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 2o52_1_B DATA FIRST_RESID 5 DATA SEQUENCE SDFLFKFLVI GSAGTGKSCL LHQFIEXXXX XXXXXXXXVE FGSRVVNVGG DATA SEQUENCE KTVKLQIWDT AGQERFRSVT RSYYRGAAGA LLVYDITSRE TYNSLAAWLT DATA SEQUENCE DARTLASPNI VVILCGNKKD LDPEREVTFL EASRFAQENE LMFLETSALT DATA SEQUENCE GENVEEAFLK CARTILNKID 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.499 174.600 -0.169 0.000 1.055 5 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 5 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 6 D N 0.326 120.616 120.400 -0.182 0.000 2.144 6 D HA 0.093 4.733 4.640 0.000 0.000 0.200 6 D C -0.110 175.709 176.300 -0.801 0.000 0.978 6 D CA 1.687 55.456 54.000 -0.384 0.000 0.833 6 D CB 0.139 40.834 40.800 -0.175 0.000 0.961 6 D HN 0.355 nan 8.370 nan 0.000 0.470 7 F N -0.704 119.117 119.950 -0.216 0.000 2.626 7 F HA 0.413 4.940 4.527 0.000 0.000 0.311 7 F C -0.495 175.064 175.800 -0.402 0.000 1.088 7 F CA -0.925 56.892 58.000 -0.304 0.000 0.949 7 F CB 2.111 40.830 39.000 -0.467 0.000 1.322 7 F HN -0.361 nan 8.300 nan 0.000 0.461 8 L N 2.838 124.033 121.223 -0.047 0.000 2.319 8 L HA 0.581 4.921 4.340 0.000 0.000 0.281 8 L C -1.724 175.238 176.870 0.154 0.000 1.005 8 L CA -0.528 54.292 54.840 -0.032 0.000 0.828 8 L CB 0.585 42.667 42.059 0.038 0.000 1.227 8 L HN 0.406 nan 8.230 nan 0.000 0.415 9 F N 3.921 123.952 119.950 0.134 0.000 2.411 9 F HA 0.377 4.904 4.527 0.000 0.000 0.352 9 F C 0.358 176.279 175.800 0.202 0.000 1.123 9 F CA -1.207 56.901 58.000 0.179 0.000 1.044 9 F CB 1.402 40.547 39.000 0.241 0.000 1.135 9 F HN 0.352 nan 8.300 nan 0.000 0.461 10 K N 3.848 124.485 120.400 0.394 0.000 2.312 10 K HA 0.369 4.689 4.320 0.000 0.000 0.287 10 K C -1.450 175.392 176.600 0.402 0.000 1.062 10 K CA -0.054 56.394 56.287 0.269 0.000 0.934 10 K CB 0.310 32.782 32.500 -0.047 0.000 1.027 10 K HN 0.300 nan 8.250 nan 0.000 0.478 11 F N 4.283 124.301 119.950 0.112 0.000 2.458 11 F HA 0.444 4.971 4.527 0.000 0.000 0.330 11 F C 0.027 175.848 175.800 0.036 0.000 1.082 11 F CA -1.096 56.957 58.000 0.088 0.000 0.995 11 F CB 1.217 40.345 39.000 0.213 0.000 1.170 11 F HN 0.321 nan 8.300 nan 0.000 0.478 12 L N 2.416 123.680 121.223 0.068 0.000 2.322 12 L HA 0.800 5.140 4.340 0.000 0.000 0.269 12 L C -1.011 175.937 176.870 0.130 0.000 1.012 12 L CA -1.211 53.658 54.840 0.048 0.000 0.815 12 L CB 1.959 43.967 42.059 -0.085 0.000 1.295 12 L HN 0.149 nan 8.230 nan 0.000 0.438 13 V N 3.046 123.086 119.914 0.211 0.000 2.419 13 V HA 0.473 4.593 4.120 0.000 0.000 0.287 13 V C -0.200 175.898 176.094 0.006 0.000 1.017 13 V CA -0.386 61.970 62.300 0.094 0.000 0.844 13 V CB 1.359 33.261 31.823 0.131 0.000 1.011 13 V HN 0.619 nan 8.190 nan 0.000 0.429 14 I N 1.425 121.936 120.570 -0.098 0.000 3.002 14 I HA 1.119 5.289 4.170 0.000 0.000 0.310 14 I C 0.230 176.012 176.117 -0.559 0.000 1.087 14 I CA -0.715 60.390 61.300 -0.325 0.000 1.017 14 I CB 2.525 40.482 38.000 -0.070 0.000 1.226 14 I HN 0.824 nan 8.210 nan 0.000 0.443 15 G N 1.784 109.791 108.800 -1.321 0.000 2.353 15 G HA2 0.062 4.022 3.960 0.000 0.000 0.424 15 G HA3 0.062 4.022 3.960 0.000 0.000 0.424 15 G C -1.042 173.225 174.900 -1.056 0.000 1.320 15 G CA -0.645 43.706 45.100 -1.247 0.000 0.995 15 G HN 0.815 nan 8.290 nan 0.000 0.580 16 S N -0.074 115.414 115.700 -0.353 0.000 2.563 16 S HA 0.506 4.976 4.470 0.000 0.000 0.284 16 S C 1.177 175.718 174.600 -0.098 0.000 1.331 16 S CA 0.399 58.594 58.200 -0.009 0.000 1.047 16 S CB 1.001 64.269 63.200 0.115 0.000 0.859 16 S HN 1.945 nan 8.310 nan 0.000 0.514 17 A N 1.713 124.509 122.820 -0.041 0.000 2.531 17 A HA 0.466 4.786 4.320 0.000 0.000 0.236 17 A C 1.557 179.106 177.584 -0.058 0.000 1.062 17 A CA 0.248 52.238 52.037 -0.079 0.000 0.760 17 A CB -0.988 17.953 19.000 -0.099 0.000 0.995 17 A HN 1.934 nan 8.150 nan 0.000 0.501 18 G N 1.041 109.804 108.800 -0.061 0.000 2.159 18 G HA2 -0.281 3.679 3.960 0.000 0.000 0.256 18 G HA3 -0.281 3.679 3.960 0.000 0.000 0.256 18 G C 0.856 175.740 174.900 -0.026 0.000 0.977 18 G CA 1.403 46.480 45.100 -0.038 0.000 0.652 18 G HN 1.994 nan 8.290 nan 0.000 0.531 19 T N -2.344 112.186 114.554 -0.039 0.000 3.088 19 T HA 0.427 4.777 4.350 0.000 0.000 0.259 19 T C 2.185 176.864 174.700 -0.035 0.000 1.122 19 T CA 1.542 63.623 62.100 -0.033 0.000 1.095 19 T CB 0.375 69.217 68.868 -0.042 0.000 0.930 19 T HN 2.182 nan 8.240 nan 0.000 0.508 20 G N 1.423 110.207 108.800 -0.026 0.000 2.141 20 G HA2 -0.206 3.754 3.960 0.000 0.000 0.164 20 G HA3 -0.206 3.754 3.960 0.000 0.000 0.164 20 G C 0.678 175.590 174.900 0.019 0.000 1.009 20 G CA 0.155 45.255 45.100 -0.001 0.000 0.677 20 G HN 0.488 nan 8.290 nan 0.000 0.508 21 K N 0.363 120.760 120.400 -0.005 0.000 2.057 21 K HA -0.017 4.303 4.320 0.000 0.000 0.207 21 K C 2.531 179.185 176.600 0.090 0.000 1.049 21 K CA 1.655 57.951 56.287 0.015 0.000 0.931 21 K CB -0.171 32.299 32.500 -0.050 0.000 0.714 21 K HN 0.319 nan 8.250 nan 0.000 0.440 22 S N 0.606 116.362 115.700 0.093 0.000 2.395 22 S HA -0.096 4.374 4.470 0.000 0.000 0.225 22 S C 2.174 176.951 174.600 0.295 0.000 1.027 22 S CA 0.749 59.061 58.200 0.187 0.000 0.965 22 S CB -0.203 63.089 63.200 0.153 0.000 0.812 22 S HN 0.356 nan 8.310 nan 0.000 0.482 23 C N 1.604 121.011 119.300 0.177 0.000 2.425 23 C HA 0.008 4.468 4.460 0.000 0.000 0.277 23 C C 2.466 177.575 174.990 0.197 0.000 1.280 23 C CA 0.442 59.560 59.018 0.168 0.000 1.744 23 C CB -1.533 26.258 27.740 0.085 0.000 1.989 23 C HN 0.523 nan 8.230 nan 0.000 0.491 24 L N 0.099 121.436 121.223 0.191 0.000 2.012 24 L HA -0.175 4.165 4.340 0.000 0.000 0.210 24 L C 2.607 179.683 176.870 0.344 0.000 1.073 24 L CA 1.123 56.121 54.840 0.264 0.000 0.748 24 L CB -0.743 41.459 42.059 0.238 0.000 0.891 24 L HN 0.306 nan 8.230 nan 0.000 0.431 25 L N -0.387 121.007 121.223 0.286 0.000 2.012 25 L HA -0.266 4.074 4.340 0.000 0.000 0.210 25 L C 2.400 179.266 176.870 -0.006 0.000 1.073 25 L CA 2.048 56.971 54.840 0.138 0.000 0.748 25 L CB -0.812 41.275 42.059 0.047 0.000 0.891 25 L HN 0.234 nan 8.230 nan 0.000 0.431 26 H N -1.675 117.452 119.070 0.095 0.000 2.423 26 H HA -0.121 4.434 4.556 -0.000 0.000 0.297 26 H C 2.195 177.547 175.328 0.041 0.000 1.075 26 H CA 1.491 57.569 56.048 0.050 0.000 1.342 26 H CB 0.076 29.861 29.762 0.037 0.000 1.395 26 H HN 0.422 nan 8.280 nan 0.000 0.530 27 Q N -0.151 119.755 119.800 0.177 0.000 2.079 27 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 27 Q C 1.875 177.937 176.000 0.104 0.000 0.974 27 Q CA 1.245 57.127 55.803 0.132 0.000 0.840 27 Q CB -0.354 28.476 28.738 0.153 0.000 0.898 27 Q HN 0.439 nan 8.270 nan 0.000 0.430 28 F N -0.040 119.861 119.950 -0.082 0.000 2.075 28 F HA -0.108 4.419 4.527 0.000 0.000 0.297 28 F C 1.697 177.366 175.800 -0.218 0.000 1.113 28 F CA 1.430 59.286 58.000 -0.240 0.000 1.218 28 F CB -0.332 38.201 39.000 -0.779 0.000 0.984 28 F HN 0.124 nan 8.300 nan 0.000 0.472 29 I N 0.069 120.486 120.570 -0.255 0.000 2.439 29 I HA -0.051 4.119 4.170 0.000 0.000 0.251 29 I C 1.574 177.569 176.117 -0.203 0.000 1.139 29 I CA 0.959 62.078 61.300 -0.303 0.000 1.438 29 I CB -0.836 37.056 38.000 -0.179 0.000 1.085 29 I HN 0.282 nan 8.210 nan 0.000 0.427 44 E N 2.825 122.912 120.200 -0.188 0.000 2.106 44 E HA 0.094 4.444 4.350 0.000 0.000 0.192 44 E C -0.412 175.645 176.600 -0.905 0.000 0.984 44 E CA 1.390 57.448 56.400 -0.570 0.000 0.806 44 E CB 0.201 29.437 29.700 -0.775 0.000 0.750 44 E HN 0.570 nan 8.360 nan 0.000 0.458 45 F N -1.506 118.347 119.950 -0.162 0.000 2.613 45 F HA 0.616 5.143 4.527 0.000 0.000 0.310 45 F C 0.210 175.940 175.800 -0.118 0.000 1.085 45 F CA -1.063 56.820 58.000 -0.196 0.000 0.945 45 F CB 2.057 40.835 39.000 -0.369 0.000 1.298 45 F HN -0.212 nan 8.300 nan 0.000 0.455 46 G N 0.165 109.028 108.800 0.106 0.000 2.638 46 G HA2 0.602 4.562 3.960 0.000 0.000 0.302 46 G HA3 0.602 4.562 3.960 0.000 0.000 0.302 46 G C -1.662 173.267 174.900 0.048 0.000 1.365 46 G CA -0.909 44.205 45.100 0.023 0.000 0.987 46 G HN 0.844 nan 8.290 nan 0.000 0.495 47 S N 0.823 116.524 115.700 0.001 0.000 2.570 47 S HA 0.873 5.343 4.470 0.000 0.000 0.286 47 S C -0.715 173.846 174.600 -0.066 0.000 1.099 47 S CA -0.976 57.221 58.200 -0.005 0.000 0.913 47 S CB 2.698 65.898 63.200 0.000 0.000 1.085 47 S HN 0.712 nan 8.310 nan 0.000 0.480 48 R N 1.134 121.592 120.500 -0.069 0.000 2.535 48 R HA 0.517 4.857 4.340 0.000 0.000 0.274 48 R C -1.861 174.386 176.300 -0.088 0.000 1.090 48 R CA -0.607 55.411 56.100 -0.137 0.000 0.930 48 R CB 2.290 32.397 30.300 -0.321 0.000 1.223 48 R HN 0.633 nan 8.270 nan 0.000 0.441 49 V N 4.632 124.491 119.914 -0.092 0.000 2.432 49 V HA 0.408 4.528 4.120 0.000 0.000 0.275 49 V C 0.093 176.154 176.094 -0.055 0.000 1.043 49 V CA -0.503 61.756 62.300 -0.068 0.000 0.925 49 V CB 1.389 33.173 31.823 -0.065 0.000 0.985 49 V HN 0.530 nan 8.190 nan 0.000 0.466 50 V N 2.125 122.027 119.914 -0.019 0.000 2.876 50 V HA 0.645 4.765 4.120 0.000 0.000 0.312 50 V C -0.503 175.608 176.094 0.028 0.000 1.085 50 V CA -0.938 61.374 62.300 0.020 0.000 0.945 50 V CB 2.335 34.219 31.823 0.101 0.000 1.017 50 V HN 0.742 nan 8.190 nan 0.000 0.428 51 N N 2.091 120.813 118.700 0.037 0.000 2.437 51 N HA 0.648 5.388 4.740 0.000 0.000 0.259 51 N C -0.954 174.596 175.510 0.068 0.000 0.983 51 N CA -0.121 52.955 53.050 0.043 0.000 0.937 51 N CB 2.002 40.507 38.487 0.029 0.000 1.122 51 N HN 0.954 nan 8.380 nan 0.000 0.499 52 V N -1.466 118.498 119.914 0.083 0.000 2.733 52 V HA 0.701 4.821 4.120 0.000 0.000 0.306 52 V C 0.687 176.838 176.094 0.096 0.000 1.084 52 V CA -0.774 61.585 62.300 0.097 0.000 0.905 52 V CB 1.162 33.063 31.823 0.130 0.000 1.010 52 V HN 0.775 nan 8.190 nan 0.000 0.424 53 G N 2.205 111.054 108.800 0.081 0.000 2.273 53 G HA2 0.131 4.091 3.960 0.000 0.000 0.280 53 G HA3 0.131 4.091 3.960 0.000 0.000 0.280 53 G C 1.396 176.338 174.900 0.069 0.000 1.047 53 G CA 0.748 45.892 45.100 0.073 0.000 0.869 53 G HN 2.929 nan 8.290 nan 0.000 0.502 54 G N -1.463 107.372 108.800 0.058 0.000 2.233 54 G HA2 -0.304 3.656 3.960 0.000 0.000 0.270 54 G HA3 -0.304 3.656 3.960 0.000 0.000 0.270 54 G C 0.304 175.236 174.900 0.053 0.000 1.011 54 G CA 1.461 46.590 45.100 0.049 0.000 0.762 54 G HN 1.041 nan 8.290 nan 0.000 0.511 55 K N -0.545 119.896 120.400 0.068 0.000 2.385 55 K HA 0.566 4.886 4.320 0.000 0.000 0.248 55 K C -0.555 176.081 176.600 0.060 0.000 0.955 55 K CA -0.683 55.650 56.287 0.077 0.000 0.816 55 K CB 1.764 34.344 32.500 0.133 0.000 1.250 55 K HN 0.029 nan 8.250 nan 0.000 0.434 56 T N 1.720 116.294 114.554 0.033 0.000 2.749 56 T HA 0.356 4.706 4.350 0.000 0.000 0.287 56 T C -0.648 174.038 174.700 -0.023 0.000 0.970 56 T CA -0.514 61.587 62.100 0.002 0.000 0.980 56 T CB 0.759 69.615 68.868 -0.020 0.000 0.924 56 T HN 0.143 nan 8.240 nan 0.000 0.456 57 V N 3.914 123.800 119.914 -0.047 0.000 2.656 57 V HA 0.475 4.595 4.120 0.000 0.000 0.307 57 V C -0.035 175.967 176.094 -0.153 0.000 1.051 57 V CA -1.107 61.099 62.300 -0.157 0.000 0.893 57 V CB 2.180 33.869 31.823 -0.224 0.000 0.999 57 V HN 0.726 nan 8.190 nan 0.000 0.426 58 K N 4.799 125.083 120.400 -0.193 0.000 2.262 58 K HA 0.545 4.865 4.320 0.000 0.000 0.282 58 K C -1.059 175.462 176.600 -0.133 0.000 1.066 58 K CA -0.465 55.747 56.287 -0.126 0.000 0.901 58 K CB 0.616 33.063 32.500 -0.088 0.000 1.089 58 K HN 0.629 nan 8.250 nan 0.000 0.476 59 L N 5.182 126.341 121.223 -0.107 0.000 2.259 59 L HA 0.236 4.576 4.340 0.000 0.000 0.288 59 L C 0.030 176.875 176.870 -0.041 0.000 1.051 59 L CA -0.393 54.332 54.840 -0.192 0.000 0.824 59 L CB 1.154 43.025 42.059 -0.314 0.000 1.206 59 L HN 0.657 nan 8.230 nan 0.000 0.429 60 Q N 4.610 124.454 119.800 0.073 0.000 2.421 60 Q HA 0.434 4.774 4.340 0.000 0.000 0.242 60 Q C -0.869 175.376 176.000 0.409 0.000 1.024 60 Q CA -0.502 55.433 55.803 0.220 0.000 0.891 60 Q CB 0.851 29.753 28.738 0.274 0.000 1.222 60 Q HN 0.590 nan 8.270 nan 0.000 0.483 61 I N 3.669 124.458 120.570 0.365 0.000 2.331 61 I HA 0.258 4.428 4.170 0.000 0.000 0.292 61 I C -0.786 175.643 176.117 0.521 0.000 0.998 61 I CA -0.578 60.997 61.300 0.458 0.000 1.267 61 I CB 0.670 38.873 38.000 0.339 0.000 1.386 61 I HN 0.497 nan 8.210 nan 0.000 0.476 62 W N 5.448 126.873 121.300 0.208 0.000 2.391 62 W HA 0.325 4.985 4.660 -0.000 0.000 0.311 62 W C 0.251 176.917 176.519 0.244 0.000 1.087 62 W CA -0.565 56.884 57.345 0.173 0.000 1.209 62 W CB 0.689 30.159 29.460 0.016 0.000 1.273 62 W HN 0.379 nan 8.180 nan 0.000 0.482 63 D N 1.423 121.991 120.400 0.281 0.000 2.210 63 D HA 0.058 4.698 4.640 0.000 0.000 0.249 63 D C 1.219 177.601 176.300 0.136 0.000 1.062 63 D CA 0.041 54.148 54.000 0.179 0.000 0.891 63 D CB 1.790 42.604 40.800 0.024 0.000 1.186 63 D HN 0.489 nan 8.370 nan 0.000 0.432 64 T N 0.662 115.142 114.554 -0.124 0.000 3.113 64 T HA 0.130 4.480 4.350 0.000 0.000 0.263 64 T C 1.230 175.821 174.700 -0.181 0.000 1.143 64 T CA 0.499 62.340 62.100 -0.431 0.000 1.090 64 T CB -0.150 68.403 68.868 -0.525 0.000 0.922 64 T HN 0.679 nan 8.240 nan 0.000 0.521 65 A N 0.452 123.216 122.820 -0.093 0.000 2.799 65 A HA 0.085 4.405 4.320 0.000 0.000 0.287 65 A C 1.821 179.401 177.584 -0.006 0.000 1.484 65 A CA 1.133 53.142 52.037 -0.047 0.000 0.813 65 A CB -2.317 16.650 19.000 -0.055 0.000 1.009 65 A HN 2.159 nan 8.150 nan 0.000 0.545 66 G N -1.989 106.793 108.800 -0.029 0.000 2.162 66 G HA2 -0.419 3.541 3.960 0.000 0.000 0.260 66 G HA3 -0.419 3.541 3.960 0.000 0.000 0.260 66 G C 0.785 175.695 174.900 0.018 0.000 0.976 66 G CA 1.477 46.572 45.100 -0.008 0.000 0.655 66 G HN 1.501 nan 8.290 nan 0.000 0.533 67 Q N 0.332 120.144 119.800 0.019 0.000 2.170 67 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 67 Q C 2.522 178.566 176.000 0.073 0.000 0.976 67 Q CA 1.816 57.671 55.803 0.087 0.000 0.858 67 Q CB -0.156 28.602 28.738 0.034 0.000 0.907 67 Q HN 0.753 nan 8.270 nan 0.000 0.433 68 E N 0.921 121.128 120.200 0.011 0.000 2.338 68 E HA -0.224 4.126 4.350 0.000 0.000 0.197 68 E C 1.396 177.979 176.600 -0.029 0.000 1.007 68 E CA 1.108 57.550 56.400 0.070 0.000 0.849 68 E CB -0.225 29.561 29.700 0.143 0.000 0.774 68 E HN 0.557 nan 8.360 nan 0.000 0.506 69 R N -0.735 119.627 120.500 -0.230 0.000 2.235 69 R HA 0.060 4.400 4.340 0.000 0.000 0.213 69 R C 1.031 176.962 176.300 -0.615 0.000 1.059 69 R CA 0.984 56.780 56.100 -0.507 0.000 0.997 69 R CB -0.290 29.533 30.300 -0.794 0.000 0.884 69 R HN 0.116 nan 8.270 nan 0.000 0.462 70 F N 0.583 120.556 119.950 0.039 0.000 2.778 70 F HA 0.326 4.853 4.527 -0.001 0.000 0.314 70 F C 0.677 176.497 175.800 0.034 0.000 1.073 70 F CA -0.540 57.479 58.000 0.031 0.000 1.218 70 F CB 0.560 39.574 39.000 0.022 0.000 1.037 70 F HN -0.075 nan 8.300 nan 0.000 0.594 71 R N -1.171 119.442 120.500 0.188 0.000 2.756 71 R HA 0.519 4.859 4.340 0.000 0.000 0.273 71 R C -0.708 175.657 176.300 0.108 0.000 1.030 71 R CA -0.791 55.389 56.100 0.133 0.000 0.887 71 R CB 0.667 31.049 30.300 0.136 0.000 1.274 71 R HN -0.079 nan 8.270 nan 0.000 0.461 72 S N 0.291 116.042 115.700 0.086 0.000 2.562 72 S HA 0.242 4.712 4.470 0.000 0.000 0.281 72 S C 0.525 175.204 174.600 0.131 0.000 1.333 72 S CA -0.829 57.422 58.200 0.085 0.000 1.052 72 S CB 1.096 64.326 63.200 0.051 0.000 0.884 72 S HN 0.378 nan 8.310 nan 0.000 0.506 73 V N 2.934 122.962 119.914 0.190 0.000 2.637 73 V HA 0.163 4.283 4.120 0.000 0.000 0.296 73 V C 1.328 177.569 176.094 0.244 0.000 1.046 73 V CA -0.271 62.151 62.300 0.202 0.000 1.066 73 V CB 0.973 32.938 31.823 0.236 0.000 0.968 73 V HN 1.065 nan 8.190 nan 0.000 0.483 74 T N 4.909 119.587 114.554 0.207 0.000 2.928 74 T HA 0.067 4.417 4.350 0.000 0.000 0.305 74 T C 1.460 176.355 174.700 0.325 0.000 1.035 74 T CA 0.010 62.246 62.100 0.227 0.000 1.145 74 T CB 0.158 69.145 68.868 0.199 0.000 0.963 74 T HN 0.714 nan 8.240 nan 0.000 0.545 75 R N 2.099 122.759 120.500 0.266 0.000 2.117 75 R HA -0.118 4.222 4.340 0.000 0.000 0.243 75 R C 2.732 179.205 176.300 0.289 0.000 1.143 75 R CA 1.885 58.150 56.100 0.276 0.000 0.968 75 R CB -0.392 29.999 30.300 0.152 0.000 0.863 75 R HN 0.815 nan 8.270 nan 0.000 0.444 76 S N -0.282 115.566 115.700 0.246 0.000 2.447 76 S HA -0.187 4.283 4.470 0.000 0.000 0.233 76 S C 1.811 176.550 174.600 0.233 0.000 1.006 76 S CA 0.623 58.954 58.200 0.218 0.000 0.957 76 S CB -0.439 62.902 63.200 0.235 0.000 0.773 76 S HN 0.482 nan 8.310 nan 0.000 0.507 77 Y N 1.371 121.776 120.300 0.174 0.000 2.081 77 Y HA -0.271 4.279 4.550 0.000 0.000 0.280 77 Y C 1.991 177.801 175.900 -0.150 0.000 1.163 77 Y CA 2.080 60.230 58.100 0.083 0.000 1.135 77 Y CB -0.516 37.913 38.460 -0.051 0.000 0.970 77 Y HN 0.274 nan 8.280 nan 0.000 0.498 78 Y N 0.011 120.294 120.300 -0.028 0.000 2.263 78 Y HA -0.068 4.482 4.550 -0.000 0.000 0.292 78 Y C 1.397 177.147 175.900 -0.249 0.000 1.130 78 Y CA 1.038 59.044 58.100 -0.157 0.000 1.179 78 Y CB -0.476 38.004 38.460 0.034 0.000 0.998 78 Y HN -0.064 nan 8.280 nan 0.000 0.532 79 R N 0.915 121.398 120.500 -0.029 0.000 2.504 79 R HA 0.169 4.509 4.340 0.000 0.000 0.291 79 R C 1.084 177.279 176.300 -0.176 0.000 0.974 79 R CA 1.183 57.246 56.100 -0.061 0.000 1.077 79 R CB -0.287 30.004 30.300 -0.014 0.000 0.926 79 R HN 0.539 nan 8.270 nan 0.000 0.407 80 G N 1.964 110.698 108.800 -0.109 0.000 2.176 80 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 80 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 80 G C 0.159 174.988 174.900 -0.118 0.000 0.979 80 G CA 0.052 45.093 45.100 -0.099 0.000 0.641 80 G HN 0.987 nan 8.290 nan 0.000 0.530 81 A N 0.142 122.862 122.820 -0.167 0.000 2.454 81 A HA 0.778 5.098 4.320 0.000 0.000 0.260 81 A C 1.508 179.031 177.584 -0.101 0.000 1.106 81 A CA 1.066 53.009 52.037 -0.156 0.000 0.780 81 A CB 0.713 19.590 19.000 -0.204 0.000 1.044 81 A HN 1.717 nan 8.150 nan 0.000 0.498 82 A N 2.614 125.396 122.820 -0.064 0.000 2.030 82 A HA 0.497 4.817 4.320 0.000 0.000 0.215 82 A C 1.155 178.570 177.584 -0.281 0.000 1.164 82 A CA 1.219 53.162 52.037 -0.156 0.000 0.697 82 A CB -0.155 18.722 19.000 -0.204 0.000 0.827 82 A HN 1.645 nan 8.150 nan 0.000 0.457 83 G N -2.405 106.174 108.800 -0.367 0.000 2.690 83 G HA2 0.662 4.622 3.960 0.000 0.000 0.291 83 G HA3 0.662 4.622 3.960 0.000 0.000 0.291 83 G C -1.220 173.287 174.900 -0.655 0.000 1.403 83 G CA 0.046 44.705 45.100 -0.735 0.000 0.864 83 G HN 1.026 nan 8.290 nan 0.000 0.480 84 A N 0.110 122.595 122.820 -0.558 0.000 2.488 84 A HA 0.683 5.003 4.320 0.000 0.000 0.298 84 A C -1.574 175.832 177.584 -0.298 0.000 1.044 84 A CA -0.540 51.308 52.037 -0.315 0.000 0.693 84 A CB 1.605 20.532 19.000 -0.120 0.000 1.272 84 A HN 0.678 nan 8.150 nan 0.000 0.402 85 L N 2.016 123.093 121.223 -0.243 0.000 2.265 85 L HA 0.473 4.813 4.340 0.000 0.000 0.288 85 L C -0.240 176.566 176.870 -0.106 0.000 1.058 85 L CA -0.161 54.544 54.840 -0.226 0.000 0.809 85 L CB 1.020 42.874 42.059 -0.342 0.000 1.179 85 L HN 0.656 nan 8.230 nan 0.000 0.429 86 L N 5.869 127.065 121.223 -0.045 0.000 2.265 86 L HA 0.644 4.984 4.340 0.000 0.000 0.289 86 L C -0.660 176.243 176.870 0.055 0.000 1.033 86 L CA -0.026 54.826 54.840 0.020 0.000 0.814 86 L CB 1.217 43.331 42.059 0.092 0.000 1.203 86 L HN 0.303 nan 8.230 nan 0.000 0.423 87 V N 6.265 126.180 119.914 0.002 0.000 2.604 87 V HA 0.585 4.705 4.120 0.000 0.000 0.305 87 V C -0.685 175.462 176.094 0.087 0.000 1.043 87 V CA -0.581 61.723 62.300 0.007 0.000 0.888 87 V CB 1.379 33.156 31.823 -0.076 0.000 0.995 87 V HN 0.764 nan 8.190 nan 0.000 0.429 88 Y N 0.621 120.940 120.300 0.031 0.000 2.638 88 Y HA 0.839 5.389 4.550 -0.000 0.000 0.339 88 Y C -1.004 174.931 175.900 0.058 0.000 1.084 88 Y CA -1.696 56.433 58.100 0.048 0.000 1.068 88 Y CB 1.460 39.990 38.460 0.116 0.000 1.294 88 Y HN 0.532 nan 8.280 nan 0.000 0.480 89 D N 1.586 122.043 120.400 0.095 0.000 2.303 89 D HA 0.200 4.840 4.640 0.000 0.000 0.236 89 D C 0.848 177.212 176.300 0.107 0.000 1.068 89 D CA -0.643 53.359 54.000 0.002 0.000 0.830 89 D CB 1.244 42.067 40.800 0.040 0.000 1.109 89 D HN 0.784 nan 8.370 nan 0.000 0.496 90 I N 1.533 122.099 120.570 -0.006 0.000 2.567 90 I HA -0.106 4.064 4.170 0.000 0.000 0.257 90 I C 1.442 177.618 176.117 0.099 0.000 1.184 90 I CA 1.443 62.816 61.300 0.121 0.000 1.451 90 I CB -0.447 37.595 38.000 0.070 0.000 1.089 90 I HN 0.359 nan 8.210 nan 0.000 0.441 91 T N -2.695 111.897 114.554 0.064 0.000 3.107 91 T HA 0.161 4.511 4.350 0.000 0.000 0.249 91 T C 0.775 175.507 174.700 0.054 0.000 1.096 91 T CA 0.188 62.316 62.100 0.047 0.000 1.012 91 T CB -0.224 68.661 68.868 0.029 0.000 0.977 91 T HN 0.301 nan 8.240 nan 0.000 0.527 92 S N 0.307 116.057 115.700 0.084 0.000 2.746 92 S HA 0.445 4.915 4.470 0.000 0.000 0.273 92 S C 0.689 175.357 174.600 0.113 0.000 1.172 92 S CA -0.917 57.332 58.200 0.082 0.000 1.116 92 S CB 1.299 64.543 63.200 0.074 0.000 1.057 92 S HN 0.413 nan 8.310 nan 0.000 0.483 93 R N 2.914 123.462 120.500 0.079 0.000 2.096 93 R HA -0.063 4.277 4.340 0.000 0.000 0.235 93 R C 1.285 177.648 176.300 0.104 0.000 1.127 93 R CA 2.069 58.221 56.100 0.086 0.000 0.968 93 R CB -0.052 30.273 30.300 0.042 0.000 0.861 93 R HN 0.605 nan 8.270 nan 0.000 0.440 94 E N -0.542 119.701 120.200 0.073 0.000 2.110 94 E HA -0.164 4.186 4.350 0.000 0.000 0.193 94 E C 1.942 178.585 176.600 0.073 0.000 0.988 94 E CA 1.949 58.382 56.400 0.055 0.000 0.804 94 E CB -0.272 29.453 29.700 0.042 0.000 0.745 94 E HN 0.571 nan 8.360 nan 0.000 0.458 95 T N -1.607 113.015 114.554 0.113 0.000 2.788 95 T HA -0.236 4.114 4.350 0.000 0.000 0.268 95 T C 1.929 176.712 174.700 0.139 0.000 1.044 95 T CA 1.169 63.357 62.100 0.146 0.000 1.139 95 T CB -0.544 68.424 68.868 0.167 0.000 0.867 95 T HN 0.272 nan 8.240 nan 0.000 0.454 96 Y N 2.979 123.254 120.300 -0.042 0.000 2.200 96 Y HA 0.009 4.559 4.550 -0.000 0.000 0.290 96 Y C 2.140 177.838 175.900 -0.337 0.000 1.137 96 Y CA 1.408 59.311 58.100 -0.329 0.000 1.163 96 Y CB -0.659 37.532 38.460 -0.448 0.000 0.988 96 Y HN 0.127 nan 8.280 nan 0.000 0.518 97 N N -0.160 118.399 118.700 -0.235 0.000 2.348 97 N HA -0.146 4.594 4.740 0.000 0.000 0.185 97 N C 1.506 176.873 175.510 -0.240 0.000 1.019 97 N CA 1.493 54.378 53.050 -0.275 0.000 0.880 97 N CB -0.336 38.093 38.487 -0.096 0.000 0.965 97 N HN 0.330 nan 8.380 nan 0.000 0.437 98 S N 0.173 115.794 115.700 -0.132 0.000 2.575 98 S HA 0.221 4.691 4.470 0.000 0.000 0.215 98 S C 1.917 176.543 174.600 0.043 0.000 0.966 98 S CA -0.226 57.962 58.200 -0.020 0.000 0.911 98 S CB 0.268 63.556 63.200 0.147 0.000 0.780 98 S HN 0.226 nan 8.310 nan 0.000 0.514 99 L N 1.377 122.540 121.223 -0.099 0.000 2.079 99 L HA -0.166 4.174 4.340 0.000 0.000 0.210 99 L C 2.786 179.717 176.870 0.102 0.000 1.081 99 L CA 1.423 56.260 54.840 -0.004 0.000 0.752 99 L CB -0.635 41.213 42.059 -0.353 0.000 0.896 99 L HN 0.387 nan 8.230 nan 0.000 0.433 100 A N -0.241 122.586 122.820 0.011 0.000 1.930 100 A HA -0.097 4.223 4.320 0.000 0.000 0.217 100 A C 2.532 180.126 177.584 0.017 0.000 1.175 100 A CA 1.485 53.581 52.037 0.098 0.000 0.627 100 A CB -0.591 18.456 19.000 0.077 0.000 0.815 100 A HN 0.394 nan 8.150 nan 0.000 0.443 101 A N -0.999 121.779 122.820 -0.070 0.000 1.877 101 A HA -0.160 4.160 4.320 0.000 0.000 0.216 101 A C 1.995 179.455 177.584 -0.207 0.000 1.186 101 A CA 1.359 53.281 52.037 -0.191 0.000 0.620 101 A CB -0.961 17.850 19.000 -0.314 0.000 0.822 101 A HN 0.746 nan 8.150 nan 0.000 0.443 102 W N -0.682 120.624 121.300 0.009 0.000 2.358 102 W HA -0.098 4.562 4.660 0.000 0.000 0.303 102 W C 2.046 178.596 176.519 0.051 0.000 1.208 102 W CA 0.885 58.263 57.345 0.055 0.000 1.274 102 W CB -0.363 29.139 29.460 0.070 0.000 1.138 102 W HN 0.379 nan 8.180 nan 0.000 0.515 103 L N 0.276 121.647 121.223 0.246 0.000 2.027 103 L HA -0.139 4.201 4.340 0.000 0.000 0.206 103 L C 2.253 179.150 176.870 0.046 0.000 1.074 103 L CA 2.296 57.220 54.840 0.140 0.000 0.745 103 L CB -1.362 40.771 42.059 0.122 0.000 0.898 103 L HN -0.153 nan 8.230 nan 0.000 0.433 104 T N -0.229 114.326 114.554 0.002 0.000 2.699 104 T HA -0.196 4.154 4.350 0.000 0.000 0.268 104 T C 1.492 176.132 174.700 -0.099 0.000 1.036 104 T CA 1.699 63.765 62.100 -0.056 0.000 1.147 104 T CB -0.424 68.398 68.868 -0.078 0.000 0.862 104 T HN 0.402 nan 8.240 nan 0.000 0.446 105 D N 1.144 121.473 120.400 -0.119 0.000 2.097 105 D HA -0.002 4.638 4.640 0.000 0.000 0.195 105 D C 2.411 178.486 176.300 -0.375 0.000 0.989 105 D CA 1.252 55.093 54.000 -0.265 0.000 0.827 105 D CB -0.634 40.019 40.800 -0.244 0.000 0.966 105 D HN 0.393 nan 8.370 nan 0.000 0.456 106 A N 1.038 123.796 122.820 -0.103 0.000 1.873 106 A HA -0.240 4.080 4.320 0.000 0.000 0.218 106 A C 2.199 179.743 177.584 -0.065 0.000 1.193 106 A CA 1.766 53.812 52.037 0.015 0.000 0.629 106 A CB -0.550 18.542 19.000 0.153 0.000 0.826 106 A HN 0.151 nan 8.150 nan 0.000 0.447 107 R N -1.401 119.058 120.500 -0.068 0.000 2.153 107 R HA -0.017 4.323 4.340 0.000 0.000 0.218 107 R C 2.140 178.387 176.300 -0.088 0.000 1.072 107 R CA 1.498 57.556 56.100 -0.070 0.000 0.990 107 R CB -0.370 29.894 30.300 -0.061 0.000 0.889 107 R HN 0.556 nan 8.270 nan 0.000 0.452 108 T N 0.821 115.303 114.554 -0.120 0.000 2.851 108 T HA 0.034 4.384 4.350 0.000 0.000 0.262 108 T C 1.666 176.287 174.700 -0.133 0.000 1.043 108 T CA 0.866 62.893 62.100 -0.121 0.000 1.140 108 T CB 0.115 68.902 68.868 -0.134 0.000 0.872 108 T HN 0.118 nan 8.240 nan 0.000 0.446 109 L N -0.277 120.818 121.223 -0.214 0.000 2.515 109 L HA 0.394 4.734 4.340 0.000 0.000 0.223 109 L C 2.495 179.334 176.870 -0.052 0.000 1.079 109 L CA 0.192 54.920 54.840 -0.187 0.000 0.857 109 L CB -0.260 41.550 42.059 -0.416 0.000 1.050 109 L HN 0.199 nan 8.230 nan 0.000 0.476 110 A N -0.796 122.000 122.820 -0.040 0.000 1.982 110 A HA 0.349 4.669 4.320 0.000 0.000 0.217 110 A C 0.812 178.376 177.584 -0.034 0.000 1.457 110 A CA 0.821 52.859 52.037 0.001 0.000 0.654 110 A CB 0.285 19.301 19.000 0.026 0.000 1.150 110 A HN 0.216 nan 8.150 nan 0.000 0.509 111 S N -2.252 113.420 115.700 -0.047 0.000 2.608 111 S HA 0.361 4.831 4.470 0.000 0.000 0.285 111 S C -2.787 171.779 174.600 -0.058 0.000 1.108 111 S CA -0.211 57.958 58.200 -0.051 0.000 0.858 111 S CB 1.359 64.529 63.200 -0.050 0.000 1.077 111 S HN 0.010 nan 8.310 nan 0.000 0.450 112 P HA -0.025 nan 4.420 nan 0.000 0.223 112 P C 0.475 177.736 177.300 -0.064 0.000 1.144 112 P CA 1.088 64.153 63.100 -0.058 0.000 0.783 112 P CB -0.172 31.497 31.700 -0.052 0.000 0.771 113 N N -0.572 118.087 118.700 -0.067 0.000 2.280 113 N HA 0.074 4.814 4.740 0.000 0.000 0.192 113 N C 0.840 176.290 175.510 -0.101 0.000 1.109 113 N CA -0.330 52.673 53.050 -0.079 0.000 0.855 113 N CB 0.068 38.511 38.487 -0.073 0.000 0.974 113 N HN 0.266 nan 8.380 nan 0.000 0.482 114 I N 1.826 122.337 120.570 -0.099 0.000 2.752 114 I HA -0.103 4.067 4.170 0.000 0.000 0.289 114 I C -0.264 175.765 176.117 -0.147 0.000 1.197 114 I CA 0.099 61.324 61.300 -0.126 0.000 1.432 114 I CB 0.659 38.602 38.000 -0.096 0.000 1.359 114 I HN -0.276 nan 8.210 nan 0.000 0.571 115 V N 8.402 128.194 119.914 -0.204 0.000 2.432 115 V HA 0.194 4.314 4.120 0.000 0.000 0.271 115 V C 0.020 175.974 176.094 -0.234 0.000 1.046 115 V CA -0.305 61.869 62.300 -0.209 0.000 0.945 115 V CB 1.165 32.845 31.823 -0.238 0.000 0.992 115 V HN 0.466 nan 8.190 nan 0.000 0.471 116 V N 6.868 126.683 119.914 -0.164 0.000 2.487 116 V HA 0.524 4.644 4.120 0.000 0.000 0.298 116 V C -0.308 175.724 176.094 -0.103 0.000 1.028 116 V CA -0.563 61.654 62.300 -0.137 0.000 0.860 116 V CB 1.934 33.713 31.823 -0.072 0.000 0.991 116 V HN 0.756 nan 8.190 nan 0.000 0.427 117 I N 4.805 125.307 120.570 -0.113 0.000 2.412 117 I HA 0.558 4.728 4.170 0.000 0.000 0.296 117 I C -0.760 175.366 176.117 0.014 0.000 0.987 117 I CA -0.839 60.430 61.300 -0.052 0.000 1.180 117 I CB 1.563 39.507 38.000 -0.093 0.000 1.340 117 I HN 0.618 nan 8.210 nan 0.000 0.455 118 L N 8.484 129.787 121.223 0.133 0.000 2.290 118 L HA 0.433 4.773 4.340 0.000 0.000 0.284 118 L C -1.129 175.934 176.870 0.320 0.000 1.078 118 L CA 0.181 55.183 54.840 0.270 0.000 0.815 118 L CB 0.437 42.720 42.059 0.374 0.000 1.162 118 L HN 0.683 nan 8.230 nan 0.000 0.435 119 C N 4.226 123.655 119.300 0.215 0.000 2.301 119 C HA 0.636 5.096 4.460 0.000 0.000 0.323 119 C C 0.860 175.832 174.990 -0.031 0.000 1.265 119 C CA -1.035 58.027 59.018 0.074 0.000 1.503 119 C CB 0.416 28.122 27.740 -0.055 0.000 2.195 119 C HN 0.988 nan 8.230 nan 0.000 0.477 120 G N 3.157 111.922 108.800 -0.059 0.000 2.639 120 G HA2 0.279 4.239 3.960 0.000 0.000 0.312 120 G HA3 0.279 4.239 3.960 0.000 0.000 0.312 120 G C -0.178 174.509 174.900 -0.355 0.000 0.911 120 G CA 0.075 44.828 45.100 -0.578 0.000 1.410 120 G HN 0.747 nan 8.290 nan 0.000 0.469 121 N N 1.241 119.718 118.700 -0.371 0.000 2.408 121 N HA 0.236 4.976 4.740 0.000 0.000 0.260 121 N C 0.764 176.198 175.510 -0.127 0.000 1.242 121 N CA -0.364 52.581 53.050 -0.174 0.000 0.959 121 N CB 0.393 38.809 38.487 -0.118 0.000 1.201 121 N HN 0.485 nan 8.380 nan 0.000 0.511 122 K N -0.815 119.548 120.400 -0.063 0.000 3.167 122 K HA -0.217 4.103 4.320 0.000 0.000 0.272 122 K C 0.395 176.982 176.600 -0.022 0.000 1.137 122 K CA 0.838 57.106 56.287 -0.032 0.000 0.800 122 K CB -1.509 30.977 32.500 -0.024 0.000 1.253 122 K HN 0.774 nan 8.250 nan 0.000 0.497 123 K N 0.901 121.286 120.400 -0.024 0.000 2.362 123 K HA -0.150 4.170 4.320 0.000 0.000 0.200 123 K C 1.211 177.809 176.600 -0.004 0.000 1.046 123 K CA 1.839 58.120 56.287 -0.009 0.000 0.952 123 K CB -0.023 32.470 32.500 -0.011 0.000 0.753 123 K HN 0.374 nan 8.250 nan 0.000 0.466 124 D N 1.497 121.894 120.400 -0.004 0.000 2.354 124 D HA -0.186 4.454 4.640 0.000 0.000 0.216 124 D C 1.230 177.531 176.300 0.001 0.000 0.970 124 D CA 0.718 54.718 54.000 -0.001 0.000 0.905 124 D CB -0.102 40.698 40.800 0.000 0.000 0.903 124 D HN 0.367 nan 8.370 nan 0.000 0.508 125 L N 0.750 121.974 121.223 0.002 0.000 2.912 125 L HA 0.140 4.480 4.340 0.000 0.000 0.240 125 L C 1.299 178.175 176.870 0.010 0.000 1.262 125 L CA -0.356 54.487 54.840 0.006 0.000 1.058 125 L CB 0.138 42.200 42.059 0.006 0.000 1.383 125 L HN -0.195 nan 8.230 nan 0.000 0.512 126 D N 2.039 122.445 120.400 0.010 0.000 2.170 126 D HA -0.192 4.448 4.640 0.000 0.000 0.193 126 D C -0.634 175.675 176.300 0.015 0.000 1.004 126 D CA 1.767 55.776 54.000 0.015 0.000 0.860 126 D CB -0.239 40.567 40.800 0.010 0.000 0.931 126 D HN 0.200 nan 8.370 nan 0.000 0.448 127 P HA -0.063 nan 4.420 nan 0.000 0.225 127 P C 0.202 177.509 177.300 0.011 0.000 1.148 127 P CA 1.032 64.137 63.100 0.009 0.000 0.779 127 P CB 0.016 31.720 31.700 0.006 0.000 0.780 128 E N -1.126 119.082 120.200 0.013 0.000 2.476 128 E HA 0.050 4.400 4.350 0.000 0.000 0.196 128 E C 0.667 177.278 176.600 0.019 0.000 1.029 128 E CA -0.397 56.011 56.400 0.014 0.000 0.896 128 E CB 0.061 29.769 29.700 0.014 0.000 1.012 128 E HN 0.208 nan 8.360 nan 0.000 0.475 129 R N 1.846 122.358 120.500 0.022 0.000 2.537 129 R HA -0.085 4.255 4.340 0.000 0.000 0.281 129 R C 0.258 176.570 176.300 0.020 0.000 0.988 129 R CA 0.828 56.945 56.100 0.029 0.000 1.077 129 R CB 0.366 30.687 30.300 0.036 0.000 0.932 129 R HN 0.124 nan 8.270 nan 0.000 0.409 130 E N 2.555 122.766 120.200 0.019 0.000 2.539 130 E HA 0.106 4.456 4.350 0.000 0.000 0.215 130 E C -0.672 175.902 176.600 -0.044 0.000 0.965 130 E CA -0.074 56.326 56.400 -0.001 0.000 1.019 130 E CB 1.259 30.965 29.700 0.010 0.000 1.059 130 E HN 0.306 nan 8.360 nan 0.000 0.496 131 V N 2.132 122.016 119.914 -0.051 0.000 2.531 131 V HA 0.182 4.302 4.120 0.000 0.000 0.301 131 V C 0.280 176.323 176.094 -0.084 0.000 1.034 131 V CA -0.986 61.200 62.300 -0.190 0.000 0.865 131 V CB 1.615 33.242 31.823 -0.327 0.000 0.995 131 V HN 0.166 nan 8.190 nan 0.000 0.424 132 T N 1.003 115.494 114.554 -0.106 0.000 2.899 132 T HA 0.280 4.630 4.350 0.000 0.000 0.295 132 T C 0.905 175.663 174.700 0.097 0.000 1.033 132 T CA -0.110 62.005 62.100 0.025 0.000 1.084 132 T CB 0.731 69.614 68.868 0.025 0.000 0.979 132 T HN 0.454 nan 8.240 nan 0.000 0.532 133 F N 2.684 122.698 119.950 0.108 0.000 2.126 133 F HA -0.012 4.515 4.527 0.000 0.000 0.299 133 F C 2.667 178.590 175.800 0.205 0.000 1.096 133 F CA 2.405 60.559 58.000 0.256 0.000 1.255 133 F CB -0.910 38.217 39.000 0.212 0.000 0.997 133 F HN 0.592 nan 8.300 nan 0.000 0.479 134 L N 1.104 122.466 121.223 0.232 0.000 1.971 134 L HA -0.227 4.113 4.340 0.000 0.000 0.215 134 L C 2.355 179.195 176.870 -0.050 0.000 1.072 134 L CA 2.721 57.628 54.840 0.112 0.000 0.758 134 L CB -2.070 40.066 42.059 0.128 0.000 0.889 134 L HN 0.563 nan 8.230 nan 0.000 0.433 135 E N -0.057 120.099 120.200 -0.072 0.000 2.106 135 E HA -0.073 4.277 4.350 0.000 0.000 0.192 135 E C 2.220 178.741 176.600 -0.132 0.000 0.984 135 E CA 1.370 57.717 56.400 -0.088 0.000 0.806 135 E CB -0.465 29.171 29.700 -0.107 0.000 0.750 135 E HN 0.657 nan 8.360 nan 0.000 0.458 136 A N 1.338 123.965 122.820 -0.322 0.000 1.930 136 A HA -0.154 4.166 4.320 0.000 0.000 0.217 136 A C 2.391 179.509 177.584 -0.776 0.000 1.175 136 A CA 1.653 53.388 52.037 -0.503 0.000 0.627 136 A CB -0.727 17.854 19.000 -0.700 0.000 0.815 136 A HN 0.336 nan 8.150 nan 0.000 0.443 137 S N -0.619 114.636 115.700 -0.742 0.000 2.368 137 S HA -0.173 4.297 4.470 0.000 0.000 0.224 137 S C 2.194 176.676 174.600 -0.197 0.000 1.029 137 S CA 1.355 59.276 58.200 -0.466 0.000 0.988 137 S CB -0.337 62.686 63.200 -0.296 0.000 0.838 137 S HN 0.621 nan 8.310 nan 0.000 0.462 138 R N -0.501 119.926 120.500 -0.121 0.000 2.083 138 R HA -0.098 4.242 4.340 0.000 0.000 0.237 138 R C 2.144 178.415 176.300 -0.047 0.000 1.137 138 R CA 1.851 57.921 56.100 -0.049 0.000 0.951 138 R CB -0.721 29.573 30.300 -0.010 0.000 0.851 138 R HN 0.558 nan 8.270 nan 0.000 0.434 139 F N 1.557 121.407 119.950 -0.166 0.000 2.126 139 F HA -0.202 4.326 4.527 0.000 0.000 0.299 139 F C 2.287 177.986 175.800 -0.170 0.000 1.096 139 F CA 1.416 59.319 58.000 -0.163 0.000 1.255 139 F CB -0.385 38.507 39.000 -0.180 0.000 0.997 139 F HN 0.001 nan 8.300 nan 0.000 0.479 140 A N 0.184 122.882 122.820 -0.204 0.000 1.865 140 A HA -0.261 4.059 4.320 0.000 0.000 0.217 140 A C 2.150 179.604 177.584 -0.216 0.000 1.191 140 A CA 2.011 53.914 52.037 -0.222 0.000 0.623 140 A CB -1.035 17.916 19.000 -0.083 0.000 0.826 140 A HN 0.613 nan 8.150 nan 0.000 0.444 141 Q N -1.163 118.551 119.800 -0.143 0.000 2.084 141 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 141 Q C 2.370 178.282 176.000 -0.146 0.000 0.978 141 Q CA 1.992 57.732 55.803 -0.105 0.000 0.844 141 Q CB -0.498 28.207 28.738 -0.055 0.000 0.898 141 Q HN 0.831 nan 8.270 nan 0.000 0.426 142 E N 1.689 121.778 120.200 -0.185 0.000 2.147 142 E HA -0.220 4.130 4.350 0.000 0.000 0.199 142 E C 1.388 177.837 176.600 -0.253 0.000 1.005 142 E CA 1.676 57.955 56.400 -0.202 0.000 0.810 142 E CB -0.699 28.875 29.700 -0.210 0.000 0.736 142 E HN 0.380 nan 8.360 nan 0.000 0.460 143 N N -0.157 118.321 118.700 -0.369 0.000 2.270 143 N HA 0.054 4.794 4.740 0.000 0.000 0.198 143 N C -0.630 174.746 175.510 -0.222 0.000 1.117 143 N CA 0.609 53.452 53.050 -0.345 0.000 0.845 143 N CB 0.643 38.795 38.487 -0.558 0.000 0.980 143 N HN 0.549 nan 8.380 nan 0.000 0.486 144 E N 0.595 120.691 120.200 -0.173 0.000 2.320 144 E HA -0.181 4.170 4.350 0.000 0.000 0.234 144 E C -0.893 175.649 176.600 -0.096 0.000 1.183 144 E CA 0.383 56.716 56.400 -0.112 0.000 0.713 144 E CB -1.525 28.119 29.700 -0.093 0.000 1.226 144 E HN 0.386 nan 8.360 nan 0.000 0.382 145 L N 0.165 121.331 121.223 -0.096 0.000 2.342 145 L HA 0.533 4.873 4.340 0.000 0.000 0.271 145 L C 0.793 177.669 176.870 0.009 0.000 1.008 145 L CA -1.174 53.635 54.840 -0.052 0.000 0.818 145 L CB 1.227 43.252 42.059 -0.056 0.000 1.296 145 L HN 0.013 nan 8.230 nan 0.000 0.427 146 M N 2.137 121.754 119.600 0.028 0.000 2.240 146 M HA 0.251 4.731 4.480 0.000 0.000 0.333 146 M C -0.769 175.633 176.300 0.169 0.000 1.110 146 M CA 0.313 55.660 55.300 0.077 0.000 1.173 146 M CB 0.726 33.350 32.600 0.040 0.000 1.458 146 M HN 0.365 nan 8.290 nan 0.000 0.458 147 F N 3.421 123.381 119.950 0.018 0.000 2.561 147 F HA 0.711 5.238 4.527 0.000 0.000 0.313 147 F C -2.070 173.777 175.800 0.079 0.000 1.126 147 F CA -1.181 56.840 58.000 0.034 0.000 0.918 147 F CB 1.148 40.138 39.000 -0.016 0.000 1.199 147 F HN 0.454 nan 8.300 nan 0.000 0.444 148 L N 4.790 125.719 121.223 -0.490 0.000 2.445 148 L HA 0.437 4.777 4.340 0.000 0.000 0.262 148 L C -0.851 175.686 176.870 -0.554 0.000 0.974 148 L CA -0.889 53.654 54.840 -0.496 0.000 0.822 148 L CB 2.583 44.537 42.059 -0.174 0.000 1.339 148 L HN 0.548 nan 8.230 nan 0.000 0.409 149 E N 1.416 121.374 120.200 -0.402 0.000 2.283 149 E HA 0.433 4.783 4.350 0.000 0.000 0.278 149 E C -0.598 175.941 176.600 -0.102 0.000 1.027 149 E CA -0.294 56.006 56.400 -0.167 0.000 0.843 149 E CB 1.723 31.412 29.700 -0.019 0.000 1.062 149 E HN 0.612 nan 8.360 nan 0.000 0.401 150 T N -0.959 113.547 114.554 -0.080 0.000 2.916 150 T HA 0.531 4.881 4.350 0.000 0.000 0.292 150 T C -0.385 174.297 174.700 -0.029 0.000 1.064 150 T CA -0.951 61.123 62.100 -0.044 0.000 1.011 150 T CB 1.819 70.666 68.868 -0.035 0.000 1.152 150 T HN 0.214 nan 8.240 nan 0.000 0.510 151 S N -0.293 115.406 115.700 -0.001 0.000 2.789 151 S HA 0.578 5.048 4.470 0.000 0.000 0.286 151 S C 1.079 175.699 174.600 0.034 0.000 1.153 151 S CA -0.201 58.004 58.200 0.007 0.000 1.084 151 S CB 0.492 63.696 63.200 0.006 0.000 1.036 151 S HN 1.089 nan 8.310 nan 0.000 0.484 152 A N 4.508 127.353 122.820 0.042 0.000 2.019 152 A HA 0.023 4.343 4.320 0.000 0.000 0.219 152 A C 1.832 179.450 177.584 0.057 0.000 1.164 152 A CA 1.231 53.311 52.037 0.071 0.000 0.644 152 A CB -0.488 18.559 19.000 0.080 0.000 0.805 152 A HN 0.808 nan 8.150 nan 0.000 0.449 153 L N 0.283 121.527 121.223 0.035 0.000 2.005 153 L HA -0.101 4.239 4.340 0.000 0.000 0.207 153 L C 2.665 179.551 176.870 0.027 0.000 1.072 153 L CA 2.957 57.812 54.840 0.026 0.000 0.744 153 L CB -0.830 41.238 42.059 0.015 0.000 0.895 153 L HN 0.507 nan 8.230 nan 0.000 0.433 154 T N -4.178 110.391 114.554 0.025 0.000 3.057 154 T HA 0.306 4.656 4.350 0.000 0.000 0.254 154 T C 1.464 176.183 174.700 0.032 0.000 1.094 154 T CA 0.475 62.589 62.100 0.023 0.000 1.088 154 T CB 0.034 68.911 68.868 0.015 0.000 0.934 154 T HN 0.688 nan 8.240 nan 0.000 0.497 155 G N 1.186 110.014 108.800 0.046 0.000 2.175 155 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 155 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 155 G C -0.176 174.762 174.900 0.063 0.000 0.982 155 G CA 0.118 45.257 45.100 0.065 0.000 0.641 155 G HN 0.783 nan 8.290 nan 0.000 0.527 156 E N 0.980 121.205 120.200 0.041 0.000 2.328 156 E HA 0.286 4.636 4.350 0.000 0.000 0.265 156 E C 1.011 177.629 176.600 0.031 0.000 1.057 156 E CA 0.258 56.675 56.400 0.028 0.000 0.916 156 E CB -0.041 29.664 29.700 0.008 0.000 0.993 156 E HN 0.287 nan 8.360 nan 0.000 0.446 157 N N 2.259 120.982 118.700 0.038 0.000 2.909 157 N HA -0.208 4.532 4.740 0.000 0.000 0.242 157 N C 0.767 176.321 175.510 0.073 0.000 0.975 157 N CA 0.947 54.018 53.050 0.036 0.000 0.921 157 N CB -1.377 37.105 38.487 -0.008 0.000 1.112 157 N HN 0.298 nan 8.380 nan 0.000 0.581 158 V N 0.783 120.771 119.914 0.124 0.000 2.270 158 V HA -0.213 3.907 4.120 0.000 0.000 0.245 158 V C 2.419 178.715 176.094 0.336 0.000 1.043 158 V CA 2.486 64.917 62.300 0.217 0.000 1.014 158 V CB -0.388 31.583 31.823 0.248 0.000 0.645 158 V HN 0.415 nan 8.190 nan 0.000 0.447 159 E N 0.553 120.952 120.200 0.332 0.000 2.065 159 E HA -0.328 4.022 4.350 0.000 0.000 0.201 159 E C 2.081 178.846 176.600 0.275 0.000 1.016 159 E CA 2.136 58.770 56.400 0.391 0.000 0.818 159 E CB -0.289 29.570 29.700 0.266 0.000 0.749 159 E HN 0.562 nan 8.360 nan 0.000 0.453 160 E N -0.073 120.229 120.200 0.170 0.000 2.097 160 E HA -0.219 4.131 4.350 0.000 0.000 0.196 160 E C 1.810 178.454 176.600 0.074 0.000 1.000 160 E CA 1.708 58.173 56.400 0.107 0.000 0.804 160 E CB -0.594 29.144 29.700 0.063 0.000 0.740 160 E HN 0.401 nan 8.360 nan 0.000 0.454 161 A N -0.560 122.280 122.820 0.033 0.000 1.877 161 A HA -0.140 4.180 4.320 0.000 0.000 0.216 161 A C 2.144 179.641 177.584 -0.145 0.000 1.186 161 A CA 1.542 53.522 52.037 -0.095 0.000 0.620 161 A CB -0.962 17.920 19.000 -0.197 0.000 0.822 161 A HN 0.343 nan 8.150 nan 0.000 0.443 162 F N 0.076 119.955 119.950 -0.119 0.000 2.102 162 F HA -0.100 4.427 4.527 0.000 0.000 0.298 162 F C 2.200 178.014 175.800 0.023 0.000 1.105 162 F CA 1.472 59.359 58.000 -0.188 0.000 1.239 162 F CB -0.439 37.942 39.000 -1.031 0.000 0.991 162 F HN 0.086 nan 8.300 nan 0.000 0.474 163 L N -0.301 121.055 121.223 0.222 0.000 2.056 163 L HA -0.215 4.125 4.340 0.000 0.000 0.207 163 L C 2.430 179.402 176.870 0.171 0.000 1.078 163 L CA 1.389 56.359 54.840 0.218 0.000 0.749 163 L CB -0.715 41.465 42.059 0.203 0.000 0.901 163 L HN 0.074 nan 8.230 nan 0.000 0.433 164 K N -0.317 120.153 120.400 0.117 0.000 2.044 164 K HA -0.268 4.052 4.320 0.000 0.000 0.210 164 K C 2.366 179.006 176.600 0.066 0.000 1.049 164 K CA 2.017 58.348 56.287 0.074 0.000 0.927 164 K CB -0.366 32.157 32.500 0.038 0.000 0.713 164 K HN 0.355 nan 8.250 nan 0.000 0.443 165 C N 0.079 119.419 119.300 0.067 0.000 2.432 165 C HA -0.034 4.426 4.460 0.000 0.000 0.277 165 C C 2.762 177.835 174.990 0.138 0.000 1.249 165 C CA 1.165 60.193 59.018 0.016 0.000 1.725 165 C CB -1.035 26.640 27.740 -0.109 0.000 2.028 165 C HN 0.617 nan 8.230 nan 0.000 0.477 166 A N 0.025 123.068 122.820 0.372 0.000 1.902 166 A HA -0.167 4.153 4.320 0.000 0.000 0.217 166 A C 2.248 179.986 177.584 0.256 0.000 1.181 166 A CA 1.749 54.054 52.037 0.447 0.000 0.623 166 A CB -0.637 18.623 19.000 0.432 0.000 0.818 166 A HN 0.707 nan 8.150 nan 0.000 0.443 167 R N -0.920 119.685 120.500 0.175 0.000 2.073 167 R HA -0.084 4.256 4.340 0.000 0.000 0.234 167 R C 2.319 178.652 176.300 0.055 0.000 1.134 167 R CA 1.991 58.160 56.100 0.114 0.000 0.952 167 R CB -0.617 29.739 30.300 0.093 0.000 0.850 167 R HN 0.558 nan 8.270 nan 0.000 0.433 168 T N 0.891 115.459 114.554 0.023 0.000 2.788 168 T HA -0.112 4.238 4.350 0.000 0.000 0.268 168 T C 1.801 176.453 174.700 -0.079 0.000 1.044 168 T CA 1.271 63.354 62.100 -0.028 0.000 1.139 168 T CB -0.166 68.674 68.868 -0.046 0.000 0.867 168 T HN 0.142 nan 8.240 nan 0.000 0.454 169 I N 0.690 121.184 120.570 -0.126 0.000 2.142 169 I HA -0.146 4.024 4.170 0.000 0.000 0.240 169 I C 2.368 178.356 176.117 -0.215 0.000 1.078 169 I CA 1.237 62.372 61.300 -0.276 0.000 1.343 169 I CB -0.458 37.181 38.000 -0.603 0.000 1.046 169 I HN 0.168 nan 8.210 nan 0.000 0.405 170 L N 0.670 121.849 121.223 -0.073 0.000 2.043 170 L HA -0.283 4.057 4.340 0.000 0.000 0.212 170 L C 2.380 179.230 176.870 -0.034 0.000 1.075 170 L CA 1.392 56.222 54.840 -0.017 0.000 0.752 170 L CB -0.767 41.352 42.059 0.101 0.000 0.891 170 L HN 0.382 nan 8.230 nan 0.000 0.432 171 N N 0.193 118.880 118.700 -0.021 0.000 2.104 171 N HA -0.196 4.544 4.740 0.000 0.000 0.190 171 N C 1.742 177.230 175.510 -0.036 0.000 1.024 171 N CA 1.341 54.381 53.050 -0.016 0.000 0.853 171 N CB -0.215 38.264 38.487 -0.013 0.000 1.008 171 N HN 0.346 nan 8.380 nan 0.000 0.424 172 K N 0.525 120.884 120.400 -0.067 0.000 2.211 172 K HA 0.093 4.413 4.320 0.000 0.000 0.203 172 K C 0.856 177.413 176.600 -0.073 0.000 1.050 172 K CA 0.476 56.719 56.287 -0.074 0.000 0.945 172 K CB 0.018 32.456 32.500 -0.102 0.000 0.732 172 K HN 0.191 nan 8.250 nan 0.000 0.451 173 I N 1.733 122.245 120.570 -0.096 0.000 3.648 173 I HA 0.008 4.178 4.170 0.000 0.000 0.305 173 I C -0.178 175.930 176.117 -0.015 0.000 1.345 173 I CA 0.146 61.398 61.300 -0.079 0.000 1.325 173 I CB -0.347 37.537 38.000 -0.193 0.000 1.188 173 I HN 0.085 nan 8.210 nan 0.000 0.460 174 D N 0.000 120.397 120.400 -0.006 0.000 6.856 174 D HA 0.000 4.640 4.640 0.000 0.000 0.175 174 D CA 0.000 54.009 54.000 0.015 0.000 0.868 174 D CB 0.000 40.810 40.800 0.017 0.000 0.688 174 D HN 0.000 nan 8.370 nan 0.000 0.683