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 3knf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNXXK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI 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 0.000 176.381 176.300 0.134 0.000 1.140 1 M CA 0.000 55.481 55.300 0.302 0.000 0.988 1 M CB 0.000 32.737 32.600 0.228 0.000 1.302 2 R N 1.462 122.005 120.500 0.071 0.000 2.604 2 R HA 0.977 5.317 4.340 -0.000 0.000 0.287 2 R C -0.876 175.394 176.300 -0.050 0.000 0.970 2 R CA -0.986 55.026 56.100 -0.147 0.000 0.946 2 R CB 2.667 32.763 30.300 -0.341 0.000 1.127 2 R HN 0.906 nan 8.270 nan 0.000 0.473 3 V N 1.989 121.834 119.914 -0.115 0.000 3.049 3 V HA 0.430 4.549 4.120 -0.000 0.000 0.309 3 V C -1.396 174.737 176.094 0.065 0.000 1.148 3 V CA -0.720 61.591 62.300 0.018 0.000 0.990 3 V CB 2.692 34.528 31.823 0.022 0.000 1.039 3 V HN 0.483 nan 8.190 nan 0.000 0.430 4 V N 6.829 126.856 119.914 0.189 0.000 2.325 4 V HA 0.478 4.598 4.120 -0.000 0.000 0.280 4 V C -0.310 175.909 176.094 0.209 0.000 1.016 4 V CA -0.555 61.888 62.300 0.239 0.000 0.818 4 V CB 1.337 33.327 31.823 0.278 0.000 1.019 4 V HN 0.618 nan 8.190 nan 0.000 0.434 5 I N 4.701 125.342 120.570 0.118 0.000 2.352 5 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 5 I C 0.294 176.453 176.117 0.070 0.000 1.036 5 I CA 0.133 61.476 61.300 0.071 0.000 1.336 5 I CB 0.984 39.003 38.000 0.032 0.000 1.407 5 I HN 0.643 nan 8.210 nan 0.000 0.497 6 Q N 5.477 125.312 119.800 0.058 0.000 2.353 6 Q HA 0.459 4.799 4.340 -0.000 0.000 0.268 6 Q C -0.410 175.586 176.000 -0.006 0.000 1.045 6 Q CA -0.910 54.920 55.803 0.046 0.000 0.811 6 Q CB 3.122 31.924 28.738 0.106 0.000 1.305 6 Q HN 0.455 nan 8.270 nan 0.000 0.447 7 R N 1.526 121.992 120.500 -0.057 0.000 2.340 7 R HA 0.417 4.756 4.340 -0.000 0.000 0.300 7 R C -0.673 175.619 176.300 -0.014 0.000 1.069 7 R CA -0.225 55.808 56.100 -0.111 0.000 0.984 7 R CB 0.655 30.778 30.300 -0.294 0.000 1.003 7 R HN 0.498 nan 8.270 nan 0.000 0.459 8 V N 1.614 121.557 119.914 0.048 0.000 2.841 8 V HA 0.381 4.501 4.120 -0.000 0.000 0.310 8 V C 0.287 176.393 176.094 0.020 0.000 1.090 8 V CA -1.002 61.314 62.300 0.028 0.000 0.930 8 V CB 2.271 34.100 31.823 0.011 0.000 1.014 8 V HN 0.709 nan 8.190 nan 0.000 0.425 9 K N 2.268 122.665 120.400 -0.004 0.000 2.365 9 K HA 0.334 4.653 4.320 -0.000 0.000 0.199 9 K C 0.728 177.289 176.600 -0.065 0.000 1.045 9 K CA 1.245 57.508 56.287 -0.040 0.000 0.962 9 K CB 0.095 32.581 32.500 -0.024 0.000 0.759 9 K HN 1.254 nan 8.250 nan 0.000 0.469 10 G N -1.109 107.665 108.800 -0.043 0.000 2.368 10 G HA2 0.547 4.507 3.960 -0.000 0.000 0.293 10 G HA3 0.547 4.507 3.960 -0.000 0.000 0.293 10 G C -1.886 172.996 174.900 -0.030 0.000 1.467 10 G CA -0.210 44.863 45.100 -0.044 0.000 0.804 10 G HN 0.112 nan 8.290 nan 0.000 0.535 11 A N -0.130 122.670 122.820 -0.033 0.000 2.456 11 A HA 0.683 5.003 4.320 -0.000 0.000 0.288 11 A C -1.539 176.028 177.584 -0.028 0.000 1.042 11 A CA -0.400 51.618 52.037 -0.031 0.000 0.738 11 A CB 1.143 20.113 19.000 -0.051 0.000 1.266 11 A HN 0.879 nan 8.150 nan 0.000 0.407 12 I N 2.665 123.224 120.570 -0.019 0.000 2.359 12 I HA 0.349 4.519 4.170 -0.000 0.000 0.284 12 I C -0.295 175.814 176.117 -0.013 0.000 1.018 12 I CA -0.105 61.187 61.300 -0.014 0.000 1.173 12 I CB 1.498 39.494 38.000 -0.007 0.000 1.326 12 I HN 0.656 nan 8.210 nan 0.000 0.462 13 L N 7.028 128.240 121.223 -0.018 0.000 2.264 13 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 13 L C -0.336 176.529 176.870 -0.008 0.000 1.044 13 L CA 0.211 55.039 54.840 -0.021 0.000 0.807 13 L CB 0.456 42.496 42.059 -0.030 0.000 1.192 13 L HN 0.676 nan 8.230 nan 0.000 0.425 14 S N 4.307 120.005 115.700 -0.003 0.000 2.600 14 S HA 0.811 5.281 4.470 -0.000 0.000 0.300 14 S C -0.441 174.177 174.600 0.031 0.000 1.087 14 S CA -0.707 57.504 58.200 0.019 0.000 0.965 14 S CB 2.014 65.232 63.200 0.031 0.000 1.089 14 S HN 0.590 nan 8.310 nan 0.000 0.496 15 V N -0.897 119.050 119.914 0.055 0.000 3.164 15 V HA 0.698 4.818 4.120 -0.000 0.000 0.313 15 V C -0.662 175.495 176.094 0.104 0.000 1.188 15 V CA -1.539 60.816 62.300 0.093 0.000 1.058 15 V CB 1.250 33.118 31.823 0.076 0.000 1.110 15 V HN 0.857 nan 8.190 nan 0.000 0.453 16 R N 0.922 121.497 120.500 0.125 0.000 2.410 16 R HA 0.507 4.846 4.340 -0.000 0.000 0.288 16 R C -0.206 176.128 176.300 0.057 0.000 1.051 16 R CA -0.611 55.539 56.100 0.083 0.000 1.021 16 R CB 1.081 31.424 30.300 0.071 0.000 1.032 16 R HN 0.710 nan 8.270 nan 0.000 0.481 27 L N 1.039 122.283 121.223 0.035 0.000 2.333 27 L HA 0.749 5.088 4.340 -0.000 0.000 0.263 27 L C -0.368 176.526 176.870 0.040 0.000 1.014 27 L CA -1.090 53.780 54.840 0.050 0.000 0.820 27 L CB 2.086 44.193 42.059 0.080 0.000 1.352 27 L HN 0.031 nan 8.230 nan 0.000 0.421 28 E N 1.084 121.308 120.200 0.041 0.000 2.207 28 E HA 0.640 4.990 4.350 -0.000 0.000 0.270 28 E C -1.035 175.583 176.600 0.029 0.000 0.927 28 E CA -0.929 55.490 56.400 0.031 0.000 0.799 28 E CB 2.264 31.980 29.700 0.027 0.000 1.172 28 E HN 0.528 nan 8.360 nan 0.000 0.404 29 I N 2.812 123.395 120.570 0.021 0.000 2.696 29 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 29 I C 0.929 177.055 176.117 0.015 0.000 1.129 29 I CA 0.352 61.661 61.300 0.016 0.000 1.410 29 I CB 0.674 38.679 38.000 0.009 0.000 1.399 29 I HN 0.747 nan 8.210 nan 0.000 0.579 30 I N -0.734 119.843 120.570 0.013 0.000 4.887 30 I HA 0.398 4.568 4.170 -0.000 0.000 0.349 30 I C -0.158 175.964 176.117 0.009 0.000 1.266 30 I CA 0.045 61.354 61.300 0.015 0.000 1.376 30 I CB 0.529 38.544 38.000 0.025 0.000 1.556 30 I HN 0.383 nan 8.210 nan 0.000 0.530 31 S N 1.082 116.782 115.700 0.001 0.000 2.562 31 S HA 0.528 4.998 4.470 -0.000 0.000 0.274 31 S C -1.068 173.522 174.600 -0.016 0.000 1.160 31 S CA -0.600 57.595 58.200 -0.008 0.000 0.933 31 S CB 2.259 65.453 63.200 -0.009 0.000 1.100 31 S HN 0.292 nan 8.310 nan 0.000 0.468 32 E N 1.840 122.028 120.200 -0.020 0.000 2.343 32 E HA 0.740 5.090 4.350 -0.000 0.000 0.270 32 E C -0.871 175.710 176.600 -0.032 0.000 0.895 32 E CA -0.915 55.470 56.400 -0.025 0.000 0.767 32 E CB 2.357 32.045 29.700 -0.020 0.000 1.248 32 E HN 0.662 nan 8.360 nan 0.000 0.440 33 I N -1.897 118.651 120.570 -0.038 0.000 2.865 33 I HA 0.568 4.738 4.170 -0.000 0.000 0.302 33 I C -0.222 175.863 176.117 -0.053 0.000 1.140 33 I CA -1.051 60.223 61.300 -0.043 0.000 1.021 33 I CB 1.711 39.685 38.000 -0.043 0.000 1.233 33 I HN 0.190 nan 8.210 nan 0.000 0.427 34 K N 2.298 122.656 120.400 -0.070 0.000 3.290 34 K HA 0.324 4.644 4.320 -0.000 0.000 0.271 34 K C -0.041 176.457 176.600 -0.170 0.000 1.071 34 K CA -0.296 55.928 56.287 -0.104 0.000 1.609 34 K CB -0.375 32.062 32.500 -0.105 0.000 2.191 34 K HN 0.658 nan 8.250 nan 0.000 0.698 35 N N 0.666 119.159 118.700 -0.345 0.000 2.518 35 N HA 0.247 4.987 4.740 -0.000 0.000 0.266 35 N C 0.445 175.649 175.510 -0.510 0.000 1.196 35 N CA 0.631 53.334 53.050 -0.578 0.000 0.947 35 N CB 0.904 38.660 38.487 -1.218 0.000 1.098 35 N HN 0.604 nan 8.380 nan 0.000 0.450 36 G N 0.896 109.660 108.800 -0.061 0.000 2.491 36 G HA2 0.153 4.113 3.960 -0.000 0.000 0.183 36 G HA3 0.153 4.113 3.960 -0.000 0.000 0.183 36 G C -1.859 173.268 174.900 0.378 0.000 1.221 36 G CA -0.759 44.518 45.100 0.296 0.000 0.996 36 G HN 0.373 nan 8.290 nan 0.000 0.474 37 L N 0.561 121.929 121.223 0.242 0.000 2.385 37 L HA 0.693 5.033 4.340 -0.000 0.000 0.273 37 L C -0.782 176.080 176.870 -0.012 0.000 0.990 37 L CA -0.881 54.034 54.840 0.126 0.000 0.821 37 L CB 2.108 44.264 42.059 0.161 0.000 1.279 37 L HN 0.614 nan 8.230 nan 0.000 0.412 38 I N 2.559 123.081 120.570 -0.080 0.000 2.315 38 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 38 I C -0.607 175.327 176.117 -0.305 0.000 1.006 38 I CA 0.025 61.177 61.300 -0.248 0.000 1.265 38 I CB 0.736 38.548 38.000 -0.312 0.000 1.387 38 I HN 0.585 nan 8.210 nan 0.000 0.475 39 C N 7.569 126.675 119.300 -0.323 0.000 2.281 39 C HA 0.450 4.909 4.460 -0.000 0.000 0.323 39 C C -0.349 174.490 174.990 -0.251 0.000 1.270 39 C CA -0.650 58.257 59.018 -0.185 0.000 1.559 39 C CB -0.506 27.194 27.740 -0.066 0.000 2.239 39 C HN 0.600 nan 8.230 nan 0.000 0.488 40 F N 3.432 123.393 119.950 0.019 0.000 2.406 40 F HA 0.348 4.875 4.527 -0.000 0.000 0.358 40 F C 0.546 176.365 175.800 0.031 0.000 1.161 40 F CA -0.187 57.815 58.000 0.004 0.000 1.185 40 F CB 0.208 39.192 39.000 -0.027 0.000 1.421 40 F HN 0.432 nan 8.300 nan 0.000 0.576 41 L N 2.772 124.111 121.223 0.193 0.000 2.290 41 L HA 0.588 4.928 4.340 -0.000 0.000 0.284 41 L C 0.455 177.454 176.870 0.214 0.000 1.078 41 L CA -0.312 54.651 54.840 0.205 0.000 0.815 41 L CB 0.892 43.110 42.059 0.264 0.000 1.162 41 L HN 0.659 nan 8.230 nan 0.000 0.435 42 G N 6.211 115.147 108.800 0.226 0.000 2.502 42 G HA2 0.459 4.419 3.960 -0.000 0.000 0.311 42 G HA3 0.459 4.419 3.960 -0.000 0.000 0.311 42 G C -0.567 174.701 174.900 0.614 0.000 1.270 42 G CA -0.517 44.788 45.100 0.341 0.000 0.948 42 G HN 0.381 nan 8.290 nan 0.000 0.487 43 I N 3.152 124.070 120.570 0.579 0.000 2.325 43 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 43 I C 0.216 176.449 176.117 0.194 0.000 1.019 43 I CA -0.729 60.864 61.300 0.489 0.000 1.302 43 I CB 1.042 39.326 38.000 0.473 0.000 1.401 43 I HN 0.422 nan 8.210 nan 0.000 0.485 44 H N 7.340 126.389 119.070 -0.035 0.000 2.582 44 H HA 0.121 4.677 4.556 -0.000 0.000 0.345 44 H C 0.923 176.156 175.328 -0.159 0.000 1.104 44 H CA -0.071 55.696 56.048 -0.467 0.000 1.390 44 H CB 1.485 31.101 29.762 -0.243 0.000 1.461 44 H HN 0.565 nan 8.280 nan 0.000 0.551 45 K N 2.451 122.974 120.400 0.205 0.000 2.442 45 K HA -0.083 4.237 4.320 -0.000 0.000 0.198 45 K C 0.164 176.839 176.600 0.125 0.000 1.044 45 K CA 1.058 57.425 56.287 0.134 0.000 0.948 45 K CB 0.373 32.917 32.500 0.073 0.000 0.762 45 K HN 0.279 nan 8.250 nan 0.000 0.472 46 N N 1.377 120.177 118.700 0.167 0.000 2.230 46 N HA 0.043 4.783 4.740 -0.000 0.000 0.202 46 N C -0.749 174.759 175.510 -0.002 0.000 1.119 46 N CA 0.060 53.095 53.050 -0.026 0.000 0.851 46 N CB 0.279 38.655 38.487 -0.185 0.000 0.990 46 N HN 0.206 nan 8.380 nan 0.000 0.497 47 D N 0.994 121.429 120.400 0.059 0.000 2.390 47 D HA 0.014 4.654 4.640 -0.000 0.000 0.249 47 D C 0.962 177.265 176.300 0.004 0.000 1.144 47 D CA 0.479 54.550 54.000 0.119 0.000 0.880 47 D CB 1.383 42.332 40.800 0.248 0.000 1.182 47 D HN 0.182 nan 8.370 nan 0.000 0.451 48 T N -0.475 114.143 114.554 0.106 0.000 2.884 48 T HA 0.100 4.450 4.350 -0.000 0.000 0.277 48 T C 1.224 176.121 174.700 0.328 0.000 0.976 48 T CA -0.895 61.284 62.100 0.131 0.000 0.956 48 T CB 1.141 70.078 68.868 0.114 0.000 1.113 48 T HN 0.577 nan 8.240 nan 0.000 0.554 49 W N 0.434 121.863 121.300 0.215 0.000 2.465 49 W HA -0.046 4.614 4.660 0.000 0.000 0.268 49 W C 1.325 177.969 176.519 0.207 0.000 1.242 49 W CA 0.833 58.369 57.345 0.319 0.000 1.248 49 W CB 0.034 29.632 29.460 0.230 0.000 1.118 49 W HN 0.730 nan 8.180 nan 0.000 0.587 50 E N 1.009 121.249 120.200 0.066 0.000 2.150 50 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 50 E C 1.357 177.905 176.600 -0.087 0.000 0.985 50 E CA 1.653 58.015 56.400 -0.063 0.000 0.814 50 E CB -0.481 29.235 29.700 0.027 0.000 0.752 50 E HN 0.465 nan 8.360 nan 0.000 0.466 51 D N 0.925 121.336 120.400 0.018 0.000 2.117 51 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 51 D C 1.914 178.194 176.300 -0.034 0.000 0.987 51 D CA 1.659 55.702 54.000 0.071 0.000 0.829 51 D CB -0.119 40.787 40.800 0.177 0.000 0.961 51 D HN 0.158 nan 8.370 nan 0.000 0.460 52 A N 1.004 123.737 122.820 -0.146 0.000 1.884 52 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 52 A C 1.975 179.154 177.584 -0.677 0.000 1.197 52 A CA 1.193 52.933 52.037 -0.495 0.000 0.637 52 A CB -0.791 17.637 19.000 -0.954 0.000 0.827 52 A HN 0.117 nan 8.150 nan 0.000 0.450 53 L N -1.884 118.832 121.223 -0.844 0.000 1.955 53 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 53 L C 2.461 179.149 176.870 -0.304 0.000 1.072 53 L CA 2.442 56.935 54.840 -0.578 0.000 0.755 53 L CB -2.085 39.730 42.059 -0.408 0.000 0.888 53 L HN 0.615 nan 8.230 nan 0.000 0.432 54 Y N 0.553 120.690 120.300 -0.271 0.000 2.133 54 Y HA -0.314 4.236 4.550 -0.000 0.000 0.279 54 Y C 2.598 178.397 175.900 -0.169 0.000 1.209 54 Y CA 1.680 59.678 58.100 -0.170 0.000 1.152 54 Y CB -0.392 38.002 38.460 -0.109 0.000 0.961 54 Y HN 0.125 nan 8.280 nan 0.000 0.512 55 I N -1.027 119.434 120.570 -0.182 0.000 2.113 55 I HA -0.329 3.841 4.170 -0.000 0.000 0.238 55 I C 2.226 178.161 176.117 -0.303 0.000 1.070 55 I CA 1.547 62.718 61.300 -0.215 0.000 1.332 55 I CB -0.523 37.425 38.000 -0.086 0.000 1.044 55 I HN 0.153 nan 8.210 nan 0.000 0.402 56 I N 0.743 121.006 120.570 -0.512 0.000 2.113 56 I HA -0.367 3.803 4.170 -0.000 0.000 0.242 56 I C 2.716 178.529 176.117 -0.507 0.000 1.064 56 I CA 1.770 62.501 61.300 -0.948 0.000 1.320 56 I CB -0.544 36.840 38.000 -1.027 0.000 1.028 56 I HN 0.149 nan 8.210 nan 0.000 0.406 57 R N 0.572 120.852 120.500 -0.366 0.000 2.080 57 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 57 R C 2.220 178.389 176.300 -0.219 0.000 1.137 57 R CA 1.462 57.414 56.100 -0.246 0.000 0.943 57 R CB -0.095 30.083 30.300 -0.203 0.000 0.846 57 R HN 0.101 nan 8.270 nan 0.000 0.431 58 K N 0.202 120.408 120.400 -0.322 0.000 2.209 58 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 58 K C 2.084 178.614 176.600 -0.115 0.000 1.048 58 K CA 1.110 57.226 56.287 -0.285 0.000 0.940 58 K CB -0.531 31.687 32.500 -0.470 0.000 0.729 58 K HN 0.343 nan 8.250 nan 0.000 0.451 59 C N 0.451 119.727 119.300 -0.039 0.000 2.466 59 C HA 0.030 4.490 4.460 -0.000 0.000 0.278 59 C C 2.772 177.834 174.990 0.120 0.000 1.288 59 C CA 0.259 59.343 59.018 0.110 0.000 1.722 59 C CB -0.761 27.191 27.740 0.353 0.000 2.017 59 C HN 0.362 nan 8.230 nan 0.000 0.488 60 L N 0.961 122.228 121.223 0.074 0.000 2.095 60 L HA -0.042 4.297 4.340 -0.000 0.000 0.204 60 L C 2.058 178.910 176.870 -0.030 0.000 1.080 60 L CA 1.293 56.136 54.840 0.005 0.000 0.759 60 L CB -0.463 41.572 42.059 -0.041 0.000 0.914 60 L HN 0.376 nan 8.230 nan 0.000 0.439 61 N N -0.602 118.080 118.700 -0.029 0.000 2.415 61 N HA 0.091 4.830 4.740 -0.000 0.000 0.174 61 N C 0.586 176.111 175.510 0.026 0.000 1.048 61 N CA 0.109 53.148 53.050 -0.019 0.000 0.895 61 N CB 0.057 38.518 38.487 -0.043 0.000 1.036 61 N HN 0.116 nan 8.380 nan 0.000 0.449 62 L N 2.483 123.720 121.223 0.025 0.000 2.810 62 L HA -0.092 4.248 4.340 -0.000 0.000 0.279 62 L C 0.282 177.235 176.870 0.138 0.000 1.144 62 L CA 0.355 55.225 54.840 0.050 0.000 0.998 62 L CB -0.040 42.034 42.059 0.024 0.000 1.342 62 L HN -0.056 nan 8.230 nan 0.000 0.473 63 R N 5.059 125.647 120.500 0.148 0.000 2.441 63 R HA 0.118 4.457 4.340 -0.000 0.000 0.300 63 R C 0.602 177.093 176.300 0.319 0.000 1.284 63 R CA 0.013 56.250 56.100 0.229 0.000 1.069 63 R CB 0.208 30.616 30.300 0.179 0.000 1.087 63 R HN 0.627 nan 8.270 nan 0.000 0.519 64 L N 1.272 122.663 121.223 0.281 0.000 2.766 64 L HA 0.263 4.603 4.340 -0.000 0.000 0.242 64 L C 0.137 176.822 176.870 -0.308 0.000 1.136 64 L CA -0.291 54.631 54.840 0.136 0.000 0.933 64 L CB 0.285 42.246 42.059 -0.163 0.000 1.241 64 L HN 0.445 nan 8.230 nan 0.000 0.522 65 W N 1.556 122.849 121.300 -0.011 0.000 2.429 65 W HA 0.317 4.976 4.660 -0.000 0.000 0.314 65 W C 0.096 176.525 176.519 -0.149 0.000 1.062 65 W CA -0.822 56.464 57.345 -0.098 0.000 1.211 65 W CB 1.092 30.542 29.460 -0.017 0.000 1.305 65 W HN 0.012 nan 8.180 nan 0.000 0.476 66 N N 2.136 120.796 118.700 -0.066 0.000 2.267 66 N HA 0.085 4.825 4.740 -0.000 0.000 0.269 66 N C 0.078 175.594 175.510 0.009 0.000 1.287 66 N CA 0.367 53.361 53.050 -0.094 0.000 0.916 66 N CB 0.248 38.631 38.487 -0.174 0.000 1.052 66 N HN 0.369 nan 8.380 nan 0.000 0.496 71 T N -3.389 111.189 114.554 0.038 0.000 3.041 71 T HA 0.533 4.882 4.350 -0.000 0.000 0.321 71 T C -0.911 173.870 174.700 0.137 0.000 1.184 71 T CA 0.263 62.361 62.100 -0.003 0.000 1.050 71 T CB 0.637 69.568 68.868 0.105 0.000 1.159 71 T HN 1.739 nan 8.240 nan 0.000 0.469 72 W N 1.195 122.507 121.300 0.020 0.000 6.562 72 W HA -0.153 4.507 4.660 -0.000 0.000 0.418 72 W C 0.500 177.042 176.519 0.038 0.000 1.645 72 W CA 0.883 58.238 57.345 0.017 0.000 1.086 72 W CB -1.734 27.723 29.460 -0.006 0.000 2.865 72 W HN 0.988 nan 8.180 nan 0.000 1.517 73 D N 0.034 120.525 120.400 0.153 0.000 2.414 73 D HA 0.150 4.790 4.640 -0.000 0.000 0.237 73 D C 1.369 177.744 176.300 0.126 0.000 0.975 73 D CA 1.930 56.003 54.000 0.121 0.000 0.917 73 D CB 0.298 41.138 40.800 0.067 0.000 1.061 73 D HN 0.094 nan 8.370 nan 0.000 0.480 74 K N 0.089 120.580 120.400 0.153 0.000 2.203 74 K HA 0.607 4.927 4.320 -0.000 0.000 0.251 74 K C -0.038 176.734 176.600 0.287 0.000 0.944 74 K CA -0.632 55.734 56.287 0.133 0.000 0.829 74 K CB 0.748 33.263 32.500 0.026 0.000 1.125 74 K HN 0.437 nan 8.250 nan 0.000 0.430 75 N N -0.528 118.283 118.700 0.185 0.000 2.620 75 N HA 0.276 5.016 4.740 -0.000 0.000 0.307 75 N C 1.032 176.561 175.510 0.032 0.000 1.316 75 N CA 0.176 53.407 53.050 0.302 0.000 0.931 75 N CB -0.011 38.561 38.487 0.143 0.000 1.116 75 N HN 0.139 nan 8.380 nan 0.000 0.573 76 V N -0.106 119.841 119.914 0.055 0.000 2.239 76 V HA -0.123 3.997 4.120 -0.000 0.000 0.242 76 V C 2.251 178.138 176.094 -0.344 0.000 1.038 76 V CA 1.584 63.742 62.300 -0.237 0.000 1.002 76 V CB -1.026 30.792 31.823 -0.008 0.000 0.641 76 V HN 0.579 nan 8.190 nan 0.000 0.449 77 K N 0.307 120.463 120.400 -0.407 0.000 2.107 77 K HA -0.255 4.065 4.320 -0.000 0.000 0.211 77 K C 1.862 178.329 176.600 -0.223 0.000 1.049 77 K CA 2.096 58.087 56.287 -0.492 0.000 0.927 77 K CB -0.536 31.699 32.500 -0.441 0.000 0.714 77 K HN 0.591 nan 8.250 nan 0.000 0.452 78 D N 1.102 121.376 120.400 -0.209 0.000 2.157 78 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 78 D C 1.882 178.017 176.300 -0.275 0.000 0.995 78 D CA 1.226 55.114 54.000 -0.186 0.000 0.860 78 D CB -0.537 40.171 40.800 -0.153 0.000 1.016 78 D HN 0.141 nan 8.370 nan 0.000 0.452 79 L N 0.620 121.549 121.223 -0.490 0.000 2.642 79 L HA -0.069 4.271 4.340 -0.000 0.000 0.236 79 L C 0.820 177.302 176.870 -0.646 0.000 1.169 79 L CA 0.327 54.736 54.840 -0.719 0.000 0.851 79 L CB -0.821 40.427 42.059 -1.351 0.000 0.968 79 L HN 0.266 nan 8.230 nan 0.000 0.453 80 N N -1.504 116.988 118.700 -0.347 0.000 2.776 80 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 80 N C -0.171 175.372 175.510 0.056 0.000 1.112 80 N CA -0.049 52.964 53.050 -0.061 0.000 0.733 80 N CB -0.417 38.040 38.487 -0.050 0.000 1.097 80 N HN 0.198 nan 8.380 nan 0.000 0.558 81 Y N 1.014 121.250 120.300 -0.108 0.000 2.230 81 Y HA 0.355 4.905 4.550 -0.000 0.000 0.354 81 Y C 1.343 177.280 175.900 0.061 0.000 1.343 81 Y CA -0.034 57.999 58.100 -0.112 0.000 1.693 81 Y CB 0.292 38.560 38.460 -0.320 0.000 1.553 81 Y HN 0.093 nan 8.280 nan 0.000 0.599 82 E N -0.404 119.925 120.200 0.215 0.000 2.334 82 E HA 0.707 5.057 4.350 -0.000 0.000 0.256 82 E C -1.573 175.100 176.600 0.122 0.000 0.958 82 E CA -0.816 55.679 56.400 0.159 0.000 0.821 82 E CB 1.682 31.413 29.700 0.052 0.000 1.269 82 E HN 0.278 nan 8.360 nan 0.000 0.413 83 L N 1.212 122.464 121.223 0.048 0.000 2.408 83 L HA 0.455 4.795 4.340 -0.000 0.000 0.268 83 L C -1.447 175.355 176.870 -0.113 0.000 0.986 83 L CA -0.933 53.882 54.840 -0.041 0.000 0.820 83 L CB 1.456 43.432 42.059 -0.137 0.000 1.303 83 L HN 0.284 nan 8.230 nan 0.000 0.411 84 L N 4.587 125.733 121.223 -0.129 0.000 2.280 84 L HA 0.585 4.924 4.340 -0.000 0.000 0.287 84 L C -0.882 175.868 176.870 -0.201 0.000 1.023 84 L CA -0.165 54.585 54.840 -0.149 0.000 0.819 84 L CB 0.949 42.928 42.059 -0.134 0.000 1.212 84 L HN 0.324 nan 8.230 nan 0.000 0.420 85 I N 7.059 127.529 120.570 -0.167 0.000 2.330 85 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 85 I C -0.337 175.812 176.117 0.053 0.000 1.025 85 I CA -0.527 60.708 61.300 -0.108 0.000 1.197 85 I CB 1.153 39.063 38.000 -0.149 0.000 1.358 85 I HN 0.244 nan 8.210 nan 0.000 0.467 86 V N 5.030 124.913 119.914 -0.052 0.000 2.357 86 V HA 0.263 4.383 4.120 -0.000 0.000 0.284 86 V C 0.744 176.836 176.094 -0.004 0.000 1.018 86 V CA -0.570 61.706 62.300 -0.040 0.000 0.841 86 V CB 1.783 33.506 31.823 -0.167 0.000 0.991 86 V HN 0.827 nan 8.190 nan 0.000 0.437 87 S N 4.209 119.811 115.700 -0.165 0.000 2.552 87 S HA 0.158 4.628 4.470 -0.000 0.000 0.289 87 S C -0.227 174.291 174.600 -0.137 0.000 1.304 87 S CA 0.027 58.079 58.200 -0.246 0.000 1.063 87 S CB 0.122 62.893 63.200 -0.716 0.000 0.848 87 S HN 0.703 nan 8.310 nan 0.000 0.499 88 Q N 3.378 123.164 119.800 -0.024 0.000 2.350 88 Q HA 0.178 4.518 4.340 -0.000 0.000 0.255 88 Q C -0.062 175.923 176.000 -0.025 0.000 0.951 88 Q CA -0.340 55.415 55.803 -0.079 0.000 0.751 88 Q CB 1.226 29.951 28.738 -0.022 0.000 1.296 88 Q HN 0.871 nan 8.270 nan 0.000 0.453 89 F N 0.778 120.676 119.950 -0.087 0.000 2.416 89 F HA -0.007 4.520 4.527 0.000 0.000 0.296 89 F C 1.813 177.613 175.800 -0.001 0.000 1.099 89 F CA 1.107 59.103 58.000 -0.007 0.000 1.427 89 F CB -0.525 38.400 39.000 -0.124 0.000 1.079 89 F HN 0.383 nan 8.300 nan 0.000 0.536 90 T N -0.825 113.242 114.554 -0.812 0.000 2.996 90 T HA -0.118 4.232 4.350 -0.000 0.000 0.271 90 T C 1.753 176.442 174.700 -0.018 0.000 1.126 90 T CA 1.336 63.122 62.100 -0.523 0.000 1.103 90 T CB -1.028 67.457 68.868 -0.639 0.000 0.870 90 T HN 0.526 nan 8.240 nan 0.000 0.528 91 L N -1.247 119.939 121.223 -0.062 0.000 2.275 91 L HA 0.124 4.464 4.340 -0.000 0.000 0.215 91 L C 1.744 178.517 176.870 -0.162 0.000 1.119 91 L CA 1.057 55.812 54.840 -0.141 0.000 0.790 91 L CB -0.460 41.455 42.059 -0.241 0.000 0.919 91 L HN 0.255 nan 8.230 nan 0.000 0.443 92 F N -0.356 119.701 119.950 0.178 0.000 2.727 92 F HA 0.213 4.740 4.527 0.000 0.000 0.302 92 F C 1.746 177.678 175.800 0.220 0.000 1.097 92 F CA -0.424 57.676 58.000 0.165 0.000 1.330 92 F CB -0.044 39.030 39.000 0.123 0.000 1.084 92 F HN -0.116 nan 8.300 nan 0.000 0.578 93 G N 1.415 110.520 108.800 0.509 0.000 2.821 93 G HA2 0.080 4.040 3.960 -0.000 0.000 0.289 93 G HA3 0.080 4.040 3.960 -0.000 0.000 0.289 93 G C -0.020 174.879 174.900 -0.002 0.000 0.771 93 G CA -0.568 44.674 45.100 0.237 0.000 1.908 93 G HN 0.355 nan 8.290 nan 0.000 0.539 94 N N 0.389 119.085 118.700 -0.006 0.000 2.479 94 N HA 0.215 4.955 4.740 -0.000 0.000 0.257 94 N C 0.741 176.202 175.510 -0.082 0.000 1.232 94 N CA 0.234 53.273 53.050 -0.018 0.000 0.920 94 N CB 1.135 39.640 38.487 0.030 0.000 1.105 94 N HN 0.101 nan 8.380 nan 0.000 0.444 95 T N -1.976 112.541 114.554 -0.060 0.000 3.331 95 T HA 0.273 4.623 4.350 -0.000 0.000 0.282 95 T C 0.569 175.242 174.700 -0.044 0.000 1.010 95 T CA -0.614 61.445 62.100 -0.068 0.000 0.928 95 T CB -0.301 68.528 68.868 -0.064 0.000 1.154 95 T HN 0.508 nan 8.240 nan 0.000 0.516 96 K N 0.999 121.382 120.400 -0.029 0.000 2.025 96 K HA 0.016 4.336 4.320 -0.000 0.000 0.207 96 K C 2.748 179.339 176.600 -0.015 0.000 1.049 96 K CA 1.587 57.865 56.287 -0.014 0.000 0.933 96 K CB -0.149 32.353 32.500 0.003 0.000 0.714 96 K HN 0.475 nan 8.250 nan 0.000 0.438 97 K N 1.291 121.680 120.400 -0.017 0.000 2.314 97 K HA 0.121 4.441 4.320 -0.000 0.000 0.198 97 K C 0.896 177.484 176.600 -0.020 0.000 1.045 97 K CA 1.114 57.394 56.287 -0.011 0.000 0.988 97 K CB 0.277 32.776 32.500 -0.002 0.000 0.783 97 K HN 0.393 nan 8.250 nan 0.000 0.484 98 G N -0.964 107.816 108.800 -0.033 0.000 2.650 98 G HA2 0.311 4.271 3.960 -0.000 0.000 0.310 98 G HA3 0.311 4.271 3.960 -0.000 0.000 0.310 98 G C -0.954 173.921 174.900 -0.043 0.000 1.270 98 G CA -0.096 44.984 45.100 -0.034 0.000 0.810 98 G HN 0.053 nan 8.290 nan 0.000 0.493 99 N N -0.087 118.591 118.700 -0.038 0.000 2.270 99 N HA 0.100 4.840 4.740 -0.000 0.000 0.198 99 N C 0.014 175.497 175.510 -0.045 0.000 1.117 99 N CA 0.262 53.289 53.050 -0.038 0.000 0.845 99 N CB 0.931 39.403 38.487 -0.026 0.000 0.980 99 N HN 0.356 nan 8.380 nan 0.000 0.486 100 K N 2.319 122.681 120.400 -0.062 0.000 2.464 100 K HA 0.266 4.586 4.320 -0.000 0.000 0.252 100 K C -2.625 173.878 176.600 -0.162 0.000 1.000 100 K CA -1.587 54.653 56.287 -0.078 0.000 0.951 100 K CB 1.426 33.892 32.500 -0.056 0.000 1.183 100 K HN -0.108 nan 8.250 nan 0.000 0.445 101 P HA 0.069 nan 4.420 nan 0.000 0.276 101 P C -1.206 175.601 177.300 -0.823 0.000 1.253 101 P CA -0.293 62.551 63.100 -0.428 0.000 0.766 101 P CB 0.676 32.152 31.700 -0.374 0.000 0.845 102 D N 1.294 121.293 120.400 -0.668 0.000 2.210 102 D HA 0.244 4.884 4.640 -0.000 0.000 0.249 102 D C -0.761 175.074 176.300 -0.775 0.000 1.078 102 D CA -0.671 52.862 54.000 -0.779 0.000 0.875 102 D CB 0.267 40.648 40.800 -0.698 0.000 1.175 102 D HN 0.146 nan 8.370 nan 0.000 0.440 103 F N 0.945 120.799 119.950 -0.159 0.000 2.899 103 F HA 0.268 4.794 4.527 -0.000 0.000 0.308 103 F C 1.056 176.842 175.800 -0.024 0.000 1.221 103 F CA -0.594 57.417 58.000 0.018 0.000 1.265 103 F CB -0.405 38.708 39.000 0.187 0.000 1.253 103 F HN 0.557 nan 8.300 nan 0.000 0.534 104 H N -0.451 118.678 119.070 0.099 0.000 2.491 104 H HA -0.051 4.505 4.556 -0.000 0.000 0.290 104 H C 1.351 176.670 175.328 -0.016 0.000 1.050 104 H CA 0.917 56.989 56.048 0.039 0.000 1.309 104 H CB 0.285 30.059 29.762 0.019 0.000 1.392 104 H HN 0.269 nan 8.280 nan 0.000 0.554 105 L N 0.058 121.305 121.223 0.039 0.000 2.628 105 L HA 0.243 4.582 4.340 -0.000 0.000 0.229 105 L C 0.936 177.438 176.870 -0.612 0.000 1.137 105 L CA -0.104 54.547 54.840 -0.316 0.000 0.909 105 L CB 0.079 41.869 42.059 -0.448 0.000 1.137 105 L HN 0.103 nan 8.230 nan 0.000 0.470 106 A N 0.493 123.175 122.820 -0.229 0.000 2.440 106 A HA 0.280 4.600 4.320 -0.000 0.000 0.251 106 A C 0.619 178.133 177.584 -0.117 0.000 1.089 106 A CA -0.291 51.644 52.037 -0.171 0.000 0.779 106 A CB 0.079 19.107 19.000 0.046 0.000 1.022 106 A HN 0.275 nan 8.150 nan 0.000 0.492 107 K N 1.890 122.247 120.400 -0.072 0.000 2.397 107 K HA -0.005 4.315 4.320 -0.000 0.000 0.265 107 K C 0.404 177.019 176.600 0.024 0.000 0.982 107 K CA -0.179 56.111 56.287 0.005 0.000 0.931 107 K CB 0.459 32.997 32.500 0.064 0.000 0.943 107 K HN 0.709 nan 8.250 nan 0.000 0.501 108 E N 4.010 124.224 120.200 0.024 0.000 2.415 108 E HA -0.014 4.336 4.350 -0.000 0.000 0.260 108 E C -1.901 174.732 176.600 0.054 0.000 1.016 108 E CA -1.694 54.720 56.400 0.024 0.000 0.924 108 E CB 0.814 30.524 29.700 0.018 0.000 0.961 108 E HN 0.437 nan 8.360 nan 0.000 0.459 109 P HA -0.250 nan 4.420 nan 0.000 0.222 109 P C 0.671 178.039 177.300 0.114 0.000 1.155 109 P CA 1.610 64.775 63.100 0.109 0.000 0.890 109 P CB 0.237 31.973 31.700 0.059 0.000 0.790 110 N N -0.981 117.755 118.700 0.059 0.000 2.300 110 N HA -0.092 4.648 4.740 -0.000 0.000 0.179 110 N C 1.581 177.105 175.510 0.023 0.000 1.016 110 N CA 1.038 54.104 53.050 0.027 0.000 0.876 110 N CB -0.314 38.186 38.487 0.020 0.000 0.979 110 N HN 0.382 nan 8.380 nan 0.000 0.432 111 E N 1.232 121.461 120.200 0.048 0.000 2.158 111 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 111 E C 2.047 178.731 176.600 0.140 0.000 0.982 111 E CA 0.611 57.051 56.400 0.067 0.000 0.823 111 E CB -0.015 29.707 29.700 0.036 0.000 0.766 111 E HN 0.269 nan 8.360 nan 0.000 0.468 112 A N 1.791 124.712 122.820 0.167 0.000 1.849 112 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 112 A C 2.150 179.843 177.584 0.182 0.000 1.202 112 A CA 1.530 53.747 52.037 0.299 0.000 0.629 112 A CB -0.954 18.296 19.000 0.416 0.000 0.834 112 A HN 0.253 nan 8.150 nan 0.000 0.447 113 L N 0.134 121.233 121.223 -0.206 0.000 1.980 113 L HA -0.267 4.073 4.340 -0.000 0.000 0.232 113 L C 2.273 179.101 176.870 -0.071 0.000 1.092 113 L CA 2.467 56.986 54.840 -0.535 0.000 0.808 113 L CB -0.704 41.057 42.059 -0.497 0.000 0.908 113 L HN 0.465 nan 8.230 nan 0.000 0.442 114 I N -0.962 119.612 120.570 0.008 0.000 2.185 114 I HA -0.378 3.791 4.170 -0.000 0.000 0.246 114 I C 2.617 178.857 176.117 0.204 0.000 1.088 114 I CA 1.988 63.337 61.300 0.081 0.000 1.347 114 I CB -1.628 36.419 38.000 0.078 0.000 1.041 114 I HN 0.402 nan 8.210 nan 0.000 0.415 115 F N 0.365 120.382 119.950 0.111 0.000 2.186 115 F HA -0.305 4.222 4.527 -0.000 0.000 0.299 115 F C 2.835 178.803 175.800 0.281 0.000 1.090 115 F CA 1.254 59.377 58.000 0.205 0.000 1.307 115 F CB -0.278 38.859 39.000 0.229 0.000 1.019 115 F HN 0.008 nan 8.300 nan 0.000 0.489 116 Y N 1.281 121.666 120.300 0.142 0.000 2.163 116 Y HA -0.269 4.280 4.550 -0.000 0.000 0.288 116 Y C 2.186 178.127 175.900 0.068 0.000 1.136 116 Y CA 1.918 60.081 58.100 0.105 0.000 1.147 116 Y CB -0.555 38.030 38.460 0.210 0.000 0.987 116 Y HN -0.012 nan 8.280 nan 0.000 0.509 117 N N 0.656 119.350 118.700 -0.010 0.000 2.364 117 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 117 N C 1.470 176.939 175.510 -0.070 0.000 1.022 117 N CA 1.295 54.280 53.050 -0.109 0.000 0.883 117 N CB -0.205 38.270 38.487 -0.020 0.000 0.965 117 N HN 0.496 nan 8.380 nan 0.000 0.438 118 K N 0.731 121.125 120.400 -0.010 0.000 2.062 118 K HA 0.119 4.439 4.320 -0.000 0.000 0.205 118 K C 2.045 178.713 176.600 0.113 0.000 1.051 118 K CA 0.513 56.809 56.287 0.015 0.000 0.941 118 K CB 0.063 32.578 32.500 0.025 0.000 0.719 118 K HN 0.101 nan 8.250 nan 0.000 0.440 119 I N 0.955 121.553 120.570 0.047 0.000 2.315 119 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 119 I C 2.054 178.261 176.117 0.150 0.000 1.117 119 I CA 1.178 62.518 61.300 0.067 0.000 1.404 119 I CB -0.168 37.804 38.000 -0.047 0.000 1.071 119 I HN 0.126 nan 8.210 nan 0.000 0.419 120 I N 0.189 120.736 120.570 -0.038 0.000 2.286 120 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 120 I C 2.107 178.265 176.117 0.068 0.000 1.104 120 I CA 1.031 62.311 61.300 -0.034 0.000 1.397 120 I CB -0.489 37.353 38.000 -0.262 0.000 1.072 120 I HN 0.188 nan 8.210 nan 0.000 0.417 121 D N 0.997 121.417 120.400 0.033 0.000 2.212 121 D HA -0.279 4.361 4.640 -0.000 0.000 0.197 121 D C 1.929 178.297 176.300 0.114 0.000 1.004 121 D CA 1.828 55.859 54.000 0.051 0.000 0.864 121 D CB -0.507 40.304 40.800 0.018 0.000 1.027 121 D HN 0.215 nan 8.370 nan 0.000 0.455 122 E N 0.050 120.342 120.200 0.152 0.000 2.136 122 E HA -0.235 4.115 4.350 -0.000 0.000 0.208 122 E C 2.082 178.772 176.600 0.149 0.000 1.035 122 E CA 1.156 57.667 56.400 0.184 0.000 0.838 122 E CB -0.656 29.270 29.700 0.376 0.000 0.748 122 E HN 0.218 nan 8.360 nan 0.000 0.459 123 F N 0.805 120.790 119.950 0.058 0.000 2.046 123 F HA -0.114 4.413 4.527 -0.000 0.000 0.297 123 F C 2.239 178.080 175.800 0.069 0.000 1.123 123 F CA 1.856 59.881 58.000 0.041 0.000 1.199 123 F CB -0.412 38.588 39.000 0.000 0.000 0.972 123 F HN 0.024 nan 8.300 nan 0.000 0.474 124 K N -0.154 120.406 120.400 0.266 0.000 2.152 124 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 124 K C 2.118 178.790 176.600 0.119 0.000 1.048 124 K CA 1.507 57.878 56.287 0.140 0.000 0.933 124 K CB -0.175 32.360 32.500 0.057 0.000 0.721 124 K HN 0.202 nan 8.250 nan 0.000 0.447 125 K N 1.243 121.716 120.400 0.121 0.000 1.973 125 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 125 K C 2.034 178.705 176.600 0.119 0.000 1.045 125 K CA 1.324 57.667 56.287 0.093 0.000 0.937 125 K CB 0.014 32.562 32.500 0.081 0.000 0.721 125 K HN 0.029 nan 8.250 nan 0.000 0.438 126 Q N -1.183 118.696 119.800 0.132 0.000 2.449 126 Q HA -0.214 4.126 4.340 -0.000 0.000 0.214 126 Q C 0.905 177.030 176.000 0.209 0.000 0.986 126 Q CA 1.374 57.250 55.803 0.121 0.000 0.893 126 Q CB 0.105 28.876 28.738 0.055 0.000 0.940 126 Q HN 0.432 nan 8.270 nan 0.000 0.477 127 Y N -1.328 119.014 120.300 0.070 0.000 3.266 127 Y HA 0.271 4.821 4.550 -0.000 0.000 0.189 127 Y C -0.311 175.611 175.900 0.037 0.000 0.895 127 Y CA 0.021 58.158 58.100 0.061 0.000 1.706 127 Y CB 0.840 39.357 38.460 0.096 0.000 1.449 127 Y HN -0.121 nan 8.280 nan 0.000 0.391 128 N N 1.382 119.929 118.700 -0.255 0.000 3.321 128 N HA 0.068 4.808 4.740 -0.000 0.000 0.217 128 N C -0.475 174.868 175.510 -0.278 0.000 1.405 128 N CA 0.703 53.491 53.050 -0.437 0.000 0.799 128 N CB 0.228 38.137 38.487 -0.963 0.000 1.619 128 N HN 0.489 nan 8.380 nan 0.000 0.648 129 D N 1.514 121.846 120.400 -0.113 0.000 2.220 129 D HA -0.262 4.378 4.640 -0.000 0.000 0.198 129 D C 1.089 177.335 176.300 -0.090 0.000 1.001 129 D CA 2.011 55.973 54.000 -0.063 0.000 0.875 129 D CB 0.203 40.983 40.800 -0.033 0.000 0.921 129 D HN 0.609 nan 8.370 nan 0.000 0.454 130 D N -0.582 119.743 120.400 -0.124 0.000 2.178 130 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 130 D C 1.540 177.764 176.300 -0.127 0.000 0.980 130 D CA 1.036 54.969 54.000 -0.112 0.000 0.842 130 D CB 0.031 40.762 40.800 -0.115 0.000 0.948 130 D HN 0.044 nan 8.370 nan 0.000 0.472 131 K N -0.518 119.760 120.400 -0.203 0.000 2.426 131 K HA 0.120 4.440 4.320 -0.000 0.000 0.193 131 K C -0.028 176.536 176.600 -0.060 0.000 1.028 131 K CA 0.010 56.191 56.287 -0.176 0.000 1.047 131 K CB 0.453 32.694 32.500 -0.433 0.000 0.821 131 K HN 0.281 nan 8.250 nan 0.000 0.513 132 I N 1.607 122.138 120.570 -0.065 0.000 2.498 132 I HA 0.135 4.305 4.170 -0.000 0.000 0.301 132 I C -0.015 176.057 176.117 -0.076 0.000 0.984 132 I CA -0.344 60.913 61.300 -0.072 0.000 1.204 132 I CB 1.163 39.113 38.000 -0.082 0.000 1.362 132 I HN -0.258 nan 8.210 nan 0.000 0.471 133 K N 6.286 126.631 120.400 -0.091 0.000 2.464 133 K HA 0.646 4.966 4.320 -0.000 0.000 0.253 133 K C -1.007 175.558 176.600 -0.057 0.000 0.933 133 K CA -0.622 55.628 56.287 -0.062 0.000 0.801 133 K CB 2.793 35.264 32.500 -0.049 0.000 1.271 133 K HN 0.527 nan 8.250 nan 0.000 0.430 134 I N -2.176 118.391 120.570 -0.005 0.000 3.108 134 I HA 0.720 4.890 4.170 -0.000 0.000 0.312 134 I C -0.024 176.146 176.117 0.089 0.000 1.095 134 I CA -0.554 60.792 61.300 0.077 0.000 1.000 134 I CB 1.466 39.548 38.000 0.137 0.000 1.229 134 I HN 0.588 nan 8.210 nan 0.000 0.454 135 G N 2.291 111.168 108.800 0.128 0.000 2.736 135 G HA2 0.345 4.304 3.960 -0.000 0.000 0.229 135 G HA3 0.345 4.304 3.960 -0.000 0.000 0.229 135 G C -0.640 174.333 174.900 0.122 0.000 1.380 135 G CA -0.639 44.508 45.100 0.078 0.000 1.040 135 G HN 0.598 nan 8.290 nan 0.000 0.568 136 K N 0.749 121.197 120.400 0.080 0.000 2.300 136 K HA 0.193 4.513 4.320 -0.000 0.000 0.264 136 K C -0.848 175.820 176.600 0.113 0.000 1.083 136 K CA -0.512 55.844 56.287 0.116 0.000 0.958 136 K CB 0.956 33.508 32.500 0.087 0.000 1.318 136 K HN 0.354 nan 8.250 nan 0.000 0.448 137 F N 1.517 121.476 119.950 0.015 0.000 2.623 137 F HA -0.076 4.451 4.527 0.000 0.000 0.386 137 F C 1.487 177.276 175.800 -0.020 0.000 1.068 137 F CA 1.745 59.709 58.000 -0.060 0.000 1.265 137 F CB 0.434 39.406 39.000 -0.046 0.000 1.026 137 F HN 0.916 nan 8.300 nan 0.000 0.568 138 G N 3.813 112.308 108.800 -0.508 0.000 2.200 138 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.267 138 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.267 138 G C 0.011 174.914 174.900 0.006 0.000 0.993 138 G CA 0.354 45.331 45.100 -0.205 0.000 0.701 138 G HN 0.728 nan 8.290 nan 0.000 0.524 139 N N -0.668 118.043 118.700 0.018 0.000 2.399 139 N HA 0.366 5.106 4.740 -0.000 0.000 0.295 139 N C -0.076 175.473 175.510 0.066 0.000 1.048 139 N CA -0.629 52.464 53.050 0.072 0.000 0.886 139 N CB 1.192 39.734 38.487 0.091 0.000 1.185 139 N HN 0.230 nan 8.380 nan 0.000 0.487 140 Y N 2.503 122.802 120.300 -0.002 0.000 2.987 140 Y HA -0.114 4.436 4.550 -0.000 0.000 0.339 140 Y C -0.227 175.670 175.900 -0.005 0.000 1.272 140 Y CA 0.882 58.977 58.100 -0.009 0.000 1.562 140 Y CB 0.336 38.794 38.460 -0.002 0.000 1.253 140 Y HN 0.429 nan 8.280 nan 0.000 0.604 141 M N 4.652 123.718 119.600 -0.891 0.000 2.631 141 M HA 0.259 4.739 4.480 -0.000 0.000 0.288 141 M C -1.336 174.517 176.300 -0.745 0.000 1.260 141 M CA -0.866 54.102 55.300 -0.554 0.000 0.842 141 M CB 2.462 34.900 32.600 -0.272 0.000 1.743 141 M HN 0.705 nan 8.290 nan 0.000 0.461 142 N N 1.222 119.767 118.700 -0.258 0.000 2.576 142 N HA 0.556 5.296 4.740 -0.000 0.000 0.269 142 N C -2.069 173.408 175.510 -0.055 0.000 1.058 142 N CA -0.368 52.613 53.050 -0.116 0.000 0.860 142 N CB 0.864 39.383 38.487 0.053 0.000 1.249 142 N HN 0.511 nan 8.380 nan 0.000 0.525 143 I N 2.235 122.778 120.570 -0.046 0.000 2.315 143 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 143 I C -0.380 175.743 176.117 0.011 0.000 1.006 143 I CA -0.520 60.775 61.300 -0.008 0.000 1.265 143 I CB 1.152 39.163 38.000 0.019 0.000 1.387 143 I HN 0.431 nan 8.210 nan 0.000 0.475 144 D N 6.166 126.570 120.400 0.007 0.000 2.295 144 D HA 0.404 5.044 4.640 -0.000 0.000 0.248 144 D C -0.662 175.645 176.300 0.010 0.000 1.154 144 D CA 0.113 54.119 54.000 0.011 0.000 0.857 144 D CB 1.385 42.189 40.800 0.007 0.000 1.117 144 D HN 0.106 nan 8.370 nan 0.000 0.468 145 V N 2.168 122.094 119.914 0.020 0.000 2.443 145 V HA 0.299 4.419 4.120 -0.000 0.000 0.293 145 V C 0.320 176.423 176.094 0.015 0.000 1.021 145 V CA -0.902 61.410 62.300 0.020 0.000 0.848 145 V CB 1.791 33.643 31.823 0.049 0.000 0.998 145 V HN 0.406 nan 8.190 nan 0.000 0.424 146 T N 4.805 119.362 114.554 0.005 0.000 2.738 146 T HA 0.187 4.537 4.350 -0.000 0.000 0.294 146 T C 0.334 175.037 174.700 0.006 0.000 0.914 146 T CA -0.018 62.083 62.100 0.003 0.000 1.052 146 T CB -0.379 68.486 68.868 -0.005 0.000 0.897 146 T HN 0.567 nan 8.240 nan 0.000 0.522 147 N N 3.665 122.371 118.700 0.010 0.000 2.430 147 N HA 0.102 4.842 4.740 -0.000 0.000 0.265 147 N C -0.477 175.033 175.510 -0.000 0.000 1.100 147 N CA -0.227 52.829 53.050 0.010 0.000 0.961 147 N CB 1.291 39.787 38.487 0.015 0.000 1.075 147 N HN 0.630 nan 8.380 nan 0.000 0.478 148 D N 1.753 122.149 120.400 -0.008 0.000 2.454 148 D HA 0.500 5.140 4.640 -0.000 0.000 0.225 148 D C 0.854 177.128 176.300 -0.044 0.000 1.081 148 D CA -0.269 53.721 54.000 -0.016 0.000 0.864 148 D CB 0.230 41.032 40.800 0.002 0.000 1.040 148 D HN 0.684 nan 8.370 nan 0.000 0.517 149 G N 4.013 112.793 108.800 -0.034 0.000 2.083 149 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.199 149 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.199 149 G C -1.881 173.012 174.900 -0.012 0.000 2.367 149 G CA -0.124 44.953 45.100 -0.038 0.000 1.555 149 G HN 0.645 nan 8.290 nan 0.000 0.490 150 P HA 0.800 nan 4.420 nan 0.000 0.284 150 P C -1.187 176.125 177.300 0.020 0.000 1.292 150 P CA -0.576 62.525 63.100 0.001 0.000 0.800 150 P CB 1.921 33.627 31.700 0.009 0.000 1.188 151 V N -0.741 119.186 119.914 0.021 0.000 2.711 151 V HA 0.404 4.524 4.120 -0.000 0.000 0.304 151 V C -0.677 175.445 176.094 0.048 0.000 1.097 151 V CA -0.300 62.043 62.300 0.071 0.000 0.906 151 V CB 2.051 33.926 31.823 0.088 0.000 1.015 151 V HN 0.715 nan 8.190 nan 0.000 0.427 152 T N 5.810 120.397 114.554 0.054 0.000 3.066 152 T HA 0.579 4.929 4.350 -0.000 0.000 0.318 152 T C -0.566 174.165 174.700 0.052 0.000 0.979 152 T CA -0.174 61.958 62.100 0.054 0.000 1.025 152 T CB 0.708 69.605 68.868 0.048 0.000 1.002 152 T HN 0.324 nan 8.240 nan 0.000 0.453 153 I N 3.123 123.724 120.570 0.051 0.000 2.440 153 I HA 0.422 4.592 4.170 -0.000 0.000 0.294 153 I C -0.475 175.708 176.117 0.111 0.000 0.995 153 I CA -0.712 60.611 61.300 0.038 0.000 1.306 153 I CB 0.777 38.772 38.000 -0.009 0.000 1.407 153 I HN 0.584 nan 8.210 nan 0.000 0.501 154 Y N 6.539 126.825 120.300 -0.023 0.000 2.326 154 Y HA 0.696 5.246 4.550 -0.000 0.000 0.331 154 Y C -0.961 174.939 175.900 -0.001 0.000 0.962 154 Y CA -0.658 57.434 58.100 -0.013 0.000 1.167 154 Y CB 0.944 39.390 38.460 -0.024 0.000 1.148 154 Y HN 0.376 nan 8.280 nan 0.000 0.463 155 I N 5.962 126.147 120.570 -0.641 0.000 2.436 155 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 155 I C -1.229 174.535 176.117 -0.589 0.000 1.010 155 I CA -0.723 60.307 61.300 -0.449 0.000 1.098 155 I CB 1.804 39.695 38.000 -0.181 0.000 1.266 155 I HN 0.562 nan 8.210 nan 0.000 0.434 156 D N 4.559 124.746 120.400 -0.355 0.000 2.462 156 D HA 0.122 4.762 4.640 -0.000 0.000 0.245 156 D C 1.180 177.479 176.300 -0.003 0.000 1.122 156 D CA -0.284 53.607 54.000 -0.181 0.000 0.864 156 D CB 1.657 42.417 40.800 -0.067 0.000 1.098 156 D HN 0.700 nan 8.370 nan 0.000 0.541 157 T N 1.100 115.679 114.554 0.041 0.000 2.918 157 T HA -0.223 4.127 4.350 -0.000 0.000 0.271 157 T C 1.243 176.024 174.700 0.136 0.000 1.104 157 T CA 1.047 63.196 62.100 0.082 0.000 1.114 157 T CB -0.303 68.642 68.868 0.128 0.000 0.855 157 T HN 0.358 nan 8.240 nan 0.000 0.518 158 H N 1.364 120.459 119.070 0.042 0.000 2.562 158 H HA 0.194 4.750 4.556 -0.000 0.000 0.272 158 H C 0.541 175.871 175.328 0.004 0.000 1.019 158 H CA 0.039 56.102 56.048 0.025 0.000 1.160 158 H CB -0.249 29.564 29.762 0.084 0.000 1.334 158 H HN 0.509 nan 8.280 nan 0.000 0.611 159 D N -0.410 120.048 120.400 0.096 0.000 2.462 159 D HA 0.173 4.813 4.640 -0.000 0.000 0.221 159 D C 0.110 176.392 176.300 -0.030 0.000 1.173 159 D CA 0.076 54.100 54.000 0.041 0.000 0.831 159 D CB 0.678 41.509 40.800 0.051 0.000 1.001 159 D HN 0.169 nan 8.370 nan 0.000 0.499 160 I N 0.000 120.523 120.570 -0.078 0.000 2.984 160 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 160 I CA 0.000 61.210 61.300 -0.150 0.000 1.566 160 I CB 0.000 37.792 38.000 -0.347 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494