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 3ko3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX XXXXKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI N 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 0.000 176.388 176.300 0.147 0.000 1.140 1 M CA 0.000 55.443 55.300 0.238 0.000 0.988 1 M CB 0.000 32.726 32.600 0.209 0.000 1.302 2 R N 1.442 122.056 120.500 0.190 0.000 2.562 2 R HA 0.922 5.217 4.340 -0.074 0.000 0.298 2 R C -1.261 175.047 176.300 0.013 0.000 0.961 2 R CA -0.950 55.125 56.100 -0.041 0.000 0.881 2 R CB 2.466 32.671 30.300 -0.158 0.000 1.159 2 R HN 0.964 nan 8.270 nan 0.000 0.450 3 V N 3.557 123.407 119.914 -0.107 0.000 2.656 3 V HA 0.428 4.504 4.120 -0.074 0.000 0.307 3 V C -0.997 175.129 176.094 0.053 0.000 1.051 3 V CA -0.727 61.590 62.300 0.028 0.000 0.893 3 V CB 2.303 34.160 31.823 0.058 0.000 0.999 3 V HN 0.482 nan 8.190 nan 0.000 0.426 4 V N 8.036 128.080 119.914 0.216 0.000 2.357 4 V HA 0.526 4.602 4.120 -0.074 0.000 0.284 4 V C -0.124 176.129 176.094 0.265 0.000 1.018 4 V CA -0.339 62.130 62.300 0.281 0.000 0.841 4 V CB 1.450 33.452 31.823 0.298 0.000 0.991 4 V HN 0.698 nan 8.190 nan 0.000 0.437 5 I N 5.192 125.867 120.570 0.174 0.000 2.354 5 I HA 0.493 4.619 4.170 -0.074 0.000 0.292 5 I C -0.155 176.033 176.117 0.118 0.000 0.989 5 I CA -0.368 61.004 61.300 0.121 0.000 1.188 5 I CB 1.679 39.719 38.000 0.067 0.000 1.342 5 I HN 0.564 nan 8.210 nan 0.000 0.457 6 Q N 5.153 125.023 119.800 0.117 0.000 2.365 6 Q HA 0.513 4.809 4.340 -0.074 0.000 0.269 6 Q C -0.708 175.311 176.000 0.032 0.000 1.061 6 Q CA -0.916 54.941 55.803 0.091 0.000 0.816 6 Q CB 3.055 31.888 28.738 0.157 0.000 1.325 6 Q HN 0.461 nan 8.270 nan 0.000 0.446 7 R N 1.374 121.861 120.500 -0.022 0.000 2.357 7 R HA 0.510 4.806 4.340 -0.074 0.000 0.296 7 R C -0.782 175.522 176.300 0.008 0.000 1.052 7 R CA -0.317 55.740 56.100 -0.072 0.000 0.988 7 R CB 0.781 30.926 30.300 -0.259 0.000 1.025 7 R HN 0.528 nan 8.270 nan 0.000 0.469 8 V N 0.782 120.736 119.914 0.066 0.000 2.962 8 V HA 0.435 4.511 4.120 -0.074 0.000 0.313 8 V C -0.060 176.053 176.094 0.031 0.000 1.099 8 V CA -0.848 61.479 62.300 0.044 0.000 0.971 8 V CB 2.341 34.181 31.823 0.027 0.000 1.028 8 V HN 0.823 nan 8.190 nan 0.000 0.430 9 K N 2.041 122.442 120.400 0.001 0.000 2.404 9 K HA 0.551 4.827 4.320 -0.074 0.000 0.194 9 K C 0.552 177.120 176.600 -0.053 0.000 1.023 9 K CA 0.722 56.986 56.287 -0.038 0.000 1.094 9 K CB 0.737 33.226 32.500 -0.018 0.000 0.841 9 K HN 1.245 nan 8.250 nan 0.000 0.523 10 G N 0.234 109.014 108.800 -0.033 0.000 2.358 10 G HA2 0.457 4.372 3.960 -0.074 0.000 0.301 10 G HA3 0.457 4.372 3.960 -0.074 0.000 0.301 10 G C -2.011 172.879 174.900 -0.016 0.000 1.539 10 G CA -0.496 44.585 45.100 -0.031 0.000 0.893 10 G HN 0.086 nan 8.290 nan 0.000 0.636 11 A N 0.299 123.107 122.820 -0.019 0.000 2.488 11 A HA 0.784 5.059 4.320 -0.074 0.000 0.295 11 A C -1.013 176.561 177.584 -0.017 0.000 1.045 11 A CA -0.505 51.523 52.037 -0.015 0.000 0.703 11 A CB 1.076 20.060 19.000 -0.027 0.000 1.271 11 A HN 1.087 nan 8.150 nan 0.000 0.400 12 I N 2.761 123.325 120.570 -0.009 0.000 2.382 12 I HA 0.408 4.534 4.170 -0.074 0.000 0.286 12 I C -0.716 175.394 176.117 -0.011 0.000 1.002 12 I CA -0.469 60.825 61.300 -0.009 0.000 1.135 12 I CB 1.717 39.715 38.000 -0.003 0.000 1.288 12 I HN 0.633 nan 8.210 nan 0.000 0.448 13 L N 6.319 127.532 121.223 -0.016 0.000 2.298 13 L HA 0.551 4.847 4.340 -0.074 0.000 0.284 13 L C -0.533 176.326 176.870 -0.019 0.000 1.013 13 L CA 0.157 54.983 54.840 -0.024 0.000 0.824 13 L CB 1.191 43.232 42.059 -0.029 0.000 1.221 13 L HN 0.569 nan 8.230 nan 0.000 0.418 14 S N 3.680 119.365 115.700 -0.026 0.000 2.568 14 S HA 0.794 5.220 4.470 -0.074 0.000 0.302 14 S C -0.618 173.971 174.600 -0.019 0.000 1.082 14 S CA -0.604 57.591 58.200 -0.007 0.000 1.009 14 S CB 2.127 65.335 63.200 0.013 0.000 1.069 14 S HN 0.568 nan 8.310 nan 0.000 0.500 15 V N -0.159 119.765 119.914 0.017 0.000 3.158 15 V HA 0.683 4.759 4.120 -0.074 0.000 0.311 15 V C -0.573 175.572 176.094 0.085 0.000 1.181 15 V CA -1.427 60.900 62.300 0.046 0.000 1.054 15 V CB 1.314 33.160 31.823 0.037 0.000 1.085 15 V HN 0.817 nan 8.190 nan 0.000 0.446 16 R N 1.255 121.826 120.500 0.119 0.000 2.615 16 R HA 0.468 4.763 4.340 -0.074 0.000 0.270 16 R C -0.098 176.238 176.300 0.060 0.000 1.081 16 R CA 0.120 56.277 56.100 0.095 0.000 1.154 16 R CB 0.505 30.864 30.300 0.098 0.000 1.063 16 R HN 1.002 nan 8.270 nan 0.000 0.519 26 E N 1.276 121.490 120.200 0.023 0.000 2.077 26 E HA 0.053 4.359 4.350 -0.074 0.000 0.193 26 E C 0.257 176.882 176.600 0.041 0.000 0.989 26 E CA 0.780 57.197 56.400 0.028 0.000 0.800 26 E CB 0.161 29.876 29.700 0.025 0.000 0.746 26 E HN 0.319 nan 8.360 nan 0.000 0.452 27 L N 1.306 122.557 121.223 0.046 0.000 2.325 27 L HA 0.341 4.637 4.340 -0.074 0.000 0.279 27 L C -0.054 176.840 176.870 0.040 0.000 1.054 27 L CA -0.396 54.478 54.840 0.056 0.000 0.804 27 L CB 1.495 43.593 42.059 0.065 0.000 1.200 27 L HN 0.110 nan 8.230 nan 0.000 0.436 28 E N 3.164 123.387 120.200 0.039 0.000 2.199 28 E HA 0.403 4.708 4.350 -0.074 0.000 0.265 28 E C -1.111 175.502 176.600 0.021 0.000 0.882 28 E CA -0.823 55.594 56.400 0.028 0.000 0.759 28 E CB 1.704 31.420 29.700 0.028 0.000 1.148 28 E HN 0.432 nan 8.360 nan 0.000 0.412 29 I N 6.084 126.664 120.570 0.016 0.000 2.496 29 I HA 0.084 4.210 4.170 -0.074 0.000 0.285 29 I C 1.137 177.259 176.117 0.009 0.000 1.080 29 I CA 0.342 61.648 61.300 0.009 0.000 1.404 29 I CB 0.707 38.711 38.000 0.007 0.000 1.403 29 I HN 0.614 nan 8.210 nan 0.000 0.539 30 I N 0.402 120.975 120.570 0.006 0.000 4.338 30 I HA 0.420 4.545 4.170 -0.074 0.000 0.329 30 I C 0.075 176.194 176.117 0.004 0.000 1.378 30 I CA 0.076 61.382 61.300 0.009 0.000 1.170 30 I CB 0.585 38.595 38.000 0.016 0.000 1.206 30 I HN 0.367 nan 8.210 nan 0.000 0.432 31 S N 1.108 116.806 115.700 -0.003 0.000 2.562 31 S HA 0.485 4.911 4.470 -0.074 0.000 0.274 31 S C -1.112 173.479 174.600 -0.015 0.000 1.160 31 S CA -0.522 57.672 58.200 -0.009 0.000 0.933 31 S CB 2.112 65.305 63.200 -0.012 0.000 1.100 31 S HN 0.308 nan 8.310 nan 0.000 0.468 32 E N 2.619 122.808 120.200 -0.017 0.000 2.281 32 E HA 0.422 4.727 4.350 -0.074 0.000 0.266 32 E C -0.784 175.801 176.600 -0.024 0.000 0.893 32 E CA -0.503 55.886 56.400 -0.019 0.000 0.798 32 E CB 1.806 31.497 29.700 -0.014 0.000 1.245 32 E HN 0.680 nan 8.360 nan 0.000 0.410 33 I N -0.744 119.808 120.570 -0.029 0.000 2.793 33 I HA 0.535 4.661 4.170 -0.074 0.000 0.313 33 I C 0.294 176.389 176.117 -0.036 0.000 0.998 33 I CA -0.909 60.372 61.300 -0.031 0.000 1.140 33 I CB 1.141 39.122 38.000 -0.032 0.000 1.327 33 I HN 0.128 nan 8.210 nan 0.000 0.491 34 K N 2.044 122.416 120.400 -0.047 0.000 3.336 34 K HA 0.328 4.604 4.320 -0.074 0.000 0.260 34 K C -0.030 176.491 176.600 -0.132 0.000 1.053 34 K CA -0.426 55.816 56.287 -0.074 0.000 1.662 34 K CB -0.409 32.051 32.500 -0.066 0.000 2.392 34 K HN 0.637 nan 8.250 nan 0.000 0.748 35 N N 0.791 119.327 118.700 -0.273 0.000 2.395 35 N HA 0.191 4.886 4.740 -0.074 0.000 0.246 35 N C 0.583 175.832 175.510 -0.435 0.000 1.246 35 N CA 1.062 53.802 53.050 -0.517 0.000 0.879 35 N CB 0.648 38.346 38.487 -1.315 0.000 1.098 35 N HN 0.602 nan 8.380 nan 0.000 0.444 36 G N 0.306 109.033 108.800 -0.121 0.000 2.403 36 G HA2 0.151 4.066 3.960 -0.074 0.000 0.223 36 G HA3 0.151 4.066 3.960 -0.074 0.000 0.223 36 G C -1.722 173.380 174.900 0.336 0.000 1.287 36 G CA -0.780 44.432 45.100 0.187 0.000 0.982 36 G HN 0.377 nan 8.290 nan 0.000 0.471 37 L N 0.408 121.766 121.223 0.225 0.000 2.333 37 L HA 0.772 5.068 4.340 -0.074 0.000 0.269 37 L C -0.435 176.432 176.870 -0.004 0.000 1.010 37 L CA -0.929 53.984 54.840 0.122 0.000 0.818 37 L CB 2.279 44.416 42.059 0.130 0.000 1.306 37 L HN 0.611 nan 8.230 nan 0.000 0.430 38 I N 1.239 121.776 120.570 -0.056 0.000 2.378 38 I HA 0.399 4.525 4.170 -0.074 0.000 0.291 38 I C -1.023 174.944 176.117 -0.250 0.000 0.992 38 I CA -0.203 60.965 61.300 -0.220 0.000 1.154 38 I CB 1.009 38.834 38.000 -0.293 0.000 1.315 38 I HN 0.618 nan 8.210 nan 0.000 0.448 39 C N 7.345 126.458 119.300 -0.312 0.000 2.293 39 C HA 0.457 4.873 4.460 -0.074 0.000 0.323 39 C C -0.400 174.438 174.990 -0.253 0.000 1.240 39 C CA -0.759 58.159 59.018 -0.167 0.000 1.497 39 C CB -0.444 27.261 27.740 -0.059 0.000 2.171 39 C HN 0.520 nan 8.230 nan 0.000 0.465 40 F N 3.525 123.512 119.950 0.061 0.000 2.413 40 F HA 0.464 5.000 4.527 0.015 0.000 0.359 40 F C 0.193 176.054 175.800 0.102 0.000 1.122 40 F CA -0.499 57.540 58.000 0.065 0.000 1.160 40 F CB 0.502 39.522 39.000 0.034 0.000 1.146 40 F HN 0.394 nan 8.300 nan 0.000 0.514 41 L N 3.917 125.305 121.223 0.275 0.000 2.287 41 L HA 0.750 5.046 4.340 -0.074 0.000 0.287 41 L C 0.014 177.085 176.870 0.335 0.000 1.022 41 L CA -0.169 54.845 54.840 0.290 0.000 0.814 41 L CB 1.198 43.453 42.059 0.327 0.000 1.217 41 L HN 0.582 nan 8.230 nan 0.000 0.420 42 G N 6.185 115.194 108.800 0.349 0.000 2.335 42 G HA2 0.553 4.469 3.960 -0.074 0.000 0.314 42 G HA3 0.553 4.469 3.960 -0.074 0.000 0.314 42 G C -0.672 174.674 174.900 0.744 0.000 1.129 42 G CA -0.474 44.940 45.100 0.522 0.000 0.912 42 G HN 0.605 nan 8.290 nan 0.000 0.443 43 I N 2.891 123.857 120.570 0.661 0.000 2.315 43 I HA 0.199 4.325 4.170 -0.074 0.000 0.291 43 I C 0.654 176.832 176.117 0.102 0.000 1.006 43 I CA -0.785 60.812 61.300 0.494 0.000 1.265 43 I CB 1.047 39.353 38.000 0.510 0.000 1.387 43 I HN 0.470 nan 8.210 nan 0.000 0.475 44 H N 6.117 125.066 119.070 -0.202 0.000 2.508 44 H HA 0.187 4.696 4.556 -0.077 0.000 0.358 44 H C 0.651 175.828 175.328 -0.252 0.000 1.212 44 H CA -0.044 55.641 56.048 -0.605 0.000 1.356 44 H CB 1.475 31.115 29.762 -0.204 0.000 1.525 44 H HN 0.589 nan 8.280 nan 0.000 0.578 45 K N 1.234 121.291 120.400 -0.571 0.000 2.097 45 K HA -0.076 4.200 4.320 -0.074 0.000 0.206 45 K C 0.694 177.278 176.600 -0.027 0.000 1.049 45 K CA 1.234 57.365 56.287 -0.259 0.000 0.933 45 K CB 0.245 32.556 32.500 -0.315 0.000 0.717 45 K HN 0.514 nan 8.250 nan 0.000 0.442 46 N N 1.243 120.105 118.700 0.270 0.000 2.251 46 N HA -0.004 4.692 4.740 -0.074 0.000 0.217 46 N C -0.856 174.758 175.510 0.173 0.000 1.124 46 N CA 0.113 53.279 53.050 0.194 0.000 0.843 46 N CB 0.418 39.018 38.487 0.188 0.000 1.024 46 N HN 0.114 nan 8.380 nan 0.000 0.501 47 D N 1.579 122.053 120.400 0.123 0.000 2.425 47 D HA 0.026 4.622 4.640 -0.074 0.000 0.247 47 D C 0.712 176.972 176.300 -0.067 0.000 1.147 47 D CA 0.554 54.573 54.000 0.033 0.000 0.879 47 D CB 1.120 41.903 40.800 -0.029 0.000 1.179 47 D HN 0.212 nan 8.370 nan 0.000 0.456 48 T N -0.353 114.253 114.554 0.086 0.000 2.952 48 T HA 0.135 4.441 4.350 -0.074 0.000 0.286 48 T C 1.271 176.188 174.700 0.362 0.000 1.024 48 T CA -0.955 61.245 62.100 0.167 0.000 1.029 48 T CB 1.117 70.074 68.868 0.149 0.000 1.094 48 T HN 0.556 nan 8.240 nan 0.000 0.515 49 W N 0.828 122.262 121.300 0.223 0.000 2.364 49 W HA -0.116 4.502 4.660 -0.070 0.000 0.281 49 W C 1.210 177.818 176.519 0.148 0.000 1.219 49 W CA 1.164 58.657 57.345 0.247 0.000 1.220 49 W CB 0.082 29.642 29.460 0.167 0.000 1.127 49 W HN 0.758 nan 8.180 nan 0.000 0.556 50 E N 0.349 120.632 120.200 0.139 0.000 2.204 50 E HA -0.165 4.141 4.350 -0.074 0.000 0.194 50 E C 1.587 178.167 176.600 -0.033 0.000 0.989 50 E CA 1.198 57.607 56.400 0.014 0.000 0.824 50 E CB -0.534 29.206 29.700 0.066 0.000 0.756 50 E HN 0.464 nan 8.360 nan 0.000 0.477 51 D N 0.671 121.077 120.400 0.011 0.000 2.097 51 D HA -0.095 4.500 4.640 -0.074 0.000 0.197 51 D C 1.866 178.150 176.300 -0.027 0.000 0.984 51 D CA 1.284 55.279 54.000 -0.007 0.000 0.826 51 D CB 0.065 40.870 40.800 0.007 0.000 0.973 51 D HN 0.110 nan 8.370 nan 0.000 0.460 52 A N 1.533 124.302 122.820 -0.086 0.000 1.877 52 A HA -0.135 4.141 4.320 -0.074 0.000 0.216 52 A C 2.429 179.717 177.584 -0.494 0.000 1.186 52 A CA 0.897 52.740 52.037 -0.324 0.000 0.620 52 A CB -0.944 17.666 19.000 -0.650 0.000 0.822 52 A HN 0.164 nan 8.150 nan 0.000 0.443 53 L N -2.116 118.713 121.223 -0.656 0.000 2.129 53 L HA -0.247 4.049 4.340 -0.074 0.000 0.212 53 L C 2.561 179.266 176.870 -0.276 0.000 1.087 53 L CA 1.857 56.380 54.840 -0.527 0.000 0.757 53 L CB -0.608 41.185 42.059 -0.444 0.000 0.896 53 L HN 0.622 nan 8.230 nan 0.000 0.434 54 Y N 0.403 120.544 120.300 -0.265 0.000 2.163 54 Y HA -0.242 4.260 4.550 -0.079 0.000 0.288 54 Y C 2.502 178.306 175.900 -0.161 0.000 1.136 54 Y CA 1.243 59.238 58.100 -0.176 0.000 1.147 54 Y CB 0.174 38.557 38.460 -0.128 0.000 0.987 54 Y HN -0.054 nan 8.280 nan 0.000 0.509 55 I N 0.664 121.234 120.570 0.002 0.000 2.069 55 I HA -0.376 3.750 4.170 -0.074 0.000 0.237 55 I C 2.422 178.461 176.117 -0.130 0.000 1.053 55 I CA 1.820 63.103 61.300 -0.028 0.000 1.311 55 I CB -1.547 36.464 38.000 0.018 0.000 1.030 55 I HN 0.310 nan 8.210 nan 0.000 0.398 56 I N 0.163 120.522 120.570 -0.352 0.000 2.113 56 I HA -0.385 3.741 4.170 -0.074 0.000 0.242 56 I C 2.847 178.762 176.117 -0.336 0.000 1.064 56 I CA 1.738 62.645 61.300 -0.655 0.000 1.320 56 I CB -0.545 36.850 38.000 -1.008 0.000 1.028 56 I HN 0.231 nan 8.210 nan 0.000 0.406 57 R N 0.940 121.248 120.500 -0.321 0.000 2.115 57 R HA -0.221 4.075 4.340 -0.074 0.000 0.239 57 R C 2.401 178.567 176.300 -0.224 0.000 1.133 57 R CA 1.792 57.729 56.100 -0.271 0.000 0.935 57 R CB -0.055 30.045 30.300 -0.333 0.000 0.853 57 R HN 0.208 nan 8.270 nan 0.000 0.433 58 K N -0.070 120.165 120.400 -0.274 0.000 2.057 58 K HA -0.101 4.175 4.320 -0.074 0.000 0.206 58 K C 2.281 178.853 176.600 -0.048 0.000 1.050 58 K CA 1.345 57.517 56.287 -0.192 0.000 0.935 58 K CB -0.660 31.700 32.500 -0.233 0.000 0.715 58 K HN 0.331 nan 8.250 nan 0.000 0.439 59 C N 1.352 120.668 119.300 0.026 0.000 2.398 59 C HA -0.091 4.325 4.460 -0.074 0.000 0.276 59 C C 2.798 177.868 174.990 0.134 0.000 1.222 59 C CA 0.654 59.752 59.018 0.133 0.000 1.746 59 C CB -1.035 26.882 27.740 0.294 0.000 2.039 59 C HN 0.374 nan 8.230 nan 0.000 0.470 60 L N 0.743 122.030 121.223 0.108 0.000 2.313 60 L HA -0.031 4.265 4.340 -0.074 0.000 0.214 60 L C 1.667 178.519 176.870 -0.030 0.000 1.119 60 L CA 1.167 56.025 54.840 0.030 0.000 0.809 60 L CB -0.485 41.571 42.059 -0.004 0.000 0.933 60 L HN 0.522 nan 8.230 nan 0.000 0.449 61 N N -0.788 117.896 118.700 -0.027 0.000 2.171 61 N HA 0.198 4.894 4.740 -0.074 0.000 0.212 61 N C 0.324 175.838 175.510 0.007 0.000 1.184 61 N CA -0.018 53.012 53.050 -0.033 0.000 0.888 61 N CB 1.134 39.576 38.487 -0.074 0.000 1.038 61 N HN 0.188 nan 8.380 nan 0.000 0.517 62 L N 2.067 123.309 121.223 0.032 0.000 2.410 62 L HA 0.175 4.471 4.340 -0.074 0.000 0.273 62 L C 0.424 177.375 176.870 0.136 0.000 1.144 62 L CA -0.036 54.837 54.840 0.054 0.000 0.863 62 L CB 0.572 42.649 42.059 0.030 0.000 1.140 62 L HN -0.212 nan 8.230 nan 0.000 0.463 63 R N 5.459 126.049 120.500 0.150 0.000 2.308 63 R HA 0.220 4.516 4.340 -0.074 0.000 0.325 63 R C 0.299 176.786 176.300 0.312 0.000 1.161 63 R CA -0.075 56.164 56.100 0.232 0.000 1.022 63 R CB 0.323 30.737 30.300 0.190 0.000 1.091 63 R HN 0.641 nan 8.270 nan 0.000 0.497 64 L N 1.038 122.399 121.223 0.230 0.000 2.766 64 L HA 0.302 4.598 4.340 -0.074 0.000 0.242 64 L C 0.095 176.739 176.870 -0.375 0.000 1.136 64 L CA -0.222 54.624 54.840 0.009 0.000 0.933 64 L CB 0.337 42.171 42.059 -0.376 0.000 1.241 64 L HN 0.448 nan 8.230 nan 0.000 0.522 65 W N 1.173 122.482 121.300 0.015 0.000 2.606 65 W HA 0.340 4.963 4.660 -0.061 0.000 0.332 65 W C -0.177 176.262 176.519 -0.133 0.000 1.052 65 W CA -0.877 56.428 57.345 -0.066 0.000 1.223 65 W CB 1.264 30.747 29.460 0.039 0.000 1.383 65 W HN -0.052 nan 8.180 nan 0.000 0.524 66 N N 2.792 121.490 118.700 -0.002 0.000 2.415 66 N HA 0.019 4.715 4.740 -0.074 0.000 0.248 66 N C -0.205 175.337 175.510 0.053 0.000 1.271 66 N CA 0.375 53.401 53.050 -0.039 0.000 0.913 66 N CB 0.661 39.091 38.487 -0.095 0.000 1.129 66 N HN 0.334 nan 8.380 nan 0.000 0.444 67 N N 1.258 119.972 118.700 0.022 0.000 2.542 67 N HA 0.067 4.763 4.740 -0.074 0.000 0.288 67 N C -1.000 174.513 175.510 0.005 0.000 1.115 67 N CA -0.194 52.867 53.050 0.018 0.000 0.924 67 N CB 1.162 39.659 38.487 0.017 0.000 1.526 67 N HN 0.377 nan 8.380 nan 0.000 0.515 68 D N 1.978 122.379 120.400 0.001 0.000 3.685 68 D HA -0.281 4.315 4.640 -0.074 0.000 0.152 68 D C 0.866 177.165 176.300 -0.003 0.000 0.966 68 D CA 1.161 55.160 54.000 -0.001 0.000 1.085 68 D CB -0.630 40.169 40.800 -0.001 0.000 0.521 68 D HN 0.643 nan 8.370 nan 0.000 0.543 69 N N 1.567 120.267 118.700 0.001 0.000 2.084 69 N HA -0.070 4.626 4.740 -0.074 0.000 0.190 69 N C 0.325 175.836 175.510 0.003 0.000 1.030 69 N CA 1.340 54.392 53.050 0.002 0.000 0.849 69 N CB -0.150 38.341 38.487 0.007 0.000 1.012 69 N HN 0.384 nan 8.380 nan 0.000 0.423 70 K N 0.106 120.511 120.400 0.008 0.000 2.219 70 K HA 0.211 4.487 4.320 -0.074 0.000 0.258 70 K C 0.505 177.102 176.600 -0.005 0.000 1.008 70 K CA 0.004 56.301 56.287 0.018 0.000 0.928 70 K CB 0.579 33.097 32.500 0.031 0.000 0.983 70 K HN 0.143 nan 8.250 nan 0.000 0.484 71 T N -3.065 111.492 114.554 0.005 0.000 2.926 71 T HA 0.307 4.613 4.350 -0.074 0.000 0.289 71 T C -0.678 174.046 174.700 0.041 0.000 1.054 71 T CA -1.049 60.991 62.100 -0.100 0.000 1.015 71 T CB 0.299 69.043 68.868 -0.207 0.000 1.167 71 T HN 0.795 nan 8.240 nan 0.000 0.526 72 W N 0.004 121.321 121.300 0.028 0.000 6.554 72 W HA -0.177 4.431 4.660 -0.086 0.000 0.398 72 W C 0.511 177.057 176.519 0.045 0.000 1.492 72 W CA 0.862 58.220 57.345 0.021 0.000 1.078 72 W CB -1.807 27.651 29.460 -0.004 0.000 2.653 72 W HN 0.976 nan 8.180 nan 0.000 1.591 73 D N -0.151 120.351 120.400 0.171 0.000 2.338 73 D HA 0.021 4.617 4.640 -0.074 0.000 0.208 73 D C 0.830 177.207 176.300 0.128 0.000 0.997 73 D CA 0.957 55.034 54.000 0.129 0.000 0.880 73 D CB 0.342 41.189 40.800 0.077 0.000 0.980 73 D HN -0.195 nan 8.370 nan 0.000 0.509 74 K N 1.172 121.682 120.400 0.183 0.000 2.443 74 K HA 0.285 4.561 4.320 -0.074 0.000 0.252 74 K C -0.810 175.974 176.600 0.307 0.000 0.933 74 K CA -0.742 55.644 56.287 0.164 0.000 0.792 74 K CB 1.749 34.303 32.500 0.089 0.000 1.185 74 K HN 0.147 nan 8.250 nan 0.000 0.425 75 N N -0.191 118.624 118.700 0.193 0.000 2.413 75 N HA 0.065 4.760 4.740 -0.074 0.000 0.266 75 N C 1.012 176.619 175.510 0.161 0.000 1.238 75 N CA -0.694 52.512 53.050 0.261 0.000 0.972 75 N CB 0.274 38.826 38.487 0.109 0.000 1.210 75 N HN 0.132 nan 8.380 nan 0.000 0.547 76 V N 0.125 120.191 119.914 0.253 0.000 2.324 76 V HA -0.289 3.787 4.120 -0.074 0.000 0.250 76 V C 1.979 177.928 176.094 -0.243 0.000 1.060 76 V CA 2.003 64.309 62.300 0.011 0.000 1.042 76 V CB -0.693 31.260 31.823 0.217 0.000 0.650 76 V HN 0.710 nan 8.190 nan 0.000 0.450 77 K N -0.576 119.629 120.400 -0.325 0.000 2.026 77 K HA -0.171 4.105 4.320 -0.074 0.000 0.208 77 K C 1.890 178.334 176.600 -0.261 0.000 1.048 77 K CA 1.711 57.717 56.287 -0.469 0.000 0.929 77 K CB -0.482 31.715 32.500 -0.506 0.000 0.713 77 K HN 0.506 nan 8.250 nan 0.000 0.439 78 D N 1.018 121.289 120.400 -0.215 0.000 2.172 78 D HA -0.189 4.407 4.640 -0.074 0.000 0.196 78 D C 1.507 177.637 176.300 -0.284 0.000 0.999 78 D CA 1.314 55.201 54.000 -0.189 0.000 0.856 78 D CB -0.071 40.648 40.800 -0.135 0.000 0.934 78 D HN 0.212 nan 8.370 nan 0.000 0.453 79 L N 0.088 121.017 121.223 -0.490 0.000 2.700 79 L HA 0.156 4.451 4.340 -0.074 0.000 0.234 79 L C 0.080 176.475 176.870 -0.792 0.000 1.156 79 L CA -0.158 54.201 54.840 -0.802 0.000 0.946 79 L CB -0.052 41.138 42.059 -1.448 0.000 1.216 79 L HN -0.113 nan 8.230 nan 0.000 0.493 80 N N -1.306 117.173 118.700 -0.370 0.000 2.741 80 N HA -0.221 4.475 4.740 -0.074 0.000 0.250 80 N C -0.329 175.194 175.510 0.020 0.000 1.115 80 N CA 0.861 53.853 53.050 -0.096 0.000 0.724 80 N CB -1.314 37.115 38.487 -0.097 0.000 1.090 80 N HN 0.243 nan 8.380 nan 0.000 0.558 81 Y N 1.210 121.476 120.300 -0.056 0.000 2.282 81 Y HA 0.365 4.872 4.550 -0.072 0.000 0.335 81 Y C 1.526 177.483 175.900 0.096 0.000 1.335 81 Y CA -0.451 57.602 58.100 -0.079 0.000 1.529 81 Y CB 0.481 38.754 38.460 -0.313 0.000 1.429 81 Y HN -0.018 nan 8.280 nan 0.000 0.563 82 E N 0.002 120.344 120.200 0.238 0.000 2.264 82 E HA 0.683 4.989 4.350 -0.074 0.000 0.260 82 E C -1.610 175.062 176.600 0.120 0.000 0.961 82 E CA -0.892 55.596 56.400 0.146 0.000 0.834 82 E CB 1.809 31.537 29.700 0.047 0.000 1.230 82 E HN 0.254 nan 8.360 nan 0.000 0.412 83 L N 1.513 122.758 121.223 0.038 0.000 2.464 83 L HA 0.355 4.651 4.340 -0.074 0.000 0.266 83 L C -1.579 175.210 176.870 -0.135 0.000 0.965 83 L CA -0.524 54.283 54.840 -0.054 0.000 0.833 83 L CB 1.754 43.735 42.059 -0.130 0.000 1.296 83 L HN 0.305 nan 8.230 nan 0.000 0.405 84 L N 5.141 126.273 121.223 -0.153 0.000 2.316 84 L HA 0.641 4.936 4.340 -0.074 0.000 0.280 84 L C -1.104 175.638 176.870 -0.214 0.000 1.006 84 L CA -0.201 54.544 54.840 -0.159 0.000 0.836 84 L CB 0.969 42.947 42.059 -0.134 0.000 1.221 84 L HN 0.318 nan 8.230 nan 0.000 0.418 85 I N 6.564 127.026 120.570 -0.180 0.000 2.330 85 I HA 0.422 4.548 4.170 -0.074 0.000 0.289 85 I C -0.288 175.866 176.117 0.062 0.000 1.001 85 I CA -0.600 60.624 61.300 -0.125 0.000 1.193 85 I CB 1.338 39.212 38.000 -0.210 0.000 1.345 85 I HN 0.229 nan 8.210 nan 0.000 0.461 86 V N 4.560 124.478 119.914 0.007 0.000 2.555 86 V HA 0.335 4.411 4.120 -0.074 0.000 0.302 86 V C 0.487 176.665 176.094 0.139 0.000 1.038 86 V CA -0.654 61.677 62.300 0.052 0.000 0.887 86 V CB 2.124 33.901 31.823 -0.075 0.000 0.991 86 V HN 0.835 nan 8.190 nan 0.000 0.434 87 S N 2.771 118.482 115.700 0.019 0.000 2.548 87 S HA 0.381 4.807 4.470 -0.074 0.000 0.277 87 S C -0.283 174.338 174.600 0.035 0.000 1.315 87 S CA -0.156 58.053 58.200 0.015 0.000 1.050 87 S CB 0.574 63.616 63.200 -0.262 0.000 0.918 87 S HN 0.754 nan 8.310 nan 0.000 0.497 88 Q N 3.919 123.802 119.800 0.137 0.000 3.255 88 Q HA 0.286 4.581 4.340 -0.074 0.000 0.231 88 Q C 0.137 176.194 176.000 0.095 0.000 0.935 88 Q CA -0.458 55.384 55.803 0.065 0.000 0.714 88 Q CB -0.060 28.765 28.738 0.146 0.000 1.345 88 Q HN 0.782 nan 8.270 nan 0.000 0.463 89 F N 0.015 120.025 119.950 0.100 0.000 2.333 89 F HA -0.052 4.442 4.527 -0.054 0.000 0.300 89 F C 1.656 177.616 175.800 0.268 0.000 1.083 89 F CA 1.419 59.540 58.000 0.202 0.000 1.395 89 F CB -0.784 38.257 39.000 0.069 0.000 1.056 89 F HN 0.387 nan 8.300 nan 0.000 0.529 90 T N -1.115 113.094 114.554 -0.575 0.000 3.025 90 T HA -0.100 4.206 4.350 -0.074 0.000 0.270 90 T C 1.702 176.443 174.700 0.068 0.000 1.126 90 T CA 1.243 63.222 62.100 -0.202 0.000 1.105 90 T CB -1.013 67.637 68.868 -0.364 0.000 0.884 90 T HN 0.532 nan 8.240 nan 0.000 0.522 91 L N -0.926 120.306 121.223 0.016 0.000 2.456 91 L HA 0.179 4.475 4.340 -0.074 0.000 0.224 91 L C 1.074 177.785 176.870 -0.265 0.000 1.148 91 L CA 0.776 55.554 54.840 -0.103 0.000 0.825 91 L CB -0.382 41.607 42.059 -0.117 0.000 0.937 91 L HN 0.262 nan 8.230 nan 0.000 0.450 92 F N -0.464 119.637 119.950 0.251 0.000 2.684 92 F HA 0.276 4.772 4.527 -0.053 0.000 0.298 92 F C 1.546 177.473 175.800 0.211 0.000 1.120 92 F CA -0.697 57.455 58.000 0.253 0.000 1.332 92 F CB -0.105 39.066 39.000 0.285 0.000 0.986 92 F HN -0.138 nan 8.300 nan 0.000 0.524 93 G N 1.479 110.429 108.800 0.251 0.000 2.367 93 G HA2 -0.080 3.836 3.960 -0.074 0.000 0.282 93 G HA3 -0.080 3.836 3.960 -0.074 0.000 0.282 93 G C 0.019 174.822 174.900 -0.162 0.000 1.140 93 G CA -0.326 44.685 45.100 -0.148 0.000 1.088 93 G HN 0.130 nan 8.290 nan 0.000 0.431 94 N N 1.715 120.290 118.700 -0.208 0.000 2.452 94 N HA 0.065 4.761 4.740 -0.074 0.000 0.266 94 N C 1.230 176.633 175.510 -0.178 0.000 1.175 94 N CA 0.454 53.422 53.050 -0.137 0.000 0.945 94 N CB 1.101 39.534 38.487 -0.091 0.000 1.063 94 N HN 0.462 nan 8.380 nan 0.000 0.472 95 T N -0.026 114.459 114.554 -0.115 0.000 3.043 95 T HA 0.209 4.515 4.350 -0.074 0.000 0.272 95 T C 1.271 175.929 174.700 -0.069 0.000 0.990 95 T CA -0.205 61.835 62.100 -0.101 0.000 0.897 95 T CB 0.241 69.053 68.868 -0.092 0.000 1.111 95 T HN 0.345 nan 8.240 nan 0.000 0.529 96 K N 1.163 121.529 120.400 -0.056 0.000 2.063 96 K HA 0.001 4.277 4.320 -0.074 0.000 0.208 96 K C 0.861 177.439 176.600 -0.037 0.000 1.048 96 K CA 1.065 57.330 56.287 -0.038 0.000 0.928 96 K CB -0.050 32.435 32.500 -0.024 0.000 0.713 96 K HN 0.075 nan 8.250 nan 0.000 0.442 97 K N 0.635 121.009 120.400 -0.043 0.000 2.296 97 K HA 0.215 4.491 4.320 -0.074 0.000 0.257 97 K C -0.490 176.085 176.600 -0.043 0.000 1.088 97 K CA 0.322 56.587 56.287 -0.037 0.000 0.980 97 K CB 0.646 33.127 32.500 -0.032 0.000 1.430 97 K HN 0.353 nan 8.250 nan 0.000 0.441 98 G N 2.873 111.652 108.800 -0.036 0.000 2.804 98 G HA2 -0.325 3.591 3.960 -0.074 0.000 0.230 98 G HA3 -0.325 3.591 3.960 -0.074 0.000 0.230 98 G C 0.222 175.096 174.900 -0.044 0.000 1.386 98 G CA -0.002 45.078 45.100 -0.034 0.000 0.875 98 G HN 0.709 nan 8.290 nan 0.000 0.557 99 N N -0.300 118.378 118.700 -0.037 0.000 2.299 99 N HA 0.112 4.807 4.740 -0.074 0.000 0.187 99 N C 0.770 176.255 175.510 -0.041 0.000 1.099 99 N CA 0.383 53.410 53.050 -0.038 0.000 0.867 99 N CB 0.482 38.953 38.487 -0.026 0.000 0.974 99 N HN 0.552 nan 8.380 nan 0.000 0.477 100 K N 2.429 122.803 120.400 -0.043 0.000 2.284 100 K HA 0.241 4.517 4.320 -0.074 0.000 0.287 100 K C -2.552 173.985 176.600 -0.104 0.000 1.081 100 K CA -1.865 54.399 56.287 -0.039 0.000 0.910 100 K CB 0.713 33.203 32.500 -0.017 0.000 1.088 100 K HN -0.138 nan 8.250 nan 0.000 0.478 101 P HA 0.121 nan 4.420 nan 0.000 0.274 101 P C -1.333 175.591 177.300 -0.627 0.000 1.231 101 P CA -0.399 62.481 63.100 -0.367 0.000 0.790 101 P CB 0.781 32.247 31.700 -0.390 0.000 0.951 102 D N 0.390 120.374 120.400 -0.693 0.000 2.391 102 D HA 0.335 4.931 4.640 -0.074 0.000 0.245 102 D C -0.772 175.148 176.300 -0.634 0.000 1.069 102 D CA -0.437 53.210 54.000 -0.589 0.000 0.831 102 D CB 0.492 41.080 40.800 -0.352 0.000 1.204 102 D HN 0.115 nan 8.370 nan 0.000 0.503 103 F N 1.575 121.469 119.950 -0.093 0.000 2.682 103 F HA 0.163 4.640 4.527 -0.083 0.000 0.308 103 F C 1.811 177.682 175.800 0.117 0.000 1.093 103 F CA -0.321 57.739 58.000 0.099 0.000 1.244 103 F CB 0.033 39.173 39.000 0.234 0.000 1.052 103 F HN 0.464 nan 8.300 nan 0.000 0.573 104 H N 0.613 119.779 119.070 0.160 0.000 2.321 104 H HA -0.169 4.343 4.556 -0.072 0.000 0.295 104 H C 2.306 177.635 175.328 0.002 0.000 1.102 104 H CA 1.575 57.664 56.048 0.069 0.000 1.266 104 H CB -0.739 29.042 29.762 0.031 0.000 1.363 104 H HN 0.247 nan 8.280 nan 0.000 0.492 105 L N 0.407 121.697 121.223 0.110 0.000 2.450 105 L HA -0.021 4.275 4.340 -0.074 0.000 0.224 105 L C 1.126 177.761 176.870 -0.391 0.000 1.149 105 L CA 0.144 54.903 54.840 -0.135 0.000 0.816 105 L CB -0.324 41.710 42.059 -0.042 0.000 0.932 105 L HN 0.120 nan 8.230 nan 0.000 0.449 106 A N 0.626 123.386 122.820 -0.100 0.000 2.409 106 A HA 0.163 4.439 4.320 -0.074 0.000 0.262 106 A C 0.380 177.896 177.584 -0.113 0.000 1.113 106 A CA -0.299 51.659 52.037 -0.132 0.000 0.790 106 A CB 0.203 19.391 19.000 0.313 0.000 1.046 106 A HN 0.121 nan 8.150 nan 0.000 0.496 107 K N 1.855 122.165 120.400 -0.150 0.000 2.559 107 K HA -0.021 4.254 4.320 -0.074 0.000 0.279 107 K C 0.127 176.728 176.600 0.002 0.000 0.967 107 K CA 0.220 56.467 56.287 -0.067 0.000 1.000 107 K CB 0.330 32.812 32.500 -0.030 0.000 0.890 107 K HN 0.741 nan 8.250 nan 0.000 0.501 108 E N 3.569 123.764 120.200 -0.008 0.000 2.437 108 E HA -0.063 4.243 4.350 -0.074 0.000 0.263 108 E C -1.783 174.848 176.600 0.052 0.000 1.030 108 E CA -1.280 55.119 56.400 -0.001 0.000 0.934 108 E CB 0.339 30.034 29.700 -0.008 0.000 0.943 108 E HN 0.463 nan 8.360 nan 0.000 0.444 109 P HA -0.187 nan 4.420 nan 0.000 0.215 109 P C 0.885 178.281 177.300 0.160 0.000 1.163 109 P CA 1.306 64.513 63.100 0.178 0.000 0.894 109 P CB 0.225 31.992 31.700 0.112 0.000 0.791 110 N N -0.420 118.324 118.700 0.072 0.000 2.149 110 N HA -0.172 4.524 4.740 -0.074 0.000 0.188 110 N C 1.664 177.179 175.510 0.008 0.000 1.019 110 N CA 1.261 54.325 53.050 0.024 0.000 0.857 110 N CB -0.480 38.017 38.487 0.017 0.000 0.997 110 N HN 0.369 nan 8.380 nan 0.000 0.426 111 E N 0.563 120.783 120.200 0.033 0.000 2.158 111 E HA 0.051 4.357 4.350 -0.074 0.000 0.191 111 E C 1.953 178.616 176.600 0.105 0.000 0.982 111 E CA 0.669 57.096 56.400 0.045 0.000 0.823 111 E CB 0.043 29.754 29.700 0.018 0.000 0.766 111 E HN 0.338 nan 8.360 nan 0.000 0.468 112 A N 0.870 123.777 122.820 0.144 0.000 1.897 112 A HA -0.120 4.156 4.320 -0.074 0.000 0.215 112 A C 2.063 179.682 177.584 0.058 0.000 1.181 112 A CA 0.721 52.924 52.037 0.278 0.000 0.620 112 A CB -0.503 18.773 19.000 0.461 0.000 0.821 112 A HN 0.242 nan 8.150 nan 0.000 0.443 113 L N 0.143 121.096 121.223 -0.450 0.000 1.956 113 L HA -0.201 4.094 4.340 -0.074 0.000 0.216 113 L C 2.278 179.014 176.870 -0.223 0.000 1.073 113 L CA 2.556 56.829 54.840 -0.945 0.000 0.762 113 L CB -0.753 40.815 42.059 -0.818 0.000 0.889 113 L HN 0.450 nan 8.230 nan 0.000 0.433 114 I N -1.270 119.258 120.570 -0.070 0.000 2.208 114 I HA -0.304 3.821 4.170 -0.074 0.000 0.245 114 I C 2.230 178.444 176.117 0.162 0.000 1.097 114 I CA 1.532 62.856 61.300 0.039 0.000 1.363 114 I CB -0.577 37.445 38.000 0.036 0.000 1.051 114 I HN 0.362 nan 8.210 nan 0.000 0.413 115 F N 0.712 120.705 119.950 0.072 0.000 2.010 115 F HA -0.292 4.188 4.527 -0.077 0.000 0.296 115 F C 2.460 178.400 175.800 0.234 0.000 1.146 115 F CA 2.351 60.454 58.000 0.171 0.000 1.181 115 F CB -1.459 37.659 39.000 0.196 0.000 0.965 115 F HN 0.300 nan 8.300 nan 0.000 0.480 116 Y N 1.543 121.907 120.300 0.106 0.000 2.096 116 Y HA -0.417 4.085 4.550 -0.079 0.000 0.276 116 Y C 2.344 178.256 175.900 0.021 0.000 1.209 116 Y CA 2.526 60.658 58.100 0.053 0.000 1.137 116 Y CB -1.004 37.531 38.460 0.126 0.000 0.956 116 Y HN 0.163 nan 8.280 nan 0.000 0.506 117 N N 0.213 118.935 118.700 0.038 0.000 2.166 117 N HA -0.145 4.550 4.740 -0.074 0.000 0.186 117 N C 1.756 177.240 175.510 -0.043 0.000 1.019 117 N CA 1.488 54.515 53.050 -0.038 0.000 0.856 117 N CB -0.336 38.166 38.487 0.025 0.000 0.993 117 N HN 0.435 nan 8.380 nan 0.000 0.426 118 K N 0.470 120.868 120.400 -0.004 0.000 2.063 118 K HA -0.053 4.222 4.320 -0.074 0.000 0.208 118 K C 1.950 178.640 176.600 0.149 0.000 1.048 118 K CA 0.913 57.224 56.287 0.040 0.000 0.928 118 K CB -0.174 32.337 32.500 0.018 0.000 0.713 118 K HN 0.212 nan 8.250 nan 0.000 0.442 119 I N 0.944 121.517 120.570 0.004 0.000 2.315 119 I HA -0.254 3.871 4.170 -0.074 0.000 0.248 119 I C 2.093 178.217 176.117 0.012 0.000 1.117 119 I CA 0.658 61.903 61.300 -0.091 0.000 1.404 119 I CB -0.170 37.683 38.000 -0.245 0.000 1.071 119 I HN 0.111 nan 8.210 nan 0.000 0.419 120 I N 0.670 121.195 120.570 -0.075 0.000 2.202 120 I HA -0.263 3.863 4.170 -0.074 0.000 0.242 120 I C 2.156 178.316 176.117 0.073 0.000 1.091 120 I CA 1.619 62.909 61.300 -0.017 0.000 1.368 120 I CB -1.357 36.509 38.000 -0.223 0.000 1.058 120 I HN 0.230 nan 8.210 nan 0.000 0.410 121 D N 0.731 121.151 120.400 0.034 0.000 2.133 121 D HA -0.240 4.355 4.640 -0.074 0.000 0.195 121 D C 2.124 178.475 176.300 0.085 0.000 0.997 121 D CA 1.393 55.425 54.000 0.053 0.000 0.840 121 D CB -0.134 40.686 40.800 0.034 0.000 0.947 121 D HN 0.289 nan 8.370 nan 0.000 0.452 122 E N -0.394 119.868 120.200 0.104 0.000 2.107 122 E HA -0.103 4.203 4.350 -0.074 0.000 0.191 122 E C 1.862 178.456 176.600 -0.011 0.000 0.982 122 E CA 0.517 56.958 56.400 0.069 0.000 0.809 122 E CB -0.431 29.331 29.700 0.103 0.000 0.756 122 E HN 0.166 nan 8.360 nan 0.000 0.459 123 F N 1.244 121.189 119.950 -0.008 0.000 2.063 123 F HA -0.231 4.251 4.527 -0.074 0.000 0.298 123 F C 2.113 177.940 175.800 0.046 0.000 1.109 123 F CA 1.842 59.846 58.000 0.008 0.000 1.212 123 F CB -0.286 38.704 39.000 -0.018 0.000 0.973 123 F HN 0.036 nan 8.300 nan 0.000 0.480 124 K N -0.418 120.109 120.400 0.210 0.000 2.211 124 K HA -0.177 4.099 4.320 -0.074 0.000 0.203 124 K C 2.026 178.678 176.600 0.086 0.000 1.050 124 K CA 1.145 57.498 56.287 0.111 0.000 0.945 124 K CB -0.136 32.398 32.500 0.056 0.000 0.732 124 K HN 0.180 nan 8.250 nan 0.000 0.451 125 K N 1.248 121.698 120.400 0.082 0.000 2.044 125 K HA -0.094 4.182 4.320 -0.074 0.000 0.204 125 K C 1.921 178.566 176.600 0.076 0.000 1.049 125 K CA 1.119 57.444 56.287 0.063 0.000 0.945 125 K CB 0.228 32.761 32.500 0.055 0.000 0.724 125 K HN 0.093 nan 8.250 nan 0.000 0.440 126 Q N -1.201 118.647 119.800 0.079 0.000 2.436 126 Q HA -0.132 4.164 4.340 -0.074 0.000 0.209 126 Q C 0.544 176.651 176.000 0.178 0.000 0.965 126 Q CA 0.845 56.693 55.803 0.075 0.000 0.910 126 Q CB 0.192 28.928 28.738 -0.004 0.000 0.980 126 Q HN 0.307 nan 8.270 nan 0.000 0.491 127 Y N -0.553 119.774 120.300 0.045 0.000 2.327 127 Y HA 0.386 4.890 4.550 -0.076 0.000 0.133 127 Y C -1.014 174.906 175.900 0.034 0.000 1.844 127 Y CA -0.927 57.201 58.100 0.047 0.000 1.543 127 Y CB 0.620 39.131 38.460 0.085 0.000 1.194 127 Y HN -0.168 nan 8.280 nan 0.000 0.291 128 N N 0.995 119.547 118.700 -0.246 0.000 2.324 128 N HA 0.133 4.829 4.740 -0.074 0.000 0.285 128 N C -0.271 175.111 175.510 -0.213 0.000 1.076 128 N CA 0.185 53.083 53.050 -0.252 0.000 0.864 128 N CB 1.960 40.242 38.487 -0.341 0.000 1.632 128 N HN 0.587 nan 8.380 nan 0.000 0.478 129 D N 1.953 122.289 120.400 -0.108 0.000 2.160 129 D HA -0.227 4.369 4.640 -0.074 0.000 0.189 129 D C 0.528 176.765 176.300 -0.105 0.000 1.003 129 D CA 1.919 55.874 54.000 -0.076 0.000 0.846 129 D CB 0.161 40.932 40.800 -0.048 0.000 0.949 129 D HN 0.551 nan 8.370 nan 0.000 0.446 130 D N -0.949 119.375 120.400 -0.126 0.000 2.351 130 D HA -0.079 4.516 4.640 -0.074 0.000 0.216 130 D C 1.473 177.685 176.300 -0.147 0.000 0.968 130 D CA 0.596 54.526 54.000 -0.117 0.000 0.899 130 D CB 0.046 40.784 40.800 -0.104 0.000 0.907 130 D HN 0.317 nan 8.370 nan 0.000 0.514 131 K N -0.098 120.157 120.400 -0.242 0.000 2.353 131 K HA 0.150 4.426 4.320 -0.074 0.000 0.195 131 K C 0.285 176.813 176.600 -0.120 0.000 1.031 131 K CA -0.018 56.122 56.287 -0.245 0.000 1.079 131 K CB 1.585 33.697 32.500 -0.647 0.000 0.857 131 K HN 0.123 nan 8.250 nan 0.000 0.535 132 I N 2.321 122.825 120.570 -0.109 0.000 2.390 132 I HA 0.222 4.347 4.170 -0.074 0.000 0.283 132 I C -0.353 175.711 176.117 -0.088 0.000 1.016 132 I CA -0.942 60.301 61.300 -0.095 0.000 1.151 132 I CB 1.179 39.136 38.000 -0.071 0.000 1.293 132 I HN -0.334 nan 8.210 nan 0.000 0.458 133 K N 6.477 126.824 120.400 -0.089 0.000 2.172 133 K HA 0.613 4.889 4.320 -0.074 0.000 0.276 133 K C -0.040 176.528 176.600 -0.053 0.000 1.013 133 K CA -0.398 55.853 56.287 -0.060 0.000 0.913 133 K CB 1.647 34.118 32.500 -0.049 0.000 1.055 133 K HN 0.626 nan 8.250 nan 0.000 0.461 134 I N -1.824 118.747 120.570 0.002 0.000 3.205 134 I HA 0.772 4.897 4.170 -0.074 0.000 0.310 134 I C 0.467 176.628 176.117 0.073 0.000 1.089 134 I CA -0.825 60.523 61.300 0.079 0.000 1.023 134 I CB 1.797 39.892 38.000 0.158 0.000 1.269 134 I HN 0.494 nan 8.210 nan 0.000 0.512 135 G N 1.118 109.986 108.800 0.113 0.000 3.271 135 G HA2 0.391 4.307 3.960 -0.074 0.000 0.174 135 G HA3 0.391 4.307 3.960 -0.074 0.000 0.174 135 G C -1.059 173.892 174.900 0.086 0.000 1.385 135 G CA -0.559 44.576 45.100 0.058 0.000 0.979 135 G HN 0.728 nan 8.290 nan 0.000 0.610 136 K N -0.095 120.338 120.400 0.055 0.000 2.502 136 K HA 0.396 4.672 4.320 -0.074 0.000 0.254 136 K C -1.522 175.112 176.600 0.057 0.000 0.947 136 K CA -0.764 55.570 56.287 0.077 0.000 0.834 136 K CB 1.423 33.955 32.500 0.054 0.000 1.112 136 K HN 0.220 nan 8.250 nan 0.000 0.427 137 F N 3.614 123.534 119.950 -0.049 0.000 2.571 137 F HA 0.179 4.663 4.527 -0.071 0.000 0.384 137 F C 1.316 177.087 175.800 -0.048 0.000 1.058 137 F CA 1.763 59.688 58.000 -0.124 0.000 1.200 137 F CB 0.533 39.441 39.000 -0.152 0.000 1.077 137 F HN 0.931 nan 8.300 nan 0.000 0.558 138 G N 4.238 112.630 108.800 -0.680 0.000 2.258 138 G HA2 -0.344 3.572 3.960 -0.074 0.000 0.274 138 G HA3 -0.344 3.572 3.960 -0.074 0.000 0.274 138 G C -0.118 174.727 174.900 -0.092 0.000 1.021 138 G CA 0.273 45.147 45.100 -0.377 0.000 0.798 138 G HN 0.750 nan 8.290 nan 0.000 0.507 139 N N -1.018 117.650 118.700 -0.053 0.000 2.370 139 N HA 0.414 5.110 4.740 -0.074 0.000 0.303 139 N C -0.310 175.218 175.510 0.029 0.000 1.103 139 N CA -0.761 52.303 53.050 0.023 0.000 0.848 139 N CB 1.331 39.842 38.487 0.040 0.000 1.235 139 N HN 0.172 nan 8.380 nan 0.000 0.496 140 Y N 1.776 122.071 120.300 -0.009 0.000 2.712 140 Y HA 0.053 4.562 4.550 -0.070 0.000 0.333 140 Y C -0.439 175.461 175.900 -0.000 0.000 1.225 140 Y CA 0.685 58.781 58.100 -0.006 0.000 1.499 140 Y CB 0.359 38.818 38.460 -0.001 0.000 1.288 140 Y HN 0.390 nan 8.280 nan 0.000 0.575 141 M N 5.068 124.038 119.600 -1.050 0.000 2.572 141 M HA 0.253 4.689 4.480 -0.074 0.000 0.299 141 M C -1.381 174.435 176.300 -0.806 0.000 1.205 141 M CA -0.749 54.135 55.300 -0.694 0.000 0.876 141 M CB 2.338 34.758 32.600 -0.299 0.000 1.728 141 M HN 0.723 nan 8.290 nan 0.000 0.458 142 N N 2.143 120.626 118.700 -0.362 0.000 2.483 142 N HA 0.600 5.296 4.740 -0.074 0.000 0.267 142 N C -1.850 173.613 175.510 -0.077 0.000 0.998 142 N CA -0.363 52.591 53.050 -0.160 0.000 0.918 142 N CB 1.012 39.493 38.487 -0.010 0.000 1.215 142 N HN 0.563 nan 8.380 nan 0.000 0.500 143 I N 2.128 122.672 120.570 -0.043 0.000 2.437 143 I HA 0.256 4.382 4.170 -0.074 0.000 0.279 143 I C -0.719 175.412 176.117 0.023 0.000 1.028 143 I CA -0.899 60.401 61.300 -0.002 0.000 1.142 143 I CB 1.249 39.271 38.000 0.036 0.000 1.266 143 I HN 0.345 nan 8.210 nan 0.000 0.461 144 D N 6.341 126.750 120.400 0.015 0.000 2.339 144 D HA 0.208 4.804 4.640 -0.074 0.000 0.256 144 D C -0.296 176.019 176.300 0.025 0.000 1.214 144 D CA 0.211 54.223 54.000 0.020 0.000 0.877 144 D CB 2.111 42.919 40.800 0.013 0.000 1.111 144 D HN 0.080 nan 8.370 nan 0.000 0.478 145 V N 3.195 123.132 119.914 0.038 0.000 2.376 145 V HA 0.144 4.220 4.120 -0.074 0.000 0.287 145 V C 0.296 176.411 176.094 0.034 0.000 1.015 145 V CA -0.651 61.676 62.300 0.045 0.000 0.834 145 V CB 1.855 33.733 31.823 0.092 0.000 1.001 145 V HN 0.443 nan 8.190 nan 0.000 0.428 146 T N 5.324 119.891 114.554 0.021 0.000 2.776 146 T HA 0.179 4.485 4.350 -0.074 0.000 0.292 146 T C 0.363 175.075 174.700 0.020 0.000 0.921 146 T CA 0.005 62.114 62.100 0.016 0.000 1.038 146 T CB -0.485 68.386 68.868 0.006 0.000 0.910 146 T HN 0.545 nan 8.240 nan 0.000 0.536 147 N N 3.242 121.956 118.700 0.023 0.000 2.520 147 N HA 0.084 4.780 4.740 -0.074 0.000 0.273 147 N C -0.598 174.918 175.510 0.011 0.000 1.155 147 N CA -0.194 52.870 53.050 0.023 0.000 0.967 147 N CB 1.125 39.627 38.487 0.025 0.000 1.092 147 N HN 0.540 nan 8.380 nan 0.000 0.457 148 D N 1.255 121.656 120.400 0.003 0.000 2.472 148 D HA 0.430 5.026 4.640 -0.074 0.000 0.234 148 D C 0.798 177.079 176.300 -0.031 0.000 1.088 148 D CA -0.115 53.880 54.000 -0.008 0.000 0.882 148 D CB 0.029 40.832 40.800 0.005 0.000 1.037 148 D HN 0.762 nan 8.370 nan 0.000 0.520 149 G N 4.165 112.953 108.800 -0.020 0.000 3.131 149 G HA2 -0.151 3.765 3.960 -0.074 0.000 0.198 149 G HA3 -0.151 3.765 3.960 -0.074 0.000 0.198 149 G C -1.716 173.183 174.900 -0.001 0.000 1.435 149 G CA -0.154 44.933 45.100 -0.022 0.000 1.016 149 G HN 0.606 nan 8.290 nan 0.000 0.499 150 P HA 0.739 nan 4.420 nan 0.000 0.278 150 P C -1.115 176.200 177.300 0.025 0.000 1.266 150 P CA -0.436 62.669 63.100 0.008 0.000 0.807 150 P CB 2.061 33.770 31.700 0.015 0.000 1.094 151 V N 0.660 120.586 119.914 0.021 0.000 2.380 151 V HA 0.263 4.339 4.120 -0.074 0.000 0.286 151 V C -0.222 175.900 176.094 0.048 0.000 1.015 151 V CA -0.303 62.032 62.300 0.058 0.000 0.834 151 V CB 1.493 33.348 31.823 0.052 0.000 1.009 151 V HN 0.650 nan 8.190 nan 0.000 0.428 152 T N 6.480 121.068 114.554 0.057 0.000 2.788 152 T HA 0.552 4.858 4.350 -0.074 0.000 0.296 152 T C -0.248 174.490 174.700 0.063 0.000 1.009 152 T CA -0.293 61.845 62.100 0.063 0.000 0.949 152 T CB 0.710 69.611 68.868 0.054 0.000 0.946 152 T HN 0.244 nan 8.240 nan 0.000 0.453 153 I N 3.629 124.241 120.570 0.069 0.000 2.353 153 I HA 0.335 4.461 4.170 -0.074 0.000 0.293 153 I C -0.428 175.768 176.117 0.132 0.000 0.992 153 I CA -1.162 60.175 61.300 0.063 0.000 1.268 153 I CB 1.021 39.033 38.000 0.019 0.000 1.387 153 I HN 0.644 nan 8.210 nan 0.000 0.478 154 Y N 7.282 127.584 120.300 0.003 0.000 2.328 154 Y HA 0.625 5.108 4.550 -0.113 0.000 0.333 154 Y C -0.722 175.191 175.900 0.021 0.000 0.958 154 Y CA -0.639 57.469 58.100 0.013 0.000 1.167 154 Y CB 1.070 39.527 38.460 -0.006 0.000 1.151 154 Y HN 0.410 nan 8.280 nan 0.000 0.470 155 I N 5.488 125.702 120.570 -0.593 0.000 2.603 155 I HA 0.358 4.483 4.170 -0.074 0.000 0.300 155 I C -1.084 174.601 176.117 -0.720 0.000 1.017 155 I CA -0.865 60.150 61.300 -0.474 0.000 1.098 155 I CB 1.968 39.899 38.000 -0.114 0.000 1.279 155 I HN 0.502 nan 8.210 nan 0.000 0.437 156 D N 3.098 123.240 120.400 -0.429 0.000 2.476 156 D HA 0.119 4.714 4.640 -0.074 0.000 0.251 156 D C 0.862 177.062 176.300 -0.166 0.000 1.291 156 D CA -0.364 53.481 54.000 -0.258 0.000 0.939 156 D CB 1.716 42.464 40.800 -0.087 0.000 1.221 156 D HN 0.715 nan 8.370 nan 0.000 0.567 157 T N 0.976 115.409 114.554 -0.202 0.000 2.881 157 T HA -0.177 4.129 4.350 -0.074 0.000 0.270 157 T C 1.380 175.926 174.700 -0.255 0.000 1.068 157 T CA 0.999 62.910 62.100 -0.315 0.000 1.131 157 T CB -0.305 68.389 68.868 -0.291 0.000 0.871 157 T HN 0.408 nan 8.240 nan 0.000 0.479 158 H N 1.519 120.527 119.070 -0.103 0.000 2.567 158 H HA 0.096 4.608 4.556 -0.073 0.000 0.276 158 H C 1.269 176.545 175.328 -0.087 0.000 1.016 158 H CA 0.719 56.705 56.048 -0.102 0.000 1.186 158 H CB -0.198 29.503 29.762 -0.102 0.000 1.351 158 H HN 0.557 nan 8.280 nan 0.000 0.605 159 D N -0.289 120.108 120.400 -0.006 0.000 2.354 159 D HA 0.006 4.601 4.640 -0.074 0.000 0.209 159 D C 1.325 177.578 176.300 -0.078 0.000 1.015 159 D CA 0.169 54.154 54.000 -0.025 0.000 0.867 159 D CB 0.985 41.778 40.800 -0.013 0.000 0.933 159 D HN 0.232 nan 8.370 nan 0.000 0.520 160 I N 1.031 121.502 120.570 -0.165 0.000 3.932 160 I HA 0.178 4.304 4.170 -0.074 0.000 0.256 160 I C 0.834 176.884 176.117 -0.112 0.000 1.408 160 I CA -0.402 60.780 61.300 -0.196 0.000 0.882 160 I CB 0.104 37.841 38.000 -0.439 0.000 1.657 160 I HN -0.145 nan 8.210 nan 0.000 0.733 161 N N 0.000 118.641 118.700 -0.098 0.000 1.763 161 N HA 0.000 4.696 4.740 -0.074 0.000 0.220 161 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 161 N CB 0.000 38.472 38.487 -0.026 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667