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 3knp_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD 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 0.000 176.438 176.300 0.230 0.000 1.140 1 M CA 0.000 55.558 55.300 0.430 0.000 0.988 1 M CB 0.000 32.812 32.600 0.354 0.000 1.302 2 R N 0.733 121.297 120.500 0.106 0.000 2.795 2 R HA 1.005 5.344 4.340 -0.001 0.000 0.275 2 R C -1.624 174.651 176.300 -0.042 0.000 0.981 2 R CA -1.029 55.005 56.100 -0.109 0.000 0.917 2 R CB 2.718 32.880 30.300 -0.230 0.000 1.202 2 R HN 1.204 nan 8.270 nan 0.000 0.469 3 V N 2.111 121.966 119.914 -0.098 0.000 2.924 3 V HA 0.418 4.537 4.120 -0.001 0.000 0.300 3 V C -1.527 174.616 176.094 0.081 0.000 1.227 3 V CA -0.633 61.691 62.300 0.041 0.000 0.954 3 V CB 2.538 34.403 31.823 0.070 0.000 1.055 3 V HN 0.464 nan 8.190 nan 0.000 0.429 4 V N 6.389 126.430 119.914 0.211 0.000 2.384 4 V HA 0.596 4.715 4.120 -0.001 0.000 0.287 4 V C -0.137 176.109 176.094 0.253 0.000 1.020 4 V CA -0.511 61.945 62.300 0.259 0.000 0.850 4 V CB 1.654 33.640 31.823 0.271 0.000 0.987 4 V HN 0.655 nan 8.190 nan 0.000 0.436 5 I N 3.814 124.486 120.570 0.169 0.000 2.441 5 I HA 0.567 4.737 4.170 -0.001 0.000 0.295 5 I C -0.126 176.060 176.117 0.114 0.000 0.994 5 I CA -0.721 60.650 61.300 0.119 0.000 1.144 5 I CB 1.238 39.289 38.000 0.084 0.000 1.314 5 I HN 0.842 nan 8.210 nan 0.000 0.445 6 Q N 2.366 122.224 119.800 0.098 0.000 2.323 6 Q HA 0.512 4.851 4.340 -0.001 0.000 0.271 6 Q C -0.414 175.611 176.000 0.042 0.000 1.048 6 Q CA -0.805 55.047 55.803 0.082 0.000 0.792 6 Q CB 2.956 31.776 28.738 0.136 0.000 1.280 6 Q HN 0.678 nan 8.270 nan 0.000 0.441 7 R N 1.276 121.777 120.500 0.002 0.000 2.594 7 R HA 0.479 4.819 4.340 -0.001 0.000 0.272 7 R C -0.395 175.926 176.300 0.036 0.000 1.074 7 R CA -0.135 55.960 56.100 -0.009 0.000 1.105 7 R CB 0.609 30.825 30.300 -0.139 0.000 1.008 7 R HN 0.506 nan 8.270 nan 0.000 0.472 8 V N -0.379 119.579 119.914 0.073 0.000 3.165 8 V HA 0.523 4.643 4.120 -0.001 0.000 0.309 8 V C -0.558 175.541 176.094 0.009 0.000 1.267 8 V CA -0.789 61.530 62.300 0.033 0.000 1.067 8 V CB 2.441 34.272 31.823 0.013 0.000 1.082 8 V HN 0.890 nan 8.190 nan 0.000 0.451 9 K N 0.098 120.487 120.400 -0.019 0.000 2.553 9 K HA 0.598 4.917 4.320 -0.001 0.000 0.205 9 K C 0.166 176.736 176.600 -0.050 0.000 1.168 9 K CA 0.464 56.723 56.287 -0.047 0.000 1.043 9 K CB 1.454 33.942 32.500 -0.021 0.000 0.967 9 K HN 1.512 nan 8.250 nan 0.000 0.585 10 G N 0.806 109.583 108.800 -0.039 0.000 2.368 10 G HA2 0.445 4.404 3.960 -0.001 0.000 0.301 10 G HA3 0.445 4.404 3.960 -0.001 0.000 0.301 10 G C -1.981 172.907 174.900 -0.020 0.000 1.640 10 G CA -0.433 44.648 45.100 -0.033 0.000 0.941 10 G HN 0.111 nan 8.290 nan 0.000 0.695 11 A N 0.094 122.901 122.820 -0.022 0.000 2.465 11 A HA 0.725 5.045 4.320 -0.001 0.000 0.292 11 A C -0.773 176.800 177.584 -0.018 0.000 1.041 11 A CA -0.411 51.615 52.037 -0.018 0.000 0.718 11 A CB 1.455 20.437 19.000 -0.030 0.000 1.266 11 A HN 1.842 nan 8.150 nan 0.000 0.403 12 I N 3.755 124.318 120.570 -0.011 0.000 2.412 12 I HA 0.307 4.476 4.170 -0.001 0.000 0.279 12 I C 0.076 176.185 176.117 -0.012 0.000 1.063 12 I CA -0.381 60.913 61.300 -0.009 0.000 1.193 12 I CB 0.341 38.339 38.000 -0.003 0.000 1.370 12 I HN 0.744 nan 8.210 nan 0.000 0.479 13 L N 5.163 126.374 121.223 -0.020 0.000 2.313 13 L HA 0.427 4.766 4.340 -0.001 0.000 0.282 13 L C 0.487 177.345 176.870 -0.020 0.000 1.092 13 L CA 0.504 55.327 54.840 -0.028 0.000 0.831 13 L CB 0.739 42.776 42.059 -0.036 0.000 1.159 13 L HN 0.701 nan 8.230 nan 0.000 0.442 14 S N 3.757 119.442 115.700 -0.026 0.000 2.759 14 S HA 0.845 5.314 4.470 -0.001 0.000 0.310 14 S C -0.785 173.806 174.600 -0.015 0.000 1.123 14 S CA -0.607 57.588 58.200 -0.008 0.000 0.959 14 S CB 2.201 65.406 63.200 0.009 0.000 1.172 14 S HN 0.567 nan 8.310 nan 0.000 0.539 15 V N -1.548 118.379 119.914 0.021 0.000 3.000 15 V HA 0.607 4.726 4.120 -0.001 0.000 0.300 15 V C -0.373 175.770 176.094 0.081 0.000 1.251 15 V CA -1.282 61.045 62.300 0.046 0.000 0.972 15 V CB 1.271 33.116 31.823 0.036 0.000 1.065 15 V HN 0.816 nan 8.190 nan 0.000 0.431 28 E N 3.050 123.274 120.200 0.040 0.000 2.222 28 E HA 0.677 5.027 4.350 -0.001 0.000 0.272 28 E C -1.042 175.573 176.600 0.026 0.000 0.982 28 E CA -0.610 55.808 56.400 0.030 0.000 0.842 28 E CB 2.135 31.853 29.700 0.029 0.000 1.144 28 E HN 0.445 nan 8.360 nan 0.000 0.397 29 I N 2.804 123.386 120.570 0.019 0.000 2.428 29 I HA 0.172 4.341 4.170 -0.001 0.000 0.296 29 I C 0.937 177.062 176.117 0.013 0.000 0.985 29 I CA -0.278 61.030 61.300 0.013 0.000 1.260 29 I CB 0.914 38.920 38.000 0.010 0.000 1.389 29 I HN 0.686 nan 8.210 nan 0.000 0.484 30 I N 0.373 120.949 120.570 0.010 0.000 4.453 30 I HA 0.601 4.770 4.170 -0.001 0.000 0.342 30 I C 0.029 176.153 176.117 0.011 0.000 1.341 30 I CA -0.084 61.224 61.300 0.014 0.000 1.217 30 I CB -0.619 37.394 38.000 0.020 0.000 1.545 30 I HN 0.739 nan 8.210 nan 0.000 0.557 31 S N -0.096 115.606 115.700 0.004 0.000 2.580 31 S HA 0.626 5.096 4.470 -0.001 0.000 0.281 31 S C -1.364 173.232 174.600 -0.007 0.000 1.129 31 S CA 0.076 58.276 58.200 -0.000 0.000 0.862 31 S CB 1.955 65.154 63.200 -0.001 0.000 1.090 31 S HN 0.785 nan 8.310 nan 0.000 0.451 32 E N 1.121 121.317 120.200 -0.008 0.000 2.423 32 E HA 0.729 5.079 4.350 -0.001 0.000 0.280 32 E C -1.578 175.013 176.600 -0.014 0.000 1.030 32 E CA -0.816 55.577 56.400 -0.012 0.000 0.812 32 E CB 1.957 31.652 29.700 -0.007 0.000 1.313 32 E HN 1.074 nan 8.360 nan 0.000 0.456 33 I N -0.530 120.028 120.570 -0.020 0.000 2.842 33 I HA 0.594 4.763 4.170 -0.001 0.000 0.297 33 I C -0.685 175.410 176.117 -0.038 0.000 1.380 33 I CA -0.893 60.393 61.300 -0.023 0.000 1.018 33 I CB 1.235 39.220 38.000 -0.026 0.000 1.311 33 I HN 0.647 nan 8.210 nan 0.000 0.439 34 K N 1.445 121.816 120.400 -0.049 0.000 3.730 34 K HA 0.466 4.785 4.320 -0.001 0.000 0.166 34 K C 0.325 176.830 176.600 -0.159 0.000 1.148 34 K CA 0.202 56.442 56.287 -0.079 0.000 1.638 34 K CB -0.044 32.418 32.500 -0.063 0.000 2.264 34 K HN 0.851 nan 8.250 nan 0.000 0.518 35 N N 0.407 118.923 118.700 -0.307 0.000 2.520 35 N HA 0.309 5.048 4.740 -0.001 0.000 0.273 35 N C 0.353 175.401 175.510 -0.769 0.000 1.155 35 N CA 0.582 53.246 53.050 -0.643 0.000 0.967 35 N CB 1.198 39.016 38.487 -1.114 0.000 1.092 35 N HN 0.650 nan 8.380 nan 0.000 0.457 36 G N 0.563 109.119 108.800 -0.405 0.000 2.534 36 G HA2 0.167 4.126 3.960 -0.001 0.000 0.142 36 G HA3 0.167 4.126 3.960 -0.001 0.000 0.142 36 G C -1.755 173.285 174.900 0.233 0.000 1.178 36 G CA -0.651 44.427 45.100 -0.037 0.000 1.037 36 G HN 0.383 nan 8.290 nan 0.000 0.474 37 L N 0.069 121.393 121.223 0.169 0.000 2.350 37 L HA 0.829 5.169 4.340 -0.001 0.000 0.260 37 L C -0.579 176.292 176.870 0.002 0.000 1.015 37 L CA -1.213 53.703 54.840 0.127 0.000 0.821 37 L CB 2.224 44.389 42.059 0.176 0.000 1.370 37 L HN 0.698 nan 8.230 nan 0.000 0.416 38 I N 0.236 120.779 120.570 -0.045 0.000 2.569 38 I HA 0.708 4.877 4.170 -0.001 0.000 0.296 38 I C -1.032 174.945 176.117 -0.233 0.000 1.028 38 I CA -0.509 60.684 61.300 -0.177 0.000 1.082 38 I CB 1.306 39.182 38.000 -0.207 0.000 1.264 38 I HN 0.797 nan 8.210 nan 0.000 0.429 39 C N 6.627 125.708 119.300 -0.364 0.000 2.446 39 C HA 0.625 5.085 4.460 -0.001 0.000 0.329 39 C C -0.762 174.000 174.990 -0.380 0.000 1.166 39 C CA -0.760 58.093 59.018 -0.274 0.000 1.341 39 C CB 0.417 28.088 27.740 -0.115 0.000 1.970 39 C HN 0.778 nan 8.230 nan 0.000 0.452 40 F N 3.783 123.743 119.950 0.017 0.000 2.303 40 F HA 0.501 5.028 4.527 -0.001 0.000 0.368 40 F C 0.132 175.952 175.800 0.034 0.000 1.105 40 F CA -0.540 57.463 58.000 0.006 0.000 1.153 40 F CB 0.564 39.550 39.000 -0.022 0.000 1.362 40 F HN 0.418 nan 8.300 nan 0.000 0.511 41 L N 3.155 124.494 121.223 0.193 0.000 2.309 41 L HA 0.910 5.249 4.340 -0.001 0.000 0.282 41 L C -0.094 176.914 176.870 0.229 0.000 1.036 41 L CA -0.234 54.732 54.840 0.211 0.000 0.806 41 L CB 1.463 43.682 42.059 0.266 0.000 1.220 41 L HN 0.496 nan 8.230 nan 0.000 0.429 42 G N 4.689 113.629 108.800 0.234 0.000 2.470 42 G HA2 0.592 4.552 3.960 -0.001 0.000 0.320 42 G HA3 0.592 4.552 3.960 -0.001 0.000 0.320 42 G C -1.090 174.185 174.900 0.625 0.000 1.245 42 G CA -0.466 44.846 45.100 0.352 0.000 0.935 42 G HN 0.535 nan 8.290 nan 0.000 0.476 43 I N 1.995 122.913 120.570 0.581 0.000 2.342 43 I HA 0.270 4.439 4.170 -0.001 0.000 0.291 43 I C 0.467 176.690 176.117 0.176 0.000 1.010 43 I CA -1.040 60.519 61.300 0.431 0.000 1.308 43 I CB 0.446 38.662 38.000 0.361 0.000 1.400 43 I HN 0.750 nan 8.210 nan 0.000 0.488 44 H N 4.207 123.209 119.070 -0.113 0.000 2.527 44 H HA 0.214 4.769 4.556 -0.001 0.000 0.321 44 H C 1.426 176.574 175.328 -0.301 0.000 1.087 44 H CA -0.508 55.237 56.048 -0.506 0.000 1.337 44 H CB 0.891 30.372 29.762 -0.468 0.000 1.440 44 H HN 0.757 nan 8.280 nan 0.000 0.490 45 K N 3.468 123.824 120.400 -0.073 0.000 2.071 45 K HA -0.217 4.103 4.320 -0.001 0.000 0.217 45 K C 0.081 176.519 176.600 -0.269 0.000 1.054 45 K CA 1.729 57.922 56.287 -0.156 0.000 0.937 45 K CB 0.045 32.500 32.500 -0.076 0.000 0.719 45 K HN 0.644 nan 8.250 nan 0.000 0.454 46 N N 2.041 120.459 118.700 -0.471 0.000 3.131 46 N HA 0.058 4.797 4.740 -0.001 0.000 0.312 46 N C -1.103 174.225 175.510 -0.303 0.000 1.433 46 N CA 0.069 52.905 53.050 -0.356 0.000 1.141 46 N CB 0.532 38.834 38.487 -0.308 0.000 1.431 46 N HN 0.220 nan 8.380 nan 0.000 0.523 47 D N 0.402 120.670 120.400 -0.220 0.000 2.326 47 D HA 0.376 5.015 4.640 -0.001 0.000 0.251 47 D C 0.319 176.633 176.300 0.023 0.000 1.023 47 D CA 0.004 53.991 54.000 -0.022 0.000 0.966 47 D CB 1.819 42.630 40.800 0.017 0.000 1.156 47 D HN 0.219 nan 8.370 nan 0.000 0.494 48 T N -2.368 112.297 114.554 0.185 0.000 2.916 48 T HA 0.160 4.510 4.350 -0.001 0.000 0.292 48 T C 0.952 175.922 174.700 0.451 0.000 1.064 48 T CA -0.908 61.354 62.100 0.270 0.000 1.011 48 T CB 1.227 70.195 68.868 0.167 0.000 1.152 48 T HN 0.557 nan 8.240 nan 0.000 0.510 49 W N 1.407 122.884 121.300 0.294 0.000 2.421 49 W HA -0.130 4.530 4.660 -0.001 0.000 0.270 49 W C 1.240 177.826 176.519 0.111 0.000 1.233 49 W CA 1.404 58.857 57.345 0.180 0.000 1.226 49 W CB 0.027 29.538 29.460 0.084 0.000 1.121 49 W HN 0.841 nan 8.180 nan 0.000 0.579 50 E N 0.575 120.862 120.200 0.144 0.000 2.070 50 E HA -0.247 4.102 4.350 -0.001 0.000 0.197 50 E C 1.556 178.139 176.600 -0.027 0.000 1.004 50 E CA 1.757 58.181 56.400 0.040 0.000 0.805 50 E CB -0.760 28.991 29.700 0.086 0.000 0.744 50 E HN 0.394 nan 8.360 nan 0.000 0.451 51 D N 1.133 121.561 120.400 0.047 0.000 2.087 51 D HA -0.144 4.496 4.640 -0.001 0.000 0.192 51 D C 2.018 178.313 176.300 -0.009 0.000 0.993 51 D CA 1.525 55.573 54.000 0.081 0.000 0.828 51 D CB -0.386 40.527 40.800 0.189 0.000 0.968 51 D HN 0.145 nan 8.370 nan 0.000 0.448 52 A N 1.250 124.002 122.820 -0.113 0.000 2.023 52 A HA -0.221 4.098 4.320 -0.001 0.000 0.223 52 A C 2.436 179.760 177.584 -0.434 0.000 1.180 52 A CA 1.387 53.231 52.037 -0.323 0.000 0.659 52 A CB -0.984 17.546 19.000 -0.784 0.000 0.817 52 A HN 0.272 nan 8.150 nan 0.000 0.466 53 L N -2.815 118.119 121.223 -0.481 0.000 2.217 53 L HA -0.118 4.221 4.340 -0.001 0.000 0.211 53 L C 2.519 179.285 176.870 -0.173 0.000 1.107 53 L CA 1.223 55.830 54.840 -0.388 0.000 0.783 53 L CB -0.615 41.235 42.059 -0.348 0.000 0.919 53 L HN 0.514 nan 8.230 nan 0.000 0.442 54 Y N 0.967 121.161 120.300 -0.177 0.000 2.293 54 Y HA -0.206 4.343 4.550 -0.001 0.000 0.291 54 Y C 2.505 178.345 175.900 -0.100 0.000 1.137 54 Y CA 0.900 58.937 58.100 -0.105 0.000 1.202 54 Y CB -0.242 38.185 38.460 -0.056 0.000 0.990 54 Y HN -0.097 nan 8.280 nan 0.000 0.537 55 I N -0.824 119.841 120.570 0.158 0.000 2.036 55 I HA -0.346 3.823 4.170 -0.001 0.000 0.231 55 I C 2.528 178.657 176.117 0.019 0.000 1.044 55 I CA 1.459 62.825 61.300 0.111 0.000 1.315 55 I CB -1.727 36.324 38.000 0.084 0.000 1.051 55 I HN 0.251 nan 8.210 nan 0.000 0.391 56 I N 0.031 120.449 120.570 -0.254 0.000 2.143 56 I HA -0.332 3.838 4.170 -0.001 0.000 0.245 56 I C 2.669 178.658 176.117 -0.214 0.000 1.068 56 I CA 2.046 63.034 61.300 -0.519 0.000 1.326 56 I CB -1.825 35.577 38.000 -0.996 0.000 1.028 56 I HN 0.365 nan 8.210 nan 0.000 0.412 57 R N 0.428 120.818 120.500 -0.184 0.000 2.112 57 R HA -0.235 4.104 4.340 -0.001 0.000 0.242 57 R C 2.483 178.740 176.300 -0.072 0.000 1.137 57 R CA 1.966 57.980 56.100 -0.144 0.000 0.944 57 R CB -0.250 29.921 30.300 -0.216 0.000 0.857 57 R HN 0.477 nan 8.270 nan 0.000 0.435 58 K N -0.236 120.154 120.400 -0.017 0.000 2.076 58 K HA -0.043 4.276 4.320 -0.001 0.000 0.204 58 K C 2.106 178.756 176.600 0.084 0.000 1.051 58 K CA 0.770 57.085 56.287 0.047 0.000 0.949 58 K CB -0.826 31.752 32.500 0.130 0.000 0.726 58 K HN 0.242 nan 8.250 nan 0.000 0.443 59 C N 1.276 120.645 119.300 0.115 0.000 2.409 59 C HA -0.032 4.427 4.460 -0.001 0.000 0.305 59 C C 2.309 177.394 174.990 0.157 0.000 1.488 59 C CA 0.672 59.795 59.018 0.174 0.000 1.765 59 C CB -1.489 26.444 27.740 0.321 0.000 1.649 59 C HN 0.295 nan 8.230 nan 0.000 0.581 60 L N -1.359 119.917 121.223 0.088 0.000 3.031 60 L HA 0.227 4.566 4.340 -0.001 0.000 0.167 60 L C 1.538 178.439 176.870 0.051 0.000 1.203 60 L CA 0.245 55.101 54.840 0.027 0.000 0.857 60 L CB -0.834 41.201 42.059 -0.039 0.000 1.368 60 L HN -0.139 nan 8.230 nan 0.000 0.534 61 N N 0.987 119.708 118.700 0.035 0.000 2.635 61 N HA 0.001 4.740 4.740 -0.001 0.000 0.191 61 N C 0.141 175.703 175.510 0.087 0.000 1.155 61 N CA 0.411 53.492 53.050 0.051 0.000 0.927 61 N CB -0.372 38.126 38.487 0.018 0.000 0.976 61 N HN 0.167 nan 8.380 nan 0.000 0.448 62 L N 1.091 122.382 121.223 0.114 0.000 2.477 62 L HA 0.087 4.427 4.340 -0.001 0.000 0.272 62 L C 0.415 177.402 176.870 0.195 0.000 1.157 62 L CA -0.204 54.715 54.840 0.130 0.000 0.889 62 L CB 0.467 42.597 42.059 0.120 0.000 1.158 62 L HN -0.039 nan 8.230 nan 0.000 0.473 63 R N 4.666 125.277 120.500 0.184 0.000 2.288 63 R HA 0.252 4.591 4.340 -0.001 0.000 0.330 63 R C 0.034 176.499 176.300 0.275 0.000 1.069 63 R CA 0.291 56.537 56.100 0.243 0.000 0.941 63 R CB 0.244 30.671 30.300 0.213 0.000 0.998 63 R HN 0.595 nan 8.270 nan 0.000 0.452 64 L N 2.744 124.096 121.223 0.215 0.000 3.429 64 L HA 0.372 4.711 4.340 -0.001 0.000 0.311 64 L C -0.699 175.852 176.870 -0.531 0.000 1.274 64 L CA -0.470 54.289 54.840 -0.135 0.000 1.037 64 L CB 0.401 42.156 42.059 -0.506 0.000 1.433 64 L HN 0.461 nan 8.230 nan 0.000 0.614 65 W N 0.113 121.379 121.300 -0.056 0.000 3.107 65 W HA 0.359 5.018 4.660 -0.001 0.000 0.331 65 W C -0.622 175.820 176.519 -0.130 0.000 1.204 65 W CA -0.828 56.448 57.345 -0.116 0.000 1.184 65 W CB 1.759 31.218 29.460 -0.001 0.000 1.421 65 W HN -0.140 nan 8.180 nan 0.000 0.544 66 N N 1.880 120.624 118.700 0.075 0.000 2.497 66 N HA 0.010 4.750 4.740 -0.001 0.000 0.271 66 N C -0.072 175.467 175.510 0.048 0.000 1.142 66 N CA 0.158 53.212 53.050 0.007 0.000 0.965 66 N CB 0.555 39.013 38.487 -0.048 0.000 1.077 66 N HN 0.270 nan 8.380 nan 0.000 0.462 67 N N 2.466 121.188 118.700 0.037 0.000 2.767 67 N HA 0.037 4.777 4.740 -0.001 0.000 0.238 67 N C -0.380 175.140 175.510 0.018 0.000 1.083 67 N CA -0.084 52.982 53.050 0.027 0.000 0.964 67 N CB 0.228 38.734 38.487 0.031 0.000 1.252 67 N HN 0.632 nan 8.380 nan 0.000 0.512 68 D N 1.984 122.392 120.400 0.013 0.000 4.438 68 D HA -0.376 4.263 4.640 -0.001 0.000 0.158 68 D C 0.685 176.990 176.300 0.008 0.000 0.686 68 D CA 2.261 56.267 54.000 0.009 0.000 1.183 68 D CB -1.007 39.798 40.800 0.009 0.000 0.623 68 D HN 0.556 nan 8.370 nan 0.000 0.521 69 N N 0.357 119.064 118.700 0.012 0.000 2.278 69 N HA 0.049 4.788 4.740 -0.001 0.000 0.181 69 N C -0.395 175.126 175.510 0.020 0.000 1.023 69 N CA 1.013 54.071 53.050 0.014 0.000 0.862 69 N CB 0.120 38.617 38.487 0.018 0.000 1.003 69 N HN 0.321 nan 8.380 nan 0.000 0.431 70 K N 1.212 121.630 120.400 0.029 0.000 2.453 70 K HA 0.006 4.325 4.320 -0.001 0.000 0.280 70 K C -0.310 176.314 176.600 0.041 0.000 1.045 70 K CA 0.260 56.576 56.287 0.048 0.000 1.059 70 K CB 0.121 32.654 32.500 0.055 0.000 0.901 70 K HN 0.346 nan 8.250 nan 0.000 0.475 71 T N 0.215 114.807 114.554 0.064 0.000 2.817 71 T HA 0.187 4.536 4.350 -0.001 0.000 0.293 71 T C -0.422 174.377 174.700 0.165 0.000 0.964 71 T CA -0.739 61.355 62.100 -0.009 0.000 1.085 71 T CB -0.006 68.896 68.868 0.058 0.000 0.921 71 T HN 0.720 nan 8.240 nan 0.000 0.502 72 W N 1.539 122.863 121.300 0.040 0.000 5.447 72 W HA -0.106 4.553 4.660 -0.001 0.000 0.421 72 W C 0.192 176.745 176.519 0.056 0.000 1.665 72 W CA 0.660 58.026 57.345 0.034 0.000 0.941 72 W CB -2.177 27.286 29.460 0.005 0.000 2.889 72 W HN 0.921 nan 8.180 nan 0.000 1.320 73 D N -0.322 120.191 120.400 0.189 0.000 2.510 73 D HA 0.082 4.721 4.640 -0.001 0.000 0.234 73 D C 0.459 176.843 176.300 0.140 0.000 1.178 73 D CA 0.575 54.664 54.000 0.149 0.000 0.816 73 D CB 0.454 41.317 40.800 0.104 0.000 1.143 73 D HN -0.143 nan 8.370 nan 0.000 0.526 74 K N 0.861 121.374 120.400 0.189 0.000 2.427 74 K HA 0.376 4.696 4.320 -0.001 0.000 0.252 74 K C -0.763 176.037 176.600 0.334 0.000 0.931 74 K CA -0.734 55.662 56.287 0.183 0.000 0.793 74 K CB 1.799 34.365 32.500 0.109 0.000 1.211 74 K HN 0.133 nan 8.250 nan 0.000 0.426 75 N N -0.988 117.855 118.700 0.238 0.000 2.485 75 N HA 0.172 4.911 4.740 -0.001 0.000 0.280 75 N C 0.899 176.466 175.510 0.096 0.000 1.205 75 N CA -0.864 52.393 53.050 0.346 0.000 0.959 75 N CB 0.639 39.257 38.487 0.219 0.000 1.206 75 N HN 0.122 nan 8.380 nan 0.000 0.545 76 V N 0.218 120.237 119.914 0.175 0.000 2.370 76 V HA -0.306 3.814 4.120 -0.001 0.000 0.252 76 V C 1.790 177.766 176.094 -0.197 0.000 1.068 76 V CA 1.979 64.177 62.300 -0.170 0.000 1.061 76 V CB -0.687 31.197 31.823 0.102 0.000 0.656 76 V HN 0.695 nan 8.190 nan 0.000 0.455 77 K N -0.321 119.994 120.400 -0.141 0.000 2.025 77 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 77 K C 1.733 178.357 176.600 0.041 0.000 1.049 77 K CA 1.630 57.910 56.287 -0.012 0.000 0.933 77 K CB -0.534 31.994 32.500 0.046 0.000 0.714 77 K HN 0.548 nan 8.250 nan 0.000 0.438 78 D N 0.813 121.184 120.400 -0.049 0.000 2.384 78 D HA -0.110 4.529 4.640 -0.001 0.000 0.222 78 D C 1.212 177.371 176.300 -0.235 0.000 0.976 78 D CA 0.708 54.653 54.000 -0.092 0.000 0.915 78 D CB 0.186 40.956 40.800 -0.051 0.000 0.896 78 D HN 0.072 nan 8.370 nan 0.000 0.523 79 L N -0.275 120.682 121.223 -0.443 0.000 2.808 79 L HA 0.163 4.503 4.340 -0.001 0.000 0.246 79 L C 0.206 176.610 176.870 -0.777 0.000 1.153 79 L CA 0.295 54.648 54.840 -0.812 0.000 0.956 79 L CB -0.614 40.517 42.059 -1.547 0.000 1.270 79 L HN 0.033 nan 8.230 nan 0.000 0.528 80 N N -2.352 116.150 118.700 -0.330 0.000 2.900 80 N HA -0.256 4.483 4.740 -0.001 0.000 0.240 80 N C -0.121 175.420 175.510 0.052 0.000 0.953 80 N CA 0.479 53.470 53.050 -0.098 0.000 0.950 80 N CB -0.918 37.492 38.487 -0.130 0.000 1.102 80 N HN 0.153 nan 8.380 nan 0.000 0.593 81 Y N 1.561 121.850 120.300 -0.018 0.000 2.142 81 Y HA 0.132 4.681 4.550 -0.001 0.000 0.367 81 Y C 1.363 177.308 175.900 0.076 0.000 1.278 81 Y CA -0.135 57.937 58.100 -0.047 0.000 1.724 81 Y CB 0.264 38.592 38.460 -0.220 0.000 1.476 81 Y HN 0.086 nan 8.280 nan 0.000 0.685 82 E N -0.334 120.001 120.200 0.224 0.000 2.339 82 E HA 0.696 5.045 4.350 -0.001 0.000 0.262 82 E C -1.607 175.032 176.600 0.065 0.000 0.934 82 E CA -0.860 55.630 56.400 0.149 0.000 0.802 82 E CB 1.664 31.422 29.700 0.097 0.000 1.275 82 E HN 0.167 nan 8.360 nan 0.000 0.427 83 L N 0.589 121.828 121.223 0.026 0.000 2.283 83 L HA 0.625 4.964 4.340 -0.001 0.000 0.259 83 L C -1.547 175.276 176.870 -0.078 0.000 1.027 83 L CA -0.942 53.874 54.840 -0.040 0.000 0.828 83 L CB 1.761 43.763 42.059 -0.095 0.000 1.380 83 L HN 0.480 nan 8.230 nan 0.000 0.425 84 L N 1.206 122.351 121.223 -0.129 0.000 2.476 84 L HA 0.729 5.068 4.340 -0.001 0.000 0.269 84 L C -1.390 175.348 176.870 -0.220 0.000 0.965 84 L CA -0.198 54.553 54.840 -0.148 0.000 0.845 84 L CB 1.919 43.899 42.059 -0.131 0.000 1.259 84 L HN 0.278 nan 8.230 nan 0.000 0.403 85 I N 5.165 125.614 120.570 -0.202 0.000 2.382 85 I HA 0.599 4.768 4.170 -0.001 0.000 0.285 85 I C -0.209 175.889 176.117 -0.032 0.000 1.007 85 I CA -0.776 60.410 61.300 -0.190 0.000 1.142 85 I CB 1.277 39.101 38.000 -0.294 0.000 1.289 85 I HN 0.463 nan 8.210 nan 0.000 0.453 86 V N 3.224 123.058 119.914 -0.133 0.000 2.435 86 V HA 0.505 4.624 4.120 -0.001 0.000 0.290 86 V C 0.620 176.697 176.094 -0.028 0.000 1.030 86 V CA -0.591 61.657 62.300 -0.086 0.000 0.881 86 V CB 1.808 33.521 31.823 -0.182 0.000 0.983 86 V HN 0.858 nan 8.190 nan 0.000 0.445 87 S N 3.018 118.639 115.700 -0.132 0.000 2.505 87 S HA 0.344 4.813 4.470 -0.001 0.000 0.276 87 S C -0.291 174.262 174.600 -0.078 0.000 1.274 87 S CA -0.165 57.944 58.200 -0.153 0.000 1.053 87 S CB 0.486 63.437 63.200 -0.416 0.000 0.919 87 S HN 0.771 nan 8.310 nan 0.000 0.490 88 Q N 4.471 124.287 119.800 0.027 0.000 2.695 88 Q HA 0.321 4.661 4.340 -0.001 0.000 0.246 88 Q C -0.102 175.879 176.000 -0.032 0.000 0.961 88 Q CA -0.525 55.244 55.803 -0.056 0.000 0.708 88 Q CB 0.208 28.964 28.738 0.031 0.000 1.282 88 Q HN 0.793 nan 8.270 nan 0.000 0.482 89 F N 0.452 120.373 119.950 -0.049 0.000 2.748 89 F HA 0.126 4.652 4.527 -0.001 0.000 0.299 89 F C 1.524 177.314 175.800 -0.017 0.000 1.154 89 F CA 0.913 58.930 58.000 0.029 0.000 1.446 89 F CB -0.487 38.474 39.000 -0.066 0.000 1.112 89 F HN 0.415 nan 8.300 nan 0.000 0.584 90 T N -1.257 112.916 114.554 -0.635 0.000 3.007 90 T HA -0.066 4.283 4.350 -0.001 0.000 0.270 90 T C 1.735 176.459 174.700 0.040 0.000 1.107 90 T CA 1.042 62.951 62.100 -0.318 0.000 1.118 90 T CB -0.895 67.749 68.868 -0.372 0.000 0.889 90 T HN 0.531 nan 8.240 nan 0.000 0.506 91 L N -0.827 120.335 121.223 -0.102 0.000 2.353 91 L HA 0.093 4.433 4.340 -0.001 0.000 0.220 91 L C 1.112 177.791 176.870 -0.319 0.000 1.133 91 L CA 0.917 55.614 54.840 -0.239 0.000 0.798 91 L CB -0.471 41.371 42.059 -0.360 0.000 0.922 91 L HN 0.272 nan 8.230 nan 0.000 0.445 92 F N -0.214 119.854 119.950 0.197 0.000 2.730 92 F HA 0.274 4.800 4.527 -0.001 0.000 0.295 92 F C 1.473 177.440 175.800 0.278 0.000 1.143 92 F CA -0.771 57.346 58.000 0.195 0.000 1.367 92 F CB -0.228 38.882 39.000 0.182 0.000 0.970 92 F HN -0.160 nan 8.300 nan 0.000 0.514 93 G N 1.045 110.059 108.800 0.355 0.000 2.358 93 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.273 93 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.273 93 G C -0.097 174.743 174.900 -0.100 0.000 1.215 93 G CA -0.438 44.632 45.100 -0.051 0.000 0.910 93 G HN 0.174 nan 8.290 nan 0.000 0.467 94 N N 1.859 120.450 118.700 -0.182 0.000 2.401 94 N HA 0.042 4.781 4.740 -0.001 0.000 0.255 94 N C 1.394 176.833 175.510 -0.117 0.000 1.110 94 N CA 0.082 53.074 53.050 -0.097 0.000 0.949 94 N CB 0.972 39.416 38.487 -0.073 0.000 1.110 94 N HN 0.501 nan 8.380 nan 0.000 0.490 95 T N 0.551 115.055 114.554 -0.083 0.000 3.107 95 T HA 0.103 4.452 4.350 -0.001 0.000 0.249 95 T C 1.347 176.010 174.700 -0.062 0.000 1.096 95 T CA 0.328 62.382 62.100 -0.077 0.000 1.012 95 T CB 0.298 69.124 68.868 -0.071 0.000 0.977 95 T HN 0.414 nan 8.240 nan 0.000 0.527 96 K N 2.232 122.600 120.400 -0.054 0.000 2.062 96 K HA 0.005 4.324 4.320 -0.001 0.000 0.205 96 K C 1.945 178.519 176.600 -0.044 0.000 1.051 96 K CA 1.008 57.270 56.287 -0.043 0.000 0.941 96 K CB -0.121 32.359 32.500 -0.034 0.000 0.719 96 K HN 0.500 nan 8.250 nan 0.000 0.440 97 K N 0.651 121.020 120.400 -0.053 0.000 2.546 97 K HA 0.207 4.526 4.320 -0.001 0.000 0.198 97 K C 0.535 177.106 176.600 -0.049 0.000 1.028 97 K CA 0.249 56.505 56.287 -0.051 0.000 1.150 97 K CB 0.488 32.951 32.500 -0.061 0.000 0.876 97 K HN 0.203 nan 8.250 nan 0.000 0.508 98 G N 0.983 109.755 108.800 -0.048 0.000 2.291 98 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.249 98 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.249 98 G C -0.886 173.986 174.900 -0.047 0.000 1.340 98 G CA -0.570 44.504 45.100 -0.043 0.000 1.017 98 G HN 0.073 nan 8.290 nan 0.000 0.470 99 N N -0.053 118.622 118.700 -0.042 0.000 2.227 99 N HA 0.092 4.831 4.740 -0.001 0.000 0.196 99 N C 0.500 175.983 175.510 -0.046 0.000 1.142 99 N CA 0.242 53.267 53.050 -0.042 0.000 0.887 99 N CB 0.748 39.216 38.487 -0.031 0.000 1.022 99 N HN 0.464 nan 8.380 nan 0.000 0.500 100 K N 3.477 123.849 120.400 -0.047 0.000 2.231 100 K HA 0.180 4.499 4.320 -0.001 0.000 0.275 100 K C -2.174 174.366 176.600 -0.100 0.000 1.105 100 K CA -1.524 54.735 56.287 -0.046 0.000 0.931 100 K CB 0.633 33.120 32.500 -0.022 0.000 1.296 100 K HN -0.022 nan 8.250 nan 0.000 0.446 101 P HA -0.101 nan 4.420 nan 0.000 0.269 101 P C -0.898 176.123 177.300 -0.467 0.000 1.200 101 P CA 0.293 63.198 63.100 -0.326 0.000 0.779 101 P CB 0.602 32.073 31.700 -0.382 0.000 0.841 102 D N 0.139 120.227 120.400 -0.520 0.000 2.646 102 D HA 0.435 5.074 4.640 -0.001 0.000 0.245 102 D C -0.871 175.202 176.300 -0.379 0.000 1.099 102 D CA -0.408 53.404 54.000 -0.312 0.000 0.849 102 D CB 0.626 41.375 40.800 -0.085 0.000 1.448 102 D HN 0.126 nan 8.370 nan 0.000 0.489 103 F N 1.634 121.735 119.950 0.251 0.000 2.928 103 F HA 0.249 4.775 4.527 -0.002 0.000 0.337 103 F C 1.014 176.868 175.800 0.090 0.000 1.259 103 F CA -0.362 57.758 58.000 0.200 0.000 1.267 103 F CB 0.116 39.248 39.000 0.220 0.000 0.986 103 F HN 0.473 nan 8.300 nan 0.000 0.507 104 H N -0.466 118.689 119.070 0.141 0.000 2.524 104 H HA 0.076 4.632 4.556 -0.001 0.000 0.282 104 H C 1.405 176.758 175.328 0.042 0.000 1.016 104 H CA 0.959 57.054 56.048 0.077 0.000 1.270 104 H CB 0.121 29.908 29.762 0.042 0.000 1.394 104 H HN 0.160 nan 8.280 nan 0.000 0.568 105 L N 0.143 121.433 121.223 0.111 0.000 2.688 105 L HA 0.322 4.661 4.340 -0.001 0.000 0.234 105 L C 0.581 177.309 176.870 -0.235 0.000 1.192 105 L CA -0.113 54.697 54.840 -0.050 0.000 0.984 105 L CB -0.329 41.591 42.059 -0.232 0.000 1.232 105 L HN 0.090 nan 8.230 nan 0.000 0.465 106 A N 0.293 123.075 122.820 -0.063 0.000 2.267 106 A HA 0.384 4.703 4.320 -0.001 0.000 0.315 106 A C 0.282 177.825 177.584 -0.068 0.000 1.297 106 A CA -0.674 51.328 52.037 -0.057 0.000 0.865 106 A CB 0.260 19.348 19.000 0.146 0.000 1.165 106 A HN 0.205 nan 8.150 nan 0.000 0.513 107 K N 3.854 124.209 120.400 -0.074 0.000 2.466 107 K HA -0.014 4.305 4.320 -0.001 0.000 0.278 107 K C 0.544 177.104 176.600 -0.066 0.000 1.048 107 K CA -0.020 56.222 56.287 -0.074 0.000 1.088 107 K CB 0.538 32.983 32.500 -0.091 0.000 0.884 107 K HN 0.794 nan 8.250 nan 0.000 0.478 108 E N 4.539 124.693 120.200 -0.078 0.000 2.508 108 E HA -0.105 4.244 4.350 -0.001 0.000 0.266 108 E C -1.931 174.652 176.600 -0.028 0.000 1.010 108 E CA -1.077 55.271 56.400 -0.086 0.000 0.955 108 E CB -0.190 29.470 29.700 -0.067 0.000 0.946 108 E HN 0.474 nan 8.360 nan 0.000 0.454 109 P HA -0.276 nan 4.420 nan 0.000 0.221 109 P C 1.039 178.427 177.300 0.147 0.000 1.160 109 P CA 1.821 64.993 63.100 0.120 0.000 0.933 109 P CB 0.085 31.834 31.700 0.082 0.000 0.793 110 N N -0.401 118.340 118.700 0.069 0.000 2.003 110 N HA -0.189 4.550 4.740 -0.001 0.000 0.198 110 N C 1.555 177.092 175.510 0.045 0.000 1.073 110 N CA 1.671 54.747 53.050 0.044 0.000 0.875 110 N CB -1.066 37.436 38.487 0.025 0.000 1.074 110 N HN 0.224 nan 8.380 nan 0.000 0.435 111 E N 0.789 121.011 120.200 0.037 0.000 2.333 111 E HA -0.106 4.244 4.350 -0.001 0.000 0.200 111 E C 1.626 178.293 176.600 0.111 0.000 1.010 111 E CA 1.060 57.491 56.400 0.052 0.000 0.841 111 E CB -0.229 29.470 29.700 -0.002 0.000 0.757 111 E HN 0.438 nan 8.360 nan 0.000 0.508 112 A N 0.395 123.287 122.820 0.119 0.000 1.903 112 A HA 0.003 4.322 4.320 -0.001 0.000 0.213 112 A C 1.963 179.690 177.584 0.238 0.000 1.185 112 A CA 0.641 52.821 52.037 0.238 0.000 0.628 112 A CB -0.541 18.618 19.000 0.264 0.000 0.830 112 A HN 0.251 nan 8.150 nan 0.000 0.446 113 L N 0.370 121.577 121.223 -0.027 0.000 1.924 113 L HA -0.204 4.135 4.340 -0.001 0.000 0.222 113 L C 2.432 179.252 176.870 -0.083 0.000 1.081 113 L CA 2.571 57.150 54.840 -0.434 0.000 0.780 113 L CB -0.985 40.855 42.059 -0.366 0.000 0.891 113 L HN 0.391 nan 8.230 nan 0.000 0.434 114 I N -0.856 119.711 120.570 -0.004 0.000 2.113 114 I HA -0.385 3.784 4.170 -0.001 0.000 0.242 114 I C 2.431 178.632 176.117 0.141 0.000 1.057 114 I CA 2.096 63.424 61.300 0.047 0.000 1.314 114 I CB -1.263 36.769 38.000 0.054 0.000 1.022 114 I HN 0.571 nan 8.210 nan 0.000 0.408 115 F N 0.640 120.643 119.950 0.088 0.000 2.027 115 F HA -0.269 4.257 4.527 -0.001 0.000 0.297 115 F C 2.266 178.222 175.800 0.259 0.000 1.129 115 F CA 2.710 60.829 58.000 0.199 0.000 1.195 115 F CB -1.489 37.639 39.000 0.213 0.000 0.960 115 F HN 0.416 nan 8.300 nan 0.000 0.485 116 Y N 1.839 122.279 120.300 0.232 0.000 2.014 116 Y HA -0.387 4.162 4.550 -0.001 0.000 0.272 116 Y C 2.484 178.430 175.900 0.076 0.000 1.164 116 Y CA 2.384 60.571 58.100 0.146 0.000 1.114 116 Y CB -1.263 37.244 38.460 0.080 0.000 0.961 116 Y HN 0.156 nan 8.280 nan 0.000 0.489 117 N N 0.716 119.355 118.700 -0.101 0.000 2.021 117 N HA -0.243 4.496 4.740 -0.001 0.000 0.198 117 N C 1.756 177.197 175.510 -0.115 0.000 1.041 117 N CA 2.303 55.242 53.050 -0.186 0.000 0.862 117 N CB -0.584 37.860 38.487 -0.071 0.000 1.048 117 N HN 0.493 nan 8.380 nan 0.000 0.427 118 K N 0.688 121.063 120.400 -0.042 0.000 2.113 118 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 118 K C 2.260 178.973 176.600 0.189 0.000 1.047 118 K CA 1.139 57.409 56.287 -0.028 0.000 0.928 118 K CB -0.343 32.054 32.500 -0.171 0.000 0.716 118 K HN 0.077 nan 8.250 nan 0.000 0.446 119 I N 0.842 121.534 120.570 0.204 0.000 2.179 119 I HA -0.235 3.935 4.170 -0.001 0.000 0.242 119 I C 2.634 178.865 176.117 0.190 0.000 1.088 119 I CA 1.082 62.483 61.300 0.167 0.000 1.357 119 I CB -1.041 36.946 38.000 -0.022 0.000 1.051 119 I HN 0.131 nan 8.210 nan 0.000 0.409 120 I N 0.229 120.804 120.570 0.008 0.000 2.142 120 I HA -0.215 3.955 4.170 -0.001 0.000 0.240 120 I C 2.260 178.441 176.117 0.107 0.000 1.078 120 I CA 1.516 62.824 61.300 0.013 0.000 1.343 120 I CB -1.512 36.307 38.000 -0.301 0.000 1.046 120 I HN 0.424 nan 8.210 nan 0.000 0.405 121 D N -0.318 120.105 120.400 0.039 0.000 2.354 121 D HA -0.186 4.453 4.640 -0.001 0.000 0.216 121 D C 2.038 178.393 176.300 0.093 0.000 0.970 121 D CA 1.190 55.219 54.000 0.048 0.000 0.905 121 D CB -0.169 40.634 40.800 0.004 0.000 0.903 121 D HN 0.561 nan 8.370 nan 0.000 0.508 122 E N -0.601 119.690 120.200 0.152 0.000 2.307 122 E HA -0.001 4.348 4.350 -0.001 0.000 0.195 122 E C 1.562 178.222 176.600 0.099 0.000 0.975 122 E CA 0.066 56.558 56.400 0.154 0.000 0.878 122 E CB -0.289 29.600 29.700 0.315 0.000 0.845 122 E HN 0.042 nan 8.360 nan 0.000 0.488 123 F N 1.541 121.511 119.950 0.032 0.000 2.126 123 F HA -0.097 4.430 4.527 -0.001 0.000 0.299 123 F C 1.952 177.787 175.800 0.058 0.000 1.096 123 F CA 1.539 59.550 58.000 0.018 0.000 1.255 123 F CB 0.035 39.026 39.000 -0.013 0.000 0.997 123 F HN -0.001 nan 8.300 nan 0.000 0.479 124 K N 0.019 120.571 120.400 0.253 0.000 1.973 124 K HA -0.229 4.090 4.320 -0.001 0.000 0.212 124 K C 2.084 178.768 176.600 0.139 0.000 1.047 124 K CA 1.544 57.939 56.287 0.179 0.000 0.937 124 K CB -0.430 32.136 32.500 0.111 0.000 0.721 124 K HN 0.068 nan 8.250 nan 0.000 0.440 125 K N 1.318 121.777 120.400 0.098 0.000 2.293 125 K HA -0.227 4.092 4.320 -0.001 0.000 0.204 125 K C 1.692 178.338 176.600 0.075 0.000 1.045 125 K CA 1.501 57.828 56.287 0.068 0.000 0.933 125 K CB 0.098 32.630 32.500 0.054 0.000 0.736 125 K HN 0.246 nan 8.250 nan 0.000 0.463 126 Q N -1.692 118.169 119.800 0.100 0.000 2.360 126 Q HA -0.053 4.286 4.340 -0.001 0.000 0.202 126 Q C 0.307 176.436 176.000 0.215 0.000 0.915 126 Q CA 0.469 56.333 55.803 0.101 0.000 0.943 126 Q CB 0.462 29.216 28.738 0.027 0.000 1.064 126 Q HN 0.367 nan 8.270 nan 0.000 0.511 127 Y N -0.832 119.496 120.300 0.046 0.000 2.975 127 Y HA 0.281 4.830 4.550 -0.001 0.000 0.127 127 Y C -0.764 175.156 175.900 0.033 0.000 0.925 127 Y CA -0.216 57.911 58.100 0.045 0.000 1.894 127 Y CB 0.875 39.380 38.460 0.075 0.000 1.270 127 Y HN -0.203 nan 8.280 nan 0.000 0.235 128 N N 1.591 120.302 118.700 0.019 0.000 2.599 128 N HA 0.115 4.854 4.740 -0.001 0.000 0.283 128 N C -0.727 174.794 175.510 0.019 0.000 1.160 128 N CA 0.037 53.008 53.050 -0.131 0.000 0.869 128 N CB 1.507 39.762 38.487 -0.387 0.000 1.448 128 N HN 0.473 nan 8.380 nan 0.000 0.535 129 D N 1.569 121.974 120.400 0.009 0.000 2.315 129 D HA -0.221 4.418 4.640 -0.001 0.000 0.198 129 D C 0.616 176.932 176.300 0.027 0.000 1.010 129 D CA 1.797 55.811 54.000 0.024 0.000 0.911 129 D CB 0.478 41.281 40.800 0.004 0.000 0.897 129 D HN 0.591 nan 8.370 nan 0.000 0.455 130 D N -1.153 119.256 120.400 0.015 0.000 2.379 130 D HA -0.026 4.613 4.640 -0.001 0.000 0.218 130 D C 1.374 177.702 176.300 0.047 0.000 1.006 130 D CA 0.036 54.048 54.000 0.020 0.000 0.893 130 D CB -0.032 40.768 40.800 0.000 0.000 1.019 130 D HN 0.120 nan 8.370 nan 0.000 0.503 131 K N 1.141 121.590 120.400 0.083 0.000 2.591 131 K HA 0.138 4.457 4.320 -0.001 0.000 0.197 131 K C 0.057 176.762 176.600 0.176 0.000 1.026 131 K CA -0.054 56.335 56.287 0.170 0.000 1.127 131 K CB 0.053 32.748 32.500 0.326 0.000 0.871 131 K HN 0.099 nan 8.250 nan 0.000 0.507 132 I N 1.150 121.784 120.570 0.106 0.000 2.537 132 I HA 0.236 4.405 4.170 -0.001 0.000 0.276 132 I C -0.142 175.975 176.117 0.000 0.000 1.063 132 I CA -1.467 59.859 61.300 0.042 0.000 1.144 132 I CB 1.009 39.048 38.000 0.064 0.000 1.252 132 I HN -0.140 nan 8.210 nan 0.000 0.480 133 K N 3.617 124.006 120.400 -0.019 0.000 2.130 133 K HA 0.808 5.127 4.320 -0.001 0.000 0.268 133 K C -0.044 176.539 176.600 -0.029 0.000 0.983 133 K CA -0.404 55.874 56.287 -0.015 0.000 0.893 133 K CB 1.650 34.144 32.500 -0.009 0.000 1.066 133 K HN 0.608 nan 8.250 nan 0.000 0.450 134 I N -1.896 118.677 120.570 0.006 0.000 3.617 134 I HA 0.963 5.133 4.170 -0.001 0.000 0.283 134 I C 0.093 176.247 176.117 0.061 0.000 1.160 134 I CA -0.680 60.650 61.300 0.050 0.000 1.084 134 I CB 1.044 39.109 38.000 0.109 0.000 1.365 134 I HN 0.613 nan 8.210 nan 0.000 0.494 135 G N -0.511 108.357 108.800 0.115 0.000 2.612 135 G HA2 0.537 4.496 3.960 -0.001 0.000 0.298 135 G HA3 0.537 4.496 3.960 -0.001 0.000 0.298 135 G C -0.964 174.010 174.900 0.123 0.000 1.336 135 G CA -1.088 44.057 45.100 0.074 0.000 0.953 135 G HN 0.919 nan 8.290 nan 0.000 0.482 136 K N 1.551 122.003 120.400 0.086 0.000 2.160 136 K HA 0.001 4.321 4.320 -0.001 0.000 0.263 136 K C 0.245 176.922 176.600 0.129 0.000 1.120 136 K CA -0.091 56.264 56.287 0.115 0.000 1.115 136 K CB -0.088 32.456 32.500 0.073 0.000 0.971 136 K HN 0.416 nan 8.250 nan 0.000 0.400 137 F N 1.553 121.523 119.950 0.033 0.000 2.684 137 F HA -0.110 4.416 4.527 -0.001 0.000 0.334 137 F C 1.545 177.347 175.800 0.003 0.000 1.170 137 F CA 1.563 59.548 58.000 -0.025 0.000 1.376 137 F CB 0.354 39.360 39.000 0.010 0.000 1.056 137 F HN 0.796 nan 8.300 nan 0.000 0.632 138 G N 3.754 112.158 108.800 -0.660 0.000 2.332 138 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.277 138 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.277 138 G C -0.623 174.243 174.900 -0.057 0.000 0.884 138 G CA 0.641 45.559 45.100 -0.303 0.000 1.251 138 G HN 0.856 nan 8.290 nan 0.000 0.462 139 N N -1.622 117.040 118.700 -0.064 0.000 3.049 139 N HA 0.156 4.895 4.740 -0.001 0.000 0.244 139 N C -0.905 174.615 175.510 0.015 0.000 1.203 139 N CA -0.732 52.329 53.050 0.020 0.000 0.945 139 N CB 0.789 39.304 38.487 0.047 0.000 1.616 139 N HN 0.174 nan 8.380 nan 0.000 0.505 140 Y N 2.074 122.363 120.300 -0.019 0.000 2.620 140 Y HA 0.184 4.734 4.550 -0.000 0.000 0.330 140 Y C 0.304 176.197 175.900 -0.011 0.000 1.186 140 Y CA 0.871 58.959 58.100 -0.020 0.000 1.467 140 Y CB 0.360 38.814 38.460 -0.011 0.000 1.262 140 Y HN 0.454 nan 8.280 nan 0.000 0.550 141 M N 3.573 122.665 119.600 -0.847 0.000 2.792 141 M HA 0.344 4.823 4.480 -0.001 0.000 0.290 141 M C -1.154 174.720 176.300 -0.711 0.000 1.155 141 M CA -1.147 53.828 55.300 -0.541 0.000 0.781 141 M CB 2.112 34.534 32.600 -0.296 0.000 1.741 141 M HN 0.676 nan 8.290 nan 0.000 0.473 142 N N 0.123 118.648 118.700 -0.292 0.000 2.752 142 N HA 0.417 5.156 4.740 -0.001 0.000 0.268 142 N C -2.283 173.184 175.510 -0.073 0.000 1.190 142 N CA -0.258 52.703 53.050 -0.150 0.000 0.897 142 N CB 1.268 39.745 38.487 -0.016 0.000 1.515 142 N HN 0.367 nan 8.380 nan 0.000 0.567 143 I N 1.272 121.813 120.570 -0.048 0.000 2.382 143 I HA 0.445 4.614 4.170 -0.001 0.000 0.285 143 I C -0.324 175.799 176.117 0.011 0.000 1.007 143 I CA -0.952 60.340 61.300 -0.013 0.000 1.142 143 I CB 0.676 38.679 38.000 0.005 0.000 1.289 143 I HN 0.519 nan 8.210 nan 0.000 0.453 144 D N 3.653 124.057 120.400 0.007 0.000 2.264 144 D HA 0.621 5.260 4.640 -0.001 0.000 0.250 144 D C -0.385 175.924 176.300 0.014 0.000 1.113 144 D CA 0.141 54.149 54.000 0.013 0.000 0.871 144 D CB 1.803 42.609 40.800 0.009 0.000 1.167 144 D HN 0.393 nan 8.370 nan 0.000 0.447 145 V N 1.690 121.618 119.914 0.023 0.000 2.735 145 V HA 0.453 4.572 4.120 -0.001 0.000 0.310 145 V C -0.039 176.066 176.094 0.018 0.000 1.061 145 V CA -0.856 61.459 62.300 0.024 0.000 0.913 145 V CB 2.297 34.151 31.823 0.051 0.000 1.005 145 V HN 0.570 nan 8.190 nan 0.000 0.428 146 T N 2.626 117.187 114.554 0.011 0.000 3.336 146 T HA 0.249 4.599 4.350 -0.001 0.000 0.384 146 T C 0.165 174.872 174.700 0.012 0.000 1.704 146 T CA -0.443 61.661 62.100 0.008 0.000 1.334 146 T CB -0.605 68.263 68.868 0.000 0.000 1.131 146 T HN 0.525 nan 8.240 nan 0.000 0.684 147 N N 3.527 122.238 118.700 0.018 0.000 2.417 147 N HA -0.033 4.706 4.740 -0.001 0.000 0.272 147 N C -0.314 175.202 175.510 0.011 0.000 1.304 147 N CA 0.362 53.423 53.050 0.020 0.000 0.906 147 N CB 0.534 39.035 38.487 0.023 0.000 1.135 147 N HN 0.561 nan 8.380 nan 0.000 0.483 148 D N 1.799 122.204 120.400 0.009 0.000 2.316 148 D HA 0.419 5.058 4.640 -0.001 0.000 0.245 148 D C 1.061 177.350 176.300 -0.019 0.000 1.171 148 D CA 0.417 54.419 54.000 0.003 0.000 0.856 148 D CB 0.338 41.153 40.800 0.025 0.000 1.090 148 D HN 0.676 nan 8.370 nan 0.000 0.476 149 G N 4.236 113.026 108.800 -0.016 0.000 2.793 149 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.197 149 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.197 149 G C -1.853 173.046 174.900 -0.002 0.000 2.112 149 G CA -0.145 44.941 45.100 -0.023 0.000 1.556 149 G HN 0.668 nan 8.290 nan 0.000 0.534 150 P HA 0.753 nan 4.420 nan 0.000 0.280 150 P C -1.207 176.101 177.300 0.013 0.000 1.272 150 P CA -0.426 62.678 63.100 0.005 0.000 0.819 150 P CB 2.162 33.869 31.700 0.011 0.000 1.122 151 V N 0.470 120.388 119.914 0.008 0.000 2.524 151 V HA 0.334 4.454 4.120 -0.001 0.000 0.297 151 V C -0.338 175.775 176.094 0.032 0.000 1.035 151 V CA -0.344 61.972 62.300 0.028 0.000 0.867 151 V CB 1.674 33.493 31.823 -0.006 0.000 1.004 151 V HN 0.701 nan 8.190 nan 0.000 0.426 152 T N 4.491 119.073 114.554 0.047 0.000 2.824 152 T HA 0.722 5.071 4.350 -0.001 0.000 0.282 152 T C -0.325 174.415 174.700 0.067 0.000 0.993 152 T CA -0.369 61.766 62.100 0.058 0.000 0.967 152 T CB 1.740 70.637 68.868 0.049 0.000 0.960 152 T HN 0.337 nan 8.240 nan 0.000 0.441 153 I N 2.591 123.212 120.570 0.085 0.000 2.693 153 I HA 0.650 4.819 4.170 -0.001 0.000 0.303 153 I C -0.991 175.220 176.117 0.157 0.000 1.025 153 I CA -1.241 60.115 61.300 0.094 0.000 1.086 153 I CB 1.500 39.538 38.000 0.063 0.000 1.268 153 I HN 0.844 nan 8.210 nan 0.000 0.440 154 Y N 3.314 123.618 120.300 0.006 0.000 2.442 154 Y HA 0.818 5.368 4.550 -0.001 0.000 0.344 154 Y C -0.881 175.015 175.900 -0.006 0.000 0.976 154 Y CA -0.838 57.261 58.100 -0.002 0.000 1.040 154 Y CB 1.800 40.245 38.460 -0.025 0.000 1.228 154 Y HN 0.529 nan 8.280 nan 0.000 0.451 155 I N 4.574 124.695 120.570 -0.749 0.000 2.722 155 I HA 0.377 4.546 4.170 -0.001 0.000 0.295 155 I C -1.138 174.485 176.117 -0.823 0.000 1.161 155 I CA -0.901 60.020 61.300 -0.633 0.000 1.032 155 I CB 1.932 39.781 38.000 -0.251 0.000 1.244 155 I HN 0.787 nan 8.210 nan 0.000 0.421 156 D N 1.258 121.301 120.400 -0.595 0.000 2.423 156 D HA 0.522 5.162 4.640 -0.001 0.000 0.235 156 D C 0.121 176.278 176.300 -0.237 0.000 1.011 156 D CA -0.063 53.728 54.000 -0.349 0.000 0.963 156 D CB 2.679 43.374 40.800 -0.176 0.000 1.349 156 D HN 0.740 nan 8.370 nan 0.000 0.508 157 T N -0.880 113.673 114.554 -0.003 0.000 3.313 157 T HA 0.321 4.671 4.350 -0.001 0.000 0.263 157 T C 0.061 174.939 174.700 0.297 0.000 0.983 157 T CA -0.273 61.831 62.100 0.008 0.000 0.963 157 T CB -0.145 68.758 68.868 0.059 0.000 1.141 157 T HN 0.310 nan 8.240 nan 0.000 0.526 158 H N -0.857 118.202 119.070 -0.018 0.000 3.794 158 H HA 0.307 4.862 4.556 -0.001 0.000 0.258 158 H C 0.515 175.857 175.328 0.024 0.000 1.120 158 H CA -0.545 55.534 56.048 0.051 0.000 1.166 158 H CB 0.396 30.243 29.762 0.143 0.000 1.517 158 H HN 0.323 nan 8.280 nan 0.000 0.615 159 D N 0.000 120.444 120.400 0.073 0.000 6.856 159 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 159 D CA 0.000 54.021 54.000 0.035 0.000 0.868 159 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683