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 3koc_1_B 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 0.000 176.388 176.300 0.146 0.000 1.140 1 M CA 0.000 55.470 55.300 0.284 0.000 0.988 1 M CB 0.000 32.775 32.600 0.292 0.000 1.302 2 R N 0.734 121.296 120.500 0.104 0.000 2.668 2 R HA 0.972 5.247 4.340 -0.108 0.000 0.279 2 R C -1.146 175.110 176.300 -0.074 0.000 0.976 2 R CA -1.000 55.022 56.100 -0.130 0.000 0.978 2 R CB 2.402 32.548 30.300 -0.257 0.000 1.133 2 R HN 1.148 nan 8.270 nan 0.000 0.484 3 V N 2.314 122.121 119.914 -0.179 0.000 2.851 3 V HA 0.366 4.421 4.120 -0.108 0.000 0.307 3 V C -1.353 174.739 176.094 -0.004 0.000 1.129 3 V CA -0.683 61.608 62.300 -0.014 0.000 0.932 3 V CB 2.397 34.251 31.823 0.052 0.000 1.024 3 V HN 0.451 nan 8.190 nan 0.000 0.426 4 V N 7.823 127.839 119.914 0.170 0.000 2.370 4 V HA 0.554 4.609 4.120 -0.108 0.000 0.283 4 V C -0.129 176.117 176.094 0.254 0.000 1.023 4 V CA -0.333 62.108 62.300 0.235 0.000 0.857 4 V CB 1.542 33.509 31.823 0.240 0.000 0.985 4 V HN 0.694 nan 8.190 nan 0.000 0.443 5 I N 5.293 125.964 120.570 0.168 0.000 2.362 5 I HA 0.496 4.601 4.170 -0.108 0.000 0.289 5 I C -0.194 175.992 176.117 0.115 0.000 0.994 5 I CA -0.342 61.033 61.300 0.126 0.000 1.158 5 I CB 1.640 39.686 38.000 0.076 0.000 1.315 5 I HN 0.564 nan 8.210 nan 0.000 0.451 6 Q N 5.109 124.980 119.800 0.118 0.000 2.365 6 Q HA 0.504 4.779 4.340 -0.108 0.000 0.269 6 Q C -0.707 175.317 176.000 0.040 0.000 1.061 6 Q CA -0.935 54.920 55.803 0.086 0.000 0.816 6 Q CB 3.142 31.961 28.738 0.136 0.000 1.325 6 Q HN 0.462 nan 8.270 nan 0.000 0.446 7 R N 1.475 121.963 120.500 -0.020 0.000 2.308 7 R HA 0.487 4.762 4.340 -0.108 0.000 0.305 7 R C -0.843 175.472 176.300 0.026 0.000 1.053 7 R CA -0.262 55.800 56.100 -0.064 0.000 0.957 7 R CB 0.642 30.769 30.300 -0.289 0.000 1.022 7 R HN 0.513 nan 8.270 nan 0.000 0.461 8 V N 0.784 120.756 119.914 0.095 0.000 2.925 8 V HA 0.392 4.447 4.120 -0.108 0.000 0.311 8 V C 0.044 176.176 176.094 0.064 0.000 1.104 8 V CA -0.987 61.354 62.300 0.069 0.000 0.954 8 V CB 2.256 34.108 31.823 0.049 0.000 1.022 8 V HN 0.797 nan 8.190 nan 0.000 0.427 9 K N 2.146 122.562 120.400 0.027 0.000 2.487 9 K HA 0.522 4.777 4.320 -0.108 0.000 0.192 9 K C 0.636 177.208 176.600 -0.046 0.000 1.027 9 K CA 0.774 57.051 56.287 -0.017 0.000 1.054 9 K CB 0.263 32.761 32.500 -0.003 0.000 0.824 9 K HN 1.318 nan 8.250 nan 0.000 0.510 10 G N 0.030 108.814 108.800 -0.028 0.000 2.337 10 G HA2 0.394 4.289 3.960 -0.108 0.000 0.310 10 G HA3 0.394 4.289 3.960 -0.108 0.000 0.310 10 G C -1.975 172.918 174.900 -0.012 0.000 1.534 10 G CA -0.538 44.543 45.100 -0.031 0.000 0.982 10 G HN 0.125 nan 8.290 nan 0.000 0.672 11 A N 0.147 122.957 122.820 -0.017 0.000 2.517 11 A HA 0.848 5.103 4.320 -0.108 0.000 0.297 11 A C -1.006 176.569 177.584 -0.016 0.000 1.050 11 A CA -0.547 51.483 52.037 -0.012 0.000 0.694 11 A CB 1.282 20.271 19.000 -0.018 0.000 1.277 11 A HN 1.220 nan 8.150 nan 0.000 0.400 12 I N 1.912 122.476 120.570 -0.010 0.000 2.406 12 I HA 0.455 4.560 4.170 -0.108 0.000 0.290 12 I C -0.677 175.433 176.117 -0.012 0.000 0.999 12 I CA -0.457 60.837 61.300 -0.010 0.000 1.124 12 I CB 1.892 39.890 38.000 -0.004 0.000 1.289 12 I HN 0.623 nan 8.210 nan 0.000 0.441 13 L N 6.060 127.273 121.223 -0.016 0.000 2.316 13 L HA 0.554 4.829 4.340 -0.108 0.000 0.280 13 L C -0.637 176.225 176.870 -0.012 0.000 1.006 13 L CA 0.109 54.937 54.840 -0.021 0.000 0.836 13 L CB 1.027 43.068 42.059 -0.030 0.000 1.221 13 L HN 0.604 nan 8.230 nan 0.000 0.418 14 S N 3.460 119.153 115.700 -0.011 0.000 2.578 14 S HA 0.751 5.156 4.470 -0.108 0.000 0.301 14 S C -0.388 174.217 174.600 0.009 0.000 1.091 14 S CA -0.642 57.562 58.200 0.007 0.000 1.032 14 S CB 2.100 65.313 63.200 0.021 0.000 1.064 14 S HN 0.528 nan 8.310 nan 0.000 0.508 15 V N -0.206 119.729 119.914 0.034 0.000 3.181 15 V HA 0.684 4.740 4.120 -0.108 0.000 0.314 15 V C -0.115 176.035 176.094 0.094 0.000 1.173 15 V CA -1.396 60.942 62.300 0.064 0.000 1.052 15 V CB 0.937 32.791 31.823 0.052 0.000 1.123 15 V HN 0.864 nan 8.190 nan 0.000 0.454 28 E N 3.813 124.034 120.200 0.036 0.000 2.165 28 E HA 0.515 4.800 4.350 -0.108 0.000 0.266 28 E C -0.729 175.884 176.600 0.023 0.000 0.889 28 E CA -0.736 55.680 56.400 0.027 0.000 0.756 28 E CB 1.750 31.467 29.700 0.027 0.000 1.131 28 E HN 0.477 nan 8.360 nan 0.000 0.411 29 I N 5.612 126.192 120.570 0.017 0.000 2.813 29 I HA -0.034 4.071 4.170 -0.108 0.000 0.287 29 I C 1.281 177.405 176.117 0.011 0.000 1.196 29 I CA 0.744 62.051 61.300 0.011 0.000 1.421 29 I CB 0.556 38.560 38.000 0.007 0.000 1.365 29 I HN 0.679 nan 8.210 nan 0.000 0.591 30 I N 0.099 120.674 120.570 0.008 0.000 4.620 30 I HA 0.366 4.471 4.170 -0.108 0.000 0.347 30 I C -0.116 176.004 176.117 0.005 0.000 1.302 30 I CA 0.048 61.354 61.300 0.010 0.000 1.277 30 I CB 0.703 38.713 38.000 0.017 0.000 1.566 30 I HN 0.379 nan 8.210 nan 0.000 0.547 31 S N 0.834 116.533 115.700 -0.002 0.000 2.548 31 S HA 0.509 4.915 4.470 -0.108 0.000 0.278 31 S C -1.189 173.402 174.600 -0.015 0.000 1.150 31 S CA -0.536 57.658 58.200 -0.010 0.000 0.907 31 S CB 2.452 65.644 63.200 -0.012 0.000 1.108 31 S HN 0.341 nan 8.310 nan 0.000 0.459 32 E N 1.712 121.900 120.200 -0.019 0.000 2.356 32 E HA 0.642 4.927 4.350 -0.108 0.000 0.275 32 E C -1.287 175.296 176.600 -0.028 0.000 0.904 32 E CA -0.736 55.651 56.400 -0.022 0.000 0.757 32 E CB 2.224 31.913 29.700 -0.018 0.000 1.232 32 E HN 0.658 nan 8.360 nan 0.000 0.442 33 I N -1.035 119.516 120.570 -0.031 0.000 2.730 33 I HA 0.557 4.663 4.170 -0.108 0.000 0.298 33 I C 0.108 176.197 176.117 -0.047 0.000 1.089 33 I CA -0.954 60.324 61.300 -0.036 0.000 1.041 33 I CB 1.801 39.782 38.000 -0.033 0.000 1.235 33 I HN 0.151 nan 8.210 nan 0.000 0.423 34 K N 2.754 123.115 120.400 -0.066 0.000 3.206 34 K HA 0.295 4.551 4.320 -0.108 0.000 0.284 34 K C 0.142 176.639 176.600 -0.171 0.000 1.082 34 K CA -0.231 55.995 56.287 -0.102 0.000 1.536 34 K CB -0.158 32.282 32.500 -0.099 0.000 1.993 34 K HN 0.702 nan 8.250 nan 0.000 0.646 35 N N 0.443 118.931 118.700 -0.353 0.000 2.416 35 N HA 0.145 4.820 4.740 -0.108 0.000 0.246 35 N C 0.603 175.838 175.510 -0.459 0.000 1.260 35 N CA 0.908 53.617 53.050 -0.569 0.000 0.897 35 N CB 0.717 38.388 38.487 -1.359 0.000 1.110 35 N HN 0.615 nan 8.380 nan 0.000 0.439 36 G N 0.267 109.039 108.800 -0.047 0.000 2.384 36 G HA2 0.078 3.974 3.960 -0.108 0.000 0.150 36 G HA3 0.078 3.974 3.960 -0.108 0.000 0.150 36 G C -1.816 173.317 174.900 0.388 0.000 1.269 36 G CA -0.783 44.496 45.100 0.298 0.000 1.094 36 G HN 0.395 nan 8.290 nan 0.000 0.467 37 L N 0.702 122.071 121.223 0.244 0.000 2.409 37 L HA 0.667 4.943 4.340 -0.108 0.000 0.272 37 L C -0.531 176.356 176.870 0.028 0.000 0.980 37 L CA -0.678 54.254 54.840 0.153 0.000 0.826 37 L CB 2.149 44.315 42.059 0.178 0.000 1.268 37 L HN 0.635 nan 8.230 nan 0.000 0.407 38 I N 2.469 123.031 120.570 -0.013 0.000 2.365 38 I HA 0.390 4.496 4.170 -0.108 0.000 0.291 38 I C -0.749 175.260 176.117 -0.181 0.000 1.004 38 I CA 0.088 61.296 61.300 -0.153 0.000 1.311 38 I CB 0.753 38.641 38.000 -0.188 0.000 1.401 38 I HN 0.648 nan 8.210 nan 0.000 0.491 39 C N 7.232 126.353 119.300 -0.300 0.000 2.344 39 C HA 0.433 4.829 4.460 -0.108 0.000 0.326 39 C C -0.533 174.301 174.990 -0.260 0.000 1.201 39 C CA -0.836 58.086 59.018 -0.160 0.000 1.410 39 C CB -0.229 27.485 27.740 -0.043 0.000 2.070 39 C HN 0.540 nan 8.230 nan 0.000 0.445 40 F N 3.623 123.603 119.950 0.050 0.000 2.375 40 F HA 0.429 4.963 4.527 0.012 0.000 0.362 40 F C 0.225 176.070 175.800 0.074 0.000 1.129 40 F CA -0.532 57.495 58.000 0.045 0.000 1.154 40 F CB 0.515 39.518 39.000 0.006 0.000 1.205 40 F HN 0.392 nan 8.300 nan 0.000 0.513 41 L N 4.371 125.740 121.223 0.244 0.000 2.276 41 L HA 0.680 4.955 4.340 -0.108 0.000 0.286 41 L C 0.126 177.164 176.870 0.279 0.000 1.024 41 L CA -0.333 54.665 54.840 0.263 0.000 0.826 41 L CB 0.686 42.947 42.059 0.336 0.000 1.211 41 L HN 0.530 nan 8.230 nan 0.000 0.422 42 G N 5.885 114.808 108.800 0.206 0.000 2.353 42 G HA2 0.537 4.432 3.960 -0.108 0.000 0.284 42 G HA3 0.537 4.432 3.960 -0.108 0.000 0.284 42 G C -0.586 174.660 174.900 0.578 0.000 1.172 42 G CA -0.485 44.782 45.100 0.279 0.000 0.854 42 G HN 0.634 nan 8.290 nan 0.000 0.485 43 I N 2.645 123.613 120.570 0.664 0.000 2.330 43 I HA 0.192 4.297 4.170 -0.108 0.000 0.289 43 I C 0.519 176.747 176.117 0.186 0.000 1.001 43 I CA -0.856 60.706 61.300 0.437 0.000 1.193 43 I CB 1.198 39.357 38.000 0.265 0.000 1.345 43 I HN 0.505 nan 8.210 nan 0.000 0.461 44 H N 6.249 125.219 119.070 -0.167 0.000 2.607 44 H HA 0.145 4.634 4.556 -0.111 0.000 0.367 44 H C 0.735 175.843 175.328 -0.366 0.000 1.181 44 H CA 0.219 55.849 56.048 -0.696 0.000 1.402 44 H CB 1.352 30.805 29.762 -0.516 0.000 1.474 44 H HN 0.593 nan 8.280 nan 0.000 0.596 45 K N 1.680 121.580 120.400 -0.833 0.000 2.211 45 K HA -0.090 4.165 4.320 -0.108 0.000 0.204 45 K C 0.224 176.775 176.600 -0.082 0.000 1.047 45 K CA 1.256 57.302 56.287 -0.402 0.000 0.935 45 K CB 0.253 32.493 32.500 -0.434 0.000 0.728 45 K HN 0.501 nan 8.250 nan 0.000 0.452 46 N N 1.396 120.264 118.700 0.279 0.000 2.401 46 N HA 0.046 4.721 4.740 -0.108 0.000 0.264 46 N C -1.229 174.392 175.510 0.185 0.000 1.238 46 N CA -0.056 53.135 53.050 0.234 0.000 0.889 46 N CB 0.688 39.333 38.487 0.264 0.000 1.196 46 N HN 0.070 nan 8.380 nan 0.000 0.511 47 D N 1.284 121.746 120.400 0.103 0.000 2.350 47 D HA 0.100 4.676 4.640 -0.108 0.000 0.249 47 D C 0.683 177.062 176.300 0.131 0.000 1.119 47 D CA 0.341 54.389 54.000 0.079 0.000 0.886 47 D CB 1.333 42.089 40.800 -0.074 0.000 1.195 47 D HN 0.197 nan 8.370 nan 0.000 0.437 48 T N -0.823 113.867 114.554 0.227 0.000 2.929 48 T HA 0.086 4.371 4.350 -0.108 0.000 0.284 48 T C 1.348 176.331 174.700 0.473 0.000 1.014 48 T CA -0.982 61.305 62.100 0.312 0.000 1.051 48 T CB 1.132 70.113 68.868 0.189 0.000 1.028 48 T HN 0.556 nan 8.240 nan 0.000 0.485 49 W N 1.545 123.018 121.300 0.289 0.000 2.337 49 W HA -0.217 4.380 4.660 -0.105 0.000 0.272 49 W C 0.970 177.556 176.519 0.112 0.000 1.203 49 W CA 1.366 58.801 57.345 0.151 0.000 1.165 49 W CB 0.068 29.556 29.460 0.046 0.000 1.133 49 W HN 0.780 nan 8.180 nan 0.000 0.571 50 E N 0.285 120.530 120.200 0.074 0.000 2.072 50 E HA -0.180 4.105 4.350 -0.108 0.000 0.191 50 E C 1.648 178.230 176.600 -0.030 0.000 0.985 50 E CA 1.356 57.734 56.400 -0.037 0.000 0.801 50 E CB -0.749 28.971 29.700 0.035 0.000 0.750 50 E HN 0.455 nan 8.360 nan 0.000 0.452 51 D N 0.916 121.365 120.400 0.082 0.000 2.097 51 D HA -0.121 4.454 4.640 -0.108 0.000 0.195 51 D C 1.857 178.221 176.300 0.106 0.000 0.989 51 D CA 1.271 55.353 54.000 0.137 0.000 0.827 51 D CB 0.017 40.956 40.800 0.233 0.000 0.966 51 D HN 0.081 nan 8.370 nan 0.000 0.456 52 A N 1.797 124.651 122.820 0.055 0.000 1.848 52 A HA -0.225 4.030 4.320 -0.108 0.000 0.217 52 A C 2.436 179.795 177.584 -0.376 0.000 1.220 52 A CA 1.446 53.368 52.037 -0.191 0.000 0.645 52 A CB -1.209 17.404 19.000 -0.644 0.000 0.842 52 A HN 0.193 nan 8.150 nan 0.000 0.451 53 L N -2.291 118.543 121.223 -0.648 0.000 2.058 53 L HA -0.336 3.939 4.340 -0.108 0.000 0.226 53 L C 2.619 179.340 176.870 -0.248 0.000 1.089 53 L CA 2.534 57.069 54.840 -0.508 0.000 0.799 53 L CB -0.844 40.927 42.059 -0.481 0.000 0.900 53 L HN 0.643 nan 8.230 nan 0.000 0.442 54 Y N -0.023 120.149 120.300 -0.213 0.000 2.256 54 Y HA -0.266 4.216 4.550 -0.113 0.000 0.288 54 Y C 2.391 178.226 175.900 -0.108 0.000 1.155 54 Y CA 1.469 59.493 58.100 -0.126 0.000 1.203 54 Y CB 0.107 38.524 38.460 -0.071 0.000 0.980 54 Y HN 0.061 nan 8.280 nan 0.000 0.530 55 I N -0.504 120.064 120.570 -0.003 0.000 2.235 55 I HA -0.245 3.861 4.170 -0.108 0.000 0.241 55 I C 2.330 178.385 176.117 -0.104 0.000 1.085 55 I CA 1.203 62.502 61.300 -0.001 0.000 1.378 55 I CB -1.033 37.026 38.000 0.098 0.000 1.076 55 I HN 0.252 nan 8.210 nan 0.000 0.415 56 I N 0.641 121.032 120.570 -0.298 0.000 2.151 56 I HA -0.335 3.770 4.170 -0.108 0.000 0.243 56 I C 2.818 178.747 176.117 -0.313 0.000 1.080 56 I CA 1.544 62.481 61.300 -0.604 0.000 1.339 56 I CB -0.410 37.056 38.000 -0.889 0.000 1.039 56 I HN 0.170 nan 8.210 nan 0.000 0.409 57 R N 0.340 120.661 120.500 -0.297 0.000 2.189 57 R HA -0.119 4.156 4.340 -0.108 0.000 0.223 57 R C 2.031 178.192 176.300 -0.231 0.000 1.092 57 R CA 0.883 56.836 56.100 -0.245 0.000 0.989 57 R CB 0.124 30.267 30.300 -0.262 0.000 0.876 57 R HN 0.222 nan 8.270 nan 0.000 0.457 58 K N -0.501 119.739 120.400 -0.268 0.000 2.166 58 K HA 0.023 4.278 4.320 -0.108 0.000 0.201 58 K C 1.990 178.552 176.600 -0.063 0.000 1.052 58 K CA 0.529 56.683 56.287 -0.223 0.000 0.969 58 K CB -0.241 32.061 32.500 -0.329 0.000 0.761 58 K HN 0.181 nan 8.250 nan 0.000 0.459 59 C N 1.085 120.397 119.300 0.021 0.000 2.425 59 C HA 0.005 4.400 4.460 -0.108 0.000 0.277 59 C C 2.640 177.710 174.990 0.134 0.000 1.280 59 C CA 0.554 59.653 59.018 0.134 0.000 1.744 59 C CB -0.759 27.172 27.740 0.317 0.000 1.989 59 C HN 0.342 nan 8.230 nan 0.000 0.491 60 L N 0.473 121.751 121.223 0.093 0.000 2.307 60 L HA 0.038 4.313 4.340 -0.108 0.000 0.211 60 L C 1.651 178.506 176.870 -0.025 0.000 1.099 60 L CA 1.062 55.926 54.840 0.041 0.000 0.816 60 L CB -0.363 41.709 42.059 0.022 0.000 0.952 60 L HN 0.383 nan 8.230 nan 0.000 0.455 61 N N -0.807 117.878 118.700 -0.025 0.000 2.273 61 N HA 0.168 4.843 4.740 -0.108 0.000 0.192 61 N C 0.367 175.880 175.510 0.005 0.000 1.132 61 N CA 0.007 53.037 53.050 -0.032 0.000 0.887 61 N CB 0.456 38.906 38.487 -0.062 0.000 1.048 61 N HN 0.089 nan 8.380 nan 0.000 0.490 62 L N 1.972 123.208 121.223 0.022 0.000 2.513 62 L HA 0.059 4.335 4.340 -0.108 0.000 0.272 62 L C 0.323 177.265 176.870 0.120 0.000 1.187 62 L CA 0.175 55.044 54.840 0.047 0.000 0.895 62 L CB 0.421 42.498 42.059 0.030 0.000 1.147 62 L HN -0.122 nan 8.230 nan 0.000 0.483 63 R N 5.577 126.158 120.500 0.135 0.000 2.248 63 R HA 0.228 4.503 4.340 -0.108 0.000 0.337 63 R C 0.170 176.640 176.300 0.284 0.000 1.106 63 R CA -0.022 56.204 56.100 0.209 0.000 0.959 63 R CB 0.323 30.734 30.300 0.185 0.000 1.075 63 R HN 0.615 nan 8.270 nan 0.000 0.480 64 L N 1.629 122.994 121.223 0.237 0.000 3.016 64 L HA 0.353 4.628 4.340 -0.108 0.000 0.267 64 L C -0.146 176.535 176.870 -0.315 0.000 1.182 64 L CA -0.369 54.497 54.840 0.044 0.000 0.997 64 L CB 0.288 42.212 42.059 -0.225 0.000 1.354 64 L HN 0.455 nan 8.230 nan 0.000 0.569 65 W N 0.700 122.006 121.300 0.011 0.000 2.781 65 W HA 0.384 4.987 4.660 -0.095 0.000 0.345 65 W C -0.372 176.057 176.519 -0.149 0.000 1.085 65 W CA -0.777 56.518 57.345 -0.083 0.000 1.198 65 W CB 1.682 31.142 29.460 -0.001 0.000 1.423 65 W HN -0.093 nan 8.180 nan 0.000 0.532 66 N N 2.227 120.942 118.700 0.025 0.000 2.513 66 N HA 0.126 4.801 4.740 -0.108 0.000 0.274 66 N C -0.488 175.039 175.510 0.027 0.000 1.189 66 N CA -0.048 52.970 53.050 -0.053 0.000 0.975 66 N CB 0.857 39.262 38.487 -0.137 0.000 1.157 66 N HN 0.314 nan 8.380 nan 0.000 0.465 67 N N 1.259 119.960 118.700 0.001 0.000 2.558 67 N HA 0.090 4.765 4.740 -0.108 0.000 0.285 67 N C -0.971 174.535 175.510 -0.007 0.000 1.112 67 N CA -0.251 52.800 53.050 0.001 0.000 0.857 67 N CB 0.727 39.216 38.487 0.003 0.000 1.376 67 N HN 0.341 nan 8.380 nan 0.000 0.526 68 D N 1.814 122.209 120.400 -0.008 0.000 4.134 68 D HA -0.275 4.301 4.640 -0.108 0.000 0.141 68 D C 0.092 176.385 176.300 -0.010 0.000 0.779 68 D CA 1.285 55.280 54.000 -0.008 0.000 1.126 68 D CB -0.545 40.251 40.800 -0.006 0.000 0.523 68 D HN 0.620 nan 8.370 nan 0.000 0.513 69 N N 1.746 120.442 118.700 -0.008 0.000 2.238 69 N HA 0.145 4.820 4.740 -0.108 0.000 0.222 69 N C -0.326 175.180 175.510 -0.007 0.000 1.133 69 N CA 0.196 53.241 53.050 -0.009 0.000 0.854 69 N CB 0.588 39.073 38.487 -0.003 0.000 1.041 69 N HN 0.297 nan 8.380 nan 0.000 0.510 70 K N 0.188 120.583 120.400 -0.010 0.000 2.123 70 K HA 0.397 4.652 4.320 -0.108 0.000 0.248 70 K C 0.147 176.721 176.600 -0.043 0.000 0.969 70 K CA -0.470 55.814 56.287 -0.004 0.000 0.882 70 K CB 1.404 33.912 32.500 0.013 0.000 1.080 70 K HN -0.008 nan 8.250 nan 0.000 0.441 71 T N -2.271 112.256 114.554 -0.046 0.000 2.887 71 T HA 0.364 4.649 4.350 -0.108 0.000 0.288 71 T C -0.751 173.905 174.700 -0.073 0.000 1.021 71 T CA -0.851 61.124 62.100 -0.209 0.000 1.000 71 T CB 0.274 68.988 68.868 -0.256 0.000 1.034 71 T HN 0.818 nan 8.240 nan 0.000 0.467 72 W N 1.066 122.383 121.300 0.028 0.000 5.721 72 W HA -0.142 4.446 4.660 -0.119 0.000 0.406 72 W C 0.335 176.875 176.519 0.035 0.000 1.576 72 W CA 0.711 58.068 57.345 0.020 0.000 0.977 72 W CB -1.684 27.776 29.460 0.001 0.000 2.771 72 W HN 0.953 nan 8.180 nan 0.000 1.435 73 D N -0.083 120.416 120.400 0.165 0.000 2.766 73 D HA 0.026 4.601 4.640 -0.108 0.000 0.284 73 D C 0.799 177.168 176.300 0.115 0.000 1.050 73 D CA 0.967 55.037 54.000 0.118 0.000 0.945 73 D CB 0.436 41.275 40.800 0.065 0.000 1.272 73 D HN -0.173 nan 8.370 nan 0.000 0.482 74 K N 1.582 122.072 120.400 0.149 0.000 2.182 74 K HA 0.333 4.588 4.320 -0.108 0.000 0.262 74 K C -0.007 176.743 176.600 0.251 0.000 0.957 74 K CA -0.599 55.767 56.287 0.132 0.000 0.842 74 K CB 1.689 34.226 32.500 0.061 0.000 1.099 74 K HN 0.269 nan 8.250 nan 0.000 0.438 75 N N -0.648 118.136 118.700 0.139 0.000 2.448 75 N HA 0.071 4.746 4.740 -0.108 0.000 0.274 75 N C 0.794 176.353 175.510 0.081 0.000 1.239 75 N CA -0.715 52.450 53.050 0.191 0.000 0.982 75 N CB 0.204 38.737 38.487 0.076 0.000 1.199 75 N HN 0.118 nan 8.380 nan 0.000 0.576 76 V N -0.330 119.669 119.914 0.142 0.000 2.626 76 V HA -0.114 3.941 4.120 -0.108 0.000 0.252 76 V C 1.816 177.737 176.094 -0.288 0.000 1.067 76 V CA 1.696 63.989 62.300 -0.012 0.000 1.081 76 V CB -0.760 31.190 31.823 0.213 0.000 0.686 76 V HN 0.659 nan 8.190 nan 0.000 0.468 77 K N -0.532 119.619 120.400 -0.414 0.000 2.044 77 K HA -0.100 4.155 4.320 -0.108 0.000 0.204 77 K C 1.881 178.306 176.600 -0.292 0.000 1.049 77 K CA 1.476 57.412 56.287 -0.584 0.000 0.945 77 K CB -0.313 31.855 32.500 -0.554 0.000 0.724 77 K HN 0.430 nan 8.250 nan 0.000 0.440 78 D N 1.223 121.478 120.400 -0.241 0.000 2.149 78 D HA -0.177 4.398 4.640 -0.108 0.000 0.194 78 D C 1.455 177.586 176.300 -0.281 0.000 1.001 78 D CA 1.278 55.158 54.000 -0.200 0.000 0.849 78 D CB -0.072 40.639 40.800 -0.149 0.000 0.939 78 D HN 0.159 nan 8.370 nan 0.000 0.449 79 L N 0.120 121.052 121.223 -0.485 0.000 2.685 79 L HA 0.134 4.409 4.340 -0.108 0.000 0.233 79 L C 0.148 176.594 176.870 -0.707 0.000 1.173 79 L CA -0.259 54.114 54.840 -0.778 0.000 0.961 79 L CB -0.288 40.874 42.059 -1.494 0.000 1.217 79 L HN -0.113 nan 8.230 nan 0.000 0.478 80 N N -0.071 118.448 118.700 -0.301 0.000 2.716 80 N HA -0.248 4.427 4.740 -0.108 0.000 0.250 80 N C -0.515 175.070 175.510 0.124 0.000 1.033 80 N CA 0.783 53.821 53.050 -0.020 0.000 0.727 80 N CB -0.876 37.603 38.487 -0.012 0.000 0.950 80 N HN 0.209 nan 8.380 nan 0.000 0.541 81 Y N 0.309 120.605 120.300 -0.006 0.000 2.418 81 Y HA 0.459 4.944 4.550 -0.108 0.000 0.327 81 Y C 1.360 177.353 175.900 0.155 0.000 1.309 81 Y CA -1.128 56.956 58.100 -0.027 0.000 1.423 81 Y CB 0.614 38.933 38.460 -0.235 0.000 1.423 81 Y HN 0.092 nan 8.280 nan 0.000 0.532 82 E N 0.399 120.758 120.200 0.265 0.000 2.299 82 E HA 0.707 4.992 4.350 -0.108 0.000 0.260 82 E C -1.759 174.929 176.600 0.147 0.000 0.944 82 E CA -1.007 55.495 56.400 0.169 0.000 0.815 82 E CB 2.080 31.809 29.700 0.048 0.000 1.252 82 E HN 0.223 nan 8.360 nan 0.000 0.418 83 L N 1.391 122.654 121.223 0.066 0.000 2.410 83 L HA 0.322 4.597 4.340 -0.108 0.000 0.270 83 L C -1.287 175.520 176.870 -0.106 0.000 0.983 83 L CA -0.683 54.145 54.840 -0.019 0.000 0.822 83 L CB 1.707 43.715 42.059 -0.085 0.000 1.285 83 L HN 0.395 nan 8.230 nan 0.000 0.409 84 L N 5.120 126.272 121.223 -0.119 0.000 2.276 84 L HA 0.598 4.873 4.340 -0.108 0.000 0.286 84 L C -0.904 175.846 176.870 -0.200 0.000 1.024 84 L CA -0.165 54.589 54.840 -0.143 0.000 0.826 84 L CB 0.703 42.688 42.059 -0.124 0.000 1.211 84 L HN 0.314 nan 8.230 nan 0.000 0.422 85 I N 6.715 127.183 120.570 -0.171 0.000 2.330 85 I HA 0.390 4.495 4.170 -0.108 0.000 0.289 85 I C -0.337 175.814 176.117 0.058 0.000 1.001 85 I CA -0.547 60.680 61.300 -0.121 0.000 1.193 85 I CB 1.416 39.299 38.000 -0.194 0.000 1.345 85 I HN 0.237 nan 8.210 nan 0.000 0.461 86 V N 5.046 124.956 119.914 -0.006 0.000 2.487 86 V HA 0.268 4.323 4.120 -0.108 0.000 0.298 86 V C 0.365 176.526 176.094 0.111 0.000 1.028 86 V CA -0.639 61.672 62.300 0.018 0.000 0.860 86 V CB 2.141 33.860 31.823 -0.174 0.000 0.991 86 V HN 0.842 nan 8.190 nan 0.000 0.427 87 S N 4.238 119.969 115.700 0.051 0.000 2.488 87 S HA 0.289 4.695 4.470 -0.108 0.000 0.278 87 S C -0.249 174.344 174.600 -0.013 0.000 1.259 87 S CA -0.123 58.095 58.200 0.029 0.000 1.061 87 S CB 0.394 63.454 63.200 -0.234 0.000 0.910 87 S HN 0.745 nan 8.310 nan 0.000 0.491 88 Q N 5.065 124.916 119.800 0.084 0.000 2.932 88 Q HA 0.320 4.596 4.340 -0.108 0.000 0.248 88 Q C 0.166 176.150 176.000 -0.027 0.000 0.982 88 Q CA -0.626 55.170 55.803 -0.011 0.000 0.730 88 Q CB -0.016 28.785 28.738 0.105 0.000 1.249 88 Q HN 0.809 nan 8.270 nan 0.000 0.476 89 F N 0.414 120.356 119.950 -0.013 0.000 2.234 89 F HA -0.020 4.452 4.527 -0.090 0.000 0.299 89 F C 1.681 177.532 175.800 0.084 0.000 1.087 89 F CA 1.371 59.416 58.000 0.075 0.000 1.340 89 F CB -1.044 37.951 39.000 -0.010 0.000 1.031 89 F HN 0.399 nan 8.300 nan 0.000 0.500 90 T N -1.080 113.091 114.554 -0.638 0.000 3.052 90 T HA -0.124 4.161 4.350 -0.108 0.000 0.270 90 T C 1.685 176.422 174.700 0.063 0.000 1.147 90 T CA 1.304 63.250 62.100 -0.255 0.000 1.089 90 T CB -1.072 67.523 68.868 -0.456 0.000 0.875 90 T HN 0.542 nan 8.240 nan 0.000 0.541 91 L N -1.140 120.054 121.223 -0.048 0.000 2.291 91 L HA 0.199 4.474 4.340 -0.108 0.000 0.214 91 L C 1.419 178.158 176.870 -0.218 0.000 1.120 91 L CA 0.766 55.509 54.840 -0.162 0.000 0.799 91 L CB -0.297 41.590 42.059 -0.286 0.000 0.925 91 L HN 0.269 nan 8.230 nan 0.000 0.446 92 F N -0.278 119.829 119.950 0.262 0.000 2.692 92 F HA 0.212 4.690 4.527 -0.082 0.000 0.303 92 F C 1.714 177.669 175.800 0.258 0.000 1.114 92 F CA -0.610 57.540 58.000 0.250 0.000 1.361 92 F CB -0.570 38.576 39.000 0.242 0.000 1.063 92 F HN -0.123 nan 8.300 nan 0.000 0.550 93 G N 1.732 110.778 108.800 0.409 0.000 2.563 93 G HA2 -0.124 3.771 3.960 -0.108 0.000 0.295 93 G HA3 -0.124 3.771 3.960 -0.108 0.000 0.295 93 G C 0.236 175.134 174.900 -0.004 0.000 0.874 93 G CA -0.352 44.805 45.100 0.094 0.000 1.642 93 G HN 0.136 nan 8.290 nan 0.000 0.483 94 N N 1.736 120.429 118.700 -0.012 0.000 2.411 94 N HA -0.021 4.654 4.740 -0.108 0.000 0.265 94 N C 1.142 176.604 175.510 -0.079 0.000 1.266 94 N CA 0.839 53.880 53.050 -0.015 0.000 0.889 94 N CB 0.890 39.384 38.487 0.012 0.000 1.069 94 N HN 0.414 nan 8.380 nan 0.000 0.476 95 T N -0.332 114.191 114.554 -0.053 0.000 3.252 95 T HA 0.227 4.512 4.350 -0.108 0.000 0.286 95 T C 1.368 176.043 174.700 -0.040 0.000 1.013 95 T CA 0.227 62.291 62.100 -0.060 0.000 0.914 95 T CB 0.073 68.907 68.868 -0.056 0.000 1.131 95 T HN 0.455 nan 8.240 nan 0.000 0.529 96 K N 1.129 121.512 120.400 -0.029 0.000 2.155 96 K HA 0.419 4.674 4.320 -0.108 0.000 0.203 96 K C 1.352 177.939 176.600 -0.021 0.000 1.052 96 K CA 1.329 57.604 56.287 -0.020 0.000 0.948 96 K CB -0.899 31.595 32.500 -0.009 0.000 0.728 96 K HN 0.862 nan 8.250 nan 0.000 0.448 97 K N 0.575 120.960 120.400 -0.025 0.000 2.449 97 K HA 0.593 4.849 4.320 -0.108 0.000 0.257 97 K C 0.632 177.216 176.600 -0.027 0.000 0.989 97 K CA -0.185 56.088 56.287 -0.023 0.000 0.916 97 K CB -0.305 32.183 32.500 -0.021 0.000 1.136 97 K HN 1.609 nan 8.250 nan 0.000 0.439 98 G N 1.329 110.115 108.800 -0.023 0.000 2.888 98 G HA2 -0.251 3.644 3.960 -0.108 0.000 0.441 98 G HA3 -0.251 3.644 3.960 -0.108 0.000 0.441 98 G C 0.437 175.320 174.900 -0.028 0.000 1.461 98 G CA 0.057 45.144 45.100 -0.023 0.000 0.897 98 G HN 0.843 nan 8.290 nan 0.000 0.547 99 N N -0.322 118.364 118.700 -0.023 0.000 2.336 99 N HA 0.103 4.778 4.740 -0.108 0.000 0.189 99 N C 0.647 176.142 175.510 -0.024 0.000 1.113 99 N CA 0.330 53.367 53.050 -0.022 0.000 0.858 99 N CB 0.261 38.740 38.487 -0.014 0.000 0.970 99 N HN 0.477 nan 8.380 nan 0.000 0.471 100 K N 2.087 122.467 120.400 -0.033 0.000 2.292 100 K HA 0.285 4.541 4.320 -0.108 0.000 0.270 100 K C -2.632 173.903 176.600 -0.110 0.000 1.062 100 K CA -2.092 54.172 56.287 -0.038 0.000 0.916 100 K CB 0.903 33.394 32.500 -0.014 0.000 1.166 100 K HN -0.185 nan 8.250 nan 0.000 0.458 101 P HA -0.012 nan 4.420 nan 0.000 0.266 101 P C -1.247 175.639 177.300 -0.689 0.000 1.195 101 P CA -0.072 62.790 63.100 -0.398 0.000 0.768 101 P CB 0.604 32.062 31.700 -0.403 0.000 0.838 102 D N 1.644 121.693 120.400 -0.585 0.000 2.440 102 D HA 0.230 4.806 4.640 -0.108 0.000 0.239 102 D C -0.748 175.346 176.300 -0.343 0.000 1.084 102 D CA -0.523 53.237 54.000 -0.401 0.000 0.843 102 D CB 0.054 40.795 40.800 -0.098 0.000 1.097 102 D HN 0.093 nan 8.370 nan 0.000 0.531 103 F N 2.258 122.283 119.950 0.126 0.000 2.777 103 F HA 0.193 4.651 4.527 -0.116 0.000 0.291 103 F C 1.903 177.704 175.800 0.002 0.000 1.187 103 F CA -0.404 57.674 58.000 0.130 0.000 1.406 103 F CB -0.260 38.839 39.000 0.165 0.000 0.982 103 F HN 0.558 nan 8.300 nan 0.000 0.509 104 H N 0.059 119.186 119.070 0.095 0.000 2.387 104 H HA -0.044 4.447 4.556 -0.108 0.000 0.299 104 H C 2.167 177.464 175.328 -0.051 0.000 1.090 104 H CA 1.606 57.665 56.048 0.018 0.000 1.332 104 H CB 0.085 29.844 29.762 -0.005 0.000 1.386 104 H HN 0.361 nan 8.280 nan 0.000 0.516 105 L N 0.563 121.820 121.223 0.056 0.000 2.275 105 L HA -0.030 4.245 4.340 -0.108 0.000 0.215 105 L C 1.356 177.915 176.870 -0.518 0.000 1.119 105 L CA 0.139 54.856 54.840 -0.205 0.000 0.790 105 L CB -0.182 41.834 42.059 -0.072 0.000 0.919 105 L HN 0.080 nan 8.230 nan 0.000 0.443 106 A N 0.859 123.541 122.820 -0.229 0.000 2.450 106 A HA 0.124 4.379 4.320 -0.108 0.000 0.255 106 A C 0.383 177.827 177.584 -0.234 0.000 1.096 106 A CA -0.192 51.718 52.037 -0.213 0.000 0.778 106 A CB 0.074 19.207 19.000 0.223 0.000 1.031 106 A HN 0.144 nan 8.150 nan 0.000 0.494 107 K N 2.033 122.288 120.400 -0.242 0.000 2.485 107 K HA -0.023 4.233 4.320 -0.108 0.000 0.277 107 K C 0.510 177.062 176.600 -0.081 0.000 0.990 107 K CA -0.058 56.136 56.287 -0.155 0.000 0.994 107 K CB 0.415 32.840 32.500 -0.125 0.000 0.906 107 K HN 0.830 nan 8.250 nan 0.000 0.488 108 E N 4.753 124.905 120.200 -0.080 0.000 2.442 108 E HA -0.043 4.242 4.350 -0.108 0.000 0.262 108 E C -1.909 174.700 176.600 0.015 0.000 1.004 108 E CA -1.321 55.040 56.400 -0.065 0.000 0.928 108 E CB 0.893 30.562 29.700 -0.053 0.000 0.937 108 E HN 0.413 nan 8.360 nan 0.000 0.446 109 P HA -0.185 nan 4.420 nan 0.000 0.216 109 P C 0.689 178.116 177.300 0.212 0.000 1.154 109 P CA 1.399 64.609 63.100 0.184 0.000 0.865 109 P CB 0.233 31.992 31.700 0.100 0.000 0.789 110 N N -0.215 118.539 118.700 0.090 0.000 2.051 110 N HA -0.128 4.548 4.740 -0.108 0.000 0.192 110 N C 1.678 177.204 175.510 0.026 0.000 1.049 110 N CA 1.312 54.388 53.050 0.044 0.000 0.845 110 N CB -0.889 37.614 38.487 0.026 0.000 1.031 110 N HN 0.287 nan 8.380 nan 0.000 0.425 111 E N 1.192 121.416 120.200 0.039 0.000 2.209 111 E HA -0.096 4.189 4.350 -0.108 0.000 0.196 111 E C 1.963 178.624 176.600 0.103 0.000 0.993 111 E CA 1.058 57.493 56.400 0.058 0.000 0.819 111 E CB -0.104 29.618 29.700 0.037 0.000 0.745 111 E HN 0.368 nan 8.360 nan 0.000 0.477 112 A N 1.248 124.137 122.820 0.114 0.000 1.845 112 A HA -0.199 4.056 4.320 -0.108 0.000 0.215 112 A C 2.210 179.847 177.584 0.088 0.000 1.195 112 A CA 1.425 53.590 52.037 0.213 0.000 0.616 112 A CB -0.833 18.398 19.000 0.384 0.000 0.832 112 A HN 0.280 nan 8.150 nan 0.000 0.443 113 L N -0.018 120.993 121.223 -0.354 0.000 2.013 113 L HA -0.215 4.060 4.340 -0.108 0.000 0.212 113 L C 2.350 179.106 176.870 -0.191 0.000 1.073 113 L CA 2.558 56.886 54.840 -0.853 0.000 0.753 113 L CB -0.499 41.010 42.059 -0.916 0.000 0.890 113 L HN 0.536 nan 8.230 nan 0.000 0.432 114 I N -1.435 119.107 120.570 -0.047 0.000 2.208 114 I HA -0.299 3.806 4.170 -0.108 0.000 0.245 114 I C 2.220 178.419 176.117 0.137 0.000 1.097 114 I CA 1.819 63.143 61.300 0.040 0.000 1.363 114 I CB -0.486 37.535 38.000 0.035 0.000 1.051 114 I HN 0.341 nan 8.210 nan 0.000 0.413 115 F N 0.217 120.217 119.950 0.084 0.000 2.113 115 F HA -0.210 4.250 4.527 -0.112 0.000 0.297 115 F C 2.390 178.337 175.800 0.245 0.000 1.103 115 F CA 2.087 60.191 58.000 0.173 0.000 1.248 115 F CB -0.776 38.349 39.000 0.207 0.000 0.999 115 F HN 0.263 nan 8.300 nan 0.000 0.475 116 Y N 1.389 121.888 120.300 0.331 0.000 2.151 116 Y HA -0.327 4.154 4.550 -0.114 0.000 0.284 116 Y C 2.234 178.214 175.900 0.134 0.000 1.166 116 Y CA 2.238 60.492 58.100 0.256 0.000 1.163 116 Y CB -0.905 37.693 38.460 0.229 0.000 0.974 116 Y HN 0.052 nan 8.280 nan 0.000 0.511 117 N N 0.550 119.316 118.700 0.110 0.000 2.104 117 N HA -0.179 4.497 4.740 -0.108 0.000 0.190 117 N C 1.625 177.103 175.510 -0.053 0.000 1.024 117 N CA 1.865 54.903 53.050 -0.020 0.000 0.853 117 N CB -0.293 38.205 38.487 0.018 0.000 1.008 117 N HN 0.457 nan 8.380 nan 0.000 0.424 118 K N 0.324 120.696 120.400 -0.047 0.000 2.148 118 K HA 0.025 4.280 4.320 -0.108 0.000 0.204 118 K C 1.913 178.575 176.600 0.103 0.000 1.050 118 K CA 0.640 56.883 56.287 -0.074 0.000 0.942 118 K CB -0.040 32.289 32.500 -0.284 0.000 0.724 118 K HN 0.263 nan 8.250 nan 0.000 0.446 119 I N 1.119 121.729 120.570 0.068 0.000 2.315 119 I HA -0.242 3.863 4.170 -0.108 0.000 0.248 119 I C 2.083 178.282 176.117 0.136 0.000 1.117 119 I CA 0.823 62.165 61.300 0.071 0.000 1.404 119 I CB -0.327 37.716 38.000 0.071 0.000 1.071 119 I HN 0.078 nan 8.210 nan 0.000 0.419 120 I N 0.786 121.366 120.570 0.016 0.000 2.233 120 I HA -0.232 3.873 4.170 -0.108 0.000 0.243 120 I C 2.195 178.371 176.117 0.098 0.000 1.093 120 I CA 1.465 62.794 61.300 0.048 0.000 1.380 120 I CB -1.467 36.441 38.000 -0.152 0.000 1.067 120 I HN 0.202 nan 8.210 nan 0.000 0.413 121 D N 0.854 121.281 120.400 0.045 0.000 2.154 121 D HA -0.270 4.305 4.640 -0.108 0.000 0.190 121 D C 2.110 178.460 176.300 0.084 0.000 1.003 121 D CA 1.789 55.815 54.000 0.045 0.000 0.849 121 D CB -0.155 40.652 40.800 0.011 0.000 0.942 121 D HN 0.357 nan 8.370 nan 0.000 0.446 122 E N -0.469 119.799 120.200 0.115 0.000 2.046 122 E HA -0.103 4.182 4.350 -0.108 0.000 0.190 122 E C 1.972 178.595 176.600 0.038 0.000 0.982 122 E CA 0.580 57.033 56.400 0.090 0.000 0.800 122 E CB -0.470 29.312 29.700 0.137 0.000 0.756 122 E HN 0.163 nan 8.360 nan 0.000 0.449 123 F N 1.077 121.043 119.950 0.027 0.000 2.115 123 F HA -0.223 4.239 4.527 -0.109 0.000 0.300 123 F C 2.164 177.996 175.800 0.054 0.000 1.092 123 F CA 1.735 59.756 58.000 0.035 0.000 1.245 123 F CB -0.294 38.713 39.000 0.012 0.000 0.995 123 F HN 0.017 nan 8.300 nan 0.000 0.481 124 K N 0.070 120.598 120.400 0.214 0.000 1.984 124 K HA -0.155 4.100 4.320 -0.108 0.000 0.209 124 K C 2.001 178.654 176.600 0.087 0.000 1.046 124 K CA 1.436 57.787 56.287 0.107 0.000 0.934 124 K CB -0.263 32.269 32.500 0.053 0.000 0.717 124 K HN 0.045 nan 8.250 nan 0.000 0.438 125 K N 0.740 121.184 120.400 0.074 0.000 2.089 125 K HA -0.257 3.999 4.320 -0.108 0.000 0.210 125 K C 2.288 178.932 176.600 0.073 0.000 1.048 125 K CA 1.898 58.220 56.287 0.059 0.000 0.926 125 K CB -0.046 32.485 32.500 0.051 0.000 0.714 125 K HN 0.241 nan 8.250 nan 0.000 0.448 126 Q N -1.374 118.479 119.800 0.088 0.000 2.096 126 Q HA -0.128 4.148 4.340 -0.108 0.000 0.197 126 Q C 1.482 177.590 176.000 0.179 0.000 0.964 126 Q CA 1.111 56.968 55.803 0.090 0.000 0.838 126 Q CB -0.014 28.743 28.738 0.032 0.000 0.906 126 Q HN 0.306 nan 8.270 nan 0.000 0.444 127 Y N 0.327 120.664 120.300 0.061 0.000 2.662 127 Y HA 0.301 4.785 4.550 -0.110 0.000 0.205 127 Y C -0.027 175.898 175.900 0.042 0.000 0.979 127 Y CA -0.167 57.968 58.100 0.059 0.000 1.320 127 Y CB 0.228 38.746 38.460 0.095 0.000 1.075 127 Y HN -0.091 nan 8.280 nan 0.000 0.472 128 N N 0.393 118.976 118.700 -0.195 0.000 2.371 128 N HA 0.048 4.723 4.740 -0.108 0.000 0.280 128 N C -0.235 175.158 175.510 -0.195 0.000 1.084 128 N CA -0.261 52.643 53.050 -0.244 0.000 0.892 128 N CB 1.563 39.821 38.487 -0.381 0.000 1.653 128 N HN 0.394 nan 8.380 nan 0.000 0.480 129 D N 1.703 122.044 120.400 -0.100 0.000 2.170 129 D HA -0.235 4.341 4.640 -0.108 0.000 0.193 129 D C 0.650 176.894 176.300 -0.093 0.000 1.004 129 D CA 1.742 55.699 54.000 -0.070 0.000 0.860 129 D CB 0.251 41.024 40.800 -0.046 0.000 0.931 129 D HN 0.694 nan 8.370 nan 0.000 0.448 130 D N -1.232 119.092 120.400 -0.126 0.000 2.340 130 D HA -0.020 4.555 4.640 -0.108 0.000 0.220 130 D C 1.321 177.530 176.300 -0.151 0.000 1.039 130 D CA 0.337 54.269 54.000 -0.115 0.000 0.866 130 D CB 0.228 40.971 40.800 -0.094 0.000 0.913 130 D HN -0.044 nan 8.370 nan 0.000 0.523 131 K N -0.097 120.157 120.400 -0.244 0.000 2.354 131 K HA 0.159 4.414 4.320 -0.108 0.000 0.194 131 K C 0.082 176.594 176.600 -0.147 0.000 1.038 131 K CA -0.014 56.111 56.287 -0.270 0.000 1.052 131 K CB 1.227 33.309 32.500 -0.697 0.000 0.861 131 K HN 0.207 nan 8.250 nan 0.000 0.535 132 I N 2.564 123.059 120.570 -0.125 0.000 2.291 132 I HA 0.213 4.318 4.170 -0.108 0.000 0.290 132 I C -0.156 175.908 176.117 -0.088 0.000 1.050 132 I CA -0.866 60.371 61.300 -0.105 0.000 1.245 132 I CB 0.580 38.534 38.000 -0.077 0.000 1.405 132 I HN -0.310 nan 8.210 nan 0.000 0.478 133 K N 6.623 126.971 120.400 -0.088 0.000 2.123 133 K HA 0.727 4.982 4.320 -0.108 0.000 0.259 133 K C -0.075 176.494 176.600 -0.052 0.000 0.960 133 K CA -0.464 55.788 56.287 -0.058 0.000 0.872 133 K CB 2.160 34.631 32.500 -0.048 0.000 1.079 133 K HN 0.643 nan 8.250 nan 0.000 0.440 134 I N -2.624 117.946 120.570 -0.001 0.000 3.516 134 I HA 0.849 4.954 4.170 -0.108 0.000 0.297 134 I C 0.271 176.431 176.117 0.072 0.000 1.139 134 I CA -1.042 60.299 61.300 0.067 0.000 1.020 134 I CB 1.819 39.905 38.000 0.143 0.000 1.341 134 I HN 0.484 nan 8.210 nan 0.000 0.490 135 G N 0.323 109.198 108.800 0.126 0.000 3.217 135 G HA2 0.461 4.356 3.960 -0.108 0.000 0.213 135 G HA3 0.461 4.356 3.960 -0.108 0.000 0.213 135 G C -1.437 173.525 174.900 0.105 0.000 1.294 135 G CA -0.809 44.335 45.100 0.073 0.000 0.987 135 G HN 0.653 nan 8.290 nan 0.000 0.584 136 K N 0.560 121.001 120.400 0.069 0.000 2.347 136 K HA 0.316 4.571 4.320 -0.108 0.000 0.262 136 K C -0.789 175.868 176.600 0.095 0.000 1.052 136 K CA -0.656 55.688 56.287 0.096 0.000 0.946 136 K CB 0.491 33.034 32.500 0.070 0.000 1.220 136 K HN 0.318 nan 8.250 nan 0.000 0.450 137 F N 2.844 122.771 119.950 -0.038 0.000 2.623 137 F HA 0.024 4.487 4.527 -0.106 0.000 0.386 137 F C 1.333 177.103 175.800 -0.049 0.000 1.068 137 F CA 1.995 59.924 58.000 -0.118 0.000 1.265 137 F CB 0.474 39.373 39.000 -0.169 0.000 1.026 137 F HN 0.892 nan 8.300 nan 0.000 0.568 138 G N 4.015 112.500 108.800 -0.526 0.000 2.198 138 G HA2 -0.310 3.585 3.960 -0.108 0.000 0.260 138 G HA3 -0.310 3.585 3.960 -0.108 0.000 0.260 138 G C -0.434 174.426 174.900 -0.067 0.000 1.025 138 G CA 0.168 45.097 45.100 -0.286 0.000 0.769 138 G HN 0.840 nan 8.290 nan 0.000 0.507 139 N N -1.198 117.469 118.700 -0.056 0.000 2.229 139 N HA 0.369 5.044 4.740 -0.108 0.000 0.298 139 N C -0.812 174.710 175.510 0.021 0.000 1.114 139 N CA -0.828 52.234 53.050 0.019 0.000 0.776 139 N CB 1.705 40.217 38.487 0.041 0.000 1.501 139 N HN 0.156 nan 8.380 nan 0.000 0.474 140 Y N 1.949 122.232 120.300 -0.028 0.000 2.721 140 Y HA 0.081 4.571 4.550 -0.101 0.000 0.329 140 Y C -0.477 175.413 175.900 -0.017 0.000 1.211 140 Y CA 0.612 58.696 58.100 -0.027 0.000 1.512 140 Y CB 0.273 38.722 38.460 -0.019 0.000 1.249 140 Y HN 0.376 nan 8.280 nan 0.000 0.549 141 M N 5.733 124.928 119.600 -0.675 0.000 2.465 141 M HA 0.265 4.680 4.480 -0.108 0.000 0.316 141 M C -1.057 174.862 176.300 -0.634 0.000 1.121 141 M CA -0.665 54.367 55.300 -0.446 0.000 0.934 141 M CB 2.023 34.484 32.600 -0.233 0.000 1.692 141 M HN 0.687 nan 8.290 nan 0.000 0.444 142 N N 2.271 120.800 118.700 -0.285 0.000 2.408 142 N HA 0.677 5.352 4.740 -0.108 0.000 0.280 142 N C -1.771 173.692 175.510 -0.077 0.000 1.002 142 N CA -0.409 52.554 53.050 -0.144 0.000 0.907 142 N CB 1.061 39.556 38.487 0.012 0.000 1.161 142 N HN 0.551 nan 8.380 nan 0.000 0.488 143 I N 2.114 122.655 120.570 -0.049 0.000 2.468 143 I HA 0.263 4.368 4.170 -0.108 0.000 0.284 143 I C -0.923 175.202 176.117 0.014 0.000 1.038 143 I CA -0.900 60.394 61.300 -0.010 0.000 1.083 143 I CB 1.638 39.647 38.000 0.015 0.000 1.223 143 I HN 0.343 nan 8.210 nan 0.000 0.443 144 D N 6.653 127.059 120.400 0.011 0.000 2.277 144 D HA 0.327 4.902 4.640 -0.108 0.000 0.249 144 D C -0.415 175.898 176.300 0.022 0.000 1.134 144 D CA -0.078 53.933 54.000 0.017 0.000 0.863 144 D CB 2.816 43.624 40.800 0.013 0.000 1.143 144 D HN 0.085 nan 8.370 nan 0.000 0.458 145 V N 2.423 122.357 119.914 0.033 0.000 2.483 145 V HA 0.160 4.215 4.120 -0.108 0.000 0.297 145 V C 0.268 176.381 176.094 0.032 0.000 1.027 145 V CA -0.638 61.687 62.300 0.041 0.000 0.855 145 V CB 2.039 33.911 31.823 0.081 0.000 0.995 145 V HN 0.476 nan 8.190 nan 0.000 0.424 146 T N 4.966 119.534 114.554 0.024 0.000 2.997 146 T HA 0.222 4.507 4.350 -0.108 0.000 0.311 146 T C 0.327 175.043 174.700 0.026 0.000 1.079 146 T CA -0.226 61.886 62.100 0.020 0.000 0.982 146 T CB -0.543 68.331 68.868 0.010 0.000 1.032 146 T HN 0.528 nan 8.240 nan 0.000 0.581 147 N N 3.556 122.273 118.700 0.029 0.000 2.452 147 N HA 0.043 4.718 4.740 -0.108 0.000 0.266 147 N C -0.417 175.106 175.510 0.021 0.000 1.175 147 N CA -0.020 53.048 53.050 0.030 0.000 0.945 147 N CB 0.999 39.504 38.487 0.030 0.000 1.063 147 N HN 0.544 nan 8.380 nan 0.000 0.472 148 D N 1.769 122.180 120.400 0.019 0.000 2.454 148 D HA 0.457 5.033 4.640 -0.108 0.000 0.225 148 D C 0.906 177.199 176.300 -0.013 0.000 1.081 148 D CA -0.209 53.800 54.000 0.015 0.000 0.864 148 D CB 0.124 40.953 40.800 0.047 0.000 1.040 148 D HN 0.720 nan 8.370 nan 0.000 0.517 149 G N 4.352 113.147 108.800 -0.007 0.000 2.906 149 G HA2 -0.129 3.767 3.960 -0.108 0.000 0.196 149 G HA3 -0.129 3.767 3.960 -0.108 0.000 0.196 149 G C -1.890 173.014 174.900 0.006 0.000 2.215 149 G CA -0.151 44.941 45.100 -0.013 0.000 1.518 149 G HN 0.627 nan 8.290 nan 0.000 0.495 150 P HA 0.757 nan 4.420 nan 0.000 0.281 150 P C -1.212 176.104 177.300 0.027 0.000 1.264 150 P CA -0.511 62.597 63.100 0.013 0.000 0.824 150 P CB 2.202 33.913 31.700 0.018 0.000 1.092 151 V N 1.089 121.015 119.914 0.019 0.000 2.409 151 V HA 0.290 4.346 4.120 -0.108 0.000 0.290 151 V C -0.280 175.837 176.094 0.039 0.000 1.017 151 V CA -0.275 62.055 62.300 0.050 0.000 0.841 151 V CB 1.558 33.408 31.823 0.046 0.000 1.003 151 V HN 0.693 nan 8.190 nan 0.000 0.426 152 T N 6.346 120.929 114.554 0.048 0.000 2.779 152 T HA 0.642 4.927 4.350 -0.108 0.000 0.280 152 T C -0.466 174.267 174.700 0.054 0.000 0.987 152 T CA -0.399 61.733 62.100 0.054 0.000 0.966 152 T CB 1.381 70.276 68.868 0.046 0.000 0.933 152 T HN 0.255 nan 8.240 nan 0.000 0.442 153 I N 3.318 123.930 120.570 0.070 0.000 2.465 153 I HA 0.378 4.483 4.170 -0.108 0.000 0.291 153 I C -0.885 175.307 176.117 0.126 0.000 1.014 153 I CA -1.063 60.276 61.300 0.065 0.000 1.093 153 I CB 1.670 39.683 38.000 0.022 0.000 1.267 153 I HN 0.681 nan 8.210 nan 0.000 0.431 154 Y N 7.051 127.354 120.300 0.005 0.000 2.377 154 Y HA 0.690 5.149 4.550 -0.151 0.000 0.339 154 Y C -0.824 175.094 175.900 0.030 0.000 1.011 154 Y CA -0.710 57.398 58.100 0.015 0.000 1.093 154 Y CB 1.535 39.991 38.460 -0.006 0.000 1.201 154 Y HN 0.411 nan 8.280 nan 0.000 0.455 155 I N 5.786 125.919 120.570 -0.727 0.000 2.512 155 I HA 0.220 4.326 4.170 -0.108 0.000 0.287 155 I C -1.451 174.270 176.117 -0.659 0.000 1.069 155 I CA -0.769 60.264 61.300 -0.446 0.000 1.056 155 I CB 1.865 39.805 38.000 -0.099 0.000 1.229 155 I HN 0.532 nan 8.210 nan 0.000 0.429 156 D N 4.492 124.675 120.400 -0.362 0.000 2.349 156 D HA 0.173 4.748 4.640 -0.108 0.000 0.232 156 D C 0.579 176.840 176.300 -0.066 0.000 1.071 156 D CA -0.208 53.692 54.000 -0.168 0.000 0.832 156 D CB 1.830 42.647 40.800 0.028 0.000 1.086 156 D HN 0.606 nan 8.370 nan 0.000 0.504 157 T N 1.260 115.792 114.554 -0.037 0.000 3.406 157 T HA 0.090 4.376 4.350 -0.108 0.000 0.244 157 T C 0.244 175.047 174.700 0.172 0.000 0.949 157 T CA -0.121 61.951 62.100 -0.047 0.000 0.926 157 T CB -0.419 68.435 68.868 -0.022 0.000 1.089 157 T HN 0.259 nan 8.240 nan 0.000 0.604 158 H N 0.659 119.663 119.070 -0.110 0.000 2.467 158 H HA 0.471 4.965 4.556 -0.103 0.000 0.275 158 H C -0.643 174.633 175.328 -0.087 0.000 1.131 158 H CA -1.091 54.897 56.048 -0.100 0.000 0.989 158 H CB 0.149 29.864 29.762 -0.077 0.000 1.696 158 H HN 0.521 nan 8.280 nan 0.000 0.574 159 D N 0.000 120.387 120.400 -0.021 0.000 6.856 159 D HA 0.000 4.575 4.640 -0.108 0.000 0.175 159 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 159 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683