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 3kob_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 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 0.000 176.354 176.300 0.089 0.000 1.140 1 M CA 0.000 55.442 55.300 0.237 0.000 0.988 1 M CB 0.000 32.740 32.600 0.234 0.000 1.302 2 R N 0.947 121.479 120.500 0.054 0.000 2.778 2 R HA 0.992 5.359 4.340 0.044 0.000 0.277 2 R C -1.119 175.128 176.300 -0.090 0.000 0.977 2 R CA -1.066 54.924 56.100 -0.184 0.000 0.950 2 R CB 2.569 32.695 30.300 -0.289 0.000 1.165 2 R HN 1.460 nan 8.270 nan 0.000 0.474 3 V N 1.944 121.746 119.914 -0.186 0.000 2.852 3 V HA 0.331 4.478 4.120 0.044 0.000 0.300 3 V C -1.489 174.622 176.094 0.029 0.000 1.205 3 V CA -0.659 61.633 62.300 -0.012 0.000 0.940 3 V CB 2.298 34.142 31.823 0.034 0.000 1.047 3 V HN 0.472 nan 8.190 nan 0.000 0.429 4 V N 7.741 127.760 119.914 0.175 0.000 2.472 4 V HA 0.612 4.758 4.120 0.044 0.000 0.290 4 V C -0.185 176.017 176.094 0.180 0.000 1.037 4 V CA -0.343 62.098 62.300 0.235 0.000 0.908 4 V CB 1.719 33.740 31.823 0.331 0.000 0.985 4 V HN 0.728 nan 8.190 nan 0.000 0.454 5 I N 4.914 125.560 120.570 0.126 0.000 2.447 5 I HA 0.485 4.681 4.170 0.044 0.000 0.287 5 I C -0.444 175.712 176.117 0.064 0.000 1.023 5 I CA -0.329 61.009 61.300 0.063 0.000 1.083 5 I CB 1.859 39.888 38.000 0.047 0.000 1.245 5 I HN 0.544 nan 8.210 nan 0.000 0.434 6 Q N 5.027 124.855 119.800 0.045 0.000 2.337 6 Q HA 0.507 4.873 4.340 0.044 0.000 0.270 6 Q C -0.660 175.334 176.000 -0.010 0.000 1.043 6 Q CA -0.912 54.914 55.803 0.038 0.000 0.794 6 Q CB 3.089 31.888 28.738 0.101 0.000 1.281 6 Q HN 0.457 nan 8.270 nan 0.000 0.446 7 R N 1.290 121.746 120.500 -0.073 0.000 2.543 7 R HA 0.447 4.813 4.340 0.044 0.000 0.277 7 R C -0.816 175.475 176.300 -0.014 0.000 1.074 7 R CA -0.102 55.923 56.100 -0.125 0.000 1.076 7 R CB 0.534 30.606 30.300 -0.380 0.000 0.993 7 R HN 0.504 nan 8.270 nan 0.000 0.459 8 V N 0.365 120.317 119.914 0.064 0.000 3.000 8 V HA 0.262 4.408 4.120 0.044 0.000 0.300 8 V C 0.072 176.187 176.094 0.035 0.000 1.251 8 V CA -1.097 61.228 62.300 0.043 0.000 0.972 8 V CB 2.139 33.977 31.823 0.025 0.000 1.065 8 V HN 0.799 nan 8.190 nan 0.000 0.431 9 K N 2.127 122.533 120.400 0.010 0.000 2.365 9 K HA 0.452 4.798 4.320 0.044 0.000 0.199 9 K C 0.819 177.386 176.600 -0.055 0.000 1.045 9 K CA 1.214 57.484 56.287 -0.028 0.000 0.962 9 K CB 0.117 32.610 32.500 -0.012 0.000 0.759 9 K HN 1.226 nan 8.250 nan 0.000 0.469 10 G N -0.479 108.301 108.800 -0.033 0.000 2.356 10 G HA2 0.558 4.544 3.960 0.044 0.000 0.294 10 G HA3 0.558 4.544 3.960 0.044 0.000 0.294 10 G C -2.024 172.866 174.900 -0.017 0.000 1.423 10 G CA -0.351 44.728 45.100 -0.035 0.000 0.806 10 G HN 0.124 nan 8.290 nan 0.000 0.527 11 A N -0.857 121.953 122.820 -0.017 0.000 2.604 11 A HA 0.821 5.168 4.320 0.044 0.000 0.295 11 A C -1.843 175.737 177.584 -0.007 0.000 1.067 11 A CA -0.488 51.545 52.037 -0.008 0.000 0.683 11 A CB 1.574 20.564 19.000 -0.016 0.000 1.281 11 A HN 1.152 nan 8.150 nan 0.000 0.407 12 I N 0.913 121.484 120.570 0.002 0.000 2.499 12 I HA 0.480 4.676 4.170 0.044 0.000 0.288 12 I C -0.787 175.333 176.117 0.005 0.000 1.048 12 I CA -0.126 61.176 61.300 0.002 0.000 1.062 12 I CB 1.961 39.965 38.000 0.005 0.000 1.238 12 I HN 0.602 nan 8.210 nan 0.000 0.426 13 L N 6.252 127.477 121.223 0.003 0.000 2.318 13 L HA 0.610 4.976 4.340 0.044 0.000 0.277 13 L C -0.749 176.125 176.870 0.006 0.000 1.008 13 L CA 0.097 54.938 54.840 0.002 0.000 0.846 13 L CB 0.708 42.767 42.059 0.001 0.000 1.220 13 L HN 0.637 nan 8.230 nan 0.000 0.423 14 S N 3.475 119.180 115.700 0.008 0.000 2.593 14 S HA 0.771 5.268 4.470 0.044 0.000 0.297 14 S C -0.448 174.168 174.600 0.027 0.000 1.112 14 S CA -0.695 57.519 58.200 0.022 0.000 1.043 14 S CB 2.137 65.356 63.200 0.031 0.000 1.054 14 S HN 0.490 nan 8.310 nan 0.000 0.516 15 V N -2.191 117.752 119.914 0.048 0.000 3.074 15 V HA 1.004 5.150 4.120 0.044 0.000 0.314 15 V C 0.257 176.413 176.094 0.104 0.000 1.117 15 V CA -1.209 61.137 62.300 0.077 0.000 1.014 15 V CB 0.859 32.719 31.823 0.062 0.000 1.057 15 V HN 1.097 nan 8.190 nan 0.000 0.438 28 E N 2.463 122.686 120.200 0.038 0.000 2.171 28 E HA 0.558 4.934 4.350 0.044 0.000 0.271 28 E C -0.855 175.764 176.600 0.030 0.000 0.916 28 E CA -0.621 55.797 56.400 0.030 0.000 0.774 28 E CB 1.832 31.547 29.700 0.026 0.000 1.128 28 E HN 0.651 nan 8.360 nan 0.000 0.403 29 I N 4.262 124.847 120.570 0.024 0.000 2.993 29 I HA -0.068 4.128 4.170 0.044 0.000 0.286 29 I C 1.374 177.503 176.117 0.020 0.000 1.215 29 I CA 0.583 61.895 61.300 0.021 0.000 1.393 29 I CB 0.523 38.532 38.000 0.015 0.000 1.371 29 I HN 0.669 nan 8.210 nan 0.000 0.602 30 I N -1.137 119.444 120.570 0.018 0.000 4.864 30 I HA 0.307 4.503 4.170 0.044 0.000 0.337 30 I C -0.112 176.013 176.117 0.014 0.000 1.283 30 I CA -0.024 61.288 61.300 0.019 0.000 1.350 30 I CB 0.716 38.733 38.000 0.027 0.000 1.412 30 I HN 0.301 nan 8.210 nan 0.000 0.487 31 S N 1.046 116.752 115.700 0.009 0.000 2.566 31 S HA 0.522 5.018 4.470 0.044 0.000 0.273 31 S C -0.983 173.614 174.600 -0.005 0.000 1.157 31 S CA -0.610 57.590 58.200 0.001 0.000 0.938 31 S CB 2.319 65.520 63.200 0.001 0.000 1.087 31 S HN 0.244 nan 8.310 nan 0.000 0.474 32 E N 1.822 122.016 120.200 -0.010 0.000 2.277 32 E HA 0.722 5.099 4.350 0.044 0.000 0.266 32 E C -0.968 175.618 176.600 -0.023 0.000 0.901 32 E CA -0.894 55.497 56.400 -0.015 0.000 0.782 32 E CB 2.101 31.793 29.700 -0.012 0.000 1.228 32 E HN 0.670 nan 8.360 nan 0.000 0.424 33 I N -1.214 119.339 120.570 -0.028 0.000 2.722 33 I HA 0.512 4.708 4.170 0.044 0.000 0.295 33 I C 0.014 176.103 176.117 -0.047 0.000 1.161 33 I CA -1.056 60.222 61.300 -0.037 0.000 1.032 33 I CB 1.673 39.650 38.000 -0.039 0.000 1.244 33 I HN 0.163 nan 8.210 nan 0.000 0.421 34 K N 3.059 123.423 120.400 -0.060 0.000 3.323 34 K HA 0.297 4.643 4.320 0.044 0.000 0.227 34 K C 0.250 176.748 176.600 -0.169 0.000 1.136 34 K CA -0.182 56.051 56.287 -0.090 0.000 1.540 34 K CB -0.365 32.090 32.500 -0.075 0.000 2.096 34 K HN 0.682 nan 8.250 nan 0.000 0.579 35 N N 0.251 118.749 118.700 -0.337 0.000 2.326 35 N HA 0.191 4.958 4.740 0.044 0.000 0.239 35 N C 0.723 175.917 175.510 -0.528 0.000 1.301 35 N CA 0.937 53.636 53.050 -0.585 0.000 0.909 35 N CB 0.459 38.249 38.487 -1.163 0.000 1.156 35 N HN 0.594 nan 8.380 nan 0.000 0.462 36 G N -0.740 107.903 108.800 -0.260 0.000 2.225 36 G HA2 0.008 3.994 3.960 0.044 0.000 0.203 36 G HA3 0.008 3.994 3.960 0.044 0.000 0.203 36 G C -1.686 173.427 174.900 0.355 0.000 1.335 36 G CA -0.788 44.398 45.100 0.144 0.000 1.183 36 G HN 0.405 nan 8.290 nan 0.000 0.488 37 L N 0.215 121.574 121.223 0.226 0.000 2.371 37 L HA 0.851 5.218 4.340 0.044 0.000 0.262 37 L C -0.438 176.426 176.870 -0.009 0.000 1.006 37 L CA -0.963 53.956 54.840 0.131 0.000 0.818 37 L CB 2.332 44.486 42.059 0.159 0.000 1.354 37 L HN 0.744 nan 8.230 nan 0.000 0.415 38 I N 0.755 121.274 120.570 -0.086 0.000 2.569 38 I HA 0.561 4.757 4.170 0.044 0.000 0.296 38 I C -1.269 174.630 176.117 -0.363 0.000 1.028 38 I CA -0.179 60.965 61.300 -0.260 0.000 1.082 38 I CB 1.539 39.353 38.000 -0.309 0.000 1.264 38 I HN 0.649 nan 8.210 nan 0.000 0.429 39 C N 6.859 125.876 119.300 -0.471 0.000 2.383 39 C HA 0.490 4.976 4.460 0.044 0.000 0.330 39 C C -0.595 174.147 174.990 -0.414 0.000 1.168 39 C CA -0.877 57.941 59.018 -0.335 0.000 1.374 39 C CB -0.354 27.313 27.740 -0.122 0.000 2.014 39 C HN 0.518 nan 8.230 nan 0.000 0.439 40 F N 3.524 123.495 119.950 0.035 0.000 2.420 40 F HA 0.565 5.093 4.527 0.001 0.000 0.352 40 F C 0.133 175.969 175.800 0.061 0.000 1.108 40 F CA -0.713 57.307 58.000 0.033 0.000 1.162 40 F CB 0.562 39.555 39.000 -0.012 0.000 1.118 40 F HN 0.443 nan 8.300 nan 0.000 0.510 41 L N 3.357 124.721 121.223 0.234 0.000 2.376 41 L HA 0.865 5.232 4.340 0.044 0.000 0.275 41 L C -0.422 176.600 176.870 0.252 0.000 0.987 41 L CA -0.307 54.670 54.840 0.228 0.000 0.828 41 L CB 1.611 43.836 42.059 0.275 0.000 1.249 41 L HN 0.599 nan 8.230 nan 0.000 0.409 42 G N 5.715 114.639 108.800 0.207 0.000 2.368 42 G HA2 0.589 4.575 3.960 0.044 0.000 0.320 42 G HA3 0.589 4.575 3.960 0.044 0.000 0.320 42 G C -0.747 174.465 174.900 0.520 0.000 1.158 42 G CA -0.532 44.746 45.100 0.296 0.000 0.912 42 G HN 0.652 nan 8.290 nan 0.000 0.456 43 I N 3.039 123.923 120.570 0.523 0.000 2.325 43 I HA 0.135 4.331 4.170 0.044 0.000 0.291 43 I C 0.535 176.803 176.117 0.253 0.000 1.019 43 I CA -0.789 60.741 61.300 0.383 0.000 1.302 43 I CB 0.879 39.017 38.000 0.230 0.000 1.401 43 I HN 0.466 nan 8.210 nan 0.000 0.485 44 H N 7.096 126.130 119.070 -0.061 0.000 2.683 44 H HA 0.126 4.706 4.556 0.041 0.000 0.339 44 H C 1.078 176.194 175.328 -0.352 0.000 1.081 44 H CA 0.435 56.076 56.048 -0.678 0.000 1.432 44 H CB 1.282 30.718 29.762 -0.543 0.000 1.462 44 H HN 0.747 nan 8.280 nan 0.000 0.557 45 K N 3.974 124.043 120.400 -0.551 0.000 2.259 45 K HA -0.221 4.126 4.320 0.044 0.000 0.206 45 K C 1.108 177.701 176.600 -0.012 0.000 1.044 45 K CA 2.157 58.297 56.287 -0.244 0.000 0.931 45 K CB -0.412 31.906 32.500 -0.304 0.000 0.726 45 K HN 0.707 nan 8.250 nan 0.000 0.467 46 N N 0.616 119.489 118.700 0.287 0.000 2.214 46 N HA 0.053 4.819 4.740 0.044 0.000 0.214 46 N C -0.908 174.646 175.510 0.074 0.000 1.132 46 N CA -0.233 52.919 53.050 0.170 0.000 0.856 46 N CB 0.498 39.105 38.487 0.200 0.000 1.020 46 N HN 0.432 nan 8.380 nan 0.000 0.509 47 D N 1.486 121.883 120.400 -0.005 0.000 2.417 47 D HA 0.003 4.669 4.640 0.044 0.000 0.250 47 D C 0.880 177.243 176.300 0.105 0.000 1.166 47 D CA 0.445 54.450 54.000 0.008 0.000 0.881 47 D CB 1.053 41.804 40.800 -0.083 0.000 1.164 47 D HN 0.226 nan 8.370 nan 0.000 0.467 48 T N -0.369 114.311 114.554 0.210 0.000 2.788 48 T HA 0.005 4.382 4.350 0.044 0.000 0.287 48 T C 1.489 176.495 174.700 0.509 0.000 1.007 48 T CA -0.875 61.416 62.100 0.318 0.000 1.005 48 T CB 1.027 70.013 68.868 0.197 0.000 1.012 48 T HN 0.553 nan 8.240 nan 0.000 0.530 49 W N 1.007 122.469 121.300 0.270 0.000 2.350 49 W HA -0.169 4.520 4.660 0.049 0.000 0.289 49 W C 1.487 178.070 176.519 0.108 0.000 1.215 49 W CA 1.487 58.913 57.345 0.135 0.000 1.236 49 W CB -0.107 29.371 29.460 0.030 0.000 1.130 49 W HN 0.751 nan 8.180 nan 0.000 0.541 50 E N 0.596 120.850 120.200 0.089 0.000 2.097 50 E HA -0.245 4.131 4.350 0.044 0.000 0.196 50 E C 1.584 178.155 176.600 -0.047 0.000 1.000 50 E CA 1.689 58.075 56.400 -0.022 0.000 0.804 50 E CB -0.950 28.779 29.700 0.049 0.000 0.740 50 E HN 0.435 nan 8.360 nan 0.000 0.454 51 D N 0.440 120.873 120.400 0.054 0.000 2.144 51 D HA -0.125 4.542 4.640 0.044 0.000 0.199 51 D C 1.787 178.127 176.300 0.066 0.000 0.984 51 D CA 1.310 55.373 54.000 0.105 0.000 0.834 51 D CB 0.049 40.971 40.800 0.204 0.000 0.955 51 D HN 0.131 nan 8.370 nan 0.000 0.465 52 A N 1.479 124.268 122.820 -0.052 0.000 1.829 52 A HA -0.187 4.159 4.320 0.044 0.000 0.216 52 A C 2.431 179.764 177.584 -0.419 0.000 1.207 52 A CA 1.283 53.132 52.037 -0.314 0.000 0.622 52 A CB -1.140 17.325 19.000 -0.893 0.000 0.846 52 A HN 0.193 nan 8.150 nan 0.000 0.447 53 L N -2.058 118.769 121.223 -0.659 0.000 2.113 53 L HA -0.329 4.037 4.340 0.044 0.000 0.221 53 L C 2.597 179.323 176.870 -0.241 0.000 1.084 53 L CA 2.465 57.024 54.840 -0.468 0.000 0.787 53 L CB -0.960 40.868 42.059 -0.385 0.000 0.893 53 L HN 0.612 nan 8.230 nan 0.000 0.440 54 Y N 0.030 120.203 120.300 -0.212 0.000 2.224 54 Y HA -0.249 4.324 4.550 0.038 0.000 0.289 54 Y C 2.459 178.291 175.900 -0.113 0.000 1.146 54 Y CA 1.334 59.359 58.100 -0.125 0.000 1.182 54 Y CB 0.150 38.565 38.460 -0.074 0.000 0.983 54 Y HN -0.011 nan 8.280 nan 0.000 0.524 55 I N 0.391 121.002 120.570 0.068 0.000 2.072 55 I HA -0.329 3.867 4.170 0.044 0.000 0.235 55 I C 2.424 178.493 176.117 -0.080 0.000 1.058 55 I CA 1.637 62.965 61.300 0.046 0.000 1.320 55 I CB -1.384 36.665 38.000 0.082 0.000 1.047 55 I HN 0.291 nan 8.210 nan 0.000 0.397 56 I N 0.536 120.939 120.570 -0.279 0.000 2.091 56 I HA -0.418 3.778 4.170 0.044 0.000 0.240 56 I C 2.838 178.766 176.117 -0.315 0.000 1.046 56 I CA 1.985 62.928 61.300 -0.595 0.000 1.306 56 I CB -0.718 36.703 38.000 -0.966 0.000 1.018 56 I HN 0.308 nan 8.210 nan 0.000 0.404 57 R N 1.472 121.797 120.500 -0.292 0.000 2.115 57 R HA -0.231 4.135 4.340 0.044 0.000 0.239 57 R C 2.312 178.495 176.300 -0.196 0.000 1.133 57 R CA 1.867 57.826 56.100 -0.235 0.000 0.935 57 R CB -0.172 29.963 30.300 -0.275 0.000 0.853 57 R HN 0.161 nan 8.270 nan 0.000 0.433 58 K N 0.154 120.405 120.400 -0.248 0.000 2.283 58 K HA -0.075 4.271 4.320 0.044 0.000 0.202 58 K C 2.088 178.662 176.600 -0.043 0.000 1.048 58 K CA 0.960 57.133 56.287 -0.190 0.000 0.948 58 K CB -0.389 31.953 32.500 -0.263 0.000 0.742 58 K HN 0.349 nan 8.250 nan 0.000 0.458 59 C N 0.545 119.856 119.300 0.018 0.000 2.489 59 C HA 0.003 4.490 4.460 0.044 0.000 0.279 59 C C 2.763 177.831 174.990 0.130 0.000 1.266 59 C CA 0.338 59.433 59.018 0.129 0.000 1.707 59 C CB -0.835 27.085 27.740 0.300 0.000 2.059 59 C HN 0.371 nan 8.230 nan 0.000 0.481 60 L N 1.112 122.398 121.223 0.105 0.000 2.017 60 L HA -0.128 4.239 4.340 0.044 0.000 0.208 60 L C 2.135 179.004 176.870 -0.002 0.000 1.073 60 L CA 1.431 56.292 54.840 0.035 0.000 0.745 60 L CB -0.689 41.356 42.059 -0.024 0.000 0.894 60 L HN 0.443 nan 8.230 nan 0.000 0.432 61 N N -0.045 118.642 118.700 -0.020 0.000 2.446 61 N HA 0.076 4.843 4.740 0.044 0.000 0.179 61 N C 0.574 176.095 175.510 0.018 0.000 1.054 61 N CA 0.229 53.265 53.050 -0.024 0.000 0.905 61 N CB 0.113 38.564 38.487 -0.060 0.000 0.973 61 N HN 0.226 nan 8.380 nan 0.000 0.448 62 L N 2.142 123.389 121.223 0.040 0.000 2.534 62 L HA 0.008 4.374 4.340 0.044 0.000 0.271 62 L C 0.449 177.403 176.870 0.140 0.000 1.178 62 L CA 0.237 55.120 54.840 0.072 0.000 0.907 62 L CB 0.316 42.413 42.059 0.064 0.000 1.164 62 L HN -0.174 nan 8.230 nan 0.000 0.482 63 R N 5.636 126.224 120.500 0.148 0.000 2.308 63 R HA 0.218 4.585 4.340 0.044 0.000 0.325 63 R C 0.314 176.766 176.300 0.254 0.000 1.161 63 R CA -0.094 56.126 56.100 0.200 0.000 1.022 63 R CB 0.348 30.743 30.300 0.159 0.000 1.091 63 R HN 0.650 nan 8.270 nan 0.000 0.497 64 L N 0.839 122.196 121.223 0.223 0.000 2.731 64 L HA 0.296 4.662 4.340 0.044 0.000 0.240 64 L C 0.192 176.874 176.870 -0.314 0.000 1.120 64 L CA -0.261 54.581 54.840 0.002 0.000 0.913 64 L CB 0.325 42.255 42.059 -0.216 0.000 1.213 64 L HN 0.446 nan 8.230 nan 0.000 0.515 65 W N 1.753 123.019 121.300 -0.055 0.000 2.433 65 W HA 0.298 4.991 4.660 0.056 0.000 0.315 65 W C -0.286 176.128 176.519 -0.175 0.000 1.087 65 W CA -0.923 56.348 57.345 -0.123 0.000 1.205 65 W CB 1.122 30.574 29.460 -0.013 0.000 1.288 65 W HN -0.023 nan 8.180 nan 0.000 0.504 66 N N 3.454 122.102 118.700 -0.086 0.000 2.447 66 N HA -0.072 4.695 4.740 0.044 0.000 0.263 66 N C -0.093 175.431 175.510 0.022 0.000 1.226 66 N CA 0.557 53.553 53.050 -0.090 0.000 0.906 66 N CB 0.368 38.764 38.487 -0.152 0.000 1.060 66 N HN 0.271 nan 8.380 nan 0.000 0.468 67 N N 2.658 121.366 118.700 0.013 0.000 2.540 67 N HA 0.156 4.923 4.740 0.044 0.000 0.275 67 N C -0.877 174.634 175.510 0.001 0.000 1.053 67 N CA -0.145 52.913 53.050 0.013 0.000 0.876 67 N CB 0.863 39.358 38.487 0.013 0.000 1.284 67 N HN 0.399 nan 8.380 nan 0.000 0.518 68 D N 1.624 122.023 120.400 -0.002 0.000 4.221 68 D HA -0.202 4.464 4.640 0.044 0.000 0.154 68 D C 0.256 176.555 176.300 -0.002 0.000 0.934 68 D CA 0.485 54.483 54.000 -0.002 0.000 1.039 68 D CB -0.704 40.095 40.800 -0.001 0.000 0.589 68 D HN 0.610 nan 8.370 nan 0.000 0.624 69 N N 0.569 119.270 118.700 0.001 0.000 2.398 69 N HA 0.034 4.800 4.740 0.044 0.000 0.188 69 N C -0.219 175.296 175.510 0.008 0.000 1.122 69 N CA 0.513 53.566 53.050 0.004 0.000 0.866 69 N CB 0.102 38.593 38.487 0.007 0.000 0.970 69 N HN 0.107 nan 8.380 nan 0.000 0.462 70 K N 0.664 121.069 120.400 0.008 0.000 2.143 70 K HA 0.213 4.559 4.320 0.044 0.000 0.272 70 K C 0.138 176.736 176.600 -0.003 0.000 1.001 70 K CA -0.261 56.037 56.287 0.017 0.000 0.915 70 K CB 1.102 33.618 32.500 0.026 0.000 1.047 70 K HN 0.028 nan 8.250 nan 0.000 0.458 71 T N -1.246 113.313 114.554 0.008 0.000 2.918 71 T HA 0.438 4.814 4.350 0.044 0.000 0.286 71 T C -0.671 174.045 174.700 0.027 0.000 1.026 71 T CA -0.767 61.281 62.100 -0.087 0.000 1.031 71 T CB 0.237 69.056 68.868 -0.082 0.000 1.046 71 T HN 0.659 nan 8.240 nan 0.000 0.479 72 W N 1.345 122.662 121.300 0.029 0.000 6.544 72 W HA -0.134 4.545 4.660 0.030 0.000 0.423 72 W C 0.385 176.925 176.519 0.035 0.000 1.688 72 W CA 1.028 58.385 57.345 0.020 0.000 1.082 72 W CB -1.637 27.824 29.460 0.001 0.000 2.917 72 W HN 1.049 nan 8.180 nan 0.000 1.481 73 D N -0.452 120.045 120.400 0.162 0.000 2.559 73 D HA 0.043 4.710 4.640 0.044 0.000 0.296 73 D C 0.607 176.973 176.300 0.110 0.000 1.118 73 D CA 0.621 54.693 54.000 0.120 0.000 0.967 73 D CB 0.409 41.253 40.800 0.074 0.000 1.607 73 D HN -0.150 nan 8.370 nan 0.000 0.493 74 K N 1.525 122.004 120.400 0.132 0.000 2.206 74 K HA 0.324 4.670 4.320 0.044 0.000 0.264 74 K C -0.245 176.490 176.600 0.224 0.000 0.967 74 K CA -0.660 55.697 56.287 0.116 0.000 0.844 74 K CB 1.658 34.184 32.500 0.044 0.000 1.099 74 K HN 0.305 nan 8.250 nan 0.000 0.441 75 N N 0.377 119.159 118.700 0.136 0.000 2.413 75 N HA 0.011 4.777 4.740 0.044 0.000 0.266 75 N C 0.853 176.415 175.510 0.086 0.000 1.238 75 N CA -0.533 52.629 53.050 0.187 0.000 0.972 75 N CB 0.358 38.894 38.487 0.080 0.000 1.210 75 N HN 0.161 nan 8.380 nan 0.000 0.547 76 V N 0.240 120.250 119.914 0.160 0.000 2.490 76 V HA -0.161 3.986 4.120 0.044 0.000 0.250 76 V C 2.070 178.018 176.094 -0.243 0.000 1.061 76 V CA 1.840 64.136 62.300 -0.005 0.000 1.064 76 V CB -0.662 31.288 31.823 0.211 0.000 0.670 76 V HN 0.691 nan 8.190 nan 0.000 0.461 77 K N -0.558 119.636 120.400 -0.344 0.000 2.116 77 K HA -0.104 4.242 4.320 0.044 0.000 0.203 77 K C 1.793 178.211 176.600 -0.303 0.000 1.052 77 K CA 1.423 57.374 56.287 -0.559 0.000 0.952 77 K CB -0.291 31.855 32.500 -0.591 0.000 0.729 77 K HN 0.524 nan 8.250 nan 0.000 0.446 78 D N 1.560 121.821 120.400 -0.232 0.000 2.156 78 D HA -0.211 4.455 4.640 0.044 0.000 0.190 78 D C 1.786 177.916 176.300 -0.283 0.000 0.998 78 D CA 1.385 55.266 54.000 -0.199 0.000 0.842 78 D CB -0.547 40.165 40.800 -0.147 0.000 0.974 78 D HN 0.143 nan 8.370 nan 0.000 0.447 79 L N -0.023 120.921 121.223 -0.465 0.000 2.622 79 L HA 0.016 4.382 4.340 0.044 0.000 0.233 79 L C 0.460 176.850 176.870 -0.800 0.000 1.156 79 L CA 0.060 54.458 54.840 -0.737 0.000 0.866 79 L CB -0.729 40.578 42.059 -1.253 0.000 0.980 79 L HN 0.152 nan 8.230 nan 0.000 0.448 80 N N 0.148 118.576 118.700 -0.452 0.000 2.725 80 N HA -0.203 4.563 4.740 0.044 0.000 0.256 80 N C -1.194 174.318 175.510 0.004 0.000 1.087 80 N CA 0.425 53.398 53.050 -0.130 0.000 0.690 80 N CB -0.565 37.871 38.487 -0.086 0.000 0.891 80 N HN 0.168 nan 8.380 nan 0.000 0.553 81 Y N 0.347 120.659 120.300 0.021 0.000 2.630 81 Y HA 0.492 5.069 4.550 0.045 0.000 0.337 81 Y C 0.895 176.871 175.900 0.126 0.000 1.051 81 Y CA -0.955 57.127 58.100 -0.032 0.000 1.121 81 Y CB 0.928 39.242 38.460 -0.243 0.000 1.299 81 Y HN 0.109 nan 8.280 nan 0.000 0.498 82 E N 0.371 120.701 120.200 0.217 0.000 2.254 82 E HA 0.667 5.043 4.350 0.044 0.000 0.261 82 E C -1.548 175.125 176.600 0.121 0.000 1.051 82 E CA -0.695 55.785 56.400 0.134 0.000 0.902 82 E CB 1.241 30.955 29.700 0.023 0.000 1.168 82 E HN 0.225 nan 8.360 nan 0.000 0.423 83 L N 1.422 122.672 121.223 0.045 0.000 2.410 83 L HA 0.399 4.765 4.340 0.044 0.000 0.270 83 L C -1.509 175.282 176.870 -0.132 0.000 0.983 83 L CA -0.541 54.273 54.840 -0.043 0.000 0.822 83 L CB 1.537 43.541 42.059 -0.092 0.000 1.285 83 L HN 0.342 nan 8.230 nan 0.000 0.409 84 L N 4.895 126.029 121.223 -0.148 0.000 2.305 84 L HA 0.673 5.040 4.340 0.044 0.000 0.284 84 L C -1.145 175.601 176.870 -0.206 0.000 1.013 84 L CA -0.135 54.613 54.840 -0.154 0.000 0.819 84 L CB 1.060 43.048 42.059 -0.118 0.000 1.227 84 L HN 0.336 nan 8.230 nan 0.000 0.417 85 I N 7.023 127.493 120.570 -0.166 0.000 2.359 85 I HA 0.334 4.531 4.170 0.044 0.000 0.284 85 I C -0.538 175.643 176.117 0.107 0.000 1.018 85 I CA -0.499 60.723 61.300 -0.129 0.000 1.173 85 I CB 1.365 39.197 38.000 -0.278 0.000 1.326 85 I HN 0.271 nan 8.210 nan 0.000 0.462 86 V N 4.951 124.900 119.914 0.058 0.000 2.334 86 V HA 0.265 4.411 4.120 0.044 0.000 0.281 86 V C 0.649 176.865 176.094 0.203 0.000 1.016 86 V CA -0.553 61.821 62.300 0.123 0.000 0.832 86 V CB 1.671 33.524 31.823 0.051 0.000 0.999 86 V HN 0.809 nan 8.190 nan 0.000 0.439 87 S N 4.057 119.850 115.700 0.155 0.000 2.531 87 S HA 0.343 4.839 4.470 0.044 0.000 0.279 87 S C -0.240 174.366 174.600 0.010 0.000 1.305 87 S CA -0.106 58.163 58.200 0.115 0.000 1.058 87 S CB 0.521 63.645 63.200 -0.127 0.000 0.899 87 S HN 0.805 nan 8.310 nan 0.000 0.493 88 Q N 4.219 124.063 119.800 0.072 0.000 2.878 88 Q HA 0.305 4.671 4.340 0.044 0.000 0.232 88 Q C 0.061 176.024 176.000 -0.062 0.000 0.893 88 Q CA -0.537 55.229 55.803 -0.063 0.000 0.742 88 Q CB 0.135 28.879 28.738 0.009 0.000 1.354 88 Q HN 0.787 nan 8.270 nan 0.000 0.466 89 F N 0.595 120.496 119.950 -0.082 0.000 2.293 89 F HA 0.016 4.581 4.527 0.063 0.000 0.300 89 F C 1.722 177.482 175.800 -0.068 0.000 1.086 89 F CA 1.251 59.237 58.000 -0.023 0.000 1.375 89 F CB -0.784 38.148 39.000 -0.113 0.000 1.045 89 F HN 0.440 nan 8.300 nan 0.000 0.516 90 T N -1.113 112.918 114.554 -0.871 0.000 2.996 90 T HA -0.124 4.252 4.350 0.044 0.000 0.271 90 T C 1.793 176.418 174.700 -0.125 0.000 1.126 90 T CA 1.214 62.957 62.100 -0.594 0.000 1.103 90 T CB -1.003 67.422 68.868 -0.738 0.000 0.870 90 T HN 0.533 nan 8.240 nan 0.000 0.528 91 L N -0.899 120.236 121.223 -0.146 0.000 2.131 91 L HA 0.093 4.459 4.340 0.044 0.000 0.210 91 L C 1.246 177.970 176.870 -0.243 0.000 1.092 91 L CA 1.075 55.807 54.840 -0.181 0.000 0.759 91 L CB -0.359 41.557 42.059 -0.239 0.000 0.903 91 L HN 0.282 nan 8.230 nan 0.000 0.435 92 F N -0.093 119.964 119.950 0.179 0.000 2.777 92 F HA 0.222 4.790 4.527 0.069 0.000 0.291 92 F C 1.420 177.421 175.800 0.334 0.000 1.187 92 F CA -0.632 57.495 58.000 0.212 0.000 1.406 92 F CB -0.551 38.558 39.000 0.182 0.000 0.982 92 F HN -0.155 nan 8.300 nan 0.000 0.509 93 G N 1.117 110.184 108.800 0.444 0.000 2.439 93 G HA2 -0.016 3.970 3.960 0.044 0.000 0.298 93 G HA3 -0.016 3.970 3.960 0.044 0.000 0.298 93 G C -0.112 174.872 174.900 0.140 0.000 1.044 93 G CA -0.398 44.949 45.100 0.412 0.000 1.168 93 G HN 0.140 nan 8.290 nan 0.000 0.433 94 N N 1.654 120.388 118.700 0.057 0.000 2.411 94 N HA 0.139 4.906 4.740 0.044 0.000 0.259 94 N C 1.240 176.727 175.510 -0.038 0.000 1.103 94 N CA 0.121 53.188 53.050 0.028 0.000 0.954 94 N CB 1.349 39.859 38.487 0.039 0.000 1.085 94 N HN 0.403 nan 8.380 nan 0.000 0.485 95 T N -0.433 114.109 114.554 -0.020 0.000 3.043 95 T HA 0.169 4.545 4.350 0.044 0.000 0.272 95 T C 1.678 176.362 174.700 -0.026 0.000 0.990 95 T CA 0.561 62.640 62.100 -0.035 0.000 0.897 95 T CB -0.043 68.806 68.868 -0.030 0.000 1.111 95 T HN 0.383 nan 8.240 nan 0.000 0.529 96 K N 2.092 122.484 120.400 -0.014 0.000 2.074 96 K HA -0.044 4.302 4.320 0.044 0.000 0.209 96 K C 1.217 177.811 176.600 -0.011 0.000 1.048 96 K CA 1.964 58.246 56.287 -0.009 0.000 0.926 96 K CB -0.774 31.729 32.500 0.004 0.000 0.713 96 K HN 0.853 nan 8.250 nan 0.000 0.444 97 K N -1.716 118.676 120.400 -0.013 0.000 2.545 97 K HA 0.515 4.861 4.320 0.044 0.000 0.252 97 K C -0.112 176.475 176.600 -0.022 0.000 0.948 97 K CA 0.063 56.342 56.287 -0.013 0.000 0.827 97 K CB 1.014 33.511 32.500 -0.006 0.000 1.128 97 K HN 0.891 nan 8.250 nan 0.000 0.429 98 G N 2.131 110.917 108.800 -0.023 0.000 2.570 98 G HA2 -0.172 3.815 3.960 0.044 0.000 0.686 98 G HA3 -0.172 3.815 3.960 0.044 0.000 0.686 98 G C -0.673 174.206 174.900 -0.035 0.000 1.257 98 G CA -0.430 44.653 45.100 -0.030 0.000 0.846 98 G HN 0.702 nan 8.290 nan 0.000 0.627 99 N N -0.760 117.919 118.700 -0.035 0.000 2.197 99 N HA 0.056 4.823 4.740 0.044 0.000 0.201 99 N C 0.619 176.105 175.510 -0.040 0.000 1.148 99 N CA -0.136 52.894 53.050 -0.033 0.000 0.883 99 N CB 0.468 38.941 38.487 -0.023 0.000 1.012 99 N HN 0.442 nan 8.380 nan 0.000 0.507 100 K N 2.675 123.043 120.400 -0.053 0.000 2.284 100 K HA 0.259 4.605 4.320 0.044 0.000 0.287 100 K C -2.575 173.936 176.600 -0.149 0.000 1.081 100 K CA -1.787 54.455 56.287 -0.075 0.000 0.910 100 K CB 0.860 33.321 32.500 -0.065 0.000 1.088 100 K HN -0.154 nan 8.250 nan 0.000 0.478 101 P HA -0.002 nan 4.420 nan 0.000 0.269 101 P C -1.234 175.608 177.300 -0.764 0.000 1.209 101 P CA -0.113 62.784 63.100 -0.339 0.000 0.776 101 P CB 0.579 32.173 31.700 -0.177 0.000 0.876 102 D N 1.643 121.651 120.400 -0.654 0.000 2.454 102 D HA 0.251 4.917 4.640 0.044 0.000 0.247 102 D C -0.946 175.077 176.300 -0.461 0.000 1.129 102 D CA -0.469 53.175 54.000 -0.595 0.000 0.877 102 D CB -0.042 40.623 40.800 -0.224 0.000 1.082 102 D HN 0.053 nan 8.370 nan 0.000 0.537 103 F N 2.597 122.482 119.950 -0.109 0.000 2.974 103 F HA 0.230 4.781 4.527 0.040 0.000 0.292 103 F C 1.572 177.307 175.800 -0.108 0.000 1.209 103 F CA -0.479 57.514 58.000 -0.011 0.000 1.366 103 F CB -0.102 38.948 39.000 0.083 0.000 1.033 103 F HN 0.508 nan 8.300 nan 0.000 0.516 104 H N -0.140 118.983 119.070 0.089 0.000 2.512 104 H HA 0.123 4.706 4.556 0.045 0.000 0.279 104 H C 1.838 177.121 175.328 -0.076 0.000 0.999 104 H CA 0.923 56.974 56.048 0.004 0.000 1.283 104 H CB 0.296 30.047 29.762 -0.017 0.000 1.421 104 H HN 0.308 nan 8.280 nan 0.000 0.554 105 L N 0.048 121.273 121.223 0.003 0.000 2.552 105 L HA 0.181 4.548 4.340 0.044 0.000 0.227 105 L C 1.451 177.945 176.870 -0.626 0.000 1.146 105 L CA 0.251 54.890 54.840 -0.334 0.000 0.858 105 L CB -0.528 41.365 42.059 -0.276 0.000 0.969 105 L HN -0.010 nan 8.230 nan 0.000 0.451 106 A N 0.313 122.986 122.820 -0.245 0.000 2.371 106 A HA 0.323 4.669 4.320 0.044 0.000 0.257 106 A C 0.395 177.874 177.584 -0.176 0.000 1.089 106 A CA -0.348 51.582 52.037 -0.177 0.000 0.794 106 A CB 0.221 19.281 19.000 0.100 0.000 1.029 106 A HN 0.186 nan 8.150 nan 0.000 0.488 107 K N 1.382 121.706 120.400 -0.125 0.000 2.205 107 K HA 0.098 4.444 4.320 0.044 0.000 0.279 107 K C 0.217 176.804 176.600 -0.022 0.000 1.027 107 K CA -0.440 55.800 56.287 -0.079 0.000 0.932 107 K CB 0.533 32.993 32.500 -0.066 0.000 1.032 107 K HN 0.806 nan 8.250 nan 0.000 0.466 108 E N 4.818 125.006 120.200 -0.021 0.000 2.529 108 E HA -0.063 4.313 4.350 0.044 0.000 0.259 108 E C -1.920 174.714 176.600 0.056 0.000 0.966 108 E CA -1.044 55.354 56.400 -0.005 0.000 0.937 108 E CB 0.912 30.612 29.700 0.000 0.000 0.923 108 E HN 0.401 nan 8.360 nan 0.000 0.468 109 P HA -0.110 nan 4.420 nan 0.000 0.223 109 P C 0.779 178.190 177.300 0.185 0.000 1.144 109 P CA 0.990 64.231 63.100 0.235 0.000 0.783 109 P CB 0.249 32.054 31.700 0.175 0.000 0.771 110 N N -0.372 118.378 118.700 0.083 0.000 2.173 110 N HA -0.098 4.668 4.740 0.044 0.000 0.184 110 N C 1.523 177.044 175.510 0.019 0.000 1.025 110 N CA 1.149 54.220 53.050 0.035 0.000 0.852 110 N CB -0.072 38.433 38.487 0.030 0.000 0.998 110 N HN 0.298 nan 8.380 nan 0.000 0.427 111 E N 1.375 121.602 120.200 0.046 0.000 2.107 111 E HA -0.009 4.367 4.350 0.044 0.000 0.191 111 E C 2.079 178.744 176.600 0.108 0.000 0.982 111 E CA 0.833 57.276 56.400 0.071 0.000 0.809 111 E CB -0.131 29.608 29.700 0.065 0.000 0.756 111 E HN 0.270 nan 8.360 nan 0.000 0.459 112 A N 1.631 124.522 122.820 0.118 0.000 1.892 112 A HA -0.233 4.114 4.320 0.044 0.000 0.218 112 A C 2.225 179.821 177.584 0.020 0.000 1.188 112 A CA 1.490 53.655 52.037 0.214 0.000 0.631 112 A CB -0.771 18.479 19.000 0.417 0.000 0.822 112 A HN 0.257 nan 8.150 nan 0.000 0.447 113 L N -0.803 120.171 121.223 -0.414 0.000 2.013 113 L HA -0.179 4.187 4.340 0.044 0.000 0.212 113 L C 2.243 179.003 176.870 -0.184 0.000 1.073 113 L CA 2.371 56.735 54.840 -0.794 0.000 0.753 113 L CB -0.465 41.209 42.059 -0.641 0.000 0.890 113 L HN 0.443 nan 8.230 nan 0.000 0.432 114 I N -1.722 118.838 120.570 -0.016 0.000 2.333 114 I HA -0.197 3.999 4.170 0.044 0.000 0.246 114 I C 2.189 178.419 176.117 0.188 0.000 1.106 114 I CA 1.160 62.506 61.300 0.077 0.000 1.411 114 I CB -0.473 37.562 38.000 0.057 0.000 1.082 114 I HN 0.276 nan 8.210 nan 0.000 0.420 115 F N -0.239 119.785 119.950 0.124 0.000 2.250 115 F HA -0.284 4.267 4.527 0.040 0.000 0.301 115 F C 2.296 178.255 175.800 0.265 0.000 1.077 115 F CA 1.962 60.090 58.000 0.215 0.000 1.348 115 F CB -0.398 38.734 39.000 0.220 0.000 1.040 115 F HN 0.293 nan 8.300 nan 0.000 0.509 116 Y N 0.504 120.969 120.300 0.274 0.000 2.176 116 Y HA -0.151 4.421 4.550 0.037 0.000 0.291 116 Y C 2.241 178.226 175.900 0.143 0.000 1.122 116 Y CA 1.827 60.066 58.100 0.232 0.000 1.128 116 Y CB -0.841 37.744 38.460 0.208 0.000 1.005 116 Y HN -0.073 nan 8.280 nan 0.000 0.509 117 N N 0.871 119.695 118.700 0.206 0.000 2.023 117 N HA -0.251 4.515 4.740 0.044 0.000 0.200 117 N C 1.673 177.199 175.510 0.026 0.000 1.048 117 N CA 2.432 55.528 53.050 0.077 0.000 0.872 117 N CB -0.388 38.144 38.487 0.076 0.000 1.070 117 N HN 0.322 nan 8.380 nan 0.000 0.441 118 K N 0.167 120.592 120.400 0.041 0.000 2.127 118 K HA -0.158 4.188 4.320 0.044 0.000 0.208 118 K C 2.037 178.728 176.600 0.152 0.000 1.047 118 K CA 1.102 57.414 56.287 0.042 0.000 0.927 118 K CB -0.333 32.143 32.500 -0.041 0.000 0.716 118 K HN 0.300 nan 8.250 nan 0.000 0.450 119 I N 0.867 121.488 120.570 0.086 0.000 2.252 119 I HA -0.256 3.941 4.170 0.044 0.000 0.245 119 I C 2.146 178.356 176.117 0.154 0.000 1.102 119 I CA 0.781 62.111 61.300 0.051 0.000 1.385 119 I CB -0.256 37.762 38.000 0.030 0.000 1.064 119 I HN 0.112 nan 8.210 nan 0.000 0.414 120 I N 0.486 121.082 120.570 0.044 0.000 2.226 120 I HA -0.288 3.908 4.170 0.044 0.000 0.245 120 I C 2.232 178.425 176.117 0.126 0.000 1.100 120 I CA 1.536 62.872 61.300 0.061 0.000 1.374 120 I CB -1.372 36.544 38.000 -0.141 0.000 1.057 120 I HN 0.276 nan 8.210 nan 0.000 0.413 121 D N 0.761 121.210 120.400 0.081 0.000 2.108 121 D HA -0.256 4.410 4.640 0.044 0.000 0.190 121 D C 2.043 178.406 176.300 0.104 0.000 0.995 121 D CA 1.703 55.749 54.000 0.075 0.000 0.834 121 D CB -0.068 40.760 40.800 0.047 0.000 0.967 121 D HN 0.230 nan 8.370 nan 0.000 0.446 122 E N -0.045 120.229 120.200 0.123 0.000 2.114 122 E HA -0.188 4.188 4.350 0.044 0.000 0.199 122 E C 2.093 178.708 176.600 0.024 0.000 1.008 122 E CA 0.930 57.382 56.400 0.086 0.000 0.810 122 E CB -0.529 29.241 29.700 0.118 0.000 0.739 122 E HN 0.229 nan 8.360 nan 0.000 0.456 123 F N 0.644 120.608 119.950 0.023 0.000 2.046 123 F HA -0.166 4.387 4.527 0.043 0.000 0.297 123 F C 2.259 178.094 175.800 0.058 0.000 1.123 123 F CA 1.819 59.838 58.000 0.031 0.000 1.199 123 F CB -0.433 38.569 39.000 0.003 0.000 0.972 123 F HN -0.021 nan 8.300 nan 0.000 0.474 124 K N 0.162 120.709 120.400 0.244 0.000 1.987 124 K HA -0.242 4.104 4.320 0.044 0.000 0.216 124 K C 1.963 178.624 176.600 0.102 0.000 1.051 124 K CA 1.895 58.254 56.287 0.120 0.000 0.942 124 K CB -0.388 32.150 32.500 0.064 0.000 0.722 124 K HN -0.071 nan 8.250 nan 0.000 0.444 125 K N 0.713 121.164 120.400 0.085 0.000 2.304 125 K HA -0.212 4.134 4.320 0.044 0.000 0.204 125 K C 1.790 178.432 176.600 0.070 0.000 1.044 125 K CA 1.597 57.922 56.287 0.063 0.000 0.932 125 K CB 0.066 32.599 32.500 0.055 0.000 0.735 125 K HN 0.234 nan 8.250 nan 0.000 0.468 126 Q N -2.636 117.222 119.800 0.096 0.000 2.316 126 Q HA 0.022 4.389 4.340 0.044 0.000 0.235 126 Q C 0.706 176.811 176.000 0.175 0.000 0.863 126 Q CA 0.095 55.953 55.803 0.090 0.000 0.939 126 Q CB 0.455 29.210 28.738 0.027 0.000 1.108 126 Q HN 0.260 nan 8.270 nan 0.000 0.522 127 Y N 0.534 120.867 120.300 0.056 0.000 3.031 127 Y HA 0.330 4.905 4.550 0.041 0.000 0.193 127 Y C -0.392 175.530 175.900 0.037 0.000 0.940 127 Y CA 0.302 58.434 58.100 0.054 0.000 1.653 127 Y CB 0.682 39.196 38.460 0.091 0.000 1.333 127 Y HN -0.059 nan 8.280 nan 0.000 0.451 128 N N 0.581 119.241 118.700 -0.067 0.000 2.846 128 N HA 0.015 4.781 4.740 0.044 0.000 0.248 128 N C -0.784 174.607 175.510 -0.199 0.000 1.097 128 N CA 0.177 53.105 53.050 -0.204 0.000 1.013 128 N CB 1.116 39.388 38.487 -0.359 0.000 1.686 128 N HN 0.207 nan 8.380 nan 0.000 0.520 129 D N 1.541 121.881 120.400 -0.101 0.000 2.133 129 D HA -0.188 4.479 4.640 0.044 0.000 0.192 129 D C 0.985 177.225 176.300 -0.100 0.000 1.001 129 D CA 1.893 55.850 54.000 -0.071 0.000 0.844 129 D CB 0.207 40.981 40.800 -0.042 0.000 0.944 129 D HN 0.692 nan 8.370 nan 0.000 0.447 130 D N -1.100 119.222 120.400 -0.129 0.000 2.317 130 D HA -0.065 4.601 4.640 0.044 0.000 0.211 130 D C 1.471 177.675 176.300 -0.160 0.000 0.966 130 D CA 0.697 54.626 54.000 -0.119 0.000 0.876 130 D CB 0.245 40.984 40.800 -0.101 0.000 0.927 130 D HN -0.047 nan 8.370 nan 0.000 0.519 131 K N -0.107 120.127 120.400 -0.278 0.000 2.365 131 K HA 0.072 4.418 4.320 0.044 0.000 0.197 131 K C 0.216 176.712 176.600 -0.174 0.000 1.042 131 K CA 0.159 56.253 56.287 -0.322 0.000 0.987 131 K CB 0.614 32.593 32.500 -0.869 0.000 0.779 131 K HN 0.240 nan 8.250 nan 0.000 0.484 132 I N 2.280 122.764 120.570 -0.144 0.000 2.315 132 I HA 0.168 4.364 4.170 0.044 0.000 0.291 132 I C 0.001 176.062 176.117 -0.093 0.000 1.006 132 I CA -0.733 60.499 61.300 -0.113 0.000 1.265 132 I CB 0.893 38.843 38.000 -0.083 0.000 1.387 132 I HN -0.260 nan 8.210 nan 0.000 0.475 133 K N 6.556 126.898 120.400 -0.097 0.000 2.267 133 K HA 0.788 5.135 4.320 0.044 0.000 0.246 133 K C -0.487 176.085 176.600 -0.045 0.000 0.954 133 K CA -0.530 55.722 56.287 -0.059 0.000 0.824 133 K CB 2.518 34.988 32.500 -0.049 0.000 1.167 133 K HN 0.609 nan 8.250 nan 0.000 0.431 134 I N -2.509 118.068 120.570 0.012 0.000 3.264 134 I HA 0.822 5.018 4.170 0.044 0.000 0.315 134 I C 0.229 176.402 176.117 0.093 0.000 1.154 134 I CA -1.178 60.172 61.300 0.085 0.000 0.962 134 I CB 2.112 40.218 38.000 0.175 0.000 1.265 134 I HN 0.488 nan 8.210 nan 0.000 0.463 135 G N 0.786 109.667 108.800 0.136 0.000 2.568 135 G HA2 0.423 4.409 3.960 0.044 0.000 0.293 135 G HA3 0.423 4.409 3.960 0.044 0.000 0.293 135 G C -1.225 173.736 174.900 0.102 0.000 1.347 135 G CA -0.842 44.308 45.100 0.084 0.000 1.039 135 G HN 0.755 nan 8.290 nan 0.000 0.523 136 K N 0.277 120.714 120.400 0.061 0.000 2.268 136 K HA 0.254 4.600 4.320 0.044 0.000 0.276 136 K C -0.606 176.035 176.600 0.068 0.000 1.080 136 K CA -0.641 55.695 56.287 0.081 0.000 0.910 136 K CB 0.401 32.941 32.500 0.065 0.000 1.163 136 K HN 0.287 nan 8.250 nan 0.000 0.465 137 F N 3.087 122.977 119.950 -0.099 0.000 2.623 137 F HA -0.025 4.530 4.527 0.047 0.000 0.381 137 F C 1.423 177.175 175.800 -0.080 0.000 1.081 137 F CA 2.084 59.972 58.000 -0.186 0.000 1.293 137 F CB 0.399 39.265 39.000 -0.224 0.000 1.006 137 F HN 0.929 nan 8.300 nan 0.000 0.578 138 G N 4.217 112.658 108.800 -0.598 0.000 2.296 138 G HA2 -0.357 3.629 3.960 0.044 0.000 0.282 138 G HA3 -0.357 3.629 3.960 0.044 0.000 0.282 138 G C -0.059 174.787 174.900 -0.089 0.000 1.014 138 G CA 0.428 45.314 45.100 -0.357 0.000 0.812 138 G HN 0.811 nan 8.290 nan 0.000 0.508 139 N N -1.000 117.664 118.700 -0.059 0.000 2.361 139 N HA 0.344 5.111 4.740 0.044 0.000 0.302 139 N C -0.404 175.110 175.510 0.006 0.000 1.074 139 N CA -0.769 52.290 53.050 0.016 0.000 0.850 139 N CB 1.273 39.784 38.487 0.040 0.000 1.228 139 N HN 0.167 nan 8.380 nan 0.000 0.491 140 Y N 2.596 122.886 120.300 -0.018 0.000 2.804 140 Y HA -0.047 4.533 4.550 0.051 0.000 0.338 140 Y C -0.347 175.546 175.900 -0.012 0.000 1.252 140 Y CA 0.812 58.901 58.100 -0.019 0.000 1.576 140 Y CB 0.106 38.558 38.460 -0.012 0.000 1.223 140 Y HN 0.371 nan 8.280 nan 0.000 0.536 141 M N 5.417 124.590 119.600 -0.712 0.000 2.598 141 M HA 0.287 4.793 4.480 0.044 0.000 0.317 141 M C -1.013 174.940 176.300 -0.578 0.000 1.179 141 M CA -0.832 54.206 55.300 -0.436 0.000 0.936 141 M CB 2.171 34.637 32.600 -0.225 0.000 1.713 141 M HN 0.690 nan 8.290 nan 0.000 0.460 142 N N 1.535 120.101 118.700 -0.223 0.000 2.346 142 N HA 0.651 5.417 4.740 0.044 0.000 0.289 142 N C -1.969 173.515 175.510 -0.044 0.000 1.027 142 N CA -0.414 52.570 53.050 -0.109 0.000 0.864 142 N CB 1.257 39.766 38.487 0.036 0.000 1.370 142 N HN 0.545 nan 8.380 nan 0.000 0.481 143 I N 2.207 122.762 120.570 -0.026 0.000 2.439 143 I HA 0.266 4.463 4.170 0.044 0.000 0.283 143 I C -0.839 175.293 176.117 0.025 0.000 1.023 143 I CA -0.788 60.520 61.300 0.013 0.000 1.100 143 I CB 1.552 39.586 38.000 0.055 0.000 1.238 143 I HN 0.368 nan 8.210 nan 0.000 0.445 144 D N 6.582 126.994 120.400 0.021 0.000 2.317 144 D HA 0.309 4.976 4.640 0.044 0.000 0.252 144 D C -0.450 175.866 176.300 0.026 0.000 1.174 144 D CA 0.044 54.057 54.000 0.021 0.000 0.866 144 D CB 2.396 43.205 40.800 0.015 0.000 1.127 144 D HN 0.074 nan 8.370 nan 0.000 0.467 145 V N 2.515 122.449 119.914 0.033 0.000 2.483 145 V HA 0.169 4.315 4.120 0.044 0.000 0.297 145 V C 0.225 176.337 176.094 0.029 0.000 1.027 145 V CA -0.632 61.693 62.300 0.041 0.000 0.855 145 V CB 2.146 34.019 31.823 0.083 0.000 0.995 145 V HN 0.471 nan 8.190 nan 0.000 0.424 146 T N 4.624 119.190 114.554 0.019 0.000 3.364 146 T HA 0.190 4.566 4.350 0.044 0.000 0.323 146 T C 0.460 175.170 174.700 0.017 0.000 1.323 146 T CA -0.306 61.802 62.100 0.014 0.000 1.073 146 T CB -0.733 68.138 68.868 0.005 0.000 1.150 146 T HN 0.536 nan 8.240 nan 0.000 0.727 147 N N 3.915 122.629 118.700 0.022 0.000 2.411 147 N HA -0.044 4.722 4.740 0.044 0.000 0.282 147 N C -0.273 175.242 175.510 0.009 0.000 1.322 147 N CA 0.286 53.347 53.050 0.020 0.000 0.943 147 N CB 0.440 38.941 38.487 0.025 0.000 1.266 147 N HN 0.539 nan 8.380 nan 0.000 0.486 148 D N 1.848 122.250 120.400 0.004 0.000 2.347 148 D HA 0.417 5.083 4.640 0.044 0.000 0.235 148 D C 1.059 177.339 176.300 -0.033 0.000 1.149 148 D CA 0.148 54.147 54.000 -0.002 0.000 0.850 148 D CB 0.424 41.239 40.800 0.025 0.000 1.061 148 D HN 0.684 nan 8.370 nan 0.000 0.487 149 G N 4.572 113.356 108.800 -0.026 0.000 2.163 149 G HA2 -0.136 3.850 3.960 0.044 0.000 0.207 149 G HA3 -0.136 3.850 3.960 0.044 0.000 0.207 149 G C -1.916 172.981 174.900 -0.005 0.000 2.263 149 G CA -0.098 44.981 45.100 -0.035 0.000 1.616 149 G HN 0.666 nan 8.290 nan 0.000 0.521 150 P HA 0.773 nan 4.420 nan 0.000 0.281 150 P C -1.151 176.157 177.300 0.014 0.000 1.281 150 P CA -0.506 62.596 63.100 0.003 0.000 0.811 150 P CB 1.990 33.699 31.700 0.015 0.000 1.154 151 V N -0.506 119.411 119.914 0.006 0.000 2.612 151 V HA 0.451 4.598 4.120 0.044 0.000 0.301 151 V C -0.550 175.565 176.094 0.036 0.000 1.059 151 V CA -0.462 61.860 62.300 0.036 0.000 0.886 151 V CB 1.575 33.396 31.823 -0.003 0.000 1.007 151 V HN 0.753 nan 8.190 nan 0.000 0.426 152 T N 5.574 120.162 114.554 0.057 0.000 2.881 152 T HA 0.783 5.160 4.350 0.044 0.000 0.290 152 T C -0.795 173.945 174.700 0.067 0.000 1.000 152 T CA -0.483 61.655 62.100 0.064 0.000 0.978 152 T CB 1.922 70.827 68.868 0.061 0.000 0.997 152 T HN 0.454 nan 8.240 nan 0.000 0.443 153 I N 2.543 123.165 120.570 0.086 0.000 2.569 153 I HA 0.395 4.591 4.170 0.044 0.000 0.290 153 I C -1.228 174.972 176.117 0.139 0.000 1.088 153 I CA -1.019 60.334 61.300 0.088 0.000 1.047 153 I CB 1.849 39.879 38.000 0.051 0.000 1.237 153 I HN 0.687 nan 8.210 nan 0.000 0.421 154 Y N 6.355 126.667 120.300 0.021 0.000 2.420 154 Y HA 0.730 5.283 4.550 0.004 0.000 0.334 154 Y C -0.752 175.170 175.900 0.037 0.000 1.094 154 Y CA -0.754 57.359 58.100 0.022 0.000 1.126 154 Y CB 1.679 40.138 38.460 -0.000 0.000 1.217 154 Y HN 0.459 nan 8.280 nan 0.000 0.462 155 I N 5.350 125.519 120.570 -0.668 0.000 2.534 155 I HA 0.156 4.352 4.170 0.044 0.000 0.286 155 I C -1.527 174.155 176.117 -0.724 0.000 1.094 155 I CA -0.675 60.378 61.300 -0.413 0.000 1.055 155 I CB 1.583 39.522 38.000 -0.102 0.000 1.225 155 I HN 0.539 nan 8.210 nan 0.000 0.435 156 D N 4.609 124.742 120.400 -0.444 0.000 2.329 156 D HA 0.140 4.806 4.640 0.044 0.000 0.232 156 D C 1.200 177.437 176.300 -0.105 0.000 1.088 156 D CA -0.169 53.702 54.000 -0.216 0.000 0.835 156 D CB 1.665 42.505 40.800 0.068 0.000 1.078 156 D HN 0.634 nan 8.370 nan 0.000 0.495 157 T N 1.110 115.618 114.554 -0.076 0.000 3.228 157 T HA -0.105 4.271 4.350 0.044 0.000 0.261 157 T C 0.920 175.653 174.700 0.055 0.000 1.171 157 T CA 0.790 62.819 62.100 -0.118 0.000 1.056 157 T CB -0.249 68.592 68.868 -0.044 0.000 0.938 157 T HN 0.331 nan 8.240 nan 0.000 0.539 158 H N 0.648 119.648 119.070 -0.117 0.000 2.575 158 H HA 0.243 4.828 4.556 0.048 0.000 0.267 158 H C 0.981 176.265 175.328 -0.073 0.000 0.966 158 H CA -0.099 55.896 56.048 -0.088 0.000 1.165 158 H CB 0.191 29.924 29.762 -0.049 0.000 1.433 158 H HN 0.449 nan 8.280 nan 0.000 0.544 159 D N -0.164 120.254 120.400 0.030 0.000 2.349 159 D HA 0.005 4.671 4.640 0.044 0.000 0.215 159 D C 0.470 176.736 176.300 -0.057 0.000 1.016 159 D CA 0.171 54.170 54.000 -0.001 0.000 0.870 159 D CB 0.666 41.475 40.800 0.015 0.000 0.917 159 D HN 0.185 nan 8.370 nan 0.000 0.524 160 I N 1.845 122.335 120.570 -0.133 0.000 2.581 160 I HA 0.113 4.309 4.170 0.044 0.000 0.288 160 I C 0.810 176.856 176.117 -0.118 0.000 1.047 160 I CA -0.599 60.593 61.300 -0.180 0.000 1.374 160 I CB 0.329 38.065 38.000 -0.439 0.000 1.423 160 I HN -0.148 nan 8.210 nan 0.000 0.549 161 N N 0.000 118.656 118.700 -0.074 0.000 1.763 161 N HA 0.000 4.766 4.740 0.044 0.000 0.220 161 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 161 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667