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 3kcm_1_A DATA FIRST_RESID 27 DATA SEQUENCE LEENPAPDFT LNTLNGEVVK LSDLKGQVVI VNFWATWCPP CREEIPSXXR DATA SEQUENCE LNAAXAGKPF RXLCVSIDEG GKVAVEEFFR KTGFTLPVLL DADKRVGKLY DATA SEQUENCE GTTGVPETFV IDRHGVILKK VVGAXEWDHP EVIAFLNNE 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 27 L HA 0.000 nan 4.340 nan 0.000 0.249 27 L C 0.000 176.934 176.870 0.107 0.000 1.165 27 L CA 0.000 54.878 54.840 0.063 0.000 0.813 27 L CB 0.000 42.129 42.059 0.116 0.000 0.961 28 E N 1.902 122.175 120.200 0.122 0.000 2.366 28 E HA 0.067 4.414 4.350 -0.004 0.000 0.266 28 E C -0.047 176.609 176.600 0.094 0.000 1.015 28 E CA 0.601 57.075 56.400 0.124 0.000 0.906 28 E CB 0.589 30.347 29.700 0.096 0.000 0.979 28 E HN 0.239 nan 8.360 nan 0.000 0.443 29 E N 1.928 122.192 120.200 0.106 0.000 4.129 29 E HA -0.184 4.164 4.350 -0.004 0.000 0.354 29 E C -0.760 175.883 176.600 0.071 0.000 0.673 29 E CA 0.521 56.972 56.400 0.086 0.000 1.347 29 E CB -1.179 28.561 29.700 0.068 0.000 1.722 29 E HN 0.598 nan 8.360 nan 0.000 0.410 30 N N 1.019 119.761 118.700 0.071 0.000 2.314 30 N HA 0.300 5.037 4.740 -0.004 0.000 0.304 30 N C -2.619 172.928 175.510 0.061 0.000 1.073 30 N CA -1.452 51.630 53.050 0.052 0.000 0.822 30 N CB 2.064 40.569 38.487 0.031 0.000 1.280 30 N HN -0.180 nan 8.380 nan 0.000 0.489 31 P HA -0.055 nan 4.420 nan 0.000 0.261 31 P C -0.543 176.786 177.300 0.049 0.000 1.173 31 P CA -0.026 63.110 63.100 0.061 0.000 0.760 31 P CB 0.264 31.992 31.700 0.046 0.000 0.783 32 A N 6.378 129.249 122.820 0.083 0.000 2.546 32 A HA 0.233 4.550 4.320 -0.004 0.000 0.243 32 A C -1.648 175.982 177.584 0.077 0.000 1.063 32 A CA -0.820 51.278 52.037 0.102 0.000 0.757 32 A CB -1.372 17.768 19.000 0.233 0.000 0.991 32 A HN 0.430 nan 8.150 nan 0.000 0.503 33 P HA 0.092 nan 4.420 nan 0.000 0.268 33 P C -0.416 177.041 177.300 0.262 0.000 1.204 33 P CA -0.084 63.045 63.100 0.049 0.000 0.768 33 P CB 0.512 32.142 31.700 -0.115 0.000 0.842 34 D N 2.078 122.572 120.400 0.155 0.000 2.362 34 D HA 0.398 5.035 4.640 -0.004 0.000 0.242 34 D C -0.445 175.994 176.300 0.232 0.000 1.132 34 D CA 0.295 54.349 54.000 0.091 0.000 0.907 34 D CB 0.113 40.920 40.800 0.012 0.000 1.195 34 D HN 0.278 nan 8.370 nan 0.000 0.429 35 F N -1.731 118.250 119.950 0.052 0.000 2.719 35 F HA 0.503 5.027 4.527 -0.005 0.000 0.309 35 F C -1.385 174.417 175.800 0.003 0.000 1.138 35 F CA -0.906 57.116 58.000 0.036 0.000 0.943 35 F CB 1.156 40.187 39.000 0.051 0.000 1.304 35 F HN 0.032 nan 8.300 nan 0.000 0.445 36 T N 3.622 118.293 114.554 0.195 0.000 2.840 36 T HA 0.785 5.133 4.350 -0.004 0.000 0.287 36 T C -0.970 173.836 174.700 0.177 0.000 0.991 36 T CA -0.504 61.648 62.100 0.086 0.000 0.964 36 T CB 1.237 70.126 68.868 0.034 0.000 0.954 36 T HN 0.676 nan 8.240 nan 0.000 0.438 37 L N 2.563 123.884 121.223 0.163 0.000 2.424 37 L HA 0.524 4.862 4.340 -0.004 0.000 0.258 37 L C 0.092 177.002 176.870 0.067 0.000 0.995 37 L CA -1.172 53.741 54.840 0.121 0.000 0.821 37 L CB 2.093 44.237 42.059 0.141 0.000 1.383 37 L HN 0.495 nan 8.230 nan 0.000 0.410 38 N N 0.232 118.958 118.700 0.043 0.000 2.518 38 N HA 0.182 4.920 4.740 -0.004 0.000 0.266 38 N C -0.509 175.021 175.510 0.033 0.000 1.196 38 N CA -0.054 53.014 53.050 0.031 0.000 0.947 38 N CB 1.147 39.647 38.487 0.022 0.000 1.098 38 N HN 0.551 nan 8.380 nan 0.000 0.450 39 T N 1.561 116.134 114.554 0.033 0.000 2.770 39 T HA 0.142 4.490 4.350 -0.004 0.000 0.281 39 T C 1.964 176.692 174.700 0.047 0.000 0.981 39 T CA -0.534 61.591 62.100 0.042 0.000 0.955 39 T CB 0.587 69.477 68.868 0.035 0.000 1.060 39 T HN 0.329 nan 8.240 nan 0.000 0.531 40 L N 0.844 122.107 121.223 0.067 0.000 2.265 40 L HA -0.073 4.265 4.340 -0.004 0.000 0.215 40 L C 0.667 177.570 176.870 0.055 0.000 1.117 40 L CA 1.262 56.144 54.840 0.070 0.000 0.782 40 L CB -0.543 41.584 42.059 0.113 0.000 0.914 40 L HN 0.692 nan 8.230 nan 0.000 0.441 41 N N -1.301 117.427 118.700 0.047 0.000 2.660 41 N HA 0.306 5.044 4.740 -0.004 0.000 0.316 41 N C 0.770 176.296 175.510 0.027 0.000 1.774 41 N CA 0.256 53.328 53.050 0.037 0.000 0.946 41 N CB 0.818 39.328 38.487 0.038 0.000 1.322 41 N HN 0.075 nan 8.380 nan 0.000 0.492 42 G N -0.711 108.103 108.800 0.024 0.000 2.196 42 G HA2 -0.373 3.585 3.960 -0.004 0.000 0.268 42 G HA3 -0.373 3.585 3.960 -0.004 0.000 0.268 42 G C 0.028 174.938 174.900 0.016 0.000 0.975 42 G CA 0.513 45.624 45.100 0.018 0.000 0.648 42 G HN 0.541 nan 8.290 nan 0.000 0.538 43 E N -0.837 119.374 120.200 0.017 0.000 2.342 43 E HA 0.607 4.955 4.350 -0.004 0.000 0.257 43 E C -0.337 176.270 176.600 0.012 0.000 1.150 43 E CA -0.431 55.976 56.400 0.012 0.000 0.926 43 E CB 1.550 31.257 29.700 0.012 0.000 1.074 43 E HN 0.109 nan 8.360 nan 0.000 0.449 44 V N 1.544 121.461 119.914 0.005 0.000 2.841 44 V HA 0.341 4.459 4.120 -0.004 0.000 0.310 44 V C -0.907 175.180 176.094 -0.011 0.000 1.090 44 V CA -0.718 61.585 62.300 0.005 0.000 0.930 44 V CB 2.217 34.044 31.823 0.006 0.000 1.014 44 V HN 0.365 nan 8.190 nan 0.000 0.425 45 V N 4.022 123.925 119.914 -0.017 0.000 2.577 45 V HA 0.505 4.623 4.120 -0.004 0.000 0.303 45 V C -0.396 175.629 176.094 -0.115 0.000 1.042 45 V CA -0.885 61.381 62.300 -0.057 0.000 0.872 45 V CB 1.919 33.711 31.823 -0.050 0.000 0.998 45 V HN 0.842 nan 8.190 nan 0.000 0.423 46 K N 3.826 124.137 120.400 -0.150 0.000 2.389 46 K HA 0.391 4.708 4.320 -0.004 0.000 0.261 46 K C 0.829 177.252 176.600 -0.294 0.000 1.014 46 K CA -0.681 55.475 56.287 -0.217 0.000 0.920 46 K CB 1.418 33.842 32.500 -0.127 0.000 1.149 46 K HN 0.586 nan 8.250 nan 0.000 0.444 47 L N 3.542 124.450 121.223 -0.525 0.000 2.137 47 L HA -0.234 4.104 4.340 -0.004 0.000 0.213 47 L C 1.468 178.198 176.870 -0.233 0.000 1.085 47 L CA 2.027 56.595 54.840 -0.454 0.000 0.760 47 L CB -0.245 41.407 42.059 -0.679 0.000 0.893 47 L HN 0.735 nan 8.230 nan 0.000 0.434 48 S N -0.457 115.135 115.700 -0.180 0.000 2.382 48 S HA -0.154 4.313 4.470 -0.004 0.000 0.228 48 S C 1.228 175.780 174.600 -0.081 0.000 1.027 48 S CA 1.334 59.475 58.200 -0.099 0.000 0.991 48 S CB -0.482 62.675 63.200 -0.072 0.000 0.823 48 S HN 0.571 nan 8.310 nan 0.000 0.469 49 D N 0.690 121.035 120.400 -0.091 0.000 2.358 49 D HA 0.086 4.723 4.640 -0.004 0.000 0.241 49 D C 0.408 176.663 176.300 -0.076 0.000 1.094 49 D CA 0.282 54.239 54.000 -0.072 0.000 0.907 49 D CB 0.062 40.822 40.800 -0.067 0.000 0.893 49 D HN 0.227 nan 8.370 nan 0.000 0.528 50 L N 0.197 121.366 121.223 -0.089 0.000 2.808 50 L HA 0.083 4.421 4.340 -0.004 0.000 0.246 50 L C 0.545 177.369 176.870 -0.076 0.000 1.153 50 L CA -0.057 54.729 54.840 -0.090 0.000 0.956 50 L CB 0.293 42.280 42.059 -0.120 0.000 1.270 50 L HN -0.294 nan 8.230 nan 0.000 0.528 51 K N 0.747 121.110 120.400 -0.062 0.000 2.511 51 K HA 0.295 4.613 4.320 -0.004 0.000 0.280 51 K C 1.207 177.768 176.600 -0.065 0.000 1.008 51 K CA 0.984 57.239 56.287 -0.054 0.000 1.050 51 K CB 0.073 32.553 32.500 -0.032 0.000 0.889 51 K HN 0.311 nan 8.250 nan 0.000 0.484 52 G N 2.316 111.060 108.800 -0.093 0.000 2.231 52 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.206 52 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.206 52 G C -0.121 174.731 174.900 -0.081 0.000 0.996 52 G CA -0.373 44.671 45.100 -0.094 0.000 0.645 52 G HN 0.540 nan 8.290 nan 0.000 0.498 53 Q N -0.172 119.583 119.800 -0.074 0.000 2.413 53 Q HA 0.652 4.990 4.340 -0.004 0.000 0.276 53 Q C -0.415 175.550 176.000 -0.058 0.000 1.099 53 Q CA -1.001 54.770 55.803 -0.053 0.000 0.814 53 Q CB 3.162 31.867 28.738 -0.055 0.000 1.379 53 Q HN 0.119 nan 8.270 nan 0.000 0.436 54 V N 1.930 121.834 119.914 -0.017 0.000 2.614 54 V HA 0.219 4.337 4.120 -0.004 0.000 0.291 54 V C -0.187 175.814 176.094 -0.154 0.000 1.049 54 V CA -0.185 62.112 62.300 -0.006 0.000 1.038 54 V CB 1.094 32.992 31.823 0.124 0.000 0.980 54 V HN 0.472 nan 8.190 nan 0.000 0.481 55 V N 5.728 125.563 119.914 -0.131 0.000 2.656 55 V HA 0.503 4.621 4.120 -0.004 0.000 0.307 55 V C -0.250 175.768 176.094 -0.126 0.000 1.051 55 V CA -0.573 61.593 62.300 -0.224 0.000 0.893 55 V CB 2.160 33.900 31.823 -0.139 0.000 0.999 55 V HN 0.608 nan 8.190 nan 0.000 0.426 56 I N 4.419 124.855 120.570 -0.223 0.000 2.330 56 I HA 0.331 4.499 4.170 -0.004 0.000 0.286 56 I C -0.421 175.623 176.117 -0.122 0.000 1.025 56 I CA -0.504 60.729 61.300 -0.112 0.000 1.197 56 I CB 1.672 39.572 38.000 -0.168 0.000 1.358 56 I HN 0.293 nan 8.210 nan 0.000 0.467 57 V N 6.153 126.056 119.914 -0.018 0.000 2.368 57 V HA 0.204 4.322 4.120 -0.004 0.000 0.266 57 V C 0.159 176.210 176.094 -0.072 0.000 1.045 57 V CA -0.486 61.743 62.300 -0.118 0.000 0.899 57 V CB 1.044 32.761 31.823 -0.177 0.000 1.006 57 V HN 0.769 nan 8.190 nan 0.000 0.470 58 N N 3.963 122.535 118.700 -0.214 0.000 2.342 58 N HA 0.565 5.303 4.740 -0.004 0.000 0.293 58 N C -1.333 174.094 175.510 -0.138 0.000 1.026 58 N CA -0.484 52.513 53.050 -0.090 0.000 0.857 58 N CB 1.227 39.606 38.487 -0.179 0.000 1.256 58 N HN 0.366 nan 8.380 nan 0.000 0.484 59 F N 3.979 124.006 119.950 0.127 0.000 2.427 59 F HA 0.545 5.070 4.527 -0.003 0.000 0.346 59 F C -0.143 175.743 175.800 0.144 0.000 1.120 59 F CA -0.402 57.651 58.000 0.089 0.000 1.033 59 F CB 0.794 39.820 39.000 0.043 0.000 1.126 59 F HN 0.442 nan 8.300 nan 0.000 0.462 60 W N 2.211 123.497 121.300 -0.023 0.000 3.003 60 W HA 0.896 5.558 4.660 0.003 0.000 0.362 60 W C -2.092 174.255 176.519 -0.285 0.000 1.213 60 W CA -1.856 55.403 57.345 -0.143 0.000 1.157 60 W CB 1.264 30.639 29.460 -0.142 0.000 1.493 60 W HN 0.732 nan 8.180 nan 0.000 0.589 61 A N 0.596 123.033 122.820 -0.640 0.000 2.589 61 A HA 0.514 4.832 4.320 -0.004 0.000 0.296 61 A C 0.522 177.540 177.584 -0.943 0.000 1.062 61 A CA 0.145 51.481 52.037 -1.169 0.000 0.686 61 A CB 1.025 19.144 19.000 -1.469 0.000 1.282 61 A HN 0.951 nan 8.150 nan 0.000 0.404 62 T N -1.482 112.486 114.554 -0.975 0.000 2.788 62 T HA -0.141 4.206 4.350 -0.004 0.000 0.268 62 T C 1.315 175.745 174.700 -0.449 0.000 1.044 62 T CA 1.913 63.547 62.100 -0.775 0.000 1.139 62 T CB -0.457 68.054 68.868 -0.595 0.000 0.867 62 T HN 1.083 nan 8.240 nan 0.000 0.454 63 W N 1.135 122.320 121.300 -0.193 0.000 3.292 63 W HA 0.447 5.106 4.660 -0.002 0.000 0.263 63 W C 0.250 176.749 176.519 -0.033 0.000 1.318 63 W CA -1.138 56.157 57.345 -0.082 0.000 1.663 63 W CB -1.141 28.276 29.460 -0.071 0.000 1.114 63 W HN 0.279 nan 8.180 nan 0.000 0.706 64 C N 4.382 123.584 119.300 -0.164 0.000 2.251 64 C HA 0.361 4.819 4.460 -0.004 0.000 0.323 64 C C -0.680 174.341 174.990 0.053 0.000 1.241 64 C CA -2.172 56.820 59.018 -0.044 0.000 1.601 64 C CB 0.665 28.212 27.740 -0.321 0.000 2.251 64 C HN -0.096 nan 8.230 nan 0.000 0.488 65 P HA -0.003 nan 4.420 nan 0.000 0.217 65 P C -1.613 175.753 177.300 0.109 0.000 1.150 65 P CA 1.706 64.880 63.100 0.123 0.000 0.832 65 P CB -0.557 31.216 31.700 0.122 0.000 0.787 66 P HA -0.093 nan 4.420 nan 0.000 0.216 66 P C 1.138 178.493 177.300 0.092 0.000 1.153 66 P CA 1.136 64.287 63.100 0.086 0.000 0.848 66 P CB -0.554 31.192 31.700 0.077 0.000 0.787 67 C N -0.266 119.085 119.300 0.085 0.000 2.398 67 C HA -0.164 4.293 4.460 -0.004 0.000 0.276 67 C C 2.592 177.647 174.990 0.108 0.000 1.222 67 C CA 1.030 60.111 59.018 0.104 0.000 1.746 67 C CB -1.646 26.159 27.740 0.109 0.000 2.039 67 C HN 0.294 nan 8.230 nan 0.000 0.470 68 R N 0.411 121.000 120.500 0.148 0.000 2.148 68 R HA -0.067 4.270 4.340 -0.004 0.000 0.223 68 R C 2.183 178.588 176.300 0.174 0.000 1.088 68 R CA 0.604 56.849 56.100 0.243 0.000 0.985 68 R CB -0.415 30.098 30.300 0.353 0.000 0.880 68 R HN 0.559 nan 8.270 nan 0.000 0.451 69 E N 2.127 122.404 120.200 0.128 0.000 2.110 69 E HA -0.209 4.139 4.350 -0.004 0.000 0.193 69 E C 1.414 178.047 176.600 0.055 0.000 0.988 69 E CA 1.532 57.989 56.400 0.095 0.000 0.804 69 E CB 0.242 29.990 29.700 0.081 0.000 0.745 69 E HN 0.621 nan 8.360 nan 0.000 0.458 70 E N -0.653 119.578 120.200 0.052 0.000 2.472 70 E HA 0.064 4.411 4.350 -0.004 0.000 0.196 70 E C 2.146 178.729 176.600 -0.027 0.000 1.033 70 E CA -0.089 56.348 56.400 0.061 0.000 0.886 70 E CB -0.197 29.610 29.700 0.178 0.000 0.944 70 E HN 0.191 nan 8.360 nan 0.000 0.492 71 I N 1.983 122.468 120.570 -0.143 0.000 2.163 71 I HA -0.179 3.989 4.170 -0.004 0.000 0.243 71 I C -0.413 175.445 176.117 -0.431 0.000 1.085 71 I CA 1.099 62.187 61.300 -0.355 0.000 1.347 71 I CB -0.997 36.702 38.000 -0.501 0.000 1.044 71 I HN 0.150 nan 8.210 nan 0.000 0.408 72 P HA -0.121 nan 4.420 nan 0.000 0.216 72 P C 0.823 178.035 177.300 -0.148 0.000 1.150 72 P CA 1.179 64.105 63.100 -0.291 0.000 0.843 72 P CB -0.159 31.476 31.700 -0.108 0.000 0.787 77 L N 2.035 123.242 121.223 -0.027 0.000 2.109 77 L HA 0.121 4.459 4.340 -0.004 0.000 0.207 77 L C 1.679 178.490 176.870 -0.099 0.000 1.086 77 L CA 1.942 56.760 54.840 -0.036 0.000 0.760 77 L CB -0.428 41.655 42.059 0.040 0.000 0.910 77 L HN 0.077 nan 8.230 nan 0.000 0.437 78 N N 0.065 118.738 118.700 -0.045 0.000 2.084 78 N HA -0.147 4.591 4.740 -0.004 0.000 0.190 78 N C 1.854 177.336 175.510 -0.047 0.000 1.030 78 N CA 1.673 54.720 53.050 -0.006 0.000 0.849 78 N CB -0.305 38.185 38.487 0.005 0.000 1.012 78 N HN 0.488 nan 8.380 nan 0.000 0.423 79 A N 0.622 123.409 122.820 -0.055 0.000 1.908 79 A HA 0.169 4.486 4.320 -0.004 0.000 0.218 79 A C 1.431 178.972 177.584 -0.070 0.000 1.181 79 A CA 1.380 53.386 52.037 -0.052 0.000 0.627 79 A CB -1.238 17.736 19.000 -0.045 0.000 0.818 79 A HN 0.465 nan 8.150 nan 0.000 0.445 83 G N 1.162 109.969 108.800 0.012 0.000 2.225 83 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.254 83 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.254 83 G C 0.326 175.235 174.900 0.015 0.000 0.988 83 G CA 0.768 45.873 45.100 0.009 0.000 0.625 83 G HN 0.817 nan 8.290 nan 0.000 0.527 84 K N 0.869 121.283 120.400 0.023 0.000 2.087 84 K HA 0.501 4.818 4.320 -0.004 0.000 0.255 84 K C -2.440 174.213 176.600 0.089 0.000 0.988 84 K CA -1.877 54.431 56.287 0.035 0.000 0.915 84 K CB 0.932 33.431 32.500 -0.002 0.000 1.043 84 K HN 0.039 nan 8.250 nan 0.000 0.457 85 P HA 0.180 nan 4.420 nan 0.000 0.249 85 P C -1.013 176.377 177.300 0.150 0.000 1.737 85 P CA 0.055 63.200 63.100 0.076 0.000 1.128 85 P CB -0.499 31.220 31.700 0.030 0.000 1.942 86 F N 2.409 122.341 119.950 -0.029 0.000 2.615 86 F HA 0.582 5.107 4.527 -0.004 0.000 0.312 86 F C -0.979 174.803 175.800 -0.031 0.000 1.119 86 F CA -0.790 57.194 58.000 -0.026 0.000 0.979 86 F CB 1.746 40.734 39.000 -0.020 0.000 1.266 86 F HN -0.146 nan 8.300 nan 0.000 0.444 90 C N 3.102 122.352 119.300 -0.083 0.000 2.146 90 C HA 0.367 4.824 4.460 -0.004 0.000 0.338 90 C C 0.887 176.003 174.990 0.211 0.000 1.074 90 C CA -0.664 58.336 59.018 -0.029 0.000 1.527 90 C CB 0.196 27.816 27.740 -0.199 0.000 1.915 90 C HN 0.405 nan 8.230 nan 0.000 0.453 91 V N 3.971 123.874 119.914 -0.018 0.000 2.446 91 V HA 0.159 4.276 4.120 -0.004 0.000 0.276 91 V C 0.749 176.744 176.094 -0.165 0.000 1.030 91 V CA 0.513 62.705 62.300 -0.180 0.000 1.033 91 V CB 0.853 32.266 31.823 -0.683 0.000 0.993 91 V HN 0.864 nan 8.190 nan 0.000 0.477 92 S N 5.153 120.695 115.700 -0.264 0.000 2.525 92 S HA 0.481 4.949 4.470 -0.004 0.000 0.278 92 S C 0.712 175.049 174.600 -0.437 0.000 1.234 92 S CA -0.766 57.000 58.200 -0.723 0.000 1.058 92 S CB 0.782 63.543 63.200 -0.732 0.000 0.983 92 S HN 0.694 nan 8.310 nan 0.000 0.495 93 I N 0.609 120.907 120.570 -0.453 0.000 3.928 93 I HA 0.440 4.607 4.170 -0.004 0.000 0.335 93 I C -0.316 175.695 176.117 -0.176 0.000 1.325 93 I CA -0.606 60.564 61.300 -0.218 0.000 1.107 93 I CB -0.231 37.706 38.000 -0.104 0.000 1.014 93 I HN 0.373 nan 8.210 nan 0.000 0.400 94 D N 3.695 123.911 120.400 -0.306 0.000 2.531 94 D HA -0.128 4.510 4.640 -0.004 0.000 0.239 94 D C 1.564 177.828 176.300 -0.060 0.000 1.144 94 D CA 0.485 54.393 54.000 -0.154 0.000 0.869 94 D CB 0.757 41.399 40.800 -0.263 0.000 1.160 94 D HN 0.423 nan 8.370 nan 0.000 0.484 95 E N 2.591 122.806 120.200 0.025 0.000 2.204 95 E HA -0.163 4.185 4.350 -0.004 0.000 0.195 95 E C 1.687 178.277 176.600 -0.016 0.000 0.990 95 E CA 1.066 57.467 56.400 0.002 0.000 0.821 95 E CB -0.104 29.602 29.700 0.010 0.000 0.750 95 E HN 0.617 nan 8.360 nan 0.000 0.477 96 G N 0.571 109.361 108.800 -0.017 0.000 2.848 96 G HA2 0.191 4.149 3.960 -0.004 0.000 0.208 96 G HA3 0.191 4.149 3.960 -0.004 0.000 0.208 96 G C 0.931 175.805 174.900 -0.043 0.000 1.152 96 G CA 0.450 45.536 45.100 -0.023 0.000 0.789 96 G HN 0.613 nan 8.290 nan 0.000 0.531 97 G N 0.687 109.445 108.800 -0.070 0.000 2.582 97 G HA2 -0.422 3.536 3.960 -0.004 0.000 0.288 97 G HA3 -0.422 3.536 3.960 -0.004 0.000 0.288 97 G C 1.134 175.990 174.900 -0.074 0.000 1.247 97 G CA 0.759 45.815 45.100 -0.074 0.000 0.972 97 G HN 0.482 nan 8.290 nan 0.000 0.557 98 K N -0.457 119.917 120.400 -0.042 0.000 2.044 98 K HA -0.090 4.228 4.320 -0.004 0.000 0.210 98 K C 2.744 179.333 176.600 -0.018 0.000 1.049 98 K CA 2.552 58.825 56.287 -0.023 0.000 0.927 98 K CB -0.477 32.023 32.500 0.001 0.000 0.713 98 K HN 0.383 nan 8.250 nan 0.000 0.443 99 V N 1.164 121.072 119.914 -0.010 0.000 2.287 99 V HA -0.283 3.834 4.120 -0.004 0.000 0.248 99 V C 2.482 178.578 176.094 0.003 0.000 1.053 99 V CA 2.060 64.362 62.300 0.003 0.000 1.027 99 V CB -0.780 31.047 31.823 0.006 0.000 0.646 99 V HN 0.535 nan 8.190 nan 0.000 0.447 100 A N -0.354 122.456 122.820 -0.017 0.000 1.877 100 A HA -0.172 4.146 4.320 -0.004 0.000 0.216 100 A C 2.387 179.955 177.584 -0.028 0.000 1.186 100 A CA 2.226 54.252 52.037 -0.018 0.000 0.620 100 A CB -0.737 18.235 19.000 -0.047 0.000 0.822 100 A HN 0.337 nan 8.150 nan 0.000 0.443 101 V N 0.287 120.137 119.914 -0.106 0.000 2.358 101 V HA -0.203 3.915 4.120 -0.004 0.000 0.246 101 V C 2.564 178.531 176.094 -0.211 0.000 1.047 101 V CA 2.043 64.222 62.300 -0.203 0.000 1.035 101 V CB -0.768 30.903 31.823 -0.253 0.000 0.658 101 V HN 0.514 nan 8.190 nan 0.000 0.452 102 E N 0.085 120.245 120.200 -0.067 0.000 2.085 102 E HA -0.281 4.067 4.350 -0.004 0.000 0.194 102 E C 2.157 178.820 176.600 0.106 0.000 0.994 102 E CA 1.759 58.190 56.400 0.051 0.000 0.801 102 E CB -0.216 29.523 29.700 0.065 0.000 0.743 102 E HN 0.735 nan 8.360 nan 0.000 0.453 103 E N 0.498 120.752 120.200 0.091 0.000 2.023 103 E HA -0.195 4.153 4.350 -0.004 0.000 0.196 103 E C 1.933 178.635 176.600 0.170 0.000 1.003 103 E CA 1.123 57.591 56.400 0.114 0.000 0.809 103 E CB -0.558 29.203 29.700 0.102 0.000 0.755 103 E HN 0.195 nan 8.360 nan 0.000 0.449 104 F N 0.060 120.040 119.950 0.051 0.000 2.120 104 F HA -0.210 4.321 4.527 0.006 0.000 0.300 104 F C 1.810 177.769 175.800 0.264 0.000 1.095 104 F CA 1.480 59.553 58.000 0.121 0.000 1.249 104 F CB -0.375 38.687 39.000 0.103 0.000 0.995 104 F HN 0.094 nan 8.300 nan 0.000 0.480 105 F N 0.586 120.562 119.950 0.043 0.000 2.259 105 F HA -0.032 4.499 4.527 0.006 0.000 0.298 105 F C 2.670 178.406 175.800 -0.107 0.000 1.088 105 F CA 1.227 59.189 58.000 -0.063 0.000 1.358 105 F CB -1.304 37.748 39.000 0.088 0.000 1.040 105 F HN 0.021 nan 8.300 nan 0.000 0.505 106 R N 1.003 121.591 120.500 0.148 0.000 2.062 106 R HA -0.146 4.192 4.340 -0.004 0.000 0.231 106 R C 2.116 178.394 176.300 -0.037 0.000 1.136 106 R CA 1.468 57.596 56.100 0.048 0.000 0.948 106 R CB -0.112 30.223 30.300 0.058 0.000 0.845 106 R HN 0.188 nan 8.270 nan 0.000 0.430 107 K N -0.465 119.902 120.400 -0.055 0.000 2.057 107 K HA -0.090 4.228 4.320 -0.004 0.000 0.206 107 K C 2.070 178.538 176.600 -0.220 0.000 1.050 107 K CA 1.901 58.129 56.287 -0.100 0.000 0.935 107 K CB -0.133 32.338 32.500 -0.049 0.000 0.715 107 K HN 0.399 nan 8.250 nan 0.000 0.439 108 T N -3.041 111.282 114.554 -0.385 0.000 3.054 108 T HA 0.127 4.474 4.350 -0.004 0.000 0.259 108 T C 1.508 175.793 174.700 -0.691 0.000 1.092 108 T CA 0.796 62.498 62.100 -0.664 0.000 1.121 108 T CB 0.301 68.487 68.868 -1.136 0.000 0.912 108 T HN 0.364 nan 8.240 nan 0.000 0.489 109 G N 0.762 109.312 108.800 -0.417 0.000 2.159 109 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.256 109 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.256 109 G C 0.040 174.804 174.900 -0.226 0.000 0.977 109 G CA -0.052 44.879 45.100 -0.283 0.000 0.652 109 G HN 0.614 nan 8.290 nan 0.000 0.531 110 F N 0.196 119.972 119.950 -0.290 0.000 2.406 110 F HA 0.618 5.133 4.527 -0.021 0.000 0.327 110 F C 1.001 176.297 175.800 -0.839 0.000 1.153 110 F CA 0.349 58.097 58.000 -0.421 0.000 1.218 110 F CB 1.788 40.591 39.000 -0.329 0.000 1.215 110 F HN 0.093 nan 8.300 nan 0.000 0.570 111 T N 3.022 117.211 114.554 -0.608 0.000 3.012 111 T HA 0.682 5.030 4.350 -0.004 0.000 0.330 111 T C -1.349 173.050 174.700 -0.502 0.000 1.321 111 T CA -0.510 61.051 62.100 -0.899 0.000 1.067 111 T CB 0.972 69.546 68.868 -0.489 0.000 1.235 111 T HN 0.524 nan 8.240 nan 0.000 0.479 112 L N 3.287 124.302 121.223 -0.346 0.000 2.671 112 L HA 0.540 4.878 4.340 -0.004 0.000 0.259 112 L C -2.552 174.336 176.870 0.030 0.000 1.021 112 L CA -2.140 52.624 54.840 -0.127 0.000 0.871 112 L CB 2.649 44.619 42.059 -0.148 0.000 1.472 112 L HN 0.429 nan 8.230 nan 0.000 0.410 113 P HA 0.223 nan 4.420 nan 0.000 0.268 113 P C -0.814 176.522 177.300 0.061 0.000 1.541 113 P CA -0.110 63.008 63.100 0.029 0.000 1.093 113 P CB 0.514 32.203 31.700 -0.019 0.000 1.551 114 V N 4.950 124.951 119.914 0.144 0.000 2.567 114 V HA 0.329 4.446 4.120 -0.004 0.000 0.289 114 V C 0.455 176.617 176.094 0.114 0.000 1.049 114 V CA -0.436 61.978 62.300 0.191 0.000 0.969 114 V CB 1.294 33.302 31.823 0.308 0.000 0.995 114 V HN 0.304 nan 8.190 nan 0.000 0.471 115 L N 5.265 126.541 121.223 0.088 0.000 2.342 115 L HA 0.627 4.965 4.340 -0.004 0.000 0.271 115 L C -0.746 176.122 176.870 -0.003 0.000 1.008 115 L CA -0.653 54.210 54.840 0.038 0.000 0.818 115 L CB 1.902 43.978 42.059 0.029 0.000 1.296 115 L HN 0.374 nan 8.230 nan 0.000 0.427 116 L N 1.560 122.774 121.223 -0.015 0.000 2.309 116 L HA 0.436 4.774 4.340 -0.004 0.000 0.282 116 L C -0.659 176.175 176.870 -0.060 0.000 1.036 116 L CA -0.127 54.682 54.840 -0.051 0.000 0.806 116 L CB 1.603 43.641 42.059 -0.034 0.000 1.220 116 L HN 0.597 nan 8.230 nan 0.000 0.429 117 D N 1.321 121.667 120.400 -0.089 0.000 3.078 117 D HA 0.272 4.910 4.640 -0.004 0.000 0.363 117 D C 0.993 177.256 176.300 -0.062 0.000 1.391 117 D CA 0.036 53.994 54.000 -0.070 0.000 0.754 117 D CB 0.891 41.641 40.800 -0.084 0.000 1.238 117 D HN 0.517 nan 8.370 nan 0.000 0.500 118 A N 0.743 123.526 122.820 -0.061 0.000 2.042 118 A HA -0.229 4.088 4.320 -0.004 0.000 0.222 118 A C 1.717 179.285 177.584 -0.026 0.000 1.167 118 A CA 2.099 54.106 52.037 -0.048 0.000 0.649 118 A CB -0.358 18.618 19.000 -0.040 0.000 0.809 118 A HN 0.526 nan 8.150 nan 0.000 0.457 119 D N -2.158 118.230 120.400 -0.020 0.000 2.339 119 D HA 0.002 4.640 4.640 -0.004 0.000 0.217 119 D C 0.578 176.873 176.300 -0.009 0.000 1.050 119 D CA 0.582 54.575 54.000 -0.011 0.000 0.856 119 D CB -0.024 40.771 40.800 -0.007 0.000 0.922 119 D HN 0.342 nan 8.370 nan 0.000 0.518 120 K N -0.234 120.160 120.400 -0.011 0.000 3.446 120 K HA -0.288 4.029 4.320 -0.004 0.000 0.312 120 K C 1.333 177.927 176.600 -0.011 0.000 1.329 120 K CA 1.256 57.538 56.287 -0.008 0.000 0.935 120 K CB -2.332 30.165 32.500 -0.005 0.000 1.281 120 K HN 0.605 nan 8.250 nan 0.000 0.457 121 R N 0.727 121.223 120.500 -0.006 0.000 2.148 121 R HA 0.031 4.368 4.340 -0.004 0.000 0.223 121 R C 1.707 178.012 176.300 0.009 0.000 1.088 121 R CA 1.390 57.490 56.100 0.000 0.000 0.985 121 R CB -0.135 30.171 30.300 0.009 0.000 0.880 121 R HN 0.043 nan 8.270 nan 0.000 0.451 122 V N 1.268 121.184 119.914 0.004 0.000 2.591 122 V HA -0.008 4.109 4.120 -0.004 0.000 0.249 122 V C 2.510 178.639 176.094 0.059 0.000 1.053 122 V CA 1.696 64.001 62.300 0.008 0.000 1.068 122 V CB -0.310 31.382 31.823 -0.218 0.000 0.689 122 V HN 0.645 nan 8.190 nan 0.000 0.462 123 G N 0.059 108.851 108.800 -0.013 0.000 2.421 123 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.216 123 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.216 123 G C 1.663 176.428 174.900 -0.225 0.000 1.171 123 G CA 0.849 45.720 45.100 -0.382 0.000 0.775 123 G HN 0.445 nan 8.290 nan 0.000 0.543 124 K N -0.477 119.867 120.400 -0.095 0.000 2.057 124 K HA -0.012 4.306 4.320 -0.004 0.000 0.207 124 K C 2.371 178.948 176.600 -0.038 0.000 1.049 124 K CA 0.968 57.220 56.287 -0.058 0.000 0.931 124 K CB -0.297 32.184 32.500 -0.031 0.000 0.714 124 K HN 0.266 nan 8.250 nan 0.000 0.440 125 L N -0.028 121.197 121.223 0.004 0.000 2.127 125 L HA -0.186 4.151 4.340 -0.004 0.000 0.211 125 L C 1.623 178.451 176.870 -0.071 0.000 1.089 125 L CA 1.736 56.585 54.840 0.015 0.000 0.757 125 L CB -0.268 41.858 42.059 0.112 0.000 0.899 125 L HN 0.153 nan 8.230 nan 0.000 0.434 126 Y N 0.002 120.183 120.300 -0.198 0.000 2.511 126 Y HA 0.312 4.861 4.550 -0.003 0.000 0.279 126 Y C 1.839 177.641 175.900 -0.163 0.000 1.157 126 Y CA 0.341 58.269 58.100 -0.286 0.000 1.300 126 Y CB -0.087 38.058 38.460 -0.525 0.000 1.052 126 Y HN 0.283 nan 8.280 nan 0.000 0.529 127 G N 0.877 109.640 108.800 -0.061 0.000 2.147 127 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.244 127 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.244 127 G C 0.399 175.301 174.900 0.003 0.000 1.005 127 G CA 0.386 45.474 45.100 -0.021 0.000 0.713 127 G HN 0.481 nan 8.290 nan 0.000 0.515 128 T N -3.147 111.368 114.554 -0.065 0.000 2.860 128 T HA 0.599 4.946 4.350 -0.004 0.000 0.299 128 T C 1.115 175.790 174.700 -0.042 0.000 1.045 128 T CA 1.016 63.079 62.100 -0.063 0.000 1.071 128 T CB 1.869 70.604 68.868 -0.222 0.000 0.985 128 T HN 0.184 nan 8.240 nan 0.000 0.537 129 T N 1.039 115.587 114.554 -0.009 0.000 2.987 129 T HA 0.512 4.860 4.350 -0.004 0.000 0.248 129 T C 0.700 175.414 174.700 0.024 0.000 0.997 129 T CA 0.391 62.496 62.100 0.007 0.000 1.013 129 T CB 0.174 69.051 68.868 0.015 0.000 1.077 129 T HN 1.087 nan 8.240 nan 0.000 0.483 130 G N 0.746 109.565 108.800 0.032 0.000 2.554 130 G HA2 0.547 4.504 3.960 -0.004 0.000 0.306 130 G HA3 0.547 4.504 3.960 -0.004 0.000 0.306 130 G C -1.879 173.057 174.900 0.060 0.000 1.320 130 G CA -0.129 45.010 45.100 0.064 0.000 0.800 130 G HN 0.435 nan 8.290 nan 0.000 0.481 131 V N -1.910 118.044 119.914 0.068 0.000 2.789 131 V HA 0.911 5.029 4.120 -0.004 0.000 0.311 131 V C -2.661 173.469 176.094 0.060 0.000 1.073 131 V CA -2.143 60.189 62.300 0.053 0.000 0.921 131 V CB 2.013 33.813 31.823 -0.038 0.000 1.009 131 V HN 0.741 nan 8.190 nan 0.000 0.426 132 P HA 0.611 nan 4.420 nan 0.000 0.284 132 P C -1.029 176.366 177.300 0.158 0.000 1.258 132 P CA -0.228 62.960 63.100 0.147 0.000 0.824 132 P CB 1.740 33.539 31.700 0.166 0.000 1.038 133 E N -0.179 120.153 120.200 0.221 0.000 2.304 133 E HA 0.471 4.819 4.350 -0.004 0.000 0.277 133 E C -1.338 175.443 176.600 0.301 0.000 0.898 133 E CA -0.506 56.010 56.400 0.194 0.000 0.764 133 E CB 1.873 31.682 29.700 0.183 0.000 1.216 133 E HN 0.301 nan 8.360 nan 0.000 0.419 134 T N 2.795 117.431 114.554 0.136 0.000 2.886 134 T HA 0.542 4.890 4.350 -0.004 0.000 0.292 134 T C -1.261 173.459 174.700 0.034 0.000 1.012 134 T CA -0.539 61.679 62.100 0.198 0.000 0.982 134 T CB 0.436 69.435 68.868 0.217 0.000 1.018 134 T HN 0.197 nan 8.240 nan 0.000 0.451 135 F N 1.285 121.350 119.950 0.192 0.000 2.532 135 F HA 0.707 5.231 4.527 -0.005 0.000 0.321 135 F C -0.194 175.710 175.800 0.174 0.000 1.089 135 F CA -1.069 57.063 58.000 0.221 0.000 0.926 135 F CB 1.786 40.971 39.000 0.307 0.000 1.168 135 F HN 0.179 nan 8.300 nan 0.000 0.459 136 V N 4.628 124.759 119.914 0.361 0.000 2.444 136 V HA 0.506 4.624 4.120 -0.004 0.000 0.294 136 V C -0.465 175.804 176.094 0.292 0.000 1.022 136 V CA -0.657 61.826 62.300 0.304 0.000 0.850 136 V CB 1.847 33.879 31.823 0.348 0.000 0.992 136 V HN 0.554 nan 8.190 nan 0.000 0.426 137 I N 4.972 125.675 120.570 0.222 0.000 2.447 137 I HA 0.394 4.562 4.170 -0.004 0.000 0.287 137 I C -0.374 175.813 176.117 0.118 0.000 1.023 137 I CA -0.606 60.799 61.300 0.174 0.000 1.083 137 I CB 2.071 40.156 38.000 0.141 0.000 1.245 137 I HN 0.718 nan 8.210 nan 0.000 0.434 138 D N 5.674 126.145 120.400 0.118 0.000 2.433 138 D HA 0.174 4.811 4.640 -0.004 0.000 0.255 138 D C 0.896 177.195 176.300 -0.003 0.000 1.226 138 D CA -0.376 53.666 54.000 0.070 0.000 1.015 138 D CB 0.789 41.654 40.800 0.108 0.000 1.091 138 D HN 0.368 nan 8.370 nan 0.000 0.527 139 R N -1.219 119.213 120.500 -0.113 0.000 2.159 139 R HA -0.142 4.195 4.340 -0.004 0.000 0.237 139 R C 1.112 177.210 176.300 -0.336 0.000 1.131 139 R CA 1.258 57.200 56.100 -0.262 0.000 0.982 139 R CB -0.536 29.538 30.300 -0.376 0.000 0.868 139 R HN 0.597 nan 8.270 nan 0.000 0.453 140 H N -1.373 117.707 119.070 0.016 0.000 2.524 140 H HA 0.232 4.786 4.556 -0.003 0.000 0.280 140 H C 1.119 176.459 175.328 0.019 0.000 1.018 140 H CA 0.422 56.479 56.048 0.015 0.000 1.165 140 H CB 0.664 30.436 29.762 0.017 0.000 1.411 140 H HN 0.376 nan 8.280 nan 0.000 0.569 141 G N 0.485 109.334 108.800 0.082 0.000 2.148 141 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.254 141 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.254 141 G C 0.024 174.986 174.900 0.103 0.000 0.981 141 G CA 0.298 45.441 45.100 0.073 0.000 0.670 141 G HN 0.279 nan 8.290 nan 0.000 0.528 142 V N 1.554 121.546 119.914 0.129 0.000 2.465 142 V HA 0.433 4.551 4.120 -0.004 0.000 0.279 142 V C 1.205 177.393 176.094 0.156 0.000 1.045 142 V CA -0.632 61.746 62.300 0.130 0.000 0.938 142 V CB 1.590 33.487 31.823 0.124 0.000 0.986 142 V HN 0.306 nan 8.190 nan 0.000 0.467 143 I N 5.055 125.727 120.570 0.169 0.000 2.505 143 I HA 0.016 4.184 4.170 -0.004 0.000 0.287 143 I C 0.764 177.007 176.117 0.210 0.000 1.104 143 I CA 0.117 61.553 61.300 0.228 0.000 1.387 143 I CB 0.892 39.058 38.000 0.276 0.000 1.404 143 I HN 0.557 nan 8.210 nan 0.000 0.528 144 L N 5.446 126.810 121.223 0.236 0.000 2.357 144 L HA 0.167 4.505 4.340 -0.004 0.000 0.211 144 L C 0.509 177.501 176.870 0.203 0.000 1.075 144 L CA 1.080 56.060 54.840 0.234 0.000 0.830 144 L CB 0.024 42.268 42.059 0.309 0.000 0.996 144 L HN 0.442 nan 8.230 nan 0.000 0.467 145 K N -0.318 120.198 120.400 0.194 0.000 2.542 145 K HA 0.433 4.750 4.320 -0.004 0.000 0.259 145 K C -1.224 175.410 176.600 0.056 0.000 0.932 145 K CA -0.868 55.476 56.287 0.095 0.000 0.820 145 K CB 1.905 34.430 32.500 0.042 0.000 1.345 145 K HN 0.088 nan 8.250 nan 0.000 0.432 146 K N 2.468 122.833 120.400 -0.058 0.000 2.323 146 K HA 0.630 4.948 4.320 -0.004 0.000 0.259 146 K C -1.344 175.140 176.600 -0.192 0.000 0.947 146 K CA -0.641 55.480 56.287 -0.278 0.000 0.819 146 K CB 1.789 34.089 32.500 -0.334 0.000 1.109 146 K HN 0.388 nan 8.250 nan 0.000 0.429 147 V N 4.682 124.500 119.914 -0.161 0.000 2.448 147 V HA 0.320 4.438 4.120 -0.004 0.000 0.295 147 V C -0.531 175.544 176.094 -0.031 0.000 1.025 147 V CA -0.973 61.296 62.300 -0.052 0.000 0.859 147 V CB 1.650 33.508 31.823 0.059 0.000 0.988 147 V HN 0.540 nan 8.190 nan 0.000 0.431 148 V N 4.348 124.240 119.914 -0.036 0.000 2.370 148 V HA 0.899 5.016 4.120 -0.004 0.000 0.279 148 V C 0.709 176.814 176.094 0.018 0.000 1.029 148 V CA 0.480 62.779 62.300 -0.003 0.000 0.870 148 V CB 0.601 32.415 31.823 -0.014 0.000 0.984 148 V HN 1.355 nan 8.190 nan 0.000 0.451 149 G N 3.813 112.647 108.800 0.057 0.000 2.699 149 G HA2 0.315 4.272 3.960 -0.004 0.000 0.686 149 G HA3 0.315 4.272 3.960 -0.004 0.000 0.686 149 G C 0.040 174.985 174.900 0.075 0.000 1.301 149 G CA -0.257 44.878 45.100 0.058 0.000 0.816 149 G HN 1.551 nan 8.290 nan 0.000 0.595 153 W N 1.617 122.819 121.300 -0.162 0.000 2.825 153 W HA 0.039 4.693 4.660 -0.009 0.000 0.243 153 W C 1.317 177.788 176.519 -0.079 0.000 1.293 153 W CA 0.904 58.196 57.345 -0.087 0.000 1.403 153 W CB 0.253 29.678 29.460 -0.058 0.000 1.134 153 W HN 0.511 nan 8.180 nan 0.000 0.666 154 D N -2.139 118.276 120.400 0.025 0.000 2.323 154 D HA -0.079 4.559 4.640 -0.004 0.000 0.209 154 D C 0.383 176.738 176.300 0.092 0.000 0.973 154 D CA 0.537 54.552 54.000 0.026 0.000 0.874 154 D CB -0.773 40.017 40.800 -0.017 0.000 0.930 154 D HN 0.166 nan 8.370 nan 0.000 0.521 155 H N 0.196 119.267 119.070 0.002 0.000 2.615 155 H HA 0.111 4.664 4.556 -0.005 0.000 0.363 155 H C -1.362 173.964 175.328 -0.004 0.000 1.148 155 H CA -1.882 54.155 56.048 -0.019 0.000 1.401 155 H CB 1.182 30.913 29.762 -0.052 0.000 1.461 155 H HN -0.092 nan 8.280 nan 0.000 0.588 156 P HA -0.193 nan 4.420 nan 0.000 0.215 156 P C 0.893 178.231 177.300 0.065 0.000 1.157 156 P CA 1.348 64.482 63.100 0.057 0.000 0.874 156 P CB 0.282 31.988 31.700 0.011 0.000 0.790 157 E N -0.640 119.592 120.200 0.054 0.000 2.058 157 E HA -0.140 4.208 4.350 -0.004 0.000 0.194 157 E C 2.041 178.706 176.600 0.110 0.000 0.997 157 E CA 1.121 57.557 56.400 0.061 0.000 0.801 157 E CB -1.276 28.435 29.700 0.018 0.000 0.746 157 E HN 0.021 nan 8.360 nan 0.000 0.450 158 V N 1.154 121.122 119.914 0.090 0.000 2.270 158 V HA -0.251 3.867 4.120 -0.004 0.000 0.245 158 V C 2.143 178.371 176.094 0.223 0.000 1.043 158 V CA 1.448 63.837 62.300 0.148 0.000 1.014 158 V CB -0.510 31.367 31.823 0.089 0.000 0.645 158 V HN 0.264 nan 8.190 nan 0.000 0.447 159 I N 1.056 121.714 120.570 0.147 0.000 2.113 159 I HA -0.311 3.856 4.170 -0.004 0.000 0.242 159 I C 2.630 178.805 176.117 0.095 0.000 1.064 159 I CA 2.449 63.807 61.300 0.097 0.000 1.320 159 I CB -1.802 36.230 38.000 0.053 0.000 1.028 159 I HN 0.357 nan 8.210 nan 0.000 0.406 160 A N 0.062 122.944 122.820 0.103 0.000 2.016 160 A HA -0.170 4.148 4.320 -0.004 0.000 0.217 160 A C 2.241 179.894 177.584 0.115 0.000 1.162 160 A CA 0.672 52.759 52.037 0.082 0.000 0.662 160 A CB -0.895 18.145 19.000 0.066 0.000 0.812 160 A HN 0.401 nan 8.150 nan 0.000 0.450 161 F N 0.744 120.718 119.950 0.041 0.000 2.134 161 F HA -0.143 4.381 4.527 -0.005 0.000 0.299 161 F C 1.774 177.616 175.800 0.070 0.000 1.097 161 F CA 1.672 59.705 58.000 0.055 0.000 1.264 161 F CB -0.191 38.847 39.000 0.064 0.000 1.001 161 F HN 0.150 nan 8.300 nan 0.000 0.479 162 L N 0.099 121.390 121.223 0.114 0.000 2.027 162 L HA -0.235 4.102 4.340 -0.004 0.000 0.206 162 L C 2.311 179.149 176.870 -0.054 0.000 1.074 162 L CA 1.239 56.099 54.840 0.032 0.000 0.745 162 L CB -0.944 41.210 42.059 0.158 0.000 0.898 162 L HN 0.132 nan 8.230 nan 0.000 0.433 163 N N 0.010 118.690 118.700 -0.033 0.000 2.104 163 N HA -0.239 4.499 4.740 -0.004 0.000 0.190 163 N C 1.714 177.186 175.510 -0.063 0.000 1.024 163 N CA 1.612 54.638 53.050 -0.041 0.000 0.853 163 N CB -0.981 37.491 38.487 -0.026 0.000 1.008 163 N HN 0.299 nan 8.380 nan 0.000 0.424 164 N N 0.602 119.245 118.700 -0.095 0.000 2.322 164 N HA -0.160 4.577 4.740 -0.004 0.000 0.189 164 N C 0.637 176.070 175.510 -0.129 0.000 1.012 164 N CA 1.097 54.080 53.050 -0.113 0.000 0.880 164 N CB 0.035 38.430 38.487 -0.152 0.000 0.967 164 N HN 0.384 nan 8.380 nan 0.000 0.439 165 E N 0.000 120.105 120.200 -0.158 0.000 2.725 165 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 165 E CA 0.000 56.324 56.400 -0.126 0.000 0.976 165 E CB 0.000 29.585 29.700 -0.192 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440