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 2vez_1_A DATA FIRST_RESID 26 DATA SEQUENCE ENTPLFSPSL ISPDVLAVLP ADYTIRPLCR SDYKRGYLDV LRVLTTVGDI DATA SEQUENCE NEEQWNSRYE WIRARSDEYY LLVVCDGEGR IVGTGSLVVE RKFIHSLGMV DATA SEQUENCE GHIEDIAVEK GQQGKKLGLR IIQALDYVAE KVGCYKTILD CSEANEGFYI DATA SEQUENCE KCGFKRAGLE MAHYY 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.577 176.600 -0.038 0.000 1.382 26 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 26 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 27 N N 0.823 119.512 118.700 -0.018 0.000 2.236 27 N HA 0.083 4.825 4.740 0.003 0.000 0.196 27 N C -0.534 174.974 175.510 -0.003 0.000 1.114 27 N CA 0.422 53.462 53.050 -0.016 0.000 0.859 27 N CB 0.941 39.420 38.487 -0.013 0.000 0.982 27 N HN 0.000 nan 8.380 nan 0.000 0.493 28 T N 4.087 118.648 114.554 0.012 0.000 2.867 28 T HA 0.099 4.451 4.350 0.003 0.000 0.297 28 T C -2.299 172.426 174.700 0.042 0.000 0.989 28 T CA -0.662 61.454 62.100 0.028 0.000 1.159 28 T CB 0.899 69.793 68.868 0.044 0.000 0.928 28 T HN 0.123 nan 8.240 nan 0.000 0.538 29 P HA 0.064 nan 4.420 nan 0.000 0.268 29 P C 1.132 178.439 177.300 0.012 0.000 1.205 29 P CA -0.375 62.705 63.100 -0.032 0.000 0.771 29 P CB 0.660 32.294 31.700 -0.110 0.000 0.858 30 L N 2.917 124.158 121.223 0.030 0.000 2.079 30 L HA -0.095 4.247 4.340 0.003 0.000 0.210 30 L C 0.474 177.425 176.870 0.134 0.000 1.081 30 L CA 1.708 56.602 54.840 0.090 0.000 0.752 30 L CB -0.186 41.953 42.059 0.133 0.000 0.896 30 L HN 0.428 nan 8.230 nan 0.000 0.433 31 F N -3.066 116.936 119.950 0.086 0.000 2.664 31 F HA 0.462 4.992 4.527 0.004 0.000 0.317 31 F C -0.000 175.873 175.800 0.121 0.000 1.108 31 F CA -1.139 56.921 58.000 0.101 0.000 0.957 31 F CB 0.637 39.739 39.000 0.170 0.000 1.365 31 F HN -0.348 nan 8.300 nan 0.000 0.475 32 S N 1.706 117.643 115.700 0.397 0.000 2.544 32 S HA 0.195 4.667 4.470 0.003 0.000 0.290 32 S C -1.649 173.081 174.600 0.217 0.000 1.276 32 S CA -0.768 57.574 58.200 0.237 0.000 1.075 32 S CB 0.477 63.815 63.200 0.229 0.000 0.849 32 S HN 0.532 nan 8.310 nan 0.000 0.494 33 P HA -0.113 nan 4.420 nan 0.000 0.220 33 P C 1.526 178.908 177.300 0.135 0.000 1.144 33 P CA 1.223 64.361 63.100 0.064 0.000 0.800 33 P CB -0.116 31.599 31.700 0.024 0.000 0.772 34 S N -1.071 114.723 115.700 0.156 0.000 2.469 34 S HA -0.112 4.360 4.470 0.003 0.000 0.238 34 S C 1.675 176.426 174.600 0.252 0.000 0.998 34 S CA 0.897 59.198 58.200 0.167 0.000 0.957 34 S CB -1.460 61.825 63.200 0.142 0.000 0.764 34 S HN 0.149 nan 8.310 nan 0.000 0.514 35 L N 0.942 122.364 121.223 0.332 0.000 2.599 35 L HA 0.250 4.592 4.340 0.003 0.000 0.230 35 L C 0.006 177.140 176.870 0.439 0.000 1.141 35 L CA -0.026 55.058 54.840 0.406 0.000 0.877 35 L CB -0.115 42.165 42.059 0.368 0.000 1.009 35 L HN 0.313 nan 8.230 nan 0.000 0.447 36 I N 0.052 120.793 120.570 0.284 0.000 2.352 36 I HA 0.003 4.175 4.170 0.003 0.000 0.290 36 I C 0.927 176.932 176.117 -0.185 0.000 1.036 36 I CA 0.169 61.541 61.300 0.119 0.000 1.336 36 I CB 1.067 39.129 38.000 0.102 0.000 1.407 36 I HN -0.072 nan 8.210 nan 0.000 0.497 37 S N 9.726 125.119 115.700 -0.513 0.000 2.737 37 S HA 0.053 4.525 4.470 0.003 0.000 0.315 37 S C -1.003 173.313 174.600 -0.475 0.000 1.236 37 S CA -0.754 56.798 58.200 -1.080 0.000 1.093 37 S CB 0.422 63.144 63.200 -0.796 0.000 0.832 37 S HN 0.443 nan 8.310 nan 0.000 0.507 38 P HA -0.074 nan 4.420 nan 0.000 0.217 38 P C 0.764 177.996 177.300 -0.114 0.000 1.150 38 P CA 1.014 64.020 63.100 -0.156 0.000 0.832 38 P CB 0.043 31.697 31.700 -0.078 0.000 0.787 39 D N -0.401 119.923 120.400 -0.127 0.000 2.144 39 D HA -0.098 4.544 4.640 0.003 0.000 0.199 39 D C 2.109 178.374 176.300 -0.059 0.000 0.984 39 D CA 0.838 54.799 54.000 -0.066 0.000 0.834 39 D CB -0.856 39.920 40.800 -0.040 0.000 0.955 39 D HN -0.006 nan 8.370 nan 0.000 0.465 40 V N 0.992 120.853 119.914 -0.088 0.000 2.295 40 V HA -0.212 3.910 4.120 0.003 0.000 0.246 40 V C 2.651 178.728 176.094 -0.029 0.000 1.049 40 V CA 1.099 63.370 62.300 -0.047 0.000 1.024 40 V CB -0.526 31.270 31.823 -0.045 0.000 0.648 40 V HN 0.195 nan 8.190 nan 0.000 0.447 41 L N 0.316 121.513 121.223 -0.044 0.000 2.081 41 L HA -0.229 4.113 4.340 0.003 0.000 0.212 41 L C 2.664 179.531 176.870 -0.005 0.000 1.080 41 L CA 1.732 56.563 54.840 -0.015 0.000 0.754 41 L CB -0.784 41.261 42.059 -0.022 0.000 0.893 41 L HN 0.382 nan 8.230 nan 0.000 0.433 42 A N -0.406 122.404 122.820 -0.016 0.000 2.015 42 A HA -0.094 4.228 4.320 0.003 0.000 0.219 42 A C 2.029 179.612 177.584 -0.003 0.000 1.163 42 A CA 1.731 53.764 52.037 -0.007 0.000 0.646 42 A CB -0.480 18.513 19.000 -0.011 0.000 0.806 42 A HN 0.376 nan 8.150 nan 0.000 0.448 43 V N -3.642 116.269 119.914 -0.005 0.000 3.528 43 V HA 0.390 4.512 4.120 0.003 0.000 0.294 43 V C 0.703 176.792 176.094 -0.009 0.000 1.404 43 V CA -0.432 61.864 62.300 -0.006 0.000 1.065 43 V CB -0.766 31.052 31.823 -0.008 0.000 0.904 43 V HN 0.297 nan 8.190 nan 0.000 0.435 44 L N 2.115 123.339 121.223 0.001 0.000 2.506 44 L HA 0.248 4.590 4.340 0.003 0.000 0.281 44 L C -1.666 175.194 176.870 -0.018 0.000 1.228 44 L CA -1.025 53.815 54.840 0.001 0.000 0.850 44 L CB 0.482 42.570 42.059 0.049 0.000 1.110 44 L HN 0.195 nan 8.230 nan 0.000 0.496 45 P HA -0.049 nan 4.420 nan 0.000 0.267 45 P C -0.801 176.513 177.300 0.023 0.000 1.195 45 P CA -0.171 62.844 63.100 -0.141 0.000 0.773 45 P CB 0.410 31.825 31.700 -0.476 0.000 0.837 46 A N 2.799 125.649 122.820 0.051 0.000 2.566 46 A HA 0.052 4.374 4.320 0.003 0.000 0.245 46 A C 0.938 178.648 177.584 0.209 0.000 1.056 46 A CA 0.564 52.663 52.037 0.104 0.000 0.757 46 A CB -0.750 18.291 19.000 0.067 0.000 0.979 46 A HN 0.753 nan 8.150 nan 0.000 0.508 47 D N -0.873 119.617 120.400 0.151 0.000 2.705 47 D HA -0.178 4.464 4.640 0.003 0.000 0.187 47 D C -0.248 176.114 176.300 0.103 0.000 1.015 47 D CA 1.887 55.951 54.000 0.107 0.000 1.030 47 D CB -1.752 39.086 40.800 0.062 0.000 1.100 47 D HN 0.639 nan 8.370 nan 0.000 0.439 48 Y N 0.969 121.274 120.300 0.007 0.000 2.426 48 Y HA 0.389 4.941 4.550 0.003 0.000 0.344 48 Y C 1.481 177.389 175.900 0.013 0.000 1.256 48 Y CA 0.434 58.541 58.100 0.011 0.000 1.451 48 Y CB 0.799 39.268 38.460 0.013 0.000 1.342 48 Y HN -0.268 nan 8.280 nan 0.000 0.600 49 T N 3.760 118.387 114.554 0.121 0.000 2.893 49 T HA 0.541 4.893 4.350 0.003 0.000 0.293 49 T C -1.233 173.526 174.700 0.098 0.000 1.027 49 T CA -0.638 61.509 62.100 0.080 0.000 0.988 49 T CB 1.408 70.292 68.868 0.027 0.000 1.043 49 T HN 0.510 nan 8.240 nan 0.000 0.461 50 I N 3.485 124.107 120.570 0.085 0.000 2.465 50 I HA 0.792 4.964 4.170 0.003 0.000 0.291 50 I C -0.700 175.460 176.117 0.073 0.000 1.014 50 I CA -0.714 60.642 61.300 0.094 0.000 1.093 50 I CB 0.917 38.978 38.000 0.102 0.000 1.267 50 I HN 0.817 nan 8.210 nan 0.000 0.431 51 R N 5.544 126.089 120.500 0.075 0.000 2.716 51 R HA 0.657 4.999 4.340 0.003 0.000 0.271 51 R C -3.172 173.116 176.300 -0.021 0.000 1.028 51 R CA -1.698 54.411 56.100 0.016 0.000 0.883 51 R CB 0.901 31.201 30.300 0.000 0.000 1.250 51 R HN 0.171 nan 8.270 nan 0.000 0.465 52 P HA 0.010 nan 4.420 nan 0.000 0.269 52 P C -0.471 176.774 177.300 -0.092 0.000 1.215 52 P CA -0.508 62.340 63.100 -0.419 0.000 0.780 52 P CB 0.387 31.477 31.700 -1.017 0.000 0.898 53 L N 3.664 124.922 121.223 0.059 0.000 2.516 53 L HA 0.062 4.404 4.340 0.003 0.000 0.288 53 L C 0.064 177.017 176.870 0.140 0.000 1.246 53 L CA 0.794 55.715 54.840 0.136 0.000 0.844 53 L CB -0.327 41.863 42.059 0.218 0.000 1.106 53 L HN 0.655 nan 8.230 nan 0.000 0.509 54 C N 2.715 122.081 119.300 0.111 0.000 3.154 54 C HA 0.544 5.006 4.460 0.003 0.000 0.312 54 C C 1.519 176.385 174.990 -0.208 0.000 1.349 54 C CA -0.936 58.105 59.018 0.038 0.000 1.518 54 C CB 1.592 29.331 27.740 -0.002 0.000 1.934 54 C HN 0.998 nan 8.230 nan 0.000 0.462 55 R N 1.075 121.228 120.500 -0.578 0.000 2.096 55 R HA -0.105 4.237 4.340 0.003 0.000 0.235 55 R C 2.114 178.376 176.300 -0.063 0.000 1.127 55 R CA 2.280 57.972 56.100 -0.680 0.000 0.968 55 R CB -0.164 29.765 30.300 -0.618 0.000 0.861 55 R HN 0.964 nan 8.270 nan 0.000 0.440 56 S N -0.099 115.549 115.700 -0.086 0.000 2.555 56 S HA -0.053 4.419 4.470 0.003 0.000 0.230 56 S C 0.981 175.530 174.600 -0.084 0.000 0.978 56 S CA 0.808 58.974 58.200 -0.056 0.000 0.934 56 S CB 0.066 63.238 63.200 -0.046 0.000 0.766 56 S HN 0.266 nan 8.310 nan 0.000 0.533 57 D N 0.897 121.253 120.400 -0.073 0.000 2.309 57 D HA -0.078 4.564 4.640 0.003 0.000 0.212 57 D C 1.228 177.350 176.300 -0.296 0.000 0.968 57 D CA 0.614 54.554 54.000 -0.101 0.000 0.882 57 D CB -0.432 40.359 40.800 -0.015 0.000 0.918 57 D HN 0.604 nan 8.370 nan 0.000 0.503 58 Y N 1.951 121.773 120.300 -0.796 0.000 2.193 58 Y HA -0.253 4.299 4.550 0.003 0.000 0.285 58 Y C 1.649 177.247 175.900 -0.502 0.000 1.166 58 Y CA 1.685 59.109 58.100 -1.126 0.000 1.181 58 Y CB 0.065 37.538 38.460 -1.645 0.000 0.976 58 Y HN -0.119 nan 8.280 nan 0.000 0.520 59 K N -0.171 120.041 120.400 -0.313 0.000 2.487 59 K HA 0.069 4.391 4.320 0.003 0.000 0.192 59 K C 0.928 177.408 176.600 -0.201 0.000 1.027 59 K CA 0.443 56.586 56.287 -0.241 0.000 1.054 59 K CB 0.118 32.556 32.500 -0.105 0.000 0.824 59 K HN 0.277 nan 8.250 nan 0.000 0.510 60 R N -0.151 120.240 120.500 -0.181 0.000 2.652 60 R HA 0.130 4.472 4.340 0.003 0.000 0.372 60 R C 0.246 176.490 176.300 -0.093 0.000 1.104 60 R CA 0.205 56.239 56.100 -0.111 0.000 1.072 60 R CB 1.087 31.349 30.300 -0.064 0.000 1.367 60 R HN 0.281 nan 8.270 nan 0.000 0.577 61 G N 0.626 109.339 108.800 -0.144 0.000 2.157 61 G HA2 -0.395 3.567 3.960 0.003 0.000 0.239 61 G HA3 -0.395 3.567 3.960 0.003 0.000 0.239 61 G C 0.405 175.263 174.900 -0.070 0.000 0.982 61 G CA 0.248 45.279 45.100 -0.115 0.000 0.650 61 G HN 0.467 nan 8.290 nan 0.000 0.527 62 Y N 0.812 121.008 120.300 -0.175 0.000 2.081 62 Y HA -0.030 4.522 4.550 0.004 0.000 0.280 62 Y C 2.650 178.529 175.900 -0.035 0.000 1.163 62 Y CA 2.497 60.550 58.100 -0.077 0.000 1.135 62 Y CB -0.315 38.103 38.460 -0.070 0.000 0.970 62 Y HN 0.288 nan 8.280 nan 0.000 0.498 63 L N -0.192 121.013 121.223 -0.031 0.000 2.201 63 L HA -0.203 4.139 4.340 0.003 0.000 0.212 63 L C 2.089 178.898 176.870 -0.101 0.000 1.105 63 L CA 1.199 56.018 54.840 -0.035 0.000 0.775 63 L CB -0.565 41.532 42.059 0.064 0.000 0.913 63 L HN 0.301 nan 8.230 nan 0.000 0.440 64 D N -0.154 120.176 120.400 -0.116 0.000 2.144 64 D HA -0.149 4.493 4.640 0.003 0.000 0.199 64 D C 2.250 178.489 176.300 -0.102 0.000 0.984 64 D CA 1.269 55.210 54.000 -0.097 0.000 0.834 64 D CB 0.188 40.931 40.800 -0.095 0.000 0.955 64 D HN 0.176 nan 8.370 nan 0.000 0.465 65 V N 1.456 121.285 119.914 -0.141 0.000 2.427 65 V HA -0.194 3.928 4.120 0.003 0.000 0.248 65 V C 2.627 178.640 176.094 -0.135 0.000 1.051 65 V CA 0.912 63.131 62.300 -0.135 0.000 1.048 65 V CB -0.395 31.337 31.823 -0.151 0.000 0.666 65 V HN 0.209 nan 8.190 nan 0.000 0.456 66 L N -0.346 120.767 121.223 -0.182 0.000 2.265 66 L HA -0.157 4.185 4.340 0.003 0.000 0.215 66 L C 2.687 179.524 176.870 -0.055 0.000 1.117 66 L CA 1.317 56.086 54.840 -0.118 0.000 0.782 66 L CB -0.561 41.429 42.059 -0.114 0.000 0.914 66 L HN 0.296 nan 8.230 nan 0.000 0.441 67 R N -0.266 120.202 120.500 -0.053 0.000 2.193 67 R HA -0.117 4.225 4.340 0.003 0.000 0.229 67 R C 2.190 178.473 176.300 -0.029 0.000 1.110 67 R CA 1.350 57.432 56.100 -0.031 0.000 0.988 67 R CB -0.438 29.844 30.300 -0.030 0.000 0.871 67 R HN 0.422 nan 8.270 nan 0.000 0.458 68 V N -1.467 118.423 119.914 -0.040 0.000 2.759 68 V HA -0.104 4.018 4.120 0.003 0.000 0.256 68 V C 1.795 177.873 176.094 -0.027 0.000 1.080 68 V CA 1.384 63.662 62.300 -0.037 0.000 1.101 68 V CB -0.413 31.382 31.823 -0.048 0.000 0.698 68 V HN 0.267 nan 8.190 nan 0.000 0.477 69 L N -0.862 120.349 121.223 -0.020 0.000 2.145 69 L HA 0.280 4.622 4.340 0.003 0.000 0.201 69 L C 1.199 178.074 176.870 0.009 0.000 1.075 69 L CA 1.839 56.677 54.840 -0.003 0.000 0.773 69 L CB 0.796 42.859 42.059 0.007 0.000 0.936 69 L HN 0.634 nan 8.230 nan 0.000 0.451 70 T N -2.731 111.829 114.554 0.011 0.000 2.654 70 T HA 0.095 4.447 4.350 0.003 0.000 0.303 70 T C -0.920 173.793 174.700 0.022 0.000 1.656 70 T CA -0.429 61.684 62.100 0.022 0.000 0.971 70 T CB 1.394 70.285 68.868 0.040 0.000 1.811 70 T HN -0.062 nan 8.240 nan 0.000 0.483 71 T N 1.106 115.677 114.554 0.029 0.000 2.889 71 T HA 0.558 4.910 4.350 0.003 0.000 0.291 71 T C 0.935 175.659 174.700 0.041 0.000 0.995 71 T CA -0.151 61.966 62.100 0.028 0.000 1.092 71 T CB 0.957 69.838 68.868 0.022 0.000 0.954 71 T HN 0.391 nan 8.240 nan 0.000 0.506 72 V N 2.644 122.583 119.914 0.041 0.000 2.908 72 V HA 0.453 4.575 4.120 0.003 0.000 0.240 72 V C 1.210 177.345 176.094 0.068 0.000 1.117 72 V CA 0.703 63.039 62.300 0.060 0.000 1.133 72 V CB -0.702 31.156 31.823 0.059 0.000 0.857 72 V HN 1.265 nan 8.190 nan 0.000 0.478 73 G N 0.938 109.770 108.800 0.054 0.000 2.730 73 G HA2 -0.143 3.819 3.960 0.003 0.000 0.686 73 G HA3 -0.143 3.819 3.960 0.003 0.000 0.686 73 G C -1.045 173.896 174.900 0.069 0.000 1.343 73 G CA -0.450 44.683 45.100 0.055 0.000 0.826 73 G HN 0.242 nan 8.290 nan 0.000 0.582 74 D N 0.044 120.482 120.400 0.063 0.000 2.371 74 D HA 0.452 5.094 4.640 0.003 0.000 0.256 74 D C 0.641 177.005 176.300 0.107 0.000 1.193 74 D CA 0.668 54.714 54.000 0.077 0.000 0.881 74 D CB 0.738 41.573 40.800 0.058 0.000 1.143 74 D HN 0.500 nan 8.370 nan 0.000 0.473 75 I N 2.937 123.604 120.570 0.162 0.000 2.447 75 I HA 0.124 4.296 4.170 0.003 0.000 0.287 75 I C 0.339 176.607 176.117 0.252 0.000 1.023 75 I CA -1.047 60.377 61.300 0.206 0.000 1.083 75 I CB 1.478 39.653 38.000 0.291 0.000 1.245 75 I HN 0.237 nan 8.210 nan 0.000 0.434 76 N N 4.566 123.356 118.700 0.149 0.000 2.379 76 N HA 0.055 4.797 4.740 0.003 0.000 0.260 76 N C 0.678 176.134 175.510 -0.090 0.000 1.254 76 N CA -0.347 52.769 53.050 0.110 0.000 0.958 76 N CB 0.650 39.176 38.487 0.065 0.000 1.208 76 N HN 0.642 nan 8.380 nan 0.000 0.532 77 E N -0.614 119.454 120.200 -0.218 0.000 2.106 77 E HA -0.195 4.157 4.350 0.003 0.000 0.192 77 E C 0.814 177.285 176.600 -0.215 0.000 0.984 77 E CA 1.057 57.122 56.400 -0.558 0.000 0.806 77 E CB 0.037 29.550 29.700 -0.312 0.000 0.750 77 E HN 0.649 nan 8.360 nan 0.000 0.458 78 E N 0.651 120.798 120.200 -0.088 0.000 2.077 78 E HA -0.205 4.146 4.350 0.003 0.000 0.193 78 E C 2.064 178.653 176.600 -0.018 0.000 0.989 78 E CA 1.390 57.770 56.400 -0.034 0.000 0.800 78 E CB -0.130 29.561 29.700 -0.016 0.000 0.746 78 E HN 0.365 nan 8.360 nan 0.000 0.452 79 Q N -0.619 119.177 119.800 -0.006 0.000 2.079 79 Q HA -0.130 4.212 4.340 0.003 0.000 0.200 79 Q C 1.956 177.973 176.000 0.028 0.000 0.974 79 Q CA 1.063 56.873 55.803 0.012 0.000 0.840 79 Q CB -0.353 28.409 28.738 0.040 0.000 0.898 79 Q HN 0.472 nan 8.270 nan 0.000 0.430 80 W N 2.211 123.417 121.300 -0.157 0.000 2.317 80 W HA -0.254 4.407 4.660 0.002 0.000 0.318 80 W C 1.212 177.691 176.519 -0.067 0.000 1.227 80 W CA 1.668 58.928 57.345 -0.140 0.000 1.269 80 W CB -0.387 28.814 29.460 -0.431 0.000 1.155 80 W HN 0.199 nan 8.180 nan 0.000 0.484 81 N N 0.449 119.149 118.700 0.000 0.000 2.104 81 N HA -0.204 4.538 4.740 0.003 0.000 0.190 81 N C 1.994 177.471 175.510 -0.055 0.000 1.024 81 N CA 2.111 55.144 53.050 -0.027 0.000 0.853 81 N CB -1.112 37.394 38.487 0.032 0.000 1.008 81 N HN 0.124 nan 8.380 nan 0.000 0.424 82 S N 0.398 116.069 115.700 -0.048 0.000 2.368 82 S HA -0.118 4.354 4.470 0.003 0.000 0.225 82 S C 1.985 176.554 174.600 -0.053 0.000 1.030 82 S CA 1.123 59.304 58.200 -0.033 0.000 0.999 82 S CB 0.008 63.192 63.200 -0.028 0.000 0.844 82 S HN 0.186 nan 8.310 nan 0.000 0.459 83 R N -0.054 120.367 120.500 -0.131 0.000 2.090 83 R HA -0.003 4.339 4.340 0.003 0.000 0.228 83 R C 2.017 178.189 176.300 -0.213 0.000 1.110 83 R CA 1.800 57.794 56.100 -0.176 0.000 0.973 83 R CB -1.439 28.728 30.300 -0.221 0.000 0.869 83 R HN 0.624 nan 8.270 nan 0.000 0.440 84 Y N 1.307 121.311 120.300 -0.494 0.000 2.128 84 Y HA -0.184 4.367 4.550 0.003 0.000 0.284 84 Y C 1.778 177.537 175.900 -0.235 0.000 1.154 84 Y CA 2.131 59.926 58.100 -0.509 0.000 1.149 84 Y CB 0.034 38.055 38.460 -0.730 0.000 0.976 84 Y HN 0.115 nan 8.280 nan 0.000 0.505 85 E N -0.814 119.343 120.200 -0.071 0.000 2.150 85 E HA -0.252 4.100 4.350 0.003 0.000 0.193 85 E C 1.891 178.417 176.600 -0.124 0.000 0.985 85 E CA 1.219 57.574 56.400 -0.076 0.000 0.814 85 E CB -0.950 28.758 29.700 0.014 0.000 0.752 85 E HN 0.753 nan 8.360 nan 0.000 0.466 86 W N 1.430 122.574 121.300 -0.260 0.000 2.358 86 W HA -0.139 4.523 4.660 0.004 0.000 0.303 86 W C 2.015 178.315 176.519 -0.365 0.000 1.208 86 W CA 1.391 58.575 57.345 -0.267 0.000 1.274 86 W CB -0.231 29.079 29.460 -0.249 0.000 1.138 86 W HN -0.053 nan 8.180 nan 0.000 0.515 87 I N 0.279 120.769 120.570 -0.132 0.000 2.252 87 I HA -0.300 3.872 4.170 0.003 0.000 0.245 87 I C 2.792 178.639 176.117 -0.449 0.000 1.102 87 I CA 1.487 62.568 61.300 -0.366 0.000 1.385 87 I CB -0.741 37.038 38.000 -0.368 0.000 1.064 87 I HN -0.044 nan 8.210 nan 0.000 0.414 88 R N 1.502 121.696 120.500 -0.511 0.000 2.105 88 R HA -0.177 4.165 4.340 0.003 0.000 0.239 88 R C 2.177 178.299 176.300 -0.297 0.000 1.135 88 R CA 1.651 57.502 56.100 -0.414 0.000 0.967 88 R CB -0.236 29.814 30.300 -0.416 0.000 0.861 88 R HN 0.370 nan 8.270 nan 0.000 0.442 89 A N 0.760 123.381 122.820 -0.332 0.000 2.121 89 A HA -0.077 4.245 4.320 0.003 0.000 0.218 89 A C 1.314 178.685 177.584 -0.355 0.000 1.154 89 A CA 0.906 52.752 52.037 -0.318 0.000 0.679 89 A CB -0.071 18.716 19.000 -0.356 0.000 0.795 89 A HN 0.311 nan 8.150 nan 0.000 0.458 90 R N -0.778 119.471 120.500 -0.418 0.000 2.748 90 R HA 0.247 4.589 4.340 0.003 0.000 0.395 90 R C 0.687 176.843 176.300 -0.240 0.000 1.128 90 R CA 0.074 55.965 56.100 -0.348 0.000 1.042 90 R CB 0.342 30.338 30.300 -0.507 0.000 1.392 90 R HN 0.260 nan 8.270 nan 0.000 0.582 91 S N 1.443 116.994 115.700 -0.249 0.000 2.537 91 S HA -0.124 4.347 4.470 0.003 0.000 0.240 91 S C 1.410 175.745 174.600 -0.443 0.000 0.981 91 S CA 1.245 59.269 58.200 -0.294 0.000 0.948 91 S CB -0.103 63.008 63.200 -0.148 0.000 0.759 91 S HN 0.534 nan 8.310 nan 0.000 0.531 92 D N 0.344 120.583 120.400 -0.269 0.000 2.349 92 D HA -0.008 4.634 4.640 0.003 0.000 0.215 92 D C 1.149 177.373 176.300 -0.127 0.000 1.016 92 D CA 0.517 54.425 54.000 -0.152 0.000 0.870 92 D CB 0.127 40.885 40.800 -0.071 0.000 0.917 92 D HN 0.408 nan 8.370 nan 0.000 0.524 93 E N -1.192 118.885 120.200 -0.205 0.000 2.406 93 E HA 0.091 4.443 4.350 0.003 0.000 0.204 93 E C -0.364 176.109 176.600 -0.212 0.000 0.820 93 E CA -0.094 56.244 56.400 -0.102 0.000 1.136 93 E CB 0.774 30.480 29.700 0.010 0.000 1.129 93 E HN 0.164 nan 8.360 nan 0.000 0.530 94 Y N 0.209 120.301 120.300 -0.346 0.000 2.331 94 Y HA 0.317 4.869 4.550 0.003 0.000 0.338 94 Y C -1.010 174.611 175.900 -0.465 0.000 0.976 94 Y CA -0.777 57.186 58.100 -0.228 0.000 1.137 94 Y CB 0.901 39.300 38.460 -0.102 0.000 1.172 94 Y HN -0.039 nan 8.280 nan 0.000 0.478 95 Y N 4.282 124.609 120.300 0.045 0.000 2.376 95 Y HA 0.470 5.021 4.550 0.003 0.000 0.326 95 Y C -1.123 174.901 175.900 0.206 0.000 0.970 95 Y CA -0.925 57.141 58.100 -0.056 0.000 1.248 95 Y CB 0.835 39.030 38.460 -0.442 0.000 1.117 95 Y HN 0.389 nan 8.280 nan 0.000 0.476 96 L N 5.476 127.010 121.223 0.517 0.000 2.322 96 L HA 0.634 4.976 4.340 0.003 0.000 0.281 96 L C -0.650 176.542 176.870 0.537 0.000 1.014 96 L CA -0.708 54.408 54.840 0.459 0.000 0.815 96 L CB 1.357 43.628 42.059 0.354 0.000 1.247 96 L HN 0.504 nan 8.230 nan 0.000 0.421 97 L N 2.224 123.719 121.223 0.454 0.000 2.303 97 L HA 1.006 5.348 4.340 0.003 0.000 0.256 97 L C -0.697 176.367 176.870 0.323 0.000 1.034 97 L CA -0.924 54.141 54.840 0.375 0.000 0.832 97 L CB 1.831 44.136 42.059 0.410 0.000 1.403 97 L HN 0.178 nan 8.230 nan 0.000 0.419 98 V N 0.056 120.121 119.914 0.251 0.000 3.007 98 V HA 0.701 4.823 4.120 0.003 0.000 0.311 98 V C -0.746 175.449 176.094 0.169 0.000 1.120 98 V CA -0.718 61.722 62.300 0.235 0.000 0.980 98 V CB 2.503 34.476 31.823 0.249 0.000 1.033 98 V HN 0.652 nan 8.190 nan 0.000 0.429 99 V N 1.632 121.637 119.914 0.153 0.000 2.435 99 V HA 0.451 4.573 4.120 0.003 0.000 0.290 99 V C -0.298 175.857 176.094 0.101 0.000 1.030 99 V CA -0.369 62.016 62.300 0.141 0.000 0.881 99 V CB 1.517 33.440 31.823 0.166 0.000 0.983 99 V HN 1.004 nan 8.190 nan 0.000 0.445 100 C N 4.114 123.447 119.300 0.055 0.000 2.411 100 C HA 0.597 5.059 4.460 0.003 0.000 0.330 100 C C 0.303 175.150 174.990 -0.238 0.000 1.224 100 C CA -0.956 58.033 59.018 -0.048 0.000 1.770 100 C CB 1.126 28.839 27.740 -0.045 0.000 2.297 100 C HN 1.014 nan 8.230 nan 0.000 0.507 101 D N 1.196 121.351 120.400 -0.407 0.000 2.398 101 D HA 0.268 4.910 4.640 0.003 0.000 0.264 101 D C 1.138 177.067 176.300 -0.619 0.000 1.263 101 D CA -0.205 53.227 54.000 -0.947 0.000 1.037 101 D CB 0.193 40.629 40.800 -0.606 0.000 1.101 101 D HN 0.640 nan 8.370 nan 0.000 0.551 102 G N -1.620 106.845 108.800 -0.559 0.000 3.042 102 G HA2 -0.022 3.940 3.960 0.003 0.000 0.212 102 G HA3 -0.022 3.940 3.960 0.003 0.000 0.212 102 G C 0.496 175.309 174.900 -0.146 0.000 1.166 102 G CA -0.176 44.775 45.100 -0.248 0.000 0.767 102 G HN 0.369 nan 8.290 nan 0.000 0.546 103 E N 0.111 120.220 120.200 -0.151 0.000 2.494 103 E HA 0.276 4.628 4.350 0.003 0.000 0.193 103 E C 1.823 178.365 176.600 -0.097 0.000 1.074 103 E CA 0.360 56.697 56.400 -0.105 0.000 0.867 103 E CB -0.265 29.384 29.700 -0.085 0.000 0.924 103 E HN 0.274 nan 8.360 nan 0.000 0.502 104 G N 1.244 109.974 108.800 -0.117 0.000 2.155 104 G HA2 -0.402 3.560 3.960 0.003 0.000 0.257 104 G HA3 -0.402 3.560 3.960 0.003 0.000 0.257 104 G C 0.130 174.985 174.900 -0.074 0.000 0.983 104 G CA 0.175 45.224 45.100 -0.084 0.000 0.676 104 G HN 0.266 nan 8.290 nan 0.000 0.528 105 R N -0.430 120.015 120.500 -0.092 0.000 2.390 105 R HA 0.509 4.851 4.340 0.003 0.000 0.291 105 R C 0.792 177.062 176.300 -0.051 0.000 1.070 105 R CA -0.570 55.488 56.100 -0.070 0.000 1.014 105 R CB 0.805 31.060 30.300 -0.075 0.000 1.007 105 R HN 0.309 nan 8.270 nan 0.000 0.466 106 I N 3.296 123.856 120.570 -0.016 0.000 2.533 106 I HA -0.065 4.107 4.170 0.003 0.000 0.284 106 I C 1.333 177.454 176.117 0.007 0.000 1.109 106 I CA 0.177 61.493 61.300 0.026 0.000 1.412 106 I CB 1.001 39.058 38.000 0.094 0.000 1.396 106 I HN 0.548 nan 8.210 nan 0.000 0.543 107 V N 2.416 122.345 119.914 0.026 0.000 3.451 107 V HA 0.587 4.709 4.120 0.003 0.000 0.288 107 V C 0.466 176.583 176.094 0.038 0.000 1.502 107 V CA 0.181 62.498 62.300 0.028 0.000 1.026 107 V CB 0.245 32.102 31.823 0.057 0.000 0.840 107 V HN 0.752 nan 8.190 nan 0.000 0.437 108 G N 0.382 109.216 108.800 0.057 0.000 2.733 108 G HA2 0.628 4.590 3.960 0.003 0.000 0.297 108 G HA3 0.628 4.590 3.960 0.003 0.000 0.297 108 G C -0.850 174.103 174.900 0.088 0.000 1.422 108 G CA 0.143 45.278 45.100 0.057 0.000 0.942 108 G HN 0.615 nan 8.290 nan 0.000 0.510 109 T N -1.886 112.713 114.554 0.075 0.000 2.903 109 T HA 0.902 5.254 4.350 0.003 0.000 0.299 109 T C -0.061 174.736 174.700 0.161 0.000 1.093 109 T CA -0.341 61.843 62.100 0.139 0.000 1.002 109 T CB 2.278 71.160 68.868 0.023 0.000 1.127 109 T HN 1.858 nan 8.240 nan 0.000 0.488 110 G N 0.277 109.213 108.800 0.227 0.000 2.673 110 G HA2 0.592 4.554 3.960 0.003 0.000 0.292 110 G HA3 0.592 4.554 3.960 0.003 0.000 0.292 110 G C -1.492 173.560 174.900 0.253 0.000 1.450 110 G CA -0.856 44.371 45.100 0.212 0.000 0.837 110 G HN 0.851 nan 8.290 nan 0.000 0.505 111 S N -0.782 115.049 115.700 0.218 0.000 2.542 111 S HA 0.733 5.205 4.470 0.003 0.000 0.293 111 S C -1.227 173.472 174.600 0.166 0.000 1.089 111 S CA -0.571 57.764 58.200 0.225 0.000 0.961 111 S CB 1.906 65.243 63.200 0.228 0.000 1.062 111 S HN 0.809 nan 8.310 nan 0.000 0.483 112 L N 2.925 124.248 121.223 0.166 0.000 2.356 112 L HA 0.735 5.077 4.340 0.003 0.000 0.277 112 L C -1.479 175.442 176.870 0.085 0.000 0.996 112 L CA -0.436 54.467 54.840 0.106 0.000 0.822 112 L CB 1.555 43.645 42.059 0.051 0.000 1.256 112 L HN 0.483 nan 8.230 nan 0.000 0.413 113 V N 5.509 125.421 119.914 -0.004 0.000 2.417 113 V HA 0.483 4.605 4.120 0.003 0.000 0.291 113 V C -0.370 175.714 176.094 -0.016 0.000 1.024 113 V CA -0.773 61.426 62.300 -0.168 0.000 0.861 113 V CB 1.728 33.313 31.823 -0.397 0.000 0.985 113 V HN 0.484 nan 8.190 nan 0.000 0.436 114 V N 4.424 124.328 119.914 -0.017 0.000 2.333 114 V HA 0.321 4.443 4.120 0.003 0.000 0.274 114 V C 0.297 176.397 176.094 0.010 0.000 1.028 114 V CA -0.362 61.951 62.300 0.022 0.000 0.851 114 V CB 1.299 33.157 31.823 0.058 0.000 1.000 114 V HN 0.948 nan 8.190 nan 0.000 0.456 115 E N 4.481 124.720 120.200 0.065 0.000 2.249 115 E HA 0.445 4.797 4.350 0.003 0.000 0.280 115 E C -0.577 176.028 176.600 0.009 0.000 1.016 115 E CA -0.941 55.490 56.400 0.051 0.000 0.830 115 E CB 0.934 30.746 29.700 0.185 0.000 1.081 115 E HN 0.463 nan 8.360 nan 0.000 0.395 116 R N 2.875 123.362 120.500 -0.022 0.000 2.297 116 R HA 0.349 4.691 4.340 0.003 0.000 0.308 116 R C -0.399 175.853 176.300 -0.079 0.000 1.029 116 R CA -0.164 55.901 56.100 -0.058 0.000 0.929 116 R CB 1.065 31.306 30.300 -0.098 0.000 1.046 116 R HN 0.385 nan 8.270 nan 0.000 0.461 117 K N 1.787 122.148 120.400 -0.066 0.000 2.306 117 K HA 0.372 4.694 4.320 0.003 0.000 0.236 117 K C 0.112 176.616 176.600 -0.161 0.000 1.013 117 K CA -0.712 55.551 56.287 -0.040 0.000 0.857 117 K CB 1.116 33.689 32.500 0.122 0.000 1.214 117 K HN 0.277 nan 8.250 nan 0.000 0.449 118 F N 0.646 120.642 119.950 0.076 0.000 2.317 118 F HA 0.161 4.690 4.527 0.004 0.000 0.293 118 F C 1.448 177.283 175.800 0.060 0.000 1.085 118 F CA -0.063 57.971 58.000 0.057 0.000 1.390 118 F CB 0.181 39.204 39.000 0.038 0.000 1.077 118 F HN 0.423 nan 8.300 nan 0.000 0.517 119 I N 0.987 121.706 120.570 0.248 0.000 3.094 119 I HA -0.233 3.939 4.170 0.003 0.000 0.291 119 I C 0.595 176.815 176.117 0.172 0.000 1.250 119 I CA 0.410 61.817 61.300 0.178 0.000 1.401 119 I CB 0.199 38.340 38.000 0.235 0.000 1.343 119 I HN 0.461 nan 8.210 nan 0.000 0.599 120 H N 3.831 122.843 119.070 -0.097 0.000 2.756 120 H HA -0.162 4.396 4.556 0.003 0.000 0.315 120 H C 0.754 176.009 175.328 -0.120 0.000 1.210 120 H CA 0.802 56.711 56.048 -0.232 0.000 1.150 120 H CB -1.612 27.779 29.762 -0.618 0.000 1.463 120 H HN 0.844 nan 8.280 nan 0.000 0.427 121 S N -0.157 115.546 115.700 0.005 0.000 3.608 121 S HA -0.230 4.242 4.470 0.003 0.000 0.382 121 S C 0.790 175.424 174.600 0.056 0.000 0.945 121 S CA 0.749 58.965 58.200 0.025 0.000 1.256 121 S CB -1.605 61.594 63.200 -0.002 0.000 0.913 121 S HN 0.657 nan 8.310 nan 0.000 0.518 122 L N -1.766 119.509 121.223 0.087 0.000 3.634 122 L HA -0.200 4.142 4.340 0.003 0.000 0.423 122 L C 1.174 178.078 176.870 0.057 0.000 1.253 122 L CA 0.278 55.151 54.840 0.056 0.000 0.885 122 L CB -2.532 39.549 42.059 0.036 0.000 1.789 122 L HN 0.785 nan 8.230 nan 0.000 0.904 123 G N 0.173 109.045 108.800 0.120 0.000 2.651 123 G HA2 0.590 4.552 3.960 0.003 0.000 0.260 123 G HA3 0.590 4.552 3.960 0.003 0.000 0.260 123 G C -0.061 174.946 174.900 0.178 0.000 1.216 123 G CA -0.506 44.716 45.100 0.203 0.000 0.913 123 G HN 0.184 nan 8.290 nan 0.000 0.535 124 M N -0.207 119.490 119.600 0.162 0.000 2.464 124 M HA 0.410 4.892 4.480 0.003 0.000 0.308 124 M C -1.126 175.040 176.300 -0.224 0.000 1.127 124 M CA -0.751 54.545 55.300 -0.007 0.000 0.913 124 M CB 2.702 35.283 32.600 -0.031 0.000 1.689 124 M HN 0.145 nan 8.290 nan 0.000 0.445 125 V N 1.385 121.137 119.914 -0.270 0.000 2.487 125 V HA 0.609 4.731 4.120 0.003 0.000 0.298 125 V C 0.331 176.194 176.094 -0.385 0.000 1.028 125 V CA -0.750 61.249 62.300 -0.502 0.000 0.860 125 V CB 1.847 33.361 31.823 -0.515 0.000 0.991 125 V HN 1.013 nan 8.190 nan 0.000 0.427 126 G N 2.248 110.808 108.800 -0.400 0.000 2.370 126 G HA2 0.499 4.461 3.960 0.003 0.000 0.272 126 G HA3 0.499 4.461 3.960 0.003 0.000 0.272 126 G C -0.814 173.855 174.900 -0.384 0.000 1.208 126 G CA -0.177 44.763 45.100 -0.266 0.000 0.856 126 G HN 0.812 nan 8.290 nan 0.000 0.500 127 H N 1.274 120.294 119.070 -0.083 0.000 2.587 127 H HA 0.335 4.893 4.556 0.003 0.000 0.325 127 H C 0.098 175.402 175.328 -0.040 0.000 1.012 127 H CA -0.522 55.487 56.048 -0.065 0.000 1.213 127 H CB 1.575 31.291 29.762 -0.078 0.000 1.431 127 H HN 0.332 nan 8.280 nan 0.000 0.492 128 I N 3.725 124.325 120.570 0.050 0.000 2.395 128 I HA 0.146 4.318 4.170 0.003 0.000 0.289 128 I C -0.129 176.011 176.117 0.039 0.000 1.023 128 I CA -0.053 61.270 61.300 0.039 0.000 1.350 128 I CB 0.619 38.614 38.000 -0.007 0.000 1.409 128 I HN 0.527 nan 8.210 nan 0.000 0.507 129 E N 4.891 125.136 120.200 0.074 0.000 2.367 129 E HA 0.229 4.581 4.350 0.003 0.000 0.273 129 E C -1.070 175.594 176.600 0.108 0.000 0.903 129 E CA -0.671 55.776 56.400 0.078 0.000 0.764 129 E CB 1.757 31.508 29.700 0.084 0.000 1.252 129 E HN 0.488 nan 8.360 nan 0.000 0.446 130 D N 1.062 121.519 120.400 0.096 0.000 2.705 130 D HA -0.149 4.493 4.640 0.003 0.000 0.240 130 D C -0.273 176.089 176.300 0.104 0.000 1.137 130 D CA 0.660 54.721 54.000 0.100 0.000 0.677 130 D CB -0.911 39.963 40.800 0.124 0.000 1.049 130 D HN 0.252 nan 8.370 nan 0.000 0.427 131 I N 0.287 120.922 120.570 0.109 0.000 2.371 131 I HA 0.552 4.724 4.170 0.003 0.000 0.290 131 I C 0.920 177.063 176.117 0.042 0.000 1.028 131 I CA -0.600 60.766 61.300 0.110 0.000 1.345 131 I CB 0.820 38.933 38.000 0.188 0.000 1.407 131 I HN 0.209 nan 8.210 nan 0.000 0.501 132 A N 6.419 129.246 122.820 0.011 0.000 2.517 132 A HA 0.755 5.077 4.320 0.003 0.000 0.297 132 A C -1.334 176.224 177.584 -0.043 0.000 1.050 132 A CA -0.478 51.537 52.037 -0.036 0.000 0.694 132 A CB 1.728 20.702 19.000 -0.044 0.000 1.277 132 A HN 0.338 nan 8.150 nan 0.000 0.400 133 V N 1.915 121.788 119.914 -0.070 0.000 2.588 133 V HA 0.355 4.477 4.120 0.003 0.000 0.304 133 V C 0.323 176.386 176.094 -0.052 0.000 1.042 133 V CA -0.643 61.626 62.300 -0.052 0.000 0.877 133 V CB 1.710 33.491 31.823 -0.071 0.000 0.996 133 V HN 1.063 nan 8.190 nan 0.000 0.425 134 E N 3.705 123.885 120.200 -0.032 0.000 2.568 134 E HA -0.052 4.300 4.350 0.003 0.000 0.262 134 E C 0.914 177.494 176.600 -0.032 0.000 0.961 134 E CA 0.132 56.513 56.400 -0.032 0.000 0.945 134 E CB 0.600 30.289 29.700 -0.018 0.000 0.924 134 E HN 0.573 nan 8.360 nan 0.000 0.467 135 K N 2.931 123.309 120.400 -0.036 0.000 2.074 135 K HA -0.182 4.140 4.320 0.003 0.000 0.209 135 K C 1.784 178.368 176.600 -0.027 0.000 1.048 135 K CA 1.454 57.719 56.287 -0.037 0.000 0.926 135 K CB -0.260 32.220 32.500 -0.034 0.000 0.713 135 K HN 0.745 nan 8.250 nan 0.000 0.444 136 G N 0.526 109.316 108.800 -0.017 0.000 2.509 136 G HA2 -0.194 3.768 3.960 0.003 0.000 0.218 136 G HA3 -0.194 3.768 3.960 0.003 0.000 0.218 136 G C 1.209 176.113 174.900 0.005 0.000 1.124 136 G CA 0.293 45.389 45.100 -0.006 0.000 0.776 136 G HN 0.236 nan 8.290 nan 0.000 0.547 137 Q N -0.130 119.675 119.800 0.009 0.000 2.247 137 Q HA 0.161 4.503 4.340 0.003 0.000 0.211 137 Q C 0.660 176.656 176.000 -0.007 0.000 0.861 137 Q CA -0.034 55.787 55.803 0.030 0.000 0.949 137 Q CB 0.599 29.384 28.738 0.079 0.000 1.115 137 Q HN 0.581 nan 8.270 nan 0.000 0.507 138 Q N -0.194 119.586 119.800 -0.033 0.000 2.417 138 Q HA 0.295 4.637 4.340 0.003 0.000 0.241 138 Q C 0.622 176.588 176.000 -0.056 0.000 1.008 138 Q CA 0.666 56.431 55.803 -0.063 0.000 0.901 138 Q CB 0.466 29.154 28.738 -0.083 0.000 1.259 138 Q HN 0.446 nan 8.270 nan 0.000 0.489 139 G N 1.246 110.005 108.800 -0.068 0.000 2.176 139 G HA2 -0.306 3.656 3.960 0.003 0.000 0.252 139 G HA3 -0.306 3.656 3.960 0.003 0.000 0.252 139 G C 0.152 175.029 174.900 -0.039 0.000 1.024 139 G CA 0.457 45.529 45.100 -0.046 0.000 0.755 139 G HN 0.596 nan 8.290 nan 0.000 0.507 140 K N -0.400 119.970 120.400 -0.050 0.000 2.536 140 K HA 0.270 4.592 4.320 0.003 0.000 0.203 140 K C 1.130 177.686 176.600 -0.073 0.000 1.063 140 K CA -0.172 56.072 56.287 -0.073 0.000 1.063 140 K CB 0.526 32.957 32.500 -0.116 0.000 0.843 140 K HN 0.140 nan 8.250 nan 0.000 0.521 141 K N -0.175 120.210 120.400 -0.026 0.000 3.553 141 K HA -0.199 4.123 4.320 0.003 0.000 0.303 141 K C 0.949 177.559 176.600 0.018 0.000 1.327 141 K CA 0.676 56.968 56.287 0.008 0.000 0.983 141 K CB -2.026 30.468 32.500 -0.010 0.000 1.275 141 K HN 0.246 nan 8.250 nan 0.000 0.453 142 L N -0.420 120.798 121.223 -0.008 0.000 2.046 142 L HA -0.118 4.224 4.340 0.003 0.000 0.208 142 L C 2.522 179.435 176.870 0.072 0.000 1.077 142 L CA 2.046 56.899 54.840 0.022 0.000 0.747 142 L CB -0.628 41.444 42.059 0.023 0.000 0.896 142 L HN 0.423 nan 8.230 nan 0.000 0.432 143 G N 0.418 109.256 108.800 0.065 0.000 2.418 143 G HA2 -0.275 3.687 3.960 0.003 0.000 0.217 143 G HA3 -0.275 3.687 3.960 0.003 0.000 0.217 143 G C 1.597 176.719 174.900 0.372 0.000 1.158 143 G CA 0.730 45.916 45.100 0.143 0.000 0.771 143 G HN 0.221 nan 8.290 nan 0.000 0.545 144 L N 0.738 122.165 121.223 0.340 0.000 2.013 144 L HA -0.057 4.285 4.340 0.003 0.000 0.212 144 L C 2.781 179.720 176.870 0.115 0.000 1.073 144 L CA 1.783 56.723 54.840 0.167 0.000 0.753 144 L CB -0.348 41.768 42.059 0.095 0.000 0.890 144 L HN 0.015 nan 8.230 nan 0.000 0.432 145 R N -0.076 120.485 120.500 0.102 0.000 2.096 145 R HA -0.048 4.294 4.340 0.003 0.000 0.235 145 R C 2.314 178.680 176.300 0.109 0.000 1.127 145 R CA 1.760 57.909 56.100 0.083 0.000 0.968 145 R CB -1.091 29.245 30.300 0.061 0.000 0.861 145 R HN 0.485 nan 8.270 nan 0.000 0.440 146 I N 0.645 121.297 120.570 0.138 0.000 2.179 146 I HA -0.266 3.906 4.170 0.003 0.000 0.242 146 I C 2.068 178.285 176.117 0.167 0.000 1.088 146 I CA 1.080 62.475 61.300 0.158 0.000 1.357 146 I CB -0.263 37.837 38.000 0.167 0.000 1.051 146 I HN -0.004 nan 8.210 nan 0.000 0.409 147 I N 0.467 121.143 120.570 0.176 0.000 2.226 147 I HA -0.276 3.896 4.170 0.003 0.000 0.245 147 I C 2.542 178.761 176.117 0.170 0.000 1.100 147 I CA 1.668 63.069 61.300 0.167 0.000 1.374 147 I CB -1.292 36.776 38.000 0.114 0.000 1.057 147 I HN 0.397 nan 8.210 nan 0.000 0.413 148 Q N 0.501 120.383 119.800 0.136 0.000 2.124 148 Q HA -0.147 4.195 4.340 0.003 0.000 0.202 148 Q C 2.424 178.504 176.000 0.134 0.000 0.977 148 Q CA 1.846 57.722 55.803 0.123 0.000 0.850 148 Q CB -0.196 28.589 28.738 0.078 0.000 0.901 148 Q HN 0.551 nan 8.270 nan 0.000 0.429 149 A N 0.775 123.669 122.820 0.123 0.000 1.898 149 A HA -0.132 4.190 4.320 0.003 0.000 0.216 149 A C 2.054 179.741 177.584 0.171 0.000 1.181 149 A CA 1.009 53.125 52.037 0.131 0.000 0.620 149 A CB -0.584 18.494 19.000 0.129 0.000 0.819 149 A HN 0.269 nan 8.150 nan 0.000 0.442 150 L N -0.719 120.594 121.223 0.152 0.000 2.056 150 L HA -0.169 4.173 4.340 0.003 0.000 0.207 150 L C 2.125 179.042 176.870 0.079 0.000 1.078 150 L CA 1.382 56.286 54.840 0.108 0.000 0.749 150 L CB -0.627 41.506 42.059 0.123 0.000 0.901 150 L HN 0.252 nan 8.230 nan 0.000 0.433 151 D N -0.823 119.655 120.400 0.131 0.000 2.144 151 D HA -0.241 4.401 4.640 0.003 0.000 0.199 151 D C 1.900 178.234 176.300 0.057 0.000 0.984 151 D CA 1.119 55.176 54.000 0.095 0.000 0.834 151 D CB -0.113 40.766 40.800 0.131 0.000 0.955 151 D HN 0.311 nan 8.370 nan 0.000 0.465 152 Y N 0.783 121.070 120.300 -0.021 0.000 2.181 152 Y HA -0.226 4.325 4.550 0.003 0.000 0.288 152 Y C 2.108 177.952 175.900 -0.093 0.000 1.146 152 Y CA 1.245 59.321 58.100 -0.039 0.000 1.164 152 Y CB -0.293 38.163 38.460 -0.007 0.000 0.982 152 Y HN -0.173 nan 8.280 nan 0.000 0.515 153 V N 0.654 120.560 119.914 -0.012 0.000 2.261 153 V HA -0.356 3.766 4.120 0.003 0.000 0.246 153 V C 2.726 178.601 176.094 -0.364 0.000 1.047 153 V CA 1.943 64.081 62.300 -0.270 0.000 1.015 153 V CB -1.678 29.890 31.823 -0.424 0.000 0.642 153 V HN 0.584 nan 8.190 nan 0.000 0.446 154 A N -0.479 122.181 122.820 -0.267 0.000 1.883 154 A HA -0.286 4.036 4.320 0.003 0.000 0.217 154 A C 2.346 179.795 177.584 -0.224 0.000 1.186 154 A CA 2.080 53.974 52.037 -0.239 0.000 0.624 154 A CB -0.563 18.337 19.000 -0.168 0.000 0.822 154 A HN 0.533 nan 8.150 nan 0.000 0.444 155 E N 0.100 120.171 120.200 -0.214 0.000 2.072 155 E HA -0.205 4.147 4.350 0.003 0.000 0.191 155 E C 2.035 178.492 176.600 -0.237 0.000 0.985 155 E CA 1.557 57.837 56.400 -0.200 0.000 0.801 155 E CB -0.251 29.342 29.700 -0.178 0.000 0.750 155 E HN 0.649 nan 8.360 nan 0.000 0.452 156 K N 0.423 120.611 120.400 -0.353 0.000 2.097 156 K HA -0.100 4.222 4.320 0.003 0.000 0.206 156 K C 2.041 178.507 176.600 -0.223 0.000 1.049 156 K CA 1.395 57.472 56.287 -0.351 0.000 0.933 156 K CB 0.022 32.199 32.500 -0.537 0.000 0.717 156 K HN 0.153 nan 8.250 nan 0.000 0.442 157 V N -3.550 116.231 119.914 -0.222 0.000 3.623 157 V HA 0.310 4.432 4.120 0.003 0.000 0.271 157 V C 0.847 176.879 176.094 -0.104 0.000 1.248 157 V CA 0.698 62.908 62.300 -0.149 0.000 1.156 157 V CB 0.088 31.813 31.823 -0.163 0.000 0.870 157 V HN 0.392 nan 8.190 nan 0.000 0.453 158 G N -0.904 107.828 108.800 -0.113 0.000 2.154 158 G HA2 -0.203 3.759 3.960 0.003 0.000 0.186 158 G HA3 -0.203 3.759 3.960 0.003 0.000 0.186 158 G C 0.116 174.984 174.900 -0.053 0.000 1.000 158 G CA -0.208 44.851 45.100 -0.068 0.000 0.664 158 G HN 0.638 nan 8.290 nan 0.000 0.513 159 C N 0.754 119.993 119.300 -0.103 0.000 2.676 159 C HA 0.420 4.882 4.460 0.003 0.000 0.416 159 C C 1.911 176.841 174.990 -0.100 0.000 1.299 159 C CA 0.667 59.602 59.018 -0.139 0.000 2.048 159 C CB -0.658 26.946 27.740 -0.227 0.000 2.713 159 C HN 0.618 nan 8.230 nan 0.000 0.624 160 Y N 0.890 121.105 120.300 -0.142 0.000 2.517 160 Y HA 0.252 4.804 4.550 0.003 0.000 0.281 160 Y C 0.644 176.446 175.900 -0.163 0.000 1.125 160 Y CA 0.130 58.144 58.100 -0.143 0.000 1.283 160 Y CB -0.344 38.022 38.460 -0.157 0.000 1.042 160 Y HN 0.716 nan 8.280 nan 0.000 0.547 161 K N -1.015 119.072 120.400 -0.520 0.000 2.615 161 K HA 0.611 4.933 4.320 0.003 0.000 0.291 161 K C -1.522 174.839 176.600 -0.398 0.000 1.017 161 K CA -0.831 55.219 56.287 -0.394 0.000 0.882 161 K CB 1.613 33.886 32.500 -0.378 0.000 1.522 161 K HN -0.143 nan 8.250 nan 0.000 0.412 162 T N 1.673 116.065 114.554 -0.270 0.000 2.861 162 T HA 0.596 4.948 4.350 0.003 0.000 0.287 162 T C -0.428 174.246 174.700 -0.043 0.000 1.003 162 T CA -0.810 61.189 62.100 -0.168 0.000 0.977 162 T CB 0.650 69.515 68.868 -0.005 0.000 0.996 162 T HN 0.605 nan 8.240 nan 0.000 0.448 163 I N 1.202 121.712 120.570 -0.100 0.000 3.002 163 I HA 0.948 5.120 4.170 0.003 0.000 0.310 163 I C -1.645 174.456 176.117 -0.026 0.000 1.087 163 I CA -1.624 59.669 61.300 -0.012 0.000 1.017 163 I CB 2.079 40.020 38.000 -0.098 0.000 1.226 163 I HN 0.630 nan 8.210 nan 0.000 0.443 164 L N -0.021 121.163 121.223 -0.065 0.000 2.720 164 L HA 0.714 5.056 4.340 0.003 0.000 0.261 164 L C -1.789 174.986 176.870 -0.159 0.000 1.046 164 L CA -0.593 54.156 54.840 -0.152 0.000 0.886 164 L CB 1.698 43.538 42.059 -0.364 0.000 1.493 164 L HN 0.484 nan 8.230 nan 0.000 0.407 165 D N 0.488 120.803 120.400 -0.141 0.000 2.252 165 D HA 0.731 5.373 4.640 0.003 0.000 0.245 165 D C -0.742 175.469 176.300 -0.148 0.000 1.009 165 D CA -0.000 53.935 54.000 -0.108 0.000 0.870 165 D CB 2.224 43.004 40.800 -0.035 0.000 1.251 165 D HN 1.031 nan 8.370 nan 0.000 0.460 166 C N -0.563 118.681 119.300 -0.095 0.000 3.285 166 C HA 0.819 5.281 4.460 0.003 0.000 0.320 166 C C 0.153 175.172 174.990 0.048 0.000 1.411 166 C CA -0.833 58.175 59.018 -0.016 0.000 1.429 166 C CB 1.029 28.763 27.740 -0.011 0.000 1.812 166 C HN 0.597 nan 8.230 nan 0.000 0.454 167 S N 0.392 116.148 115.700 0.092 0.000 2.672 167 S HA 0.396 4.868 4.470 0.003 0.000 0.276 167 S C 0.700 175.349 174.600 0.083 0.000 1.207 167 S CA -0.136 58.109 58.200 0.075 0.000 1.002 167 S CB 0.791 64.031 63.200 0.067 0.000 0.998 167 S HN 0.845 nan 8.310 nan 0.000 0.542 168 E N 1.029 121.266 120.200 0.061 0.000 2.118 168 E HA -0.159 4.193 4.350 0.003 0.000 0.195 168 E C 2.216 178.856 176.600 0.066 0.000 0.992 168 E CA 1.524 57.960 56.400 0.060 0.000 0.804 168 E CB -0.738 28.988 29.700 0.043 0.000 0.741 168 E HN 0.822 nan 8.360 nan 0.000 0.458 169 A N 1.369 124.224 122.820 0.059 0.000 2.015 169 A HA -0.121 4.201 4.320 0.003 0.000 0.219 169 A C 1.773 179.398 177.584 0.069 0.000 1.163 169 A CA 1.090 53.157 52.037 0.051 0.000 0.646 169 A CB -0.122 18.897 19.000 0.033 0.000 0.806 169 A HN 0.082 nan 8.150 nan 0.000 0.448 170 N N -0.795 117.971 118.700 0.110 0.000 2.299 170 N HA 0.005 4.747 4.740 0.003 0.000 0.187 170 N C 1.395 177.057 175.510 0.254 0.000 1.099 170 N CA 0.578 53.728 53.050 0.166 0.000 0.867 170 N CB -0.004 38.623 38.487 0.233 0.000 0.974 170 N HN 0.715 nan 8.380 nan 0.000 0.477 171 E N 0.651 120.976 120.200 0.208 0.000 2.130 171 E HA -0.148 4.204 4.350 0.003 0.000 0.196 171 E C 1.727 178.433 176.600 0.176 0.000 0.998 171 E CA 1.330 57.861 56.400 0.218 0.000 0.806 171 E CB -0.114 29.667 29.700 0.134 0.000 0.738 171 E HN 0.342 nan 8.360 nan 0.000 0.459 172 G N 0.293 109.167 108.800 0.123 0.000 2.432 172 G HA2 -0.284 3.678 3.960 0.003 0.000 0.219 172 G HA3 -0.284 3.678 3.960 0.003 0.000 0.219 172 G C 1.336 176.275 174.900 0.064 0.000 1.135 172 G CA 0.574 45.724 45.100 0.083 0.000 0.767 172 G HN 0.418 nan 8.290 nan 0.000 0.550 173 F N 0.393 120.283 119.950 -0.100 0.000 2.102 173 F HA -0.097 4.432 4.527 0.003 0.000 0.298 173 F C 2.446 178.069 175.800 -0.295 0.000 1.105 173 F CA 1.408 59.262 58.000 -0.243 0.000 1.239 173 F CB -0.060 38.699 39.000 -0.401 0.000 0.991 173 F HN 0.194 nan 8.300 nan 0.000 0.474 174 Y N 0.376 120.546 120.300 -0.216 0.000 2.293 174 Y HA -0.156 4.396 4.550 0.003 0.000 0.291 174 Y C 2.311 178.134 175.900 -0.128 0.000 1.137 174 Y CA 1.341 59.247 58.100 -0.324 0.000 1.202 174 Y CB -0.438 37.906 38.460 -0.193 0.000 0.990 174 Y HN 0.086 nan 8.280 nan 0.000 0.537 175 I N 0.176 120.780 120.570 0.058 0.000 2.226 175 I HA -0.315 3.857 4.170 0.003 0.000 0.245 175 I C 2.064 178.176 176.117 -0.007 0.000 1.100 175 I CA 1.510 62.844 61.300 0.056 0.000 1.374 175 I CB -0.330 37.703 38.000 0.055 0.000 1.057 175 I HN 0.143 nan 8.210 nan 0.000 0.413 176 K N -0.086 120.263 120.400 -0.085 0.000 2.362 176 K HA -0.083 4.239 4.320 0.003 0.000 0.200 176 K C 1.791 178.310 176.600 -0.135 0.000 1.046 176 K CA 0.917 57.146 56.287 -0.098 0.000 0.952 176 K CB -0.160 32.291 32.500 -0.082 0.000 0.753 176 K HN 0.408 nan 8.250 nan 0.000 0.466 177 C N 0.289 119.463 119.300 -0.210 0.000 2.626 177 C HA 0.168 4.630 4.460 0.003 0.000 0.266 177 C C 1.402 176.469 174.990 0.128 0.000 1.317 177 C CA 0.282 59.237 59.018 -0.105 0.000 1.716 177 C CB -0.849 26.747 27.740 -0.240 0.000 1.819 177 C HN 0.748 nan 8.230 nan 0.000 0.578 178 G N 0.110 108.971 108.800 0.101 0.000 2.132 178 G HA2 -0.237 3.725 3.960 0.003 0.000 0.234 178 G HA3 -0.237 3.725 3.960 0.003 0.000 0.234 178 G C -0.110 174.805 174.900 0.025 0.000 0.989 178 G CA -0.393 44.738 45.100 0.052 0.000 0.676 178 G HN 0.476 nan 8.290 nan 0.000 0.522 179 F N 0.046 119.985 119.950 -0.019 0.000 2.378 179 F HA 0.721 5.250 4.527 0.003 0.000 0.325 179 F C 0.804 176.604 175.800 0.001 0.000 1.097 179 F CA -0.427 57.570 58.000 -0.005 0.000 1.079 179 F CB 1.378 40.389 39.000 0.018 0.000 1.240 179 F HN -0.091 nan 8.300 nan 0.000 0.519 180 K N 0.693 121.175 120.400 0.136 0.000 2.375 180 K HA 0.346 4.668 4.320 0.003 0.000 0.249 180 K C -0.752 175.902 176.600 0.090 0.000 0.942 180 K CA -1.014 55.325 56.287 0.085 0.000 0.806 180 K CB 1.797 34.313 32.500 0.026 0.000 1.227 180 K HN 0.418 nan 8.250 nan 0.000 0.430 181 R N 1.255 121.798 120.500 0.072 0.000 2.538 181 R HA 0.071 4.413 4.340 0.003 0.000 0.282 181 R C -0.250 176.076 176.300 0.043 0.000 1.009 181 R CA 0.668 56.802 56.100 0.058 0.000 1.063 181 R CB 0.402 30.731 30.300 0.049 0.000 0.945 181 R HN 0.864 nan 8.270 nan 0.000 0.414 182 A N 3.070 125.914 122.820 0.040 0.000 2.427 182 A HA 0.365 4.687 4.320 0.003 0.000 0.225 182 A C 0.403 178.006 177.584 0.031 0.000 1.257 182 A CA 0.566 52.622 52.037 0.033 0.000 0.985 182 A CB 0.889 19.907 19.000 0.031 0.000 1.136 182 A HN 0.882 nan 8.150 nan 0.000 0.538 183 G N -1.099 107.719 108.800 0.030 0.000 2.336 183 G HA2 0.431 4.393 3.960 0.003 0.000 0.286 183 G HA3 0.431 4.393 3.960 0.003 0.000 0.286 183 G C -1.851 173.065 174.900 0.026 0.000 1.269 183 G CA -0.694 44.423 45.100 0.029 0.000 0.873 183 G HN 0.396 nan 8.290 nan 0.000 0.494 184 L N 0.547 121.786 121.223 0.026 0.000 2.346 184 L HA 0.592 4.934 4.340 0.003 0.000 0.274 184 L C 0.094 176.979 176.870 0.025 0.000 1.007 184 L CA -0.758 54.097 54.840 0.025 0.000 0.818 184 L CB 2.187 44.261 42.059 0.025 0.000 1.284 184 L HN 0.686 nan 8.230 nan 0.000 0.424 185 E N 3.433 123.647 120.200 0.024 0.000 2.229 185 E HA 0.341 4.693 4.350 0.003 0.000 0.283 185 E C -1.121 175.498 176.600 0.031 0.000 1.030 185 E CA -0.659 55.756 56.400 0.025 0.000 0.836 185 E CB 0.869 30.583 29.700 0.024 0.000 1.068 185 E HN 0.363 nan 8.360 nan 0.000 0.401 186 M N 2.400 122.017 119.600 0.029 0.000 2.508 186 M HA 0.619 5.101 4.480 0.003 0.000 0.327 186 M C -0.569 175.751 176.300 0.033 0.000 1.160 186 M CA -0.815 54.506 55.300 0.034 0.000 0.980 186 M CB 1.406 34.022 32.600 0.027 0.000 1.693 186 M HN 0.554 nan 8.290 nan 0.000 0.452 187 A N 1.141 123.994 122.820 0.056 0.000 2.498 187 A HA 0.700 5.022 4.320 0.003 0.000 0.298 187 A C -1.628 176.015 177.584 0.099 0.000 1.075 187 A CA -0.614 51.450 52.037 0.044 0.000 0.714 187 A CB 1.608 20.674 19.000 0.111 0.000 1.299 187 A HN 0.978 nan 8.150 nan 0.000 0.407 188 H N 1.224 120.200 119.070 -0.155 0.000 2.906 188 H HA 0.490 5.048 4.556 0.003 0.000 0.324 188 H C -1.822 173.229 175.328 -0.460 0.000 0.973 188 H CA -0.309 55.620 56.048 -0.198 0.000 1.321 188 H CB 0.745 30.387 29.762 -0.199 0.000 1.535 188 H HN 0.660 nan 8.280 nan 0.000 0.518 189 Y N 3.951 124.007 120.300 -0.408 0.000 2.308 189 Y HA 0.120 4.671 4.550 0.003 0.000 0.329 189 Y C -0.125 175.379 175.900 -0.660 0.000 1.111 189 Y CA -0.312 57.488 58.100 -0.500 0.000 1.179 189 Y CB 0.735 39.083 38.460 -0.187 0.000 1.201 189 Y HN 0.553 nan 8.280 nan 0.000 0.483 190 Y N 0.000 120.209 120.300 -0.152 0.000 2.660 190 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 190 Y CA 0.000 58.019 58.100 -0.136 0.000 1.940 190 Y CB 0.000 38.373 38.460 -0.144 0.000 1.050 190 Y HN 0.000 nan 8.280 nan 0.000 0.758