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 2zrt_1_G DATA FIRST_RESID 26 DATA SEQUENCE SFLWNVFQRV DKDRSGVISD TELQQALSNG TWTPFNPVTV RSIISMFDRE DATA SEQUENCE NKAGVNFSEF TGVWKYITDW QNVFRTYDRD NSGMIDKNEL KQALSGFGYR DATA SEQUENCE LSDQFHDILI RKFDRQGRGQ IAFDDFIQGC IVLQRLTDIF RRYDTDQDGW DATA SEQUENCE IQVSYEQYLS MVF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.787 174.600 0.312 0.000 1.055 26 S CA 0.000 58.331 58.200 0.218 0.000 1.107 26 S CB 0.000 63.285 63.200 0.142 0.000 0.593 27 F N 1.376 121.377 119.950 0.085 0.000 2.757 27 F HA 0.490 5.018 4.527 0.003 0.000 0.292 27 F C 0.744 176.575 175.800 0.052 0.000 1.204 27 F CA -0.332 57.712 58.000 0.074 0.000 1.417 27 F CB -0.366 38.654 39.000 0.034 0.000 1.001 27 F HN 0.354 nan 8.300 nan 0.000 0.508 28 L N 0.660 121.903 121.223 0.032 0.000 2.672 28 L HA -0.033 4.308 4.340 0.003 0.000 0.236 28 L C 0.940 177.645 176.870 -0.276 0.000 1.186 28 L CA -0.021 54.766 54.840 -0.089 0.000 0.977 28 L CB -0.204 41.860 42.059 0.007 0.000 1.203 28 L HN 0.462 nan 8.230 nan 0.000 0.448 29 W N 0.119 121.109 121.300 -0.517 0.000 3.194 29 W HA 0.151 4.813 4.660 0.002 0.000 0.408 29 W C 1.076 177.242 176.519 -0.589 0.000 1.072 29 W CA -0.042 56.914 57.345 -0.648 0.000 1.953 29 W CB 0.279 29.410 29.460 -0.548 0.000 1.091 29 W HN 0.263 nan 8.180 nan 0.000 0.699 30 N N -0.885 117.588 118.700 -0.379 0.000 2.419 30 N HA 0.010 4.752 4.740 0.003 0.000 0.216 30 N C -0.383 175.020 175.510 -0.178 0.000 1.118 30 N CA 0.768 53.610 53.050 -0.348 0.000 0.850 30 N CB 0.466 38.594 38.487 -0.598 0.000 1.292 30 N HN -0.263 nan 8.380 nan 0.000 0.467 31 V N 2.283 122.099 119.914 -0.163 0.000 2.239 31 V HA 0.379 4.501 4.120 0.003 0.000 0.267 31 V C -0.582 175.480 176.094 -0.053 0.000 1.056 31 V CA -0.266 61.980 62.300 -0.090 0.000 0.830 31 V CB 0.302 32.071 31.823 -0.090 0.000 1.090 31 V HN 0.235 nan 8.190 nan 0.000 0.459 32 F N 2.252 122.082 119.950 -0.200 0.000 2.157 32 F HA 0.177 4.706 4.527 0.003 0.000 0.277 32 F C 1.751 177.462 175.800 -0.147 0.000 0.904 32 F CA 0.437 58.304 58.000 -0.221 0.000 1.121 32 F CB 0.935 39.753 39.000 -0.302 0.000 1.195 32 F HN 0.290 nan 8.300 nan 0.000 0.726 33 Q N 1.044 120.922 119.800 0.131 0.000 2.282 33 Q HA 0.131 4.472 4.340 0.003 0.000 0.206 33 Q C 1.365 177.362 176.000 -0.005 0.000 0.878 33 Q CA 0.041 55.883 55.803 0.065 0.000 0.944 33 Q CB 0.387 29.200 28.738 0.126 0.000 1.100 33 Q HN 0.489 nan 8.270 nan 0.000 0.509 34 R N -1.126 119.359 120.500 -0.025 0.000 2.280 34 R HA 0.105 4.447 4.340 0.003 0.000 0.195 34 R C 1.183 177.454 176.300 -0.048 0.000 0.935 34 R CA 0.419 56.500 56.100 -0.030 0.000 1.033 34 R CB 0.255 30.540 30.300 -0.025 0.000 0.964 34 R HN -0.015 nan 8.270 nan 0.000 0.489 35 V N 0.284 120.149 119.914 -0.081 0.000 3.013 35 V HA 0.043 4.165 4.120 0.003 0.000 0.238 35 V C 0.055 176.085 176.094 -0.107 0.000 1.161 35 V CA 0.229 62.475 62.300 -0.091 0.000 1.170 35 V CB 0.018 31.778 31.823 -0.105 0.000 0.917 35 V HN 0.121 nan 8.190 nan 0.000 0.478 36 D N 1.207 121.511 120.400 -0.160 0.000 2.443 36 D HA 0.049 4.691 4.640 0.003 0.000 0.239 36 D C 1.087 177.338 176.300 -0.083 0.000 1.136 36 D CA 0.345 54.249 54.000 -0.161 0.000 0.879 36 D CB 1.141 41.778 40.800 -0.272 0.000 1.195 36 D HN 0.152 nan 8.370 nan 0.000 0.443 37 K N 1.490 121.854 120.400 -0.060 0.000 2.007 37 K HA -0.080 4.242 4.320 0.003 0.000 0.206 37 K C 0.401 176.992 176.600 -0.014 0.000 1.047 37 K CA 0.882 57.152 56.287 -0.029 0.000 0.937 37 K CB 0.245 32.733 32.500 -0.020 0.000 0.718 37 K HN 0.641 nan 8.250 nan 0.000 0.438 38 D N -0.645 119.748 120.400 -0.011 0.000 2.449 38 D HA 0.201 4.843 4.640 0.003 0.000 0.250 38 D C -0.826 175.494 176.300 0.034 0.000 1.050 38 D CA -0.724 53.283 54.000 0.011 0.000 1.024 38 D CB 1.126 41.934 40.800 0.014 0.000 1.218 38 D HN -0.082 nan 8.370 nan 0.000 0.566 39 R N 0.061 120.591 120.500 0.051 0.000 2.443 39 R HA 0.358 4.700 4.340 0.003 0.000 0.287 39 R C 0.057 176.402 176.300 0.074 0.000 1.425 39 R CA -0.372 55.780 56.100 0.087 0.000 1.300 39 R CB 1.380 31.721 30.300 0.068 0.000 1.129 39 R HN 0.293 nan 8.270 nan 0.000 0.577 40 S N -0.053 115.703 115.700 0.095 0.000 2.427 40 S HA 0.252 4.724 4.470 0.003 0.000 0.224 40 S C 1.451 176.090 174.600 0.064 0.000 1.047 40 S CA 0.648 58.890 58.200 0.071 0.000 0.953 40 S CB 0.539 63.781 63.200 0.070 0.000 0.824 40 S HN 0.819 nan 8.310 nan 0.000 0.502 41 G N 0.398 109.251 108.800 0.088 0.000 2.612 41 G HA2 -0.182 3.779 3.960 0.003 0.000 0.200 41 G HA3 -0.182 3.779 3.960 0.003 0.000 0.200 41 G C -0.035 174.900 174.900 0.059 0.000 1.053 41 G CA -0.008 45.107 45.100 0.026 0.000 0.707 41 G HN 0.580 nan 8.290 nan 0.000 0.497 42 V N 3.146 123.125 119.914 0.107 0.000 2.513 42 V HA 0.683 4.804 4.120 0.003 0.000 0.299 42 V C 0.247 176.446 176.094 0.177 0.000 1.035 42 V CA -1.186 61.195 62.300 0.135 0.000 0.889 42 V CB 1.398 33.279 31.823 0.096 0.000 0.988 42 V HN 0.289 nan 8.190 nan 0.000 0.440 43 I N 5.715 126.422 120.570 0.228 0.000 2.581 43 I HA 0.112 4.283 4.170 0.003 0.000 0.285 43 I C 0.863 177.054 176.117 0.123 0.000 1.129 43 I CA 0.997 62.417 61.300 0.200 0.000 1.397 43 I CB 0.934 39.127 38.000 0.321 0.000 1.399 43 I HN 0.785 nan 8.210 nan 0.000 0.537 44 S N 4.549 120.295 115.700 0.077 0.000 2.632 44 S HA 0.080 4.552 4.470 0.003 0.000 0.267 44 S C 1.104 175.727 174.600 0.038 0.000 1.276 44 S CA -0.356 57.875 58.200 0.053 0.000 0.998 44 S CB 1.234 64.457 63.200 0.038 0.000 0.953 44 S HN 0.659 nan 8.310 nan 0.000 0.547 45 D N 0.956 121.375 120.400 0.032 0.000 2.092 45 D HA -0.106 4.536 4.640 0.003 0.000 0.193 45 D C 1.843 178.152 176.300 0.015 0.000 0.994 45 D CA 2.028 56.042 54.000 0.023 0.000 0.828 45 D CB -0.239 40.572 40.800 0.020 0.000 0.963 45 D HN 0.608 nan 8.370 nan 0.000 0.450 46 T N -1.274 113.288 114.554 0.014 0.000 3.088 46 T HA -0.024 4.328 4.350 0.003 0.000 0.259 46 T C 1.460 176.159 174.700 -0.001 0.000 1.122 46 T CA 0.728 62.834 62.100 0.010 0.000 1.095 46 T CB -0.212 68.662 68.868 0.011 0.000 0.930 46 T HN 0.159 nan 8.240 nan 0.000 0.508 47 E N -0.575 119.622 120.200 -0.006 0.000 2.442 47 E HA 0.065 4.417 4.350 0.003 0.000 0.195 47 E C 1.678 178.246 176.600 -0.053 0.000 1.030 47 E CA 0.085 56.467 56.400 -0.029 0.000 0.869 47 E CB 0.107 29.792 29.700 -0.025 0.000 0.857 47 E HN 0.366 nan 8.360 nan 0.000 0.505 48 L N 1.085 122.287 121.223 -0.035 0.000 2.121 48 L HA -0.108 4.233 4.340 0.003 0.000 0.200 48 L C 2.390 179.198 176.870 -0.103 0.000 1.077 48 L CA 1.740 56.548 54.840 -0.053 0.000 0.766 48 L CB -0.440 41.600 42.059 -0.031 0.000 0.931 48 L HN 0.090 nan 8.230 nan 0.000 0.452 49 Q N -1.057 118.692 119.800 -0.086 0.000 2.308 49 Q HA -0.309 4.033 4.340 0.003 0.000 0.209 49 Q C 2.005 177.974 176.000 -0.051 0.000 0.985 49 Q CA 2.067 57.819 55.803 -0.085 0.000 0.881 49 Q CB -0.629 28.141 28.738 0.053 0.000 0.917 49 Q HN 0.653 nan 8.270 nan 0.000 0.443 50 Q N -0.022 119.751 119.800 -0.045 0.000 2.245 50 Q HA 0.025 4.367 4.340 0.003 0.000 0.201 50 Q C 1.440 177.403 176.000 -0.062 0.000 0.955 50 Q CA 1.127 56.908 55.803 -0.036 0.000 0.870 50 Q CB 0.058 28.777 28.738 -0.032 0.000 0.945 50 Q HN 0.565 nan 8.270 nan 0.000 0.461 51 A N -0.352 122.412 122.820 -0.092 0.000 2.390 51 A HA 0.239 4.561 4.320 0.003 0.000 0.232 51 A C -0.058 177.461 177.584 -0.109 0.000 1.233 51 A CA -0.270 51.707 52.037 -0.101 0.000 0.907 51 A CB 0.563 19.488 19.000 -0.125 0.000 0.967 51 A HN 0.274 nan 8.150 nan 0.000 0.512 52 L N -0.058 121.070 121.223 -0.160 0.000 2.372 52 L HA 0.680 5.021 4.340 0.003 0.000 0.273 52 L C -0.635 176.103 176.870 -0.220 0.000 0.989 52 L CA -0.149 54.537 54.840 -0.256 0.000 0.841 52 L CB 1.620 43.407 42.059 -0.454 0.000 1.225 52 L HN -0.028 nan 8.230 nan 0.000 0.414 53 S N 2.373 118.057 115.700 -0.027 0.000 2.532 53 S HA 0.465 4.937 4.470 0.003 0.000 0.301 53 S C 0.724 175.513 174.600 0.314 0.000 1.083 53 S CA -0.543 57.761 58.200 0.174 0.000 1.025 53 S CB 1.095 64.297 63.200 0.004 0.000 1.056 53 S HN 0.786 nan 8.310 nan 0.000 0.494 54 N N 2.347 121.285 118.700 0.396 0.000 2.467 54 N HA 0.129 4.871 4.740 0.003 0.000 0.184 54 N C 0.928 176.462 175.510 0.040 0.000 1.106 54 N CA 0.764 53.950 53.050 0.227 0.000 0.892 54 N CB -0.559 37.943 38.487 0.025 0.000 0.969 54 N HN 1.041 nan 8.380 nan 0.000 0.454 55 G N -0.200 108.589 108.800 -0.019 0.000 2.326 55 G HA2 -0.234 3.728 3.960 0.003 0.000 0.286 55 G HA3 -0.234 3.728 3.960 0.003 0.000 0.286 55 G C 0.390 175.252 174.900 -0.063 0.000 1.096 55 G CA 0.702 45.737 45.100 -0.108 0.000 1.003 55 G HN 0.702 nan 8.290 nan 0.000 0.503 56 T N -5.336 109.193 114.554 -0.041 0.000 3.080 56 T HA 0.248 4.600 4.350 0.003 0.000 0.280 56 T C 1.330 176.212 174.700 0.303 0.000 0.926 56 T CA 0.870 63.043 62.100 0.122 0.000 0.883 56 T CB -0.205 68.729 68.868 0.109 0.000 1.194 56 T HN 1.433 nan 8.240 nan 0.000 0.541 57 W N 1.348 122.669 121.300 0.036 0.000 2.612 57 W HA -0.241 4.421 4.660 0.003 0.000 0.266 57 W C -0.282 176.254 176.519 0.029 0.000 1.034 57 W CA 0.754 58.117 57.345 0.031 0.000 0.531 57 W CB -2.511 26.962 29.460 0.022 0.000 2.052 57 W HN 0.294 nan 8.180 nan 0.000 1.427 58 T N 2.073 116.762 114.554 0.226 0.000 2.767 58 T HA 0.356 4.708 4.350 0.003 0.000 0.288 58 T C -1.593 173.166 174.700 0.099 0.000 0.963 58 T CA -1.237 60.944 62.100 0.135 0.000 1.019 58 T CB 1.566 70.493 68.868 0.098 0.000 0.923 58 T HN -0.249 nan 8.240 nan 0.000 0.468 59 P HA 0.044 nan 4.420 nan 0.000 0.266 59 P C -0.007 177.365 177.300 0.120 0.000 1.195 59 P CA -0.467 62.698 63.100 0.108 0.000 0.768 59 P CB 0.377 32.131 31.700 0.089 0.000 0.838 60 F N 2.516 122.470 119.950 0.006 0.000 2.635 60 F HA -0.101 4.428 4.527 0.003 0.000 0.379 60 F C 1.392 177.186 175.800 -0.011 0.000 1.094 60 F CA 0.457 58.457 58.000 0.000 0.000 1.300 60 F CB -0.047 38.956 39.000 0.006 0.000 1.035 60 F HN 0.305 nan 8.300 nan 0.000 0.581 61 N N 7.832 126.428 118.700 -0.172 0.000 2.417 61 N HA -0.005 4.737 4.740 0.003 0.000 0.272 61 N C -1.690 173.859 175.510 0.065 0.000 1.304 61 N CA -1.539 51.464 53.050 -0.079 0.000 0.906 61 N CB 0.648 39.023 38.487 -0.186 0.000 1.135 61 N HN 0.248 nan 8.380 nan 0.000 0.483 62 P HA -0.131 nan 4.420 nan 0.000 0.220 62 P C 1.083 178.395 177.300 0.020 0.000 1.148 62 P CA 0.776 63.910 63.100 0.056 0.000 0.803 62 P CB 0.298 32.011 31.700 0.022 0.000 0.782 63 V N 0.093 120.000 119.914 -0.012 0.000 2.548 63 V HA -0.144 3.978 4.120 0.003 0.000 0.249 63 V C 2.490 178.576 176.094 -0.012 0.000 1.055 63 V CA 2.258 64.533 62.300 -0.042 0.000 1.065 63 V CB -2.021 29.769 31.823 -0.055 0.000 0.681 63 V HN 0.169 nan 8.190 nan 0.000 0.462 64 T N 0.232 114.792 114.554 0.009 0.000 2.821 64 T HA -0.112 4.240 4.350 0.003 0.000 0.267 64 T C 1.978 176.743 174.700 0.108 0.000 1.046 64 T CA 1.432 63.550 62.100 0.029 0.000 1.139 64 T CB -0.138 68.714 68.868 -0.026 0.000 0.871 64 T HN 0.311 nan 8.240 nan 0.000 0.454 65 V N 1.401 121.404 119.914 0.147 0.000 2.358 65 V HA -0.062 4.060 4.120 0.003 0.000 0.246 65 V C 2.430 178.554 176.094 0.050 0.000 1.047 65 V CA 1.263 63.621 62.300 0.098 0.000 1.035 65 V CB -0.560 31.313 31.823 0.084 0.000 0.658 65 V HN 0.211 nan 8.190 nan 0.000 0.452 66 R N 0.199 120.713 120.500 0.024 0.000 2.397 66 R HA -0.075 4.267 4.340 0.003 0.000 0.213 66 R C 1.832 178.147 176.300 0.025 0.000 1.102 66 R CA 1.157 57.252 56.100 -0.008 0.000 1.040 66 R CB -0.337 29.912 30.300 -0.086 0.000 0.844 66 R HN 0.546 nan 8.270 nan 0.000 0.478 67 S N -1.552 114.177 115.700 0.048 0.000 2.830 67 S HA 0.182 4.653 4.470 0.003 0.000 0.249 67 S C 1.342 175.981 174.600 0.065 0.000 1.084 67 S CA -0.278 57.961 58.200 0.065 0.000 0.852 67 S CB 0.208 63.437 63.200 0.048 0.000 0.802 67 S HN 0.081 nan 8.310 nan 0.000 0.481 68 I N 3.014 123.629 120.570 0.076 0.000 2.179 68 I HA -0.107 4.065 4.170 0.003 0.000 0.242 68 I C 1.981 178.177 176.117 0.132 0.000 1.088 68 I CA 1.324 62.683 61.300 0.098 0.000 1.357 68 I CB -1.139 36.905 38.000 0.074 0.000 1.051 68 I HN 0.254 nan 8.210 nan 0.000 0.409 69 I N 1.028 121.645 120.570 0.079 0.000 2.394 69 I HA -0.162 4.010 4.170 0.003 0.000 0.251 69 I C 2.347 178.519 176.117 0.091 0.000 1.136 69 I CA 1.316 62.664 61.300 0.081 0.000 1.425 69 I CB -1.537 36.496 38.000 0.055 0.000 1.079 69 I HN 0.274 nan 8.210 nan 0.000 0.425 70 S N 1.092 116.843 115.700 0.085 0.000 2.754 70 S HA 0.077 4.549 4.470 0.003 0.000 0.223 70 S C 1.144 175.753 174.600 0.014 0.000 0.951 70 S CA -0.117 58.131 58.200 0.079 0.000 0.954 70 S CB -0.701 62.590 63.200 0.151 0.000 0.780 70 S HN 0.657 nan 8.310 nan 0.000 0.509 71 M N -2.836 116.749 119.600 -0.025 0.000 2.621 71 M HA 0.536 5.018 4.480 0.003 0.000 0.421 71 M C -0.516 175.533 176.300 -0.419 0.000 1.180 71 M CA -0.236 54.941 55.300 -0.205 0.000 0.875 71 M CB -0.058 32.377 32.600 -0.274 0.000 1.572 71 M HN 0.139 nan 8.290 nan 0.000 0.541 72 F N -0.212 119.676 119.950 -0.104 0.000 2.974 72 F HA 0.445 4.973 4.527 0.002 0.000 0.357 72 F C -0.373 175.390 175.800 -0.062 0.000 1.114 72 F CA -0.528 57.408 58.000 -0.106 0.000 1.099 72 F CB 0.925 39.831 39.000 -0.156 0.000 1.205 72 F HN 0.185 nan 8.300 nan 0.000 0.535 73 D N 0.092 120.551 120.400 0.099 0.000 2.753 73 D HA 0.438 5.080 4.640 0.003 0.000 0.224 73 D C -0.960 175.366 176.300 0.044 0.000 1.213 73 D CA -0.462 53.584 54.000 0.076 0.000 0.833 73 D CB 1.530 42.379 40.800 0.082 0.000 1.607 73 D HN -0.058 nan 8.370 nan 0.000 0.463 74 R N 2.385 122.910 120.500 0.040 0.000 2.275 74 R HA 0.615 4.957 4.340 0.003 0.000 0.326 74 R C 0.054 176.375 176.300 0.035 0.000 0.973 74 R CA -0.722 55.395 56.100 0.029 0.000 0.854 74 R CB 1.838 32.151 30.300 0.022 0.000 1.156 74 R HN 0.332 nan 8.270 nan 0.000 0.487 75 E N 0.778 120.999 120.200 0.036 0.000 2.269 75 E HA 0.230 4.581 4.350 0.003 0.000 0.243 75 E C -0.491 176.133 176.600 0.039 0.000 1.114 75 E CA -0.610 55.814 56.400 0.040 0.000 0.896 75 E CB 1.479 31.208 29.700 0.049 0.000 1.811 75 E HN 0.348 nan 8.360 nan 0.000 0.472 76 N N -0.288 118.438 118.700 0.043 0.000 2.297 76 N HA 0.127 4.869 4.740 0.003 0.000 0.247 76 N C 0.220 175.763 175.510 0.054 0.000 1.138 76 N CA 0.397 53.474 53.050 0.045 0.000 0.813 76 N CB 0.683 39.192 38.487 0.036 0.000 1.496 76 N HN 0.159 nan 8.380 nan 0.000 0.480 77 K N 0.958 121.388 120.400 0.050 0.000 2.373 77 K HA 0.394 4.715 4.320 0.003 0.000 0.202 77 K C 0.011 176.643 176.600 0.053 0.000 1.025 77 K CA 0.331 56.648 56.287 0.050 0.000 1.115 77 K CB 1.165 33.690 32.500 0.042 0.000 0.858 77 K HN 0.200 nan 8.250 nan 0.000 0.525 78 A N 1.200 124.055 122.820 0.058 0.000 2.734 78 A HA -0.138 4.183 4.320 0.003 0.000 0.296 78 A C 0.284 177.904 177.584 0.061 0.000 1.474 78 A CA 0.710 52.784 52.037 0.062 0.000 0.735 78 A CB -1.921 17.122 19.000 0.072 0.000 1.062 78 A HN 0.436 nan 8.150 nan 0.000 0.463 79 G N -0.333 108.505 108.800 0.064 0.000 2.683 79 G HA2 0.728 4.690 3.960 0.003 0.000 0.299 79 G HA3 0.728 4.690 3.960 0.003 0.000 0.299 79 G C -0.132 174.819 174.900 0.086 0.000 1.432 79 G CA 0.159 45.303 45.100 0.072 0.000 0.978 79 G HN 1.838 nan 8.290 nan 0.000 0.513 80 V N 0.785 120.755 119.914 0.093 0.000 2.953 80 V HA 0.742 4.864 4.120 0.003 0.000 0.304 80 V C -0.080 176.129 176.094 0.192 0.000 1.073 80 V CA -1.058 61.304 62.300 0.102 0.000 1.064 80 V CB 1.372 33.195 31.823 0.000 0.000 1.047 80 V HN 0.837 nan 8.190 nan 0.000 0.478 81 N N 1.001 119.816 118.700 0.192 0.000 2.545 81 N HA 0.368 5.110 4.740 0.003 0.000 0.289 81 N C -0.046 175.636 175.510 0.287 0.000 1.279 81 N CA -1.111 52.075 53.050 0.227 0.000 0.824 81 N CB 0.979 39.545 38.487 0.131 0.000 1.395 81 N HN 0.535 nan 8.380 nan 0.000 0.526 82 F N 0.663 120.620 119.950 0.011 0.000 2.293 82 F HA -0.034 4.495 4.527 0.002 0.000 0.300 82 F C 2.101 177.876 175.800 -0.041 0.000 1.086 82 F CA 1.495 59.435 58.000 -0.100 0.000 1.375 82 F CB -0.113 38.572 39.000 -0.526 0.000 1.045 82 F HN 0.611 nan 8.300 nan 0.000 0.516 83 S N -1.158 114.573 115.700 0.051 0.000 2.603 83 S HA -0.078 4.393 4.470 0.003 0.000 0.229 83 S C 1.257 175.857 174.600 -0.000 0.000 0.972 83 S CA 1.080 59.295 58.200 0.024 0.000 0.935 83 S CB -0.430 62.817 63.200 0.077 0.000 0.769 83 S HN 0.626 nan 8.310 nan 0.000 0.536 84 E N -1.149 119.052 120.200 0.002 0.000 2.641 84 E HA 0.293 4.645 4.350 0.003 0.000 0.224 84 E C 0.322 176.874 176.600 -0.080 0.000 0.951 84 E CA -0.240 56.165 56.400 0.008 0.000 1.102 84 E CB 0.098 29.831 29.700 0.054 0.000 1.091 84 E HN 0.509 nan 8.360 nan 0.000 0.507 85 F N 1.521 121.308 119.950 -0.272 0.000 2.661 85 F HA -0.056 4.472 4.527 0.002 0.000 0.298 85 F C 2.063 177.709 175.800 -0.257 0.000 1.137 85 F CA 1.044 58.864 58.000 -0.300 0.000 1.454 85 F CB 0.237 39.025 39.000 -0.353 0.000 1.103 85 F HN -0.064 nan 8.300 nan 0.000 0.577 86 T N -0.816 113.679 114.554 -0.099 0.000 2.635 86 T HA -0.210 4.142 4.350 0.003 0.000 0.267 86 T C 2.286 177.039 174.700 0.089 0.000 1.040 86 T CA 1.635 63.736 62.100 0.002 0.000 1.156 86 T CB -1.021 67.846 68.868 -0.003 0.000 0.863 86 T HN 0.427 nan 8.240 nan 0.000 0.430 87 G N 0.935 109.754 108.800 0.033 0.000 2.394 87 G HA2 -0.126 3.836 3.960 0.003 0.000 0.214 87 G HA3 -0.126 3.836 3.960 0.003 0.000 0.214 87 G C 1.744 176.490 174.900 -0.257 0.000 1.176 87 G CA 0.813 45.977 45.100 0.106 0.000 0.786 87 G HN 0.426 nan 8.290 nan 0.000 0.533 88 V N -0.167 119.176 119.914 -0.951 0.000 2.278 88 V HA -0.236 3.886 4.120 0.003 0.000 0.251 88 V C 2.287 178.107 176.094 -0.456 0.000 1.062 88 V CA 2.166 63.718 62.300 -1.246 0.000 1.038 88 V CB -0.721 30.231 31.823 -1.450 0.000 0.646 88 V HN 0.648 nan 8.190 nan 0.000 0.447 89 W N 0.977 122.053 121.300 -0.375 0.000 2.379 89 W HA -0.100 4.562 4.660 0.003 0.000 0.307 89 W C 2.504 179.053 176.519 0.050 0.000 1.200 89 W CA 1.582 58.920 57.345 -0.012 0.000 1.297 89 W CB -0.170 29.434 29.460 0.239 0.000 1.140 89 W HN 0.024 nan 8.180 nan 0.000 0.507 90 K N -0.660 119.775 120.400 0.058 0.000 2.147 90 K HA -0.256 4.066 4.320 0.003 0.000 0.205 90 K C 1.937 178.496 176.600 -0.069 0.000 1.049 90 K CA 1.593 57.803 56.287 -0.129 0.000 0.936 90 K CB -0.779 31.787 32.500 0.109 0.000 0.722 90 K HN 0.249 nan 8.250 nan 0.000 0.446 91 Y N 1.664 121.938 120.300 -0.045 0.000 2.128 91 Y HA -0.209 4.343 4.550 0.003 0.000 0.284 91 Y C 1.818 177.827 175.900 0.183 0.000 1.154 91 Y CA 1.494 59.663 58.100 0.115 0.000 1.149 91 Y CB -0.114 38.492 38.460 0.244 0.000 0.976 91 Y HN -0.058 nan 8.280 nan 0.000 0.505 92 I N -1.295 119.343 120.570 0.113 0.000 2.439 92 I HA -0.245 3.927 4.170 0.003 0.000 0.251 92 I C 2.141 178.259 176.117 0.002 0.000 1.139 92 I CA 1.410 62.789 61.300 0.132 0.000 1.438 92 I CB -0.702 37.353 38.000 0.092 0.000 1.085 92 I HN 0.120 nan 8.210 nan 0.000 0.427 93 T N 0.481 114.861 114.554 -0.289 0.000 2.708 93 T HA -0.170 4.181 4.350 0.003 0.000 0.266 93 T C 1.484 176.084 174.700 -0.167 0.000 1.037 93 T CA 1.721 63.604 62.100 -0.362 0.000 1.146 93 T CB -0.324 68.115 68.868 -0.715 0.000 0.865 93 T HN 0.323 nan 8.240 nan 0.000 0.435 94 D N 0.034 120.340 120.400 -0.157 0.000 2.117 94 D HA -0.073 4.569 4.640 0.003 0.000 0.197 94 D C 1.783 178.031 176.300 -0.087 0.000 0.987 94 D CA 0.864 54.771 54.000 -0.154 0.000 0.829 94 D CB -0.477 40.180 40.800 -0.240 0.000 0.961 94 D HN 0.543 nan 8.370 nan 0.000 0.460 95 W N 1.028 122.301 121.300 -0.045 0.000 2.358 95 W HA -0.185 4.477 4.660 0.003 0.000 0.303 95 W C 2.697 179.406 176.519 0.317 0.000 1.208 95 W CA 0.654 58.076 57.345 0.128 0.000 1.274 95 W CB -0.170 29.329 29.460 0.066 0.000 1.138 95 W HN -0.011 nan 8.180 nan 0.000 0.515 96 Q N 0.908 120.968 119.800 0.434 0.000 2.061 96 Q HA -0.226 4.115 4.340 0.003 0.000 0.204 96 Q C 1.704 177.794 176.000 0.150 0.000 0.984 96 Q CA 2.105 58.004 55.803 0.159 0.000 0.846 96 Q CB -0.715 27.944 28.738 -0.131 0.000 0.902 96 Q HN 0.184 nan 8.270 nan 0.000 0.421 97 N N -0.649 118.097 118.700 0.077 0.000 2.120 97 N HA -0.132 4.610 4.740 0.003 0.000 0.188 97 N C 1.773 177.294 175.510 0.019 0.000 1.024 97 N CA 1.566 54.624 53.050 0.014 0.000 0.852 97 N CB -0.559 37.905 38.487 -0.038 0.000 1.003 97 N HN 0.149 nan 8.380 nan 0.000 0.424 98 V N 1.176 121.156 119.914 0.110 0.000 2.332 98 V HA -0.227 3.894 4.120 0.003 0.000 0.248 98 V C 2.036 178.228 176.094 0.164 0.000 1.055 98 V CA 1.400 63.789 62.300 0.149 0.000 1.038 98 V CB -0.707 31.360 31.823 0.407 0.000 0.651 98 V HN 0.147 nan 8.190 nan 0.000 0.450 99 F N 0.812 120.824 119.950 0.103 0.000 2.171 99 F HA -0.142 4.387 4.527 0.003 0.000 0.300 99 F C 2.510 178.221 175.800 -0.149 0.000 1.090 99 F CA 1.702 59.600 58.000 -0.169 0.000 1.293 99 F CB -0.105 38.900 39.000 0.009 0.000 1.013 99 F HN -0.034 nan 8.300 nan 0.000 0.486 100 R N -1.122 119.385 120.500 0.012 0.000 2.276 100 R HA 0.024 4.366 4.340 0.003 0.000 0.196 100 R C 1.856 178.065 176.300 -0.152 0.000 0.961 100 R CA 1.114 57.175 56.100 -0.065 0.000 1.024 100 R CB -0.279 30.025 30.300 0.007 0.000 0.940 100 R HN 0.238 nan 8.270 nan 0.000 0.480 101 T N -0.074 114.333 114.554 -0.245 0.000 2.812 101 T HA -0.094 4.257 4.350 0.003 0.000 0.264 101 T C 1.107 175.622 174.700 -0.308 0.000 1.042 101 T CA 1.111 63.007 62.100 -0.339 0.000 1.140 101 T CB -0.166 68.368 68.868 -0.556 0.000 0.870 101 T HN 0.318 nan 8.240 nan 0.000 0.445 102 Y N 0.937 121.141 120.300 -0.159 0.000 2.465 102 Y HA 0.228 4.780 4.550 0.003 0.000 0.311 102 Y C 0.526 176.273 175.900 -0.255 0.000 1.204 102 Y CA -0.626 57.362 58.100 -0.185 0.000 1.272 102 Y CB 0.237 38.600 38.460 -0.163 0.000 1.083 102 Y HN 0.032 nan 8.280 nan 0.000 0.508 103 D N 0.324 120.632 120.400 -0.154 0.000 2.432 103 D HA 0.188 4.829 4.640 0.003 0.000 0.265 103 D C 0.676 176.918 176.300 -0.097 0.000 1.160 103 D CA -0.348 53.547 54.000 -0.174 0.000 0.911 103 D CB 0.476 41.115 40.800 -0.269 0.000 1.052 103 D HN 0.209 nan 8.370 nan 0.000 0.508 104 R N 1.220 121.682 120.500 -0.063 0.000 2.070 104 R HA -0.107 4.234 4.340 0.003 0.000 0.233 104 R C 1.305 177.581 176.300 -0.040 0.000 1.137 104 R CA 1.625 57.699 56.100 -0.043 0.000 0.945 104 R CB -0.205 30.077 30.300 -0.030 0.000 0.845 104 R HN 0.354 nan 8.270 nan 0.000 0.430 105 D N 0.182 120.557 120.400 -0.040 0.000 2.269 105 D HA -0.168 4.473 4.640 0.003 0.000 0.208 105 D C 0.070 176.357 176.300 -0.023 0.000 0.963 105 D CA 0.377 54.360 54.000 -0.028 0.000 0.864 105 D CB -0.631 40.155 40.800 -0.024 0.000 0.936 105 D HN 0.101 nan 8.370 nan 0.000 0.505 106 N N -0.127 118.553 118.700 -0.033 0.000 2.610 106 N HA -0.178 4.563 4.740 0.003 0.000 0.271 106 N C -0.608 174.907 175.510 0.008 0.000 1.146 106 N CA 0.639 53.678 53.050 -0.017 0.000 0.711 106 N CB -1.301 37.179 38.487 -0.012 0.000 0.883 106 N HN 0.092 nan 8.380 nan 0.000 0.548 107 S N -0.244 115.467 115.700 0.018 0.000 2.666 107 S HA 0.412 4.884 4.470 0.003 0.000 0.239 107 S C 1.468 176.122 174.600 0.090 0.000 1.031 107 S CA 0.267 58.493 58.200 0.044 0.000 1.015 107 S CB 0.759 63.979 63.200 0.034 0.000 0.981 107 S HN 1.128 nan 8.310 nan 0.000 0.547 108 G N 1.925 110.806 108.800 0.136 0.000 2.162 108 G HA2 -0.262 3.700 3.960 0.003 0.000 0.260 108 G HA3 -0.262 3.700 3.960 0.003 0.000 0.260 108 G C -0.075 175.085 174.900 0.432 0.000 0.976 108 G CA 0.458 45.720 45.100 0.271 0.000 0.655 108 G HN 0.456 nan 8.290 nan 0.000 0.533 109 M N -0.458 119.295 119.600 0.255 0.000 2.324 109 M HA 0.519 5.000 4.480 0.003 0.000 0.288 109 M C -0.981 175.316 176.300 -0.005 0.000 1.097 109 M CA -0.843 54.598 55.300 0.235 0.000 0.928 109 M CB 2.165 34.858 32.600 0.156 0.000 1.648 109 M HN -0.031 nan 8.290 nan 0.000 0.460 110 I N 3.319 123.850 120.570 -0.065 0.000 2.337 110 I HA 0.138 4.310 4.170 0.003 0.000 0.291 110 I C -0.086 176.022 176.117 -0.015 0.000 1.046 110 I CA 0.353 61.562 61.300 -0.152 0.000 1.324 110 I CB 0.552 38.412 38.000 -0.233 0.000 1.409 110 I HN 0.545 nan 8.210 nan 0.000 0.494 111 D N 4.882 125.263 120.400 -0.033 0.000 2.478 111 D HA 0.193 4.835 4.640 0.003 0.000 0.269 111 D C 1.155 177.442 176.300 -0.022 0.000 1.232 111 D CA -0.521 53.471 54.000 -0.013 0.000 1.059 111 D CB 0.622 41.410 40.800 -0.020 0.000 1.104 111 D HN 0.309 nan 8.370 nan 0.000 0.566 112 K N 0.020 120.404 120.400 -0.027 0.000 2.025 112 K HA -0.121 4.201 4.320 0.003 0.000 0.207 112 K C 1.210 177.753 176.600 -0.095 0.000 1.049 112 K CA 1.174 57.431 56.287 -0.050 0.000 0.933 112 K CB -0.189 32.283 32.500 -0.046 0.000 0.714 112 K HN 0.297 nan 8.250 nan 0.000 0.438 113 N N 0.640 119.292 118.700 -0.081 0.000 2.289 113 N HA -0.174 4.568 4.740 0.003 0.000 0.184 113 N C 1.271 176.725 175.510 -0.093 0.000 1.016 113 N CA 1.386 54.381 53.050 -0.091 0.000 0.872 113 N CB 0.095 38.544 38.487 -0.063 0.000 0.973 113 N HN 0.439 nan 8.380 nan 0.000 0.433 114 E N 0.186 120.338 120.200 -0.080 0.000 2.481 114 E HA 0.012 4.363 4.350 0.003 0.000 0.198 114 E C 1.515 178.059 176.600 -0.094 0.000 1.027 114 E CA -0.033 56.322 56.400 -0.076 0.000 0.900 114 E CB 0.059 29.722 29.700 -0.063 0.000 0.993 114 E HN 0.204 nan 8.360 nan 0.000 0.482 115 L N 1.989 123.163 121.223 -0.081 0.000 2.156 115 L HA -0.016 4.326 4.340 0.003 0.000 0.208 115 L C 2.353 179.173 176.870 -0.083 0.000 1.095 115 L CA 1.669 56.484 54.840 -0.042 0.000 0.770 115 L CB -0.328 41.739 42.059 0.013 0.000 0.914 115 L HN 0.020 nan 8.230 nan 0.000 0.439 116 K N -0.778 119.530 120.400 -0.153 0.000 2.002 116 K HA -0.278 4.043 4.320 0.003 0.000 0.209 116 K C 2.198 178.715 176.600 -0.139 0.000 1.048 116 K CA 1.810 58.007 56.287 -0.150 0.000 0.930 116 K CB -0.175 32.173 32.500 -0.253 0.000 0.714 116 K HN 0.330 nan 8.250 nan 0.000 0.438 117 Q N 0.601 120.297 119.800 -0.174 0.000 2.181 117 Q HA -0.136 4.206 4.340 0.003 0.000 0.205 117 Q C 1.599 177.253 176.000 -0.578 0.000 0.980 117 Q CA 1.927 57.603 55.803 -0.213 0.000 0.862 117 Q CB -0.293 28.388 28.738 -0.094 0.000 0.905 117 Q HN 0.427 nan 8.270 nan 0.000 0.429 118 A N 0.048 122.431 122.820 -0.728 0.000 1.841 118 A HA -0.096 4.226 4.320 0.003 0.000 0.214 118 A C 2.080 179.118 177.584 -0.910 0.000 1.195 118 A CA 1.478 52.708 52.037 -1.345 0.000 0.611 118 A CB -0.785 17.957 19.000 -0.429 0.000 0.835 118 A HN 0.437 nan 8.150 nan 0.000 0.443 119 L N -0.720 120.302 121.223 -0.335 0.000 2.093 119 L HA -0.112 4.230 4.340 0.003 0.000 0.208 119 L C 2.798 179.695 176.870 0.044 0.000 1.085 119 L CA 1.277 56.084 54.840 -0.056 0.000 0.755 119 L CB -0.521 41.525 42.059 -0.021 0.000 0.904 119 L HN 0.458 nan 8.230 nan 0.000 0.435 120 S N 0.347 116.012 115.700 -0.060 0.000 2.402 120 S HA -0.165 4.307 4.470 0.003 0.000 0.233 120 S C 1.935 176.509 174.600 -0.043 0.000 1.030 120 S CA 1.427 59.622 58.200 -0.007 0.000 1.003 120 S CB -0.395 62.783 63.200 -0.035 0.000 0.813 120 S HN 0.567 nan 8.310 nan 0.000 0.477 121 G N -1.064 107.605 108.800 -0.219 0.000 2.534 121 G HA2 0.057 4.019 3.960 0.003 0.000 0.217 121 G HA3 0.057 4.019 3.960 0.003 0.000 0.217 121 G C 0.579 175.398 174.900 -0.136 0.000 1.128 121 G CA 0.185 45.182 45.100 -0.170 0.000 0.784 121 G HN 0.600 nan 8.290 nan 0.000 0.542 122 F N -0.116 119.946 119.950 0.187 0.000 2.790 122 F HA 0.391 4.920 4.527 0.003 0.000 0.371 122 F C 1.227 177.139 175.800 0.186 0.000 1.293 122 F CA -0.272 57.849 58.000 0.203 0.000 1.205 122 F CB 1.031 40.255 39.000 0.375 0.000 1.047 122 F HN 0.111 nan 8.300 nan 0.000 0.510 123 G N 0.578 109.537 108.800 0.265 0.000 2.326 123 G HA2 -0.327 3.635 3.960 0.003 0.000 0.286 123 G HA3 -0.327 3.635 3.960 0.003 0.000 0.286 123 G C -0.867 173.999 174.900 -0.058 0.000 1.096 123 G CA -0.421 44.721 45.100 0.069 0.000 1.003 123 G HN 0.424 nan 8.290 nan 0.000 0.503 124 Y N -0.378 119.983 120.300 0.102 0.000 2.587 124 Y HA 0.566 5.118 4.550 0.003 0.000 0.328 124 Y C 0.931 176.874 175.900 0.072 0.000 0.980 124 Y CA -1.043 57.110 58.100 0.088 0.000 1.272 124 Y CB 1.135 39.660 38.460 0.109 0.000 1.094 124 Y HN 0.185 nan 8.280 nan 0.000 0.503 125 R N 3.722 124.305 120.500 0.138 0.000 2.325 125 R HA 0.463 4.805 4.340 0.003 0.000 0.323 125 R C -1.240 175.127 176.300 0.112 0.000 1.177 125 R CA 0.254 56.420 56.100 0.110 0.000 1.018 125 R CB -0.235 30.103 30.300 0.064 0.000 1.070 125 R HN 0.593 nan 8.270 nan 0.000 0.495 126 L N 0.285 121.596 121.223 0.147 0.000 2.393 126 L HA 0.470 4.812 4.340 0.003 0.000 0.260 126 L C -0.036 176.939 176.870 0.176 0.000 1.002 126 L CA -0.886 54.032 54.840 0.131 0.000 0.818 126 L CB 2.360 44.505 42.059 0.144 0.000 1.369 126 L HN 0.377 nan 8.230 nan 0.000 0.412 127 S N -0.233 115.559 115.700 0.154 0.000 2.584 127 S HA 0.049 4.521 4.470 0.003 0.000 0.273 127 S C 0.599 175.377 174.600 0.296 0.000 1.311 127 S CA -0.345 57.965 58.200 0.183 0.000 1.034 127 S CB 1.090 64.360 63.200 0.117 0.000 0.939 127 S HN 0.741 nan 8.310 nan 0.000 0.513 128 D N 2.323 122.899 120.400 0.294 0.000 2.265 128 D HA -0.113 4.529 4.640 0.003 0.000 0.208 128 D C 1.697 178.169 176.300 0.288 0.000 0.977 128 D CA 1.451 55.653 54.000 0.336 0.000 0.871 128 D CB 0.144 41.002 40.800 0.097 0.000 0.925 128 D HN 0.637 nan 8.370 nan 0.000 0.485 129 Q N -1.389 118.533 119.800 0.204 0.000 2.297 129 Q HA -0.077 4.265 4.340 0.003 0.000 0.204 129 Q C 1.368 177.480 176.000 0.187 0.000 0.962 129 Q CA 0.527 56.422 55.803 0.153 0.000 0.879 129 Q CB -0.024 28.782 28.738 0.114 0.000 0.947 129 Q HN 0.405 nan 8.270 nan 0.000 0.462 130 F N -0.346 119.622 119.950 0.029 0.000 2.530 130 F HA 0.057 4.586 4.527 0.003 0.000 0.292 130 F C 1.400 177.161 175.800 -0.065 0.000 1.109 130 F CA 0.691 58.661 58.000 -0.050 0.000 1.450 130 F CB -0.006 38.925 39.000 -0.115 0.000 1.114 130 F HN 0.013 nan 8.300 nan 0.000 0.560 131 H N 0.301 119.218 119.070 -0.254 0.000 2.426 131 H HA -0.159 4.399 4.556 0.003 0.000 0.298 131 H C 1.794 176.972 175.328 -0.249 0.000 1.107 131 H CA 1.940 57.794 56.048 -0.323 0.000 1.298 131 H CB -0.331 29.344 29.762 -0.144 0.000 1.377 131 H HN 0.297 nan 8.280 nan 0.000 0.519 132 D N 0.759 121.140 120.400 -0.031 0.000 2.077 132 D HA -0.100 4.542 4.640 0.003 0.000 0.196 132 D C 1.926 178.193 176.300 -0.055 0.000 0.986 132 D CA 1.160 55.147 54.000 -0.022 0.000 0.829 132 D CB -0.212 40.596 40.800 0.013 0.000 0.983 132 D HN 0.446 nan 8.370 nan 0.000 0.453 133 I N 0.196 120.732 120.570 -0.057 0.000 3.616 133 I HA 0.056 4.228 4.170 0.003 0.000 0.306 133 I C 1.364 177.425 176.117 -0.094 0.000 1.232 133 I CA 0.424 61.702 61.300 -0.037 0.000 1.182 133 I CB -0.539 37.481 38.000 0.034 0.000 1.007 133 I HN -0.102 nan 8.210 nan 0.000 0.479 134 L N 1.082 122.179 121.223 -0.210 0.000 2.362 134 L HA 0.290 4.632 4.340 0.003 0.000 0.204 134 L C 2.177 179.051 176.870 0.007 0.000 1.060 134 L CA 1.286 56.012 54.840 -0.190 0.000 0.827 134 L CB -0.147 41.601 42.059 -0.517 0.000 1.027 134 L HN 0.078 nan 8.230 nan 0.000 0.474 135 I N -0.326 120.231 120.570 -0.022 0.000 2.315 135 I HA -0.228 3.944 4.170 0.003 0.000 0.248 135 I C 2.212 178.342 176.117 0.023 0.000 1.117 135 I CA 1.001 62.320 61.300 0.032 0.000 1.404 135 I CB -0.335 37.675 38.000 0.017 0.000 1.071 135 I HN 0.196 nan 8.210 nan 0.000 0.419 136 R N 0.534 121.025 120.500 -0.015 0.000 2.285 136 R HA -0.144 4.198 4.340 0.003 0.000 0.213 136 R C 1.891 178.142 176.300 -0.081 0.000 1.068 136 R CA 0.732 56.811 56.100 -0.035 0.000 1.004 136 R CB -0.132 30.147 30.300 -0.035 0.000 0.873 136 R HN 0.118 nan 8.270 nan 0.000 0.467 137 K N -0.848 119.482 120.400 -0.116 0.000 2.348 137 K HA 0.138 4.460 4.320 0.003 0.000 0.194 137 K C 0.664 176.915 176.600 -0.581 0.000 1.052 137 K CA 0.769 56.848 56.287 -0.346 0.000 1.004 137 K CB 0.476 32.724 32.500 -0.419 0.000 0.873 137 K HN 0.005 nan 8.250 nan 0.000 0.523 138 F N -0.925 118.988 119.950 -0.061 0.000 2.640 138 F HA 0.252 4.780 4.527 0.003 0.000 0.285 138 F C 0.202 175.964 175.800 -0.063 0.000 1.031 138 F CA -0.693 57.264 58.000 -0.072 0.000 1.240 138 F CB 0.252 39.196 39.000 -0.094 0.000 1.011 138 F HN -0.182 nan 8.300 nan 0.000 0.656 139 D N 1.246 121.720 120.400 0.124 0.000 2.348 139 D HA 0.108 4.749 4.640 0.003 0.000 0.253 139 D C 1.202 177.514 176.300 0.021 0.000 1.161 139 D CA -0.017 54.022 54.000 0.065 0.000 0.876 139 D CB 0.680 41.523 40.800 0.071 0.000 1.160 139 D HN 0.104 nan 8.370 nan 0.000 0.459 140 R N 3.167 123.671 120.500 0.007 0.000 2.404 140 R HA 0.045 4.387 4.340 0.003 0.000 0.237 140 R C 0.379 176.683 176.300 0.006 0.000 0.907 140 R CA -0.093 56.004 56.100 -0.005 0.000 1.063 140 R CB 0.028 30.317 30.300 -0.018 0.000 1.134 140 R HN 0.420 nan 8.270 nan 0.000 0.529 141 Q N 1.142 120.952 119.800 0.017 0.000 2.541 141 Q HA 0.060 4.401 4.340 0.003 0.000 0.215 141 Q C 1.013 177.031 176.000 0.030 0.000 0.977 141 Q CA 1.168 56.989 55.803 0.029 0.000 0.934 141 Q CB 0.167 28.931 28.738 0.043 0.000 0.988 141 Q HN 0.714 nan 8.270 nan 0.000 0.521 142 G N 0.529 109.341 108.800 0.021 0.000 2.812 142 G HA2 -0.275 3.687 3.960 0.003 0.000 0.219 142 G HA3 -0.275 3.687 3.960 0.003 0.000 0.219 142 G C 0.329 175.242 174.900 0.021 0.000 1.275 142 G CA -0.102 45.008 45.100 0.017 0.000 0.769 142 G HN 0.258 nan 8.290 nan 0.000 0.527 143 R N 1.561 122.079 120.500 0.030 0.000 2.756 143 R HA 0.309 4.650 4.340 0.003 0.000 0.264 143 R C 1.658 177.977 176.300 0.030 0.000 1.026 143 R CA 0.469 56.588 56.100 0.032 0.000 1.121 143 R CB -0.241 30.085 30.300 0.044 0.000 0.999 143 R HN 0.642 nan 8.270 nan 0.000 0.449 144 G N 1.260 110.074 108.800 0.024 0.000 2.956 144 G HA2 -0.084 3.878 3.960 0.003 0.000 0.207 144 G HA3 -0.084 3.878 3.960 0.003 0.000 0.207 144 G C 0.129 175.047 174.900 0.029 0.000 1.162 144 G CA 0.141 45.253 45.100 0.021 0.000 0.796 144 G HN 0.497 nan 8.290 nan 0.000 0.527 145 Q N -0.828 118.997 119.800 0.042 0.000 2.306 145 Q HA 0.664 5.006 4.340 0.003 0.000 0.269 145 Q C -1.193 174.861 176.000 0.091 0.000 1.053 145 Q CA -0.929 54.908 55.803 0.057 0.000 0.879 145 Q CB 2.166 30.935 28.738 0.052 0.000 1.344 145 Q HN 0.105 nan 8.270 nan 0.000 0.464 146 I N 1.129 121.779 120.570 0.132 0.000 2.354 146 I HA 0.477 4.648 4.170 0.003 0.000 0.292 146 I C -0.244 176.045 176.117 0.285 0.000 0.989 146 I CA -0.447 60.970 61.300 0.194 0.000 1.188 146 I CB 1.622 39.772 38.000 0.251 0.000 1.342 146 I HN 0.646 nan 8.210 nan 0.000 0.457 147 A N 4.787 127.731 122.820 0.208 0.000 2.332 147 A HA 0.286 4.608 4.320 0.003 0.000 0.258 147 A C 0.907 178.549 177.584 0.096 0.000 1.087 147 A CA -0.228 51.919 52.037 0.184 0.000 0.802 147 A CB -0.003 19.032 19.000 0.059 0.000 1.042 147 A HN 0.789 nan 8.150 nan 0.000 0.489 148 F N 1.474 121.165 119.950 -0.431 0.000 2.087 148 F HA -0.315 4.214 4.527 0.003 0.000 0.299 148 F C 1.994 177.564 175.800 -0.384 0.000 1.100 148 F CA 2.954 60.406 58.000 -0.914 0.000 1.226 148 F CB -0.119 38.253 39.000 -1.047 0.000 0.983 148 F HN 0.719 nan 8.300 nan 0.000 0.479 149 D N -0.885 119.116 120.400 -0.665 0.000 2.149 149 D HA -0.180 4.462 4.640 0.003 0.000 0.201 149 D C 1.490 177.432 176.300 -0.595 0.000 0.972 149 D CA 1.502 54.900 54.000 -1.003 0.000 0.835 149 D CB -1.143 38.697 40.800 -1.599 0.000 0.966 149 D HN 0.309 nan 8.370 nan 0.000 0.476 150 D N -0.733 119.472 120.400 -0.325 0.000 2.312 150 D HA -0.044 4.597 4.640 0.003 0.000 0.211 150 D C 1.459 177.685 176.300 -0.122 0.000 0.964 150 D CA 0.168 54.080 54.000 -0.148 0.000 0.877 150 D CB -0.399 40.388 40.800 -0.021 0.000 0.924 150 D HN 0.245 nan 8.370 nan 0.000 0.515 151 F N 1.381 121.173 119.950 -0.263 0.000 2.187 151 F HA -0.111 4.418 4.527 0.003 0.000 0.295 151 F C 1.916 177.468 175.800 -0.414 0.000 1.091 151 F CA 0.892 58.786 58.000 -0.176 0.000 1.308 151 F CB 0.099 39.194 39.000 0.158 0.000 1.030 151 F HN -0.183 nan 8.300 nan 0.000 0.487 152 I N 0.260 120.454 120.570 -0.626 0.000 2.353 152 I HA -0.207 3.965 4.170 0.003 0.000 0.248 152 I C 2.280 177.970 176.117 -0.713 0.000 1.119 152 I CA 1.060 61.756 61.300 -1.008 0.000 1.417 152 I CB -1.824 35.526 38.000 -1.082 0.000 1.078 152 I HN 0.248 nan 8.210 nan 0.000 0.421 153 Q N 1.928 121.426 119.800 -0.504 0.000 2.096 153 Q HA -0.119 4.223 4.340 0.003 0.000 0.204 153 Q C 2.115 177.756 176.000 -0.600 0.000 0.982 153 Q CA 2.126 57.727 55.803 -0.336 0.000 0.850 153 Q CB -0.795 27.869 28.738 -0.123 0.000 0.901 153 Q HN 0.490 nan 8.270 nan 0.000 0.422 154 G N -1.757 106.497 108.800 -0.910 0.000 2.848 154 G HA2 -0.088 3.874 3.960 0.003 0.000 0.208 154 G HA3 -0.088 3.874 3.960 0.003 0.000 0.208 154 G C 1.081 175.416 174.900 -0.941 0.000 1.152 154 G CA 0.656 44.857 45.100 -1.499 0.000 0.789 154 G HN 0.448 nan 8.290 nan 0.000 0.531 155 C N -0.555 118.306 119.300 -0.732 0.000 2.464 155 C HA 0.321 4.783 4.460 0.003 0.000 0.348 155 C C 2.596 177.419 174.990 -0.277 0.000 1.367 155 C CA -0.068 58.637 59.018 -0.521 0.000 2.012 155 C CB -0.444 26.954 27.740 -0.570 0.000 2.434 155 C HN 0.443 nan 8.230 nan 0.000 0.536 156 I N 0.723 121.136 120.570 -0.263 0.000 2.546 156 I HA -0.098 4.073 4.170 0.003 0.000 0.255 156 I C 2.260 178.347 176.117 -0.051 0.000 1.163 156 I CA 1.026 62.278 61.300 -0.080 0.000 1.457 156 I CB -0.425 37.547 38.000 -0.047 0.000 1.092 156 I HN 0.121 nan 8.210 nan 0.000 0.434 157 V N 1.197 121.048 119.914 -0.105 0.000 2.307 157 V HA -0.240 3.882 4.120 0.003 0.000 0.245 157 V C 2.433 178.543 176.094 0.027 0.000 1.045 157 V CA 1.653 63.955 62.300 0.003 0.000 1.024 157 V CB -0.384 31.503 31.823 0.107 0.000 0.651 157 V HN 0.348 nan 8.190 nan 0.000 0.449 158 L N -0.431 120.770 121.223 -0.038 0.000 2.012 158 L HA -0.228 4.114 4.340 0.003 0.000 0.210 158 L C 2.731 179.675 176.870 0.124 0.000 1.073 158 L CA 1.753 56.627 54.840 0.057 0.000 0.748 158 L CB -0.659 41.400 42.059 0.001 0.000 0.891 158 L HN 0.378 nan 8.230 nan 0.000 0.431 159 Q N 0.334 120.193 119.800 0.099 0.000 2.020 159 Q HA -0.261 4.081 4.340 0.003 0.000 0.202 159 Q C 2.348 178.392 176.000 0.072 0.000 0.982 159 Q CA 1.775 57.638 55.803 0.099 0.000 0.838 159 Q CB -0.036 28.745 28.738 0.072 0.000 0.899 159 Q HN 0.208 nan 8.270 nan 0.000 0.423 160 R N 0.016 120.552 120.500 0.061 0.000 2.189 160 R HA -0.043 4.299 4.340 0.003 0.000 0.223 160 R C 1.907 178.250 176.300 0.072 0.000 1.092 160 R CA 0.464 56.598 56.100 0.056 0.000 0.989 160 R CB -0.291 30.040 30.300 0.051 0.000 0.876 160 R HN 0.186 nan 8.270 nan 0.000 0.457 161 L N -0.642 120.633 121.223 0.087 0.000 2.558 161 L HA 0.099 4.441 4.340 0.003 0.000 0.225 161 L C 0.522 177.460 176.870 0.114 0.000 1.128 161 L CA 1.278 56.180 54.840 0.103 0.000 0.868 161 L CB 0.342 42.468 42.059 0.112 0.000 1.006 161 L HN 0.060 nan 8.230 nan 0.000 0.454 162 T N -2.726 111.894 114.554 0.110 0.000 3.129 162 T HA 0.138 4.490 4.350 0.003 0.000 0.267 162 T C 0.787 175.556 174.700 0.115 0.000 1.018 162 T CA -0.140 62.036 62.100 0.127 0.000 0.903 162 T CB 0.096 69.016 68.868 0.087 0.000 1.067 162 T HN 0.051 nan 8.240 nan 0.000 0.549 163 D N 1.646 122.098 120.400 0.086 0.000 2.305 163 D HA 0.064 4.706 4.640 0.003 0.000 0.206 163 D C 1.991 178.317 176.300 0.043 0.000 0.974 163 D CA 0.436 54.465 54.000 0.048 0.000 0.871 163 D CB 0.211 41.027 40.800 0.028 0.000 0.947 163 D HN 0.458 nan 8.370 nan 0.000 0.516 164 I N -2.686 117.937 120.570 0.087 0.000 3.941 164 I HA 0.137 4.309 4.170 0.003 0.000 0.321 164 I C 1.502 177.706 176.117 0.144 0.000 1.284 164 I CA 0.107 61.458 61.300 0.085 0.000 1.226 164 I CB -0.813 37.244 38.000 0.095 0.000 1.045 164 I HN -0.234 nan 8.210 nan 0.000 0.420 165 F N 2.542 122.512 119.950 0.033 0.000 2.512 165 F HA 0.185 4.714 4.527 0.003 0.000 0.296 165 F C 2.194 178.005 175.800 0.019 0.000 1.110 165 F CA 0.557 58.583 58.000 0.043 0.000 1.446 165 F CB 0.024 39.047 39.000 0.038 0.000 1.092 165 F HN -0.067 nan 8.300 nan 0.000 0.554 166 R N 0.630 121.167 120.500 0.062 0.000 2.320 166 R HA 0.105 4.447 4.340 0.003 0.000 0.211 166 R C 1.798 178.029 176.300 -0.115 0.000 0.931 166 R CA 0.428 56.514 56.100 -0.023 0.000 1.071 166 R CB -0.309 30.005 30.300 0.023 0.000 1.025 166 R HN 0.447 nan 8.270 nan 0.000 0.495 167 R N -2.909 117.486 120.500 -0.175 0.000 2.257 167 R HA 0.137 4.479 4.340 0.003 0.000 0.195 167 R C -0.313 175.722 176.300 -0.442 0.000 0.921 167 R CA 0.193 56.099 56.100 -0.324 0.000 1.069 167 R CB 0.200 30.255 30.300 -0.407 0.000 1.115 167 R HN 0.001 nan 8.270 nan 0.000 0.571 168 Y N 1.914 122.119 120.300 -0.159 0.000 2.842 168 Y HA 0.433 4.985 4.550 0.003 0.000 0.334 168 Y C -1.122 174.603 175.900 -0.291 0.000 1.019 168 Y CA -1.647 56.349 58.100 -0.174 0.000 1.258 168 Y CB 1.254 39.633 38.460 -0.135 0.000 1.106 168 Y HN 0.079 nan 8.280 nan 0.000 0.545 169 D N 0.490 120.817 120.400 -0.123 0.000 2.300 169 D HA 0.143 4.785 4.640 0.003 0.000 0.218 169 D C 0.457 176.704 176.300 -0.088 0.000 1.326 169 D CA -0.029 53.846 54.000 -0.208 0.000 0.942 169 D CB 1.142 41.650 40.800 -0.488 0.000 1.495 169 D HN 0.344 nan 8.370 nan 0.000 0.545 170 T N 1.158 115.701 114.554 -0.020 0.000 2.588 170 T HA -0.118 4.234 4.350 0.003 0.000 0.261 170 T C 0.875 175.553 174.700 -0.036 0.000 1.069 170 T CA 0.965 63.056 62.100 -0.015 0.000 1.172 170 T CB -0.021 68.847 68.868 0.000 0.000 0.863 170 T HN 0.300 nan 8.240 nan 0.000 0.408 171 D N 0.721 121.098 120.400 -0.039 0.000 2.894 171 D HA 0.122 4.764 4.640 0.003 0.000 0.273 171 D C 0.031 176.324 176.300 -0.011 0.000 1.328 171 D CA -0.124 53.849 54.000 -0.045 0.000 0.845 171 D CB -0.310 40.437 40.800 -0.088 0.000 1.072 171 D HN 0.115 nan 8.370 nan 0.000 0.484 172 Q N -0.495 119.302 119.800 -0.005 0.000 2.439 172 Q HA -0.220 4.122 4.340 0.003 0.000 0.247 172 Q C 0.238 176.298 176.000 0.101 0.000 0.899 172 Q CA 1.111 56.930 55.803 0.028 0.000 1.201 172 Q CB -1.496 27.262 28.738 0.033 0.000 1.608 172 Q HN 0.525 nan 8.270 nan 0.000 0.563 173 D N -0.773 119.703 120.400 0.126 0.000 2.320 173 D HA 0.166 4.808 4.640 0.003 0.000 0.228 173 D C 1.601 178.084 176.300 0.305 0.000 0.978 173 D CA 1.667 55.803 54.000 0.226 0.000 0.905 173 D CB 0.263 41.240 40.800 0.295 0.000 1.051 173 D HN 0.460 nan 8.370 nan 0.000 0.471 174 G N -0.207 108.774 108.800 0.302 0.000 3.288 174 G HA2 -0.131 3.830 3.960 0.003 0.000 0.219 174 G HA3 -0.131 3.830 3.960 0.003 0.000 0.219 174 G C -0.857 174.155 174.900 0.187 0.000 0.944 174 G CA -0.686 44.576 45.100 0.271 0.000 0.854 174 G HN 0.014 nan 8.290 nan 0.000 0.632 175 W N 2.803 124.110 121.300 0.012 0.000 2.655 175 W HA 0.561 5.223 4.660 0.003 0.000 0.333 175 W C 0.373 176.877 176.519 -0.025 0.000 1.382 175 W CA -0.590 56.754 57.345 -0.003 0.000 1.398 175 W CB 0.183 29.638 29.460 -0.007 0.000 1.481 175 W HN -0.064 nan 8.180 nan 0.000 0.526 176 I N 4.496 125.130 120.570 0.106 0.000 2.365 176 I HA 0.026 4.197 4.170 0.003 0.000 0.291 176 I C 1.276 177.405 176.117 0.021 0.000 1.004 176 I CA -0.631 60.688 61.300 0.032 0.000 1.311 176 I CB 1.167 39.160 38.000 -0.012 0.000 1.401 176 I HN 0.522 nan 8.210 nan 0.000 0.491 177 Q N 5.055 124.850 119.800 -0.008 0.000 2.222 177 Q HA 0.297 4.638 4.340 0.003 0.000 0.206 177 Q C -0.125 175.823 176.000 -0.088 0.000 0.877 177 Q CA -0.040 55.758 55.803 -0.010 0.000 0.958 177 Q CB 0.163 28.918 28.738 0.027 0.000 1.075 177 Q HN 0.558 nan 8.270 nan 0.000 0.483 178 V N -3.338 116.472 119.914 -0.172 0.000 3.156 178 V HA 0.589 4.711 4.120 0.003 0.000 0.311 178 V C 0.532 176.544 176.094 -0.136 0.000 1.208 178 V CA -0.155 62.030 62.300 -0.192 0.000 1.063 178 V CB 1.547 33.149 31.823 -0.368 0.000 1.098 178 V HN 0.164 nan 8.190 nan 0.000 0.452 179 S N -1.809 113.834 115.700 -0.095 0.000 2.665 179 S HA 0.447 4.919 4.470 0.003 0.000 0.240 179 S C 0.273 174.736 174.600 -0.228 0.000 1.081 179 S CA 0.003 58.126 58.200 -0.128 0.000 0.887 179 S CB -0.115 63.058 63.200 -0.045 0.000 0.805 179 S HN 0.778 nan 8.310 nan 0.000 0.486 180 Y N 0.671 120.977 120.300 0.010 0.000 3.048 180 Y HA 0.596 5.148 4.550 0.003 0.000 0.305 180 Y C -0.108 175.707 175.900 -0.142 0.000 1.538 180 Y CA -0.963 57.163 58.100 0.044 0.000 1.082 180 Y CB 0.389 38.884 38.460 0.059 0.000 1.388 180 Y HN 0.050 nan 8.280 nan 0.000 0.557 181 E N -0.020 120.259 120.200 0.131 0.000 2.637 181 E HA -0.265 4.087 4.350 0.003 0.000 0.265 181 E C 0.198 176.740 176.600 -0.097 0.000 1.073 181 E CA 1.141 57.546 56.400 0.009 0.000 0.778 181 E CB -1.045 28.662 29.700 0.012 0.000 1.362 181 E HN 0.609 nan 8.360 nan 0.000 0.413 182 Q N -1.889 117.764 119.800 -0.245 0.000 2.497 182 Q HA 0.057 4.398 4.340 0.003 0.000 0.201 182 Q C 0.767 176.636 176.000 -0.219 0.000 0.724 182 Q CA 0.127 55.739 55.803 -0.320 0.000 0.923 182 Q CB 0.228 28.602 28.738 -0.607 0.000 1.302 182 Q HN 0.406 nan 8.270 nan 0.000 0.484 183 Y N 0.714 121.048 120.300 0.056 0.000 2.680 183 Y HA 0.150 4.702 4.550 0.003 0.000 0.303 183 Y C 0.115 176.048 175.900 0.054 0.000 1.166 183 Y CA 0.380 58.511 58.100 0.051 0.000 1.344 183 Y CB -0.014 38.464 38.460 0.031 0.000 1.002 183 Y HN 0.038 nan 8.280 nan 0.000 0.537 184 L N -1.932 119.376 121.223 0.141 0.000 2.309 184 L HA 0.492 4.834 4.340 0.003 0.000 0.261 184 L C 0.620 177.530 176.870 0.066 0.000 1.021 184 L CA -0.843 54.062 54.840 0.108 0.000 0.823 184 L CB 1.894 44.016 42.059 0.106 0.000 1.366 184 L HN -0.110 nan 8.230 nan 0.000 0.423 185 S N 0.763 116.497 115.700 0.057 0.000 3.797 185 S HA -0.136 4.336 4.470 0.003 0.000 0.374 185 S C 0.618 175.235 174.600 0.029 0.000 0.970 185 S CA 0.796 59.014 58.200 0.029 0.000 1.177 185 S CB -0.879 62.324 63.200 0.006 0.000 0.891 185 S HN 0.595 nan 8.310 nan 0.000 0.491 186 M N -1.278 118.356 119.600 0.056 0.000 2.925 186 M HA 0.180 4.662 4.480 0.003 0.000 0.249 186 M C 0.692 177.036 176.300 0.075 0.000 1.439 186 M CA 0.830 56.168 55.300 0.063 0.000 1.217 186 M CB -0.131 32.520 32.600 0.085 0.000 1.245 186 M HN 0.233 nan 8.290 nan 0.000 0.552 187 V N 2.086 122.061 119.914 0.101 0.000 2.432 187 V HA 0.307 4.429 4.120 0.003 0.000 0.275 187 V C 0.181 176.402 176.094 0.211 0.000 1.043 187 V CA -0.708 61.676 62.300 0.140 0.000 0.925 187 V CB -0.113 31.793 31.823 0.139 0.000 0.985 187 V HN 0.510 nan 8.190 nan 0.000 0.466 188 F N 0.000 119.965 119.950 0.025 0.000 2.286 188 F HA 0.000 4.529 4.527 0.003 0.000 0.279 188 F CA 0.000 58.011 58.000 0.018 0.000 1.383 188 F CB 0.000 39.011 39.000 0.019 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574