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 2vxk_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 -0.039 0.000 1.382 26 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 26 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 27 N N 0.925 119.613 118.700 -0.020 0.000 2.236 27 N HA 0.064 4.803 4.740 -0.002 0.000 0.196 27 N C -0.394 175.113 175.510 -0.005 0.000 1.114 27 N CA 0.421 53.460 53.050 -0.018 0.000 0.859 27 N CB 0.808 39.286 38.487 -0.014 0.000 0.982 27 N HN -0.020 nan 8.380 nan 0.000 0.493 28 T N 3.844 118.403 114.554 0.009 0.000 2.829 28 T HA 0.123 4.472 4.350 -0.002 0.000 0.293 28 T C -2.317 172.406 174.700 0.039 0.000 0.970 28 T CA -0.672 61.443 62.100 0.025 0.000 1.168 28 T CB 0.803 69.696 68.868 0.041 0.000 0.911 28 T HN 0.076 nan 8.240 nan 0.000 0.535 29 P HA 0.076 nan 4.420 nan 0.000 0.268 29 P C 0.911 178.210 177.300 -0.002 0.000 1.205 29 P CA -0.514 62.563 63.100 -0.039 0.000 0.771 29 P CB 0.491 32.124 31.700 -0.112 0.000 0.858 30 L N 3.778 125.002 121.223 0.003 0.000 2.079 30 L HA 0.023 4.362 4.340 -0.002 0.000 0.210 30 L C 0.520 177.458 176.870 0.112 0.000 1.081 30 L CA 1.791 56.672 54.840 0.070 0.000 0.752 30 L CB -0.677 41.452 42.059 0.117 0.000 0.896 30 L HN 0.471 nan 8.230 nan 0.000 0.433 31 F N -3.931 116.066 119.950 0.079 0.000 2.664 31 F HA 0.527 5.053 4.527 -0.003 0.000 0.317 31 F C 0.214 176.085 175.800 0.119 0.000 1.108 31 F CA -1.170 56.887 58.000 0.094 0.000 0.957 31 F CB 0.297 39.392 39.000 0.159 0.000 1.365 31 F HN -0.331 nan 8.300 nan 0.000 0.475 32 S N 1.856 117.785 115.700 0.382 0.000 2.575 32 S HA 0.160 4.629 4.470 -0.002 0.000 0.295 32 S C -1.593 173.128 174.600 0.203 0.000 1.267 32 S CA -0.748 57.590 58.200 0.230 0.000 1.074 32 S CB 0.410 63.751 63.200 0.235 0.000 0.829 32 S HN 0.533 nan 8.310 nan 0.000 0.497 33 P HA -0.125 nan 4.420 nan 0.000 0.220 33 P C 1.533 178.913 177.300 0.134 0.000 1.144 33 P CA 1.270 64.405 63.100 0.059 0.000 0.800 33 P CB -0.113 31.600 31.700 0.022 0.000 0.772 34 S N -1.138 114.657 115.700 0.157 0.000 2.469 34 S HA -0.111 4.358 4.470 -0.002 0.000 0.238 34 S C 1.653 176.404 174.600 0.252 0.000 0.998 34 S CA 0.890 59.190 58.200 0.168 0.000 0.957 34 S CB -1.426 61.859 63.200 0.142 0.000 0.764 34 S HN 0.145 nan 8.310 nan 0.000 0.514 35 L N 0.944 122.368 121.223 0.335 0.000 2.599 35 L HA 0.278 4.616 4.340 -0.002 0.000 0.230 35 L C -0.063 177.073 176.870 0.445 0.000 1.141 35 L CA -0.067 55.021 54.840 0.413 0.000 0.877 35 L CB -0.054 42.238 42.059 0.388 0.000 1.009 35 L HN 0.311 nan 8.230 nan 0.000 0.447 36 I N -0.049 120.690 120.570 0.282 0.000 2.325 36 I HA 0.016 4.185 4.170 -0.002 0.000 0.291 36 I C 0.897 176.903 176.117 -0.185 0.000 1.019 36 I CA 0.111 61.484 61.300 0.121 0.000 1.302 36 I CB 1.117 39.178 38.000 0.101 0.000 1.401 36 I HN -0.088 nan 8.210 nan 0.000 0.485 37 S N 9.562 124.950 115.700 -0.520 0.000 2.629 37 S HA 0.055 4.524 4.470 -0.002 0.000 0.302 37 S C -1.074 173.250 174.600 -0.461 0.000 1.244 37 S CA -0.764 56.794 58.200 -1.070 0.000 1.098 37 S CB 0.396 63.136 63.200 -0.767 0.000 0.858 37 S HN 0.414 nan 8.310 nan 0.000 0.502 38 P HA -0.091 nan 4.420 nan 0.000 0.216 38 P C 0.829 178.064 177.300 -0.110 0.000 1.150 38 P CA 1.083 64.096 63.100 -0.146 0.000 0.837 38 P CB 0.047 31.703 31.700 -0.074 0.000 0.786 39 D N -0.669 119.656 120.400 -0.126 0.000 2.117 39 D HA -0.099 4.539 4.640 -0.002 0.000 0.197 39 D C 2.092 178.357 176.300 -0.059 0.000 0.987 39 D CA 0.830 54.790 54.000 -0.066 0.000 0.829 39 D CB -0.863 39.912 40.800 -0.042 0.000 0.961 39 D HN -0.029 nan 8.370 nan 0.000 0.460 40 V N 0.944 120.806 119.914 -0.086 0.000 2.295 40 V HA -0.220 3.898 4.120 -0.002 0.000 0.246 40 V C 2.627 178.704 176.094 -0.028 0.000 1.049 40 V CA 1.168 63.440 62.300 -0.047 0.000 1.024 40 V CB -0.516 31.281 31.823 -0.044 0.000 0.648 40 V HN 0.201 nan 8.190 nan 0.000 0.447 41 L N 0.243 121.441 121.223 -0.041 0.000 2.079 41 L HA -0.189 4.149 4.340 -0.002 0.000 0.210 41 L C 2.639 179.506 176.870 -0.005 0.000 1.081 41 L CA 1.593 56.426 54.840 -0.012 0.000 0.752 41 L CB -0.758 41.291 42.059 -0.017 0.000 0.896 41 L HN 0.371 nan 8.230 nan 0.000 0.433 42 A N -0.330 122.480 122.820 -0.016 0.000 2.015 42 A HA -0.084 4.235 4.320 -0.002 0.000 0.219 42 A C 2.042 179.623 177.584 -0.005 0.000 1.163 42 A CA 1.667 53.699 52.037 -0.008 0.000 0.646 42 A CB -0.472 18.522 19.000 -0.011 0.000 0.806 42 A HN 0.361 nan 8.150 nan 0.000 0.448 43 V N -3.718 116.191 119.914 -0.008 0.000 3.643 43 V HA 0.365 4.484 4.120 -0.002 0.000 0.280 43 V C 0.721 176.806 176.094 -0.016 0.000 1.351 43 V CA -0.589 61.705 62.300 -0.011 0.000 1.073 43 V CB -0.904 30.913 31.823 -0.011 0.000 0.863 43 V HN 0.202 nan 8.190 nan 0.000 0.436 44 L N 2.591 123.811 121.223 -0.005 0.000 2.506 44 L HA 0.385 4.723 4.340 -0.002 0.000 0.281 44 L C -1.885 174.964 176.870 -0.034 0.000 1.228 44 L CA -0.873 53.962 54.840 -0.008 0.000 0.850 44 L CB -0.175 41.910 42.059 0.042 0.000 1.110 44 L HN 0.149 nan 8.230 nan 0.000 0.496 45 P HA 0.093 nan 4.420 nan 0.000 0.269 45 P C -1.170 176.132 177.300 0.004 0.000 1.217 45 P CA -0.220 62.786 63.100 -0.157 0.000 0.783 45 P CB 0.285 31.695 31.700 -0.484 0.000 0.898 46 A N 2.103 124.945 122.820 0.036 0.000 2.511 46 A HA 0.134 4.453 4.320 -0.002 0.000 0.242 46 A C 0.863 178.555 177.584 0.180 0.000 1.069 46 A CA 0.471 52.560 52.037 0.087 0.000 0.763 46 A CB -0.724 18.310 19.000 0.056 0.000 1.001 46 A HN 0.720 nan 8.150 nan 0.000 0.498 47 D N -1.341 119.141 120.400 0.137 0.000 2.705 47 D HA -0.174 4.465 4.640 -0.002 0.000 0.187 47 D C -0.280 176.101 176.300 0.136 0.000 1.015 47 D CA 2.030 56.101 54.000 0.118 0.000 1.030 47 D CB -1.646 39.211 40.800 0.094 0.000 1.100 47 D HN 0.610 nan 8.370 nan 0.000 0.439 48 Y N 0.586 120.890 120.300 0.007 0.000 2.314 48 Y HA 0.431 4.983 4.550 0.003 0.000 0.334 48 Y C 1.527 177.435 175.900 0.014 0.000 1.266 48 Y CA 0.321 58.428 58.100 0.011 0.000 1.391 48 Y CB 1.072 39.540 38.460 0.013 0.000 1.306 48 Y HN -0.050 nan 8.280 nan 0.000 0.558 49 T N 1.922 116.559 114.554 0.138 0.000 2.903 49 T HA 0.747 5.096 4.350 -0.002 0.000 0.299 49 T C -1.214 173.546 174.700 0.100 0.000 1.093 49 T CA -0.759 61.397 62.100 0.092 0.000 1.002 49 T CB 0.806 69.699 68.868 0.042 0.000 1.127 49 T HN 0.464 nan 8.240 nan 0.000 0.488 50 I N 3.279 123.901 120.570 0.088 0.000 2.465 50 I HA 0.692 4.861 4.170 -0.002 0.000 0.291 50 I C -0.134 176.029 176.117 0.076 0.000 1.014 50 I CA -1.019 60.339 61.300 0.098 0.000 1.093 50 I CB 1.977 40.041 38.000 0.107 0.000 1.267 50 I HN 0.890 nan 8.210 nan 0.000 0.431 51 R N 4.734 125.281 120.500 0.078 0.000 2.712 51 R HA 0.604 4.943 4.340 -0.002 0.000 0.272 51 R C -3.271 173.016 176.300 -0.022 0.000 1.032 51 R CA -1.769 54.341 56.100 0.018 0.000 0.874 51 R CB 1.030 31.329 30.300 -0.002 0.000 1.256 51 R HN 0.087 nan 8.270 nan 0.000 0.468 52 P HA -0.014 nan 4.420 nan 0.000 0.268 52 P C -0.419 176.822 177.300 -0.098 0.000 1.208 52 P CA -0.460 62.379 63.100 -0.435 0.000 0.777 52 P CB 0.369 31.467 31.700 -1.004 0.000 0.875 53 L N 3.800 125.053 121.223 0.051 0.000 2.516 53 L HA 0.042 4.381 4.340 -0.002 0.000 0.288 53 L C 0.079 177.028 176.870 0.131 0.000 1.246 53 L CA 0.829 55.744 54.840 0.126 0.000 0.844 53 L CB -0.353 41.832 42.059 0.210 0.000 1.106 53 L HN 0.648 nan 8.230 nan 0.000 0.509 54 C N 2.797 122.157 119.300 0.098 0.000 3.154 54 C HA 0.545 5.004 4.460 -0.002 0.000 0.312 54 C C 1.546 176.399 174.990 -0.228 0.000 1.349 54 C CA -0.941 58.094 59.018 0.030 0.000 1.518 54 C CB 1.587 29.322 27.740 -0.008 0.000 1.934 54 C HN 1.001 nan 8.230 nan 0.000 0.462 55 R N 1.076 121.220 120.500 -0.594 0.000 2.105 55 R HA -0.112 4.226 4.340 -0.002 0.000 0.239 55 R C 2.115 178.375 176.300 -0.067 0.000 1.135 55 R CA 2.316 58.001 56.100 -0.693 0.000 0.967 55 R CB -0.174 29.787 30.300 -0.565 0.000 0.861 55 R HN 0.965 nan 8.270 nan 0.000 0.442 56 S N -0.157 115.491 115.700 -0.087 0.000 2.555 56 S HA -0.045 4.423 4.470 -0.002 0.000 0.230 56 S C 0.966 175.518 174.600 -0.081 0.000 0.978 56 S CA 0.757 58.925 58.200 -0.054 0.000 0.934 56 S CB 0.090 63.263 63.200 -0.045 0.000 0.766 56 S HN 0.260 nan 8.310 nan 0.000 0.533 57 D N 0.927 121.282 120.400 -0.076 0.000 2.309 57 D HA -0.077 4.562 4.640 -0.002 0.000 0.212 57 D C 1.232 177.343 176.300 -0.315 0.000 0.968 57 D CA 0.614 54.547 54.000 -0.113 0.000 0.882 57 D CB -0.431 40.345 40.800 -0.039 0.000 0.918 57 D HN 0.594 nan 8.370 nan 0.000 0.503 58 Y N 1.982 121.791 120.300 -0.818 0.000 2.139 58 Y HA -0.263 4.286 4.550 -0.002 0.000 0.282 58 Y C 1.613 177.212 175.900 -0.501 0.000 1.179 58 Y CA 1.748 59.167 58.100 -1.134 0.000 1.161 58 Y CB 0.052 37.606 38.460 -1.510 0.000 0.970 58 Y HN -0.115 nan 8.280 nan 0.000 0.511 59 K N -0.184 120.048 120.400 -0.280 0.000 2.487 59 K HA 0.073 4.392 4.320 -0.002 0.000 0.192 59 K C 1.045 177.533 176.600 -0.187 0.000 1.027 59 K CA 0.349 56.508 56.287 -0.213 0.000 1.054 59 K CB 0.128 32.580 32.500 -0.080 0.000 0.824 59 K HN 0.265 nan 8.250 nan 0.000 0.510 60 R N -0.241 120.151 120.500 -0.180 0.000 2.613 60 R HA 0.104 4.443 4.340 -0.002 0.000 0.361 60 R C 0.268 176.509 176.300 -0.100 0.000 1.072 60 R CA 0.201 56.233 56.100 -0.113 0.000 1.089 60 R CB 1.112 31.372 30.300 -0.067 0.000 1.343 60 R HN 0.310 nan 8.270 nan 0.000 0.571 61 G N 0.439 109.147 108.800 -0.153 0.000 2.157 61 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.239 61 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.239 61 G C 0.381 175.232 174.900 -0.083 0.000 0.982 61 G CA 0.219 45.243 45.100 -0.126 0.000 0.650 61 G HN 0.450 nan 8.290 nan 0.000 0.527 62 Y N 0.869 121.052 120.300 -0.195 0.000 2.097 62 Y HA -0.024 4.524 4.550 -0.002 0.000 0.282 62 Y C 2.658 178.523 175.900 -0.057 0.000 1.152 62 Y CA 2.493 60.533 58.100 -0.100 0.000 1.136 62 Y CB -0.313 38.086 38.460 -0.102 0.000 0.975 62 Y HN 0.293 nan 8.280 nan 0.000 0.498 63 L N -0.241 120.946 121.223 -0.059 0.000 2.141 63 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 63 L C 2.053 178.852 176.870 -0.118 0.000 1.094 63 L CA 1.287 56.092 54.840 -0.059 0.000 0.763 63 L CB -0.568 41.508 42.059 0.028 0.000 0.908 63 L HN 0.269 nan 8.230 nan 0.000 0.437 64 D N -0.273 120.049 120.400 -0.130 0.000 2.178 64 D HA -0.135 4.504 4.640 -0.002 0.000 0.201 64 D C 2.276 178.509 176.300 -0.111 0.000 0.980 64 D CA 1.123 55.058 54.000 -0.107 0.000 0.842 64 D CB 0.160 40.897 40.800 -0.105 0.000 0.948 64 D HN 0.165 nan 8.370 nan 0.000 0.472 65 V N 1.330 121.152 119.914 -0.152 0.000 2.358 65 V HA -0.194 3.924 4.120 -0.002 0.000 0.246 65 V C 2.667 178.672 176.094 -0.149 0.000 1.047 65 V CA 0.951 63.162 62.300 -0.148 0.000 1.035 65 V CB -0.420 31.306 31.823 -0.163 0.000 0.658 65 V HN 0.199 nan 8.190 nan 0.000 0.452 66 L N -0.345 120.755 121.223 -0.205 0.000 2.187 66 L HA -0.178 4.161 4.340 -0.002 0.000 0.213 66 L C 2.701 179.534 176.870 -0.062 0.000 1.100 66 L CA 1.398 56.158 54.840 -0.132 0.000 0.765 66 L CB -0.575 41.408 42.059 -0.126 0.000 0.904 66 L HN 0.289 nan 8.230 nan 0.000 0.437 67 R N -0.739 119.725 120.500 -0.060 0.000 2.241 67 R HA -0.111 4.228 4.340 -0.002 0.000 0.224 67 R C 2.102 178.382 176.300 -0.034 0.000 1.101 67 R CA 0.786 56.864 56.100 -0.036 0.000 0.995 67 R CB -0.364 29.914 30.300 -0.036 0.000 0.870 67 R HN 0.226 nan 8.270 nan 0.000 0.463 68 V N 0.940 120.827 119.914 -0.044 0.000 2.490 68 V HA -0.205 3.914 4.120 -0.002 0.000 0.250 68 V C 1.917 177.993 176.094 -0.030 0.000 1.061 68 V CA 1.412 63.687 62.300 -0.041 0.000 1.064 68 V CB -0.302 31.489 31.823 -0.054 0.000 0.670 68 V HN 0.254 nan 8.190 nan 0.000 0.461 69 L N -1.572 119.637 121.223 -0.023 0.000 2.189 69 L HA 0.302 4.640 4.340 -0.002 0.000 0.199 69 L C 1.024 177.899 176.870 0.007 0.000 1.074 69 L CA 2.111 56.948 54.840 -0.006 0.000 0.783 69 L CB 0.580 42.641 42.059 0.004 0.000 0.955 69 L HN 0.393 nan 8.230 nan 0.000 0.460 70 T N -2.787 111.772 114.554 0.009 0.000 2.649 70 T HA 0.208 4.557 4.350 -0.002 0.000 0.305 70 T C -0.987 173.724 174.700 0.019 0.000 1.409 70 T CA 0.060 62.172 62.100 0.019 0.000 1.021 70 T CB 0.675 69.565 68.868 0.038 0.000 1.726 70 T HN 0.158 nan 8.240 nan 0.000 0.475 71 T N 1.199 115.769 114.554 0.027 0.000 2.870 71 T HA 0.455 4.804 4.350 -0.002 0.000 0.300 71 T C 0.762 175.485 174.700 0.038 0.000 0.989 71 T CA 0.180 62.297 62.100 0.027 0.000 1.139 71 T CB 0.190 69.075 68.868 0.028 0.000 0.920 71 T HN 0.358 nan 8.240 nan 0.000 0.537 72 V N 4.174 124.111 119.914 0.038 0.000 3.090 72 V HA 0.502 4.621 4.120 -0.002 0.000 0.237 72 V C 1.413 177.546 176.094 0.064 0.000 1.209 72 V CA 0.642 62.975 62.300 0.056 0.000 1.209 72 V CB -0.672 31.183 31.823 0.052 0.000 0.971 72 V HN 1.385 nan 8.190 nan 0.000 0.477 73 G N 0.803 109.633 108.800 0.050 0.000 2.756 73 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.678 73 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.678 73 G C -1.142 173.796 174.900 0.063 0.000 1.349 73 G CA -0.355 44.775 45.100 0.051 0.000 0.847 73 G HN 0.258 nan 8.290 nan 0.000 0.548 74 D N -0.059 120.376 120.400 0.059 0.000 2.312 74 D HA 0.573 5.211 4.640 -0.002 0.000 0.252 74 D C 0.495 176.856 176.300 0.102 0.000 1.150 74 D CA 0.444 54.487 54.000 0.072 0.000 0.870 74 D CB 0.782 41.614 40.800 0.054 0.000 1.153 74 D HN 0.528 nan 8.370 nan 0.000 0.457 75 I N 3.023 123.684 120.570 0.152 0.000 2.447 75 I HA 0.183 4.352 4.170 -0.002 0.000 0.287 75 I C 0.093 176.361 176.117 0.252 0.000 1.023 75 I CA -1.066 60.355 61.300 0.202 0.000 1.083 75 I CB 1.503 39.675 38.000 0.286 0.000 1.245 75 I HN 0.260 nan 8.210 nan 0.000 0.434 76 N N 4.507 123.302 118.700 0.158 0.000 2.413 76 N HA 0.100 4.839 4.740 -0.002 0.000 0.266 76 N C 0.631 176.105 175.510 -0.060 0.000 1.238 76 N CA -0.406 52.716 53.050 0.120 0.000 0.972 76 N CB 0.710 39.237 38.487 0.066 0.000 1.210 76 N HN 0.611 nan 8.380 nan 0.000 0.547 77 E N -0.516 119.541 120.200 -0.238 0.000 2.110 77 E HA -0.210 4.138 4.350 -0.002 0.000 0.193 77 E C 0.885 177.350 176.600 -0.225 0.000 0.988 77 E CA 1.162 57.194 56.400 -0.613 0.000 0.804 77 E CB 0.056 29.517 29.700 -0.398 0.000 0.745 77 E HN 0.686 nan 8.360 nan 0.000 0.458 78 E N 0.421 120.564 120.200 -0.095 0.000 2.077 78 E HA -0.211 4.137 4.350 -0.002 0.000 0.193 78 E C 2.116 178.709 176.600 -0.012 0.000 0.989 78 E CA 1.331 57.710 56.400 -0.035 0.000 0.800 78 E CB -0.038 29.652 29.700 -0.018 0.000 0.746 78 E HN 0.307 nan 8.360 nan 0.000 0.452 79 Q N -0.328 119.474 119.800 0.003 0.000 2.050 79 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 79 Q C 1.968 177.999 176.000 0.052 0.000 0.980 79 Q CA 1.271 57.090 55.803 0.028 0.000 0.840 79 Q CB -0.402 28.369 28.738 0.055 0.000 0.898 79 Q HN 0.494 nan 8.270 nan 0.000 0.424 80 W N 2.136 123.364 121.300 -0.118 0.000 2.317 80 W HA -0.271 4.388 4.660 -0.003 0.000 0.318 80 W C 1.232 177.730 176.519 -0.034 0.000 1.227 80 W CA 1.722 59.014 57.345 -0.087 0.000 1.269 80 W CB -0.379 28.893 29.460 -0.313 0.000 1.155 80 W HN 0.209 nan 8.180 nan 0.000 0.484 81 N N 0.408 119.108 118.700 -0.001 0.000 2.069 81 N HA -0.199 4.540 4.740 -0.002 0.000 0.191 81 N C 2.011 177.489 175.510 -0.054 0.000 1.031 81 N CA 2.099 55.130 53.050 -0.032 0.000 0.852 81 N CB -1.126 37.378 38.487 0.029 0.000 1.018 81 N HN 0.124 nan 8.380 nan 0.000 0.423 82 S N 0.538 116.212 115.700 -0.043 0.000 2.368 82 S HA -0.149 4.320 4.470 -0.002 0.000 0.225 82 S C 1.983 176.555 174.600 -0.046 0.000 1.030 82 S CA 1.364 59.548 58.200 -0.028 0.000 0.999 82 S CB 0.021 63.207 63.200 -0.023 0.000 0.844 82 S HN 0.276 nan 8.310 nan 0.000 0.459 83 R N -0.316 120.113 120.500 -0.119 0.000 2.093 83 R HA 0.036 4.374 4.340 -0.002 0.000 0.224 83 R C 2.028 178.205 176.300 -0.206 0.000 1.101 83 R CA 1.629 57.635 56.100 -0.157 0.000 0.979 83 R CB -1.361 28.823 30.300 -0.194 0.000 0.877 83 R HN 0.598 nan 8.270 nan 0.000 0.441 84 Y N 1.287 121.294 120.300 -0.488 0.000 2.165 84 Y HA -0.159 4.389 4.550 -0.003 0.000 0.286 84 Y C 1.727 177.481 175.900 -0.243 0.000 1.155 84 Y CA 2.086 59.872 58.100 -0.524 0.000 1.164 84 Y CB 0.052 38.047 38.460 -0.774 0.000 0.978 84 Y HN 0.115 nan 8.280 nan 0.000 0.513 85 E N -0.696 119.457 120.200 -0.079 0.000 2.106 85 E HA -0.252 4.097 4.350 -0.002 0.000 0.192 85 E C 1.874 178.395 176.600 -0.133 0.000 0.984 85 E CA 1.243 57.597 56.400 -0.078 0.000 0.806 85 E CB -0.961 28.745 29.700 0.011 0.000 0.750 85 E HN 0.751 nan 8.360 nan 0.000 0.458 86 W N 1.281 122.425 121.300 -0.261 0.000 2.355 86 W HA -0.139 4.519 4.660 -0.003 0.000 0.309 86 W C 2.023 178.327 176.519 -0.358 0.000 1.206 86 W CA 1.430 58.617 57.345 -0.264 0.000 1.284 86 W CB -0.242 29.072 29.460 -0.243 0.000 1.145 86 W HN -0.039 nan 8.180 nan 0.000 0.502 87 I N 0.095 120.569 120.570 -0.160 0.000 2.252 87 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 87 I C 2.682 178.527 176.117 -0.453 0.000 1.102 87 I CA 1.534 62.603 61.300 -0.384 0.000 1.385 87 I CB -0.681 37.087 38.000 -0.387 0.000 1.064 87 I HN -0.053 nan 8.210 nan 0.000 0.414 88 R N 1.367 121.551 120.500 -0.527 0.000 2.096 88 R HA -0.167 4.172 4.340 -0.002 0.000 0.235 88 R C 2.226 178.347 176.300 -0.298 0.000 1.127 88 R CA 1.511 57.357 56.100 -0.423 0.000 0.968 88 R CB -0.210 29.835 30.300 -0.425 0.000 0.861 88 R HN 0.353 nan 8.270 nan 0.000 0.440 89 A N 0.608 123.229 122.820 -0.332 0.000 2.121 89 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 89 A C 1.301 178.674 177.584 -0.352 0.000 1.154 89 A CA 0.916 52.764 52.037 -0.316 0.000 0.679 89 A CB -0.059 18.731 19.000 -0.350 0.000 0.795 89 A HN 0.312 nan 8.150 nan 0.000 0.458 90 R N -0.306 119.945 120.500 -0.415 0.000 2.748 90 R HA 0.116 4.455 4.340 -0.002 0.000 0.395 90 R C 1.119 177.285 176.300 -0.223 0.000 1.128 90 R CA 0.559 56.458 56.100 -0.335 0.000 1.042 90 R CB 0.307 30.318 30.300 -0.482 0.000 1.392 90 R HN 0.502 nan 8.270 nan 0.000 0.582 91 S N -0.071 115.486 115.700 -0.238 0.000 2.595 91 S HA -0.119 4.350 4.470 -0.002 0.000 0.235 91 S C 1.074 175.412 174.600 -0.437 0.000 0.974 91 S CA 0.893 58.924 58.200 -0.282 0.000 0.942 91 S CB -0.076 63.035 63.200 -0.148 0.000 0.766 91 S HN 0.363 nan 8.310 nan 0.000 0.536 92 D N 0.370 120.610 120.400 -0.267 0.000 2.342 92 D HA 0.167 4.806 4.640 -0.002 0.000 0.221 92 D C 0.996 177.222 176.300 -0.123 0.000 1.101 92 D CA -0.073 53.826 54.000 -0.169 0.000 0.837 92 D CB -0.092 40.681 40.800 -0.046 0.000 0.938 92 D HN 0.600 nan 8.370 nan 0.000 0.508 93 E N -1.044 119.031 120.200 -0.209 0.000 2.444 93 E HA 0.104 4.453 4.350 -0.002 0.000 0.203 93 E C -0.371 176.083 176.600 -0.243 0.000 0.847 93 E CA -0.044 56.283 56.400 -0.121 0.000 1.142 93 E CB 0.525 30.207 29.700 -0.030 0.000 1.125 93 E HN 0.156 nan 8.360 nan 0.000 0.521 94 Y N 0.428 120.528 120.300 -0.333 0.000 2.342 94 Y HA 0.315 4.864 4.550 -0.002 0.000 0.338 94 Y C -1.039 174.617 175.900 -0.407 0.000 0.965 94 Y CA -0.755 57.223 58.100 -0.203 0.000 1.159 94 Y CB 0.821 39.222 38.460 -0.098 0.000 1.157 94 Y HN -0.023 nan 8.280 nan 0.000 0.486 95 Y N 4.442 124.769 120.300 0.045 0.000 2.464 95 Y HA 0.454 5.003 4.550 -0.002 0.000 0.326 95 Y C -1.058 174.970 175.900 0.213 0.000 0.969 95 Y CA -0.898 57.165 58.100 -0.061 0.000 1.270 95 Y CB 0.706 38.881 38.460 -0.475 0.000 1.103 95 Y HN 0.394 nan 8.280 nan 0.000 0.491 96 L N 5.451 126.985 121.223 0.517 0.000 2.307 96 L HA 0.615 4.954 4.340 -0.002 0.000 0.284 96 L C -0.633 176.557 176.870 0.532 0.000 1.023 96 L CA -0.696 54.421 54.840 0.461 0.000 0.810 96 L CB 1.283 43.555 42.059 0.355 0.000 1.231 96 L HN 0.488 nan 8.230 nan 0.000 0.423 97 L N 2.801 124.297 121.223 0.455 0.000 2.327 97 L HA 1.044 5.383 4.340 -0.002 0.000 0.258 97 L C -0.493 176.573 176.870 0.327 0.000 1.024 97 L CA -1.082 53.986 54.840 0.379 0.000 0.825 97 L CB 1.770 44.084 42.059 0.424 0.000 1.386 97 L HN 0.289 nan 8.230 nan 0.000 0.417 98 V N -1.907 118.159 119.914 0.254 0.000 3.040 98 V HA 0.893 5.012 4.120 -0.002 0.000 0.312 98 V C -0.653 175.543 176.094 0.170 0.000 1.115 98 V CA -0.843 61.600 62.300 0.238 0.000 0.998 98 V CB 1.815 33.788 31.823 0.250 0.000 1.042 98 V HN 0.679 nan 8.190 nan 0.000 0.433 99 V N 1.200 121.205 119.914 0.151 0.000 2.435 99 V HA 0.537 4.656 4.120 -0.002 0.000 0.290 99 V C -0.064 176.084 176.094 0.089 0.000 1.030 99 V CA -0.168 62.213 62.300 0.135 0.000 0.881 99 V CB 1.346 33.267 31.823 0.164 0.000 0.983 99 V HN 1.147 nan 8.190 nan 0.000 0.445 100 C N 3.960 123.284 119.300 0.040 0.000 2.456 100 C HA 0.625 5.084 4.460 -0.002 0.000 0.325 100 C C 0.236 175.068 174.990 -0.263 0.000 1.217 100 C CA -0.906 58.074 59.018 -0.064 0.000 1.687 100 C CB 1.225 28.934 27.740 -0.052 0.000 2.270 100 C HN 1.022 nan 8.230 nan 0.000 0.499 101 D N 1.137 121.270 120.400 -0.445 0.000 2.440 101 D HA 0.260 4.898 4.640 -0.002 0.000 0.269 101 D C 1.336 177.265 176.300 -0.619 0.000 1.249 101 D CA -0.072 53.324 54.000 -1.006 0.000 1.055 101 D CB 0.008 40.379 40.800 -0.715 0.000 1.104 101 D HN 0.612 nan 8.370 nan 0.000 0.561 102 G N -1.459 107.014 108.800 -0.544 0.000 2.559 102 G HA2 -0.148 3.810 3.960 -0.002 0.000 0.216 102 G HA3 -0.148 3.810 3.960 -0.002 0.000 0.216 102 G C 0.811 175.628 174.900 -0.138 0.000 1.126 102 G CA 0.310 45.281 45.100 -0.215 0.000 0.778 102 G HN 0.441 nan 8.290 nan 0.000 0.543 103 E N -0.657 119.449 120.200 -0.157 0.000 2.476 103 E HA 0.340 4.689 4.350 -0.002 0.000 0.196 103 E C 1.608 178.150 176.600 -0.097 0.000 1.029 103 E CA 0.356 56.695 56.400 -0.101 0.000 0.896 103 E CB 0.263 29.912 29.700 -0.086 0.000 1.012 103 E HN 0.239 nan 8.360 nan 0.000 0.475 104 G N 1.505 110.234 108.800 -0.118 0.000 2.155 104 G HA2 -0.393 3.565 3.960 -0.002 0.000 0.257 104 G HA3 -0.393 3.565 3.960 -0.002 0.000 0.257 104 G C 0.171 175.023 174.900 -0.080 0.000 0.983 104 G CA 0.195 45.242 45.100 -0.088 0.000 0.676 104 G HN 0.230 nan 8.290 nan 0.000 0.528 105 R N -0.098 120.343 120.500 -0.099 0.000 2.490 105 R HA 0.421 4.760 4.340 -0.002 0.000 0.280 105 R C 0.888 177.150 176.300 -0.063 0.000 1.077 105 R CA -0.637 55.415 56.100 -0.079 0.000 1.065 105 R CB 0.687 30.937 30.300 -0.083 0.000 1.003 105 R HN 0.176 nan 8.270 nan 0.000 0.470 106 I N 4.034 124.589 120.570 -0.025 0.000 2.471 106 I HA -0.040 4.129 4.170 -0.002 0.000 0.286 106 I C 1.371 177.486 176.117 -0.003 0.000 1.079 106 I CA 0.445 61.756 61.300 0.018 0.000 1.398 106 I CB 0.985 39.037 38.000 0.086 0.000 1.403 106 I HN 0.594 nan 8.210 nan 0.000 0.530 107 V N 2.857 122.779 119.914 0.013 0.000 3.502 107 V HA 0.615 4.733 4.120 -0.002 0.000 0.288 107 V C 0.484 176.597 176.094 0.031 0.000 1.461 107 V CA 0.220 62.529 62.300 0.016 0.000 1.029 107 V CB 0.557 32.401 31.823 0.035 0.000 0.843 107 V HN 0.760 nan 8.190 nan 0.000 0.438 108 G N 0.432 109.264 108.800 0.052 0.000 2.733 108 G HA2 0.629 4.588 3.960 -0.002 0.000 0.297 108 G HA3 0.629 4.588 3.960 -0.002 0.000 0.297 108 G C -0.841 174.113 174.900 0.089 0.000 1.422 108 G CA 0.136 45.271 45.100 0.058 0.000 0.942 108 G HN 0.607 nan 8.290 nan 0.000 0.510 109 T N -1.775 112.826 114.554 0.077 0.000 2.903 109 T HA 0.890 5.239 4.350 -0.002 0.000 0.299 109 T C -0.082 174.717 174.700 0.164 0.000 1.093 109 T CA -0.375 61.811 62.100 0.143 0.000 1.002 109 T CB 2.284 71.168 68.868 0.028 0.000 1.127 109 T HN 1.785 nan 8.240 nan 0.000 0.488 110 G N 0.365 109.303 108.800 0.230 0.000 2.720 110 G HA2 0.597 4.556 3.960 -0.002 0.000 0.295 110 G HA3 0.597 4.556 3.960 -0.002 0.000 0.295 110 G C -1.450 173.603 174.900 0.256 0.000 1.437 110 G CA -0.846 44.383 45.100 0.215 0.000 0.886 110 G HN 0.843 nan 8.290 nan 0.000 0.509 111 S N -0.751 115.083 115.700 0.223 0.000 2.542 111 S HA 0.745 5.214 4.470 -0.002 0.000 0.293 111 S C -1.208 173.497 174.600 0.175 0.000 1.089 111 S CA -0.571 57.769 58.200 0.233 0.000 0.961 111 S CB 1.899 65.243 63.200 0.239 0.000 1.062 111 S HN 0.796 nan 8.310 nan 0.000 0.483 112 L N 2.784 124.113 121.223 0.176 0.000 2.385 112 L HA 0.747 5.086 4.340 -0.002 0.000 0.273 112 L C -1.533 175.395 176.870 0.096 0.000 0.990 112 L CA -0.437 54.471 54.840 0.114 0.000 0.821 112 L CB 1.643 43.734 42.059 0.054 0.000 1.279 112 L HN 0.479 nan 8.230 nan 0.000 0.412 113 V N 5.492 125.413 119.914 0.011 0.000 2.448 113 V HA 0.473 4.592 4.120 -0.002 0.000 0.295 113 V C -0.429 175.660 176.094 -0.007 0.000 1.025 113 V CA -0.759 61.450 62.300 -0.153 0.000 0.859 113 V CB 1.784 33.385 31.823 -0.370 0.000 0.988 113 V HN 0.488 nan 8.190 nan 0.000 0.431 114 V N 4.471 124.375 119.914 -0.017 0.000 2.348 114 V HA 0.311 4.430 4.120 -0.002 0.000 0.270 114 V C 0.326 176.422 176.094 0.004 0.000 1.037 114 V CA -0.377 61.935 62.300 0.019 0.000 0.872 114 V CB 1.252 33.106 31.823 0.052 0.000 1.002 114 V HN 0.946 nan 8.190 nan 0.000 0.464 115 E N 4.585 124.823 120.200 0.063 0.000 2.227 115 E HA 0.409 4.758 4.350 -0.002 0.000 0.282 115 E C -0.462 176.143 176.600 0.009 0.000 1.015 115 E CA -0.922 55.508 56.400 0.049 0.000 0.823 115 E CB 0.829 30.643 29.700 0.190 0.000 1.081 115 E HN 0.472 nan 8.360 nan 0.000 0.396 116 R N 2.987 123.472 120.500 -0.025 0.000 2.357 116 R HA 0.334 4.673 4.340 -0.002 0.000 0.296 116 R C -0.305 175.948 176.300 -0.078 0.000 1.052 116 R CA -0.084 55.977 56.100 -0.064 0.000 0.988 116 R CB 0.941 31.175 30.300 -0.109 0.000 1.025 116 R HN 0.401 nan 8.270 nan 0.000 0.469 117 K N 1.774 122.130 120.400 -0.073 0.000 2.352 117 K HA 0.362 4.681 4.320 -0.002 0.000 0.240 117 K C 0.125 176.623 176.600 -0.170 0.000 1.017 117 K CA -0.712 55.550 56.287 -0.043 0.000 0.851 117 K CB 1.164 33.734 32.500 0.116 0.000 1.261 117 K HN 0.283 nan 8.250 nan 0.000 0.451 118 F N 0.863 120.856 119.950 0.071 0.000 2.374 118 F HA 0.125 4.651 4.527 -0.002 0.000 0.291 118 F C 1.397 177.231 175.800 0.057 0.000 1.084 118 F CA -0.118 57.914 58.000 0.053 0.000 1.413 118 F CB 0.052 39.074 39.000 0.037 0.000 1.099 118 F HN 0.447 nan 8.300 nan 0.000 0.534 119 I N -1.844 118.876 120.570 0.250 0.000 3.060 119 I HA 0.008 4.177 4.170 -0.002 0.000 0.285 119 I C 0.522 176.744 176.117 0.176 0.000 1.190 119 I CA -0.321 61.087 61.300 0.179 0.000 1.363 119 I CB -0.013 38.113 38.000 0.209 0.000 1.396 119 I HN 0.291 nan 8.210 nan 0.000 0.607 120 H N 1.984 120.991 119.070 -0.106 0.000 2.756 120 H HA -0.149 4.406 4.556 -0.002 0.000 0.315 120 H C 0.236 175.487 175.328 -0.128 0.000 1.210 120 H CA 0.605 56.508 56.048 -0.243 0.000 1.150 120 H CB -1.349 28.035 29.762 -0.630 0.000 1.463 120 H HN 0.869 nan 8.280 nan 0.000 0.427 121 S N -0.597 115.106 115.700 0.006 0.000 3.524 121 S HA -0.229 4.239 4.470 -0.002 0.000 0.377 121 S C 0.995 175.625 174.600 0.049 0.000 0.949 121 S CA 0.644 58.858 58.200 0.024 0.000 1.264 121 S CB -1.154 62.044 63.200 -0.004 0.000 0.918 121 S HN 0.642 nan 8.310 nan 0.000 0.517 122 L N -2.650 118.618 121.223 0.075 0.000 3.548 122 L HA -0.220 4.118 4.340 -0.002 0.000 0.443 122 L C 1.147 178.039 176.870 0.037 0.000 1.286 122 L CA 0.268 55.128 54.840 0.033 0.000 0.863 122 L CB -2.405 39.663 42.059 0.015 0.000 1.734 122 L HN 0.735 nan 8.230 nan 0.000 0.873 123 G N 0.177 109.036 108.800 0.098 0.000 2.653 123 G HA2 0.637 4.595 3.960 -0.002 0.000 0.265 123 G HA3 0.637 4.595 3.960 -0.002 0.000 0.265 123 G C -0.100 174.893 174.900 0.155 0.000 1.237 123 G CA -0.523 44.682 45.100 0.175 0.000 0.946 123 G HN 0.182 nan 8.290 nan 0.000 0.522 124 M N -0.406 119.293 119.600 0.164 0.000 2.457 124 M HA 0.402 4.881 4.480 -0.002 0.000 0.300 124 M C -1.195 174.991 176.300 -0.190 0.000 1.141 124 M CA -0.731 54.572 55.300 0.005 0.000 0.901 124 M CB 2.767 35.350 32.600 -0.028 0.000 1.687 124 M HN 0.155 nan 8.290 nan 0.000 0.449 125 V N 1.369 121.134 119.914 -0.248 0.000 2.487 125 V HA 0.614 4.733 4.120 -0.002 0.000 0.298 125 V C 0.337 176.200 176.094 -0.384 0.000 1.028 125 V CA -0.757 61.248 62.300 -0.492 0.000 0.860 125 V CB 1.796 33.325 31.823 -0.489 0.000 0.991 125 V HN 1.010 nan 8.190 nan 0.000 0.427 126 G N 2.314 110.872 108.800 -0.404 0.000 2.390 126 G HA2 0.512 4.471 3.960 -0.002 0.000 0.270 126 G HA3 0.512 4.471 3.960 -0.002 0.000 0.270 126 G C -0.846 173.820 174.900 -0.390 0.000 1.211 126 G CA -0.175 44.766 45.100 -0.264 0.000 0.842 126 G HN 0.809 nan 8.290 nan 0.000 0.519 127 H N 1.064 120.085 119.070 -0.081 0.000 2.646 127 H HA 0.340 4.895 4.556 -0.002 0.000 0.328 127 H C 0.038 175.345 175.328 -0.036 0.000 0.998 127 H CA -0.564 55.447 56.048 -0.061 0.000 1.225 127 H CB 1.601 31.319 29.762 -0.073 0.000 1.457 127 H HN 0.337 nan 8.280 nan 0.000 0.505 128 I N 3.676 124.278 120.570 0.055 0.000 2.395 128 I HA 0.147 4.316 4.170 -0.002 0.000 0.289 128 I C -0.098 176.044 176.117 0.040 0.000 1.023 128 I CA 0.011 61.334 61.300 0.039 0.000 1.350 128 I CB 0.578 38.568 38.000 -0.016 0.000 1.409 128 I HN 0.536 nan 8.210 nan 0.000 0.507 129 E N 4.711 124.958 120.200 0.079 0.000 2.408 129 E HA 0.228 4.577 4.350 -0.002 0.000 0.275 129 E C -1.077 175.590 176.600 0.111 0.000 0.935 129 E CA -0.694 55.755 56.400 0.081 0.000 0.775 129 E CB 1.662 31.416 29.700 0.090 0.000 1.277 129 E HN 0.480 nan 8.360 nan 0.000 0.455 130 D N 0.993 121.452 120.400 0.099 0.000 2.705 130 D HA -0.149 4.490 4.640 -0.002 0.000 0.240 130 D C -0.323 176.041 176.300 0.107 0.000 1.137 130 D CA 0.669 54.731 54.000 0.103 0.000 0.677 130 D CB -0.875 40.003 40.800 0.129 0.000 1.049 130 D HN 0.255 nan 8.370 nan 0.000 0.427 131 I N 0.367 121.005 120.570 0.114 0.000 2.352 131 I HA 0.519 4.687 4.170 -0.002 0.000 0.290 131 I C 0.924 177.069 176.117 0.046 0.000 1.036 131 I CA -0.473 60.897 61.300 0.117 0.000 1.336 131 I CB 0.769 38.893 38.000 0.208 0.000 1.407 131 I HN 0.190 nan 8.210 nan 0.000 0.497 132 A N 6.557 129.385 122.820 0.013 0.000 2.488 132 A HA 0.762 5.081 4.320 -0.002 0.000 0.298 132 A C -1.259 176.298 177.584 -0.045 0.000 1.044 132 A CA -0.483 51.532 52.037 -0.037 0.000 0.693 132 A CB 1.769 20.740 19.000 -0.048 0.000 1.272 132 A HN 0.336 nan 8.150 nan 0.000 0.402 133 V N 2.082 121.952 119.914 -0.074 0.000 2.588 133 V HA 0.369 4.488 4.120 -0.002 0.000 0.304 133 V C 0.357 176.419 176.094 -0.053 0.000 1.042 133 V CA -0.644 61.624 62.300 -0.054 0.000 0.877 133 V CB 1.708 33.489 31.823 -0.070 0.000 0.996 133 V HN 1.063 nan 8.190 nan 0.000 0.425 134 E N 3.365 123.545 120.200 -0.034 0.000 2.481 134 E HA -0.048 4.301 4.350 -0.002 0.000 0.263 134 E C 0.673 177.253 176.600 -0.033 0.000 0.992 134 E CA -0.163 56.216 56.400 -0.035 0.000 0.938 134 E CB 0.735 30.420 29.700 -0.025 0.000 0.933 134 E HN 0.533 nan 8.360 nan 0.000 0.453 135 K N 3.102 123.480 120.400 -0.037 0.000 2.044 135 K HA -0.150 4.169 4.320 -0.002 0.000 0.210 135 K C 1.771 178.356 176.600 -0.026 0.000 1.049 135 K CA 1.876 58.141 56.287 -0.036 0.000 0.927 135 K CB -0.513 31.967 32.500 -0.033 0.000 0.713 135 K HN 0.722 nan 8.250 nan 0.000 0.443 136 G N -0.366 108.424 108.800 -0.016 0.000 2.559 136 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.216 136 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.216 136 G C 1.049 175.954 174.900 0.008 0.000 1.126 136 G CA 0.340 45.436 45.100 -0.005 0.000 0.778 136 G HN 0.210 nan 8.290 nan 0.000 0.543 137 Q N -0.256 119.550 119.800 0.011 0.000 2.194 137 Q HA 0.174 4.512 4.340 -0.002 0.000 0.214 137 Q C 0.673 176.674 176.000 0.002 0.000 0.838 137 Q CA -0.016 55.809 55.803 0.036 0.000 0.972 137 Q CB 0.672 29.459 28.738 0.080 0.000 1.131 137 Q HN 0.577 nan 8.270 nan 0.000 0.498 138 Q N -0.419 119.365 119.800 -0.026 0.000 2.368 138 Q HA 0.354 4.693 4.340 -0.002 0.000 0.237 138 Q C 0.593 176.563 176.000 -0.050 0.000 0.987 138 Q CA 0.548 56.316 55.803 -0.057 0.000 0.896 138 Q CB 0.602 29.293 28.738 -0.079 0.000 1.241 138 Q HN 0.426 nan 8.270 nan 0.000 0.485 139 G N 1.048 109.813 108.800 -0.060 0.000 2.147 139 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.244 139 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.244 139 G C 0.146 175.027 174.900 -0.031 0.000 1.005 139 G CA 0.456 45.533 45.100 -0.038 0.000 0.713 139 G HN 0.583 nan 8.290 nan 0.000 0.515 140 K N -0.393 119.984 120.400 -0.038 0.000 2.592 140 K HA 0.276 4.595 4.320 -0.002 0.000 0.203 140 K C 1.110 177.676 176.600 -0.056 0.000 1.070 140 K CA -0.148 56.104 56.287 -0.058 0.000 1.062 140 K CB 0.559 33.003 32.500 -0.094 0.000 0.814 140 K HN 0.126 nan 8.250 nan 0.000 0.502 141 K N -0.301 120.092 120.400 -0.013 0.000 3.553 141 K HA -0.204 4.115 4.320 -0.002 0.000 0.303 141 K C 0.900 177.519 176.600 0.031 0.000 1.327 141 K CA 0.717 57.016 56.287 0.019 0.000 0.983 141 K CB -2.121 30.376 32.500 -0.004 0.000 1.275 141 K HN 0.249 nan 8.250 nan 0.000 0.453 142 L N -0.303 120.926 121.223 0.010 0.000 2.056 142 L HA -0.099 4.240 4.340 -0.002 0.000 0.207 142 L C 2.541 179.462 176.870 0.084 0.000 1.078 142 L CA 1.978 56.841 54.840 0.039 0.000 0.749 142 L CB -0.629 41.457 42.059 0.045 0.000 0.901 142 L HN 0.429 nan 8.230 nan 0.000 0.433 143 G N 0.523 109.368 108.800 0.074 0.000 2.418 143 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.217 143 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.217 143 G C 1.603 176.739 174.900 0.394 0.000 1.158 143 G CA 0.828 46.021 45.100 0.154 0.000 0.771 143 G HN 0.234 nan 8.290 nan 0.000 0.545 144 L N 0.584 122.014 121.223 0.345 0.000 2.012 144 L HA -0.015 4.323 4.340 -0.002 0.000 0.210 144 L C 2.788 179.726 176.870 0.113 0.000 1.073 144 L CA 1.738 56.677 54.840 0.164 0.000 0.748 144 L CB -0.351 41.766 42.059 0.097 0.000 0.891 144 L HN -0.004 nan 8.230 nan 0.000 0.431 145 R N 0.046 120.609 120.500 0.104 0.000 2.096 145 R HA -0.054 4.285 4.340 -0.002 0.000 0.235 145 R C 2.302 178.668 176.300 0.111 0.000 1.127 145 R CA 1.832 57.983 56.100 0.084 0.000 0.968 145 R CB -1.157 29.182 30.300 0.064 0.000 0.861 145 R HN 0.486 nan 8.270 nan 0.000 0.440 146 I N 0.588 121.242 120.570 0.140 0.000 2.163 146 I HA -0.274 3.895 4.170 -0.002 0.000 0.243 146 I C 2.047 178.264 176.117 0.167 0.000 1.085 146 I CA 1.103 62.499 61.300 0.160 0.000 1.347 146 I CB -0.297 37.805 38.000 0.170 0.000 1.044 146 I HN 0.000 nan 8.210 nan 0.000 0.408 147 I N 0.507 121.182 120.570 0.174 0.000 2.226 147 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 147 I C 2.578 178.798 176.117 0.171 0.000 1.100 147 I CA 1.692 63.090 61.300 0.163 0.000 1.374 147 I CB -1.324 36.732 38.000 0.093 0.000 1.057 147 I HN 0.397 nan 8.210 nan 0.000 0.413 148 Q N 0.480 120.362 119.800 0.135 0.000 2.096 148 Q HA -0.177 4.162 4.340 -0.002 0.000 0.204 148 Q C 2.425 178.505 176.000 0.134 0.000 0.982 148 Q CA 1.986 57.862 55.803 0.121 0.000 0.850 148 Q CB -0.230 28.554 28.738 0.077 0.000 0.901 148 Q HN 0.559 nan 8.270 nan 0.000 0.422 149 A N 0.787 123.681 122.820 0.123 0.000 1.902 149 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 149 A C 2.065 179.753 177.584 0.174 0.000 1.181 149 A CA 1.132 53.249 52.037 0.133 0.000 0.623 149 A CB -0.649 18.431 19.000 0.133 0.000 0.818 149 A HN 0.283 nan 8.150 nan 0.000 0.443 150 L N -0.769 120.547 121.223 0.155 0.000 2.093 150 L HA -0.168 4.170 4.340 -0.002 0.000 0.208 150 L C 2.317 179.237 176.870 0.083 0.000 1.085 150 L CA 1.404 56.312 54.840 0.113 0.000 0.755 150 L CB -0.603 41.532 42.059 0.127 0.000 0.904 150 L HN 0.293 nan 8.230 nan 0.000 0.435 151 D N -0.518 119.965 120.400 0.137 0.000 2.123 151 D HA -0.264 4.375 4.640 -0.002 0.000 0.196 151 D C 1.989 178.325 176.300 0.059 0.000 0.992 151 D CA 1.284 55.345 54.000 0.102 0.000 0.833 151 D CB -0.063 40.818 40.800 0.135 0.000 0.954 151 D HN 0.332 nan 8.370 nan 0.000 0.455 152 Y N 0.664 120.953 120.300 -0.020 0.000 2.145 152 Y HA -0.224 4.325 4.550 -0.001 0.000 0.286 152 Y C 2.221 178.066 175.900 -0.091 0.000 1.145 152 Y CA 1.429 59.506 58.100 -0.039 0.000 1.148 152 Y CB -0.364 38.093 38.460 -0.006 0.000 0.981 152 Y HN -0.163 nan 8.280 nan 0.000 0.507 153 V N 0.707 120.620 119.914 -0.001 0.000 2.255 153 V HA -0.385 3.734 4.120 -0.002 0.000 0.247 153 V C 2.715 178.586 176.094 -0.372 0.000 1.051 153 V CA 2.034 64.172 62.300 -0.270 0.000 1.018 153 V CB -1.692 29.876 31.823 -0.426 0.000 0.641 153 V HN 0.597 nan 8.190 nan 0.000 0.445 154 A N -0.604 122.053 122.820 -0.272 0.000 1.883 154 A HA -0.302 4.017 4.320 -0.002 0.000 0.217 154 A C 2.289 179.735 177.584 -0.230 0.000 1.186 154 A CA 2.186 54.074 52.037 -0.249 0.000 0.624 154 A CB -0.571 18.326 19.000 -0.172 0.000 0.822 154 A HN 0.637 nan 8.150 nan 0.000 0.444 155 E N -0.477 119.593 120.200 -0.218 0.000 2.072 155 E HA -0.204 4.145 4.350 -0.002 0.000 0.191 155 E C 2.082 178.538 176.600 -0.240 0.000 0.985 155 E CA 1.368 57.645 56.400 -0.204 0.000 0.801 155 E CB -0.105 29.487 29.700 -0.180 0.000 0.750 155 E HN 0.602 nan 8.360 nan 0.000 0.452 156 K N 0.197 120.385 120.400 -0.353 0.000 2.097 156 K HA -0.112 4.207 4.320 -0.002 0.000 0.206 156 K C 1.967 178.432 176.600 -0.225 0.000 1.049 156 K CA 1.384 57.462 56.287 -0.350 0.000 0.933 156 K CB 0.107 32.286 32.500 -0.535 0.000 0.717 156 K HN 0.203 nan 8.250 nan 0.000 0.442 157 V N -3.560 116.218 119.914 -0.227 0.000 3.623 157 V HA 0.305 4.424 4.120 -0.002 0.000 0.271 157 V C 0.832 176.862 176.094 -0.107 0.000 1.248 157 V CA 0.721 62.928 62.300 -0.154 0.000 1.156 157 V CB 0.111 31.829 31.823 -0.174 0.000 0.870 157 V HN 0.389 nan 8.190 nan 0.000 0.453 158 G N -0.966 107.766 108.800 -0.115 0.000 2.154 158 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.186 158 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.186 158 G C 0.095 174.963 174.900 -0.053 0.000 1.000 158 G CA -0.214 44.845 45.100 -0.069 0.000 0.664 158 G HN 0.626 nan 8.290 nan 0.000 0.513 159 C N 0.794 120.032 119.300 -0.103 0.000 2.676 159 C HA 0.417 4.876 4.460 -0.002 0.000 0.416 159 C C 1.934 176.870 174.990 -0.091 0.000 1.299 159 C CA 0.647 59.584 59.018 -0.135 0.000 2.048 159 C CB -0.670 26.935 27.740 -0.225 0.000 2.713 159 C HN 0.619 nan 8.230 nan 0.000 0.624 160 Y N 0.975 121.192 120.300 -0.139 0.000 2.517 160 Y HA 0.236 4.785 4.550 -0.002 0.000 0.281 160 Y C 0.642 176.449 175.900 -0.154 0.000 1.125 160 Y CA 0.200 58.218 58.100 -0.136 0.000 1.283 160 Y CB -0.338 38.035 38.460 -0.145 0.000 1.042 160 Y HN 0.718 nan 8.280 nan 0.000 0.547 161 K N -1.099 118.985 120.400 -0.527 0.000 2.607 161 K HA 0.580 4.899 4.320 -0.002 0.000 0.287 161 K C -1.559 174.794 176.600 -0.412 0.000 0.996 161 K CA -0.823 55.214 56.287 -0.416 0.000 0.876 161 K CB 1.523 33.770 32.500 -0.423 0.000 1.496 161 K HN -0.145 nan 8.250 nan 0.000 0.415 162 T N 1.823 116.216 114.554 -0.269 0.000 2.824 162 T HA 0.579 4.927 4.350 -0.002 0.000 0.282 162 T C -0.366 174.320 174.700 -0.022 0.000 0.993 162 T CA -0.809 61.197 62.100 -0.157 0.000 0.967 162 T CB 0.576 69.450 68.868 0.010 0.000 0.960 162 T HN 0.593 nan 8.240 nan 0.000 0.441 163 I N 1.410 121.920 120.570 -0.099 0.000 2.957 163 I HA 0.951 5.119 4.170 -0.002 0.000 0.310 163 I C -1.503 174.602 176.117 -0.019 0.000 1.063 163 I CA -1.585 59.712 61.300 -0.006 0.000 1.033 163 I CB 1.992 39.935 38.000 -0.095 0.000 1.230 163 I HN 0.616 nan 8.210 nan 0.000 0.447 164 L N 0.015 121.200 121.223 -0.063 0.000 2.720 164 L HA 0.703 5.041 4.340 -0.002 0.000 0.261 164 L C -1.810 174.953 176.870 -0.179 0.000 1.046 164 L CA -0.618 54.123 54.840 -0.164 0.000 0.886 164 L CB 1.723 43.549 42.059 -0.389 0.000 1.493 164 L HN 0.483 nan 8.230 nan 0.000 0.407 165 D N 0.602 120.897 120.400 -0.175 0.000 2.248 165 D HA 0.699 5.338 4.640 -0.002 0.000 0.246 165 D C -0.726 175.449 176.300 -0.208 0.000 1.027 165 D CA -0.045 53.870 54.000 -0.143 0.000 0.853 165 D CB 2.227 42.991 40.800 -0.059 0.000 1.243 165 D HN 1.017 nan 8.370 nan 0.000 0.462 166 C N -0.296 118.909 119.300 -0.159 0.000 3.259 166 C HA 0.849 5.308 4.460 -0.002 0.000 0.328 166 C C 0.283 175.287 174.990 0.023 0.000 1.425 166 C CA -0.785 58.189 59.018 -0.075 0.000 1.465 166 C CB 1.016 28.697 27.740 -0.098 0.000 1.890 166 C HN 0.596 nan 8.230 nan 0.000 0.450 167 S N 0.153 115.901 115.700 0.080 0.000 2.713 167 S HA 0.425 4.894 4.470 -0.002 0.000 0.283 167 S C 0.649 175.299 174.600 0.082 0.000 1.161 167 S CA -0.249 57.993 58.200 0.070 0.000 0.999 167 S CB 0.808 64.049 63.200 0.067 0.000 1.039 167 S HN 0.836 nan 8.310 nan 0.000 0.548 168 E N 0.845 121.083 120.200 0.062 0.000 2.118 168 E HA -0.152 4.197 4.350 -0.002 0.000 0.195 168 E C 2.202 178.846 176.600 0.072 0.000 0.992 168 E CA 1.502 57.940 56.400 0.062 0.000 0.804 168 E CB -0.714 29.013 29.700 0.045 0.000 0.741 168 E HN 0.804 nan 8.360 nan 0.000 0.458 169 A N 1.393 124.253 122.820 0.066 0.000 2.015 169 A HA -0.110 4.209 4.320 -0.002 0.000 0.219 169 A C 1.712 179.345 177.584 0.082 0.000 1.163 169 A CA 1.019 53.092 52.037 0.060 0.000 0.646 169 A CB -0.075 18.949 19.000 0.041 0.000 0.806 169 A HN 0.090 nan 8.150 nan 0.000 0.448 170 N N -0.908 117.868 118.700 0.127 0.000 2.205 170 N HA 0.013 4.752 4.740 -0.002 0.000 0.201 170 N C 1.286 176.968 175.510 0.288 0.000 1.128 170 N CA 0.387 53.552 53.050 0.191 0.000 0.867 170 N CB 0.207 38.845 38.487 0.252 0.000 0.996 170 N HN 0.724 nan 8.380 nan 0.000 0.503 171 E N 1.031 121.366 120.200 0.225 0.000 2.118 171 E HA -0.138 4.211 4.350 -0.002 0.000 0.195 171 E C 1.762 178.482 176.600 0.199 0.000 0.992 171 E CA 1.281 57.821 56.400 0.234 0.000 0.804 171 E CB -0.062 29.722 29.700 0.140 0.000 0.741 171 E HN 0.309 nan 8.360 nan 0.000 0.458 172 G N 0.370 109.255 108.800 0.142 0.000 2.432 172 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.219 172 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.219 172 G C 1.334 176.284 174.900 0.083 0.000 1.135 172 G CA 0.613 45.772 45.100 0.098 0.000 0.767 172 G HN 0.422 nan 8.290 nan 0.000 0.550 173 F N 0.325 120.232 119.950 -0.071 0.000 2.102 173 F HA -0.079 4.446 4.527 -0.004 0.000 0.298 173 F C 2.480 178.123 175.800 -0.261 0.000 1.105 173 F CA 1.371 59.242 58.000 -0.215 0.000 1.239 173 F CB -0.082 38.692 39.000 -0.377 0.000 0.991 173 F HN 0.182 nan 8.300 nan 0.000 0.474 174 Y N 0.605 120.767 120.300 -0.229 0.000 2.224 174 Y HA -0.199 4.351 4.550 -0.000 0.000 0.289 174 Y C 2.343 178.170 175.900 -0.122 0.000 1.146 174 Y CA 1.581 59.489 58.100 -0.319 0.000 1.182 174 Y CB -0.484 37.882 38.460 -0.157 0.000 0.983 174 Y HN 0.096 nan 8.280 nan 0.000 0.524 175 I N -0.016 120.592 120.570 0.064 0.000 2.226 175 I HA -0.303 3.865 4.170 -0.002 0.000 0.245 175 I C 2.096 178.207 176.117 -0.009 0.000 1.100 175 I CA 1.317 62.652 61.300 0.058 0.000 1.374 175 I CB -0.326 37.709 38.000 0.059 0.000 1.057 175 I HN 0.132 nan 8.210 nan 0.000 0.413 176 K N 0.193 120.541 120.400 -0.086 0.000 2.283 176 K HA -0.076 4.243 4.320 -0.002 0.000 0.202 176 K C 1.848 178.364 176.600 -0.140 0.000 1.048 176 K CA 0.997 57.224 56.287 -0.099 0.000 0.948 176 K CB -0.347 32.103 32.500 -0.084 0.000 0.742 176 K HN 0.413 nan 8.250 nan 0.000 0.458 177 C N 0.175 119.343 119.300 -0.220 0.000 2.626 177 C HA 0.183 4.642 4.460 -0.002 0.000 0.266 177 C C 1.454 176.501 174.990 0.095 0.000 1.317 177 C CA 0.325 59.269 59.018 -0.123 0.000 1.716 177 C CB -0.876 26.699 27.740 -0.275 0.000 1.819 177 C HN 0.709 nan 8.230 nan 0.000 0.578 178 G N -0.053 108.791 108.800 0.074 0.000 2.131 178 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.223 178 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.223 178 G C -0.114 174.766 174.900 -0.034 0.000 0.990 178 G CA -0.443 44.667 45.100 0.017 0.000 0.671 178 G HN 0.459 nan 8.290 nan 0.000 0.521 179 F N 0.535 120.470 119.950 -0.025 0.000 2.377 179 F HA 0.692 5.217 4.527 -0.004 0.000 0.328 179 F C 0.931 176.731 175.800 -0.001 0.000 1.094 179 F CA -0.215 57.782 58.000 -0.006 0.000 1.093 179 F CB 1.300 40.315 39.000 0.025 0.000 1.214 179 F HN -0.114 nan 8.300 nan 0.000 0.518 180 K N 1.113 121.587 120.400 0.123 0.000 2.426 180 K HA 0.361 4.680 4.320 -0.002 0.000 0.251 180 K C -0.744 175.906 176.600 0.084 0.000 0.941 180 K CA -1.167 55.167 56.287 0.077 0.000 0.808 180 K CB 2.188 34.699 32.500 0.019 0.000 1.265 180 K HN 0.482 nan 8.250 nan 0.000 0.432 181 R N 0.967 121.508 120.500 0.068 0.000 2.538 181 R HA 0.029 4.367 4.340 -0.002 0.000 0.282 181 R C -0.076 176.249 176.300 0.041 0.000 1.009 181 R CA 0.567 56.700 56.100 0.055 0.000 1.063 181 R CB 0.541 30.869 30.300 0.046 0.000 0.945 181 R HN 0.892 nan 8.270 nan 0.000 0.414 182 A N 2.835 125.678 122.820 0.038 0.000 2.427 182 A HA 0.363 4.682 4.320 -0.002 0.000 0.225 182 A C 0.433 178.034 177.584 0.029 0.000 1.257 182 A CA 0.604 52.659 52.037 0.031 0.000 0.985 182 A CB 0.895 19.913 19.000 0.030 0.000 1.136 182 A HN 0.875 nan 8.150 nan 0.000 0.538 183 G N -1.105 107.711 108.800 0.027 0.000 2.344 183 G HA2 0.411 4.370 3.960 -0.002 0.000 0.282 183 G HA3 0.411 4.370 3.960 -0.002 0.000 0.282 183 G C -1.848 173.065 174.900 0.022 0.000 1.281 183 G CA -0.660 44.455 45.100 0.025 0.000 0.877 183 G HN 0.416 nan 8.290 nan 0.000 0.494 184 L N 0.577 121.813 121.223 0.022 0.000 2.362 184 L HA 0.600 4.939 4.340 -0.002 0.000 0.271 184 L C 0.023 176.904 176.870 0.018 0.000 1.002 184 L CA -0.767 54.085 54.840 0.020 0.000 0.818 184 L CB 2.225 44.296 42.059 0.021 0.000 1.298 184 L HN 0.709 nan 8.230 nan 0.000 0.420 185 E N 3.469 123.679 120.200 0.016 0.000 2.200 185 E HA 0.359 4.707 4.350 -0.002 0.000 0.283 185 E C -1.200 175.411 176.600 0.020 0.000 1.015 185 E CA -0.675 55.733 56.400 0.014 0.000 0.819 185 E CB 0.929 30.634 29.700 0.008 0.000 1.081 185 E HN 0.360 nan 8.360 nan 0.000 0.397 186 M N 2.453 122.062 119.600 0.016 0.000 2.508 186 M HA 0.621 5.100 4.480 -0.002 0.000 0.327 186 M C -0.594 175.711 176.300 0.008 0.000 1.160 186 M CA -0.817 54.494 55.300 0.019 0.000 0.980 186 M CB 1.382 33.991 32.600 0.016 0.000 1.693 186 M HN 0.574 nan 8.290 nan 0.000 0.452 187 A N 1.189 124.023 122.820 0.023 0.000 2.539 187 A HA 0.703 5.022 4.320 -0.002 0.000 0.296 187 A C -1.656 175.957 177.584 0.049 0.000 1.073 187 A CA -0.618 51.411 52.037 -0.014 0.000 0.700 187 A CB 1.616 20.604 19.000 -0.019 0.000 1.296 187 A HN 0.975 nan 8.150 nan 0.000 0.405 188 H N 1.166 120.115 119.070 -0.202 0.000 2.906 188 H HA 0.505 5.060 4.556 -0.002 0.000 0.324 188 H C -1.767 173.266 175.328 -0.492 0.000 0.973 188 H CA -0.322 55.592 56.048 -0.223 0.000 1.321 188 H CB 0.710 30.354 29.762 -0.196 0.000 1.535 188 H HN 0.658 nan 8.280 nan 0.000 0.518 189 Y N 3.614 123.694 120.300 -0.366 0.000 2.299 189 Y HA 0.134 4.682 4.550 -0.002 0.000 0.326 189 Y C -0.155 175.354 175.900 -0.652 0.000 1.164 189 Y CA -0.153 57.655 58.100 -0.486 0.000 1.234 189 Y CB 0.811 39.161 38.460 -0.184 0.000 1.219 189 Y HN 0.548 nan 8.280 nan 0.000 0.497 190 Y N 0.000 120.249 120.300 -0.085 0.000 2.660 190 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 190 Y CA 0.000 58.029 58.100 -0.119 0.000 1.940 190 Y CB 0.000 38.379 38.460 -0.135 0.000 1.050 190 Y HN 0.000 nan 8.280 nan 0.000 0.758