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 3bd2_1_A DATA FIRST_RESID 14 DATA SEQUENCE GKPLVVVYGD YKCPYCKELD EKVMPKLRKN YIDNHKVEYQ FVNLAFLGKD DATA SEQUENCE SIVGSRASHA VLMYAPKSFL DFQKQLFAAQ QDQNKEWLTK ELLDKHIKQL DATA SEQUENCE HLDKETENKI IKDYKTKDSK SWKAAEKDKK IAKDNHIKTT PTAFINGEKV DATA SEQUENCE EDPYDYESYE KLLK 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 14 G C 0.000 174.931 174.900 0.052 0.000 0.946 14 G CA 0.000 45.124 45.100 0.039 0.000 0.502 15 K N 0.863 121.300 120.400 0.062 0.000 2.350 15 K HA 0.396 4.721 4.320 0.009 0.000 0.279 15 K C -2.595 174.055 176.600 0.084 0.000 1.027 15 K CA -0.981 55.356 56.287 0.083 0.000 0.969 15 K CB 0.941 33.499 32.500 0.098 0.000 0.954 15 K HN 0.076 nan 8.250 nan 0.000 0.474 16 P HA -0.065 nan 4.420 nan 0.000 0.264 16 P C -0.890 176.468 177.300 0.098 0.000 1.183 16 P CA -0.183 62.969 63.100 0.086 0.000 0.763 16 P CB 0.346 32.097 31.700 0.084 0.000 0.807 17 L N 4.886 126.161 121.223 0.087 0.000 2.276 17 L HA 0.362 4.707 4.340 0.009 0.000 0.286 17 L C -0.950 175.990 176.870 0.116 0.000 1.024 17 L CA -0.489 54.407 54.840 0.092 0.000 0.826 17 L CB 1.004 43.099 42.059 0.061 0.000 1.211 17 L HN 0.026 nan 8.230 nan 0.000 0.422 18 V N 6.081 126.091 119.914 0.159 0.000 2.370 18 V HA 0.456 4.581 4.120 0.009 0.000 0.279 18 V C -0.164 176.039 176.094 0.183 0.000 1.029 18 V CA -0.528 61.901 62.300 0.214 0.000 0.870 18 V CB 1.496 33.500 31.823 0.301 0.000 0.984 18 V HN 0.522 nan 8.190 nan 0.000 0.451 19 V N 5.731 125.737 119.914 0.153 0.000 2.495 19 V HA 0.526 4.651 4.120 0.009 0.000 0.298 19 V C -0.292 175.832 176.094 0.050 0.000 1.031 19 V CA -0.601 61.698 62.300 -0.002 0.000 0.871 19 V CB 2.119 33.885 31.823 -0.094 0.000 0.988 19 V HN 0.582 nan 8.190 nan 0.000 0.432 20 V N 5.126 125.019 119.914 -0.035 0.000 2.448 20 V HA 0.477 4.602 4.120 0.009 0.000 0.295 20 V C -1.107 174.872 176.094 -0.190 0.000 1.025 20 V CA -0.734 61.626 62.300 0.100 0.000 0.859 20 V CB 1.653 33.728 31.823 0.420 0.000 0.988 20 V HN 0.741 nan 8.190 nan 0.000 0.431 21 Y N 3.031 123.337 120.300 0.010 0.000 2.320 21 Y HA 0.802 5.357 4.550 0.009 0.000 0.334 21 Y C 0.832 176.681 175.900 -0.086 0.000 1.055 21 Y CA 0.435 58.461 58.100 -0.123 0.000 1.143 21 Y CB 2.037 40.489 38.460 -0.013 0.000 1.193 21 Y HN 0.826 nan 8.280 nan 0.000 0.477 22 G N 1.290 110.034 108.800 -0.094 0.000 2.500 22 G HA2 0.387 4.353 3.960 0.009 0.000 0.299 22 G HA3 0.387 4.353 3.960 0.009 0.000 0.299 22 G C -2.178 172.849 174.900 0.211 0.000 1.242 22 G CA -0.598 44.610 45.100 0.180 0.000 0.859 22 G HN 0.409 nan 8.290 nan 0.000 0.481 23 D N -1.843 118.803 120.400 0.411 0.000 2.886 23 D HA 0.254 4.899 4.640 0.009 0.000 0.216 23 D C -0.352 176.114 176.300 0.276 0.000 1.256 23 D CA -0.555 53.605 54.000 0.267 0.000 0.844 23 D CB 1.619 42.538 40.800 0.199 0.000 1.669 23 D HN 0.199 nan 8.370 nan 0.000 0.513 24 Y N 1.759 122.149 120.300 0.149 0.000 2.483 24 Y HA -0.008 4.547 4.550 0.008 0.000 0.291 24 Y C 2.036 178.049 175.900 0.188 0.000 1.143 24 Y CA 1.022 59.035 58.100 -0.145 0.000 1.289 24 Y CB 0.161 38.392 38.460 -0.382 0.000 0.983 24 Y HN 0.257 nan 8.280 nan 0.000 0.556 25 K N -0.990 119.589 120.400 0.299 0.000 2.379 25 K HA 0.087 4.412 4.320 0.009 0.000 0.194 25 K C 0.580 177.339 176.600 0.265 0.000 1.031 25 K CA 0.218 56.714 56.287 0.349 0.000 1.037 25 K CB 0.081 32.657 32.500 0.127 0.000 0.824 25 K HN 0.195 nan 8.250 nan 0.000 0.516 26 C N 3.350 122.809 119.300 0.264 0.000 2.624 26 C HA 0.198 4.663 4.460 0.009 0.000 0.397 26 C C -1.365 173.788 174.990 0.271 0.000 1.331 26 C CA -1.958 57.202 59.018 0.238 0.000 1.716 26 C CB 0.390 28.327 27.740 0.330 0.000 2.452 26 C HN 0.194 nan 8.230 nan 0.000 0.586 27 P HA -0.145 nan 4.420 nan 0.000 0.215 27 P C 1.036 178.484 177.300 0.248 0.000 1.157 27 P CA 1.791 64.964 63.100 0.121 0.000 0.874 27 P CB -0.156 31.523 31.700 -0.035 0.000 0.790 28 Y N -1.060 119.338 120.300 0.163 0.000 2.293 28 Y HA -0.140 4.416 4.550 0.011 0.000 0.291 28 Y C 2.517 178.551 175.900 0.224 0.000 1.137 28 Y CA -0.379 57.844 58.100 0.205 0.000 1.202 28 Y CB -1.742 36.880 38.460 0.271 0.000 0.990 28 Y HN 0.040 nan 8.280 nan 0.000 0.537 29 C N -0.182 119.323 119.300 0.342 0.000 2.432 29 C HA -0.139 4.326 4.460 0.009 0.000 0.280 29 C C 2.742 177.542 174.990 -0.317 0.000 1.353 29 C CA 0.953 60.067 59.018 0.160 0.000 1.766 29 C CB -0.925 27.044 27.740 0.382 0.000 1.924 29 C HN 0.490 nan 8.230 nan 0.000 0.509 30 K N 1.304 121.592 120.400 -0.186 0.000 2.062 30 K HA -0.131 4.194 4.320 0.009 0.000 0.205 30 K C 1.889 178.364 176.600 -0.208 0.000 1.051 30 K CA 1.300 57.366 56.287 -0.369 0.000 0.941 30 K CB -0.145 32.393 32.500 0.064 0.000 0.719 30 K HN 0.504 nan 8.250 nan 0.000 0.440 31 E N 0.885 121.089 120.200 0.006 0.000 2.077 31 E HA -0.207 4.148 4.350 0.009 0.000 0.193 31 E C 2.070 178.718 176.600 0.080 0.000 0.989 31 E CA 1.203 57.637 56.400 0.057 0.000 0.800 31 E CB -0.110 29.647 29.700 0.096 0.000 0.746 31 E HN 0.318 nan 8.360 nan 0.000 0.452 32 L N 1.077 122.371 121.223 0.118 0.000 2.012 32 L HA -0.255 4.090 4.340 0.009 0.000 0.210 32 L C 2.150 178.963 176.870 -0.094 0.000 1.073 32 L CA 2.015 56.880 54.840 0.043 0.000 0.748 32 L CB -0.187 41.842 42.059 -0.050 0.000 0.891 32 L HN 0.084 nan 8.230 nan 0.000 0.431 33 D N -0.600 119.642 120.400 -0.263 0.000 2.116 33 D HA -0.268 4.378 4.640 0.009 0.000 0.193 33 D C 2.003 178.204 176.300 -0.165 0.000 0.998 33 D CA 1.914 55.746 54.000 -0.279 0.000 0.836 33 D CB 0.049 40.538 40.800 -0.518 0.000 0.951 33 D HN 0.500 nan 8.370 nan 0.000 0.449 34 E N -0.254 119.865 120.200 -0.135 0.000 2.072 34 E HA -0.148 4.207 4.350 0.009 0.000 0.191 34 E C 2.104 178.666 176.600 -0.062 0.000 0.985 34 E CA 0.863 57.215 56.400 -0.080 0.000 0.801 34 E CB 0.030 29.697 29.700 -0.056 0.000 0.750 34 E HN 0.307 nan 8.360 nan 0.000 0.452 35 K N 0.122 120.501 120.400 -0.034 0.000 2.211 35 K HA 0.023 4.349 4.320 0.009 0.000 0.201 35 K C 1.907 178.494 176.600 -0.021 0.000 1.052 35 K CA 0.591 56.875 56.287 -0.005 0.000 0.973 35 K CB 0.531 33.066 32.500 0.059 0.000 0.766 35 K HN -0.038 nan 8.250 nan 0.000 0.466 36 V N 0.496 120.374 119.914 -0.061 0.000 2.806 36 V HA -0.060 4.065 4.120 0.009 0.000 0.239 36 V C 1.976 177.944 176.094 -0.209 0.000 1.113 36 V CA 0.595 62.820 62.300 -0.125 0.000 1.137 36 V CB -0.072 31.623 31.823 -0.213 0.000 0.865 36 V HN 0.188 nan 8.190 nan 0.000 0.482 37 M N 0.106 119.580 119.600 -0.210 0.000 2.144 37 M HA -0.107 4.379 4.480 0.009 0.000 0.260 37 M C -0.049 176.123 176.300 -0.213 0.000 1.067 37 M CA 2.054 57.213 55.300 -0.235 0.000 1.095 37 M CB -2.470 29.999 32.600 -0.219 0.000 1.365 37 M HN 0.249 nan 8.290 nan 0.000 0.406 38 P HA -0.166 nan 4.420 nan 0.000 0.214 38 P C 1.465 178.624 177.300 -0.236 0.000 1.163 38 P CA 1.500 64.493 63.100 -0.179 0.000 0.889 38 P CB -0.106 31.503 31.700 -0.152 0.000 0.790 39 K N -1.230 118.956 120.400 -0.358 0.000 2.103 39 K HA -0.060 4.265 4.320 0.009 0.000 0.204 39 K C 2.009 178.323 176.600 -0.477 0.000 1.052 39 K CA 0.763 56.692 56.287 -0.597 0.000 0.945 39 K CB -0.795 30.983 32.500 -1.203 0.000 0.722 39 K HN 0.022 nan 8.250 nan 0.000 0.443 40 L N 1.755 122.806 121.223 -0.286 0.000 2.046 40 L HA -0.139 4.206 4.340 0.009 0.000 0.208 40 L C 2.419 179.286 176.870 -0.005 0.000 1.077 40 L CA 1.572 56.421 54.840 0.014 0.000 0.747 40 L CB -0.333 41.645 42.059 -0.134 0.000 0.896 40 L HN 0.044 nan 8.230 nan 0.000 0.432 41 R N -0.345 120.082 120.500 -0.122 0.000 2.073 41 R HA -0.221 4.124 4.340 0.009 0.000 0.234 41 R C 2.457 178.708 176.300 -0.081 0.000 1.134 41 R CA 1.947 57.983 56.100 -0.107 0.000 0.952 41 R CB -0.289 29.930 30.300 -0.135 0.000 0.850 41 R HN 0.370 nan 8.270 nan 0.000 0.433 42 K N -0.017 120.319 120.400 -0.107 0.000 2.057 42 K HA -0.105 4.221 4.320 0.009 0.000 0.206 42 K C 1.287 177.826 176.600 -0.101 0.000 1.050 42 K CA 1.999 58.223 56.287 -0.105 0.000 0.935 42 K CB 0.004 32.431 32.500 -0.123 0.000 0.715 42 K HN 0.329 nan 8.250 nan 0.000 0.439 43 N N -1.691 116.965 118.700 -0.074 0.000 2.415 43 N HA -0.011 4.735 4.740 0.009 0.000 0.176 43 N C 0.543 175.867 175.510 -0.311 0.000 1.042 43 N CA 0.616 53.588 53.050 -0.131 0.000 0.902 43 N CB 0.339 38.839 38.487 0.021 0.000 0.986 43 N HN 0.158 nan 8.380 nan 0.000 0.447 44 Y N -0.952 119.361 120.300 0.022 0.000 2.550 44 Y HA 0.362 4.915 4.550 0.006 0.000 0.275 44 Y C 1.460 177.369 175.900 0.014 0.000 1.148 44 Y CA -0.356 57.767 58.100 0.038 0.000 1.200 44 Y CB 0.514 39.024 38.460 0.084 0.000 1.299 44 Y HN -0.086 nan 8.280 nan 0.000 0.509 45 I N -0.084 120.561 120.570 0.125 0.000 2.385 45 I HA -0.135 4.040 4.170 0.009 0.000 0.244 45 I C 1.331 177.412 176.117 -0.060 0.000 1.089 45 I CA 1.152 62.494 61.300 0.070 0.000 1.410 45 I CB -0.103 37.917 38.000 0.034 0.000 1.117 45 I HN 0.027 nan 8.210 nan 0.000 0.429 46 D N 1.327 121.653 120.400 -0.123 0.000 2.264 46 D HA -0.119 4.526 4.640 0.009 0.000 0.208 46 D C 1.245 177.244 176.300 -0.502 0.000 0.966 46 D CA 0.882 54.732 54.000 -0.250 0.000 0.864 46 D CB -0.416 40.302 40.800 -0.137 0.000 0.933 46 D HN 0.449 nan 8.370 nan 0.000 0.499 47 N N 0.076 118.577 118.700 -0.331 0.000 2.276 47 N HA -0.108 4.637 4.740 0.009 0.000 0.212 47 N C -0.294 175.113 175.510 -0.171 0.000 1.127 47 N CA -0.079 52.811 53.050 -0.267 0.000 0.834 47 N CB -0.616 37.790 38.487 -0.136 0.000 1.014 47 N HN 0.070 nan 8.380 nan 0.000 0.491 48 H N -0.599 118.505 119.070 0.057 0.000 2.741 48 H HA -0.131 4.431 4.556 0.011 0.000 0.305 48 H C 0.183 175.562 175.328 0.085 0.000 1.169 48 H CA 1.024 57.117 56.048 0.074 0.000 1.144 48 H CB -1.667 28.130 29.762 0.057 0.000 1.397 48 H HN 0.503 nan 8.280 nan 0.000 0.409 49 K N 0.063 120.562 120.400 0.164 0.000 2.323 49 K HA 0.207 4.532 4.320 0.009 0.000 0.197 49 K C 1.180 177.916 176.600 0.227 0.000 1.043 49 K CA 1.014 57.410 56.287 0.181 0.000 0.997 49 K CB 0.990 33.584 32.500 0.157 0.000 0.807 49 K HN 0.241 nan 8.250 nan 0.000 0.497 50 V N -2.340 117.717 119.914 0.238 0.000 3.130 50 V HA 0.429 4.555 4.120 0.009 0.000 0.310 50 V C -1.290 174.930 176.094 0.209 0.000 1.158 50 V CA -1.163 61.265 62.300 0.213 0.000 1.029 50 V CB 2.189 34.142 31.823 0.217 0.000 1.057 50 V HN -0.051 nan 8.190 nan 0.000 0.436 51 E N 0.875 121.185 120.200 0.184 0.000 2.231 51 E HA 0.485 4.841 4.350 0.009 0.000 0.277 51 E C -2.045 174.698 176.600 0.239 0.000 0.999 51 E CA -0.725 55.784 56.400 0.182 0.000 0.827 51 E CB 1.701 31.471 29.700 0.115 0.000 1.101 51 E HN 0.784 nan 8.360 nan 0.000 0.393 52 Y N 3.026 123.399 120.300 0.122 0.000 2.376 52 Y HA 0.298 4.855 4.550 0.011 0.000 0.340 52 Y C -1.244 174.738 175.900 0.135 0.000 0.965 52 Y CA -0.669 57.514 58.100 0.139 0.000 1.078 52 Y CB 1.423 39.984 38.460 0.168 0.000 1.193 52 Y HN 0.470 nan 8.280 nan 0.000 0.452 53 Q N 6.741 126.199 119.800 -0.569 0.000 2.285 53 Q HA 0.390 4.736 4.340 0.009 0.000 0.269 53 Q C -2.304 173.332 176.000 -0.607 0.000 1.030 53 Q CA -0.823 54.677 55.803 -0.504 0.000 0.788 53 Q CB 1.648 30.244 28.738 -0.237 0.000 1.266 53 Q HN 0.733 nan 8.270 nan 0.000 0.438 54 F N 4.541 124.149 119.950 -0.569 0.000 2.411 54 F HA 0.532 5.064 4.527 0.009 0.000 0.352 54 F C -1.412 174.279 175.800 -0.182 0.000 1.123 54 F CA -0.627 57.193 58.000 -0.300 0.000 1.044 54 F CB 1.290 40.279 39.000 -0.019 0.000 1.135 54 F HN 0.312 nan 8.300 nan 0.000 0.461 55 V N 6.478 125.917 119.914 -0.792 0.000 2.334 55 V HA 0.244 4.369 4.120 0.009 0.000 0.281 55 V C -0.263 175.443 176.094 -0.648 0.000 1.016 55 V CA -0.891 61.085 62.300 -0.541 0.000 0.832 55 V CB 1.053 32.586 31.823 -0.483 0.000 0.999 55 V HN 0.697 nan 8.190 nan 0.000 0.439 56 N N 4.085 122.544 118.700 -0.403 0.000 2.406 56 N HA 0.219 4.964 4.740 0.009 0.000 0.251 56 N C 0.568 176.076 175.510 -0.002 0.000 1.069 56 N CA -0.357 52.555 53.050 -0.230 0.000 0.947 56 N CB 1.614 40.111 38.487 0.017 0.000 1.111 56 N HN 0.487 nan 8.380 nan 0.000 0.497 57 L N 3.674 124.948 121.223 0.085 0.000 2.362 57 L HA 0.086 4.431 4.340 0.009 0.000 0.219 57 L C 1.329 178.341 176.870 0.238 0.000 1.134 57 L CA 0.728 55.670 54.840 0.170 0.000 0.807 57 L CB -0.876 41.288 42.059 0.175 0.000 0.927 57 L HN 0.746 nan 8.230 nan 0.000 0.447 58 A N -0.116 122.831 122.820 0.211 0.000 2.415 58 A HA -0.259 4.066 4.320 0.009 0.000 0.292 58 A C 0.925 178.590 177.584 0.135 0.000 1.452 58 A CA 1.284 53.384 52.037 0.105 0.000 0.750 58 A CB -2.284 16.745 19.000 0.048 0.000 1.099 58 A HN 0.624 nan 8.150 nan 0.000 0.391 59 F N -2.733 117.224 119.950 0.012 0.000 2.706 59 F HA 0.570 5.102 4.527 0.008 0.000 0.313 59 F C 0.452 176.263 175.800 0.019 0.000 1.096 59 F CA -0.397 57.610 58.000 0.012 0.000 1.219 59 F CB 0.356 39.366 39.000 0.016 0.000 1.051 59 F HN 0.098 nan 8.300 nan 0.000 0.568 60 L N 2.482 123.317 121.223 -0.648 0.000 3.084 60 L HA 0.683 5.028 4.340 0.009 0.000 0.238 60 L C 0.307 177.046 176.870 -0.219 0.000 1.327 60 L CA -0.048 54.491 54.840 -0.501 0.000 1.094 60 L CB 0.081 41.774 42.059 -0.611 0.000 1.477 60 L HN 0.496 nan 8.230 nan 0.000 0.514 61 G N 0.450 109.170 108.800 -0.133 0.000 2.525 61 G HA2 -0.147 3.818 3.960 0.009 0.000 0.685 61 G HA3 -0.147 3.818 3.960 0.009 0.000 0.685 61 G C 0.225 175.074 174.900 -0.085 0.000 1.285 61 G CA -0.320 44.727 45.100 -0.088 0.000 0.849 61 G HN 0.400 nan 8.290 nan 0.000 0.653 62 K N -0.596 119.768 120.400 -0.061 0.000 2.442 62 K HA -0.028 4.297 4.320 0.009 0.000 0.198 62 K C 1.359 177.906 176.600 -0.088 0.000 1.042 62 K CA 1.784 58.036 56.287 -0.058 0.000 0.958 62 K CB 0.054 32.535 32.500 -0.032 0.000 0.766 62 K HN 0.543 nan 8.250 nan 0.000 0.474 63 D N 0.752 121.078 120.400 -0.124 0.000 2.333 63 D HA -0.031 4.615 4.640 0.009 0.000 0.208 63 D C 1.350 177.520 176.300 -0.216 0.000 0.984 63 D CA 0.254 54.150 54.000 -0.173 0.000 0.873 63 D CB 0.042 40.705 40.800 -0.229 0.000 0.935 63 D HN 0.076 nan 8.370 nan 0.000 0.521 64 S N 0.582 116.167 115.700 -0.191 0.000 2.359 64 S HA -0.141 4.335 4.470 0.009 0.000 0.224 64 S C 1.827 176.370 174.600 -0.096 0.000 1.035 64 S CA 0.695 58.799 58.200 -0.159 0.000 1.018 64 S CB -0.304 62.818 63.200 -0.130 0.000 0.876 64 S HN 0.233 nan 8.310 nan 0.000 0.448 65 I N 1.403 121.915 120.570 -0.096 0.000 2.394 65 I HA -0.093 4.083 4.170 0.009 0.000 0.251 65 I C 1.885 177.924 176.117 -0.131 0.000 1.136 65 I CA 0.963 62.201 61.300 -0.103 0.000 1.425 65 I CB -0.239 37.673 38.000 -0.146 0.000 1.079 65 I HN 0.073 nan 8.210 nan 0.000 0.425 66 V N 0.662 120.495 119.914 -0.134 0.000 2.358 66 V HA -0.164 3.962 4.120 0.009 0.000 0.246 66 V C 2.566 178.598 176.094 -0.104 0.000 1.047 66 V CA 1.857 64.103 62.300 -0.090 0.000 1.035 66 V CB -1.736 30.057 31.823 -0.051 0.000 0.658 66 V HN 0.559 nan 8.190 nan 0.000 0.452 67 G N -1.110 107.598 108.800 -0.154 0.000 2.422 67 G HA2 -0.274 3.691 3.960 0.009 0.000 0.218 67 G HA3 -0.274 3.691 3.960 0.009 0.000 0.218 67 G C 1.912 176.813 174.900 0.001 0.000 1.146 67 G CA 1.212 46.202 45.100 -0.183 0.000 0.769 67 G HN 0.478 nan 8.290 nan 0.000 0.547 68 S N 0.077 115.834 115.700 0.096 0.000 2.368 68 S HA -0.080 4.396 4.470 0.009 0.000 0.225 68 S C 2.515 177.242 174.600 0.211 0.000 1.030 68 S CA 1.294 59.628 58.200 0.224 0.000 0.999 68 S CB -0.189 63.122 63.200 0.186 0.000 0.844 68 S HN 0.456 nan 8.310 nan 0.000 0.459 69 R N 0.748 121.297 120.500 0.082 0.000 2.073 69 R HA -0.015 4.331 4.340 0.009 0.000 0.234 69 R C 2.671 179.017 176.300 0.077 0.000 1.134 69 R CA 1.385 57.552 56.100 0.110 0.000 0.952 69 R CB -0.656 29.690 30.300 0.077 0.000 0.850 69 R HN 0.474 nan 8.270 nan 0.000 0.433 70 A N 0.436 123.129 122.820 -0.211 0.000 1.908 70 A HA -0.221 4.104 4.320 0.009 0.000 0.218 70 A C 2.217 179.647 177.584 -0.257 0.000 1.181 70 A CA 1.978 53.688 52.037 -0.545 0.000 0.627 70 A CB -0.725 17.731 19.000 -0.906 0.000 0.818 70 A HN 0.334 nan 8.150 nan 0.000 0.445 71 S N -1.413 114.276 115.700 -0.019 0.000 2.356 71 S HA -0.212 4.263 4.470 0.009 0.000 0.223 71 S C 2.043 176.686 174.600 0.072 0.000 1.032 71 S CA 1.433 59.729 58.200 0.160 0.000 1.005 71 S CB -0.601 62.890 63.200 0.486 0.000 0.867 71 S HN 0.707 nan 8.310 nan 0.000 0.449 72 H N 0.737 119.865 119.070 0.096 0.000 2.423 72 H HA 0.081 4.643 4.556 0.009 0.000 0.297 72 H C 2.423 177.697 175.328 -0.089 0.000 1.075 72 H CA 1.261 57.301 56.048 -0.013 0.000 1.342 72 H CB -0.593 29.169 29.762 -0.001 0.000 1.395 72 H HN 0.539 nan 8.280 nan 0.000 0.530 73 A N 0.534 123.395 122.820 0.069 0.000 1.898 73 A HA -0.101 4.225 4.320 0.009 0.000 0.216 73 A C 2.818 180.399 177.584 -0.006 0.000 1.181 73 A CA 1.416 53.491 52.037 0.063 0.000 0.620 73 A CB -0.804 18.327 19.000 0.219 0.000 0.819 73 A HN 0.203 nan 8.150 nan 0.000 0.442 74 V N -0.173 119.671 119.914 -0.115 0.000 2.343 74 V HA -0.232 3.893 4.120 0.009 0.000 0.247 74 V C 2.501 178.573 176.094 -0.038 0.000 1.051 74 V CA 1.955 64.168 62.300 -0.144 0.000 1.036 74 V CB -0.780 30.739 31.823 -0.506 0.000 0.654 74 V HN 0.604 nan 8.190 nan 0.000 0.451 75 L N 0.707 121.867 121.223 -0.106 0.000 2.017 75 L HA -0.201 4.145 4.340 0.009 0.000 0.208 75 L C 2.407 179.143 176.870 -0.224 0.000 1.073 75 L CA 2.623 57.274 54.840 -0.316 0.000 0.745 75 L CB -0.638 40.968 42.059 -0.754 0.000 0.894 75 L HN 0.510 nan 8.230 nan 0.000 0.432 76 M N -3.322 116.115 119.600 -0.271 0.000 2.254 76 M HA -0.106 4.379 4.480 0.009 0.000 0.265 76 M C 1.531 177.607 176.300 -0.372 0.000 1.066 76 M CA 1.689 56.760 55.300 -0.382 0.000 1.123 76 M CB -0.687 31.565 32.600 -0.580 0.000 1.388 76 M HN 0.137 nan 8.290 nan 0.000 0.425 77 Y N 0.766 121.064 120.300 -0.003 0.000 2.481 77 Y HA 0.545 5.100 4.550 0.009 0.000 0.258 77 Y C 1.196 177.104 175.900 0.013 0.000 1.103 77 Y CA -0.214 57.890 58.100 0.007 0.000 1.287 77 Y CB 0.425 38.891 38.460 0.011 0.000 1.108 77 Y HN 0.344 nan 8.280 nan 0.000 0.529 78 A N 0.465 123.364 122.820 0.133 0.000 3.453 78 A HA 0.354 4.679 4.320 0.009 0.000 0.262 78 A C -1.931 175.718 177.584 0.109 0.000 1.026 78 A CA -0.836 51.267 52.037 0.110 0.000 0.938 78 A CB 0.078 19.137 19.000 0.099 0.000 1.246 78 A HN -0.043 nan 8.150 nan 0.000 0.546 79 P HA -0.233 nan 4.420 nan 0.000 0.217 79 P C 0.980 178.386 177.300 0.177 0.000 1.148 79 P CA 1.354 64.518 63.100 0.107 0.000 0.828 79 P CB 0.194 31.926 31.700 0.054 0.000 0.783 80 K N -0.540 119.946 120.400 0.142 0.000 2.504 80 K HA 0.077 4.402 4.320 0.009 0.000 0.195 80 K C 1.552 178.235 176.600 0.139 0.000 1.036 80 K CA 0.628 56.999 56.287 0.139 0.000 0.984 80 K CB -0.059 32.508 32.500 0.110 0.000 0.788 80 K HN 0.098 nan 8.250 nan 0.000 0.488 81 S N -0.198 115.597 115.700 0.158 0.000 2.559 81 S HA 0.068 4.543 4.470 0.009 0.000 0.226 81 S C 0.921 175.645 174.600 0.206 0.000 1.000 81 S CA -0.516 57.772 58.200 0.147 0.000 0.948 81 S CB 0.014 63.284 63.200 0.117 0.000 0.870 81 S HN 0.251 nan 8.310 nan 0.000 0.497 82 F N 3.193 123.200 119.950 0.095 0.000 2.095 82 F HA -0.059 4.473 4.527 0.009 0.000 0.298 82 F C 1.601 177.510 175.800 0.181 0.000 1.104 82 F CA 1.477 59.556 58.000 0.132 0.000 1.232 82 F CB -0.456 38.613 39.000 0.114 0.000 0.987 82 F HN 0.118 nan 8.300 nan 0.000 0.475 83 L N -0.242 120.985 121.223 0.007 0.000 2.131 83 L HA -0.213 4.133 4.340 0.009 0.000 0.210 83 L C 2.097 178.903 176.870 -0.107 0.000 1.092 83 L CA 1.344 56.105 54.840 -0.131 0.000 0.759 83 L CB -0.839 41.200 42.059 -0.033 0.000 0.903 83 L HN 0.117 nan 8.230 nan 0.000 0.435 84 D N -0.282 120.107 120.400 -0.019 0.000 2.144 84 D HA -0.190 4.455 4.640 0.009 0.000 0.200 84 D C 1.916 178.204 176.300 -0.019 0.000 0.978 84 D CA 1.056 55.048 54.000 -0.013 0.000 0.833 84 D CB -0.138 40.676 40.800 0.023 0.000 0.961 84 D HN 0.195 nan 8.370 nan 0.000 0.470 85 F N 1.918 121.783 119.950 -0.141 0.000 2.102 85 F HA -0.183 4.349 4.527 0.009 0.000 0.298 85 F C 2.393 178.050 175.800 -0.239 0.000 1.105 85 F CA 1.507 59.412 58.000 -0.158 0.000 1.239 85 F CB -0.153 38.766 39.000 -0.136 0.000 0.991 85 F HN -0.114 nan 8.300 nan 0.000 0.474 86 Q N 0.186 119.805 119.800 -0.301 0.000 2.020 86 Q HA -0.284 4.062 4.340 0.009 0.000 0.202 86 Q C 2.327 178.262 176.000 -0.108 0.000 0.982 86 Q CA 2.097 57.718 55.803 -0.303 0.000 0.838 86 Q CB -0.387 28.172 28.738 -0.299 0.000 0.899 86 Q HN 0.444 nan 8.270 nan 0.000 0.423 87 K N 0.936 121.296 120.400 -0.066 0.000 2.009 87 K HA -0.241 4.084 4.320 0.009 0.000 0.210 87 K C 2.015 178.607 176.600 -0.012 0.000 1.049 87 K CA 1.778 58.069 56.287 0.006 0.000 0.929 87 K CB 0.008 32.484 32.500 -0.040 0.000 0.714 87 K HN 0.167 nan 8.250 nan 0.000 0.440 88 Q N 0.052 119.793 119.800 -0.098 0.000 2.167 88 Q HA -0.146 4.200 4.340 0.009 0.000 0.202 88 Q C 2.089 178.066 176.000 -0.038 0.000 0.970 88 Q CA 1.155 56.903 55.803 -0.091 0.000 0.855 88 Q CB -0.051 28.597 28.738 -0.151 0.000 0.911 88 Q HN 0.270 nan 8.270 nan 0.000 0.438 89 L N -0.552 120.513 121.223 -0.263 0.000 2.072 89 L HA -0.050 4.295 4.340 0.009 0.000 0.205 89 L C 1.744 178.514 176.870 -0.167 0.000 1.079 89 L CA 1.560 56.141 54.840 -0.432 0.000 0.752 89 L CB -0.407 40.975 42.059 -1.127 0.000 0.906 89 L HN 0.124 nan 8.230 nan 0.000 0.436 90 F N -0.354 119.556 119.950 -0.066 0.000 2.171 90 F HA -0.210 4.323 4.527 0.011 0.000 0.300 90 F C 2.432 178.221 175.800 -0.019 0.000 1.090 90 F CA 0.989 59.020 58.000 0.052 0.000 1.293 90 F CB -0.405 38.629 39.000 0.055 0.000 1.013 90 F HN 0.209 nan 8.300 nan 0.000 0.486 91 A N -0.332 122.573 122.820 0.142 0.000 2.019 91 A HA -0.018 4.308 4.320 0.009 0.000 0.219 91 A C 2.089 179.657 177.584 -0.026 0.000 1.164 91 A CA 1.458 53.521 52.037 0.042 0.000 0.644 91 A CB -0.892 18.116 19.000 0.013 0.000 0.805 91 A HN 0.283 nan 8.150 nan 0.000 0.449 92 A N -1.018 121.781 122.820 -0.036 0.000 2.275 92 A HA 0.230 4.556 4.320 0.009 0.000 0.212 92 A C 1.019 178.274 177.584 -0.547 0.000 1.201 92 A CA 0.116 52.070 52.037 -0.138 0.000 0.843 92 A CB -0.379 18.668 19.000 0.078 0.000 0.873 92 A HN 0.627 nan 8.150 nan 0.000 0.492 93 Q N 0.628 120.097 119.800 -0.550 0.000 2.304 93 Q HA 0.055 4.400 4.340 0.009 0.000 0.301 93 Q C -0.140 175.278 176.000 -0.971 0.000 1.063 93 Q CA 0.641 55.855 55.803 -0.981 0.000 0.947 93 Q CB 0.362 28.987 28.738 -0.189 0.000 1.201 93 Q HN 0.524 nan 8.270 nan 0.000 0.389 94 Q N 1.887 120.798 119.800 -1.480 0.000 2.990 94 Q HA 0.296 4.642 4.340 0.009 0.000 0.255 94 Q C -1.009 174.731 176.000 -0.434 0.000 1.040 94 Q CA -0.765 54.558 55.803 -0.801 0.000 0.897 94 Q CB 0.560 28.861 28.738 -0.729 0.000 1.429 94 Q HN 0.684 nan 8.270 nan 0.000 0.497 95 D N 2.342 122.624 120.400 -0.197 0.000 2.450 95 D HA -0.063 4.582 4.640 0.009 0.000 0.247 95 D C 1.137 177.484 176.300 0.079 0.000 1.162 95 D CA 0.450 54.423 54.000 -0.045 0.000 0.879 95 D CB 0.640 41.432 40.800 -0.015 0.000 1.163 95 D HN 0.422 nan 8.370 nan 0.000 0.472 96 Q N 2.105 121.962 119.800 0.094 0.000 2.439 96 Q HA -0.166 4.179 4.340 0.009 0.000 0.211 96 Q C 0.210 176.271 176.000 0.102 0.000 0.978 96 Q CA 1.256 57.149 55.803 0.150 0.000 0.897 96 Q CB -0.195 28.583 28.738 0.067 0.000 0.956 96 Q HN 0.374 nan 8.270 nan 0.000 0.483 97 N N -0.078 118.667 118.700 0.076 0.000 2.336 97 N HA 0.079 4.824 4.740 0.009 0.000 0.189 97 N C -0.782 174.770 175.510 0.071 0.000 1.113 97 N CA -0.073 53.008 53.050 0.052 0.000 0.858 97 N CB 0.465 38.971 38.487 0.031 0.000 0.970 97 N HN 0.149 nan 8.380 nan 0.000 0.471 98 K N 0.711 121.190 120.400 0.131 0.000 2.164 98 K HA 0.232 4.557 4.320 0.009 0.000 0.258 98 K C -0.558 176.147 176.600 0.175 0.000 0.951 98 K CA -0.419 55.958 56.287 0.150 0.000 0.844 98 K CB 1.688 34.298 32.500 0.183 0.000 1.099 98 K HN 0.027 nan 8.250 nan 0.000 0.435 99 E N 3.343 123.593 120.200 0.083 0.000 2.110 99 E HA -0.002 4.354 4.350 0.009 0.000 0.300 99 E C 0.356 176.957 176.600 0.003 0.000 1.278 99 E CA -0.216 56.174 56.400 -0.015 0.000 1.365 99 E CB 0.071 29.756 29.700 -0.026 0.000 1.283 99 E HN 0.637 nan 8.360 nan 0.000 0.490 100 W N 1.979 123.257 121.300 -0.036 0.000 2.800 100 W HA 0.022 4.688 4.660 0.009 0.000 0.249 100 W C -0.256 176.224 176.519 -0.066 0.000 1.294 100 W CA -0.111 57.208 57.345 -0.044 0.000 1.402 100 W CB -0.165 29.267 29.460 -0.047 0.000 1.126 100 W HN 0.143 nan 8.180 nan 0.000 0.652 101 L N 3.985 124.788 121.223 -0.700 0.000 2.480 101 L HA 0.113 4.459 4.340 0.009 0.000 0.243 101 L C 1.024 177.726 176.870 -0.279 0.000 1.315 101 L CA 0.052 54.490 54.840 -0.671 0.000 1.231 101 L CB -0.589 40.962 42.059 -0.847 0.000 1.444 101 L HN -0.138 nan 8.230 nan 0.000 0.409 102 T N -3.927 110.554 114.554 -0.121 0.000 2.874 102 T HA 0.218 4.574 4.350 0.009 0.000 0.281 102 T C 1.139 175.853 174.700 0.025 0.000 0.994 102 T CA -0.777 61.308 62.100 -0.024 0.000 1.015 102 T CB 1.602 70.484 68.868 0.025 0.000 1.028 102 T HN 0.286 nan 8.240 nan 0.000 0.523 103 K N 0.227 120.679 120.400 0.087 0.000 2.147 103 K HA -0.129 4.197 4.320 0.009 0.000 0.205 103 K C 2.260 178.950 176.600 0.150 0.000 1.049 103 K CA 1.368 57.764 56.287 0.183 0.000 0.936 103 K CB -0.096 32.494 32.500 0.151 0.000 0.722 103 K HN 0.807 nan 8.250 nan 0.000 0.446 104 E N 1.342 121.601 120.200 0.099 0.000 2.038 104 E HA -0.216 4.139 4.350 0.009 0.000 0.195 104 E C 2.086 178.750 176.600 0.107 0.000 1.000 104 E CA 1.017 57.473 56.400 0.094 0.000 0.803 104 E CB -0.028 29.716 29.700 0.074 0.000 0.750 104 E HN 0.250 nan 8.360 nan 0.000 0.448 105 L N 0.615 121.894 121.223 0.095 0.000 2.056 105 L HA -0.152 4.193 4.340 0.009 0.000 0.207 105 L C 2.380 179.314 176.870 0.106 0.000 1.078 105 L CA 0.937 55.847 54.840 0.116 0.000 0.749 105 L CB -0.097 42.018 42.059 0.093 0.000 0.901 105 L HN 0.214 nan 8.230 nan 0.000 0.433 106 L N -0.369 120.871 121.223 0.029 0.000 2.046 106 L HA -0.219 4.126 4.340 0.009 0.000 0.208 106 L C 2.217 179.177 176.870 0.149 0.000 1.077 106 L CA 1.207 56.051 54.840 0.007 0.000 0.747 106 L CB -0.758 41.227 42.059 -0.124 0.000 0.896 106 L HN 0.287 nan 8.230 nan 0.000 0.432 107 D N 0.022 120.536 120.400 0.190 0.000 2.117 107 D HA -0.206 4.440 4.640 0.009 0.000 0.197 107 D C 2.096 178.493 176.300 0.161 0.000 0.987 107 D CA 1.116 55.235 54.000 0.198 0.000 0.829 107 D CB -0.064 40.842 40.800 0.176 0.000 0.961 107 D HN 0.206 nan 8.370 nan 0.000 0.460 108 K N -0.076 120.419 120.400 0.158 0.000 2.057 108 K HA -0.151 4.174 4.320 0.009 0.000 0.207 108 K C 2.017 178.682 176.600 0.109 0.000 1.049 108 K CA 1.086 57.446 56.287 0.122 0.000 0.931 108 K CB 0.000 32.576 32.500 0.126 0.000 0.714 108 K HN 0.320 nan 8.250 nan 0.000 0.440 109 H N -0.029 119.068 119.070 0.045 0.000 2.389 109 H HA -0.056 4.505 4.556 0.009 0.000 0.299 109 H C 2.208 177.634 175.328 0.164 0.000 1.081 109 H CA 1.516 57.590 56.048 0.043 0.000 1.345 109 H CB 0.119 29.849 29.762 -0.053 0.000 1.393 109 H HN 0.216 nan 8.280 nan 0.000 0.520 110 I N 0.911 121.668 120.570 0.311 0.000 2.252 110 I HA -0.241 3.934 4.170 0.009 0.000 0.245 110 I C 2.202 178.364 176.117 0.076 0.000 1.102 110 I CA 1.236 62.644 61.300 0.180 0.000 1.385 110 I CB -0.114 37.949 38.000 0.106 0.000 1.064 110 I HN 0.123 nan 8.210 nan 0.000 0.414 111 K N 0.387 120.821 120.400 0.057 0.000 2.283 111 K HA -0.157 4.168 4.320 0.009 0.000 0.202 111 K C 1.988 178.510 176.600 -0.129 0.000 1.048 111 K CA 0.850 57.143 56.287 0.010 0.000 0.948 111 K CB -0.088 32.437 32.500 0.042 0.000 0.742 111 K HN 0.399 nan 8.250 nan 0.000 0.458 112 Q N 0.464 120.152 119.800 -0.187 0.000 2.369 112 Q HA -0.007 4.338 4.340 0.009 0.000 0.206 112 Q C 1.608 177.270 176.000 -0.564 0.000 0.963 112 Q CA 0.565 56.112 55.803 -0.427 0.000 0.894 112 Q CB 0.110 28.672 28.738 -0.293 0.000 0.965 112 Q HN 0.323 nan 8.270 nan 0.000 0.475 113 L N -0.809 120.265 121.223 -0.248 0.000 2.478 113 L HA -0.031 4.315 4.340 0.009 0.000 0.223 113 L C -0.204 176.631 176.870 -0.059 0.000 1.140 113 L CA 0.266 55.042 54.840 -0.108 0.000 0.842 113 L CB -0.476 41.599 42.059 0.027 0.000 0.953 113 L HN 0.380 nan 8.230 nan 0.000 0.452 114 H N -0.848 118.246 119.070 0.041 0.000 2.677 114 H HA -0.149 4.412 4.556 0.009 0.000 0.321 114 H C 0.016 175.363 175.328 0.033 0.000 1.171 114 H CA -0.338 55.728 56.048 0.030 0.000 1.139 114 H CB -1.773 28.002 29.762 0.021 0.000 1.515 114 H HN 0.265 nan 8.280 nan 0.000 0.423 115 L N 0.849 122.142 121.223 0.116 0.000 2.469 115 L HA 0.171 4.516 4.340 0.009 0.000 0.253 115 L C 1.244 178.158 176.870 0.073 0.000 1.143 115 L CA -0.664 54.227 54.840 0.084 0.000 0.804 115 L CB 0.397 42.494 42.059 0.063 0.000 1.214 115 L HN 0.368 nan 8.230 nan 0.000 0.476 116 D N 0.261 120.693 120.400 0.053 0.000 2.414 116 D HA -0.063 4.583 4.640 0.009 0.000 0.242 116 D C 0.584 176.904 176.300 0.033 0.000 1.129 116 D CA -0.397 53.627 54.000 0.039 0.000 0.885 116 D CB 1.396 42.213 40.800 0.028 0.000 1.198 116 D HN 0.382 nan 8.370 nan 0.000 0.437 117 K N 1.449 121.866 120.400 0.029 0.000 2.052 117 K HA -0.261 4.064 4.320 0.009 0.000 0.215 117 K C 1.710 178.316 176.600 0.010 0.000 1.053 117 K CA 1.783 58.084 56.287 0.023 0.000 0.934 117 K CB -0.086 32.425 32.500 0.018 0.000 0.717 117 K HN 0.428 nan 8.250 nan 0.000 0.450 118 E N -0.536 119.663 120.200 -0.001 0.000 2.106 118 E HA -0.105 4.250 4.350 0.009 0.000 0.192 118 E C 2.093 178.670 176.600 -0.038 0.000 0.984 118 E CA 1.512 57.900 56.400 -0.020 0.000 0.806 118 E CB -0.406 29.280 29.700 -0.023 0.000 0.750 118 E HN 0.418 nan 8.360 nan 0.000 0.458 119 T N 1.269 115.809 114.554 -0.023 0.000 2.777 119 T HA -0.159 4.196 4.350 0.009 0.000 0.266 119 T C 1.840 176.527 174.700 -0.022 0.000 1.040 119 T CA 1.472 63.552 62.100 -0.034 0.000 1.141 119 T CB -0.077 68.798 68.868 0.012 0.000 0.868 119 T HN 0.319 nan 8.240 nan 0.000 0.444 120 E N 1.137 121.343 120.200 0.008 0.000 2.051 120 E HA -0.205 4.151 4.350 0.009 0.000 0.192 120 E C 1.955 178.569 176.600 0.023 0.000 0.991 120 E CA 1.204 57.620 56.400 0.027 0.000 0.799 120 E CB -0.047 29.677 29.700 0.040 0.000 0.748 120 E HN 0.308 nan 8.360 nan 0.000 0.449 121 N N 0.872 119.573 118.700 0.002 0.000 2.188 121 N HA -0.162 4.584 4.740 0.009 0.000 0.184 121 N C 1.627 177.118 175.510 -0.032 0.000 1.018 121 N CA 1.076 54.123 53.050 -0.005 0.000 0.858 121 N CB -0.291 38.187 38.487 -0.015 0.000 0.989 121 N HN 0.219 nan 8.380 nan 0.000 0.426 122 K N 1.000 121.346 120.400 -0.090 0.000 2.026 122 K HA -0.015 4.311 4.320 0.009 0.000 0.208 122 K C 1.989 178.504 176.600 -0.141 0.000 1.048 122 K CA 0.879 57.048 56.287 -0.197 0.000 0.929 122 K CB -0.097 32.175 32.500 -0.379 0.000 0.713 122 K HN 0.060 nan 8.250 nan 0.000 0.439 123 I N 0.954 121.505 120.570 -0.031 0.000 2.179 123 I HA -0.295 3.880 4.170 0.009 0.000 0.242 123 I C 2.282 178.549 176.117 0.250 0.000 1.088 123 I CA 1.223 62.625 61.300 0.170 0.000 1.357 123 I CB -0.219 37.867 38.000 0.144 0.000 1.051 123 I HN 0.202 nan 8.210 nan 0.000 0.409 124 I N 0.556 121.240 120.570 0.190 0.000 2.208 124 I HA -0.318 3.858 4.170 0.009 0.000 0.245 124 I C 2.683 178.802 176.117 0.003 0.000 1.097 124 I CA 1.327 62.754 61.300 0.212 0.000 1.363 124 I CB -0.462 37.616 38.000 0.130 0.000 1.051 124 I HN 0.236 nan 8.210 nan 0.000 0.413 125 K N 0.797 121.196 120.400 -0.001 0.000 2.103 125 K HA -0.229 4.096 4.320 0.009 0.000 0.204 125 K C 1.745 178.341 176.600 -0.005 0.000 1.052 125 K CA 1.566 57.826 56.287 -0.044 0.000 0.945 125 K CB -0.372 32.107 32.500 -0.035 0.000 0.722 125 K HN 0.300 nan 8.250 nan 0.000 0.443 126 D N 0.132 120.586 120.400 0.091 0.000 2.117 126 D HA -0.199 4.446 4.640 0.009 0.000 0.197 126 D C 1.883 178.337 176.300 0.255 0.000 0.987 126 D CA 1.212 55.328 54.000 0.193 0.000 0.829 126 D CB -0.043 40.971 40.800 0.357 0.000 0.961 126 D HN 0.376 nan 8.370 nan 0.000 0.460 127 Y N 0.481 120.891 120.300 0.183 0.000 2.509 127 Y HA 0.139 4.695 4.550 0.010 0.000 0.293 127 Y C 1.665 177.713 175.900 0.247 0.000 1.133 127 Y CA 0.689 58.904 58.100 0.191 0.000 1.283 127 Y CB -0.102 38.426 38.460 0.114 0.000 1.001 127 Y HN -0.201 nan 8.280 nan 0.000 0.555 128 K N 0.246 120.497 120.400 -0.247 0.000 2.367 128 K HA 0.168 4.493 4.320 0.009 0.000 0.194 128 K C -0.124 176.534 176.600 0.096 0.000 1.027 128 K CA 0.273 56.466 56.287 -0.157 0.000 1.075 128 K CB 0.396 32.677 32.500 -0.364 0.000 0.845 128 K HN 0.096 nan 8.250 nan 0.000 0.529 129 T N 2.342 116.961 114.554 0.109 0.000 2.733 129 T HA 0.110 4.466 4.350 0.009 0.000 0.294 129 T C -0.292 174.269 174.700 -0.232 0.000 0.956 129 T CA -0.456 61.626 62.100 -0.030 0.000 0.987 129 T CB 1.121 69.974 68.868 -0.026 0.000 0.920 129 T HN 0.059 nan 8.240 nan 0.000 0.470 130 K N 3.206 123.187 120.400 -0.698 0.000 2.524 130 K HA -0.083 4.242 4.320 0.009 0.000 0.279 130 K C 0.252 176.291 176.600 -0.934 0.000 0.993 130 K CA 0.439 55.806 56.287 -1.532 0.000 1.030 130 K CB 0.110 31.982 32.500 -1.048 0.000 0.891 130 K HN 0.606 nan 8.250 nan 0.000 0.488 131 D N 1.239 120.944 120.400 -1.159 0.000 3.059 131 D HA -0.186 4.459 4.640 0.009 0.000 0.220 131 D C -0.219 176.016 176.300 -0.108 0.000 1.169 131 D CA 1.463 55.220 54.000 -0.405 0.000 0.902 131 D CB -1.396 39.230 40.800 -0.289 0.000 1.116 131 D HN 0.681 nan 8.370 nan 0.000 0.417 132 S N -0.574 115.126 115.700 0.000 0.000 2.626 132 S HA 0.253 4.728 4.470 0.009 0.000 0.257 132 S C 1.418 176.104 174.600 0.144 0.000 1.288 132 S CA -0.364 57.892 58.200 0.094 0.000 0.980 132 S CB 1.708 65.006 63.200 0.164 0.000 0.975 132 S HN 0.115 nan 8.310 nan 0.000 0.577 133 K N 0.609 121.078 120.400 0.116 0.000 2.097 133 K HA -0.094 4.231 4.320 0.009 0.000 0.206 133 K C 2.593 179.232 176.600 0.064 0.000 1.049 133 K CA 1.554 57.880 56.287 0.066 0.000 0.933 133 K CB -0.444 32.070 32.500 0.024 0.000 0.717 133 K HN 0.785 nan 8.250 nan 0.000 0.442 134 S N 0.395 116.170 115.700 0.125 0.000 2.406 134 S HA -0.145 4.330 4.470 0.009 0.000 0.228 134 S C 1.746 176.440 174.600 0.156 0.000 1.020 134 S CA 0.208 58.485 58.200 0.129 0.000 0.965 134 S CB -0.505 62.820 63.200 0.209 0.000 0.798 134 S HN 0.453 nan 8.310 nan 0.000 0.488 135 W N 2.829 124.153 121.300 0.040 0.000 2.379 135 W HA 0.020 4.685 4.660 0.009 0.000 0.307 135 W C 1.797 178.306 176.519 -0.016 0.000 1.200 135 W CA 1.386 58.752 57.345 0.034 0.000 1.297 135 W CB -0.329 29.151 29.460 0.034 0.000 1.140 135 W HN 0.354 nan 8.180 nan 0.000 0.507 136 K N 0.038 120.602 120.400 0.274 0.000 2.097 136 K HA -0.106 4.220 4.320 0.009 0.000 0.205 136 K C 2.296 178.878 176.600 -0.031 0.000 1.050 136 K CA 1.481 57.846 56.287 0.130 0.000 0.938 136 K CB -0.503 32.042 32.500 0.076 0.000 0.718 136 K HN 0.031 nan 8.250 nan 0.000 0.442 137 A N 1.606 124.341 122.820 -0.141 0.000 1.902 137 A HA -0.120 4.206 4.320 0.009 0.000 0.217 137 A C 2.376 179.656 177.584 -0.507 0.000 1.181 137 A CA 1.824 53.618 52.037 -0.405 0.000 0.623 137 A CB -0.657 17.956 19.000 -0.645 0.000 0.818 137 A HN 0.327 nan 8.150 nan 0.000 0.443 138 A N -0.358 122.265 122.820 -0.329 0.000 1.902 138 A HA -0.144 4.181 4.320 0.009 0.000 0.217 138 A C 1.983 179.510 177.584 -0.094 0.000 1.181 138 A CA 2.127 54.088 52.037 -0.127 0.000 0.623 138 A CB -0.463 18.493 19.000 -0.073 0.000 0.818 138 A HN 0.529 nan 8.150 nan 0.000 0.443 139 E N 0.188 120.334 120.200 -0.090 0.000 2.072 139 E HA -0.181 4.174 4.350 0.009 0.000 0.191 139 E C 1.992 178.572 176.600 -0.034 0.000 0.985 139 E CA 1.734 58.111 56.400 -0.038 0.000 0.801 139 E CB -0.243 29.471 29.700 0.025 0.000 0.750 139 E HN 0.582 nan 8.360 nan 0.000 0.452 140 K N 0.066 120.432 120.400 -0.057 0.000 2.152 140 K HA -0.198 4.127 4.320 0.009 0.000 0.206 140 K C 1.392 177.964 176.600 -0.046 0.000 1.048 140 K CA 1.683 57.937 56.287 -0.055 0.000 0.933 140 K CB -0.129 32.324 32.500 -0.079 0.000 0.721 140 K HN 0.103 nan 8.250 nan 0.000 0.447 141 D N 0.760 121.131 120.400 -0.048 0.000 2.123 141 D HA -0.140 4.505 4.640 0.009 0.000 0.196 141 D C 1.643 177.950 176.300 0.013 0.000 0.992 141 D CA 1.221 55.220 54.000 -0.003 0.000 0.833 141 D CB 0.080 40.912 40.800 0.053 0.000 0.954 141 D HN 0.258 nan 8.370 nan 0.000 0.455 142 K N 0.313 120.717 120.400 0.006 0.000 2.097 142 K HA -0.138 4.188 4.320 0.009 0.000 0.206 142 K C 2.059 178.651 176.600 -0.013 0.000 1.049 142 K CA 0.847 57.139 56.287 0.008 0.000 0.933 142 K CB 0.001 32.507 32.500 0.010 0.000 0.717 142 K HN 0.051 nan 8.250 nan 0.000 0.442 143 K N 1.386 121.774 120.400 -0.020 0.000 2.057 143 K HA -0.086 4.239 4.320 0.009 0.000 0.206 143 K C 2.019 178.590 176.600 -0.047 0.000 1.050 143 K CA 0.965 57.230 56.287 -0.036 0.000 0.935 143 K CB -0.005 32.475 32.500 -0.032 0.000 0.715 143 K HN 0.031 nan 8.250 nan 0.000 0.439 144 I N 1.102 121.659 120.570 -0.021 0.000 2.163 144 I HA -0.283 3.893 4.170 0.009 0.000 0.243 144 I C 2.493 178.618 176.117 0.013 0.000 1.085 144 I CA 1.338 62.639 61.300 0.001 0.000 1.347 144 I CB -0.390 37.630 38.000 0.033 0.000 1.044 144 I HN 0.264 nan 8.210 nan 0.000 0.408 145 A N 0.528 123.373 122.820 0.042 0.000 1.902 145 A HA -0.253 4.073 4.320 0.009 0.000 0.217 145 A C 2.394 179.862 177.584 -0.194 0.000 1.181 145 A CA 1.872 53.865 52.037 -0.073 0.000 0.623 145 A CB -0.500 18.483 19.000 -0.028 0.000 0.818 145 A HN 0.362 nan 8.150 nan 0.000 0.443 146 K N -0.406 119.906 120.400 -0.146 0.000 2.001 146 K HA -0.195 4.130 4.320 0.009 0.000 0.208 146 K C 1.327 177.742 176.600 -0.308 0.000 1.048 146 K CA 1.730 57.910 56.287 -0.179 0.000 0.932 146 K CB -0.262 32.168 32.500 -0.116 0.000 0.715 146 K HN 0.328 nan 8.250 nan 0.000 0.437 147 D N 0.675 120.910 120.400 -0.275 0.000 2.182 147 D HA -0.136 4.509 4.640 0.009 0.000 0.201 147 D C 1.227 177.205 176.300 -0.536 0.000 0.986 147 D CA 0.855 54.635 54.000 -0.368 0.000 0.847 147 D CB -0.255 40.430 40.800 -0.192 0.000 0.942 147 D HN 0.254 nan 8.370 nan 0.000 0.467 148 N N 0.547 119.021 118.700 -0.376 0.000 2.383 148 N HA -0.072 4.674 4.740 0.009 0.000 0.192 148 N C -0.455 174.888 175.510 -0.278 0.000 1.141 148 N CA 0.171 53.037 53.050 -0.306 0.000 0.851 148 N CB 0.094 38.439 38.487 -0.236 0.000 0.976 148 N HN 0.335 nan 8.380 nan 0.000 0.465 149 H N -0.032 118.932 119.070 -0.177 0.000 2.677 149 H HA -0.154 4.407 4.556 0.009 0.000 0.321 149 H C -0.213 174.995 175.328 -0.200 0.000 1.171 149 H CA 0.481 56.433 56.048 -0.159 0.000 1.139 149 H CB -1.737 27.953 29.762 -0.121 0.000 1.515 149 H HN 0.172 nan 8.280 nan 0.000 0.423 150 I N 1.394 121.828 120.570 -0.227 0.000 2.322 150 I HA 0.018 4.194 4.170 0.009 0.000 0.292 150 I C 1.473 177.480 176.117 -0.183 0.000 1.060 150 I CA 0.187 61.315 61.300 -0.286 0.000 1.309 150 I CB 1.092 38.729 38.000 -0.606 0.000 1.415 150 I HN 0.187 nan 8.210 nan 0.000 0.492 151 K N 3.262 123.598 120.400 -0.106 0.000 2.367 151 K HA 0.089 4.414 4.320 0.009 0.000 0.194 151 K C 0.329 176.874 176.600 -0.091 0.000 1.027 151 K CA 0.344 56.578 56.287 -0.088 0.000 1.075 151 K CB 0.434 32.908 32.500 -0.043 0.000 0.845 151 K HN 0.791 nan 8.250 nan 0.000 0.529 152 T N -1.643 112.863 114.554 -0.080 0.000 2.868 152 T HA 0.401 4.756 4.350 0.009 0.000 0.306 152 T C -0.551 174.136 174.700 -0.022 0.000 1.224 152 T CA -0.938 61.136 62.100 -0.043 0.000 1.012 152 T CB 2.153 71.031 68.868 0.017 0.000 1.221 152 T HN 0.023 nan 8.240 nan 0.000 0.499 153 T N -0.420 114.157 114.554 0.039 0.000 2.909 153 T HA 0.790 5.145 4.350 0.009 0.000 0.299 153 T C -3.171 171.668 174.700 0.230 0.000 1.073 153 T CA -1.660 60.515 62.100 0.124 0.000 0.999 153 T CB 1.865 70.826 68.868 0.156 0.000 1.098 153 T HN 0.671 nan 8.240 nan 0.000 0.477 154 P HA 0.479 nan 4.420 nan 0.000 0.281 154 P C -0.736 176.579 177.300 0.024 0.000 1.249 154 P CA -0.277 62.906 63.100 0.138 0.000 0.810 154 P CB 1.213 32.974 31.700 0.102 0.000 1.008 155 T N -1.589 113.001 114.554 0.059 0.000 2.933 155 T HA 0.756 5.111 4.350 0.009 0.000 0.305 155 T C -0.950 173.730 174.700 -0.033 0.000 1.092 155 T CA -0.849 61.210 62.100 -0.069 0.000 1.008 155 T CB 1.638 70.478 68.868 -0.046 0.000 1.102 155 T HN 0.543 nan 8.240 nan 0.000 0.469 156 A N 1.844 124.463 122.820 -0.334 0.000 2.401 156 A HA 0.933 5.258 4.320 0.009 0.000 0.310 156 A C -1.524 175.702 177.584 -0.597 0.000 1.075 156 A CA -0.933 50.978 52.037 -0.210 0.000 0.746 156 A CB 1.091 20.053 19.000 -0.062 0.000 1.277 156 A HN 0.743 nan 8.150 nan 0.000 0.425 157 F N 0.132 120.116 119.950 0.056 0.000 2.601 157 F HA 0.611 5.144 4.527 0.010 0.000 0.309 157 F C -0.297 175.520 175.800 0.028 0.000 1.089 157 F CA -0.386 57.630 58.000 0.027 0.000 0.940 157 F CB 2.234 41.283 39.000 0.082 0.000 1.273 157 F HN 0.346 nan 8.300 nan 0.000 0.450 158 I N 3.061 123.736 120.570 0.175 0.000 2.411 158 I HA 0.274 4.450 4.170 0.009 0.000 0.284 158 I C -0.538 175.642 176.117 0.105 0.000 1.012 158 I CA -0.741 60.626 61.300 0.112 0.000 1.119 158 I CB 1.287 39.310 38.000 0.038 0.000 1.261 158 I HN 0.630 nan 8.210 nan 0.000 0.448 159 N N 4.987 123.746 118.700 0.097 0.000 2.721 159 N HA -0.203 4.543 4.740 0.009 0.000 0.249 159 N C 0.963 176.515 175.510 0.069 0.000 1.072 159 N CA 1.414 54.505 53.050 0.068 0.000 0.710 159 N CB -0.938 37.580 38.487 0.051 0.000 0.993 159 N HN 1.165 nan 8.380 nan 0.000 0.547 160 G N -1.556 107.304 108.800 0.099 0.000 2.179 160 G HA2 -0.322 3.643 3.960 0.009 0.000 0.260 160 G HA3 -0.322 3.643 3.960 0.009 0.000 0.260 160 G C -0.249 174.753 174.900 0.171 0.000 0.977 160 G CA 0.550 45.686 45.100 0.060 0.000 0.641 160 G HN 0.453 nan 8.290 nan 0.000 0.533 161 E N 0.738 121.060 120.200 0.204 0.000 2.227 161 E HA 0.317 4.672 4.350 0.009 0.000 0.282 161 E C 0.360 177.098 176.600 0.230 0.000 1.015 161 E CA -0.610 55.898 56.400 0.180 0.000 0.823 161 E CB 1.525 31.265 29.700 0.067 0.000 1.081 161 E HN 0.428 nan 8.360 nan 0.000 0.396 162 K N 1.944 122.455 120.400 0.186 0.000 2.401 162 K HA 0.098 4.423 4.320 0.009 0.000 0.278 162 K C -0.483 175.958 176.600 -0.265 0.000 1.018 162 K CA -0.320 55.869 56.287 -0.163 0.000 0.981 162 K CB 0.634 33.073 32.500 -0.102 0.000 0.933 162 K HN 0.179 nan 8.250 nan 0.000 0.477 163 V N 5.317 124.958 119.914 -0.455 0.000 2.427 163 V HA -0.021 4.105 4.120 0.009 0.000 0.268 163 V C 1.237 177.112 176.094 -0.364 0.000 1.046 163 V CA 0.081 62.099 62.300 -0.471 0.000 0.970 163 V CB 0.868 32.214 31.823 -0.796 0.000 1.001 163 V HN 0.968 nan 8.190 nan 0.000 0.476 164 E N 2.612 122.660 120.200 -0.253 0.000 2.086 164 E HA -0.230 4.126 4.350 0.009 0.000 0.205 164 E C 0.689 177.200 176.600 -0.149 0.000 1.027 164 E CA 1.837 58.138 56.400 -0.165 0.000 0.830 164 E CB 0.144 29.773 29.700 -0.118 0.000 0.751 164 E HN 0.773 nan 8.360 nan 0.000 0.456 165 D N -1.564 118.741 120.400 -0.158 0.000 2.420 165 D HA 0.087 4.732 4.640 0.009 0.000 0.255 165 D C -2.119 174.104 176.300 -0.130 0.000 1.185 165 D CA -2.281 51.673 54.000 -0.077 0.000 0.904 165 D CB 1.213 42.017 40.800 0.007 0.000 1.102 165 D HN -0.150 nan 8.370 nan 0.000 0.534 166 P HA -0.112 nan 4.420 nan 0.000 0.231 166 P C 0.470 177.697 177.300 -0.121 0.000 1.158 166 P CA 0.638 63.574 63.100 -0.274 0.000 0.763 166 P CB 0.047 31.497 31.700 -0.416 0.000 0.805 167 Y N -0.437 119.921 120.300 0.096 0.000 2.462 167 Y HA 0.226 4.780 4.550 0.007 0.000 0.261 167 Y C 0.771 176.735 175.900 0.105 0.000 1.146 167 Y CA -0.319 57.827 58.100 0.076 0.000 1.283 167 Y CB -0.006 38.446 38.460 -0.013 0.000 1.090 167 Y HN -0.063 nan 8.280 nan 0.000 0.526 168 D N -0.910 119.649 120.400 0.265 0.000 2.414 168 D HA 0.020 4.665 4.640 0.009 0.000 0.232 168 D C 0.789 177.269 176.300 0.300 0.000 1.070 168 D CA -0.724 53.408 54.000 0.221 0.000 0.839 168 D CB 0.528 41.408 40.800 0.133 0.000 1.079 168 D HN 0.110 nan 8.370 nan 0.000 0.521 169 Y N 3.868 124.244 120.300 0.126 0.000 2.139 169 Y HA -0.261 4.289 4.550 0.000 0.000 0.282 169 Y C 1.465 177.463 175.900 0.162 0.000 1.179 169 Y CA 2.119 60.270 58.100 0.085 0.000 1.161 169 Y CB 0.023 38.482 38.460 -0.002 0.000 0.970 169 Y HN 0.493 nan 8.280 nan 0.000 0.511 170 E N -0.495 119.672 120.200 -0.055 0.000 2.160 170 E HA -0.195 4.160 4.350 0.009 0.000 0.195 170 E C 2.541 179.064 176.600 -0.128 0.000 0.991 170 E CA 1.361 57.666 56.400 -0.157 0.000 0.810 170 E CB -0.496 29.191 29.700 -0.022 0.000 0.742 170 E HN 0.385 nan 8.360 nan 0.000 0.466 171 S N -1.267 114.409 115.700 -0.040 0.000 2.402 171 S HA -0.133 4.342 4.470 0.009 0.000 0.229 171 S C 1.552 176.041 174.600 -0.184 0.000 1.021 171 S CA 0.844 58.979 58.200 -0.109 0.000 0.974 171 S CB -0.170 62.949 63.200 -0.135 0.000 0.800 171 S HN 0.365 nan 8.310 nan 0.000 0.484 172 Y N 1.132 121.290 120.300 -0.237 0.000 2.206 172 Y HA 0.034 4.588 4.550 0.007 0.000 0.292 172 Y C 2.545 178.234 175.900 -0.351 0.000 1.123 172 Y CA 1.268 59.211 58.100 -0.263 0.000 1.142 172 Y CB -0.440 37.873 38.460 -0.245 0.000 1.006 172 Y HN 0.285 nan 8.280 nan 0.000 0.518 173 E N 1.217 121.237 120.200 -0.300 0.000 2.070 173 E HA -0.267 4.089 4.350 0.009 0.000 0.197 173 E C 2.122 178.633 176.600 -0.149 0.000 1.004 173 E CA 1.732 57.955 56.400 -0.295 0.000 0.805 173 E CB -0.154 29.336 29.700 -0.351 0.000 0.744 173 E HN 0.253 nan 8.360 nan 0.000 0.451 174 K N -0.158 120.164 120.400 -0.130 0.000 2.089 174 K HA -0.187 4.139 4.320 0.009 0.000 0.210 174 K C 2.070 178.625 176.600 -0.075 0.000 1.048 174 K CA 1.632 57.868 56.287 -0.084 0.000 0.926 174 K CB -0.184 32.265 32.500 -0.084 0.000 0.714 174 K HN 0.254 nan 8.250 nan 0.000 0.448 175 L N 0.398 121.559 121.223 -0.102 0.000 2.179 175 L HA -0.071 4.274 4.340 0.009 0.000 0.208 175 L C 1.980 178.810 176.870 -0.066 0.000 1.096 175 L CA 0.484 55.275 54.840 -0.082 0.000 0.779 175 L CB -0.010 41.988 42.059 -0.102 0.000 0.922 175 L HN 0.204 nan 8.230 nan 0.000 0.443 176 L N -0.896 120.263 121.223 -0.107 0.000 2.558 176 L HA 0.042 4.387 4.340 0.009 0.000 0.225 176 L C 0.470 177.358 176.870 0.030 0.000 1.128 176 L CA 0.090 54.878 54.840 -0.086 0.000 0.868 176 L CB -0.022 41.823 42.059 -0.356 0.000 1.006 176 L HN 0.156 nan 8.230 nan 0.000 0.454 177 K N 0.000 120.411 120.400 0.018 0.000 2.780 177 K HA 0.000 4.325 4.320 0.009 0.000 0.191 177 K CA 0.000 56.316 56.287 0.048 0.000 0.838 177 K CB 0.000 32.545 32.500 0.074 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543