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 2a0j_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLIGEILPLS HIVLDMEVGS KKRLFEEAGL LLERESSLSH ADVFECLFAR DATA SEQUENCE EKLGSTGLGQ GVAIPHGRHA GVKQATGAFI RTREPVGFDA PDGKPVSLIF DATA SEQUENCE ILLVPENATG EHLEVLSKLA GKFSQKSIRE SLMTVSSAEE VRAILT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 3 L N 1.170 122.400 121.223 0.012 0.000 2.478 3 L HA 0.498 4.826 4.340 -0.020 0.000 0.223 3 L C 2.095 178.998 176.870 0.054 0.000 1.140 3 L CA 0.586 55.446 54.840 0.033 0.000 0.842 3 L CB -0.928 41.153 42.059 0.038 0.000 0.953 3 L HN 0.332 nan 8.230 nan 0.000 0.452 4 I N 1.618 122.215 120.570 0.045 0.000 2.493 4 I HA -0.123 4.035 4.170 -0.020 0.000 0.254 4 I C 2.646 178.818 176.117 0.092 0.000 1.160 4 I CA 1.240 62.588 61.300 0.080 0.000 1.445 4 I CB -0.661 37.355 38.000 0.025 0.000 1.086 4 I HN 0.401 nan 8.210 nan 0.000 0.433 5 G N 1.432 110.262 108.800 0.049 0.000 2.394 5 G HA2 -0.222 3.726 3.960 -0.020 0.000 0.215 5 G HA3 -0.222 3.726 3.960 -0.020 0.000 0.215 5 G C 1.418 176.341 174.900 0.038 0.000 1.165 5 G CA 0.671 45.793 45.100 0.038 0.000 0.784 5 G HN 0.626 nan 8.290 nan 0.000 0.535 6 E N -0.456 119.767 120.200 0.039 0.000 2.482 6 E HA 0.099 4.437 4.350 -0.020 0.000 0.196 6 E C 1.717 178.350 176.600 0.055 0.000 1.047 6 E CA 0.160 56.581 56.400 0.034 0.000 0.869 6 E CB 0.024 29.743 29.700 0.032 0.000 0.836 6 E HN 0.382 nan 8.360 nan 0.000 0.520 7 I N 0.431 121.055 120.570 0.089 0.000 3.854 7 I HA 0.113 4.271 4.170 -0.020 0.000 0.312 7 I C 0.204 176.417 176.117 0.160 0.000 1.273 7 I CA 0.040 61.421 61.300 0.134 0.000 1.298 7 I CB 0.802 38.903 38.000 0.168 0.000 1.071 7 I HN 0.122 nan 8.210 nan 0.000 0.428 8 L N 3.824 125.119 121.223 0.121 0.000 2.502 8 L HA 0.510 4.837 4.340 -0.020 0.000 0.247 8 L C -2.438 174.442 176.870 0.017 0.000 1.180 8 L CA -1.817 53.087 54.840 0.107 0.000 0.956 8 L CB 0.325 42.475 42.059 0.151 0.000 1.282 8 L HN -0.118 nan 8.230 nan 0.000 0.470 9 P HA 0.138 nan 4.420 nan 0.000 0.276 9 P C 1.019 178.267 177.300 -0.087 0.000 1.261 9 P CA -0.381 62.635 63.100 -0.139 0.000 0.800 9 P CB 1.273 32.802 31.700 -0.285 0.000 1.066 10 L N 0.629 121.818 121.223 -0.056 0.000 2.265 10 L HA -0.162 4.166 4.340 -0.020 0.000 0.215 10 L C 2.496 179.364 176.870 -0.003 0.000 1.117 10 L CA 1.920 56.752 54.840 -0.013 0.000 0.782 10 L CB -0.955 41.098 42.059 -0.010 0.000 0.914 10 L HN 0.465 nan 8.230 nan 0.000 0.441 11 S N -2.066 113.604 115.700 -0.050 0.000 2.515 11 S HA -0.151 4.307 4.470 -0.020 0.000 0.231 11 S C 1.306 175.986 174.600 0.134 0.000 0.987 11 S CA 0.558 58.756 58.200 -0.003 0.000 0.936 11 S CB -0.570 62.597 63.200 -0.054 0.000 0.766 11 S HN 0.582 nan 8.310 nan 0.000 0.528 12 H N -0.080 118.990 119.070 -0.001 0.000 2.505 12 H HA 0.482 5.026 4.556 -0.021 0.000 0.286 12 H C -0.503 174.820 175.328 -0.008 0.000 1.072 12 H CA -0.507 55.531 56.048 -0.016 0.000 1.141 12 H CB 0.316 30.060 29.762 -0.030 0.000 1.550 12 H HN 0.369 nan 8.280 nan 0.000 0.547 13 I N 1.762 122.411 120.570 0.132 0.000 2.433 13 I HA 0.241 4.399 4.170 -0.020 0.000 0.292 13 I C -0.681 175.490 176.117 0.091 0.000 1.001 13 I CA -0.931 60.448 61.300 0.132 0.000 1.119 13 I CB 2.505 40.590 38.000 0.142 0.000 1.289 13 I HN -0.150 nan 8.210 nan 0.000 0.438 14 V N 7.024 126.980 119.914 0.070 0.000 2.444 14 V HA 0.313 4.420 4.120 -0.020 0.000 0.294 14 V C 0.624 176.743 176.094 0.042 0.000 1.022 14 V CA -0.379 61.939 62.300 0.030 0.000 0.850 14 V CB 1.855 33.667 31.823 -0.019 0.000 0.992 14 V HN 0.670 nan 8.190 nan 0.000 0.426 15 L N 1.789 123.041 121.223 0.049 0.000 2.416 15 L HA 0.359 4.687 4.340 -0.020 0.000 0.216 15 L C 0.654 177.541 176.870 0.029 0.000 1.098 15 L CA 0.678 55.554 54.840 0.059 0.000 0.840 15 L CB 0.298 42.395 42.059 0.063 0.000 0.981 15 L HN 0.639 nan 8.230 nan 0.000 0.462 16 D N 0.307 120.714 120.400 0.012 0.000 2.849 16 D HA 0.142 4.770 4.640 -0.020 0.000 0.314 16 D C -0.488 175.809 176.300 -0.005 0.000 1.210 16 D CA -0.076 53.926 54.000 0.004 0.000 0.756 16 D CB 0.484 41.290 40.800 0.010 0.000 1.222 16 D HN -0.104 nan 8.370 nan 0.000 0.521 17 M N 1.115 120.705 119.600 -0.017 0.000 2.188 17 M HA 0.190 4.657 4.480 -0.020 0.000 0.354 17 M C -0.034 176.259 176.300 -0.011 0.000 1.342 17 M CA -0.157 55.132 55.300 -0.018 0.000 1.117 17 M CB 0.777 33.358 32.600 -0.032 0.000 1.670 17 M HN 0.068 nan 8.290 nan 0.000 0.466 18 E N 5.243 125.439 120.200 -0.007 0.000 2.001 18 E HA 0.344 4.682 4.350 -0.020 0.000 0.279 18 E C -1.848 174.754 176.600 0.002 0.000 1.045 18 E CA -0.457 55.942 56.400 -0.001 0.000 0.833 18 E CB 0.941 30.640 29.700 -0.002 0.000 1.077 18 E HN 0.599 nan 8.360 nan 0.000 0.397 19 V N 3.847 123.767 119.914 0.010 0.000 2.709 19 V HA 0.603 4.710 4.120 -0.020 0.000 0.308 19 V C 0.501 176.614 176.094 0.032 0.000 1.062 19 V CA 0.014 62.328 62.300 0.023 0.000 0.901 19 V CB 1.837 33.681 31.823 0.035 0.000 1.003 19 V HN 0.728 nan 8.190 nan 0.000 0.425 20 G N 3.959 112.778 108.800 0.032 0.000 2.510 20 G HA2 0.234 4.182 3.960 -0.020 0.000 0.212 20 G HA3 0.234 4.182 3.960 -0.020 0.000 0.212 20 G C 0.521 175.448 174.900 0.046 0.000 1.151 20 G CA 0.775 45.894 45.100 0.033 0.000 0.817 20 G HN 1.151 nan 8.290 nan 0.000 0.534 21 S N -1.294 114.440 115.700 0.056 0.000 2.634 21 S HA 0.481 4.939 4.470 -0.020 0.000 0.296 21 S C 0.646 175.312 174.600 0.109 0.000 1.104 21 S CA -0.554 57.685 58.200 0.066 0.000 0.920 21 S CB 2.576 65.802 63.200 0.043 0.000 1.111 21 S HN 0.058 nan 8.310 nan 0.000 0.493 22 K N 0.424 120.882 120.400 0.096 0.000 2.211 22 K HA -0.058 4.250 4.320 -0.020 0.000 0.203 22 K C 1.882 178.605 176.600 0.204 0.000 1.050 22 K CA 1.231 57.595 56.287 0.128 0.000 0.945 22 K CB -0.211 32.215 32.500 -0.125 0.000 0.732 22 K HN 0.621 nan 8.250 nan 0.000 0.451 23 K N 0.813 121.288 120.400 0.125 0.000 2.057 23 K HA -0.103 4.205 4.320 -0.020 0.000 0.206 23 K C 2.215 178.917 176.600 0.170 0.000 1.050 23 K CA 0.985 57.343 56.287 0.118 0.000 0.935 23 K CB -0.081 32.447 32.500 0.047 0.000 0.715 23 K HN -0.087 nan 8.250 nan 0.000 0.439 24 R N 0.754 121.325 120.500 0.117 0.000 2.073 24 R HA -0.091 4.236 4.340 -0.020 0.000 0.234 24 R C 2.185 178.567 176.300 0.137 0.000 1.134 24 R CA 1.487 57.637 56.100 0.083 0.000 0.952 24 R CB -1.017 29.314 30.300 0.050 0.000 0.850 24 R HN 0.363 nan 8.270 nan 0.000 0.433 25 L N 0.378 121.719 121.223 0.196 0.000 2.043 25 L HA -0.144 4.183 4.340 -0.020 0.000 0.212 25 L C 2.113 179.116 176.870 0.222 0.000 1.075 25 L CA 1.768 56.727 54.840 0.198 0.000 0.752 25 L CB -0.716 41.510 42.059 0.279 0.000 0.891 25 L HN 0.060 nan 8.230 nan 0.000 0.432 26 F N 0.084 120.119 119.950 0.143 0.000 2.234 26 F HA -0.119 4.396 4.527 -0.020 0.000 0.299 26 F C 2.451 178.420 175.800 0.282 0.000 1.087 26 F CA 1.366 59.472 58.000 0.177 0.000 1.340 26 F CB -0.417 38.651 39.000 0.113 0.000 1.031 26 F HN 0.212 nan 8.300 nan 0.000 0.500 27 E N -0.359 120.072 120.200 0.385 0.000 2.072 27 E HA -0.197 4.141 4.350 -0.020 0.000 0.191 27 E C 2.150 178.775 176.600 0.042 0.000 0.985 27 E CA 0.968 57.448 56.400 0.133 0.000 0.801 27 E CB -0.156 29.489 29.700 -0.091 0.000 0.750 27 E HN 0.211 nan 8.360 nan 0.000 0.452 28 E N 0.425 120.639 120.200 0.023 0.000 2.153 28 E HA -0.151 4.187 4.350 -0.020 0.000 0.194 28 E C 1.886 178.463 176.600 -0.039 0.000 0.988 28 E CA 0.864 57.247 56.400 -0.030 0.000 0.811 28 E CB -0.013 29.672 29.700 -0.025 0.000 0.746 28 E HN 0.223 nan 8.360 nan 0.000 0.466 29 A N 0.375 123.179 122.820 -0.027 0.000 1.898 29 A HA -0.049 4.259 4.320 -0.020 0.000 0.216 29 A C 2.471 180.031 177.584 -0.040 0.000 1.181 29 A CA 1.696 53.684 52.037 -0.082 0.000 0.620 29 A CB -0.981 17.915 19.000 -0.173 0.000 0.819 29 A HN 0.345 nan 8.150 nan 0.000 0.442 30 G N -0.027 108.805 108.800 0.052 0.000 2.469 30 G HA2 -0.216 3.732 3.960 -0.020 0.000 0.220 30 G HA3 -0.216 3.732 3.960 -0.020 0.000 0.220 30 G C 1.551 176.487 174.900 0.059 0.000 1.136 30 G CA 1.143 46.304 45.100 0.101 0.000 0.759 30 G HN 0.435 nan 8.290 nan 0.000 0.562 31 L N -0.233 120.985 121.223 -0.009 0.000 2.056 31 L HA 0.010 4.338 4.340 -0.020 0.000 0.207 31 L C 2.915 179.759 176.870 -0.044 0.000 1.078 31 L CA 0.566 55.377 54.840 -0.048 0.000 0.749 31 L CB -0.341 41.644 42.059 -0.123 0.000 0.901 31 L HN 0.193 nan 8.230 nan 0.000 0.433 32 L N -0.603 120.574 121.223 -0.076 0.000 2.046 32 L HA -0.205 4.123 4.340 -0.020 0.000 0.208 32 L C 2.168 178.916 176.870 -0.203 0.000 1.077 32 L CA 1.152 55.917 54.840 -0.126 0.000 0.747 32 L CB -0.318 41.646 42.059 -0.159 0.000 0.896 32 L HN 0.299 nan 8.230 nan 0.000 0.432 33 L N -0.854 120.271 121.223 -0.165 0.000 2.567 33 L HA 0.076 4.403 4.340 -0.020 0.000 0.225 33 L C 1.108 177.942 176.870 -0.060 0.000 1.119 33 L CA -0.226 54.519 54.840 -0.159 0.000 0.871 33 L CB -0.294 41.688 42.059 -0.128 0.000 1.036 33 L HN 0.246 nan 8.230 nan 0.000 0.459 34 E N 1.710 121.900 120.200 -0.016 0.000 2.481 34 E HA -0.147 4.191 4.350 -0.020 0.000 0.263 34 E C 1.085 177.696 176.600 0.018 0.000 0.992 34 E CA 0.306 56.721 56.400 0.025 0.000 0.938 34 E CB 0.469 30.217 29.700 0.080 0.000 0.933 34 E HN 0.163 nan 8.360 nan 0.000 0.453 35 R N 1.919 122.427 120.500 0.013 0.000 3.228 35 R HA -0.374 3.954 4.340 -0.020 0.000 0.235 35 R C 1.259 177.573 176.300 0.023 0.000 0.818 35 R CA 2.527 58.636 56.100 0.015 0.000 1.814 35 R CB -1.550 28.762 30.300 0.021 0.000 1.485 35 R HN 0.777 nan 8.270 nan 0.000 0.588 36 E N 0.449 120.669 120.200 0.033 0.000 2.515 36 E HA -0.049 4.288 4.350 -0.020 0.000 0.201 36 E C 1.009 177.635 176.600 0.044 0.000 1.071 36 E CA 1.280 57.711 56.400 0.052 0.000 0.880 36 E CB 0.203 29.958 29.700 0.092 0.000 0.828 36 E HN 0.557 nan 8.360 nan 0.000 0.540 37 S N -1.722 113.992 115.700 0.024 0.000 2.603 37 S HA 0.274 4.731 4.470 -0.020 0.000 0.232 37 S C 0.698 175.308 174.600 0.017 0.000 1.016 37 S CA -0.035 58.178 58.200 0.021 0.000 0.976 37 S CB 0.084 63.286 63.200 0.002 0.000 0.921 37 S HN 0.160 nan 8.310 nan 0.000 0.516 38 S N 0.037 115.745 115.700 0.013 0.000 2.765 38 S HA -0.108 4.350 4.470 -0.020 0.000 0.266 38 S C -0.172 174.420 174.600 -0.013 0.000 1.302 38 S CA 0.871 59.078 58.200 0.011 0.000 1.274 38 S CB -2.027 61.190 63.200 0.028 0.000 1.559 38 S HN 0.642 nan 8.310 nan 0.000 0.658 39 L N 1.802 123.004 121.223 -0.034 0.000 2.333 39 L HA 0.671 4.999 4.340 -0.020 0.000 0.269 39 L C 0.793 177.627 176.870 -0.059 0.000 1.010 39 L CA -0.631 54.165 54.840 -0.074 0.000 0.818 39 L CB 1.801 43.779 42.059 -0.137 0.000 1.306 39 L HN 0.305 nan 8.230 nan 0.000 0.430 40 S N -1.693 113.955 115.700 -0.087 0.000 2.603 40 S HA 0.059 4.517 4.470 -0.020 0.000 0.268 40 S C 0.949 175.486 174.600 -0.105 0.000 1.317 40 S CA -0.122 58.002 58.200 -0.125 0.000 1.012 40 S CB 0.709 63.792 63.200 -0.195 0.000 0.926 40 S HN 0.806 nan 8.310 nan 0.000 0.539 41 H N 0.456 119.515 119.070 -0.018 0.000 2.456 41 H HA 0.099 4.642 4.556 -0.020 0.000 0.296 41 H C 1.821 177.164 175.328 0.025 0.000 1.079 41 H CA 1.340 57.385 56.048 -0.004 0.000 1.322 41 H CB -0.810 28.940 29.762 -0.019 0.000 1.388 41 H HN 0.680 nan 8.280 nan 0.000 0.538 42 A N 1.174 123.883 122.820 -0.186 0.000 1.898 42 A HA -0.165 4.143 4.320 -0.020 0.000 0.216 42 A C 1.959 179.581 177.584 0.064 0.000 1.181 42 A CA 1.575 53.590 52.037 -0.037 0.000 0.620 42 A CB -0.328 18.578 19.000 -0.156 0.000 0.819 42 A HN 0.486 nan 8.150 nan 0.000 0.442 43 D N -0.370 120.019 120.400 -0.018 0.000 2.149 43 D HA -0.059 4.568 4.640 -0.020 0.000 0.201 43 D C 2.057 178.348 176.300 -0.015 0.000 0.972 43 D CA 1.169 55.147 54.000 -0.037 0.000 0.835 43 D CB -0.147 40.569 40.800 -0.141 0.000 0.966 43 D HN 0.214 nan 8.370 nan 0.000 0.476 44 V N 1.120 121.044 119.914 0.018 0.000 2.427 44 V HA -0.218 3.890 4.120 -0.020 0.000 0.248 44 V C 2.143 178.304 176.094 0.111 0.000 1.051 44 V CA 1.141 63.463 62.300 0.037 0.000 1.048 44 V CB -0.523 31.326 31.823 0.044 0.000 0.666 44 V HN 0.085 nan 8.190 nan 0.000 0.456 45 F N 1.412 121.385 119.950 0.039 0.000 2.075 45 F HA -0.193 4.322 4.527 -0.020 0.000 0.297 45 F C 2.396 178.265 175.800 0.114 0.000 1.113 45 F CA 2.261 60.306 58.000 0.075 0.000 1.218 45 F CB -0.206 38.807 39.000 0.021 0.000 0.984 45 F HN 0.107 nan 8.300 nan 0.000 0.472 46 E N -0.263 120.049 120.200 0.186 0.000 2.118 46 E HA -0.239 4.099 4.350 -0.020 0.000 0.195 46 E C 2.425 179.063 176.600 0.063 0.000 0.992 46 E CA 1.321 57.789 56.400 0.113 0.000 0.804 46 E CB -0.967 28.826 29.700 0.155 0.000 0.741 46 E HN 0.524 nan 8.360 nan 0.000 0.458 47 C N -0.341 118.998 119.300 0.064 0.000 2.429 47 C HA -0.072 4.376 4.460 -0.020 0.000 0.277 47 C C 2.418 177.444 174.990 0.061 0.000 1.262 47 C CA 0.684 59.747 59.018 0.076 0.000 1.733 47 C CB -1.099 26.682 27.740 0.069 0.000 2.010 47 C HN 0.421 nan 8.230 nan 0.000 0.483 48 L N -0.913 120.349 121.223 0.066 0.000 2.109 48 L HA -0.023 4.305 4.340 -0.020 0.000 0.207 48 L C 2.398 179.404 176.870 0.226 0.000 1.086 48 L CA 1.314 56.240 54.840 0.144 0.000 0.760 48 L CB -0.806 41.347 42.059 0.156 0.000 0.910 48 L HN 0.224 nan 8.230 nan 0.000 0.437 49 F N 0.700 120.548 119.950 -0.170 0.000 2.367 49 F HA 0.002 4.517 4.527 -0.021 0.000 0.298 49 F C 2.451 178.129 175.800 -0.204 0.000 1.094 49 F CA 0.567 58.361 58.000 -0.344 0.000 1.409 49 F CB -0.320 38.306 39.000 -0.623 0.000 1.064 49 F HN -0.036 nan 8.300 nan 0.000 0.528 50 A N -0.321 122.502 122.820 0.004 0.000 2.015 50 A HA -0.180 4.127 4.320 -0.020 0.000 0.219 50 A C 2.192 179.727 177.584 -0.081 0.000 1.163 50 A CA 1.715 53.737 52.037 -0.025 0.000 0.646 50 A CB -0.469 18.546 19.000 0.024 0.000 0.806 50 A HN 0.294 nan 8.150 nan 0.000 0.448 51 R N -0.065 120.381 120.500 -0.090 0.000 2.075 51 R HA 0.020 4.347 4.340 -0.020 0.000 0.220 51 R C 1.827 178.021 176.300 -0.177 0.000 1.118 51 R CA 1.635 57.660 56.100 -0.125 0.000 0.986 51 R CB -0.618 29.581 30.300 -0.167 0.000 0.884 51 R HN 0.338 nan 8.270 nan 0.000 0.439 52 E N 0.762 120.824 120.200 -0.230 0.000 2.209 52 E HA -0.173 4.165 4.350 -0.020 0.000 0.196 52 E C 1.552 177.901 176.600 -0.418 0.000 0.993 52 E CA 1.284 57.479 56.400 -0.341 0.000 0.819 52 E CB -0.069 29.270 29.700 -0.602 0.000 0.745 52 E HN 0.338 nan 8.360 nan 0.000 0.477 53 K N -0.233 119.917 120.400 -0.417 0.000 2.103 53 K HA -0.099 4.209 4.320 -0.020 0.000 0.207 53 K C 1.834 178.310 176.600 -0.207 0.000 1.048 53 K CA 1.161 57.246 56.287 -0.336 0.000 0.930 53 K CB -0.101 32.252 32.500 -0.245 0.000 0.716 53 K HN 0.206 nan 8.250 nan 0.000 0.444 54 L N -0.424 120.705 121.223 -0.156 0.000 2.275 54 L HA 0.035 4.363 4.340 -0.020 0.000 0.215 54 L C 0.943 177.760 176.870 -0.089 0.000 1.119 54 L CA 0.538 55.319 54.840 -0.098 0.000 0.790 54 L CB -0.258 41.762 42.059 -0.065 0.000 0.919 54 L HN 0.392 nan 8.230 nan 0.000 0.443 55 G N -1.146 107.584 108.800 -0.116 0.000 2.329 55 G HA2 -0.026 3.922 3.960 -0.020 0.000 0.308 55 G HA3 -0.026 3.922 3.960 -0.020 0.000 0.308 55 G C -0.941 173.918 174.900 -0.068 0.000 1.587 55 G CA -0.547 44.501 45.100 -0.086 0.000 0.978 55 G HN -0.172 nan 8.290 nan 0.000 0.685 56 S N -0.543 115.130 115.700 -0.046 0.000 2.593 56 S HA 0.328 4.786 4.470 -0.020 0.000 0.300 56 S C 1.775 176.454 174.600 0.131 0.000 1.267 56 S CA 1.075 59.294 58.200 0.031 0.000 1.065 56 S CB 0.202 63.449 63.200 0.078 0.000 0.807 56 S HN 1.737 nan 8.310 nan 0.000 0.499 57 T N 2.460 117.161 114.554 0.246 0.000 3.235 57 T HA 0.315 4.653 4.350 -0.020 0.000 0.251 57 T C 0.798 175.655 174.700 0.262 0.000 1.060 57 T CA -0.074 62.185 62.100 0.265 0.000 0.949 57 T CB -0.215 68.830 68.868 0.295 0.000 1.020 57 T HN 0.653 nan 8.240 nan 0.000 0.564 58 G N 0.822 109.790 108.800 0.280 0.000 2.406 58 G HA2 0.478 4.425 3.960 -0.020 0.000 0.251 58 G HA3 0.478 4.425 3.960 -0.020 0.000 0.251 58 G C 0.513 175.462 174.900 0.083 0.000 1.271 58 G CA -0.667 44.513 45.100 0.134 0.000 0.859 58 G HN 0.479 nan 8.290 nan 0.000 0.540 59 L N 1.838 123.078 121.223 0.030 0.000 2.567 59 L HA 0.320 4.648 4.340 -0.020 0.000 0.225 59 L C 1.404 178.296 176.870 0.035 0.000 1.119 59 L CA 0.679 55.549 54.840 0.050 0.000 0.871 59 L CB -0.593 41.507 42.059 0.069 0.000 1.036 59 L HN 0.910 nan 8.230 nan 0.000 0.459 60 G N -0.077 108.731 108.800 0.014 0.000 2.697 60 G HA2 -0.135 3.813 3.960 -0.020 0.000 0.686 60 G HA3 -0.135 3.813 3.960 -0.020 0.000 0.686 60 G C -0.198 174.700 174.900 -0.004 0.000 1.179 60 G CA -0.631 44.477 45.100 0.014 0.000 0.765 60 G HN 0.254 nan 8.290 nan 0.000 0.649 61 Q N -1.282 118.516 119.800 -0.004 0.000 2.481 61 Q HA -0.001 4.327 4.340 -0.020 0.000 0.283 61 Q C 1.595 177.572 176.000 -0.038 0.000 1.292 61 Q CA 2.194 57.992 55.803 -0.008 0.000 0.819 61 Q CB -1.567 27.176 28.738 0.009 0.000 1.202 61 Q HN 2.891 nan 8.270 nan 0.000 0.446 62 G N -2.207 106.558 108.800 -0.058 0.000 2.168 62 G HA2 -0.318 3.630 3.960 -0.020 0.000 0.263 62 G HA3 -0.318 3.630 3.960 -0.020 0.000 0.263 62 G C 0.226 175.013 174.900 -0.188 0.000 0.977 62 G CA 0.249 45.291 45.100 -0.098 0.000 0.659 62 G HN 0.478 nan 8.290 nan 0.000 0.533 63 V N -0.120 119.666 119.914 -0.213 0.000 2.881 63 V HA 0.976 5.084 4.120 -0.020 0.000 0.316 63 V C 0.457 176.342 176.094 -0.348 0.000 1.070 63 V CA -0.046 62.045 62.300 -0.348 0.000 0.976 63 V CB 1.801 33.387 31.823 -0.395 0.000 1.038 63 V HN 1.554 nan 8.190 nan 0.000 0.446 64 A N 3.144 125.716 122.820 -0.413 0.000 2.612 64 A HA 0.874 5.182 4.320 -0.020 0.000 0.293 64 A C -1.083 176.434 177.584 -0.111 0.000 1.075 64 A CA -0.489 51.362 52.037 -0.311 0.000 0.680 64 A CB 1.662 20.180 19.000 -0.804 0.000 1.279 64 A HN 1.211 nan 8.150 nan 0.000 0.411 65 I N -1.417 119.212 120.570 0.098 0.000 2.871 65 I HA 0.405 4.562 4.170 -0.020 0.000 0.284 65 I C -2.985 173.354 176.117 0.370 0.000 1.390 65 I CA -1.973 59.480 61.300 0.254 0.000 0.958 65 I CB 1.159 39.318 38.000 0.266 0.000 1.618 65 I HN 0.113 nan 8.210 nan 0.000 0.595 66 P HA 0.177 nan 4.420 nan 0.000 0.268 66 P C -0.769 176.670 177.300 0.231 0.000 1.205 66 P CA 0.726 63.958 63.100 0.220 0.000 0.771 66 P CB 0.388 32.102 31.700 0.023 0.000 0.858 67 H N 0.188 119.327 119.070 0.115 0.000 3.017 67 H HA 0.821 5.366 4.556 -0.019 0.000 0.346 67 H C -0.970 174.401 175.328 0.073 0.000 1.286 67 H CA -1.230 54.869 56.048 0.085 0.000 1.120 67 H CB 1.433 31.252 29.762 0.094 0.000 1.860 67 H HN 0.605 nan 8.280 nan 0.000 0.542 68 G N 0.523 109.409 108.800 0.143 0.000 2.673 68 G HA2 0.514 4.462 3.960 -0.020 0.000 0.292 68 G HA3 0.514 4.462 3.960 -0.020 0.000 0.292 68 G C -1.481 173.472 174.900 0.089 0.000 1.450 68 G CA -1.137 44.014 45.100 0.085 0.000 0.837 68 G HN 0.632 nan 8.290 nan 0.000 0.505 69 R N -0.537 120.016 120.500 0.087 0.000 2.832 69 R HA 0.793 5.121 4.340 -0.020 0.000 0.271 69 R C -1.270 175.117 176.300 0.144 0.000 0.996 69 R CA -1.044 55.101 56.100 0.074 0.000 0.977 69 R CB 2.337 32.663 30.300 0.044 0.000 1.168 69 R HN 0.720 nan 8.270 nan 0.000 0.482 70 H N -0.992 118.087 119.070 0.015 0.000 3.151 70 H HA 0.223 4.767 4.556 -0.021 0.000 0.333 70 H C -0.104 175.238 175.328 0.023 0.000 1.093 70 H CA 0.264 56.325 56.048 0.021 0.000 1.342 70 H CB 1.690 31.465 29.762 0.023 0.000 1.983 70 H HN 0.719 nan 8.280 nan 0.000 0.503 71 A N 2.903 125.570 122.820 -0.255 0.000 2.032 71 A HA -0.114 4.194 4.320 -0.020 0.000 0.221 71 A C 2.241 179.877 177.584 0.086 0.000 1.165 71 A CA 1.905 53.894 52.037 -0.081 0.000 0.645 71 A CB -0.916 17.994 19.000 -0.149 0.000 0.807 71 A HN 0.820 nan 8.150 nan 0.000 0.453 72 G N -1.230 107.766 108.800 0.325 0.000 2.650 72 G HA2 0.265 4.213 3.960 -0.020 0.000 0.214 72 G HA3 0.265 4.213 3.960 -0.020 0.000 0.214 72 G C 0.416 175.409 174.900 0.155 0.000 1.136 72 G CA 0.668 45.924 45.100 0.260 0.000 0.789 72 G HN 0.297 nan 8.290 nan 0.000 0.536 73 V N 1.207 121.215 119.914 0.156 0.000 2.432 73 V HA 0.303 4.411 4.120 -0.020 0.000 0.275 73 V C 0.565 176.708 176.094 0.081 0.000 1.043 73 V CA -0.492 61.865 62.300 0.096 0.000 0.925 73 V CB 1.667 33.542 31.823 0.087 0.000 0.985 73 V HN 0.041 nan 8.190 nan 0.000 0.466 74 K N 2.745 123.187 120.400 0.070 0.000 2.360 74 K HA 0.243 4.551 4.320 -0.020 0.000 0.196 74 K C 0.310 176.953 176.600 0.072 0.000 1.049 74 K CA 0.248 56.576 56.287 0.067 0.000 1.049 74 K CB 0.799 33.333 32.500 0.056 0.000 0.881 74 K HN 0.749 nan 8.250 nan 0.000 0.542 75 Q N 0.030 119.874 119.800 0.073 0.000 2.284 75 Q HA 0.520 4.848 4.340 -0.020 0.000 0.269 75 Q C -1.503 174.547 176.000 0.083 0.000 1.026 75 Q CA -0.452 55.400 55.803 0.081 0.000 0.831 75 Q CB 2.117 30.898 28.738 0.070 0.000 1.322 75 Q HN 0.114 nan 8.270 nan 0.000 0.419 76 A N 2.315 125.196 122.820 0.101 0.000 2.520 76 A HA 0.421 4.729 4.320 -0.020 0.000 0.235 76 A C -0.061 177.582 177.584 0.098 0.000 1.065 76 A CA 0.773 52.865 52.037 0.092 0.000 0.764 76 A CB 0.702 19.780 19.000 0.131 0.000 1.002 76 A HN 0.634 nan 8.150 nan 0.000 0.502 77 T N 0.126 114.734 114.554 0.090 0.000 2.923 77 T HA 0.671 5.009 4.350 -0.020 0.000 0.311 77 T C -0.154 174.593 174.700 0.079 0.000 1.183 77 T CA 0.282 62.441 62.100 0.098 0.000 1.020 77 T CB 1.459 70.367 68.868 0.067 0.000 1.165 77 T HN 1.719 nan 8.240 nan 0.000 0.482 78 G N 0.888 109.734 108.800 0.076 0.000 2.788 78 G HA2 0.913 4.861 3.960 -0.020 0.000 0.293 78 G HA3 0.913 4.861 3.960 -0.020 0.000 0.293 78 G C -1.413 173.381 174.900 -0.176 0.000 1.392 78 G CA -0.206 44.869 45.100 -0.040 0.000 0.810 78 G HN 1.172 nan 8.290 nan 0.000 0.508 79 A N -1.222 121.352 122.820 -0.409 0.000 2.610 79 A HA 0.787 5.095 4.320 -0.020 0.000 0.291 79 A C -2.261 175.063 177.584 -0.432 0.000 1.086 79 A CA -0.562 51.292 52.037 -0.304 0.000 0.677 79 A CB 1.630 20.482 19.000 -0.247 0.000 1.278 79 A HN 1.594 nan 8.150 nan 0.000 0.414 80 F N 0.675 120.427 119.950 -0.330 0.000 2.547 80 F HA 0.803 5.321 4.527 -0.015 0.000 0.316 80 F C -1.131 174.604 175.800 -0.110 0.000 1.121 80 F CA -0.834 57.026 58.000 -0.233 0.000 0.911 80 F CB 1.456 40.399 39.000 -0.095 0.000 1.179 80 F HN 0.479 nan 8.300 nan 0.000 0.443 81 I N 6.018 126.090 120.570 -0.831 0.000 2.498 81 I HA 0.467 4.625 4.170 -0.020 0.000 0.290 81 I C -0.724 175.015 176.117 -0.631 0.000 1.032 81 I CA -0.916 60.067 61.300 -0.528 0.000 1.073 81 I CB 2.037 39.843 38.000 -0.323 0.000 1.251 81 I HN 0.450 nan 8.210 nan 0.000 0.426 82 R N 4.217 124.538 120.500 -0.298 0.000 2.337 82 R HA 0.385 4.713 4.340 -0.020 0.000 0.319 82 R C -0.581 175.661 176.300 -0.097 0.000 0.954 82 R CA -0.407 55.595 56.100 -0.163 0.000 0.840 82 R CB 1.861 32.168 30.300 0.013 0.000 1.164 82 R HN 0.790 nan 8.270 nan 0.000 0.472 83 T N 0.110 114.606 114.554 -0.096 0.000 2.913 83 T HA 0.169 4.507 4.350 -0.020 0.000 0.297 83 T C 1.250 175.935 174.700 -0.024 0.000 1.029 83 T CA -0.637 61.432 62.100 -0.052 0.000 1.104 83 T CB 1.949 70.791 68.868 -0.042 0.000 0.964 83 T HN 0.603 nan 8.240 nan 0.000 0.532 84 R N 0.551 121.044 120.500 -0.012 0.000 2.092 84 R HA 0.035 4.362 4.340 -0.020 0.000 0.231 84 R C 0.125 176.425 176.300 0.000 0.000 1.119 84 R CA 1.094 57.192 56.100 -0.002 0.000 0.970 84 R CB 0.186 30.486 30.300 0.000 0.000 0.864 84 R HN 0.738 nan 8.270 nan 0.000 0.440 85 E N -0.700 119.501 120.200 0.001 0.000 2.317 85 E HA 0.382 4.720 4.350 -0.020 0.000 0.270 85 E C -2.646 173.958 176.600 0.007 0.000 0.885 85 E CA -2.643 53.760 56.400 0.006 0.000 0.760 85 E CB 2.182 31.889 29.700 0.011 0.000 1.227 85 E HN -0.076 nan 8.360 nan 0.000 0.434 86 P HA 0.090 nan 4.420 nan 0.000 0.269 86 P C -1.037 176.286 177.300 0.038 0.000 1.215 86 P CA -0.206 62.901 63.100 0.012 0.000 0.780 86 P CB 0.579 32.286 31.700 0.011 0.000 0.898 87 V N 2.063 122.016 119.914 0.066 0.000 2.540 87 V HA 0.488 4.596 4.120 -0.020 0.000 0.302 87 V C 0.693 176.889 176.094 0.169 0.000 1.035 87 V CA -0.633 61.739 62.300 0.121 0.000 0.873 87 V CB 1.774 33.703 31.823 0.177 0.000 0.992 87 V HN 0.728 nan 8.190 nan 0.000 0.428 88 G N 2.661 111.538 108.800 0.128 0.000 2.307 88 G HA2 0.170 4.118 3.960 -0.020 0.000 0.271 88 G HA3 0.170 4.118 3.960 -0.020 0.000 0.271 88 G C -0.130 174.871 174.900 0.168 0.000 1.191 88 G CA 0.278 45.449 45.100 0.118 0.000 1.024 88 G HN 0.670 nan 8.290 nan 0.000 0.441 89 F N 0.759 120.719 119.950 0.017 0.000 2.661 89 F HA 0.191 4.707 4.527 -0.018 0.000 0.306 89 F C 0.796 176.598 175.800 0.003 0.000 1.094 89 F CA -0.604 57.411 58.000 0.025 0.000 1.254 89 F CB 0.270 39.291 39.000 0.034 0.000 1.040 89 F HN 0.634 nan 8.300 nan 0.000 0.562 90 D N -0.074 120.372 120.400 0.076 0.000 2.911 90 D HA -0.217 4.410 4.640 -0.020 0.000 0.227 90 D C 0.507 176.853 176.300 0.077 0.000 1.164 90 D CA 0.596 54.610 54.000 0.022 0.000 0.782 90 D CB -1.328 39.429 40.800 -0.072 0.000 1.094 90 D HN 0.317 nan 8.370 nan 0.000 0.425 91 A N -0.014 122.894 122.820 0.147 0.000 2.492 91 A HA 0.329 4.637 4.320 -0.020 0.000 0.236 91 A C -0.789 176.840 177.584 0.075 0.000 1.078 91 A CA -0.488 51.631 52.037 0.137 0.000 0.773 91 A CB 0.254 19.326 19.000 0.120 0.000 1.023 91 A HN 0.032 nan 8.150 nan 0.000 0.504 92 P HA -0.084 nan 4.420 nan 0.000 0.222 92 P C 0.111 177.432 177.300 0.034 0.000 1.147 92 P CA 1.687 64.814 63.100 0.044 0.000 0.790 92 P CB 0.071 31.799 31.700 0.046 0.000 0.780 93 D N -3.404 117.017 120.400 0.035 0.000 2.433 93 D HA 0.211 4.839 4.640 -0.020 0.000 0.211 93 D C 1.372 177.688 176.300 0.026 0.000 1.114 93 D CA 0.227 54.243 54.000 0.027 0.000 0.837 93 D CB -0.556 40.258 40.800 0.024 0.000 0.984 93 D HN 0.128 nan 8.370 nan 0.000 0.505 94 G N 0.237 109.057 108.800 0.032 0.000 2.199 94 G HA2 -0.310 3.638 3.960 -0.020 0.000 0.254 94 G HA3 -0.310 3.638 3.960 -0.020 0.000 0.254 94 G C 0.152 175.072 174.900 0.034 0.000 0.982 94 G CA 0.184 45.303 45.100 0.031 0.000 0.632 94 G HN 0.445 nan 8.290 nan 0.000 0.529 95 K N 1.916 122.336 120.400 0.033 0.000 2.143 95 K HA 0.485 4.792 4.320 -0.020 0.000 0.272 95 K C -1.944 174.681 176.600 0.040 0.000 1.001 95 K CA -1.576 54.729 56.287 0.029 0.000 0.915 95 K CB 1.645 34.155 32.500 0.017 0.000 1.047 95 K HN 0.146 nan 8.250 nan 0.000 0.458 96 P HA 0.014 nan 4.420 nan 0.000 0.273 96 P C -0.597 176.712 177.300 0.015 0.000 1.250 96 P CA -0.439 62.696 63.100 0.058 0.000 0.793 96 P CB 0.665 32.395 31.700 0.050 0.000 1.011 97 V N -2.788 117.125 119.914 -0.002 0.000 2.715 97 V HA 0.577 4.685 4.120 -0.020 0.000 0.310 97 V C 0.381 176.403 176.094 -0.119 0.000 1.054 97 V CA -0.316 61.908 62.300 -0.128 0.000 0.928 97 V CB 1.543 33.146 31.823 -0.366 0.000 1.007 97 V HN 0.518 nan 8.190 nan 0.000 0.437 98 S N 3.399 119.013 115.700 -0.144 0.000 2.604 98 S HA 0.483 4.940 4.470 -0.020 0.000 0.235 98 S C 0.051 174.537 174.600 -0.190 0.000 1.043 98 S CA -0.176 57.950 58.200 -0.123 0.000 0.997 98 S CB 0.033 63.195 63.200 -0.064 0.000 0.956 98 S HN 0.652 nan 8.310 nan 0.000 0.535 99 L N 2.607 123.674 121.223 -0.259 0.000 2.342 99 L HA 0.589 4.917 4.340 -0.020 0.000 0.276 99 L C -1.584 174.992 176.870 -0.489 0.000 0.997 99 L CA -0.519 54.110 54.840 -0.351 0.000 0.838 99 L CB 1.375 43.333 42.059 -0.169 0.000 1.224 99 L HN 0.071 nan 8.230 nan 0.000 0.416 100 I N 3.420 123.615 120.570 -0.626 0.000 2.418 100 I HA 0.350 4.508 4.170 -0.020 0.000 0.287 100 I C -0.632 175.276 176.117 -0.347 0.000 1.008 100 I CA -0.185 60.842 61.300 -0.455 0.000 1.104 100 I CB 1.669 39.455 38.000 -0.358 0.000 1.264 100 I HN 0.254 nan 8.210 nan 0.000 0.438 101 F N 7.811 127.681 119.950 -0.134 0.000 2.402 101 F HA 0.696 5.213 4.527 -0.016 0.000 0.355 101 F C -0.647 175.196 175.800 0.071 0.000 1.123 101 F CA -0.851 57.231 58.000 0.136 0.000 1.021 101 F CB 0.745 39.995 39.000 0.418 0.000 1.160 101 F HN 0.207 nan 8.300 nan 0.000 0.451 102 I N 6.583 127.105 120.570 -0.081 0.000 2.392 102 I HA 0.449 4.607 4.170 -0.020 0.000 0.295 102 I C -1.101 175.070 176.117 0.089 0.000 0.985 102 I CA -0.740 60.565 61.300 0.007 0.000 1.221 102 I CB 1.589 39.499 38.000 -0.150 0.000 1.366 102 I HN 0.467 nan 8.210 nan 0.000 0.467 103 L N 6.870 128.219 121.223 0.211 0.000 2.409 103 L HA 0.593 4.921 4.340 -0.020 0.000 0.272 103 L C -1.623 175.327 176.870 0.133 0.000 0.980 103 L CA -0.310 54.660 54.840 0.218 0.000 0.826 103 L CB 1.541 43.779 42.059 0.298 0.000 1.268 103 L HN 0.507 nan 8.230 nan 0.000 0.407 104 L N 6.207 127.473 121.223 0.072 0.000 2.298 104 L HA 0.713 5.041 4.340 -0.020 0.000 0.284 104 L C -0.745 176.127 176.870 0.004 0.000 1.013 104 L CA -0.821 54.043 54.840 0.040 0.000 0.824 104 L CB 1.816 43.887 42.059 0.020 0.000 1.221 104 L HN 0.598 nan 8.230 nan 0.000 0.418 105 V N 2.822 122.702 119.914 -0.057 0.000 2.815 105 V HA 0.726 4.834 4.120 -0.020 0.000 0.314 105 V C -2.539 173.492 176.094 -0.106 0.000 1.064 105 V CA -2.165 60.018 62.300 -0.196 0.000 0.952 105 V CB 1.539 32.957 31.823 -0.676 0.000 1.020 105 V HN 0.507 nan 8.190 nan 0.000 0.439 106 P HA 0.187 nan 4.420 nan 0.000 0.272 106 P C -0.594 176.744 177.300 0.064 0.000 1.240 106 P CA -0.135 62.997 63.100 0.053 0.000 0.791 106 P CB 0.817 32.576 31.700 0.099 0.000 0.978 107 E N 1.061 121.301 120.200 0.067 0.000 2.026 107 E HA 0.072 4.410 4.350 -0.020 0.000 0.253 107 E C 0.062 176.712 176.600 0.083 0.000 1.056 107 E CA -0.062 56.377 56.400 0.064 0.000 0.927 107 E CB -0.418 29.292 29.700 0.017 0.000 1.172 107 E HN 0.446 nan 8.360 nan 0.000 0.445 108 N N 1.305 120.087 118.700 0.137 0.000 2.539 108 N HA -0.000 4.728 4.740 -0.020 0.000 0.326 108 N C -0.038 175.520 175.510 0.080 0.000 0.622 108 N CA 0.110 53.218 53.050 0.098 0.000 1.237 108 N CB 0.089 38.625 38.487 0.081 0.000 1.806 108 N HN 0.084 nan 8.380 nan 0.000 1.552 109 A N 0.739 123.607 122.820 0.080 0.000 3.215 109 A HA 0.485 4.792 4.320 -0.020 0.000 0.269 109 A C 0.740 178.134 177.584 -0.317 0.000 1.517 109 A CA -0.178 51.790 52.037 -0.115 0.000 1.221 109 A CB -1.057 17.832 19.000 -0.184 0.000 1.160 109 A HN 0.380 nan 8.150 nan 0.000 0.620 110 T N 0.531 115.083 114.554 -0.003 0.000 2.597 110 T HA -0.230 4.108 4.350 -0.020 0.000 0.267 110 T C 2.187 176.862 174.700 -0.042 0.000 1.053 110 T CA 2.214 64.387 62.100 0.122 0.000 1.165 110 T CB -0.531 68.403 68.868 0.110 0.000 0.863 110 T HN 0.713 nan 8.240 nan 0.000 0.427 111 G N 0.948 109.708 108.800 -0.066 0.000 2.547 111 G HA2 -0.346 3.602 3.960 -0.020 0.000 0.221 111 G HA3 -0.346 3.602 3.960 -0.020 0.000 0.221 111 G C 1.373 176.208 174.900 -0.109 0.000 1.140 111 G CA 1.367 46.428 45.100 -0.066 0.000 0.760 111 G HN 0.658 nan 8.290 nan 0.000 0.583 112 E N -0.301 119.768 120.200 -0.217 0.000 2.153 112 E HA -0.194 4.144 4.350 -0.020 0.000 0.194 112 E C 2.193 178.690 176.600 -0.172 0.000 0.988 112 E CA 0.819 57.088 56.400 -0.219 0.000 0.811 112 E CB -0.117 29.411 29.700 -0.286 0.000 0.746 112 E HN 0.608 nan 8.360 nan 0.000 0.466 113 H N 0.514 119.580 119.070 -0.006 0.000 2.357 113 H HA -0.081 4.463 4.556 -0.021 0.000 0.301 113 H C 2.371 177.674 175.328 -0.040 0.000 1.082 113 H CA 1.165 57.205 56.048 -0.013 0.000 1.342 113 H CB -0.378 29.387 29.762 0.004 0.000 1.389 113 H HN 0.239 nan 8.280 nan 0.000 0.511 114 L N 0.922 122.185 121.223 0.067 0.000 2.187 114 L HA -0.159 4.168 4.340 -0.020 0.000 0.213 114 L C 2.351 179.209 176.870 -0.020 0.000 1.100 114 L CA 1.006 55.851 54.840 0.009 0.000 0.765 114 L CB -0.306 41.755 42.059 0.005 0.000 0.904 114 L HN 0.150 nan 8.230 nan 0.000 0.437 115 E N 0.191 120.376 120.200 -0.024 0.000 2.047 115 E HA -0.131 4.207 4.350 -0.020 0.000 0.191 115 E C 2.497 179.064 176.600 -0.054 0.000 0.987 115 E CA 1.074 57.449 56.400 -0.041 0.000 0.799 115 E CB -0.550 29.124 29.700 -0.044 0.000 0.752 115 E HN 0.310 nan 8.360 nan 0.000 0.449 116 V N 1.937 121.828 119.914 -0.038 0.000 2.295 116 V HA -0.242 3.866 4.120 -0.020 0.000 0.246 116 V C 2.610 178.629 176.094 -0.125 0.000 1.049 116 V CA 1.457 63.717 62.300 -0.067 0.000 1.024 116 V CB -0.581 31.238 31.823 -0.006 0.000 0.648 116 V HN 0.170 nan 8.190 nan 0.000 0.447 117 L N -0.241 120.922 121.223 -0.100 0.000 2.017 117 L HA -0.190 4.138 4.340 -0.020 0.000 0.208 117 L C 2.752 179.557 176.870 -0.108 0.000 1.073 117 L CA 1.977 56.741 54.840 -0.126 0.000 0.745 117 L CB -0.684 41.286 42.059 -0.149 0.000 0.894 117 L HN 0.402 nan 8.230 nan 0.000 0.432 118 S N -0.503 115.147 115.700 -0.084 0.000 2.370 118 S HA -0.182 4.276 4.470 -0.020 0.000 0.226 118 S C 2.139 176.680 174.600 -0.099 0.000 1.033 118 S CA 1.248 59.406 58.200 -0.069 0.000 1.011 118 S CB -0.011 63.158 63.200 -0.051 0.000 0.852 118 S HN 0.216 nan 8.310 nan 0.000 0.457 119 K N 1.064 121.389 120.400 -0.125 0.000 2.026 119 K HA 0.046 4.354 4.320 -0.020 0.000 0.208 119 K C 2.166 178.618 176.600 -0.247 0.000 1.048 119 K CA 1.092 57.285 56.287 -0.158 0.000 0.929 119 K CB -1.008 31.403 32.500 -0.149 0.000 0.713 119 K HN 0.424 nan 8.250 nan 0.000 0.439 120 L N 0.621 121.653 121.223 -0.318 0.000 2.012 120 L HA -0.219 4.108 4.340 -0.020 0.000 0.210 120 L C 2.550 179.114 176.870 -0.511 0.000 1.073 120 L CA 1.518 56.030 54.840 -0.546 0.000 0.748 120 L CB -0.684 41.053 42.059 -0.536 0.000 0.891 120 L HN 0.123 nan 8.230 nan 0.000 0.431 121 A N 0.241 122.962 122.820 -0.164 0.000 1.948 121 A HA -0.177 4.131 4.320 -0.020 0.000 0.220 121 A C 2.392 179.953 177.584 -0.038 0.000 1.177 121 A CA 1.875 53.923 52.037 0.018 0.000 0.636 121 A CB -1.312 17.710 19.000 0.036 0.000 0.815 121 A HN 0.488 nan 8.150 nan 0.000 0.449 122 G N -0.317 108.413 108.800 -0.116 0.000 2.421 122 G HA2 -0.248 3.700 3.960 -0.020 0.000 0.216 122 G HA3 -0.248 3.700 3.960 -0.020 0.000 0.216 122 G C 1.678 176.505 174.900 -0.122 0.000 1.171 122 G CA 1.098 46.140 45.100 -0.096 0.000 0.775 122 G HN 0.581 nan 8.290 nan 0.000 0.543 123 K N -0.370 119.875 120.400 -0.257 0.000 2.063 123 K HA -0.052 4.256 4.320 -0.020 0.000 0.208 123 K C 2.191 178.710 176.600 -0.135 0.000 1.048 123 K CA 1.178 57.300 56.287 -0.274 0.000 0.928 123 K CB -0.315 31.895 32.500 -0.483 0.000 0.713 123 K HN 0.315 nan 8.250 nan 0.000 0.442 124 F N 1.280 121.216 119.950 -0.023 0.000 2.451 124 F HA -0.095 4.426 4.527 -0.011 0.000 0.299 124 F C 2.474 178.275 175.800 0.001 0.000 1.101 124 F CA 0.846 58.846 58.000 0.000 0.000 1.436 124 F CB -0.826 38.180 39.000 0.009 0.000 1.074 124 F HN 0.028 nan 8.300 nan 0.000 0.553 125 S N -1.148 114.639 115.700 0.145 0.000 2.561 125 S HA -0.019 4.439 4.470 -0.020 0.000 0.225 125 S C 0.688 175.325 174.600 0.062 0.000 0.977 125 S CA -0.072 58.181 58.200 0.088 0.000 0.926 125 S CB -0.549 62.681 63.200 0.049 0.000 0.769 125 S HN 0.402 nan 8.310 nan 0.000 0.533 126 Q N 1.276 121.112 119.800 0.060 0.000 2.296 126 Q HA 0.331 4.659 4.340 -0.020 0.000 0.257 126 Q C 0.737 176.769 176.000 0.054 0.000 0.942 126 Q CA -0.433 55.394 55.803 0.040 0.000 0.939 126 Q CB 1.556 30.304 28.738 0.017 0.000 1.198 126 Q HN 0.331 nan 8.270 nan 0.000 0.429 127 K N 1.582 122.007 120.400 0.041 0.000 2.032 127 K HA -0.224 4.084 4.320 -0.020 0.000 0.209 127 K C 1.855 178.480 176.600 0.041 0.000 1.048 127 K CA 2.135 58.447 56.287 0.041 0.000 0.927 127 K CB 0.054 32.571 32.500 0.029 0.000 0.712 127 K HN 0.669 nan 8.250 nan 0.000 0.441 128 S N 0.440 116.159 115.700 0.032 0.000 2.402 128 S HA -0.119 4.339 4.470 -0.020 0.000 0.229 128 S C 1.991 176.612 174.600 0.036 0.000 1.021 128 S CA 1.095 59.311 58.200 0.028 0.000 0.974 128 S CB -0.468 62.742 63.200 0.017 0.000 0.800 128 S HN 0.322 nan 8.310 nan 0.000 0.484 129 I N 1.583 122.179 120.570 0.044 0.000 2.286 129 I HA -0.100 4.058 4.170 -0.020 0.000 0.245 129 I C 2.996 179.175 176.117 0.103 0.000 1.104 129 I CA 1.013 62.348 61.300 0.057 0.000 1.397 129 I CB -0.228 37.801 38.000 0.048 0.000 1.072 129 I HN 0.237 nan 8.210 nan 0.000 0.417 130 R N 0.620 121.192 120.500 0.120 0.000 2.092 130 R HA -0.145 4.183 4.340 -0.020 0.000 0.231 130 R C 2.083 178.435 176.300 0.086 0.000 1.119 130 R CA 1.187 57.363 56.100 0.127 0.000 0.970 130 R CB -0.264 30.096 30.300 0.100 0.000 0.864 130 R HN 0.442 nan 8.270 nan 0.000 0.440 131 E N 0.208 120.445 120.200 0.063 0.000 2.110 131 E HA -0.122 4.216 4.350 -0.020 0.000 0.193 131 E C 2.029 178.658 176.600 0.049 0.000 0.988 131 E CA 1.231 57.660 56.400 0.048 0.000 0.804 131 E CB 0.086 29.807 29.700 0.035 0.000 0.745 131 E HN 0.178 nan 8.360 nan 0.000 0.458 132 S N 0.872 116.602 115.700 0.050 0.000 2.355 132 S HA -0.082 4.376 4.470 -0.020 0.000 0.222 132 S C 1.970 176.605 174.600 0.057 0.000 1.031 132 S CA 0.693 58.919 58.200 0.043 0.000 0.993 132 S CB -0.149 63.069 63.200 0.030 0.000 0.859 132 S HN 0.185 nan 8.310 nan 0.000 0.453 133 L N 0.864 122.136 121.223 0.083 0.000 2.261 133 L HA -0.062 4.266 4.340 -0.020 0.000 0.216 133 L C 2.087 179.039 176.870 0.137 0.000 1.114 133 L CA 0.686 55.599 54.840 0.123 0.000 0.777 133 L CB -0.352 41.826 42.059 0.199 0.000 0.910 133 L HN 0.329 nan 8.230 nan 0.000 0.440 134 M N -1.350 118.307 119.600 0.096 0.000 2.541 134 M HA 0.011 4.479 4.480 -0.020 0.000 0.252 134 M C 2.060 178.394 176.300 0.057 0.000 1.125 134 M CA 1.220 56.564 55.300 0.073 0.000 1.091 134 M CB -0.670 31.961 32.600 0.051 0.000 1.420 134 M HN 0.377 nan 8.290 nan 0.000 0.486 135 T N -2.681 111.905 114.554 0.052 0.000 2.987 135 T HA 0.182 4.520 4.350 -0.020 0.000 0.248 135 T C 0.759 175.482 174.700 0.038 0.000 0.997 135 T CA -0.020 62.104 62.100 0.039 0.000 1.013 135 T CB -0.770 68.116 68.868 0.030 0.000 1.077 135 T HN 0.116 nan 8.240 nan 0.000 0.483 136 V N 2.070 122.008 119.914 0.040 0.000 2.843 136 V HA 0.243 4.350 4.120 -0.020 0.000 0.305 136 V C 1.126 177.242 176.094 0.037 0.000 1.120 136 V CA 0.332 62.653 62.300 0.034 0.000 1.254 136 V CB 0.303 32.144 31.823 0.030 0.000 0.901 136 V HN 0.376 nan 8.190 nan 0.000 0.503 137 S N 2.258 117.976 115.700 0.029 0.000 2.421 137 S HA 0.064 4.522 4.470 -0.020 0.000 0.224 137 S C 1.008 175.626 174.600 0.030 0.000 1.035 137 S CA 0.627 58.844 58.200 0.028 0.000 0.953 137 S CB -0.100 63.112 63.200 0.020 0.000 0.810 137 S HN 1.236 nan 8.310 nan 0.000 0.497 138 S N 0.602 116.318 115.700 0.026 0.000 2.690 138 S HA 0.771 5.229 4.470 -0.020 0.000 0.291 138 S C 0.934 175.552 174.600 0.030 0.000 1.138 138 S CA -0.326 57.889 58.200 0.025 0.000 1.013 138 S CB 1.619 64.829 63.200 0.016 0.000 1.053 138 S HN 0.186 nan 8.310 nan 0.000 0.539 139 A N 1.053 123.892 122.820 0.032 0.000 2.014 139 A HA -0.010 4.298 4.320 -0.020 0.000 0.218 139 A C 2.110 179.702 177.584 0.014 0.000 1.163 139 A CA 0.980 53.040 52.037 0.038 0.000 0.652 139 A CB -0.767 18.259 19.000 0.043 0.000 0.808 139 A HN 0.912 nan 8.150 nan 0.000 0.449 140 E N 0.946 121.150 120.200 0.008 0.000 2.077 140 E HA -0.246 4.092 4.350 -0.020 0.000 0.193 140 E C 1.518 178.113 176.600 -0.009 0.000 0.989 140 E CA 1.481 57.880 56.400 -0.002 0.000 0.800 140 E CB -0.637 29.062 29.700 -0.001 0.000 0.746 140 E HN 0.788 nan 8.360 nan 0.000 0.452 141 E N 0.976 121.174 120.200 -0.005 0.000 2.077 141 E HA -0.110 4.228 4.350 -0.020 0.000 0.193 141 E C 2.336 178.920 176.600 -0.028 0.000 0.989 141 E CA 1.179 57.573 56.400 -0.010 0.000 0.800 141 E CB -0.057 29.643 29.700 0.001 0.000 0.746 141 E HN 0.034 nan 8.360 nan 0.000 0.452 142 V N 1.244 121.138 119.914 -0.032 0.000 2.287 142 V HA -0.297 3.811 4.120 -0.020 0.000 0.248 142 V C 2.268 178.289 176.094 -0.122 0.000 1.053 142 V CA 1.893 64.134 62.300 -0.097 0.000 1.027 142 V CB -0.465 31.301 31.823 -0.095 0.000 0.646 142 V HN 0.210 nan 8.190 nan 0.000 0.447 143 R N -0.094 120.366 120.500 -0.067 0.000 2.073 143 R HA -0.125 4.203 4.340 -0.020 0.000 0.234 143 R C 2.479 178.751 176.300 -0.047 0.000 1.134 143 R CA 1.474 57.546 56.100 -0.047 0.000 0.952 143 R CB -0.674 29.614 30.300 -0.019 0.000 0.850 143 R HN 0.537 nan 8.270 nan 0.000 0.433 144 A N 1.287 124.084 122.820 -0.039 0.000 1.908 144 A HA -0.184 4.124 4.320 -0.020 0.000 0.218 144 A C 2.152 179.707 177.584 -0.048 0.000 1.181 144 A CA 1.448 53.463 52.037 -0.036 0.000 0.627 144 A CB -0.539 18.445 19.000 -0.026 0.000 0.818 144 A HN 0.208 nan 8.150 nan 0.000 0.445 145 I N -0.500 120.035 120.570 -0.058 0.000 2.202 145 I HA -0.203 3.955 4.170 -0.020 0.000 0.242 145 I C 2.064 178.123 176.117 -0.096 0.000 1.091 145 I CA 0.993 62.253 61.300 -0.067 0.000 1.368 145 I CB -0.316 37.649 38.000 -0.059 0.000 1.058 145 I HN 0.240 nan 8.210 nan 0.000 0.410 146 L N 0.153 121.306 121.223 -0.117 0.000 2.549 146 L HA -0.053 4.274 4.340 -0.020 0.000 0.229 146 L C 0.693 177.496 176.870 -0.113 0.000 1.158 146 L CA 0.598 55.355 54.840 -0.138 0.000 0.842 146 L CB -0.848 41.147 42.059 -0.106 0.000 0.952 146 L HN 0.297 nan 8.230 nan 0.000 0.452 147 T N 0.000 114.506 114.554 -0.080 0.000 3.816 147 T HA 0.000 4.338 4.350 -0.020 0.000 0.228 147 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 147 T CB 0.000 68.847 68.868 -0.036 0.000 0.612 147 T HN 0.000 nan 8.240 nan 0.000 0.658