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 2opw_1_A DATA FIRST_RESID 2 DATA SEQUENCE ACLSPSQLQK FQQDGFLVLE GFLSAEECVA MQQRIGEIVA EMDVPLHCRT DATA SEQUENCE EFSTQEEEQL RAQGSTDYFL SSGDKIRFFF EKGVFDEKGN FLVPPEKSIN DATA SEQUENCE KIGHALHAHD PVFKSITHSF KVQTLARSLG LQMPVVVQSM YIFKQPHFGG DATA SEQUENCE EVSPHQDASF LYTEPLGRVL GVWIAVEDAT LENGCLWFIP GSHTSGVSRR DATA SEQUENCE MVRAPXXXXP GTSFLGSEPA RDNSLFVPTP VQRGALVLIH GEVVHKSKQN DATA SEQUENCE LSDRSRQAYT FHLMEASGTT WSPENWLQPT AELPFPQLYT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 2 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 3 C N 0.336 119.639 119.300 0.005 0.000 2.880 3 C HA 0.718 5.180 4.460 0.003 0.000 0.320 3 C C -1.358 173.628 174.990 -0.007 0.000 1.176 3 C CA -0.695 58.315 59.018 -0.013 0.000 1.390 3 C CB 0.077 27.796 27.740 -0.036 0.000 1.846 3 C HN 0.834 nan 8.230 nan 0.000 0.478 4 L N 5.481 126.691 121.223 -0.020 0.000 2.281 4 L HA 0.381 4.723 4.340 0.003 0.000 0.285 4 L C 1.061 177.920 176.870 -0.018 0.000 1.074 4 L CA 0.134 54.957 54.840 -0.027 0.000 0.817 4 L CB 1.279 43.307 42.059 -0.052 0.000 1.168 4 L HN 0.941 nan 8.230 nan 0.000 0.434 5 S N 3.812 119.503 115.700 -0.015 0.000 2.579 5 S HA 0.209 4.681 4.470 0.003 0.000 0.275 5 S C -1.431 173.163 174.600 -0.010 0.000 1.345 5 S CA -1.085 57.109 58.200 -0.011 0.000 1.031 5 S CB 0.805 63.999 63.200 -0.010 0.000 0.892 5 S HN 0.506 nan 8.310 nan 0.000 0.529 6 P HA -0.130 nan 4.420 nan 0.000 0.221 6 P C 1.472 178.769 177.300 -0.005 0.000 1.145 6 P CA 1.567 64.665 63.100 -0.003 0.000 0.795 6 P CB -0.302 31.397 31.700 -0.002 0.000 0.775 7 S N -0.990 114.704 115.700 -0.010 0.000 2.425 7 S HA -0.074 4.398 4.470 0.003 0.000 0.225 7 S C 2.116 176.703 174.600 -0.022 0.000 1.024 7 S CA 0.277 58.467 58.200 -0.016 0.000 0.951 7 S CB -0.940 62.250 63.200 -0.018 0.000 0.796 7 S HN 0.148 nan 8.310 nan 0.000 0.498 8 Q N 0.210 119.997 119.800 -0.022 0.000 2.119 8 Q HA 0.020 4.362 4.340 0.003 0.000 0.201 8 Q C 2.043 178.040 176.000 -0.005 0.000 0.972 8 Q CA 1.137 56.922 55.803 -0.030 0.000 0.847 8 Q CB -0.342 28.374 28.738 -0.038 0.000 0.903 8 Q HN 0.393 nan 8.270 nan 0.000 0.433 9 L N 1.397 122.625 121.223 0.008 0.000 2.017 9 L HA -0.236 4.106 4.340 0.003 0.000 0.208 9 L C 2.524 179.440 176.870 0.076 0.000 1.073 9 L CA 2.065 56.937 54.840 0.052 0.000 0.745 9 L CB -0.818 41.261 42.059 0.033 0.000 0.894 9 L HN 0.312 nan 8.230 nan 0.000 0.432 10 Q N -1.063 118.753 119.800 0.026 0.000 2.119 10 Q HA -0.259 4.083 4.340 0.003 0.000 0.201 10 Q C 2.203 178.188 176.000 -0.025 0.000 0.972 10 Q CA 1.738 57.544 55.803 0.004 0.000 0.847 10 Q CB -0.517 28.215 28.738 -0.010 0.000 0.903 10 Q HN 0.423 nan 8.270 nan 0.000 0.433 11 K N -0.149 120.230 120.400 -0.036 0.000 2.057 11 K HA -0.171 4.151 4.320 0.003 0.000 0.207 11 K C 1.845 178.365 176.600 -0.134 0.000 1.049 11 K CA 1.314 57.544 56.287 -0.095 0.000 0.931 11 K CB -0.207 32.229 32.500 -0.107 0.000 0.714 11 K HN 0.268 nan 8.250 nan 0.000 0.440 12 F N 2.194 122.012 119.950 -0.220 0.000 2.134 12 F HA -0.181 4.347 4.527 0.003 0.000 0.299 12 F C 2.018 177.698 175.800 -0.200 0.000 1.097 12 F CA 1.661 59.511 58.000 -0.250 0.000 1.264 12 F CB -0.163 38.730 39.000 -0.179 0.000 1.001 12 F HN 0.111 nan 8.300 nan 0.000 0.479 13 Q N -0.443 119.233 119.800 -0.208 0.000 2.172 13 Q HA -0.190 4.152 4.340 0.003 0.000 0.200 13 Q C 2.204 178.150 176.000 -0.090 0.000 0.964 13 Q CA 1.496 57.187 55.803 -0.187 0.000 0.855 13 Q CB -0.250 28.472 28.738 -0.028 0.000 0.918 13 Q HN 0.560 nan 8.270 nan 0.000 0.444 14 Q N 0.208 119.940 119.800 -0.113 0.000 2.046 14 Q HA -0.160 4.182 4.340 0.003 0.000 0.200 14 Q C 1.034 177.010 176.000 -0.041 0.000 0.975 14 Q CA 1.394 57.155 55.803 -0.070 0.000 0.836 14 Q CB 0.266 28.948 28.738 -0.094 0.000 0.896 14 Q HN 0.337 nan 8.270 nan 0.000 0.428 15 D N -2.207 118.037 120.400 -0.260 0.000 2.323 15 D HA 0.105 4.746 4.640 0.003 0.000 0.218 15 D C 0.951 176.999 176.300 -0.420 0.000 0.973 15 D CA 1.130 54.937 54.000 -0.322 0.000 0.890 15 D CB 0.600 40.950 40.800 -0.749 0.000 1.011 15 D HN 0.363 nan 8.370 nan 0.000 0.499 16 G N 0.023 108.241 108.800 -0.970 0.000 2.176 16 G HA2 -0.173 3.789 3.960 0.003 0.000 0.232 16 G HA3 -0.173 3.789 3.960 0.003 0.000 0.232 16 G C 0.153 174.788 174.900 -0.442 0.000 0.986 16 G CA 0.274 44.611 45.100 -1.272 0.000 0.643 16 G HN 0.389 nan 8.290 nan 0.000 0.522 17 F N -2.019 117.642 119.950 -0.483 0.000 2.686 17 F HA 0.885 5.414 4.527 0.003 0.000 0.311 17 F C -1.362 174.390 175.800 -0.080 0.000 1.128 17 F CA -2.139 55.687 58.000 -0.290 0.000 0.946 17 F CB 1.470 39.814 39.000 -1.094 0.000 1.336 17 F HN 0.497 nan 8.300 nan 0.000 0.457 18 L N 2.129 123.311 121.223 -0.067 0.000 2.614 18 L HA 0.679 5.021 4.340 0.003 0.000 0.264 18 L C -1.837 174.979 176.870 -0.090 0.000 0.940 18 L CA -0.441 54.300 54.840 -0.164 0.000 0.903 18 L CB 2.133 44.113 42.059 -0.131 0.000 1.306 18 L HN 0.686 nan 8.230 nan 0.000 0.410 19 V N 6.293 126.178 119.914 -0.049 0.000 2.385 19 V HA 0.374 4.496 4.120 0.003 0.000 0.269 19 V C 0.030 176.118 176.094 -0.010 0.000 1.043 19 V CA -0.212 62.091 62.300 0.005 0.000 0.906 19 V CB 1.148 33.002 31.823 0.053 0.000 0.995 19 V HN 0.562 nan 8.190 nan 0.000 0.467 20 L N 5.523 126.744 121.223 -0.003 0.000 2.335 20 L HA 0.450 4.792 4.340 0.003 0.000 0.268 20 L C 0.516 177.446 176.870 0.100 0.000 1.037 20 L CA -0.402 54.462 54.840 0.040 0.000 0.895 20 L CB 0.713 42.800 42.059 0.047 0.000 1.266 20 L HN 0.574 nan 8.230 nan 0.000 0.439 21 E N 1.912 122.163 120.200 0.085 0.000 2.418 21 E HA 0.085 4.437 4.350 0.003 0.000 0.261 21 E C 1.119 177.787 176.600 0.113 0.000 1.070 21 E CA 0.727 57.184 56.400 0.095 0.000 0.931 21 E CB 1.020 30.759 29.700 0.065 0.000 0.954 21 E HN 0.781 nan 8.360 nan 0.000 0.439 22 G N 2.278 111.144 108.800 0.110 0.000 2.168 22 G HA2 -0.357 3.604 3.960 0.003 0.000 0.257 22 G HA3 -0.357 3.604 3.960 0.003 0.000 0.257 22 G C 0.537 175.502 174.900 0.108 0.000 0.997 22 G CA 0.693 45.846 45.100 0.088 0.000 0.708 22 G HN 0.583 nan 8.290 nan 0.000 0.520 23 F N 0.144 120.106 119.950 0.020 0.000 2.095 23 F HA 0.241 4.770 4.527 0.003 0.000 0.298 23 F C 1.405 177.220 175.800 0.026 0.000 1.104 23 F CA 1.585 59.596 58.000 0.018 0.000 1.232 23 F CB 0.063 39.072 39.000 0.016 0.000 0.987 23 F HN 0.190 nan 8.300 nan 0.000 0.475 24 L N 0.038 121.353 121.223 0.152 0.000 2.322 24 L HA 0.335 4.677 4.340 0.003 0.000 0.269 24 L C 0.377 177.268 176.870 0.034 0.000 1.012 24 L CA -1.033 53.841 54.840 0.057 0.000 0.815 24 L CB 1.705 43.860 42.059 0.160 0.000 1.295 24 L HN -0.016 nan 8.230 nan 0.000 0.438 25 S N 0.309 116.011 115.700 0.004 0.000 2.632 25 S HA 0.367 4.839 4.470 0.003 0.000 0.267 25 S C 1.020 175.628 174.600 0.014 0.000 1.276 25 S CA -0.099 58.103 58.200 0.004 0.000 0.998 25 S CB 1.592 64.786 63.200 -0.011 0.000 0.953 25 S HN 0.713 nan 8.310 nan 0.000 0.547 26 A N 0.810 123.637 122.820 0.012 0.000 1.940 26 A HA -0.107 4.215 4.320 0.003 0.000 0.219 26 A C 1.914 179.502 177.584 0.007 0.000 1.176 26 A CA 1.867 53.912 52.037 0.014 0.000 0.631 26 A CB -1.070 17.937 19.000 0.012 0.000 0.814 26 A HN 0.888 nan 8.150 nan 0.000 0.446 27 E N -0.096 120.103 120.200 -0.001 0.000 2.158 27 E HA -0.056 4.296 4.350 0.003 0.000 0.191 27 E C 1.857 178.445 176.600 -0.019 0.000 0.982 27 E CA 1.085 57.479 56.400 -0.010 0.000 0.823 27 E CB -0.198 29.494 29.700 -0.014 0.000 0.766 27 E HN 0.754 nan 8.360 nan 0.000 0.468 28 E N 0.018 120.210 120.200 -0.014 0.000 2.051 28 E HA -0.180 4.172 4.350 0.003 0.000 0.192 28 E C 1.933 178.521 176.600 -0.020 0.000 0.991 28 E CA 1.266 57.654 56.400 -0.020 0.000 0.799 28 E CB -0.185 29.517 29.700 0.004 0.000 0.748 28 E HN 0.266 nan 8.360 nan 0.000 0.449 29 C N 0.271 119.575 119.300 0.008 0.000 2.413 29 C HA -0.119 4.343 4.460 0.003 0.000 0.276 29 C C 2.720 177.718 174.990 0.013 0.000 1.236 29 C CA 0.462 59.493 59.018 0.022 0.000 1.735 29 C CB -0.711 27.046 27.740 0.029 0.000 2.031 29 C HN 0.268 nan 8.230 nan 0.000 0.474 30 V N 1.263 121.178 119.914 0.001 0.000 2.515 30 V HA -0.176 3.946 4.120 0.003 0.000 0.250 30 V C 2.672 178.746 176.094 -0.033 0.000 1.058 30 V CA 1.954 64.252 62.300 -0.003 0.000 1.064 30 V CB -1.226 30.595 31.823 -0.003 0.000 0.675 30 V HN 0.605 nan 8.190 nan 0.000 0.461 31 A N -0.249 122.531 122.820 -0.066 0.000 1.883 31 A HA -0.279 4.043 4.320 0.003 0.000 0.217 31 A C 2.254 179.718 177.584 -0.200 0.000 1.186 31 A CA 2.399 54.361 52.037 -0.125 0.000 0.624 31 A CB -0.471 18.441 19.000 -0.146 0.000 0.822 31 A HN 0.496 nan 8.150 nan 0.000 0.444 32 M N -1.566 117.915 119.600 -0.199 0.000 2.132 32 M HA -0.193 4.288 4.480 0.003 0.000 0.263 32 M C 2.533 178.829 176.300 -0.007 0.000 1.065 32 M CA 1.942 57.110 55.300 -0.220 0.000 1.122 32 M CB -0.360 32.250 32.600 0.016 0.000 1.365 32 M HN 0.609 nan 8.290 nan 0.000 0.411 33 Q N 0.306 120.135 119.800 0.047 0.000 2.119 33 Q HA -0.235 4.107 4.340 0.003 0.000 0.201 33 Q C 2.060 178.075 176.000 0.025 0.000 0.972 33 Q CA 1.539 57.388 55.803 0.077 0.000 0.847 33 Q CB 0.023 28.813 28.738 0.087 0.000 0.903 33 Q HN 0.528 nan 8.270 nan 0.000 0.433 34 Q N -0.191 119.605 119.800 -0.007 0.000 2.083 34 Q HA -0.212 4.129 4.340 0.003 0.000 0.198 34 Q C 2.068 178.061 176.000 -0.013 0.000 0.969 34 Q CA 1.216 57.014 55.803 -0.008 0.000 0.838 34 Q CB -0.011 28.713 28.738 -0.023 0.000 0.900 34 Q HN 0.085 nan 8.270 nan 0.000 0.436 35 R N 0.501 120.971 120.500 -0.050 0.000 2.075 35 R HA -0.086 4.256 4.340 0.003 0.000 0.232 35 R C 1.926 178.259 176.300 0.055 0.000 1.126 35 R CA 1.286 57.376 56.100 -0.017 0.000 0.963 35 R CB -0.758 29.477 30.300 -0.108 0.000 0.858 35 R HN 0.401 nan 8.270 nan 0.000 0.435 36 I N 0.258 120.841 120.570 0.021 0.000 2.394 36 I HA -0.041 4.131 4.170 0.003 0.000 0.251 36 I C 1.959 178.116 176.117 0.066 0.000 1.136 36 I CA 1.641 62.904 61.300 -0.061 0.000 1.425 36 I CB -0.640 37.016 38.000 -0.572 0.000 1.079 36 I HN 0.351 nan 8.210 nan 0.000 0.425 37 G N -0.567 108.274 108.800 0.069 0.000 2.422 37 G HA2 -0.238 3.723 3.960 0.003 0.000 0.218 37 G HA3 -0.238 3.723 3.960 0.003 0.000 0.218 37 G C 1.581 176.527 174.900 0.077 0.000 1.146 37 G CA 0.792 45.948 45.100 0.093 0.000 0.769 37 G HN 0.436 nan 8.290 nan 0.000 0.547 38 E N -0.044 120.195 120.200 0.064 0.000 2.046 38 E HA -0.003 4.349 4.350 0.003 0.000 0.190 38 E C 2.528 179.178 176.600 0.084 0.000 0.982 38 E CA 0.463 56.898 56.400 0.058 0.000 0.800 38 E CB -0.125 29.601 29.700 0.044 0.000 0.756 38 E HN 0.462 nan 8.360 nan 0.000 0.449 39 I N 0.730 121.369 120.570 0.115 0.000 2.163 39 I HA -0.288 3.883 4.170 0.003 0.000 0.243 39 I C 2.329 178.576 176.117 0.216 0.000 1.085 39 I CA 0.931 62.337 61.300 0.177 0.000 1.347 39 I CB -0.282 37.828 38.000 0.184 0.000 1.044 39 I HN 0.007 nan 8.210 nan 0.000 0.408 40 V N 0.974 121.003 119.914 0.190 0.000 2.407 40 V HA -0.274 3.847 4.120 0.003 0.000 0.248 40 V C 2.690 178.787 176.094 0.004 0.000 1.055 40 V CA 1.898 64.263 62.300 0.108 0.000 1.049 40 V CB -0.951 30.935 31.823 0.104 0.000 0.662 40 V HN 0.511 nan 8.190 nan 0.000 0.455 41 A N -0.338 122.499 122.820 0.028 0.000 2.019 41 A HA -0.219 4.103 4.320 0.003 0.000 0.219 41 A C 2.006 179.583 177.584 -0.012 0.000 1.164 41 A CA 1.844 53.882 52.037 0.000 0.000 0.644 41 A CB -0.336 18.673 19.000 0.015 0.000 0.805 41 A HN 0.638 nan 8.150 nan 0.000 0.449 42 E N -1.059 119.150 120.200 0.014 0.000 2.481 42 E HA 0.202 4.554 4.350 0.003 0.000 0.198 42 E C 0.551 177.144 176.600 -0.012 0.000 1.027 42 E CA -0.457 55.953 56.400 0.015 0.000 0.900 42 E CB 0.071 29.803 29.700 0.053 0.000 0.993 42 E HN 0.706 nan 8.360 nan 0.000 0.482 43 M N 1.806 121.339 119.600 -0.111 0.000 2.260 43 M HA -0.035 4.447 4.480 0.003 0.000 0.348 43 M C -0.666 175.472 176.300 -0.269 0.000 1.342 43 M CA 0.841 55.903 55.300 -0.397 0.000 1.040 43 M CB 0.550 32.657 32.600 -0.822 0.000 1.810 43 M HN -0.155 nan 8.290 nan 0.000 0.453 44 D N 4.447 124.730 120.400 -0.196 0.000 2.193 44 D HA 0.252 4.894 4.640 0.003 0.000 0.244 44 D C -0.845 175.387 176.300 -0.113 0.000 1.064 44 D CA -0.309 53.630 54.000 -0.102 0.000 0.845 44 D CB 2.088 42.887 40.800 -0.002 0.000 1.148 44 D HN 0.425 nan 8.370 nan 0.000 0.464 45 V N 5.099 124.947 119.914 -0.110 0.000 2.450 45 V HA 0.039 4.161 4.120 0.003 0.000 0.281 45 V C -1.855 174.199 176.094 -0.068 0.000 1.019 45 V CA -0.938 61.309 62.300 -0.087 0.000 1.062 45 V CB 0.478 32.216 31.823 -0.141 0.000 0.979 45 V HN 0.405 nan 8.190 nan 0.000 0.477 46 P HA -0.060 nan 4.420 nan 0.000 0.266 46 P C 0.733 177.872 177.300 -0.267 0.000 1.186 46 P CA -0.123 62.841 63.100 -0.226 0.000 0.767 46 P CB 0.501 31.795 31.700 -0.677 0.000 0.820 47 L N 3.857 125.019 121.223 -0.102 0.000 2.081 47 L HA -0.227 4.115 4.340 0.003 0.000 0.212 47 L C 2.297 179.127 176.870 -0.066 0.000 1.080 47 L CA 1.939 56.761 54.840 -0.031 0.000 0.754 47 L CB -1.328 40.771 42.059 0.067 0.000 0.893 47 L HN 0.549 nan 8.230 nan 0.000 0.433 48 H N -2.423 116.606 119.070 -0.068 0.000 2.462 48 H HA -0.056 4.502 4.556 0.003 0.000 0.292 48 H C 1.823 177.082 175.328 -0.115 0.000 1.049 48 H CA 1.364 57.363 56.048 -0.081 0.000 1.334 48 H CB -1.170 28.540 29.762 -0.087 0.000 1.404 48 H HN 0.466 nan 8.280 nan 0.000 0.544 49 C N 1.103 120.075 119.300 -0.548 0.000 2.618 49 C HA 0.225 4.686 4.460 0.003 0.000 0.264 49 C C 2.284 177.196 174.990 -0.130 0.000 1.334 49 C CA -0.347 58.457 59.018 -0.356 0.000 1.731 49 C CB -1.042 26.483 27.740 -0.357 0.000 1.852 49 C HN 0.464 nan 8.230 nan 0.000 0.566 50 R N 1.656 122.096 120.500 -0.100 0.000 2.328 50 R HA 0.012 4.354 4.340 0.003 0.000 0.200 50 R C -0.078 176.216 176.300 -0.011 0.000 0.983 50 R CA 0.658 56.742 56.100 -0.027 0.000 1.062 50 R CB -0.161 30.120 30.300 -0.032 0.000 0.956 50 R HN 0.670 nan 8.270 nan 0.000 0.479 51 T N -2.367 112.174 114.554 -0.022 0.000 3.032 51 T HA 0.308 4.660 4.350 0.003 0.000 0.312 51 T C -0.311 174.378 174.700 -0.018 0.000 1.078 51 T CA -0.866 61.229 62.100 -0.009 0.000 1.028 51 T CB 1.725 70.599 68.868 0.011 0.000 1.091 51 T HN 0.130 nan 8.240 nan 0.000 0.457 52 E N 2.106 122.271 120.200 -0.059 0.000 2.508 52 E HA 0.450 4.802 4.350 0.003 0.000 0.266 52 E C -0.340 176.223 176.600 -0.062 0.000 1.010 52 E CA -0.086 56.225 56.400 -0.149 0.000 0.955 52 E CB -0.239 29.376 29.700 -0.142 0.000 0.946 52 E HN 0.853 nan 8.360 nan 0.000 0.454 53 F N -1.478 118.430 119.950 -0.069 0.000 2.495 53 F HA 0.750 5.279 4.527 0.003 0.000 0.327 53 F C 1.322 177.095 175.800 -0.044 0.000 1.103 53 F CA -0.630 57.335 58.000 -0.059 0.000 0.949 53 F CB 1.500 40.456 39.000 -0.073 0.000 1.142 53 F HN 0.422 nan 8.300 nan 0.000 0.457 54 S N 1.755 117.543 115.700 0.146 0.000 2.356 54 S HA 0.218 4.690 4.470 0.003 0.000 0.219 54 S C 1.039 175.715 174.600 0.127 0.000 1.036 54 S CA 1.410 59.657 58.200 0.078 0.000 0.965 54 S CB -0.572 62.654 63.200 0.044 0.000 0.864 54 S HN 0.924 nan 8.310 nan 0.000 0.471 55 T N -4.318 110.322 114.554 0.144 0.000 2.718 55 T HA 0.648 5.000 4.350 0.003 0.000 0.267 55 T C 1.119 175.857 174.700 0.064 0.000 0.957 55 T CA 0.504 62.657 62.100 0.088 0.000 1.025 55 T CB 0.629 69.523 68.868 0.043 0.000 1.355 55 T HN 0.327 nan 8.240 nan 0.000 0.572 56 Q N -0.509 119.300 119.800 0.015 0.000 2.123 56 Q HA 0.150 4.492 4.340 0.003 0.000 0.199 56 Q C 2.440 178.409 176.000 -0.051 0.000 0.966 56 Q CA 2.143 57.928 55.803 -0.030 0.000 0.845 56 Q CB -1.854 26.870 28.738 -0.022 0.000 0.907 56 Q HN 1.039 nan 8.270 nan 0.000 0.439 57 E N 0.367 120.552 120.200 -0.026 0.000 2.268 57 E HA 0.008 4.360 4.350 0.003 0.000 0.195 57 E C 1.949 178.528 176.600 -0.036 0.000 0.995 57 E CA 1.887 58.271 56.400 -0.028 0.000 0.836 57 E CB -0.901 28.793 29.700 -0.010 0.000 0.763 57 E HN 0.954 nan 8.360 nan 0.000 0.491 58 E N 0.434 120.619 120.200 -0.025 0.000 2.060 58 E HA -0.033 4.319 4.350 0.003 0.000 0.189 58 E C 1.852 178.371 176.600 -0.135 0.000 0.974 58 E CA 1.038 57.429 56.400 -0.015 0.000 0.808 58 E CB -0.509 29.245 29.700 0.090 0.000 0.768 58 E HN 0.707 nan 8.360 nan 0.000 0.453 59 E N -0.356 119.662 120.200 -0.304 0.000 2.204 59 E HA -0.200 4.152 4.350 0.003 0.000 0.195 59 E C 2.543 178.922 176.600 -0.369 0.000 0.990 59 E CA 1.490 57.501 56.400 -0.648 0.000 0.821 59 E CB -0.036 29.168 29.700 -0.826 0.000 0.750 59 E HN 0.574 nan 8.360 nan 0.000 0.477 60 Q N 0.271 119.943 119.800 -0.214 0.000 2.163 60 Q HA 0.016 4.358 4.340 0.003 0.000 0.198 60 Q C 2.028 177.964 176.000 -0.107 0.000 0.954 60 Q CA 0.902 56.620 55.803 -0.142 0.000 0.851 60 Q CB -0.581 28.100 28.738 -0.095 0.000 0.928 60 Q HN 0.359 nan 8.270 nan 0.000 0.459 61 L N -0.123 121.047 121.223 -0.088 0.000 2.141 61 L HA -0.115 4.227 4.340 0.003 0.000 0.209 61 L C 2.901 179.739 176.870 -0.053 0.000 1.094 61 L CA 1.701 56.510 54.840 -0.052 0.000 0.763 61 L CB -0.087 41.956 42.059 -0.027 0.000 0.908 61 L HN 0.532 nan 8.230 nan 0.000 0.437 62 R N 0.287 120.734 120.500 -0.090 0.000 2.075 62 R HA -0.133 4.209 4.340 0.003 0.000 0.232 62 R C 2.238 178.469 176.300 -0.115 0.000 1.126 62 R CA 1.410 57.461 56.100 -0.082 0.000 0.963 62 R CB -0.348 29.867 30.300 -0.140 0.000 0.858 62 R HN 0.253 nan 8.270 nan 0.000 0.435 63 A N 0.241 122.965 122.820 -0.161 0.000 2.019 63 A HA -0.205 4.117 4.320 0.003 0.000 0.219 63 A C 2.050 179.569 177.584 -0.108 0.000 1.164 63 A CA 1.589 53.537 52.037 -0.148 0.000 0.644 63 A CB -0.432 18.476 19.000 -0.154 0.000 0.805 63 A HN 0.509 nan 8.150 nan 0.000 0.449 64 Q N -0.574 119.178 119.800 -0.079 0.000 2.089 64 Q HA 0.104 4.446 4.340 0.003 0.000 0.195 64 Q C 2.029 178.012 176.000 -0.028 0.000 0.963 64 Q CA 1.740 57.518 55.803 -0.041 0.000 0.834 64 Q CB -0.926 27.798 28.738 -0.023 0.000 0.906 64 Q HN 0.435 nan 8.270 nan 0.000 0.452 65 G N -0.217 108.565 108.800 -0.030 0.000 2.469 65 G HA2 -0.313 3.648 3.960 0.003 0.000 0.220 65 G HA3 -0.313 3.648 3.960 0.003 0.000 0.220 65 G C 1.578 176.389 174.900 -0.147 0.000 1.136 65 G CA 1.171 46.268 45.100 -0.005 0.000 0.759 65 G HN 0.446 nan 8.290 nan 0.000 0.562 66 S N -0.215 115.253 115.700 -0.387 0.000 2.368 66 S HA -0.129 4.343 4.470 0.003 0.000 0.225 66 S C 2.519 177.066 174.600 -0.089 0.000 1.030 66 S CA 2.246 60.072 58.200 -0.623 0.000 0.999 66 S CB -0.553 62.392 63.200 -0.425 0.000 0.844 66 S HN 0.392 nan 8.310 nan 0.000 0.459 67 T N 2.052 116.599 114.554 -0.012 0.000 2.737 67 T HA -0.080 4.272 4.350 0.003 0.000 0.265 67 T C 1.413 176.230 174.700 0.196 0.000 1.038 67 T CA 1.476 63.643 62.100 0.111 0.000 1.144 67 T CB -0.655 68.247 68.868 0.055 0.000 0.866 67 T HN 0.465 nan 8.240 nan 0.000 0.434 68 D N 0.400 120.883 120.400 0.139 0.000 2.106 68 D HA -0.135 4.507 4.640 0.003 0.000 0.191 68 D C 1.742 178.184 176.300 0.237 0.000 0.997 68 D CA 1.268 55.365 54.000 0.161 0.000 0.834 68 D CB -0.708 40.171 40.800 0.131 0.000 0.956 68 D HN 0.449 nan 8.370 nan 0.000 0.448 69 Y N 0.302 120.684 120.300 0.137 0.000 2.114 69 Y HA -0.326 4.225 4.550 0.003 0.000 0.282 69 Y C 2.304 178.421 175.900 0.361 0.000 1.165 69 Y CA 1.800 60.032 58.100 0.220 0.000 1.148 69 Y CB -0.400 38.181 38.460 0.203 0.000 0.972 69 Y HN -0.021 nan 8.280 nan 0.000 0.504 70 F N -0.069 120.100 119.950 0.365 0.000 2.128 70 F HA -0.169 4.360 4.527 0.004 0.000 0.295 70 F C 1.864 177.775 175.800 0.185 0.000 1.100 70 F CA 1.601 59.790 58.000 0.315 0.000 1.260 70 F CB -0.758 38.320 39.000 0.130 0.000 1.009 70 F HN 0.008 nan 8.300 nan 0.000 0.476 71 L N 0.305 121.552 121.223 0.040 0.000 2.042 71 L HA -0.220 4.122 4.340 0.003 0.000 0.210 71 L C 2.205 179.147 176.870 0.120 0.000 1.076 71 L CA 1.652 56.514 54.840 0.037 0.000 0.749 71 L CB -0.928 41.220 42.059 0.148 0.000 0.893 71 L HN 0.321 nan 8.230 nan 0.000 0.432 72 S N -1.835 113.931 115.700 0.111 0.000 2.743 72 S HA 0.023 4.494 4.470 0.003 0.000 0.230 72 S C 1.427 176.083 174.600 0.093 0.000 0.950 72 S CA 0.201 58.456 58.200 0.093 0.000 0.976 72 S CB -0.136 63.110 63.200 0.077 0.000 0.779 72 S HN 0.439 nan 8.310 nan 0.000 0.487 73 S N -0.017 115.777 115.700 0.158 0.000 2.556 73 S HA 0.293 4.765 4.470 0.003 0.000 0.216 73 S C 1.704 176.502 174.600 0.330 0.000 0.970 73 S CA 0.139 58.479 58.200 0.233 0.000 0.912 73 S CB -0.286 63.176 63.200 0.437 0.000 0.790 73 S HN 0.510 nan 8.310 nan 0.000 0.504 74 G N 2.571 111.513 108.800 0.236 0.000 2.448 74 G HA2 -0.129 3.833 3.960 0.003 0.000 0.219 74 G HA3 -0.129 3.833 3.960 0.003 0.000 0.219 74 G C 0.857 175.856 174.900 0.165 0.000 1.127 74 G CA 1.000 46.184 45.100 0.141 0.000 0.766 74 G HN 0.758 nan 8.290 nan 0.000 0.552 75 D N -0.903 119.586 120.400 0.150 0.000 2.696 75 D HA 0.204 4.846 4.640 0.003 0.000 0.269 75 D C 0.287 176.745 176.300 0.263 0.000 1.319 75 D CA -0.233 53.865 54.000 0.163 0.000 0.826 75 D CB 0.328 41.214 40.800 0.143 0.000 1.086 75 D HN -0.006 nan 8.370 nan 0.000 0.481 76 K N 0.082 120.611 120.400 0.214 0.000 2.409 76 K HA 0.529 4.851 4.320 0.003 0.000 0.252 76 K C -0.332 176.356 176.600 0.146 0.000 1.036 76 K CA -0.844 55.554 56.287 0.186 0.000 0.871 76 K CB 2.021 34.563 32.500 0.070 0.000 1.374 76 K HN -0.025 nan 8.250 nan 0.000 0.459 77 I N 2.570 123.174 120.570 0.056 0.000 2.388 77 I HA 0.301 4.473 4.170 0.003 0.000 0.281 77 I C 0.037 175.977 176.117 -0.295 0.000 1.046 77 I CA -0.312 60.938 61.300 -0.084 0.000 1.187 77 I CB 0.704 38.665 38.000 -0.066 0.000 1.351 77 I HN 0.217 nan 8.210 nan 0.000 0.472 78 R N 4.316 124.624 120.500 -0.320 0.000 2.939 78 R HA 0.720 5.062 4.340 0.003 0.000 0.254 78 R C -1.413 174.453 176.300 -0.723 0.000 1.123 78 R CA -0.806 55.018 56.100 -0.460 0.000 1.020 78 R CB 2.106 32.166 30.300 -0.400 0.000 1.206 78 R HN 0.179 nan 8.270 nan 0.000 0.491 79 F N 0.753 120.575 119.950 -0.212 0.000 2.482 79 F HA 0.482 5.011 4.527 0.003 0.000 0.331 79 F C -0.658 174.710 175.800 -0.720 0.000 1.115 79 F CA -0.619 57.158 58.000 -0.373 0.000 0.955 79 F CB 1.210 40.026 39.000 -0.307 0.000 1.136 79 F HN 0.221 nan 8.300 nan 0.000 0.452 80 F N 3.012 122.971 119.950 0.014 0.000 2.507 80 F HA 0.549 5.077 4.527 0.002 0.000 0.328 80 F C -0.835 174.929 175.800 -0.059 0.000 1.136 80 F CA -0.926 57.139 58.000 0.108 0.000 0.930 80 F CB 1.260 40.367 39.000 0.179 0.000 1.166 80 F HN 0.206 nan 8.300 nan 0.000 0.436 81 F N 1.420 121.629 119.950 0.433 0.000 2.422 81 F HA 0.349 4.878 4.527 0.003 0.000 0.333 81 F C 0.703 176.702 175.800 0.332 0.000 1.095 81 F CA -1.144 57.077 58.000 0.369 0.000 1.038 81 F CB 0.818 40.090 39.000 0.454 0.000 1.156 81 F HN 0.326 nan 8.300 nan 0.000 0.483 82 E N 1.867 122.325 120.200 0.430 0.000 3.131 82 E HA -0.164 4.188 4.350 0.003 0.000 0.258 82 E C 1.284 178.054 176.600 0.282 0.000 0.901 82 E CA 0.727 57.311 56.400 0.306 0.000 0.964 82 E CB 0.233 30.100 29.700 0.279 0.000 0.903 82 E HN 0.835 nan 8.360 nan 0.000 0.537 83 K N 3.826 124.377 120.400 0.251 0.000 2.077 83 K HA -0.186 4.136 4.320 0.003 0.000 0.213 83 K C 1.763 178.501 176.600 0.231 0.000 1.051 83 K CA 1.956 58.384 56.287 0.236 0.000 0.929 83 K CB -0.617 31.966 32.500 0.138 0.000 0.715 83 K HN 0.574 nan 8.250 nan 0.000 0.451 84 G N -0.379 108.481 108.800 0.101 0.000 3.605 84 G HA2 0.361 4.323 3.960 0.003 0.000 0.277 84 G HA3 0.361 4.323 3.960 0.003 0.000 0.277 84 G C 0.766 175.569 174.900 -0.161 0.000 1.093 84 G CA 0.363 45.473 45.100 0.017 0.000 0.821 84 G HN 0.288 nan 8.290 nan 0.000 0.532 85 V N 0.492 120.203 119.914 -0.338 0.000 3.630 85 V HA 0.266 4.388 4.120 0.003 0.000 0.273 85 V C 0.101 175.749 176.094 -0.744 0.000 1.248 85 V CA 0.303 62.242 62.300 -0.602 0.000 1.170 85 V CB -1.329 30.099 31.823 -0.658 0.000 0.899 85 V HN 0.217 nan 8.190 nan 0.000 0.457 86 F N 1.060 120.895 119.950 -0.192 0.000 2.507 86 F HA 0.559 5.088 4.527 0.003 0.000 0.327 86 F C 0.567 176.274 175.800 -0.154 0.000 1.068 86 F CA -1.780 56.082 58.000 -0.231 0.000 0.965 86 F CB 0.879 39.729 39.000 -0.250 0.000 1.192 86 F HN 0.074 nan 8.300 nan 0.000 0.476 87 D N 0.663 121.077 120.400 0.022 0.000 2.478 87 D HA 0.305 4.947 4.640 0.003 0.000 0.274 87 D C 1.190 177.449 176.300 -0.068 0.000 1.234 87 D CA 0.168 54.144 54.000 -0.040 0.000 1.069 87 D CB -0.283 40.474 40.800 -0.072 0.000 1.113 87 D HN 0.603 nan 8.370 nan 0.000 0.571 88 E N -0.756 119.391 120.200 -0.088 0.000 2.070 88 E HA -0.109 4.243 4.350 0.003 0.000 0.197 88 E C 1.878 178.302 176.600 -0.295 0.000 1.004 88 E CA 2.649 58.991 56.400 -0.096 0.000 0.805 88 E CB -1.282 28.374 29.700 -0.073 0.000 0.744 88 E HN 0.753 nan 8.360 nan 0.000 0.451 89 K N -0.262 119.874 120.400 -0.440 0.000 2.811 89 K HA 0.552 4.874 4.320 0.003 0.000 0.217 89 K C 1.530 177.531 176.600 -0.999 0.000 1.115 89 K CA 0.830 56.626 56.287 -0.819 0.000 1.179 89 K CB -1.120 31.123 32.500 -0.429 0.000 0.994 89 K HN 1.515 nan 8.250 nan 0.000 0.464 90 G N 0.505 108.746 108.800 -0.932 0.000 2.162 90 G HA2 -0.239 3.723 3.960 0.003 0.000 0.260 90 G HA3 -0.239 3.723 3.960 0.003 0.000 0.260 90 G C -0.034 174.747 174.900 -0.198 0.000 0.976 90 G CA 0.151 44.965 45.100 -0.476 0.000 0.655 90 G HN 0.639 nan 8.290 nan 0.000 0.533 91 N N -0.054 118.571 118.700 -0.124 0.000 2.498 91 N HA 0.464 5.206 4.740 0.003 0.000 0.287 91 N C 0.013 175.538 175.510 0.026 0.000 1.097 91 N CA -0.430 52.609 53.050 -0.018 0.000 0.973 91 N CB 0.635 39.103 38.487 -0.032 0.000 1.153 91 N HN 0.056 nan 8.380 nan 0.000 0.472 92 F N 1.233 121.207 119.950 0.040 0.000 2.608 92 F HA -0.031 4.498 4.527 0.003 0.000 0.380 92 F C 1.888 177.579 175.800 -0.182 0.000 1.083 92 F CA -0.020 57.858 58.000 -0.204 0.000 1.266 92 F CB 0.484 39.347 39.000 -0.228 0.000 1.076 92 F HN 0.362 nan 8.300 nan 0.000 0.574 93 L N 3.231 124.409 121.223 -0.076 0.000 2.127 93 L HA 0.044 4.386 4.340 0.003 0.000 0.203 93 L C 0.478 177.314 176.870 -0.057 0.000 1.080 93 L CA 0.323 55.112 54.840 -0.085 0.000 0.768 93 L CB -0.330 41.637 42.059 -0.153 0.000 0.924 93 L HN 0.516 nan 8.230 nan 0.000 0.444 94 V N -4.957 114.921 119.914 -0.060 0.000 3.113 94 V HA 0.593 4.714 4.120 0.003 0.000 0.316 94 V C -2.666 173.395 176.094 -0.055 0.000 1.125 94 V CA -2.631 59.648 62.300 -0.035 0.000 1.026 94 V CB 1.073 32.895 31.823 -0.003 0.000 1.080 94 V HN -0.170 nan 8.190 nan 0.000 0.444 95 P HA 0.258 nan 4.420 nan 0.000 0.267 95 P C -2.265 174.863 177.300 -0.287 0.000 1.200 95 P CA -1.035 61.951 63.100 -0.190 0.000 0.772 95 P CB -0.030 31.596 31.700 -0.125 0.000 0.855 96 P HA -0.223 nan 4.420 nan 0.000 0.216 96 P C 1.247 178.492 177.300 -0.091 0.000 1.150 96 P CA 1.524 64.221 63.100 -0.671 0.000 0.843 96 P CB -0.289 30.794 31.700 -1.029 0.000 0.787 97 E N 0.756 120.876 120.200 -0.134 0.000 2.409 97 E HA -0.157 4.195 4.350 0.003 0.000 0.198 97 E C 1.050 177.613 176.600 -0.062 0.000 1.024 97 E CA 1.063 57.408 56.400 -0.092 0.000 0.861 97 E CB -0.578 29.066 29.700 -0.093 0.000 0.788 97 E HN 0.345 nan 8.360 nan 0.000 0.521 98 K N 0.413 120.807 120.400 -0.010 0.000 2.367 98 K HA 0.201 4.523 4.320 0.003 0.000 0.194 98 K C 1.094 177.804 176.600 0.184 0.000 1.027 98 K CA 0.240 56.567 56.287 0.066 0.000 1.075 98 K CB 0.613 33.169 32.500 0.094 0.000 0.845 98 K HN -0.043 nan 8.250 nan 0.000 0.529 99 S N 0.774 116.582 115.700 0.180 0.000 2.559 99 S HA 0.244 4.716 4.470 0.003 0.000 0.226 99 S C 0.525 175.336 174.600 0.352 0.000 1.000 99 S CA -0.425 57.971 58.200 0.326 0.000 0.948 99 S CB 0.207 63.572 63.200 0.275 0.000 0.870 99 S HN 0.134 nan 8.310 nan 0.000 0.497 100 I N 2.909 123.528 120.570 0.082 0.000 2.556 100 I HA 0.121 4.292 4.170 0.003 0.000 0.284 100 I C 1.552 177.648 176.117 -0.036 0.000 1.114 100 I CA -0.185 61.013 61.300 -0.170 0.000 1.418 100 I CB 0.354 38.040 38.000 -0.522 0.000 1.394 100 I HN 0.158 nan 8.210 nan 0.000 0.552 101 N N 5.878 124.657 118.700 0.132 0.000 2.436 101 N HA 0.020 4.762 4.740 0.003 0.000 0.178 101 N C 0.035 175.776 175.510 0.385 0.000 1.026 101 N CA 0.704 53.913 53.050 0.265 0.000 0.880 101 N CB 0.714 39.356 38.487 0.258 0.000 1.061 101 N HN 0.795 nan 8.380 nan 0.000 0.434 102 K N -0.522 120.104 120.400 0.377 0.000 2.579 102 K HA 0.440 4.762 4.320 0.003 0.000 0.284 102 K C -1.633 175.227 176.600 0.435 0.000 0.990 102 K CA -0.746 55.806 56.287 0.442 0.000 0.880 102 K CB 1.369 34.031 32.500 0.270 0.000 1.488 102 K HN -0.128 nan 8.250 nan 0.000 0.425 103 I N 0.521 121.299 120.570 0.347 0.000 2.498 103 I HA 0.669 4.841 4.170 0.003 0.000 0.290 103 I C -0.321 175.823 176.117 0.044 0.000 1.032 103 I CA -0.596 60.793 61.300 0.148 0.000 1.073 103 I CB 2.277 40.316 38.000 0.065 0.000 1.251 103 I HN 0.969 nan 8.210 nan 0.000 0.426 104 G N 2.717 111.520 108.800 0.005 0.000 2.559 104 G HA2 0.414 4.375 3.960 0.003 0.000 0.291 104 G HA3 0.414 4.375 3.960 0.003 0.000 0.291 104 G C -1.250 173.707 174.900 0.095 0.000 1.424 104 G CA -0.397 44.581 45.100 -0.204 0.000 0.786 104 G HN 0.651 nan 8.290 nan 0.000 0.485 105 H N -0.684 118.542 119.070 0.260 0.000 2.767 105 H HA 0.548 5.106 4.556 0.003 0.000 0.260 105 H C 0.982 176.459 175.328 0.249 0.000 1.172 105 H CA 0.609 56.821 56.048 0.273 0.000 1.048 105 H CB 1.401 31.379 29.762 0.360 0.000 1.697 105 H HN 0.630 nan 8.280 nan 0.000 0.606 106 A N 0.804 123.743 122.820 0.199 0.000 2.956 106 A HA 0.275 4.596 4.320 0.003 0.000 0.294 106 A C 1.069 178.547 177.584 -0.176 0.000 0.993 106 A CA -0.239 51.748 52.037 -0.084 0.000 1.032 106 A CB -0.490 18.367 19.000 -0.239 0.000 1.129 106 A HN 0.359 nan 8.150 nan 0.000 0.505 107 L N 0.232 121.476 121.223 0.035 0.000 2.046 107 L HA -0.186 4.156 4.340 0.003 0.000 0.208 107 L C 2.780 179.686 176.870 0.060 0.000 1.077 107 L CA 1.669 56.512 54.840 0.005 0.000 0.747 107 L CB -0.500 41.469 42.059 -0.149 0.000 0.896 107 L HN 0.859 nan 8.230 nan 0.000 0.432 108 H N -0.807 118.345 119.070 0.137 0.000 2.543 108 H HA -0.029 4.529 4.556 0.003 0.000 0.286 108 H C 1.637 177.003 175.328 0.064 0.000 1.037 108 H CA 1.214 57.333 56.048 0.118 0.000 1.250 108 H CB 0.050 29.838 29.762 0.042 0.000 1.373 108 H HN 0.390 nan 8.280 nan 0.000 0.580 109 A N 0.859 123.337 122.820 -0.569 0.000 1.999 109 A HA 0.066 4.388 4.320 0.003 0.000 0.200 109 A C 1.456 178.866 177.584 -0.290 0.000 1.363 109 A CA 0.049 51.790 52.037 -0.493 0.000 0.844 109 A CB 0.100 18.596 19.000 -0.840 0.000 0.954 109 A HN 0.393 nan 8.150 nan 0.000 0.481 110 H N -0.601 118.418 119.070 -0.085 0.000 2.652 110 H HA 0.227 4.784 4.556 0.002 0.000 0.274 110 H C -0.917 174.420 175.328 0.015 0.000 1.021 110 H CA 0.027 56.059 56.048 -0.027 0.000 1.187 110 H CB 0.304 30.048 29.762 -0.029 0.000 1.505 110 H HN 0.504 nan 8.280 nan 0.000 0.530 111 D N 0.709 121.191 120.400 0.136 0.000 2.408 111 D HA 0.202 4.844 4.640 0.003 0.000 0.243 111 D C -1.780 174.585 176.300 0.108 0.000 1.075 111 D CA -2.072 52.018 54.000 0.151 0.000 0.832 111 D CB 2.418 43.373 40.800 0.259 0.000 1.162 111 D HN -0.152 nan 8.370 nan 0.000 0.515 112 P HA -0.125 nan 4.420 nan 0.000 0.218 112 P C 1.252 178.533 177.300 -0.032 0.000 1.149 112 P CA 0.419 63.529 63.100 0.017 0.000 0.817 112 P CB 0.327 32.029 31.700 0.004 0.000 0.785 113 V N -1.684 118.168 119.914 -0.104 0.000 2.379 113 V HA -0.174 3.948 4.120 0.003 0.000 0.245 113 V C 2.015 177.893 176.094 -0.359 0.000 1.044 113 V CA 1.681 63.814 62.300 -0.279 0.000 1.036 113 V CB -1.196 30.345 31.823 -0.470 0.000 0.664 113 V HN 0.005 nan 8.190 nan 0.000 0.453 114 F N 0.217 120.087 119.950 -0.132 0.000 2.335 114 F HA 0.019 4.547 4.527 0.003 0.000 0.296 114 F C 2.356 178.108 175.800 -0.079 0.000 1.091 114 F CA 1.392 59.249 58.000 -0.240 0.000 1.399 114 F CB -0.200 38.593 39.000 -0.344 0.000 1.067 114 F HN -0.007 nan 8.300 nan 0.000 0.520 115 K N 0.083 120.567 120.400 0.140 0.000 2.026 115 K HA -0.188 4.134 4.320 0.003 0.000 0.208 115 K C 2.496 179.195 176.600 0.166 0.000 1.048 115 K CA 1.481 57.879 56.287 0.185 0.000 0.929 115 K CB -0.374 32.211 32.500 0.142 0.000 0.713 115 K HN 0.143 nan 8.250 nan 0.000 0.439 116 S N 0.750 116.490 115.700 0.067 0.000 2.365 116 S HA -0.161 4.311 4.470 0.003 0.000 0.221 116 S C 1.982 176.614 174.600 0.053 0.000 1.037 116 S CA 1.499 59.727 58.200 0.047 0.000 1.060 116 S CB -0.326 62.865 63.200 -0.015 0.000 0.974 116 S HN 0.324 nan 8.310 nan 0.000 0.427 117 I N 1.538 122.113 120.570 0.008 0.000 2.194 117 I HA -0.165 4.007 4.170 0.003 0.000 0.246 117 I C 2.463 178.633 176.117 0.088 0.000 1.093 117 I CA 1.810 63.147 61.300 0.062 0.000 1.355 117 I CB -2.055 35.977 38.000 0.054 0.000 1.046 117 I HN 0.411 nan 8.210 nan 0.000 0.413 118 T N -0.455 114.085 114.554 -0.024 0.000 2.770 118 T HA -0.108 4.244 4.350 0.003 0.000 0.263 118 T C 1.503 175.963 174.700 -0.400 0.000 1.039 118 T CA 1.054 62.897 62.100 -0.428 0.000 1.142 118 T CB -0.266 68.275 68.868 -0.545 0.000 0.868 118 T HN 0.364 nan 8.240 nan 0.000 0.435 119 H N 1.746 120.777 119.070 -0.066 0.000 2.538 119 H HA 0.304 4.862 4.556 0.003 0.000 0.286 119 H C 1.161 176.535 175.328 0.076 0.000 1.035 119 H CA -0.138 55.912 56.048 0.003 0.000 1.169 119 H CB -0.218 29.554 29.762 0.015 0.000 1.417 119 H HN 0.375 nan 8.280 nan 0.000 0.567 120 S N -0.091 115.708 115.700 0.164 0.000 2.580 120 S HA -0.100 4.372 4.470 0.003 0.000 0.266 120 S C 1.312 176.050 174.600 0.229 0.000 1.354 120 S CA -0.608 57.703 58.200 0.186 0.000 1.008 120 S CB 0.597 63.894 63.200 0.161 0.000 0.898 120 S HN 0.242 nan 8.310 nan 0.000 0.555 121 F N 2.016 122.012 119.950 0.076 0.000 2.120 121 F HA -0.085 4.444 4.527 0.003 0.000 0.300 121 F C 2.177 178.024 175.800 0.078 0.000 1.095 121 F CA 1.936 59.975 58.000 0.065 0.000 1.249 121 F CB -0.595 38.419 39.000 0.024 0.000 0.995 121 F HN 0.719 nan 8.300 nan 0.000 0.480 122 K N -0.380 120.028 120.400 0.013 0.000 2.063 122 K HA -0.148 4.173 4.320 0.003 0.000 0.208 122 K C 1.999 178.685 176.600 0.144 0.000 1.048 122 K CA 1.757 57.992 56.287 -0.088 0.000 0.928 122 K CB -0.488 31.867 32.500 -0.241 0.000 0.713 122 K HN 0.202 nan 8.250 nan 0.000 0.442 123 V N 1.470 121.537 119.914 0.256 0.000 2.379 123 V HA -0.226 3.896 4.120 0.003 0.000 0.245 123 V C 2.220 178.401 176.094 0.144 0.000 1.044 123 V CA 1.572 64.034 62.300 0.270 0.000 1.036 123 V CB -0.485 31.499 31.823 0.268 0.000 0.664 123 V HN 0.332 nan 8.190 nan 0.000 0.453 124 Q N 0.433 120.306 119.800 0.122 0.000 2.084 124 Q HA -0.208 4.134 4.340 0.003 0.000 0.202 124 Q C 2.421 178.467 176.000 0.077 0.000 0.978 124 Q CA 2.280 58.202 55.803 0.197 0.000 0.844 124 Q CB -0.450 28.432 28.738 0.240 0.000 0.898 124 Q HN 0.867 nan 8.270 nan 0.000 0.426 125 T N -0.361 114.084 114.554 -0.183 0.000 2.857 125 T HA -0.115 4.237 4.350 0.003 0.000 0.266 125 T C 1.838 176.488 174.700 -0.084 0.000 1.048 125 T CA 0.820 62.774 62.100 -0.243 0.000 1.139 125 T CB -0.314 68.230 68.868 -0.541 0.000 0.874 125 T HN 0.142 nan 8.240 nan 0.000 0.455 126 L N 1.803 123.017 121.223 -0.015 0.000 2.046 126 L HA 0.193 4.534 4.340 0.003 0.000 0.208 126 L C 2.840 179.706 176.870 -0.007 0.000 1.077 126 L CA 1.826 56.670 54.840 0.006 0.000 0.747 126 L CB -1.069 41.018 42.059 0.046 0.000 0.896 126 L HN 0.330 nan 8.230 nan 0.000 0.432 127 A N -0.330 122.519 122.820 0.049 0.000 1.933 127 A HA -0.212 4.109 4.320 0.003 0.000 0.218 127 A C 2.392 180.060 177.584 0.141 0.000 1.175 127 A CA 1.800 53.887 52.037 0.082 0.000 0.628 127 A CB -0.541 18.531 19.000 0.121 0.000 0.814 127 A HN 0.528 nan 8.150 nan 0.000 0.444 128 R N -0.076 120.514 120.500 0.151 0.000 2.081 128 R HA -0.079 4.263 4.340 0.003 0.000 0.235 128 R C 2.485 178.801 176.300 0.026 0.000 1.131 128 R CA 1.500 57.644 56.100 0.074 0.000 0.960 128 R CB -0.473 29.798 30.300 -0.049 0.000 0.856 128 R HN 0.524 nan 8.270 nan 0.000 0.436 129 S N 1.554 117.253 115.700 -0.002 0.000 2.380 129 S HA -0.162 4.310 4.470 0.003 0.000 0.229 129 S C 1.912 176.510 174.600 -0.004 0.000 1.043 129 S CA 1.306 59.498 58.200 -0.012 0.000 1.038 129 S CB -0.270 62.911 63.200 -0.032 0.000 0.872 129 S HN 0.239 nan 8.310 nan 0.000 0.456 130 L N 0.543 121.762 121.223 -0.007 0.000 2.395 130 L HA 0.146 4.487 4.340 0.003 0.000 0.218 130 L C 1.702 178.595 176.870 0.038 0.000 1.130 130 L CA 0.516 55.355 54.840 -0.000 0.000 0.826 130 L CB -0.614 41.418 42.059 -0.046 0.000 0.941 130 L HN 0.541 nan 8.230 nan 0.000 0.451 131 G N 0.516 109.347 108.800 0.053 0.000 2.149 131 G HA2 -0.244 3.718 3.960 0.003 0.000 0.235 131 G HA3 -0.244 3.718 3.960 0.003 0.000 0.235 131 G C 0.124 175.077 174.900 0.089 0.000 1.018 131 G CA -0.400 44.739 45.100 0.065 0.000 0.728 131 G HN 0.194 nan 8.290 nan 0.000 0.508 132 L N 0.049 121.341 121.223 0.116 0.000 2.410 132 L HA 0.216 4.558 4.340 0.003 0.000 0.273 132 L C 1.703 178.685 176.870 0.187 0.000 1.144 132 L CA -0.634 54.267 54.840 0.101 0.000 0.863 132 L CB 0.595 42.669 42.059 0.024 0.000 1.140 132 L HN 0.093 nan 8.230 nan 0.000 0.463 133 Q N 2.825 122.702 119.800 0.128 0.000 1.984 133 Q HA 0.014 4.356 4.340 0.003 0.000 0.196 133 Q C 0.845 176.950 176.000 0.175 0.000 0.975 133 Q CA 1.496 57.391 55.803 0.154 0.000 0.827 133 Q CB 0.110 28.902 28.738 0.090 0.000 0.894 133 Q HN 0.664 nan 8.270 nan 0.000 0.438 134 M N 2.022 121.665 119.600 0.072 0.000 3.074 134 M HA 0.253 4.734 4.480 0.003 0.000 0.252 134 M C -2.522 173.743 176.300 -0.059 0.000 1.181 134 M CA -2.011 53.307 55.300 0.029 0.000 0.771 134 M CB 1.363 33.987 32.600 0.041 0.000 1.375 134 M HN -0.195 nan 8.290 nan 0.000 0.512 135 P HA 0.159 nan 4.420 nan 0.000 0.271 135 P C -0.848 176.337 177.300 -0.192 0.000 1.216 135 P CA 0.046 63.016 63.100 -0.217 0.000 0.771 135 P CB 0.805 32.287 31.700 -0.363 0.000 0.864 136 V N 1.294 121.127 119.914 -0.136 0.000 3.001 136 V HA 0.554 4.676 4.120 0.003 0.000 0.314 136 V C -0.400 175.590 176.094 -0.174 0.000 1.099 136 V CA -1.132 61.107 62.300 -0.102 0.000 0.989 136 V CB 2.140 33.946 31.823 -0.030 0.000 1.040 136 V HN 0.188 nan 8.190 nan 0.000 0.434 137 V N 3.747 123.560 119.914 -0.169 0.000 2.348 137 V HA 0.250 4.372 4.120 0.003 0.000 0.270 137 V C 1.248 177.082 176.094 -0.433 0.000 1.037 137 V CA 0.367 62.487 62.300 -0.300 0.000 0.872 137 V CB 0.765 32.354 31.823 -0.389 0.000 1.002 137 V HN 1.044 nan 8.190 nan 0.000 0.464 138 V N 1.512 121.051 119.914 -0.625 0.000 2.878 138 V HA 0.192 4.314 4.120 0.003 0.000 0.250 138 V C 0.524 176.290 176.094 -0.547 0.000 1.075 138 V CA 0.936 62.544 62.300 -1.154 0.000 1.096 138 V CB -0.190 30.835 31.823 -1.330 0.000 0.724 138 V HN 0.846 nan 8.190 nan 0.000 0.467 139 Q N 0.236 119.869 119.800 -0.278 0.000 2.479 139 Q HA 0.556 4.898 4.340 0.003 0.000 0.276 139 Q C -1.494 174.539 176.000 0.055 0.000 0.989 139 Q CA 0.111 55.923 55.803 0.014 0.000 0.864 139 Q CB 2.416 31.205 28.738 0.085 0.000 1.444 139 Q HN 0.650 nan 8.270 nan 0.000 0.388 140 S N 2.880 118.746 115.700 0.276 0.000 2.588 140 S HA 0.933 5.404 4.470 0.003 0.000 0.275 140 S C -0.674 174.078 174.600 0.254 0.000 1.130 140 S CA -0.732 57.626 58.200 0.264 0.000 0.855 140 S CB 1.995 65.444 63.200 0.415 0.000 1.116 140 S HN 0.796 nan 8.310 nan 0.000 0.472 141 M N 0.700 120.385 119.600 0.141 0.000 2.643 141 M HA 0.574 5.055 4.480 0.003 0.000 0.276 141 M C -2.574 173.798 176.300 0.121 0.000 1.200 141 M CA -0.863 54.501 55.300 0.107 0.000 0.863 141 M CB 1.620 34.250 32.600 0.050 0.000 1.711 141 M HN 0.803 nan 8.290 nan 0.000 0.492 142 Y N 2.594 122.880 120.300 -0.023 0.000 2.328 142 Y HA 0.653 5.205 4.550 0.003 0.000 0.336 142 Y C -1.302 174.542 175.900 -0.094 0.000 0.960 142 Y CA -0.884 57.156 58.100 -0.100 0.000 1.134 142 Y CB 1.223 39.520 38.460 -0.272 0.000 1.166 142 Y HN 0.601 nan 8.280 nan 0.000 0.464 143 I N 7.648 128.025 120.570 -0.321 0.000 2.339 143 I HA 0.119 4.291 4.170 0.003 0.000 0.290 143 I C 0.000 176.029 176.117 -0.147 0.000 0.994 143 I CA -0.327 60.936 61.300 -0.062 0.000 1.191 143 I CB 0.786 38.784 38.000 -0.005 0.000 1.343 143 I HN 0.742 nan 8.210 nan 0.000 0.458 144 F N 3.569 123.579 119.950 0.101 0.000 2.270 144 F HA 0.109 4.638 4.527 0.003 0.000 0.295 144 F C 1.214 177.046 175.800 0.053 0.000 1.087 144 F CA 0.219 58.290 58.000 0.119 0.000 1.365 144 F CB 0.024 39.127 39.000 0.172 0.000 1.056 144 F HN 0.371 nan 8.300 nan 0.000 0.506 145 K N 2.509 123.046 120.400 0.230 0.000 4.040 145 K HA -0.190 4.131 4.320 0.003 0.000 0.279 145 K C -0.460 176.160 176.600 0.033 0.000 0.890 145 K CA 0.158 56.513 56.287 0.114 0.000 0.782 145 K CB -0.921 31.635 32.500 0.094 0.000 1.613 145 K HN 0.368 nan 8.250 nan 0.000 0.440 146 Q N 0.513 120.290 119.800 -0.038 0.000 2.479 146 Q HA 0.055 4.396 4.340 0.003 0.000 0.267 146 Q C -1.900 173.887 176.000 -0.355 0.000 1.071 146 Q CA -0.857 54.814 55.803 -0.220 0.000 0.935 146 Q CB -0.053 28.400 28.738 -0.476 0.000 1.295 146 Q HN 0.289 nan 8.270 nan 0.000 0.476 147 P HA -0.044 nan 4.420 nan 0.000 0.271 147 P C -0.056 177.017 177.300 -0.378 0.000 1.218 147 P CA 0.397 63.272 63.100 -0.375 0.000 0.780 147 P CB 0.645 32.139 31.700 -0.342 0.000 0.901 148 H N 0.975 119.967 119.070 -0.131 0.000 4.912 148 H HA -0.236 4.321 4.556 0.003 0.000 0.078 148 H C 0.928 176.288 175.328 0.054 0.000 0.572 148 H CA 2.543 58.579 56.048 -0.020 0.000 1.083 148 H CB -1.998 27.796 29.762 0.054 0.000 0.482 148 H HN 0.646 nan 8.280 nan 0.000 0.736 149 F N 0.813 120.859 119.950 0.161 0.000 2.706 149 F HA 0.599 5.128 4.527 0.003 0.000 0.313 149 F C 1.431 177.282 175.800 0.085 0.000 1.096 149 F CA 0.174 58.235 58.000 0.102 0.000 1.219 149 F CB -0.026 39.025 39.000 0.084 0.000 1.051 149 F HN 0.204 nan 8.300 nan 0.000 0.568 150 G N 1.812 110.533 108.800 -0.133 0.000 2.109 150 G HA2 0.284 4.246 3.960 0.003 0.000 0.249 150 G HA3 0.284 4.246 3.960 0.003 0.000 0.249 150 G C 0.629 175.586 174.900 0.096 0.000 1.126 150 G CA 0.114 45.202 45.100 -0.021 0.000 0.923 150 G HN 0.668 nan 8.290 nan 0.000 0.439 151 G N 2.161 111.050 108.800 0.148 0.000 2.441 151 G HA2 0.428 4.390 3.960 0.003 0.000 0.243 151 G HA3 0.428 4.390 3.960 0.003 0.000 0.243 151 G C 0.504 175.445 174.900 0.068 0.000 1.281 151 G CA -0.098 45.075 45.100 0.121 0.000 0.854 151 G HN 0.964 nan 8.290 nan 0.000 0.560 152 E N -0.187 120.034 120.200 0.035 0.000 2.408 152 E HA 0.293 4.645 4.350 0.003 0.000 0.259 152 E C -0.903 175.684 176.600 -0.021 0.000 1.110 152 E CA -0.568 55.827 56.400 -0.008 0.000 0.929 152 E CB 1.066 30.738 29.700 -0.046 0.000 0.971 152 E HN 0.113 nan 8.360 nan 0.000 0.438 153 V N 2.483 122.369 119.914 -0.047 0.000 2.483 153 V HA 0.200 4.321 4.120 0.003 0.000 0.297 153 V C -0.190 175.852 176.094 -0.087 0.000 1.027 153 V CA -0.679 61.579 62.300 -0.070 0.000 0.855 153 V CB 1.432 33.233 31.823 -0.038 0.000 0.995 153 V HN 0.829 nan 8.190 nan 0.000 0.424 154 S N 5.429 121.075 115.700 -0.090 0.000 2.617 154 S HA 0.595 5.067 4.470 0.003 0.000 0.269 154 S C -2.720 171.882 174.600 0.004 0.000 1.292 154 S CA -1.512 56.636 58.200 -0.086 0.000 1.010 154 S CB 0.857 64.009 63.200 -0.080 0.000 0.944 154 S HN 0.513 nan 8.310 nan 0.000 0.536 155 P HA 0.139 nan 4.420 nan 0.000 0.264 155 P C -0.231 177.173 177.300 0.174 0.000 1.183 155 P CA 0.656 63.808 63.100 0.086 0.000 0.763 155 P CB 0.108 31.917 31.700 0.182 0.000 0.807 156 H N 0.648 119.693 119.070 -0.042 0.000 2.932 156 H HA 0.438 4.995 4.556 0.003 0.000 0.307 156 H C -1.559 173.816 175.328 0.078 0.000 1.391 156 H CA -0.933 55.138 56.048 0.038 0.000 1.130 156 H CB 0.866 30.700 29.762 0.120 0.000 1.836 156 H HN 0.330 nan 8.280 nan 0.000 0.522 157 Q N 0.169 120.075 119.800 0.176 0.000 2.353 157 Q HA 0.216 4.558 4.340 0.003 0.000 0.268 157 Q C -0.373 175.876 176.000 0.415 0.000 1.045 157 Q CA -0.848 55.086 55.803 0.218 0.000 0.811 157 Q CB 2.403 31.263 28.738 0.203 0.000 1.305 157 Q HN 0.519 nan 8.270 nan 0.000 0.447 158 D N 1.501 122.159 120.400 0.431 0.000 2.219 158 D HA -0.094 4.548 4.640 0.003 0.000 0.205 158 D C 1.511 178.061 176.300 0.417 0.000 0.970 158 D CA 1.006 55.306 54.000 0.500 0.000 0.851 158 D CB 0.136 41.193 40.800 0.428 0.000 0.943 158 D HN 0.675 nan 8.370 nan 0.000 0.488 159 A N 0.456 123.457 122.820 0.303 0.000 2.070 159 A HA -0.131 4.190 4.320 0.003 0.000 0.220 159 A C 2.347 180.078 177.584 0.244 0.000 1.159 159 A CA 1.256 53.429 52.037 0.227 0.000 0.656 159 A CB -0.379 18.730 19.000 0.183 0.000 0.800 159 A HN 0.108 nan 8.150 nan 0.000 0.453 160 S N -0.988 114.818 115.700 0.176 0.000 2.419 160 S HA -0.099 4.373 4.470 0.003 0.000 0.235 160 S C 1.259 175.692 174.600 -0.277 0.000 1.019 160 S CA 1.540 59.679 58.200 -0.100 0.000 0.982 160 S CB -0.410 62.627 63.200 -0.273 0.000 0.789 160 S HN 0.663 nan 8.310 nan 0.000 0.490 161 F N -0.081 119.991 119.950 0.203 0.000 2.622 161 F HA 0.407 4.935 4.527 0.002 0.000 0.288 161 F C 0.609 176.468 175.800 0.100 0.000 1.120 161 F CA 0.156 58.293 58.000 0.227 0.000 1.423 161 F CB 0.313 39.494 39.000 0.302 0.000 1.127 161 F HN -0.036 nan 8.300 nan 0.000 0.588 162 L N 0.272 121.603 121.223 0.179 0.000 2.594 162 L HA 0.268 4.610 4.340 0.003 0.000 0.245 162 L C -1.146 175.607 176.870 -0.196 0.000 1.460 162 L CA -0.447 54.344 54.840 -0.081 0.000 0.865 162 L CB 0.295 42.436 42.059 0.137 0.000 1.131 162 L HN 0.043 nan 8.230 nan 0.000 0.506 163 Y N 1.664 121.704 120.300 -0.434 0.000 2.301 163 Y HA 0.554 5.105 4.550 0.002 0.000 0.325 163 Y C 0.633 176.301 175.900 -0.387 0.000 1.203 163 Y CA -0.000 57.922 58.100 -0.297 0.000 1.255 163 Y CB 1.382 39.706 38.460 -0.227 0.000 1.232 163 Y HN 0.422 nan 8.280 nan 0.000 0.501 164 T N 0.463 114.658 114.554 -0.598 0.000 2.894 164 T HA 0.411 4.763 4.350 0.003 0.000 0.309 164 T C -1.413 173.037 174.700 -0.416 0.000 1.208 164 T CA -1.077 60.827 62.100 -0.326 0.000 1.016 164 T CB 1.599 70.409 68.868 -0.097 0.000 1.192 164 T HN 0.382 nan 8.240 nan 0.000 0.491 165 E N 2.835 122.933 120.200 -0.169 0.000 2.129 165 E HA 0.577 4.929 4.350 0.003 0.000 0.268 165 E C -2.384 174.189 176.600 -0.046 0.000 0.900 165 E CA -1.582 54.751 56.400 -0.112 0.000 0.755 165 E CB 1.833 31.518 29.700 -0.025 0.000 1.117 165 E HN 0.749 nan 8.360 nan 0.000 0.410 166 P HA 0.361 nan 4.420 nan 0.000 0.293 166 P C -0.047 177.177 177.300 -0.126 0.000 1.304 166 P CA -0.566 62.488 63.100 -0.076 0.000 0.767 166 P CB 1.008 32.691 31.700 -0.029 0.000 1.247 167 L N -1.750 119.400 121.223 -0.122 0.000 2.488 167 L HA 0.443 4.785 4.340 0.003 0.000 0.249 167 L C 1.545 178.399 176.870 -0.027 0.000 1.151 167 L CA 0.232 55.006 54.840 -0.109 0.000 0.806 167 L CB -0.478 41.535 42.059 -0.077 0.000 1.261 167 L HN 0.779 nan 8.230 nan 0.000 0.484 168 G N 0.200 108.999 108.800 -0.001 0.000 2.176 168 G HA2 -0.229 3.733 3.960 0.003 0.000 0.252 168 G HA3 -0.229 3.733 3.960 0.003 0.000 0.252 168 G C 0.767 175.637 174.900 -0.049 0.000 1.024 168 G CA 0.004 45.099 45.100 -0.010 0.000 0.755 168 G HN 0.545 nan 8.290 nan 0.000 0.507 169 R N -1.356 119.113 120.500 -0.052 0.000 2.469 169 R HA 0.298 4.640 4.340 0.003 0.000 0.250 169 R C 0.517 176.814 176.300 -0.004 0.000 0.909 169 R CA 0.308 56.398 56.100 -0.017 0.000 1.050 169 R CB 0.928 31.233 30.300 0.008 0.000 1.256 169 R HN 0.371 nan 8.270 nan 0.000 0.550 170 V N 2.272 122.180 119.914 -0.009 0.000 2.513 170 V HA 0.408 4.530 4.120 0.003 0.000 0.299 170 V C -0.710 175.388 176.094 0.006 0.000 1.035 170 V CA -0.942 61.385 62.300 0.045 0.000 0.889 170 V CB 2.098 33.998 31.823 0.129 0.000 0.988 170 V HN -0.033 nan 8.190 nan 0.000 0.440 171 L N 4.098 125.328 121.223 0.012 0.000 2.385 171 L HA 0.917 5.259 4.340 0.003 0.000 0.273 171 L C 0.246 177.053 176.870 -0.104 0.000 0.990 171 L CA 0.135 54.952 54.840 -0.037 0.000 0.821 171 L CB 1.898 43.908 42.059 -0.083 0.000 1.279 171 L HN 0.693 nan 8.230 nan 0.000 0.412 172 G N 3.900 112.612 108.800 -0.147 0.000 2.348 172 G HA2 0.579 4.541 3.960 0.003 0.000 0.312 172 G HA3 0.579 4.541 3.960 0.003 0.000 0.312 172 G C -1.408 173.204 174.900 -0.480 0.000 1.126 172 G CA -0.419 44.398 45.100 -0.473 0.000 0.865 172 G HN 0.502 nan 8.290 nan 0.000 0.474 173 V N 2.315 121.777 119.914 -0.753 0.000 2.444 173 V HA 0.496 4.618 4.120 0.003 0.000 0.294 173 V C -1.145 174.591 176.094 -0.598 0.000 1.022 173 V CA -0.755 61.084 62.300 -0.769 0.000 0.850 173 V CB 1.650 32.631 31.823 -1.403 0.000 0.992 173 V HN 0.796 nan 8.190 nan 0.000 0.426 174 W N 6.774 127.786 121.300 -0.479 0.000 2.538 174 W HA 0.793 5.454 4.660 0.003 0.000 0.322 174 W C -1.137 175.254 176.519 -0.214 0.000 1.028 174 W CA -0.532 56.630 57.345 -0.305 0.000 1.228 174 W CB 1.323 30.678 29.460 -0.174 0.000 1.356 174 W HN 0.431 nan 8.180 nan 0.000 0.452 175 I N 5.664 125.900 120.570 -0.556 0.000 2.433 175 I HA 0.453 4.625 4.170 0.003 0.000 0.292 175 I C 0.278 175.962 176.117 -0.721 0.000 1.001 175 I CA -0.942 60.131 61.300 -0.378 0.000 1.119 175 I CB 1.892 39.856 38.000 -0.060 0.000 1.289 175 I HN 0.571 nan 8.210 nan 0.000 0.438 176 A N 5.991 128.506 122.820 -0.508 0.000 2.343 176 A HA 0.374 4.696 4.320 0.003 0.000 0.305 176 A C 0.879 178.341 177.584 -0.204 0.000 1.308 176 A CA -0.343 51.421 52.037 -0.454 0.000 0.949 176 A CB 0.232 19.195 19.000 -0.062 0.000 1.148 176 A HN 0.653 nan 8.150 nan 0.000 0.545 177 V N 2.366 122.147 119.914 -0.222 0.000 3.041 177 V HA -0.005 4.117 4.120 0.003 0.000 0.260 177 V C 0.935 177.015 176.094 -0.022 0.000 1.105 177 V CA 1.493 63.751 62.300 -0.070 0.000 1.125 177 V CB -0.968 30.829 31.823 -0.043 0.000 0.730 177 V HN 0.860 nan 8.190 nan 0.000 0.479 178 E N -1.035 119.144 120.200 -0.035 0.000 2.429 178 E HA 0.311 4.663 4.350 0.003 0.000 0.276 178 E C -1.390 175.227 176.600 0.030 0.000 0.953 178 E CA -0.987 55.419 56.400 0.010 0.000 0.787 178 E CB 1.424 31.134 29.700 0.018 0.000 1.307 178 E HN 0.063 nan 8.360 nan 0.000 0.458 179 D N 1.115 121.541 120.400 0.043 0.000 2.450 179 D HA 0.223 4.865 4.640 0.003 0.000 0.247 179 D C -0.808 175.540 176.300 0.080 0.000 1.162 179 D CA 0.424 54.459 54.000 0.060 0.000 0.879 179 D CB 0.785 41.612 40.800 0.045 0.000 1.163 179 D HN 0.393 nan 8.370 nan 0.000 0.472 180 A N 2.528 125.419 122.820 0.118 0.000 2.249 180 A HA 0.584 4.906 4.320 0.003 0.000 0.314 180 A C 0.419 178.042 177.584 0.065 0.000 1.290 180 A CA -0.612 51.506 52.037 0.135 0.000 0.893 180 A CB 0.426 19.581 19.000 0.258 0.000 1.165 180 A HN 0.531 nan 8.150 nan 0.000 0.530 181 T N -0.143 114.437 114.554 0.044 0.000 2.910 181 T HA 0.537 4.889 4.350 0.003 0.000 0.287 181 T C 1.065 175.771 174.700 0.009 0.000 1.050 181 T CA -0.755 61.355 62.100 0.016 0.000 1.011 181 T CB 0.626 69.508 68.868 0.023 0.000 1.195 181 T HN 0.289 nan 8.240 nan 0.000 0.540 182 L N 0.080 121.301 121.223 -0.002 0.000 2.127 182 L HA -0.096 4.245 4.340 0.003 0.000 0.211 182 L C 2.497 179.421 176.870 0.090 0.000 1.089 182 L CA 1.470 56.334 54.840 0.040 0.000 0.757 182 L CB -0.548 41.536 42.059 0.041 0.000 0.899 182 L HN 0.699 nan 8.230 nan 0.000 0.434 183 E N -0.005 120.230 120.200 0.058 0.000 2.158 183 E HA -0.110 4.242 4.350 0.003 0.000 0.191 183 E C 1.318 177.944 176.600 0.043 0.000 0.982 183 E CA 0.815 57.246 56.400 0.051 0.000 0.823 183 E CB -0.141 29.579 29.700 0.033 0.000 0.766 183 E HN 0.536 nan 8.360 nan 0.000 0.468 184 N N -0.888 117.838 118.700 0.042 0.000 2.235 184 N HA 0.156 4.898 4.740 0.003 0.000 0.231 184 N C 0.455 175.997 175.510 0.055 0.000 1.177 184 N CA 0.425 53.491 53.050 0.028 0.000 0.874 184 N CB 0.963 39.457 38.487 0.012 0.000 1.097 184 N HN 0.077 nan 8.380 nan 0.000 0.518 185 G N 0.481 109.332 108.800 0.084 0.000 2.173 185 G HA2 -0.209 3.752 3.960 0.003 0.000 0.174 185 G HA3 -0.209 3.752 3.960 0.003 0.000 0.174 185 G C 0.335 175.303 174.900 0.113 0.000 1.025 185 G CA -0.389 44.774 45.100 0.105 0.000 0.706 185 G HN 0.867 nan 8.290 nan 0.000 0.499 186 C N -0.399 118.951 119.300 0.083 0.000 2.758 186 C HA 0.699 5.161 4.460 0.003 0.000 0.371 186 C C 1.510 176.457 174.990 -0.073 0.000 1.342 186 C CA -1.108 57.898 59.018 -0.020 0.000 2.257 186 C CB -0.217 27.459 27.740 -0.107 0.000 2.621 186 C HN 0.578 nan 8.230 nan 0.000 0.730 187 L N 0.647 121.697 121.223 -0.290 0.000 2.439 187 L HA 0.407 4.749 4.340 0.003 0.000 0.261 187 L C -0.385 176.268 176.870 -0.362 0.000 1.153 187 L CA 0.067 54.690 54.840 -0.362 0.000 0.808 187 L CB 0.384 42.019 42.059 -0.707 0.000 1.126 187 L HN 0.756 nan 8.230 nan 0.000 0.460 188 W N 1.165 122.164 121.300 -0.501 0.000 2.915 188 W HA 0.587 5.249 4.660 0.003 0.000 0.337 188 W C -0.858 175.397 176.519 -0.440 0.000 1.102 188 W CA -0.391 56.772 57.345 -0.303 0.000 1.224 188 W CB 1.117 30.502 29.460 -0.126 0.000 1.416 188 W HN 0.010 nan 8.180 nan 0.000 0.503 189 F N 2.006 122.019 119.950 0.105 0.000 2.579 189 F HA 0.622 5.150 4.527 0.003 0.000 0.324 189 F C 0.103 175.854 175.800 -0.081 0.000 1.058 189 F CA -1.341 56.605 58.000 -0.089 0.000 0.944 189 F CB 1.238 39.772 39.000 -0.777 0.000 1.245 189 F HN -0.072 nan 8.300 nan 0.000 0.477 190 I N 3.736 124.269 120.570 -0.063 0.000 2.291 190 I HA 0.284 4.456 4.170 0.003 0.000 0.290 190 I C -2.450 173.726 176.117 0.098 0.000 1.050 190 I CA -2.003 59.205 61.300 -0.153 0.000 1.245 190 I CB 0.932 38.706 38.000 -0.376 0.000 1.405 190 I HN 0.173 nan 8.210 nan 0.000 0.478 191 P HA 0.095 nan 4.420 nan 0.000 0.267 191 P C 0.831 178.213 177.300 0.137 0.000 1.205 191 P CA 0.496 63.762 63.100 0.278 0.000 0.765 191 P CB 0.719 32.559 31.700 0.233 0.000 0.828 192 G N 2.533 111.443 108.800 0.184 0.000 2.141 192 G HA2 -0.257 3.705 3.960 0.003 0.000 0.231 192 G HA3 -0.257 3.705 3.960 0.003 0.000 0.231 192 G C 0.727 175.621 174.900 -0.010 0.000 0.984 192 G CA 0.347 45.495 45.100 0.079 0.000 0.660 192 G HN 0.584 nan 8.290 nan 0.000 0.525 193 S N 0.562 116.324 115.700 0.103 0.000 2.634 193 S HA 0.181 4.653 4.470 0.003 0.000 0.221 193 S C 1.259 175.866 174.600 0.012 0.000 0.952 193 S CA 0.650 58.860 58.200 0.015 0.000 0.930 193 S CB -0.387 62.821 63.200 0.013 0.000 0.780 193 S HN 0.981 nan 8.310 nan 0.000 0.498 194 H N 0.062 119.046 119.070 -0.144 0.000 2.487 194 H HA 0.302 4.860 4.556 0.003 0.000 0.290 194 H C 0.743 175.930 175.328 -0.235 0.000 1.081 194 H CA 0.500 56.412 56.048 -0.226 0.000 1.116 194 H CB -0.581 28.869 29.762 -0.520 0.000 1.560 194 H HN 0.498 nan 8.280 nan 0.000 0.548 195 T N -3.064 111.255 114.554 -0.391 0.000 3.091 195 T HA 0.151 4.502 4.350 0.003 0.000 0.277 195 T C 0.648 175.260 174.700 -0.147 0.000 0.996 195 T CA -0.030 61.875 62.100 -0.325 0.000 0.897 195 T CB -0.105 68.521 68.868 -0.404 0.000 1.109 195 T HN 0.153 nan 8.240 nan 0.000 0.534 196 S N 0.601 116.249 115.700 -0.087 0.000 2.558 196 S HA 0.607 5.079 4.470 0.003 0.000 0.238 196 S C 0.955 175.555 174.600 -0.001 0.000 1.183 196 S CA 0.280 58.456 58.200 -0.041 0.000 1.185 196 S CB -0.830 62.345 63.200 -0.040 0.000 1.003 196 S HN 1.257 nan 8.310 nan 0.000 0.478 197 G N 0.887 109.700 108.800 0.023 0.000 2.697 197 G HA2 -0.193 3.768 3.960 0.003 0.000 0.240 197 G HA3 -0.193 3.768 3.960 0.003 0.000 0.240 197 G C -0.256 174.692 174.900 0.081 0.000 1.346 197 G CA -0.235 44.903 45.100 0.064 0.000 0.887 197 G HN 1.657 nan 8.290 nan 0.000 0.569 198 V N -3.637 116.343 119.914 0.109 0.000 2.667 198 V HA 0.859 4.981 4.120 0.003 0.000 0.308 198 V C 0.909 177.032 176.094 0.049 0.000 1.048 198 V CA 0.588 62.946 62.300 0.097 0.000 0.928 198 V CB 1.649 33.559 31.823 0.145 0.000 1.004 198 V HN 1.250 nan 8.190 nan 0.000 0.444 199 S N 2.096 117.808 115.700 0.021 0.000 2.478 199 S HA 0.238 4.710 4.470 0.003 0.000 0.222 199 S C 0.665 175.245 174.600 -0.033 0.000 1.008 199 S CA 0.442 58.638 58.200 -0.007 0.000 0.928 199 S CB -0.197 62.996 63.200 -0.011 0.000 0.781 199 S HN 0.863 nan 8.310 nan 0.000 0.518 200 R N 0.695 121.168 120.500 -0.045 0.000 2.626 200 R HA 0.485 4.827 4.340 0.003 0.000 0.274 200 R C -1.776 174.460 176.300 -0.107 0.000 1.031 200 R CA -0.620 55.435 56.100 -0.075 0.000 0.898 200 R CB 1.257 31.490 30.300 -0.112 0.000 1.222 200 R HN 0.040 nan 8.270 nan 0.000 0.455 201 R N 2.797 123.227 120.500 -0.116 0.000 2.807 201 R HA 0.412 4.754 4.340 0.003 0.000 0.276 201 R C -0.765 175.489 176.300 -0.077 0.000 0.979 201 R CA -0.971 55.019 56.100 -0.183 0.000 0.928 201 R CB 2.427 32.526 30.300 -0.334 0.000 1.191 201 R HN 0.542 nan 8.270 nan 0.000 0.471 202 M N 3.054 122.554 119.600 -0.166 0.000 2.157 202 M HA 0.376 4.858 4.480 0.003 0.000 0.354 202 M C -0.906 175.324 176.300 -0.116 0.000 1.170 202 M CA -0.685 54.511 55.300 -0.174 0.000 1.060 202 M CB 1.235 33.752 32.600 -0.139 0.000 1.615 202 M HN 0.514 nan 8.290 nan 0.000 0.460 203 V N 2.561 122.387 119.914 -0.147 0.000 2.715 203 V HA 0.683 4.805 4.120 0.003 0.000 0.310 203 V C -0.695 175.376 176.094 -0.038 0.000 1.054 203 V CA -1.051 61.201 62.300 -0.080 0.000 0.928 203 V CB 1.718 33.484 31.823 -0.095 0.000 1.007 203 V HN 1.053 nan 8.190 nan 0.000 0.437 204 R N 2.523 123.035 120.500 0.021 0.000 2.457 204 R HA 0.768 5.110 4.340 0.003 0.000 0.284 204 R C 0.070 176.382 176.300 0.019 0.000 1.024 204 R CA 0.066 56.199 56.100 0.055 0.000 1.025 204 R CB 1.420 31.779 30.300 0.098 0.000 1.063 204 R HN 1.180 nan 8.270 nan 0.000 0.493 205 A N 5.080 127.913 122.820 0.022 0.000 2.354 205 A HA 0.405 4.726 4.320 0.003 0.000 0.269 205 A C -1.779 175.816 177.584 0.019 0.000 1.109 205 A CA -1.333 50.711 52.037 0.011 0.000 0.800 205 A CB -0.216 18.788 19.000 0.007 0.000 1.045 205 A HN 0.751 nan 8.150 nan 0.000 0.489 212 G N 0.440 109.267 108.800 0.045 0.000 2.328 212 G HA2 0.638 4.600 3.960 0.003 0.000 0.295 212 G HA3 0.638 4.600 3.960 0.003 0.000 0.295 212 G C -1.271 173.643 174.900 0.023 0.000 1.413 212 G CA 0.072 45.190 45.100 0.031 0.000 0.817 212 G HN 0.940 nan 8.290 nan 0.000 0.546 213 T N -2.290 112.255 114.554 -0.016 0.000 2.907 213 T HA 0.943 5.295 4.350 0.003 0.000 0.290 213 T C 0.113 174.695 174.700 -0.197 0.000 1.066 213 T CA 0.276 62.326 62.100 -0.083 0.000 1.012 213 T CB 1.798 70.623 68.868 -0.071 0.000 1.184 213 T HN 2.327 nan 8.240 nan 0.000 0.522 214 S N -0.171 115.330 115.700 -0.332 0.000 2.655 214 S HA 0.704 5.176 4.470 0.003 0.000 0.266 214 S C -1.934 172.317 174.600 -0.582 0.000 1.149 214 S CA -1.190 56.770 58.200 -0.400 0.000 0.818 214 S CB 0.474 63.583 63.200 -0.152 0.000 1.130 214 S HN 0.689 nan 8.310 nan 0.000 0.476 215 F N 0.540 120.462 119.950 -0.046 0.000 2.520 215 F HA 0.654 5.184 4.527 0.004 0.000 0.322 215 F C -0.323 175.429 175.800 -0.081 0.000 1.103 215 F CA -0.864 57.088 58.000 -0.080 0.000 0.926 215 F CB 1.584 40.535 39.000 -0.081 0.000 1.154 215 F HN 0.428 nan 8.300 nan 0.000 0.453 216 L N 2.631 123.901 121.223 0.078 0.000 2.325 216 L HA 0.769 5.111 4.340 0.003 0.000 0.279 216 L C 0.719 177.592 176.870 0.004 0.000 1.054 216 L CA -0.314 54.529 54.840 0.006 0.000 0.804 216 L CB 1.093 43.112 42.059 -0.066 0.000 1.200 216 L HN 0.922 nan 8.230 nan 0.000 0.436 217 G N 2.715 111.509 108.800 -0.011 0.000 2.697 217 G HA2 -0.119 3.843 3.960 0.003 0.000 0.240 217 G HA3 -0.119 3.843 3.960 0.003 0.000 0.240 217 G C -0.512 174.365 174.900 -0.037 0.000 1.346 217 G CA -0.220 44.864 45.100 -0.027 0.000 0.887 217 G HN 1.034 nan 8.290 nan 0.000 0.569 218 S N -1.389 114.275 115.700 -0.060 0.000 2.537 218 S HA 0.600 5.072 4.470 0.003 0.000 0.271 218 S C -1.091 173.457 174.600 -0.087 0.000 1.148 218 S CA -0.344 57.800 58.200 -0.094 0.000 0.868 218 S CB 2.386 65.545 63.200 -0.070 0.000 1.115 218 S HN 1.064 nan 8.310 nan 0.000 0.461 219 E N 2.931 123.064 120.200 -0.113 0.000 2.257 219 E HA 0.484 4.836 4.350 0.003 0.000 0.278 219 E C -1.953 174.619 176.600 -0.046 0.000 1.049 219 E CA -1.443 54.913 56.400 -0.072 0.000 0.876 219 E CB 0.421 30.070 29.700 -0.085 0.000 1.035 219 E HN 0.527 nan 8.360 nan 0.000 0.419 220 P HA 0.229 nan 4.420 nan 0.000 0.274 220 P C -1.113 176.184 177.300 -0.006 0.000 1.256 220 P CA -0.598 62.492 63.100 -0.017 0.000 0.795 220 P CB 0.868 32.560 31.700 -0.012 0.000 1.038 221 A N 2.035 124.852 122.820 -0.006 0.000 2.327 221 A HA 0.554 4.875 4.320 0.003 0.000 0.283 221 A C 0.131 177.725 177.584 0.016 0.000 1.127 221 A CA -0.495 51.545 52.037 0.005 0.000 0.810 221 A CB 0.218 19.216 19.000 -0.004 0.000 1.066 221 A HN 0.541 nan 8.150 nan 0.000 0.492 222 R N 1.491 122.017 120.500 0.043 0.000 2.604 222 R HA 0.355 4.697 4.340 0.003 0.000 0.281 222 R C -1.761 174.586 176.300 0.079 0.000 1.020 222 R CA -0.969 55.158 56.100 0.045 0.000 0.899 222 R CB 1.671 31.997 30.300 0.044 0.000 1.205 222 R HN 0.800 nan 8.270 nan 0.000 0.450 223 D N 1.915 122.343 120.400 0.047 0.000 2.401 223 D HA -0.053 4.589 4.640 0.003 0.000 0.254 223 D C 0.544 176.920 176.300 0.127 0.000 1.192 223 D CA -0.250 53.786 54.000 0.059 0.000 0.885 223 D CB 0.569 41.388 40.800 0.031 0.000 1.147 223 D HN 0.354 nan 8.370 nan 0.000 0.478 224 N N 1.458 120.236 118.700 0.129 0.000 2.247 224 N HA -0.232 4.510 4.740 0.003 0.000 0.189 224 N C 1.340 176.970 175.510 0.201 0.000 1.009 224 N CA 1.418 54.565 53.050 0.162 0.000 0.872 224 N CB -0.172 38.301 38.487 -0.023 0.000 0.980 224 N HN 0.562 nan 8.380 nan 0.000 0.436 225 S N -0.813 114.961 115.700 0.123 0.000 2.507 225 S HA 0.000 4.472 4.470 0.003 0.000 0.235 225 S C 1.830 176.505 174.600 0.124 0.000 0.988 225 S CA 0.358 58.628 58.200 0.117 0.000 0.944 225 S CB -0.291 62.952 63.200 0.071 0.000 0.762 225 S HN 0.312 nan 8.310 nan 0.000 0.526 226 L N -0.341 120.934 121.223 0.086 0.000 2.492 226 L HA 0.310 4.651 4.340 0.003 0.000 0.223 226 L C -0.039 176.811 176.870 -0.033 0.000 1.132 226 L CA 0.060 54.893 54.840 -0.012 0.000 0.850 226 L CB -0.233 41.753 42.059 -0.121 0.000 0.966 226 L HN 0.255 nan 8.230 nan 0.000 0.454 227 F N 0.376 120.399 119.950 0.121 0.000 2.427 227 F HA 0.252 4.781 4.527 0.003 0.000 0.352 227 F C 0.423 176.443 175.800 0.368 0.000 1.100 227 F CA -0.689 57.443 58.000 0.219 0.000 1.191 227 F CB 1.027 40.134 39.000 0.179 0.000 1.128 227 F HN -0.319 nan 8.300 nan 0.000 0.533 228 V N 2.675 122.872 119.914 0.471 0.000 2.513 228 V HA 0.672 4.794 4.120 0.003 0.000 0.299 228 V C -2.683 173.393 176.094 -0.031 0.000 1.035 228 V CA -2.741 59.713 62.300 0.256 0.000 0.889 228 V CB 1.449 33.377 31.823 0.177 0.000 0.988 228 V HN 0.491 nan 8.190 nan 0.000 0.440 229 P HA 0.287 nan 4.420 nan 0.000 0.279 229 P C -0.133 176.873 177.300 -0.490 0.000 1.239 229 P CA 0.185 62.598 63.100 -1.145 0.000 0.789 229 P CB 1.206 32.078 31.700 -1.381 0.000 0.933 230 T N -0.020 114.288 114.554 -0.410 0.000 3.331 230 T HA 0.389 4.741 4.350 0.003 0.000 0.381 230 T C -2.379 172.218 174.700 -0.172 0.000 1.656 230 T CA -2.384 59.617 62.100 -0.166 0.000 1.453 230 T CB 0.011 68.877 68.868 -0.004 0.000 1.066 230 T HN 0.197 nan 8.240 nan 0.000 0.655 231 P HA 0.467 nan 4.420 nan 0.000 0.275 231 P C -0.218 177.078 177.300 -0.005 0.000 1.228 231 P CA -0.288 62.764 63.100 -0.081 0.000 0.786 231 P CB 1.507 33.157 31.700 -0.083 0.000 0.927 232 V N -1.058 118.888 119.914 0.054 0.000 3.216 232 V HA 0.444 4.566 4.120 0.003 0.000 0.302 232 V C -0.852 175.301 176.094 0.097 0.000 1.286 232 V CA -1.020 61.333 62.300 0.089 0.000 1.048 232 V CB 1.898 33.811 31.823 0.150 0.000 1.081 232 V HN 0.403 nan 8.190 nan 0.000 0.442 233 Q N 1.047 120.898 119.800 0.085 0.000 2.221 233 Q HA 0.423 4.764 4.340 0.003 0.000 0.242 233 Q C 0.031 176.078 176.000 0.078 0.000 0.940 233 Q CA -0.740 55.105 55.803 0.071 0.000 0.896 233 Q CB 1.730 30.501 28.738 0.054 0.000 1.226 233 Q HN 0.845 nan 8.270 nan 0.000 0.463 234 R N -0.212 120.323 120.500 0.058 0.000 2.500 234 R HA -0.050 4.292 4.340 0.003 0.000 0.281 234 R C 0.717 177.051 176.300 0.056 0.000 0.953 234 R CA 1.643 57.770 56.100 0.045 0.000 1.108 234 R CB -0.297 30.024 30.300 0.035 0.000 0.901 234 R HN 0.927 nan 8.270 nan 0.000 0.410 235 G N 1.824 110.658 108.800 0.058 0.000 2.213 235 G HA2 -0.296 3.666 3.960 0.003 0.000 0.236 235 G HA3 -0.296 3.666 3.960 0.003 0.000 0.236 235 G C 0.186 175.171 174.900 0.141 0.000 0.991 235 G CA 0.038 45.194 45.100 0.093 0.000 0.629 235 G HN 1.029 nan 8.290 nan 0.000 0.517 236 A N 0.124 123.020 122.820 0.126 0.000 2.483 236 A HA 0.631 4.953 4.320 0.003 0.000 0.238 236 A C 0.260 177.927 177.584 0.139 0.000 1.070 236 A CA 0.826 52.955 52.037 0.153 0.000 0.770 236 A CB 0.608 19.708 19.000 0.168 0.000 1.008 236 A HN 1.573 nan 8.150 nan 0.000 0.497 237 L N 3.162 124.434 121.223 0.082 0.000 2.322 237 L HA 0.674 5.016 4.340 0.003 0.000 0.281 237 L C -1.061 175.796 176.870 -0.022 0.000 1.014 237 L CA -0.671 54.118 54.840 -0.084 0.000 0.815 237 L CB 1.790 43.508 42.059 -0.569 0.000 1.247 237 L HN 0.431 nan 8.230 nan 0.000 0.421 238 V N 6.093 126.061 119.914 0.089 0.000 2.417 238 V HA 0.378 4.500 4.120 0.003 0.000 0.291 238 V C 0.128 176.170 176.094 -0.087 0.000 1.024 238 V CA -0.525 61.795 62.300 0.034 0.000 0.861 238 V CB 1.594 33.472 31.823 0.091 0.000 0.985 238 V HN 0.646 nan 8.190 nan 0.000 0.436 239 L N 5.702 126.824 121.223 -0.170 0.000 2.312 239 L HA 0.575 4.917 4.340 0.003 0.000 0.281 239 L C -0.635 176.225 176.870 -0.017 0.000 1.070 239 L CA -0.307 54.388 54.840 -0.242 0.000 0.805 239 L CB 1.424 43.149 42.059 -0.557 0.000 1.174 239 L HN 0.529 nan 8.230 nan 0.000 0.434 240 I N 3.131 123.711 120.570 0.017 0.000 2.439 240 I HA 0.225 4.397 4.170 0.003 0.000 0.283 240 I C -0.053 176.188 176.117 0.206 0.000 1.023 240 I CA -0.655 60.705 61.300 0.101 0.000 1.100 240 I CB 1.313 39.292 38.000 -0.035 0.000 1.238 240 I HN 0.542 nan 8.210 nan 0.000 0.445 241 H N 4.925 124.078 119.070 0.139 0.000 2.897 241 H HA 0.053 4.611 4.556 0.003 0.000 0.347 241 H C 1.170 176.567 175.328 0.116 0.000 1.068 241 H CA 1.044 57.133 56.048 0.069 0.000 1.426 241 H CB 1.747 31.358 29.762 -0.251 0.000 1.410 241 H HN 0.834 nan 8.280 nan 0.000 0.597 242 G N 3.518 112.319 108.800 0.003 0.000 2.462 242 G HA2 -0.234 3.727 3.960 0.003 0.000 0.220 242 G HA3 -0.234 3.727 3.960 0.003 0.000 0.220 242 G C 1.097 176.179 174.900 0.304 0.000 1.121 242 G CA 0.749 45.947 45.100 0.163 0.000 0.758 242 G HN 0.662 nan 8.290 nan 0.000 0.559 243 E N -1.088 119.404 120.200 0.487 0.000 2.498 243 E HA 0.282 4.634 4.350 0.003 0.000 0.203 243 E C 0.439 177.216 176.600 0.295 0.000 1.013 243 E CA -0.448 56.170 56.400 0.363 0.000 0.927 243 E CB 1.112 31.004 29.700 0.320 0.000 1.012 243 E HN 0.159 nan 8.360 nan 0.000 0.482 244 V N 1.357 121.460 119.914 0.315 0.000 2.811 244 V HA 0.051 4.173 4.120 0.003 0.000 0.302 244 V C -0.082 176.188 176.094 0.293 0.000 1.063 244 V CA -0.299 62.155 62.300 0.258 0.000 1.088 244 V CB 1.177 33.133 31.823 0.222 0.000 0.982 244 V HN -0.114 nan 8.190 nan 0.000 0.485 245 V N 7.618 127.662 119.914 0.216 0.000 2.406 245 V HA 0.479 4.601 4.120 0.003 0.000 0.272 245 V C 0.029 176.259 176.094 0.228 0.000 1.043 245 V CA -0.334 62.062 62.300 0.160 0.000 0.915 245 V CB 0.772 32.628 31.823 0.055 0.000 0.988 245 V HN 1.072 nan 8.190 nan 0.000 0.466 246 H N 4.220 123.257 119.070 -0.053 0.000 2.946 246 H HA 0.820 5.378 4.556 0.003 0.000 0.365 246 H C -1.086 174.175 175.328 -0.112 0.000 1.197 246 H CA -1.249 54.684 56.048 -0.191 0.000 1.131 246 H CB 2.536 31.859 29.762 -0.732 0.000 1.849 246 H HN 0.635 nan 8.280 nan 0.000 0.555 247 K N 0.271 120.572 120.400 -0.165 0.000 2.548 247 K HA 0.566 4.888 4.320 0.003 0.000 0.282 247 K C -1.666 174.852 176.600 -0.137 0.000 1.006 247 K CA -0.732 55.433 56.287 -0.205 0.000 0.892 247 K CB 2.236 34.469 32.500 -0.445 0.000 1.499 247 K HN 0.806 nan 8.250 nan 0.000 0.433 248 S N 0.484 116.124 115.700 -0.100 0.000 2.541 248 S HA 0.467 4.938 4.470 0.003 0.000 0.280 248 S C -0.922 173.636 174.600 -0.070 0.000 1.112 248 S CA -1.097 57.100 58.200 -0.006 0.000 0.925 248 S CB 1.618 64.839 63.200 0.034 0.000 1.067 248 S HN 0.624 nan 8.310 nan 0.000 0.479 249 K N 1.215 121.588 120.400 -0.046 0.000 2.138 249 K HA 0.249 4.571 4.320 0.003 0.000 0.251 249 K C 0.300 176.900 176.600 -0.001 0.000 1.015 249 K CA -0.642 55.600 56.287 -0.074 0.000 0.917 249 K CB 0.468 32.920 32.500 -0.081 0.000 1.021 249 K HN 0.730 nan 8.250 nan 0.000 0.485 250 Q N 1.385 121.183 119.800 -0.004 0.000 2.386 250 Q HA -0.098 4.243 4.340 0.003 0.000 0.282 250 Q C -0.353 175.667 176.000 0.034 0.000 1.050 250 Q CA 0.025 55.846 55.803 0.029 0.000 0.918 250 Q CB 0.498 29.260 28.738 0.040 0.000 1.266 250 Q HN 0.343 nan 8.270 nan 0.000 0.423 251 N N 4.014 122.730 118.700 0.027 0.000 2.439 251 N HA 0.075 4.817 4.740 0.003 0.000 0.243 251 N C -0.253 175.249 175.510 -0.014 0.000 1.088 251 N CA 0.172 53.221 53.050 -0.002 0.000 0.940 251 N CB 0.305 38.770 38.487 -0.036 0.000 1.180 251 N HN 0.671 nan 8.380 nan 0.000 0.505 252 L N 1.309 122.537 121.223 0.009 0.000 2.611 252 L HA 0.113 4.454 4.340 0.003 0.000 0.229 252 L C 1.051 177.915 176.870 -0.009 0.000 1.137 252 L CA -0.135 54.730 54.840 0.041 0.000 0.901 252 L CB -0.451 41.647 42.059 0.064 0.000 1.098 252 L HN 0.458 nan 8.230 nan 0.000 0.456 253 S N -1.503 114.123 115.700 -0.123 0.000 2.730 253 S HA 0.154 4.626 4.470 0.003 0.000 0.284 253 S C 0.631 174.936 174.600 -0.491 0.000 1.153 253 S CA -0.471 57.621 58.200 -0.181 0.000 0.995 253 S CB 1.411 64.556 63.200 -0.092 0.000 1.058 253 S HN 0.264 nan 8.310 nan 0.000 0.552 254 D N -0.677 119.529 120.400 -0.324 0.000 2.328 254 D HA 0.058 4.700 4.640 0.003 0.000 0.226 254 D C 0.669 176.863 176.300 -0.175 0.000 1.066 254 D CA -0.112 53.691 54.000 -0.328 0.000 0.861 254 D CB -0.259 40.545 40.800 0.006 0.000 0.912 254 D HN 0.672 nan 8.370 nan 0.000 0.521 255 R N -0.337 120.074 120.500 -0.149 0.000 2.795 255 R HA 0.552 4.893 4.340 0.003 0.000 0.275 255 R C -0.234 176.026 176.300 -0.066 0.000 0.981 255 R CA -0.729 55.329 56.100 -0.070 0.000 0.917 255 R CB 1.111 31.396 30.300 -0.024 0.000 1.202 255 R HN -0.016 nan 8.270 nan 0.000 0.469 256 S N 1.184 116.874 115.700 -0.018 0.000 2.626 256 S HA 0.211 4.683 4.470 0.003 0.000 0.257 256 S C 0.226 174.843 174.600 0.027 0.000 1.288 256 S CA -0.738 57.470 58.200 0.013 0.000 0.980 256 S CB 0.763 64.013 63.200 0.084 0.000 0.975 256 S HN 0.747 nan 8.310 nan 0.000 0.577 257 R N 0.886 121.413 120.500 0.045 0.000 2.655 257 R HA 0.170 4.512 4.340 0.003 0.000 0.261 257 R C -0.819 175.485 176.300 0.007 0.000 1.624 257 R CA -0.130 56.000 56.100 0.050 0.000 1.655 257 R CB 0.290 30.642 30.300 0.086 0.000 1.356 257 R HN 0.793 nan 8.270 nan 0.000 0.684 258 Q N 0.900 120.671 119.800 -0.048 0.000 2.364 258 Q HA 0.395 4.737 4.340 0.003 0.000 0.267 258 Q C -0.591 175.160 176.000 -0.415 0.000 0.999 258 Q CA 0.432 56.100 55.803 -0.226 0.000 0.886 258 Q CB 1.519 30.202 28.738 -0.092 0.000 1.243 258 Q HN 0.529 nan 8.270 nan 0.000 0.415 259 A N 2.592 124.965 122.820 -0.745 0.000 2.574 259 A HA 0.474 4.796 4.320 0.003 0.000 0.297 259 A C -2.207 174.854 177.584 -0.871 0.000 1.062 259 A CA -0.589 50.947 52.037 -0.835 0.000 0.686 259 A CB 1.144 19.563 19.000 -0.969 0.000 1.285 259 A HN 0.639 nan 8.150 nan 0.000 0.403 260 Y N 1.541 121.426 120.300 -0.692 0.000 2.377 260 Y HA 0.710 5.261 4.550 0.003 0.000 0.339 260 Y C 0.177 175.916 175.900 -0.268 0.000 1.011 260 Y CA -0.023 57.878 58.100 -0.332 0.000 1.093 260 Y CB 1.951 40.459 38.460 0.080 0.000 1.201 260 Y HN 1.063 nan 8.280 nan 0.000 0.455 261 T N 4.754 118.856 114.554 -0.753 0.000 2.933 261 T HA 0.768 5.120 4.350 0.003 0.000 0.305 261 T C -1.301 173.070 174.700 -0.548 0.000 1.092 261 T CA -0.594 61.138 62.100 -0.614 0.000 1.008 261 T CB 1.126 69.864 68.868 -0.218 0.000 1.102 261 T HN 0.650 nan 8.240 nan 0.000 0.469 262 F N -0.509 119.105 119.950 -0.559 0.000 2.643 262 F HA 0.862 5.391 4.527 0.003 0.000 0.314 262 F C -1.122 174.416 175.800 -0.436 0.000 1.096 262 F CA -1.382 56.383 58.000 -0.391 0.000 0.953 262 F CB 1.106 39.860 39.000 -0.410 0.000 1.345 262 F HN 0.708 nan 8.300 nan 0.000 0.468 263 H N 0.957 120.006 119.070 -0.036 0.000 2.600 263 H HA 0.708 5.266 4.556 0.003 0.000 0.357 263 H C -1.086 174.183 175.328 -0.099 0.000 1.106 263 H CA -0.618 55.379 56.048 -0.086 0.000 1.193 263 H CB 2.038 31.777 29.762 -0.039 0.000 1.594 263 H HN 0.614 nan 8.280 nan 0.000 0.526 264 L N 3.165 124.380 121.223 -0.014 0.000 2.325 264 L HA 0.487 4.829 4.340 0.003 0.000 0.278 264 L C -0.358 176.474 176.870 -0.063 0.000 1.023 264 L CA -0.660 54.139 54.840 -0.069 0.000 0.811 264 L CB 1.685 43.702 42.059 -0.070 0.000 1.249 264 L HN 0.470 nan 8.230 nan 0.000 0.431 265 M N 2.705 122.237 119.600 -0.114 0.000 2.311 265 M HA 0.310 4.792 4.480 0.003 0.000 0.325 265 M C -0.488 175.782 176.300 -0.050 0.000 1.061 265 M CA -0.702 54.566 55.300 -0.053 0.000 0.957 265 M CB 1.897 34.459 32.600 -0.064 0.000 1.646 265 M HN 0.503 nan 8.290 nan 0.000 0.434 266 E N 4.017 124.207 120.200 -0.018 0.000 2.161 266 E HA 0.218 4.570 4.350 0.003 0.000 0.263 266 E C 0.279 176.890 176.600 0.019 0.000 1.185 266 E CA 0.383 56.779 56.400 -0.006 0.000 0.938 266 E CB 0.689 30.393 29.700 0.007 0.000 1.023 266 E HN 0.688 nan 8.360 nan 0.000 0.433 267 A N 3.831 126.660 122.820 0.015 0.000 2.206 267 A HA 0.037 4.359 4.320 0.003 0.000 0.211 267 A C 0.931 178.542 177.584 0.044 0.000 1.158 267 A CA 0.127 52.186 52.037 0.038 0.000 0.761 267 A CB 0.128 19.146 19.000 0.031 0.000 0.801 267 A HN 0.450 nan 8.150 nan 0.000 0.473 268 S N -0.391 115.332 115.700 0.039 0.000 2.439 268 S HA 0.452 4.924 4.470 0.003 0.000 0.282 268 S C 1.271 175.894 174.600 0.038 0.000 1.170 268 S CA 0.446 58.670 58.200 0.040 0.000 1.054 268 S CB 0.610 63.835 63.200 0.041 0.000 0.956 268 S HN 1.387 nan 8.310 nan 0.000 0.490 269 G N 3.609 112.432 108.800 0.038 0.000 2.168 269 G HA2 -0.248 3.714 3.960 0.003 0.000 0.263 269 G HA3 -0.248 3.714 3.960 0.003 0.000 0.263 269 G C 0.162 175.085 174.900 0.039 0.000 0.977 269 G CA 0.483 45.604 45.100 0.035 0.000 0.659 269 G HN 0.682 nan 8.290 nan 0.000 0.533 270 T N 1.228 115.813 114.554 0.051 0.000 2.795 270 T HA 0.572 4.924 4.350 0.003 0.000 0.282 270 T C 0.085 174.843 174.700 0.096 0.000 0.980 270 T CA 0.096 62.235 62.100 0.065 0.000 1.012 270 T CB 1.820 70.736 68.868 0.079 0.000 0.936 270 T HN 0.146 nan 8.240 nan 0.000 0.457 271 T N 3.858 118.466 114.554 0.090 0.000 2.753 271 T HA 0.190 4.542 4.350 0.003 0.000 0.297 271 T C -0.337 174.468 174.700 0.175 0.000 0.981 271 T CA -0.649 61.524 62.100 0.122 0.000 0.956 271 T CB 0.335 69.248 68.868 0.075 0.000 0.936 271 T HN 0.540 nan 8.240 nan 0.000 0.463 272 W N 4.248 125.575 121.300 0.045 0.000 2.308 272 W HA 0.191 4.852 4.660 0.002 0.000 0.324 272 W C 0.550 177.114 176.519 0.074 0.000 1.387 272 W CA -0.234 57.154 57.345 0.071 0.000 1.250 272 W CB 0.544 30.086 29.460 0.136 0.000 1.257 272 W HN 0.548 nan 8.180 nan 0.000 0.554 273 S N 7.181 122.674 115.700 -0.346 0.000 2.516 273 S HA 0.065 4.537 4.470 0.003 0.000 0.282 273 S C -1.284 173.225 174.600 -0.153 0.000 1.286 273 S CA -0.918 57.175 58.200 -0.177 0.000 1.066 273 S CB 1.149 64.286 63.200 -0.104 0.000 0.884 273 S HN 0.374 nan 8.310 nan 0.000 0.491 274 P HA -0.026 nan 4.420 nan 0.000 0.225 274 P C 0.378 177.676 177.300 -0.004 0.000 1.148 274 P CA 0.970 64.088 63.100 0.030 0.000 0.779 274 P CB 0.080 31.801 31.700 0.035 0.000 0.780 275 E N -1.522 118.648 120.200 -0.049 0.000 2.478 275 E HA 0.021 4.373 4.350 0.003 0.000 0.194 275 E C 0.273 176.839 176.600 -0.056 0.000 1.045 275 E CA -0.193 56.178 56.400 -0.048 0.000 0.868 275 E CB -0.274 29.385 29.700 -0.069 0.000 0.885 275 E HN 0.273 nan 8.360 nan 0.000 0.505 276 N N 0.954 119.575 118.700 -0.131 0.000 2.416 276 N HA -0.100 4.642 4.740 0.003 0.000 0.246 276 N C 0.776 176.295 175.510 0.015 0.000 1.260 276 N CA 0.022 52.991 53.050 -0.135 0.000 0.897 276 N CB 0.293 38.520 38.487 -0.434 0.000 1.110 276 N HN 0.297 nan 8.380 nan 0.000 0.439 277 W N 1.897 123.216 121.300 0.031 0.000 2.388 277 W HA -0.002 4.660 4.660 0.003 0.000 0.294 277 W C -0.011 176.509 176.519 0.001 0.000 1.212 277 W CA -0.100 57.251 57.345 0.010 0.000 1.271 277 W CB -0.404 29.070 29.460 0.024 0.000 1.126 277 W HN 0.288 nan 8.180 nan 0.000 0.535 278 L N 3.251 123.909 121.223 -0.942 0.000 2.281 278 L HA 0.290 4.631 4.340 0.003 0.000 0.285 278 L C -0.390 176.484 176.870 0.007 0.000 1.074 278 L CA 0.179 54.471 54.840 -0.913 0.000 0.817 278 L CB 0.912 42.195 42.059 -1.293 0.000 1.168 278 L HN -0.083 nan 8.230 nan 0.000 0.434 279 Q N 6.173 125.976 119.800 0.004 0.000 2.372 279 Q HA 0.529 4.871 4.340 0.003 0.000 0.273 279 Q C -2.530 173.344 176.000 -0.210 0.000 1.078 279 Q CA -1.895 53.944 55.803 0.060 0.000 0.806 279 Q CB 1.837 30.607 28.738 0.053 0.000 1.332 279 Q HN 0.480 nan 8.270 nan 0.000 0.435 280 P HA 0.017 nan 4.420 nan 0.000 0.271 280 P C -0.138 176.959 177.300 -0.338 0.000 1.220 280 P CA 0.065 62.703 63.100 -0.770 0.000 0.768 280 P CB 0.486 31.441 31.700 -1.242 0.000 0.848 281 T N -1.009 113.419 114.554 -0.208 0.000 2.902 281 T HA 0.471 4.823 4.350 0.003 0.000 0.280 281 T C 1.427 176.064 174.700 -0.105 0.000 0.992 281 T CA -0.208 61.825 62.100 -0.111 0.000 1.015 281 T CB 1.024 69.866 68.868 -0.044 0.000 1.044 281 T HN 0.323 nan 8.240 nan 0.000 0.520 282 A N 0.390 123.170 122.820 -0.067 0.000 2.015 282 A HA 0.166 4.488 4.320 0.003 0.000 0.219 282 A C 2.500 180.063 177.584 -0.034 0.000 1.163 282 A CA 1.795 53.800 52.037 -0.053 0.000 0.646 282 A CB -1.646 17.333 19.000 -0.035 0.000 0.806 282 A HN 1.140 nan 8.150 nan 0.000 0.448 283 E N -0.910 119.279 120.200 -0.018 0.000 2.046 283 E HA 0.167 4.519 4.350 0.003 0.000 0.190 283 E C 0.977 177.588 176.600 0.019 0.000 0.982 283 E CA 1.359 57.764 56.400 0.008 0.000 0.800 283 E CB -0.285 29.429 29.700 0.024 0.000 0.756 283 E HN 0.743 nan 8.360 nan 0.000 0.449 284 L N 1.376 122.600 121.223 0.002 0.000 2.462 284 L HA 0.395 4.737 4.340 0.003 0.000 0.255 284 L C -2.813 174.006 176.870 -0.085 0.000 1.076 284 L CA -2.696 52.140 54.840 -0.007 0.000 0.920 284 L CB 2.126 44.200 42.059 0.025 0.000 1.214 284 L HN -0.119 nan 8.230 nan 0.000 0.472 285 P HA 0.082 nan 4.420 nan 0.000 0.269 285 P C -0.495 176.745 177.300 -0.101 0.000 1.215 285 P CA -0.054 62.917 63.100 -0.214 0.000 0.780 285 P CB 0.249 31.863 31.700 -0.144 0.000 0.898 286 F N 2.707 122.574 119.950 -0.137 0.000 2.569 286 F HA 0.050 4.580 4.527 0.006 0.000 0.395 286 F C -1.188 174.568 175.800 -0.073 0.000 1.028 286 F CA -1.522 56.394 58.000 -0.140 0.000 1.158 286 F CB -1.383 37.457 39.000 -0.267 0.000 1.023 286 F HN 0.199 nan 8.300 nan 0.000 0.547 287 P HA 0.095 nan 4.420 nan 0.000 0.279 287 P C -0.722 176.642 177.300 0.108 0.000 1.239 287 P CA -0.521 62.654 63.100 0.125 0.000 0.789 287 P CB 0.711 32.507 31.700 0.160 0.000 0.933 288 Q N 1.123 120.968 119.800 0.075 0.000 2.315 288 Q HA -0.018 4.323 4.340 0.003 0.000 0.289 288 Q C 1.137 177.201 176.000 0.107 0.000 1.044 288 Q CA -0.282 55.547 55.803 0.043 0.000 0.920 288 Q CB 0.550 29.317 28.738 0.049 0.000 1.214 288 Q HN 0.380 nan 8.270 nan 0.000 0.392 289 L N 3.755 124.954 121.223 -0.040 0.000 2.027 289 L HA -0.100 4.242 4.340 0.003 0.000 0.206 289 L C 0.005 176.991 176.870 0.192 0.000 1.074 289 L CA 1.560 56.392 54.840 -0.013 0.000 0.745 289 L CB -0.061 41.811 42.059 -0.312 0.000 0.898 289 L HN 0.499 nan 8.230 nan 0.000 0.433 290 Y N 0.618 120.999 120.300 0.134 0.000 2.425 290 Y HA 0.395 4.947 4.550 0.003 0.000 0.331 290 Y C 1.019 176.970 175.900 0.084 0.000 1.157 290 Y CA -0.574 57.589 58.100 0.106 0.000 1.372 290 Y CB -0.090 38.411 38.460 0.068 0.000 1.253 290 Y HN 0.212 nan 8.280 nan 0.000 0.536 291 T N 0.000 114.704 114.554 0.250 0.000 3.816 291 T HA 0.000 4.352 4.350 0.003 0.000 0.228 291 T CA 0.000 62.174 62.100 0.123 0.000 1.349 291 T CB 0.000 68.916 68.868 0.080 0.000 0.612 291 T HN 0.000 nan 8.240 nan 0.000 0.658