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 1w0m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLPILIINF KAYGEAAGKR AVELAKAAER AARELGVNIV VAPNHLELGL DATA SEQUENCE VSQSVDIPVY AQGADVEAGG AHTAHVSLEN IKEAGGSGVI LNHSEAPLKL DATA SEQUENCE NDLARLVAKA KSLGLDVVVC APDPRTSLAA AALGPHAVAV EPPELIGTGR DATA SEQUENCE AVSRYKPEAI VETVGLVSRH FPEVSVITGA GIESGDDVAA ALRLGTRGVL DATA SEQUENCE LASAAVKAKD PYAKIVELAK PLSELR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 R N 1.178 121.687 120.500 0.015 0.000 2.297 2 R HA 0.542 4.882 4.340 0.000 0.000 0.308 2 R C 0.282 176.593 176.300 0.019 0.000 1.029 2 R CA -0.660 55.448 56.100 0.012 0.000 0.929 2 R CB 0.912 31.216 30.300 0.005 0.000 1.046 2 R HN 0.667 nan 8.270 nan 0.000 0.461 3 L N 3.696 124.931 121.223 0.019 0.000 2.611 3 L HA -0.283 4.057 4.340 0.000 0.000 0.247 3 L C -1.466 175.419 176.870 0.025 0.000 1.585 3 L CA 2.164 57.017 54.840 0.023 0.000 0.820 3 L CB -1.653 40.416 42.059 0.017 0.000 1.236 3 L HN 0.636 nan 8.230 nan 0.000 0.401 4 P HA 0.405 nan 4.420 nan 0.000 0.286 4 P C -0.762 176.546 177.300 0.013 0.000 1.269 4 P CA 0.103 63.214 63.100 0.018 0.000 0.787 4 P CB 1.104 32.811 31.700 0.013 0.000 0.920 5 I N 3.139 123.719 120.570 0.017 0.000 2.730 5 I HA 0.525 4.695 4.170 0.000 0.000 0.298 5 I C -1.650 174.468 176.117 0.002 0.000 1.089 5 I CA -1.434 59.869 61.300 0.005 0.000 1.041 5 I CB 2.098 40.108 38.000 0.018 0.000 1.235 5 I HN 0.136 nan 8.210 nan 0.000 0.423 6 L N 8.267 129.479 121.223 -0.018 0.000 2.372 6 L HA 0.603 4.943 4.340 0.000 0.000 0.273 6 L C -1.496 175.352 176.870 -0.036 0.000 0.989 6 L CA -0.093 54.740 54.840 -0.013 0.000 0.841 6 L CB 1.288 43.340 42.059 -0.011 0.000 1.225 6 L HN 0.403 nan 8.230 nan 0.000 0.414 7 I N 6.209 126.768 120.570 -0.019 0.000 2.339 7 I HA 0.373 4.543 4.170 0.000 0.000 0.290 7 I C -0.498 175.624 176.117 0.010 0.000 0.994 7 I CA -0.634 60.639 61.300 -0.045 0.000 1.191 7 I CB 1.452 39.443 38.000 -0.016 0.000 1.343 7 I HN 0.399 nan 8.210 nan 0.000 0.458 8 I N 5.314 125.893 120.570 0.015 0.000 2.291 8 I HA 0.189 4.359 4.170 0.000 0.000 0.290 8 I C 0.011 176.208 176.117 0.132 0.000 1.050 8 I CA -0.302 61.073 61.300 0.126 0.000 1.245 8 I CB 0.516 38.664 38.000 0.248 0.000 1.405 8 I HN 0.547 nan 8.210 nan 0.000 0.478 9 N N 6.107 124.903 118.700 0.161 0.000 2.420 9 N HA 0.190 4.930 4.740 0.000 0.000 0.249 9 N C 0.352 176.063 175.510 0.335 0.000 1.033 9 N CA -0.279 52.848 53.050 0.128 0.000 0.944 9 N CB 0.596 39.129 38.487 0.076 0.000 1.113 9 N HN 0.207 nan 8.380 nan 0.000 0.502 10 F N 3.130 123.097 119.950 0.028 0.000 2.558 10 F HA 0.131 4.658 4.527 0.000 0.000 0.298 10 F C 1.505 177.341 175.800 0.059 0.000 1.119 10 F CA 0.022 58.069 58.000 0.078 0.000 1.451 10 F CB -0.776 38.249 39.000 0.041 0.000 1.091 10 F HN 0.491 nan 8.300 nan 0.000 0.563 11 K N -0.408 120.048 120.400 0.093 0.000 1.987 11 K HA -0.282 4.038 4.320 0.000 0.000 0.206 11 K C 0.726 177.239 176.600 -0.146 0.000 1.587 11 K CA 1.152 57.343 56.287 -0.159 0.000 0.589 11 K CB -1.437 30.830 32.500 -0.389 0.000 0.682 11 K HN 0.133 nan 8.250 nan 0.000 0.876 12 A N 0.478 123.126 122.820 -0.286 0.000 2.630 12 A HA 0.309 4.629 4.320 0.000 0.000 0.290 12 A C -0.646 176.865 177.584 -0.123 0.000 1.267 12 A CA -0.232 51.706 52.037 -0.165 0.000 0.950 12 A CB -0.170 18.732 19.000 -0.163 0.000 1.144 12 A HN 0.386 nan 8.150 nan 0.000 0.527 13 Y N -0.629 119.669 120.300 -0.003 0.000 2.620 13 Y HA 0.198 4.748 4.550 0.000 0.000 0.330 13 Y C 1.850 177.736 175.900 -0.024 0.000 1.186 13 Y CA 0.490 58.578 58.100 -0.019 0.000 1.467 13 Y CB 0.944 39.383 38.460 -0.035 0.000 1.262 13 Y HN 0.311 nan 8.280 nan 0.000 0.550 14 G N 2.300 111.192 108.800 0.154 0.000 2.432 14 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 14 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 14 G C 1.130 176.054 174.900 0.039 0.000 1.135 14 G CA 0.563 45.706 45.100 0.071 0.000 0.767 14 G HN 0.687 nan 8.290 nan 0.000 0.550 15 E N 0.313 120.530 120.200 0.028 0.000 2.401 15 E HA 0.163 4.513 4.350 0.000 0.000 0.199 15 E C 1.999 178.545 176.600 -0.090 0.000 1.023 15 E CA 0.887 57.258 56.400 -0.048 0.000 0.859 15 E CB 0.006 29.641 29.700 -0.110 0.000 0.780 15 E HN 0.420 nan 8.360 nan 0.000 0.523 16 A N -0.279 122.503 122.820 -0.062 0.000 2.571 16 A HA 0.650 4.970 4.320 0.000 0.000 0.274 16 A C 0.608 178.188 177.584 -0.007 0.000 1.196 16 A CA 0.045 51.985 52.037 -0.161 0.000 0.957 16 A CB 0.315 19.105 19.000 -0.351 0.000 1.150 16 A HN 0.175 nan 8.150 nan 0.000 0.539 17 A N -1.092 121.743 122.820 0.026 0.000 2.264 17 A HA 0.723 5.043 4.320 0.000 0.000 0.304 17 A C 1.317 178.925 177.584 0.041 0.000 1.100 17 A CA 0.316 52.384 52.037 0.053 0.000 0.839 17 A CB -0.282 18.745 19.000 0.045 0.000 1.121 17 A HN 2.013 nan 8.150 nan 0.000 0.496 18 G N 0.587 109.416 108.800 0.049 0.000 2.596 18 G HA2 -0.330 3.630 3.960 0.000 0.000 0.295 18 G HA3 -0.330 3.630 3.960 0.000 0.000 0.295 18 G C 0.836 175.762 174.900 0.042 0.000 1.240 18 G CA 0.980 46.104 45.100 0.039 0.000 0.985 18 G HN 0.880 nan 8.290 nan 0.000 0.555 19 K N 0.650 121.067 120.400 0.029 0.000 2.152 19 K HA 0.022 4.342 4.320 0.000 0.000 0.206 19 K C 2.729 179.343 176.600 0.023 0.000 1.048 19 K CA 1.762 58.065 56.287 0.026 0.000 0.933 19 K CB -0.293 32.216 32.500 0.015 0.000 0.721 19 K HN 0.489 nan 8.250 nan 0.000 0.447 20 R N -0.259 120.245 120.500 0.007 0.000 2.159 20 R HA -0.092 4.248 4.340 0.000 0.000 0.237 20 R C 2.139 178.424 176.300 -0.024 0.000 1.131 20 R CA 1.161 57.247 56.100 -0.023 0.000 0.982 20 R CB -0.474 29.798 30.300 -0.046 0.000 0.868 20 R HN 0.201 nan 8.270 nan 0.000 0.453 21 A N 0.916 123.765 122.820 0.048 0.000 1.883 21 A HA -0.123 4.197 4.320 0.000 0.000 0.217 21 A C 2.400 180.115 177.584 0.219 0.000 1.186 21 A CA 1.504 53.651 52.037 0.183 0.000 0.624 21 A CB -0.495 18.657 19.000 0.254 0.000 0.822 21 A HN 0.116 nan 8.150 nan 0.000 0.444 22 V N -0.058 119.932 119.914 0.126 0.000 2.427 22 V HA -0.243 3.877 4.120 0.000 0.000 0.248 22 V C 2.374 178.515 176.094 0.079 0.000 1.051 22 V CA 2.173 64.535 62.300 0.104 0.000 1.048 22 V CB -0.865 30.997 31.823 0.065 0.000 0.666 22 V HN 0.627 nan 8.190 nan 0.000 0.456 23 E N -0.113 120.112 120.200 0.042 0.000 2.058 23 E HA -0.260 4.090 4.350 0.000 0.000 0.194 23 E C 2.149 178.761 176.600 0.020 0.000 0.997 23 E CA 1.477 57.888 56.400 0.017 0.000 0.801 23 E CB -0.258 29.436 29.700 -0.010 0.000 0.746 23 E HN 0.373 nan 8.360 nan 0.000 0.450 24 L N 0.985 122.198 121.223 -0.017 0.000 2.017 24 L HA -0.141 4.199 4.340 0.000 0.000 0.208 24 L C 2.203 179.151 176.870 0.131 0.000 1.073 24 L CA 2.078 56.885 54.840 -0.056 0.000 0.745 24 L CB -0.798 41.011 42.059 -0.417 0.000 0.894 24 L HN 0.061 nan 8.230 nan 0.000 0.432 25 A N -0.818 122.161 122.820 0.264 0.000 1.908 25 A HA -0.258 4.062 4.320 0.000 0.000 0.218 25 A C 2.363 180.031 177.584 0.139 0.000 1.181 25 A CA 2.058 54.254 52.037 0.264 0.000 0.627 25 A CB -0.516 18.612 19.000 0.213 0.000 0.818 25 A HN 0.504 nan 8.150 nan 0.000 0.445 26 K N -0.503 119.957 120.400 0.101 0.000 2.057 26 K HA -0.013 4.307 4.320 0.000 0.000 0.206 26 K C 2.306 178.955 176.600 0.083 0.000 1.050 26 K CA 1.007 57.335 56.287 0.069 0.000 0.935 26 K CB -0.303 32.221 32.500 0.041 0.000 0.715 26 K HN 0.442 nan 8.250 nan 0.000 0.439 27 A N 1.450 124.328 122.820 0.096 0.000 1.933 27 A HA -0.143 4.177 4.320 0.000 0.000 0.218 27 A C 2.334 180.035 177.584 0.195 0.000 1.175 27 A CA 1.890 54.023 52.037 0.160 0.000 0.628 27 A CB -0.641 18.444 19.000 0.142 0.000 0.814 27 A HN 0.343 nan 8.150 nan 0.000 0.444 28 A N -0.411 122.491 122.820 0.137 0.000 1.898 28 A HA -0.164 4.156 4.320 0.000 0.000 0.216 28 A C 2.032 179.672 177.584 0.093 0.000 1.181 28 A CA 1.756 53.858 52.037 0.108 0.000 0.620 28 A CB -0.516 18.554 19.000 0.118 0.000 0.819 28 A HN 0.674 nan 8.150 nan 0.000 0.442 29 E N -0.254 119.999 120.200 0.088 0.000 2.077 29 E HA -0.217 4.133 4.350 0.000 0.000 0.193 29 E C 2.265 178.916 176.600 0.086 0.000 0.989 29 E CA 1.095 57.535 56.400 0.065 0.000 0.800 29 E CB -0.107 29.623 29.700 0.050 0.000 0.746 29 E HN 0.589 nan 8.360 nan 0.000 0.452 30 R N 0.097 120.671 120.500 0.122 0.000 2.080 30 R HA -0.154 4.186 4.340 0.000 0.000 0.236 30 R C 2.497 178.950 176.300 0.255 0.000 1.137 30 R CA 1.322 57.517 56.100 0.159 0.000 0.943 30 R CB -0.456 29.915 30.300 0.118 0.000 0.846 30 R HN 0.197 nan 8.270 nan 0.000 0.431 31 A N 1.293 124.292 122.820 0.298 0.000 1.892 31 A HA -0.208 4.112 4.320 0.000 0.000 0.218 31 A C 2.405 180.025 177.584 0.061 0.000 1.188 31 A CA 1.969 54.076 52.037 0.116 0.000 0.631 31 A CB -0.855 18.109 19.000 -0.059 0.000 0.822 31 A HN 0.450 nan 8.150 nan 0.000 0.447 32 A N -0.443 122.409 122.820 0.053 0.000 1.883 32 A HA -0.216 4.104 4.320 0.000 0.000 0.217 32 A C 2.283 179.887 177.584 0.033 0.000 1.186 32 A CA 1.747 53.800 52.037 0.027 0.000 0.624 32 A CB -0.510 18.500 19.000 0.018 0.000 0.822 32 A HN 0.570 nan 8.150 nan 0.000 0.444 33 R N -1.010 119.520 120.500 0.050 0.000 2.066 33 R HA -0.127 4.213 4.340 0.000 0.000 0.232 33 R C 2.224 178.553 176.300 0.049 0.000 1.131 33 R CA 1.556 57.682 56.100 0.043 0.000 0.955 33 R CB -0.317 30.009 30.300 0.043 0.000 0.851 33 R HN 0.557 nan 8.270 nan 0.000 0.432 34 E N 0.614 120.860 120.200 0.077 0.000 2.085 34 E HA -0.140 4.210 4.350 0.000 0.000 0.194 34 E C 1.665 178.291 176.600 0.043 0.000 0.994 34 E CA 1.150 57.596 56.400 0.076 0.000 0.801 34 E CB 0.051 29.831 29.700 0.134 0.000 0.743 34 E HN 0.258 nan 8.360 nan 0.000 0.453 35 L N -1.770 119.470 121.223 0.028 0.000 2.554 35 L HA 0.266 4.606 4.340 0.000 0.000 0.225 35 L C 1.196 178.071 176.870 0.009 0.000 1.104 35 L CA 0.225 55.071 54.840 0.010 0.000 0.866 35 L CB 0.146 42.201 42.059 -0.007 0.000 1.047 35 L HN 0.275 nan 8.230 nan 0.000 0.468 36 G N 1.219 110.027 108.800 0.013 0.000 2.246 36 G HA2 -0.227 3.733 3.960 0.000 0.000 0.273 36 G HA3 -0.227 3.733 3.960 0.000 0.000 0.273 36 G C -0.145 174.757 174.900 0.004 0.000 1.055 36 G CA 0.201 45.307 45.100 0.009 0.000 0.851 36 G HN 0.130 nan 8.290 nan 0.000 0.500 37 V N -0.069 119.846 119.914 0.002 0.000 2.715 37 V HA 0.517 4.637 4.120 0.000 0.000 0.310 37 V C 0.369 176.458 176.094 -0.008 0.000 1.054 37 V CA -1.047 61.251 62.300 -0.004 0.000 0.928 37 V CB 1.995 33.813 31.823 -0.008 0.000 1.007 37 V HN 0.374 nan 8.190 nan 0.000 0.437 38 N N 4.124 122.817 118.700 -0.012 0.000 2.508 38 N HA 0.272 5.012 4.740 0.000 0.000 0.253 38 N C -0.738 174.747 175.510 -0.041 0.000 1.145 38 N CA 0.099 53.135 53.050 -0.024 0.000 0.973 38 N CB -0.123 38.352 38.487 -0.021 0.000 1.305 38 N HN 0.566 nan 8.380 nan 0.000 0.506 39 I N 3.079 123.623 120.570 -0.044 0.000 2.321 39 I HA 0.266 4.436 4.170 0.000 0.000 0.291 39 I C -0.162 175.894 176.117 -0.102 0.000 0.998 39 I CA -0.960 60.307 61.300 -0.054 0.000 1.227 39 I CB 1.362 39.348 38.000 -0.023 0.000 1.368 39 I HN 0.054 nan 8.210 nan 0.000 0.466 40 V N 7.172 126.985 119.914 -0.169 0.000 2.769 40 V HA 0.476 4.596 4.120 0.000 0.000 0.312 40 V C -0.141 175.798 176.094 -0.259 0.000 1.058 40 V CA -0.717 61.395 62.300 -0.313 0.000 0.952 40 V CB 2.730 34.172 31.823 -0.635 0.000 1.019 40 V HN 0.410 nan 8.190 nan 0.000 0.445 41 V N 2.470 122.206 119.914 -0.297 0.000 2.680 41 V HA 0.838 4.958 4.120 0.000 0.000 0.309 41 V C -0.113 175.725 176.094 -0.427 0.000 1.052 41 V CA -0.305 61.800 62.300 -0.325 0.000 0.908 41 V CB 2.012 33.691 31.823 -0.239 0.000 1.001 41 V HN 1.016 nan 8.190 nan 0.000 0.431 42 A N 7.839 130.321 122.820 -0.565 0.000 2.709 42 A HA 0.751 5.071 4.320 0.000 0.000 0.332 42 A C -2.727 174.483 177.584 -0.624 0.000 1.241 42 A CA -1.435 50.362 52.037 -0.400 0.000 0.782 42 A CB 0.754 19.665 19.000 -0.149 0.000 1.109 42 A HN 0.556 nan 8.150 nan 0.000 0.472 43 P HA 0.161 nan 4.420 nan 0.000 0.276 43 P C -0.294 176.946 177.300 -0.100 0.000 1.261 43 P CA -0.384 62.489 63.100 -0.380 0.000 0.800 43 P CB 0.766 32.351 31.700 -0.191 0.000 1.066 44 N N -0.511 118.205 118.700 0.028 0.000 2.381 44 N HA -0.081 4.659 4.740 0.000 0.000 0.241 44 N C 1.121 176.630 175.510 -0.001 0.000 1.279 44 N CA 0.255 53.271 53.050 -0.057 0.000 0.896 44 N CB -0.585 37.892 38.487 -0.017 0.000 1.118 44 N HN 0.416 nan 8.380 nan 0.000 0.438 45 H N 0.031 119.100 119.070 -0.002 0.000 2.325 45 H HA -0.175 4.381 4.556 0.000 0.000 0.293 45 H C 1.436 176.768 175.328 0.007 0.000 1.106 45 H CA 1.950 57.997 56.048 -0.002 0.000 1.247 45 H CB -0.115 29.643 29.762 -0.006 0.000 1.359 45 H HN 0.412 nan 8.280 nan 0.000 0.488 46 L N 0.474 121.783 121.223 0.143 0.000 2.187 46 L HA -0.173 4.167 4.340 0.000 0.000 0.213 46 L C 1.521 178.434 176.870 0.071 0.000 1.100 46 L CA 1.005 55.897 54.840 0.085 0.000 0.765 46 L CB -0.178 41.919 42.059 0.064 0.000 0.904 46 L HN 0.392 nan 8.230 nan 0.000 0.437 47 E N -0.429 119.818 120.200 0.078 0.000 2.498 47 E HA 0.057 4.407 4.350 0.000 0.000 0.203 47 E C 1.875 178.511 176.600 0.060 0.000 1.013 47 E CA -0.027 56.417 56.400 0.074 0.000 0.927 47 E CB 0.359 30.120 29.700 0.101 0.000 1.012 47 E HN 0.373 nan 8.360 nan 0.000 0.482 48 L N 1.046 122.305 121.223 0.060 0.000 1.989 48 L HA -0.119 4.221 4.340 0.000 0.000 0.211 48 L C 2.144 179.035 176.870 0.035 0.000 1.071 48 L CA 2.278 57.144 54.840 0.043 0.000 0.749 48 L CB -0.580 41.520 42.059 0.068 0.000 0.890 48 L HN 0.203 nan 8.230 nan 0.000 0.431 49 G N -0.417 108.404 108.800 0.036 0.000 2.421 49 G HA2 -0.307 3.653 3.960 0.000 0.000 0.216 49 G HA3 -0.307 3.653 3.960 0.000 0.000 0.216 49 G C 1.528 176.445 174.900 0.029 0.000 1.171 49 G CA 0.945 46.062 45.100 0.029 0.000 0.775 49 G HN 0.372 nan 8.290 nan 0.000 0.543 50 L N 0.831 122.074 121.223 0.034 0.000 1.989 50 L HA -0.070 4.270 4.340 0.000 0.000 0.211 50 L C 2.950 179.844 176.870 0.039 0.000 1.071 50 L CA 1.637 56.498 54.840 0.036 0.000 0.749 50 L CB -0.664 41.420 42.059 0.042 0.000 0.890 50 L HN 0.095 nan 8.230 nan 0.000 0.431 51 V N -1.009 118.931 119.914 0.045 0.000 2.343 51 V HA -0.256 3.864 4.120 0.000 0.000 0.247 51 V C 2.579 178.690 176.094 0.027 0.000 1.051 51 V CA 1.797 64.124 62.300 0.045 0.000 1.036 51 V CB -0.666 31.183 31.823 0.044 0.000 0.654 51 V HN 0.509 nan 8.190 nan 0.000 0.451 52 S N -0.597 115.115 115.700 0.020 0.000 2.383 52 S HA -0.267 4.203 4.470 0.000 0.000 0.229 52 S C 1.817 176.428 174.600 0.019 0.000 1.030 52 S CA 1.440 59.651 58.200 0.017 0.000 1.002 52 S CB -0.295 62.918 63.200 0.021 0.000 0.829 52 S HN 0.681 nan 8.310 nan 0.000 0.467 53 Q N -0.010 119.802 119.800 0.021 0.000 2.403 53 Q HA 0.227 4.567 4.340 0.000 0.000 0.203 53 Q C 1.126 177.138 176.000 0.020 0.000 0.932 53 Q CA 0.192 56.006 55.803 0.019 0.000 0.945 53 Q CB 0.304 29.053 28.738 0.019 0.000 1.045 53 Q HN 0.343 nan 8.270 nan 0.000 0.511 54 S N -0.607 115.108 115.700 0.024 0.000 2.526 54 S HA 0.113 4.583 4.470 0.000 0.000 0.220 54 S C 0.332 174.948 174.600 0.026 0.000 1.017 54 S CA -0.229 57.987 58.200 0.026 0.000 0.930 54 S CB 0.900 64.120 63.200 0.034 0.000 0.856 54 S HN 0.252 nan 8.310 nan 0.000 0.497 55 V N -1.297 118.631 119.914 0.024 0.000 3.160 55 V HA 0.637 4.757 4.120 0.000 0.000 0.310 55 V C -0.955 175.148 176.094 0.014 0.000 1.181 55 V CA -0.863 61.450 62.300 0.022 0.000 1.047 55 V CB 1.817 33.656 31.823 0.028 0.000 1.068 55 V HN -0.093 nan 8.190 nan 0.000 0.441 56 D N 0.623 121.030 120.400 0.012 0.000 2.441 56 D HA 0.257 4.897 4.640 0.000 0.000 0.210 56 D C 0.892 177.193 176.300 0.002 0.000 1.102 56 D CA 0.425 54.430 54.000 0.009 0.000 0.840 56 D CB 0.780 41.585 40.800 0.009 0.000 0.990 56 D HN 0.781 nan 8.370 nan 0.000 0.505 57 I N -0.663 119.905 120.570 -0.003 0.000 3.004 57 I HA 0.303 4.473 4.170 0.000 0.000 0.287 57 I C -2.380 173.716 176.117 -0.035 0.000 1.144 57 I CA -1.883 59.404 61.300 -0.021 0.000 1.353 57 I CB -0.279 37.705 38.000 -0.028 0.000 1.417 57 I HN -0.384 nan 8.210 nan 0.000 0.602 58 P HA 0.171 nan 4.420 nan 0.000 0.268 58 P C -0.919 176.314 177.300 -0.111 0.000 1.205 58 P CA -0.112 62.958 63.100 -0.050 0.000 0.771 58 P CB 0.892 32.556 31.700 -0.060 0.000 0.858 59 V N 4.943 124.854 119.914 -0.005 0.000 2.409 59 V HA 0.302 4.422 4.120 0.000 0.000 0.291 59 V C -0.549 175.652 176.094 0.178 0.000 1.020 59 V CA -0.505 61.784 62.300 -0.018 0.000 0.848 59 V CB 0.607 32.422 31.823 -0.013 0.000 0.990 59 V HN 0.387 nan 8.190 nan 0.000 0.430 60 Y N 2.220 122.471 120.300 -0.083 0.000 2.420 60 Y HA 0.755 5.305 4.550 0.000 0.000 0.334 60 Y C 0.587 176.454 175.900 -0.056 0.000 1.094 60 Y CA -1.649 56.418 58.100 -0.055 0.000 1.126 60 Y CB 1.823 40.255 38.460 -0.046 0.000 1.217 60 Y HN 0.689 nan 8.280 nan 0.000 0.462 61 A N 2.167 125.068 122.820 0.135 0.000 2.340 61 A HA 0.257 4.577 4.320 0.000 0.000 0.268 61 A C 0.811 178.449 177.584 0.090 0.000 1.100 61 A CA -0.413 51.692 52.037 0.113 0.000 0.803 61 A CB 0.414 19.486 19.000 0.120 0.000 1.043 61 A HN 0.926 nan 8.150 nan 0.000 0.488 62 Q N 0.306 120.123 119.800 0.028 0.000 2.436 62 Q HA 0.206 4.546 4.340 0.000 0.000 0.209 62 Q C 0.813 176.827 176.000 0.023 0.000 0.965 62 Q CA 0.885 56.656 55.803 -0.054 0.000 0.910 62 Q CB 0.148 28.737 28.738 -0.248 0.000 0.980 62 Q HN 0.988 nan 8.270 nan 0.000 0.491 63 G N -1.091 107.807 108.800 0.164 0.000 2.322 63 G HA2 0.564 4.524 3.960 0.000 0.000 0.295 63 G HA3 0.564 4.524 3.960 0.000 0.000 0.295 63 G C -2.091 172.921 174.900 0.185 0.000 1.369 63 G CA -0.272 44.925 45.100 0.162 0.000 0.821 63 G HN 0.130 nan 8.290 nan 0.000 0.536 64 A N -0.795 122.076 122.820 0.085 0.000 2.612 64 A HA 0.794 5.114 4.320 0.000 0.000 0.293 64 A C -0.653 176.938 177.584 0.011 0.000 1.075 64 A CA 0.505 52.551 52.037 0.016 0.000 0.680 64 A CB 1.777 20.769 19.000 -0.014 0.000 1.279 64 A HN 1.361 nan 8.150 nan 0.000 0.411 65 D N -0.690 119.704 120.400 -0.010 0.000 2.516 65 D HA 0.322 4.962 4.640 0.000 0.000 0.241 65 D C -0.363 175.878 176.300 -0.098 0.000 1.246 65 D CA 0.211 54.201 54.000 -0.017 0.000 0.808 65 D CB 0.388 41.220 40.800 0.054 0.000 1.147 65 D HN 0.381 nan 8.370 nan 0.000 0.527 66 V N 0.724 120.563 119.914 -0.125 0.000 2.925 66 V HA 0.234 4.354 4.120 0.000 0.000 0.311 66 V C 0.645 176.648 176.094 -0.151 0.000 1.104 66 V CA -0.623 61.543 62.300 -0.224 0.000 0.954 66 V CB 2.849 34.440 31.823 -0.387 0.000 1.022 66 V HN -0.127 nan 8.190 nan 0.000 0.427 67 E N 1.961 122.070 120.200 -0.151 0.000 2.014 67 E HA 0.190 4.540 4.350 0.000 0.000 0.190 67 E C 0.579 177.143 176.600 -0.061 0.000 0.980 67 E CA 1.218 57.564 56.400 -0.089 0.000 0.807 67 E CB 0.177 29.832 29.700 -0.076 0.000 0.770 67 E HN 0.777 nan 8.360 nan 0.000 0.451 68 A N 0.705 123.495 122.820 -0.050 0.000 2.322 68 A HA 0.622 4.942 4.320 0.000 0.000 0.327 68 A C 0.292 177.917 177.584 0.069 0.000 1.134 68 A CA -0.188 51.852 52.037 0.006 0.000 0.831 68 A CB 1.114 20.125 19.000 0.019 0.000 1.288 68 A HN 0.194 nan 8.150 nan 0.000 0.472 69 G N -1.242 107.602 108.800 0.073 0.000 2.716 69 G HA2 0.576 4.536 3.960 0.000 0.000 0.251 69 G HA3 0.576 4.536 3.960 0.000 0.000 0.251 69 G C 0.509 175.492 174.900 0.139 0.000 1.224 69 G CA 0.591 45.754 45.100 0.104 0.000 0.891 69 G HN 2.141 nan 8.290 nan 0.000 0.561 70 G N -1.925 106.915 108.800 0.066 0.000 2.320 70 G HA2 0.503 4.463 3.960 0.000 0.000 0.274 70 G HA3 0.503 4.463 3.960 0.000 0.000 0.274 70 G C -0.165 174.564 174.900 -0.285 0.000 1.324 70 G CA 0.002 45.036 45.100 -0.110 0.000 0.957 70 G HN 1.717 nan 8.290 nan 0.000 0.481 71 A N 0.748 123.275 122.820 -0.488 0.000 3.063 71 A HA 0.559 4.879 4.320 0.000 0.000 0.263 71 A C 0.068 177.338 177.584 -0.523 0.000 1.736 71 A CA 0.018 51.827 52.037 -0.380 0.000 1.408 71 A CB -0.894 17.959 19.000 -0.245 0.000 1.108 71 A HN 0.701 nan 8.150 nan 0.000 0.621 72 H N 1.186 120.288 119.070 0.054 0.000 2.336 72 H HA 0.144 4.700 4.556 0.000 0.000 0.230 72 H C -0.234 175.238 175.328 0.240 0.000 1.426 72 H CA -0.385 55.749 56.048 0.144 0.000 1.359 72 H CB -0.178 29.612 29.762 0.046 0.000 1.555 72 H HN 0.376 nan 8.280 nan 0.000 0.512 73 T N 1.389 116.065 114.554 0.203 0.000 2.905 73 T HA 0.150 4.500 4.350 0.000 0.000 0.299 73 T C 1.243 175.936 174.700 -0.012 0.000 1.024 73 T CA 0.987 63.138 62.100 0.085 0.000 1.151 73 T CB 0.395 69.285 68.868 0.037 0.000 0.987 73 T HN 0.720 nan 8.240 nan 0.000 0.535 74 A N 2.304 125.078 122.820 -0.077 0.000 2.979 74 A HA -0.173 4.147 4.320 0.000 0.000 0.260 74 A C 0.450 177.830 177.584 -0.339 0.000 1.282 74 A CA 0.942 52.864 52.037 -0.192 0.000 0.971 74 A CB -2.252 16.618 19.000 -0.216 0.000 1.124 74 A HN 0.900 nan 8.150 nan 0.000 0.826 75 H N -1.379 117.691 119.070 0.000 0.000 2.567 75 H HA 0.584 5.140 4.556 0.000 0.000 0.345 75 H C -0.329 174.949 175.328 -0.084 0.000 1.169 75 H CA -0.147 55.883 56.048 -0.031 0.000 1.227 75 H CB 1.668 31.430 29.762 0.000 0.000 1.607 75 H HN 0.204 nan 8.280 nan 0.000 0.534 76 V N 2.605 122.508 119.914 -0.018 0.000 2.334 76 V HA 0.132 4.252 4.120 0.000 0.000 0.281 76 V C 0.258 176.311 176.094 -0.069 0.000 1.016 76 V CA -0.581 61.636 62.300 -0.138 0.000 0.832 76 V CB 1.056 32.640 31.823 -0.398 0.000 0.999 76 V HN 0.820 nan 8.190 nan 0.000 0.439 77 S N 5.081 120.755 115.700 -0.043 0.000 2.617 77 S HA 0.576 5.046 4.470 0.000 0.000 0.283 77 S C 0.917 175.493 174.600 -0.040 0.000 1.189 77 S CA -0.759 57.414 58.200 -0.046 0.000 1.036 77 S CB 1.486 64.675 63.200 -0.018 0.000 1.014 77 S HN 0.465 nan 8.310 nan 0.000 0.522 78 L N 0.974 122.172 121.223 -0.041 0.000 2.083 78 L HA -0.085 4.255 4.340 0.000 0.000 0.209 78 L C 2.749 179.607 176.870 -0.021 0.000 1.083 78 L CA 1.417 56.238 54.840 -0.032 0.000 0.752 78 L CB -0.599 41.438 42.059 -0.036 0.000 0.899 78 L HN 0.798 nan 8.230 nan 0.000 0.433 79 E N 0.198 120.389 120.200 -0.015 0.000 2.072 79 E HA -0.199 4.151 4.350 0.000 0.000 0.191 79 E C 1.827 178.426 176.600 -0.002 0.000 0.985 79 E CA 1.281 57.678 56.400 -0.005 0.000 0.801 79 E CB -0.225 29.476 29.700 0.002 0.000 0.750 79 E HN 0.600 nan 8.360 nan 0.000 0.452 80 N N 0.632 119.330 118.700 -0.002 0.000 2.223 80 N HA -0.113 4.627 4.740 0.000 0.000 0.185 80 N C 1.946 177.453 175.510 -0.005 0.000 1.016 80 N CA 0.521 53.570 53.050 -0.001 0.000 0.863 80 N CB -0.030 38.456 38.487 -0.003 0.000 0.983 80 N HN 0.102 nan 8.380 nan 0.000 0.429 81 I N 1.326 121.889 120.570 -0.010 0.000 2.226 81 I HA -0.266 3.904 4.170 0.000 0.000 0.245 81 I C 2.520 178.639 176.117 0.004 0.000 1.100 81 I CA 1.098 62.396 61.300 -0.003 0.000 1.374 81 I CB -0.149 37.847 38.000 -0.006 0.000 1.057 81 I HN 0.119 nan 8.210 nan 0.000 0.413 82 K N 1.234 121.634 120.400 -0.001 0.000 2.057 82 K HA -0.208 4.112 4.320 0.000 0.000 0.207 82 K C 1.907 178.511 176.600 0.007 0.000 1.049 82 K CA 1.605 57.894 56.287 0.003 0.000 0.931 82 K CB 0.004 32.504 32.500 -0.001 0.000 0.714 82 K HN 0.309 nan 8.250 nan 0.000 0.440 83 E N -0.249 119.954 120.200 0.005 0.000 2.204 83 E HA -0.144 4.206 4.350 0.000 0.000 0.195 83 E C 1.644 178.250 176.600 0.009 0.000 0.990 83 E CA 0.907 57.311 56.400 0.007 0.000 0.821 83 E CB 0.002 29.706 29.700 0.006 0.000 0.750 83 E HN 0.402 nan 8.360 nan 0.000 0.477 84 A N 0.034 122.861 122.820 0.011 0.000 2.169 84 A HA 0.228 4.548 4.320 0.000 0.000 0.212 84 A C 1.739 179.334 177.584 0.018 0.000 1.153 84 A CA 0.916 52.961 52.037 0.014 0.000 0.756 84 A CB -0.073 18.936 19.000 0.016 0.000 0.813 84 A HN 0.338 nan 8.150 nan 0.000 0.471 85 G N -2.185 106.625 108.800 0.018 0.000 2.168 85 G HA2 0.042 4.002 3.960 0.000 0.000 0.197 85 G HA3 0.042 4.002 3.960 0.000 0.000 0.197 85 G C 0.602 175.520 174.900 0.029 0.000 0.997 85 G CA 0.028 45.141 45.100 0.021 0.000 0.658 85 G HN 1.285 nan 8.290 nan 0.000 0.513 86 G N -0.149 108.671 108.800 0.032 0.000 2.483 86 G HA2 0.493 4.453 3.960 0.000 0.000 0.248 86 G HA3 0.493 4.453 3.960 0.000 0.000 0.248 86 G C 0.843 175.776 174.900 0.056 0.000 1.248 86 G CA 0.780 45.911 45.100 0.051 0.000 0.838 86 G HN 0.565 nan 8.290 nan 0.000 0.566 87 S N -0.030 115.738 115.700 0.114 0.000 2.511 87 S HA 0.408 4.878 4.470 0.000 0.000 0.214 87 S C 0.956 175.570 174.600 0.023 0.000 0.997 87 S CA 0.414 58.682 58.200 0.113 0.000 0.908 87 S CB 0.381 63.695 63.200 0.191 0.000 0.803 87 S HN 1.161 nan 8.310 nan 0.000 0.504 88 G N 0.064 108.811 108.800 -0.088 0.000 2.554 88 G HA2 0.553 4.513 3.960 0.000 0.000 0.306 88 G HA3 0.553 4.513 3.960 0.000 0.000 0.306 88 G C -2.106 172.532 174.900 -0.437 0.000 1.320 88 G CA -0.283 44.466 45.100 -0.585 0.000 0.800 88 G HN 0.241 nan 8.290 nan 0.000 0.481 89 V N -0.423 119.194 119.914 -0.496 0.000 3.048 89 V HA 0.682 4.802 4.120 0.000 0.000 0.303 89 V C -1.357 174.658 176.094 -0.132 0.000 1.214 89 V CA -0.860 61.328 62.300 -0.187 0.000 0.984 89 V CB 1.873 33.643 31.823 -0.087 0.000 1.054 89 V HN 0.751 nan 8.190 nan 0.000 0.430 90 I N 6.362 126.931 120.570 -0.001 0.000 2.359 90 I HA 0.510 4.680 4.170 0.000 0.000 0.294 90 I C -0.634 175.512 176.117 0.048 0.000 0.987 90 I CA -0.484 60.847 61.300 0.051 0.000 1.225 90 I CB 1.554 39.618 38.000 0.106 0.000 1.366 90 I HN 0.404 nan 8.210 nan 0.000 0.466 91 L N 5.451 126.699 121.223 0.041 0.000 2.354 91 L HA 0.449 4.789 4.340 0.000 0.000 0.269 91 L C 0.359 177.258 176.870 0.047 0.000 1.005 91 L CA -0.759 54.103 54.840 0.037 0.000 0.819 91 L CB 1.525 43.587 42.059 0.005 0.000 1.311 91 L HN 0.679 nan 8.230 nan 0.000 0.423 92 N N 0.712 119.442 118.700 0.050 0.000 2.754 92 N HA -0.260 4.480 4.740 0.000 0.000 0.248 92 N C -0.211 175.332 175.510 0.054 0.000 1.093 92 N CA 0.746 53.821 53.050 0.041 0.000 0.699 92 N CB -1.436 37.057 38.487 0.009 0.000 1.016 92 N HN 0.792 nan 8.380 nan 0.000 0.552 93 H N -0.624 118.451 119.070 0.008 0.000 2.790 93 H HA 0.275 4.831 4.556 0.000 0.000 0.358 93 H C 1.442 176.772 175.328 0.003 0.000 1.103 93 H CA 1.066 57.118 56.048 0.008 0.000 1.426 93 H CB 0.692 30.457 29.762 0.005 0.000 1.424 93 H HN 0.182 nan 8.280 nan 0.000 0.599 94 S N 2.264 117.731 115.700 -0.388 0.000 2.413 94 S HA -0.244 4.226 4.470 0.000 0.000 0.237 94 S C 1.462 176.112 174.600 0.083 0.000 1.044 94 S CA 2.040 60.152 58.200 -0.147 0.000 1.024 94 S CB -0.185 62.871 63.200 -0.240 0.000 0.829 94 S HN 0.782 nan 8.310 nan 0.000 0.475 95 E N -0.310 120.118 120.200 0.379 0.000 2.481 95 E HA 0.228 4.578 4.350 0.000 0.000 0.195 95 E C 0.461 177.131 176.600 0.117 0.000 1.047 95 E CA 0.492 57.022 56.400 0.216 0.000 0.867 95 E CB 0.273 30.069 29.700 0.159 0.000 0.858 95 E HN 0.384 nan 8.360 nan 0.000 0.513 96 A N 1.958 124.860 122.820 0.137 0.000 3.453 96 A HA 0.245 4.565 4.320 0.000 0.000 0.262 96 A C -2.673 174.952 177.584 0.068 0.000 1.026 96 A CA -1.127 50.958 52.037 0.080 0.000 0.938 96 A CB 0.123 19.164 19.000 0.069 0.000 1.246 96 A HN -0.081 nan 8.150 nan 0.000 0.546 97 P HA 0.308 nan 4.420 nan 0.000 0.268 97 P C -0.424 176.889 177.300 0.022 0.000 1.204 97 P CA 0.408 63.524 63.100 0.027 0.000 0.768 97 P CB 1.064 32.773 31.700 0.014 0.000 0.842 98 L N 2.453 123.684 121.223 0.014 0.000 2.322 98 L HA 0.457 4.797 4.340 0.000 0.000 0.269 98 L C 0.922 177.790 176.870 -0.004 0.000 1.012 98 L CA -1.290 53.553 54.840 0.006 0.000 0.815 98 L CB 1.339 43.400 42.059 0.003 0.000 1.295 98 L HN 0.229 nan 8.230 nan 0.000 0.438 99 K N 0.621 121.016 120.400 -0.008 0.000 2.350 99 K HA 0.038 4.358 4.320 0.000 0.000 0.279 99 K C 0.767 177.354 176.600 -0.021 0.000 1.027 99 K CA -0.380 55.898 56.287 -0.014 0.000 0.969 99 K CB 0.972 33.462 32.500 -0.016 0.000 0.954 99 K HN 0.353 nan 8.250 nan 0.000 0.474 100 L N 3.863 125.072 121.223 -0.023 0.000 1.990 100 L HA -0.295 4.045 4.340 0.000 0.000 0.213 100 L C 1.262 178.111 176.870 -0.035 0.000 1.072 100 L CA 2.038 56.860 54.840 -0.030 0.000 0.755 100 L CB -0.604 41.437 42.059 -0.029 0.000 0.889 100 L HN 0.657 nan 8.230 nan 0.000 0.432 101 N N 0.176 118.857 118.700 -0.032 0.000 2.104 101 N HA -0.191 4.549 4.740 0.000 0.000 0.190 101 N C 1.544 177.030 175.510 -0.039 0.000 1.024 101 N CA 1.707 54.736 53.050 -0.035 0.000 0.853 101 N CB -0.619 37.850 38.487 -0.030 0.000 1.008 101 N HN 0.487 nan 8.380 nan 0.000 0.424 102 D N 0.357 120.735 120.400 -0.037 0.000 2.117 102 D HA -0.077 4.563 4.640 0.000 0.000 0.198 102 D C 2.035 178.308 176.300 -0.044 0.000 0.982 102 D CA 0.270 54.244 54.000 -0.043 0.000 0.828 102 D CB -0.432 40.344 40.800 -0.040 0.000 0.967 102 D HN 0.069 nan 8.370 nan 0.000 0.464 103 L N 1.066 122.265 121.223 -0.040 0.000 2.042 103 L HA -0.145 4.195 4.340 0.000 0.000 0.210 103 L C 2.152 178.989 176.870 -0.055 0.000 1.076 103 L CA 1.682 56.496 54.840 -0.043 0.000 0.749 103 L CB -0.952 41.084 42.059 -0.039 0.000 0.893 103 L HN -0.008 nan 8.230 nan 0.000 0.432 104 A N -0.684 122.102 122.820 -0.058 0.000 1.877 104 A HA -0.244 4.076 4.320 0.000 0.000 0.216 104 A C 2.410 179.955 177.584 -0.064 0.000 1.186 104 A CA 1.929 53.925 52.037 -0.067 0.000 0.620 104 A CB -0.509 18.453 19.000 -0.063 0.000 0.822 104 A HN 0.466 nan 8.150 nan 0.000 0.443 105 R N -0.558 119.908 120.500 -0.056 0.000 2.073 105 R HA -0.028 4.312 4.340 0.000 0.000 0.234 105 R C 2.091 178.357 176.300 -0.056 0.000 1.134 105 R CA 1.505 57.572 56.100 -0.054 0.000 0.952 105 R CB -0.556 29.712 30.300 -0.052 0.000 0.850 105 R HN 0.509 nan 8.270 nan 0.000 0.433 106 L N -0.030 121.159 121.223 -0.057 0.000 2.046 106 L HA -0.195 4.145 4.340 0.000 0.000 0.208 106 L C 2.349 179.185 176.870 -0.058 0.000 1.077 106 L CA 1.034 55.842 54.840 -0.055 0.000 0.747 106 L CB -0.493 41.537 42.059 -0.048 0.000 0.896 106 L HN 0.044 nan 8.230 nan 0.000 0.432 107 V N 0.023 119.897 119.914 -0.066 0.000 2.287 107 V HA -0.331 3.789 4.120 0.000 0.000 0.248 107 V C 2.752 178.794 176.094 -0.086 0.000 1.053 107 V CA 1.943 64.192 62.300 -0.084 0.000 1.027 107 V CB -0.879 30.883 31.823 -0.102 0.000 0.646 107 V HN 0.500 nan 8.190 nan 0.000 0.447 108 A N 0.073 122.846 122.820 -0.078 0.000 1.877 108 A HA -0.285 4.035 4.320 0.000 0.000 0.216 108 A C 2.229 179.782 177.584 -0.052 0.000 1.186 108 A CA 2.415 54.411 52.037 -0.068 0.000 0.620 108 A CB -0.548 18.416 19.000 -0.060 0.000 0.822 108 A HN 0.497 nan 8.150 nan 0.000 0.443 109 K N 0.211 120.583 120.400 -0.047 0.000 2.057 109 K HA -0.010 4.310 4.320 0.000 0.000 0.207 109 K C 1.970 178.552 176.600 -0.031 0.000 1.049 109 K CA 1.724 57.989 56.287 -0.037 0.000 0.931 109 K CB -0.589 31.887 32.500 -0.040 0.000 0.714 109 K HN 0.324 nan 8.250 nan 0.000 0.440 110 A N 0.854 123.653 122.820 -0.035 0.000 1.883 110 A HA -0.207 4.113 4.320 0.000 0.000 0.217 110 A C 2.021 179.606 177.584 0.003 0.000 1.186 110 A CA 2.073 54.096 52.037 -0.024 0.000 0.624 110 A CB -0.525 18.454 19.000 -0.034 0.000 0.822 110 A HN 0.396 nan 8.150 nan 0.000 0.444 111 K N -0.520 119.878 120.400 -0.004 0.000 2.057 111 K HA -0.099 4.221 4.320 0.000 0.000 0.207 111 K C 2.434 179.045 176.600 0.020 0.000 1.049 111 K CA 1.337 57.639 56.287 0.026 0.000 0.931 111 K CB -0.222 32.249 32.500 -0.048 0.000 0.714 111 K HN 0.450 nan 8.250 nan 0.000 0.440 112 S N 0.851 116.549 115.700 -0.004 0.000 2.399 112 S HA -0.060 4.410 4.470 0.000 0.000 0.231 112 S C 1.667 176.268 174.600 0.002 0.000 1.022 112 S CA 0.908 59.106 58.200 -0.003 0.000 0.983 112 S CB -0.096 63.097 63.200 -0.012 0.000 0.803 112 S HN 0.222 nan 8.310 nan 0.000 0.480 113 L N 0.435 121.658 121.223 0.000 0.000 2.554 113 L HA 0.228 4.568 4.340 0.000 0.000 0.226 113 L C 1.779 178.652 176.870 0.005 0.000 1.137 113 L CA 0.509 55.349 54.840 -0.000 0.000 0.863 113 L CB -0.438 41.617 42.059 -0.007 0.000 0.985 113 L HN 0.586 nan 8.230 nan 0.000 0.451 114 G N 0.360 109.169 108.800 0.016 0.000 2.143 114 G HA2 -0.267 3.693 3.960 0.000 0.000 0.249 114 G HA3 -0.267 3.693 3.960 0.000 0.000 0.249 114 G C 0.182 175.084 174.900 0.004 0.000 0.981 114 G CA -0.214 44.897 45.100 0.017 0.000 0.665 114 G HN 0.214 nan 8.290 nan 0.000 0.528 115 L N 0.893 122.118 121.223 0.004 0.000 2.395 115 L HA 0.419 4.759 4.340 0.000 0.000 0.269 115 L C 0.181 177.027 176.870 -0.039 0.000 1.133 115 L CA -0.945 53.871 54.840 -0.039 0.000 0.812 115 L CB 0.591 42.618 42.059 -0.053 0.000 1.125 115 L HN -0.002 nan 8.230 nan 0.000 0.452 116 D N 1.381 121.660 120.400 -0.200 0.000 2.341 116 D HA 0.321 4.961 4.640 0.000 0.000 0.245 116 D C -0.549 175.653 176.300 -0.164 0.000 1.106 116 D CA 0.101 53.913 54.000 -0.314 0.000 0.905 116 D CB 2.109 42.663 40.800 -0.409 0.000 1.202 116 D HN 0.125 nan 8.370 nan 0.000 0.426 117 V N 2.129 122.191 119.914 0.247 0.000 2.686 117 V HA 0.473 4.593 4.120 0.000 0.000 0.306 117 V C -1.289 174.840 176.094 0.059 0.000 1.065 117 V CA -0.475 61.848 62.300 0.039 0.000 0.894 117 V CB 1.960 33.782 31.823 -0.003 0.000 1.004 117 V HN 0.249 nan 8.190 nan 0.000 0.424 118 V N 6.808 126.724 119.914 0.002 0.000 2.487 118 V HA 0.589 4.709 4.120 0.000 0.000 0.298 118 V C -0.407 175.705 176.094 0.030 0.000 1.028 118 V CA -0.564 61.766 62.300 0.049 0.000 0.860 118 V CB 1.996 33.881 31.823 0.104 0.000 0.991 118 V HN 0.721 nan 8.190 nan 0.000 0.427 119 V N 3.602 123.529 119.914 0.022 0.000 2.417 119 V HA 0.389 4.509 4.120 0.000 0.000 0.291 119 V C 0.074 176.178 176.094 0.018 0.000 1.024 119 V CA -0.508 61.798 62.300 0.011 0.000 0.861 119 V CB 1.588 33.402 31.823 -0.016 0.000 0.985 119 V HN 0.992 nan 8.190 nan 0.000 0.436 120 C N 3.832 123.144 119.300 0.019 0.000 2.459 120 C HA 0.917 5.377 4.460 0.000 0.000 0.374 120 C C 0.679 175.655 174.990 -0.023 0.000 1.241 120 C CA -0.300 58.715 59.018 -0.004 0.000 2.352 120 C CB 0.564 28.284 27.740 -0.032 0.000 2.490 120 C HN 1.066 nan 8.230 nan 0.000 0.583 121 A N 2.631 125.432 122.820 -0.032 0.000 2.574 121 A HA 0.763 5.083 4.320 0.000 0.000 0.297 121 A C -2.497 175.065 177.584 -0.037 0.000 1.062 121 A CA -0.853 51.166 52.037 -0.029 0.000 0.686 121 A CB 1.120 20.114 19.000 -0.010 0.000 1.285 121 A HN 0.497 nan 8.150 nan 0.000 0.403 122 P HA 0.099 nan 4.420 nan 0.000 0.227 122 P C -0.221 177.071 177.300 -0.014 0.000 1.161 122 P CA 1.493 64.573 63.100 -0.033 0.000 0.788 122 P CB 0.025 31.706 31.700 -0.031 0.000 0.822 123 D N -4.739 115.658 120.400 -0.005 0.000 2.677 123 D HA 0.223 4.863 4.640 0.000 0.000 0.298 123 D C -2.575 173.733 176.300 0.013 0.000 1.250 123 D CA -2.038 51.966 54.000 0.005 0.000 0.888 123 D CB -0.099 40.704 40.800 0.006 0.000 1.397 123 D HN -0.326 nan 8.370 nan 0.000 0.461 124 P HA -0.082 nan 4.420 nan 0.000 0.215 124 P C 1.399 178.718 177.300 0.031 0.000 1.157 124 P CA 1.516 64.633 63.100 0.029 0.000 0.868 124 P CB 0.202 31.920 31.700 0.030 0.000 0.788 125 R N -0.745 119.769 120.500 0.023 0.000 2.081 125 R HA -0.100 4.240 4.340 0.000 0.000 0.235 125 R C 1.922 178.232 176.300 0.017 0.000 1.131 125 R CA 2.111 58.223 56.100 0.020 0.000 0.960 125 R CB -0.915 29.392 30.300 0.012 0.000 0.856 125 R HN 0.121 nan 8.270 nan 0.000 0.436 126 T N -0.223 114.337 114.554 0.010 0.000 2.867 126 T HA -0.048 4.302 4.350 0.000 0.000 0.268 126 T C 1.841 176.545 174.700 0.007 0.000 1.057 126 T CA 1.441 63.543 62.100 0.002 0.000 1.136 126 T CB -0.069 68.796 68.868 -0.005 0.000 0.874 126 T HN 0.233 nan 8.240 nan 0.000 0.466 127 S N 1.399 117.110 115.700 0.017 0.000 2.399 127 S HA -0.013 4.457 4.470 0.000 0.000 0.231 127 S C 1.897 176.525 174.600 0.048 0.000 1.022 127 S CA 0.553 58.769 58.200 0.026 0.000 0.983 127 S CB -0.395 62.826 63.200 0.035 0.000 0.803 127 S HN 0.273 nan 8.310 nan 0.000 0.480 128 L N 1.838 123.101 121.223 0.066 0.000 2.093 128 L HA 0.077 4.417 4.340 0.000 0.000 0.208 128 L C 2.303 179.230 176.870 0.095 0.000 1.085 128 L CA 1.692 56.606 54.840 0.123 0.000 0.755 128 L CB -0.955 41.165 42.059 0.103 0.000 0.904 128 L HN 0.230 nan 8.230 nan 0.000 0.435 129 A N -0.427 122.410 122.820 0.029 0.000 1.898 129 A HA -0.069 4.251 4.320 0.000 0.000 0.216 129 A C 2.460 180.003 177.584 -0.069 0.000 1.181 129 A CA 1.691 53.718 52.037 -0.017 0.000 0.620 129 A CB -1.168 17.820 19.000 -0.019 0.000 0.819 129 A HN 0.553 nan 8.150 nan 0.000 0.442 130 A N -0.010 122.781 122.820 -0.049 0.000 1.883 130 A HA 0.119 4.439 4.320 0.000 0.000 0.217 130 A C 2.487 179.999 177.584 -0.120 0.000 1.186 130 A CA 2.181 54.176 52.037 -0.070 0.000 0.624 130 A CB -1.065 17.913 19.000 -0.036 0.000 0.822 130 A HN 1.137 nan 8.150 nan 0.000 0.444 131 A N -0.328 122.438 122.820 -0.090 0.000 2.070 131 A HA 0.189 4.509 4.320 0.000 0.000 0.220 131 A C 2.364 179.618 177.584 -0.551 0.000 1.159 131 A CA 1.802 53.756 52.037 -0.137 0.000 0.656 131 A CB -0.821 18.244 19.000 0.108 0.000 0.800 131 A HN 1.092 nan 8.150 nan 0.000 0.453 132 A N -0.199 122.200 122.820 -0.701 0.000 2.019 132 A HA 0.013 4.333 4.320 0.000 0.000 0.219 132 A C 1.947 179.157 177.584 -0.624 0.000 1.164 132 A CA 1.288 52.638 52.037 -1.146 0.000 0.644 132 A CB -0.508 18.168 19.000 -0.539 0.000 0.805 132 A HN 0.505 nan 8.150 nan 0.000 0.449 133 L N -1.388 119.613 121.223 -0.369 0.000 2.478 133 L HA 0.135 4.475 4.340 0.000 0.000 0.223 133 L C 1.593 178.326 176.870 -0.229 0.000 1.140 133 L CA 0.566 55.262 54.840 -0.241 0.000 0.842 133 L CB -0.441 41.518 42.059 -0.165 0.000 0.953 133 L HN 0.566 nan 8.230 nan 0.000 0.452 134 G N 0.048 108.686 108.800 -0.269 0.000 2.165 134 G HA2 -0.164 3.796 3.960 0.000 0.000 0.226 134 G HA3 -0.164 3.796 3.960 0.000 0.000 0.226 134 G C -2.051 172.720 174.900 -0.216 0.000 1.035 134 G CA -0.297 44.675 45.100 -0.213 0.000 0.744 134 G HN 0.207 nan 8.290 nan 0.000 0.501 135 P HA 0.215 nan 4.420 nan 0.000 0.275 135 P C 0.709 177.872 177.300 -0.229 0.000 1.266 135 P CA -0.273 62.692 63.100 -0.225 0.000 0.793 135 P CB 0.557 32.192 31.700 -0.109 0.000 1.074 136 H N -0.651 118.406 119.070 -0.021 0.000 2.389 136 H HA 0.150 4.706 4.556 0.000 0.000 0.299 136 H C 0.849 176.188 175.328 0.019 0.000 1.081 136 H CA 1.357 57.406 56.048 0.001 0.000 1.345 136 H CB -0.007 29.755 29.762 0.001 0.000 1.393 136 H HN 0.490 nan 8.280 nan 0.000 0.520 137 A N 0.339 123.230 122.820 0.119 0.000 2.606 137 A HA 0.545 4.865 4.320 0.000 0.000 0.293 137 A C -1.156 176.462 177.584 0.057 0.000 1.082 137 A CA -0.517 51.574 52.037 0.090 0.000 0.685 137 A CB 1.880 20.948 19.000 0.113 0.000 1.284 137 A HN -0.018 nan 8.150 nan 0.000 0.408 138 V N 0.389 120.335 119.914 0.053 0.000 2.680 138 V HA 0.750 4.870 4.120 0.000 0.000 0.309 138 V C 0.133 176.256 176.094 0.047 0.000 1.052 138 V CA -0.011 62.313 62.300 0.040 0.000 0.908 138 V CB 1.835 33.679 31.823 0.036 0.000 1.001 138 V HN 1.556 nan 8.190 nan 0.000 0.431 139 A N 4.207 127.051 122.820 0.041 0.000 2.328 139 A HA 0.634 4.954 4.320 0.000 0.000 0.318 139 A C -0.570 177.026 177.584 0.021 0.000 1.347 139 A CA -0.429 51.633 52.037 0.041 0.000 0.842 139 A CB 1.156 20.189 19.000 0.056 0.000 1.148 139 A HN 0.904 nan 8.150 nan 0.000 0.499 140 V N 2.563 122.490 119.914 0.023 0.000 2.479 140 V HA 0.332 4.452 4.120 0.000 0.000 0.281 140 V C 0.039 176.136 176.094 0.005 0.000 1.031 140 V CA 0.449 62.757 62.300 0.012 0.000 1.038 140 V CB 0.791 32.627 31.823 0.021 0.000 0.981 140 V HN 0.867 nan 8.190 nan 0.000 0.478 141 E N 7.588 127.777 120.200 -0.018 0.000 2.373 141 E HA 0.454 4.804 4.350 0.000 0.000 0.251 141 E C -2.805 173.772 176.600 -0.039 0.000 0.923 141 E CA -2.097 54.285 56.400 -0.030 0.000 0.798 141 E CB 2.029 31.688 29.700 -0.069 0.000 1.303 141 E HN 0.533 nan 8.360 nan 0.000 0.412 142 P HA 0.061 nan 4.420 nan 0.000 0.265 142 P C -2.304 174.983 177.300 -0.023 0.000 1.222 142 P CA -1.044 62.049 63.100 -0.012 0.000 0.767 142 P CB 0.758 32.463 31.700 0.008 0.000 0.801 143 P HA -0.202 nan 4.420 nan 0.000 0.218 143 P C 0.910 178.202 177.300 -0.014 0.000 1.148 143 P CA 1.424 64.505 63.100 -0.032 0.000 0.822 143 P CB -0.040 31.641 31.700 -0.033 0.000 0.784 144 E N -0.502 119.692 120.200 -0.011 0.000 2.265 144 E HA -0.110 4.240 4.350 0.000 0.000 0.196 144 E C 1.664 178.251 176.600 -0.023 0.000 0.996 144 E CA 0.879 57.273 56.400 -0.011 0.000 0.832 144 E CB -1.096 28.601 29.700 -0.006 0.000 0.756 144 E HN 0.298 nan 8.360 nan 0.000 0.491 145 L N 0.443 121.651 121.223 -0.024 0.000 2.477 145 L HA 0.193 4.533 4.340 0.000 0.000 0.220 145 L C 0.711 177.564 176.870 -0.028 0.000 1.106 145 L CA -0.260 54.552 54.840 -0.046 0.000 0.851 145 L CB -0.193 41.843 42.059 -0.039 0.000 0.994 145 L HN 0.071 nan 8.230 nan 0.000 0.462 146 I N 1.466 122.037 120.570 0.001 0.000 2.826 146 I HA -0.092 4.078 4.170 0.000 0.000 0.295 146 I C 1.565 177.707 176.117 0.041 0.000 1.213 146 I CA 0.983 62.304 61.300 0.036 0.000 1.436 146 I CB -0.008 38.028 38.000 0.061 0.000 1.348 146 I HN 0.405 nan 8.210 nan 0.000 0.570 147 G N 4.097 112.932 108.800 0.059 0.000 2.186 147 G HA2 -0.370 3.590 3.960 0.000 0.000 0.266 147 G HA3 -0.370 3.590 3.960 0.000 0.000 0.266 147 G C 0.897 175.805 174.900 0.013 0.000 0.982 147 G CA 0.938 46.075 45.100 0.062 0.000 0.670 147 G HN 0.815 nan 8.290 nan 0.000 0.533 148 T N -3.234 111.306 114.554 -0.024 0.000 3.057 148 T HA 0.420 4.770 4.350 0.000 0.000 0.254 148 T C 2.480 177.128 174.700 -0.088 0.000 1.094 148 T CA 1.682 63.744 62.100 -0.063 0.000 1.088 148 T CB 0.225 69.027 68.868 -0.109 0.000 0.934 148 T HN 2.150 nan 8.240 nan 0.000 0.497 149 G N 1.750 110.505 108.800 -0.074 0.000 2.199 149 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 149 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 149 G C 0.205 175.036 174.900 -0.114 0.000 0.982 149 G CA -0.067 44.992 45.100 -0.068 0.000 0.632 149 G HN 0.654 nan 8.290 nan 0.000 0.529 150 R N 1.213 121.560 120.500 -0.255 0.000 2.296 150 R HA 0.643 4.983 4.340 0.000 0.000 0.327 150 R C 0.856 177.016 176.300 -0.233 0.000 1.137 150 R CA 0.429 56.187 56.100 -0.570 0.000 1.020 150 R CB 0.935 30.476 30.300 -1.266 0.000 1.110 150 R HN 0.596 nan 8.270 nan 0.000 0.499 151 A N 2.237 125.091 122.820 0.057 0.000 2.565 151 A HA -0.030 4.290 4.320 0.000 0.000 0.237 151 A C 1.506 179.199 177.584 0.180 0.000 1.053 151 A CA -0.139 51.970 52.037 0.120 0.000 0.755 151 A CB 0.435 19.510 19.000 0.125 0.000 0.980 151 A HN 0.686 nan 8.150 nan 0.000 0.506 152 V N 3.075 123.051 119.914 0.103 0.000 2.392 152 V HA -0.207 3.913 4.120 0.000 0.000 0.249 152 V C 2.396 178.552 176.094 0.103 0.000 1.059 152 V CA 3.130 65.490 62.300 0.099 0.000 1.051 152 V CB -0.651 31.207 31.823 0.059 0.000 0.658 152 V HN 1.246 nan 8.190 nan 0.000 0.455 153 S N -0.948 114.804 115.700 0.087 0.000 2.515 153 S HA -0.058 4.412 4.470 0.000 0.000 0.231 153 S C 1.981 176.614 174.600 0.055 0.000 0.987 153 S CA 1.094 59.331 58.200 0.061 0.000 0.936 153 S CB -0.306 62.923 63.200 0.048 0.000 0.766 153 S HN 0.698 nan 8.310 nan 0.000 0.528 154 R N -1.240 119.319 120.500 0.099 0.000 2.164 154 R HA 0.291 4.631 4.340 0.000 0.000 0.198 154 R C 1.305 177.547 176.300 -0.097 0.000 1.028 154 R CA 0.510 56.615 56.100 0.009 0.000 1.083 154 R CB -0.067 30.255 30.300 0.036 0.000 1.026 154 R HN 0.442 nan 8.270 nan 0.000 0.514 155 Y N 0.039 120.343 120.300 0.007 0.000 2.503 155 Y HA 0.195 4.745 4.550 0.000 0.000 0.278 155 Y C 0.968 176.872 175.900 0.007 0.000 1.111 155 Y CA 0.676 58.780 58.100 0.007 0.000 1.270 155 Y CB 0.529 38.994 38.460 0.007 0.000 1.063 155 Y HN -0.243 nan 8.280 nan 0.000 0.548 156 K N 0.482 120.964 120.400 0.137 0.000 3.350 156 K HA 0.191 4.511 4.320 0.000 0.000 0.181 156 K C -2.426 174.205 176.600 0.052 0.000 1.064 156 K CA -1.170 55.166 56.287 0.081 0.000 0.839 156 K CB 0.694 33.243 32.500 0.081 0.000 0.819 156 K HN -0.118 nan 8.250 nan 0.000 0.523 157 P HA -0.188 nan 4.420 nan 0.000 0.218 157 P C 0.290 177.603 177.300 0.021 0.000 1.148 157 P CA 1.296 64.410 63.100 0.024 0.000 0.822 157 P CB 0.423 32.128 31.700 0.009 0.000 0.784 158 E N 1.126 121.337 120.200 0.019 0.000 2.130 158 E HA -0.161 4.189 4.350 0.000 0.000 0.196 158 E C 2.318 178.931 176.600 0.021 0.000 0.998 158 E CA 1.674 58.084 56.400 0.017 0.000 0.806 158 E CB -1.482 28.228 29.700 0.016 0.000 0.738 158 E HN 0.259 nan 8.360 nan 0.000 0.459 159 A N 0.731 123.566 122.820 0.026 0.000 1.933 159 A HA -0.152 4.168 4.320 0.000 0.000 0.218 159 A C 2.262 179.862 177.584 0.027 0.000 1.175 159 A CA 1.353 53.406 52.037 0.026 0.000 0.628 159 A CB -0.613 18.404 19.000 0.028 0.000 0.814 159 A HN 0.224 nan 8.150 nan 0.000 0.444 160 I N -0.893 119.694 120.570 0.028 0.000 2.193 160 I HA -0.161 4.009 4.170 0.000 0.000 0.240 160 I C 2.353 178.486 176.117 0.027 0.000 1.084 160 I CA 0.875 62.192 61.300 0.029 0.000 1.365 160 I CB -0.441 37.577 38.000 0.029 0.000 1.064 160 I HN 0.128 nan 8.210 nan 0.000 0.410 161 V N 0.868 120.796 119.914 0.023 0.000 2.282 161 V HA -0.347 3.773 4.120 0.000 0.000 0.249 161 V C 2.488 178.595 176.094 0.021 0.000 1.057 161 V CA 2.227 64.538 62.300 0.019 0.000 1.032 161 V CB -0.639 31.192 31.823 0.014 0.000 0.645 161 V HN 0.458 nan 8.190 nan 0.000 0.447 162 E N -0.485 119.728 120.200 0.022 0.000 2.077 162 E HA -0.200 4.150 4.350 0.000 0.000 0.193 162 E C 2.273 178.894 176.600 0.034 0.000 0.989 162 E CA 1.761 58.176 56.400 0.025 0.000 0.800 162 E CB -0.093 29.621 29.700 0.024 0.000 0.746 162 E HN 0.656 nan 8.360 nan 0.000 0.452 163 T N 0.162 114.738 114.554 0.036 0.000 2.737 163 T HA -0.124 4.226 4.350 0.000 0.000 0.265 163 T C 1.934 176.664 174.700 0.051 0.000 1.038 163 T CA 1.175 63.303 62.100 0.046 0.000 1.144 163 T CB -0.204 68.690 68.868 0.042 0.000 0.866 163 T HN 0.008 nan 8.240 nan 0.000 0.434 164 V N 1.407 121.345 119.914 0.040 0.000 2.332 164 V HA -0.128 3.992 4.120 0.000 0.000 0.248 164 V C 2.805 178.918 176.094 0.031 0.000 1.055 164 V CA 2.030 64.352 62.300 0.037 0.000 1.038 164 V CB -1.301 30.539 31.823 0.029 0.000 0.651 164 V HN 0.614 nan 8.190 nan 0.000 0.450 165 G N -0.498 108.316 108.800 0.025 0.000 2.414 165 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 165 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 165 G C 1.579 176.488 174.900 0.016 0.000 1.188 165 G CA 0.844 45.952 45.100 0.012 0.000 0.783 165 G HN 0.444 nan 8.290 nan 0.000 0.537 166 L N 0.198 121.448 121.223 0.046 0.000 2.017 166 L HA -0.093 4.247 4.340 0.000 0.000 0.208 166 L C 3.018 179.953 176.870 0.109 0.000 1.073 166 L CA 0.621 55.516 54.840 0.092 0.000 0.745 166 L CB -0.513 41.610 42.059 0.107 0.000 0.894 166 L HN 0.096 nan 8.230 nan 0.000 0.432 167 V N -0.234 119.743 119.914 0.104 0.000 2.358 167 V HA -0.234 3.886 4.120 0.000 0.000 0.246 167 V C 2.633 178.771 176.094 0.073 0.000 1.047 167 V CA 1.945 64.328 62.300 0.138 0.000 1.035 167 V CB -0.470 31.438 31.823 0.141 0.000 0.658 167 V HN 0.616 nan 8.190 nan 0.000 0.452 168 S N 0.480 116.198 115.700 0.030 0.000 2.453 168 S HA -0.209 4.261 4.470 0.000 0.000 0.231 168 S C 2.009 176.567 174.600 -0.070 0.000 1.005 168 S CA 1.297 59.495 58.200 -0.003 0.000 0.949 168 S CB -0.430 62.770 63.200 -0.001 0.000 0.774 168 S HN 0.584 nan 8.310 nan 0.000 0.510 169 R N 0.465 120.898 120.500 -0.112 0.000 2.075 169 R HA -0.033 4.307 4.340 0.000 0.000 0.232 169 R C 2.248 178.263 176.300 -0.474 0.000 1.126 169 R CA 1.641 57.584 56.100 -0.262 0.000 0.963 169 R CB -0.205 29.926 30.300 -0.283 0.000 0.858 169 R HN 0.547 nan 8.270 nan 0.000 0.435 170 H N -1.984 116.885 119.070 -0.335 0.000 2.460 170 H HA 0.120 4.676 4.556 0.000 0.000 0.297 170 H C -0.050 174.671 175.328 -1.012 0.000 1.023 170 H CA 0.691 56.281 56.048 -0.762 0.000 1.321 170 H CB 0.557 29.641 29.762 -1.129 0.000 1.455 170 H HN 0.099 nan 8.280 nan 0.000 0.539 171 F N 2.176 122.194 119.950 0.114 0.000 2.523 171 F HA 0.266 4.793 4.527 0.000 0.000 0.322 171 F C -1.764 174.057 175.800 0.036 0.000 1.361 171 F CA -1.841 56.195 58.000 0.060 0.000 1.151 171 F CB 1.374 40.405 39.000 0.052 0.000 1.391 171 F HN -0.036 nan 8.300 nan 0.000 0.566 172 P HA -0.201 nan 4.420 nan 0.000 0.223 172 P C 0.549 177.897 177.300 0.079 0.000 1.144 172 P CA 1.444 64.581 63.100 0.061 0.000 0.783 172 P CB 0.264 31.972 31.700 0.014 0.000 0.771 173 E N -0.554 119.707 120.200 0.102 0.000 2.427 173 E HA 0.034 4.384 4.350 0.000 0.000 0.196 173 E C 0.720 177.372 176.600 0.085 0.000 1.028 173 E CA 0.141 56.591 56.400 0.084 0.000 0.864 173 E CB -0.854 28.893 29.700 0.078 0.000 0.813 173 E HN 0.110 nan 8.360 nan 0.000 0.514 174 V N 1.602 121.580 119.914 0.107 0.000 2.465 174 V HA 0.226 4.346 4.120 0.000 0.000 0.279 174 V C 0.264 176.411 176.094 0.089 0.000 1.045 174 V CA -0.582 61.771 62.300 0.088 0.000 0.938 174 V CB 1.585 33.466 31.823 0.096 0.000 0.986 174 V HN 0.078 nan 8.190 nan 0.000 0.467 175 S N 3.374 119.124 115.700 0.083 0.000 2.646 175 S HA 0.666 5.136 4.470 0.000 0.000 0.276 175 S C -0.322 174.321 174.600 0.073 0.000 1.222 175 S CA -0.572 57.673 58.200 0.077 0.000 1.014 175 S CB 1.809 65.056 63.200 0.079 0.000 0.991 175 S HN 0.475 nan 8.310 nan 0.000 0.533 176 V N 2.947 122.899 119.914 0.064 0.000 2.540 176 V HA 0.595 4.715 4.120 0.000 0.000 0.302 176 V C -0.064 176.062 176.094 0.054 0.000 1.035 176 V CA -0.646 61.689 62.300 0.059 0.000 0.873 176 V CB 0.997 32.853 31.823 0.054 0.000 0.992 176 V HN 0.835 nan 8.190 nan 0.000 0.428 177 I N 1.134 121.737 120.570 0.055 0.000 3.206 177 I HA 0.952 5.122 4.170 0.000 0.000 0.313 177 I C -0.445 175.701 176.117 0.048 0.000 1.103 177 I CA -0.552 60.779 61.300 0.052 0.000 0.985 177 I CB 2.582 40.618 38.000 0.061 0.000 1.240 177 I HN 0.578 nan 8.210 nan 0.000 0.464 178 T N 0.014 114.596 114.554 0.045 0.000 2.816 178 T HA 0.835 5.185 4.350 0.000 0.000 0.299 178 T C -0.768 173.959 174.700 0.045 0.000 1.230 178 T CA -0.141 61.983 62.100 0.041 0.000 1.007 178 T CB 1.810 70.700 68.868 0.038 0.000 1.289 178 T HN 1.307 nan 8.240 nan 0.000 0.508 179 G N 0.094 108.919 108.800 0.041 0.000 2.608 179 G HA2 0.835 4.795 3.960 0.000 0.000 0.291 179 G HA3 0.835 4.795 3.960 0.000 0.000 0.291 179 G C -0.873 174.051 174.900 0.040 0.000 1.425 179 G CA -0.010 45.120 45.100 0.049 0.000 0.787 179 G HN 1.835 nan 8.290 nan 0.000 0.484 180 A N -1.872 120.977 122.820 0.048 0.000 2.433 180 A HA 0.508 4.828 4.320 0.000 0.000 0.685 180 A C 1.422 179.021 177.584 0.025 0.000 0.138 180 A CA 1.101 53.160 52.037 0.037 0.000 0.028 180 A CB -1.205 17.805 19.000 0.018 0.000 3.971 180 A HN 2.974 nan 8.150 nan 0.000 0.548 181 G N 0.711 109.520 108.800 0.015 0.000 2.212 181 G HA2 -0.178 3.782 3.960 0.000 0.000 0.266 181 G HA3 -0.178 3.782 3.960 0.000 0.000 0.266 181 G C 0.435 175.340 174.900 0.008 0.000 0.978 181 G CA 0.452 45.545 45.100 -0.012 0.000 0.632 181 G HN 1.968 nan 8.290 nan 0.000 0.537 182 I N 1.880 122.467 120.570 0.028 0.000 2.664 182 I HA 0.162 4.332 4.170 0.000 0.000 0.284 182 I C 1.489 177.618 176.117 0.019 0.000 1.154 182 I CA 1.269 62.588 61.300 0.032 0.000 1.402 182 I CB 0.435 38.456 38.000 0.036 0.000 1.395 182 I HN 0.585 nan 8.210 nan 0.000 0.545 183 E N 3.591 123.801 120.200 0.018 0.000 2.541 183 E HA 0.133 4.483 4.350 0.000 0.000 0.219 183 E C 0.241 176.842 176.600 0.002 0.000 0.922 183 E CA -0.280 56.123 56.400 0.004 0.000 1.095 183 E CB 0.572 30.272 29.700 -0.000 0.000 1.112 183 E HN 0.576 nan 8.360 nan 0.000 0.516 184 S N -0.856 114.850 115.700 0.009 0.000 2.661 184 S HA 0.564 5.034 4.470 0.000 0.000 0.285 184 S C 1.092 175.693 174.600 0.002 0.000 1.138 184 S CA -0.406 57.796 58.200 0.003 0.000 0.855 184 S CB 1.237 64.442 63.200 0.009 0.000 1.136 184 S HN 0.051 nan 8.310 nan 0.000 0.484 185 G N 0.368 109.165 108.800 -0.006 0.000 2.448 185 G HA2 -0.097 3.863 3.960 0.000 0.000 0.219 185 G HA3 -0.097 3.863 3.960 0.000 0.000 0.219 185 G C 0.700 175.600 174.900 0.000 0.000 1.127 185 G CA 0.791 45.886 45.100 -0.008 0.000 0.766 185 G HN 0.732 nan 8.290 nan 0.000 0.552 186 D N 0.969 121.371 120.400 0.004 0.000 2.144 186 D HA -0.063 4.577 4.640 0.000 0.000 0.200 186 D C 2.030 178.339 176.300 0.015 0.000 0.978 186 D CA 0.779 54.784 54.000 0.008 0.000 0.833 186 D CB -0.157 40.648 40.800 0.009 0.000 0.961 186 D HN 0.178 nan 8.370 nan 0.000 0.470 187 D N 0.126 120.539 120.400 0.023 0.000 2.144 187 D HA -0.097 4.543 4.640 0.000 0.000 0.199 187 D C 2.269 178.586 176.300 0.027 0.000 0.984 187 D CA 0.417 54.437 54.000 0.034 0.000 0.834 187 D CB -0.167 40.659 40.800 0.044 0.000 0.955 187 D HN 0.101 nan 8.370 nan 0.000 0.465 188 V N 1.599 121.525 119.914 0.019 0.000 2.307 188 V HA -0.212 3.908 4.120 0.000 0.000 0.245 188 V C 2.606 178.708 176.094 0.014 0.000 1.045 188 V CA 1.716 64.026 62.300 0.017 0.000 1.024 188 V CB -0.822 31.007 31.823 0.009 0.000 0.651 188 V HN 0.171 nan 8.190 nan 0.000 0.449 189 A N 0.240 123.066 122.820 0.010 0.000 1.892 189 A HA -0.218 4.102 4.320 0.000 0.000 0.218 189 A C 2.443 180.033 177.584 0.010 0.000 1.188 189 A CA 2.464 54.505 52.037 0.008 0.000 0.631 189 A CB -0.987 18.015 19.000 0.004 0.000 0.822 189 A HN 0.603 nan 8.150 nan 0.000 0.447 190 A N -0.369 122.459 122.820 0.013 0.000 1.940 190 A HA 0.114 4.434 4.320 0.000 0.000 0.219 190 A C 2.491 180.085 177.584 0.017 0.000 1.176 190 A CA 2.271 54.316 52.037 0.013 0.000 0.631 190 A CB -0.978 18.030 19.000 0.015 0.000 0.814 190 A HN 1.119 nan 8.150 nan 0.000 0.446 191 A N -0.204 122.630 122.820 0.022 0.000 1.873 191 A HA -0.013 4.307 4.320 0.000 0.000 0.215 191 A C 2.145 179.742 177.584 0.022 0.000 1.186 191 A CA 1.445 53.497 52.037 0.025 0.000 0.616 191 A CB -0.607 18.411 19.000 0.030 0.000 0.823 191 A HN 0.476 nan 8.150 nan 0.000 0.442 192 L N -0.940 120.294 121.223 0.019 0.000 2.083 192 L HA -0.174 4.166 4.340 0.000 0.000 0.209 192 L C 2.727 179.606 176.870 0.014 0.000 1.083 192 L CA 1.265 56.115 54.840 0.017 0.000 0.752 192 L CB -0.506 41.561 42.059 0.014 0.000 0.899 192 L HN 0.341 nan 8.230 nan 0.000 0.433 193 R N 0.155 120.662 120.500 0.012 0.000 2.189 193 R HA -0.067 4.274 4.340 0.000 0.000 0.223 193 R C 1.845 178.151 176.300 0.010 0.000 1.092 193 R CA 0.863 56.969 56.100 0.009 0.000 0.989 193 R CB -0.250 30.054 30.300 0.006 0.000 0.876 193 R HN 0.385 nan 8.270 nan 0.000 0.457 194 L N -0.250 120.981 121.223 0.013 0.000 2.627 194 L HA 0.133 4.473 4.340 0.000 0.000 0.233 194 L C 1.101 177.981 176.870 0.017 0.000 1.144 194 L CA 0.405 55.253 54.840 0.014 0.000 0.892 194 L CB 0.252 42.321 42.059 0.017 0.000 1.039 194 L HN 0.435 nan 8.230 nan 0.000 0.442 195 G N -0.996 107.814 108.800 0.017 0.000 2.179 195 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 195 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 195 G C 0.442 175.357 174.900 0.025 0.000 0.990 195 G CA 0.098 45.210 45.100 0.019 0.000 0.646 195 G HN 0.227 nan 8.290 nan 0.000 0.517 196 T N 0.542 115.112 114.554 0.026 0.000 2.860 196 T HA 0.469 4.819 4.350 0.000 0.000 0.299 196 T C 1.304 176.022 174.700 0.031 0.000 1.045 196 T CA 0.072 62.191 62.100 0.031 0.000 1.071 196 T CB 0.519 69.406 68.868 0.031 0.000 0.985 196 T HN 0.220 nan 8.240 nan 0.000 0.537 197 R N 1.265 121.787 120.500 0.036 0.000 2.546 197 R HA 0.375 4.715 4.340 0.000 0.000 0.320 197 R C 0.596 176.917 176.300 0.035 0.000 1.021 197 R CA -0.216 55.906 56.100 0.035 0.000 1.088 197 R CB 0.690 31.015 30.300 0.042 0.000 1.278 197 R HN 0.808 nan 8.270 nan 0.000 0.557 198 G N -0.418 108.403 108.800 0.035 0.000 2.324 198 G HA2 0.217 4.177 3.960 0.000 0.000 0.293 198 G HA3 0.217 4.177 3.960 0.000 0.000 0.293 198 G C -1.831 173.091 174.900 0.036 0.000 1.297 198 G CA -0.598 44.522 45.100 0.033 0.000 0.853 198 G HN -0.063 nan 8.290 nan 0.000 0.535 199 V N -0.331 119.604 119.914 0.035 0.000 3.114 199 V HA 0.808 4.928 4.120 0.000 0.000 0.308 199 V C -1.327 174.795 176.094 0.046 0.000 1.168 199 V CA -0.756 61.567 62.300 0.039 0.000 1.015 199 V CB 2.118 33.960 31.823 0.032 0.000 1.050 199 V HN 1.164 nan 8.190 nan 0.000 0.433 200 L N 5.290 126.548 121.223 0.058 0.000 2.376 200 L HA 0.907 5.247 4.340 0.000 0.000 0.275 200 L C -1.166 175.752 176.870 0.081 0.000 0.987 200 L CA -0.178 54.707 54.840 0.074 0.000 0.828 200 L CB 1.380 43.496 42.059 0.095 0.000 1.249 200 L HN 0.624 nan 8.230 nan 0.000 0.409 201 L N 3.339 124.613 121.223 0.085 0.000 2.479 201 L HA 1.110 5.450 4.340 0.000 0.000 0.255 201 L C -0.332 176.608 176.870 0.117 0.000 1.026 201 L CA 0.225 55.118 54.840 0.090 0.000 0.842 201 L CB 1.379 43.474 42.059 0.060 0.000 1.444 201 L HN 0.512 nan 8.230 nan 0.000 0.409 202 A N 0.069 122.964 122.820 0.125 0.000 1.791 202 A HA 0.345 4.665 4.320 0.000 0.000 0.177 202 A C 1.595 179.226 177.584 0.079 0.000 1.851 202 A CA 0.809 52.949 52.037 0.172 0.000 1.130 202 A CB -0.667 18.497 19.000 0.273 0.000 0.958 202 A HN 0.738 nan 8.150 nan 0.000 0.637 203 S N 1.143 116.872 115.700 0.049 0.000 2.401 203 S HA -0.285 4.185 4.470 0.000 0.000 0.236 203 S C 2.258 176.786 174.600 -0.121 0.000 1.058 203 S CA 2.365 60.495 58.200 -0.116 0.000 1.151 203 S CB -0.859 62.309 63.200 -0.053 0.000 1.049 203 S HN 1.126 nan 8.310 nan 0.000 0.432 204 A N 1.459 124.246 122.820 -0.055 0.000 1.903 204 A HA -0.117 4.203 4.320 0.000 0.000 0.219 204 A C 2.350 179.896 177.584 -0.063 0.000 1.191 204 A CA 2.423 54.430 52.037 -0.051 0.000 0.638 204 A CB -1.242 17.745 19.000 -0.022 0.000 0.823 204 A HN 0.627 nan 8.150 nan 0.000 0.451 205 A N -1.173 121.617 122.820 -0.049 0.000 1.855 205 A HA 0.149 4.469 4.320 0.000 0.000 0.213 205 A C 2.205 179.723 177.584 -0.111 0.000 1.195 205 A CA 1.408 53.412 52.037 -0.054 0.000 0.610 205 A CB -0.960 18.038 19.000 -0.005 0.000 0.837 205 A HN 0.430 nan 8.150 nan 0.000 0.444 206 V N 0.366 120.193 119.914 -0.146 0.000 2.392 206 V HA -0.241 3.879 4.120 0.000 0.000 0.249 206 V C 1.979 177.917 176.094 -0.259 0.000 1.059 206 V CA 2.332 64.486 62.300 -0.244 0.000 1.051 206 V CB -0.622 31.042 31.823 -0.265 0.000 0.658 206 V HN 0.523 nan 8.190 nan 0.000 0.455 207 K N -0.184 120.063 120.400 -0.256 0.000 2.410 207 K HA 0.386 4.706 4.320 0.000 0.000 0.200 207 K C 0.587 177.105 176.600 -0.137 0.000 1.023 207 K CA 0.065 56.221 56.287 -0.218 0.000 1.149 207 K CB 0.471 32.817 32.500 -0.257 0.000 0.859 207 K HN 0.442 nan 8.250 nan 0.000 0.514 208 A N 1.447 124.199 122.820 -0.114 0.000 2.407 208 A HA 0.070 4.390 4.320 0.000 0.000 0.248 208 A C 0.750 178.296 177.584 -0.063 0.000 1.082 208 A CA -0.096 51.895 52.037 -0.077 0.000 0.785 208 A CB 0.444 19.406 19.000 -0.063 0.000 1.020 208 A HN 0.212 nan 8.150 nan 0.000 0.489 209 K N 0.200 120.572 120.400 -0.046 0.000 2.097 209 K HA -0.073 4.247 4.320 0.000 0.000 0.205 209 K C -0.137 176.450 176.600 -0.022 0.000 1.050 209 K CA 1.330 57.597 56.287 -0.035 0.000 0.938 209 K CB 0.187 32.671 32.500 -0.026 0.000 0.718 209 K HN 0.697 nan 8.250 nan 0.000 0.442 210 D N -0.153 120.238 120.400 -0.014 0.000 2.441 210 D HA 0.169 4.809 4.640 0.000 0.000 0.287 210 D C -2.242 174.067 176.300 0.015 0.000 1.198 210 D CA -2.442 51.566 54.000 0.013 0.000 0.894 210 D CB 1.209 42.026 40.800 0.027 0.000 1.070 210 D HN -0.217 nan 8.370 nan 0.000 0.499 211 P HA -0.242 nan 4.420 nan 0.000 0.217 211 P C 1.236 178.554 177.300 0.030 0.000 1.162 211 P CA 1.228 64.328 63.100 0.001 0.000 0.901 211 P CB -0.014 31.681 31.700 -0.008 0.000 0.793 212 Y N 0.403 120.689 120.300 -0.024 0.000 2.097 212 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 212 Y C 2.381 178.274 175.900 -0.011 0.000 1.152 212 Y CA 1.967 60.059 58.100 -0.013 0.000 1.136 212 Y CB -1.184 37.269 38.460 -0.011 0.000 0.975 212 Y HN -0.112 nan 8.280 nan 0.000 0.498 213 A N 0.109 122.882 122.820 -0.079 0.000 1.902 213 A HA -0.227 4.093 4.320 0.000 0.000 0.217 213 A C 2.195 179.678 177.584 -0.167 0.000 1.181 213 A CA 2.128 54.071 52.037 -0.157 0.000 0.623 213 A CB -0.770 18.227 19.000 -0.004 0.000 0.818 213 A HN 0.433 nan 8.150 nan 0.000 0.443 214 K N 0.233 120.573 120.400 -0.101 0.000 2.026 214 K HA -0.014 4.306 4.320 0.000 0.000 0.208 214 K C 1.589 178.128 176.600 -0.102 0.000 1.048 214 K CA 1.662 57.900 56.287 -0.083 0.000 0.929 214 K CB -0.590 31.876 32.500 -0.057 0.000 0.713 214 K HN 0.511 nan 8.250 nan 0.000 0.439 215 I N -0.132 120.366 120.570 -0.120 0.000 2.361 215 I HA -0.238 3.932 4.170 0.000 0.000 0.251 215 I C 1.968 177.993 176.117 -0.153 0.000 1.133 215 I CA 0.692 61.927 61.300 -0.108 0.000 1.413 215 I CB -0.122 37.833 38.000 -0.076 0.000 1.073 215 I HN -0.061 nan 8.210 nan 0.000 0.424 216 V N 0.699 120.451 119.914 -0.271 0.000 2.358 216 V HA -0.287 3.833 4.120 0.000 0.000 0.246 216 V C 2.515 178.519 176.094 -0.149 0.000 1.047 216 V CA 2.049 64.189 62.300 -0.265 0.000 1.035 216 V CB -0.580 30.988 31.823 -0.424 0.000 0.658 216 V HN 0.500 nan 8.190 nan 0.000 0.452 217 E N 0.126 120.249 120.200 -0.129 0.000 2.058 217 E HA -0.236 4.115 4.350 0.000 0.000 0.194 217 E C 2.216 178.783 176.600 -0.056 0.000 0.997 217 E CA 1.640 57.994 56.400 -0.077 0.000 0.801 217 E CB -0.136 29.526 29.700 -0.062 0.000 0.746 217 E HN 0.575 nan 8.360 nan 0.000 0.450 218 L N 0.151 121.341 121.223 -0.055 0.000 2.093 218 L HA -0.099 4.241 4.340 0.000 0.000 0.208 218 L C 2.575 179.428 176.870 -0.030 0.000 1.085 218 L CA 1.074 55.894 54.840 -0.033 0.000 0.755 218 L CB -0.281 41.763 42.059 -0.026 0.000 0.904 218 L HN 0.177 nan 8.230 nan 0.000 0.435 219 A N -0.632 122.162 122.820 -0.043 0.000 2.123 219 A HA -0.116 4.205 4.320 0.000 0.000 0.214 219 A C 2.294 179.860 177.584 -0.031 0.000 1.152 219 A CA 0.703 52.719 52.037 -0.034 0.000 0.728 219 A CB -0.229 18.747 19.000 -0.041 0.000 0.814 219 A HN 0.239 nan 8.150 nan 0.000 0.464 220 K N 0.184 120.561 120.400 -0.039 0.000 2.074 220 K HA -0.156 4.164 4.320 0.000 0.000 0.209 220 K C -1.073 175.516 176.600 -0.017 0.000 1.048 220 K CA 1.929 58.198 56.287 -0.030 0.000 0.926 220 K CB -0.753 31.726 32.500 -0.035 0.000 0.713 220 K HN 0.313 nan 8.250 nan 0.000 0.444 221 P HA -0.151 nan 4.420 nan 0.000 0.221 221 P C 0.812 178.110 177.300 -0.003 0.000 1.145 221 P CA 0.939 64.035 63.100 -0.006 0.000 0.795 221 P CB 0.079 31.776 31.700 -0.003 0.000 0.775 222 L N -0.836 120.384 121.223 -0.005 0.000 2.217 222 L HA -0.063 4.277 4.340 0.000 0.000 0.211 222 L C 2.136 179.005 176.870 -0.001 0.000 1.107 222 L CA 2.035 56.874 54.840 -0.002 0.000 0.783 222 L CB -1.269 40.788 42.059 -0.003 0.000 0.919 222 L HN 0.178 nan 8.230 nan 0.000 0.442 223 S N -1.386 114.311 115.700 -0.004 0.000 2.496 223 S HA -0.053 4.418 4.470 0.000 0.000 0.224 223 S C 1.460 176.060 174.600 -0.001 0.000 0.996 223 S CA 0.168 58.367 58.200 -0.002 0.000 0.927 223 S CB 0.039 63.237 63.200 -0.004 0.000 0.774 223 S HN 0.466 nan 8.310 nan 0.000 0.524 224 E N 0.510 120.709 120.200 -0.001 0.000 2.340 224 E HA 0.252 4.602 4.350 0.000 0.000 0.194 224 E C 0.447 177.048 176.600 0.002 0.000 0.996 224 E CA 0.062 56.462 56.400 -0.000 0.000 0.869 224 E CB 0.184 29.883 29.700 -0.002 0.000 0.835 224 E HN 0.483 nan 8.360 nan 0.000 0.493 225 L N 1.042 122.267 121.223 0.003 0.000 2.475 225 L HA 0.557 4.897 4.340 0.000 0.000 0.253 225 L C -0.292 176.582 176.870 0.006 0.000 1.137 225 L CA -0.095 54.748 54.840 0.005 0.000 1.058 225 L CB -0.159 41.904 42.059 0.006 0.000 1.382 225 L HN -0.029 nan 8.230 nan 0.000 0.416 226 R N 0.000 120.503 120.500 0.005 0.000 2.786 226 R HA 0.000 4.340 4.340 0.000 0.000 0.208 226 R CA 0.000 nan 56.100 nan 0.000 0.921 226 R CB 0.000 nan 30.300 nan 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535