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_B 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.024 0.000 1.302 2 R N 1.333 121.837 120.500 0.007 0.000 2.298 2 R HA 0.414 4.754 4.340 0.000 0.000 0.310 2 R C 0.361 176.669 176.300 0.014 0.000 1.068 2 R CA -0.500 55.604 56.100 0.007 0.000 0.957 2 R CB 0.567 30.869 30.300 0.003 0.000 1.003 2 R HN 0.629 nan 8.270 nan 0.000 0.454 3 L N 4.311 125.543 121.223 0.015 0.000 2.434 3 L HA -0.288 4.052 4.340 0.000 0.000 0.248 3 L C -1.366 175.516 176.870 0.021 0.000 1.165 3 L CA 2.203 57.054 54.840 0.019 0.000 0.801 3 L CB -1.686 40.382 42.059 0.015 0.000 1.016 3 L HN 0.635 nan 8.230 nan 0.000 0.412 4 P HA 0.407 nan 4.420 nan 0.000 0.292 4 P C -0.780 176.525 177.300 0.008 0.000 1.287 4 P CA 0.075 63.183 63.100 0.013 0.000 0.800 4 P CB 1.144 32.849 31.700 0.008 0.000 0.945 5 I N 3.293 123.870 120.570 0.012 0.000 2.730 5 I HA 0.524 4.694 4.170 0.000 0.000 0.298 5 I C -1.632 174.483 176.117 -0.004 0.000 1.089 5 I CA -1.412 59.888 61.300 -0.000 0.000 1.041 5 I CB 2.043 40.050 38.000 0.012 0.000 1.235 5 I HN 0.132 nan 8.210 nan 0.000 0.423 6 L N 8.313 129.522 121.223 -0.024 0.000 2.342 6 L HA 0.598 4.938 4.340 0.000 0.000 0.276 6 L C -1.460 175.384 176.870 -0.042 0.000 0.997 6 L CA -0.097 54.732 54.840 -0.018 0.000 0.838 6 L CB 1.263 43.313 42.059 -0.016 0.000 1.224 6 L HN 0.403 nan 8.230 nan 0.000 0.416 7 I N 6.274 126.829 120.570 -0.025 0.000 2.339 7 I HA 0.359 4.529 4.170 0.000 0.000 0.290 7 I C -0.493 175.631 176.117 0.012 0.000 0.994 7 I CA -0.620 60.649 61.300 -0.051 0.000 1.191 7 I CB 1.392 39.376 38.000 -0.026 0.000 1.343 7 I HN 0.400 nan 8.210 nan 0.000 0.458 8 I N 5.423 126.007 120.570 0.024 0.000 2.297 8 I HA 0.176 4.346 4.170 0.000 0.000 0.291 8 I C 0.063 176.276 176.117 0.160 0.000 1.033 8 I CA -0.275 61.109 61.300 0.139 0.000 1.253 8 I CB 0.482 38.642 38.000 0.265 0.000 1.396 8 I HN 0.544 nan 8.210 nan 0.000 0.476 9 N N 6.192 125.000 118.700 0.179 0.000 2.420 9 N HA 0.180 4.920 4.740 0.000 0.000 0.249 9 N C 0.370 176.086 175.510 0.344 0.000 1.033 9 N CA -0.293 52.846 53.050 0.148 0.000 0.944 9 N CB 0.546 39.089 38.487 0.092 0.000 1.113 9 N HN 0.204 nan 8.380 nan 0.000 0.502 10 F N 3.141 123.110 119.950 0.032 0.000 2.604 10 F HA 0.104 4.631 4.527 -0.000 0.000 0.298 10 F C 1.505 177.343 175.800 0.063 0.000 1.131 10 F CA 0.026 58.074 58.000 0.081 0.000 1.457 10 F CB -0.772 38.254 39.000 0.043 0.000 1.095 10 F HN 0.480 nan 8.300 nan 0.000 0.574 11 K N -0.402 120.056 120.400 0.097 0.000 2.086 11 K HA -0.291 4.029 4.320 0.000 0.000 0.169 11 K C 0.855 177.371 176.600 -0.140 0.000 1.526 11 K CA 1.172 57.364 56.287 -0.158 0.000 0.602 11 K CB -1.405 30.865 32.500 -0.384 0.000 0.605 11 K HN 0.141 nan 8.250 nan 0.000 0.921 12 A N 0.324 122.978 122.820 -0.276 0.000 2.545 12 A HA 0.267 4.587 4.320 0.000 0.000 0.277 12 A C -0.478 177.048 177.584 -0.096 0.000 1.301 12 A CA -0.192 51.752 52.037 -0.155 0.000 0.935 12 A CB -0.192 18.712 19.000 -0.159 0.000 1.093 12 A HN 0.391 nan 8.150 nan 0.000 0.519 13 Y N -0.533 119.770 120.300 0.004 0.000 2.717 13 Y HA 0.137 4.687 4.550 0.000 0.000 0.330 13 Y C 1.866 177.757 175.900 -0.015 0.000 1.217 13 Y CA 0.436 58.529 58.100 -0.010 0.000 1.506 13 Y CB 0.826 39.271 38.460 -0.025 0.000 1.268 13 Y HN 0.291 nan 8.280 nan 0.000 0.561 14 G N 2.395 111.293 108.800 0.164 0.000 2.432 14 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 14 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 14 G C 1.164 176.091 174.900 0.045 0.000 1.135 14 G CA 0.580 45.728 45.100 0.079 0.000 0.767 14 G HN 0.684 nan 8.290 nan 0.000 0.550 15 E N 0.375 120.594 120.200 0.030 0.000 2.333 15 E HA 0.116 4.466 4.350 0.000 0.000 0.198 15 E C 2.092 178.643 176.600 -0.083 0.000 1.007 15 E CA 0.962 57.334 56.400 -0.047 0.000 0.845 15 E CB -0.040 29.592 29.700 -0.115 0.000 0.766 15 E HN 0.425 nan 8.360 nan 0.000 0.507 16 A N -0.368 122.422 122.820 -0.050 0.000 2.538 16 A HA 0.647 4.967 4.320 0.000 0.000 0.269 16 A C 0.659 178.254 177.584 0.019 0.000 1.231 16 A CA 0.095 52.051 52.037 -0.134 0.000 0.948 16 A CB 0.292 19.108 19.000 -0.307 0.000 1.110 16 A HN 0.179 nan 8.150 nan 0.000 0.529 17 A N -1.195 121.650 122.820 0.043 0.000 2.252 17 A HA 0.730 5.050 4.320 0.000 0.000 0.305 17 A C 1.316 178.930 177.584 0.051 0.000 1.097 17 A CA 0.281 52.358 52.037 0.066 0.000 0.849 17 A CB -0.334 18.699 19.000 0.055 0.000 1.142 17 A HN 1.995 nan 8.150 nan 0.000 0.499 18 G N 0.386 109.220 108.800 0.055 0.000 2.596 18 G HA2 -0.325 3.635 3.960 0.000 0.000 0.295 18 G HA3 -0.325 3.635 3.960 0.000 0.000 0.295 18 G C 0.793 175.722 174.900 0.049 0.000 1.240 18 G CA 0.977 46.104 45.100 0.045 0.000 0.985 18 G HN 0.874 nan 8.290 nan 0.000 0.555 19 K N 0.224 120.645 120.400 0.034 0.000 2.211 19 K HA 0.047 4.367 4.320 0.000 0.000 0.204 19 K C 2.657 179.275 176.600 0.030 0.000 1.047 19 K CA 1.711 58.018 56.287 0.032 0.000 0.935 19 K CB -0.311 32.201 32.500 0.020 0.000 0.728 19 K HN 0.457 nan 8.250 nan 0.000 0.452 20 R N -0.333 120.177 120.500 0.016 0.000 2.127 20 R HA -0.093 4.247 4.340 0.000 0.000 0.238 20 R C 2.084 178.379 176.300 -0.007 0.000 1.134 20 R CA 1.232 57.325 56.100 -0.012 0.000 0.975 20 R CB -0.309 29.970 30.300 -0.036 0.000 0.865 20 R HN 0.232 nan 8.270 nan 0.000 0.447 21 A N 0.162 123.023 122.820 0.068 0.000 1.883 21 A HA -0.141 4.179 4.320 0.000 0.000 0.217 21 A C 2.250 179.979 177.584 0.242 0.000 1.186 21 A CA 1.604 53.771 52.037 0.218 0.000 0.624 21 A CB -0.556 18.606 19.000 0.269 0.000 0.822 21 A HN 0.147 nan 8.150 nan 0.000 0.444 22 V N 0.021 120.019 119.914 0.139 0.000 2.358 22 V HA -0.260 3.860 4.120 0.000 0.000 0.246 22 V C 2.394 178.539 176.094 0.085 0.000 1.047 22 V CA 2.245 64.611 62.300 0.110 0.000 1.035 22 V CB -0.892 30.972 31.823 0.069 0.000 0.658 22 V HN 0.633 nan 8.190 nan 0.000 0.452 23 E N -0.165 120.063 120.200 0.047 0.000 2.051 23 E HA -0.258 4.092 4.350 0.000 0.000 0.192 23 E C 2.144 178.756 176.600 0.020 0.000 0.991 23 E CA 1.458 57.871 56.400 0.021 0.000 0.799 23 E CB -0.251 29.445 29.700 -0.006 0.000 0.748 23 E HN 0.386 nan 8.360 nan 0.000 0.449 24 L N 0.924 122.136 121.223 -0.019 0.000 2.046 24 L HA -0.115 4.225 4.340 0.000 0.000 0.208 24 L C 2.188 179.132 176.870 0.122 0.000 1.077 24 L CA 1.984 56.783 54.840 -0.069 0.000 0.747 24 L CB -0.698 41.093 42.059 -0.448 0.000 0.896 24 L HN 0.049 nan 8.230 nan 0.000 0.432 25 A N -0.761 122.222 122.820 0.271 0.000 1.902 25 A HA -0.245 4.075 4.320 0.000 0.000 0.217 25 A C 2.352 180.023 177.584 0.144 0.000 1.181 25 A CA 1.973 54.177 52.037 0.277 0.000 0.623 25 A CB -0.511 18.624 19.000 0.225 0.000 0.818 25 A HN 0.494 nan 8.150 nan 0.000 0.443 26 K N -0.460 120.003 120.400 0.105 0.000 2.097 26 K HA -0.036 4.284 4.320 0.000 0.000 0.206 26 K C 2.261 178.911 176.600 0.084 0.000 1.049 26 K CA 1.020 57.350 56.287 0.072 0.000 0.933 26 K CB -0.280 32.247 32.500 0.045 0.000 0.717 26 K HN 0.455 nan 8.250 nan 0.000 0.442 27 A N 1.356 124.235 122.820 0.099 0.000 1.930 27 A HA -0.079 4.241 4.320 0.000 0.000 0.217 27 A C 2.325 180.025 177.584 0.193 0.000 1.175 27 A CA 1.696 53.830 52.037 0.162 0.000 0.627 27 A CB -0.544 18.541 19.000 0.141 0.000 0.815 27 A HN 0.322 nan 8.150 nan 0.000 0.443 28 A N -0.295 122.606 122.820 0.134 0.000 1.898 28 A HA -0.164 4.156 4.320 0.000 0.000 0.216 28 A C 2.016 179.656 177.584 0.093 0.000 1.181 28 A CA 1.760 53.861 52.037 0.106 0.000 0.620 28 A CB -0.500 18.571 19.000 0.118 0.000 0.819 28 A HN 0.668 nan 8.150 nan 0.000 0.442 29 E N -0.250 120.005 120.200 0.091 0.000 2.051 29 E HA -0.213 4.137 4.350 0.000 0.000 0.192 29 E C 2.266 178.919 176.600 0.088 0.000 0.991 29 E CA 1.088 57.529 56.400 0.068 0.000 0.799 29 E CB -0.109 29.624 29.700 0.054 0.000 0.748 29 E HN 0.587 nan 8.360 nan 0.000 0.449 30 R N 0.080 120.656 120.500 0.126 0.000 2.083 30 R HA -0.160 4.180 4.340 0.000 0.000 0.237 30 R C 2.479 178.937 176.300 0.265 0.000 1.137 30 R CA 1.332 57.531 56.100 0.164 0.000 0.951 30 R CB -0.442 29.934 30.300 0.126 0.000 0.851 30 R HN 0.199 nan 8.270 nan 0.000 0.434 31 A N 1.213 124.211 122.820 0.296 0.000 1.908 31 A HA -0.178 4.142 4.320 0.000 0.000 0.218 31 A C 2.389 180.007 177.584 0.057 0.000 1.181 31 A CA 1.870 53.972 52.037 0.109 0.000 0.627 31 A CB -0.757 18.203 19.000 -0.066 0.000 0.818 31 A HN 0.442 nan 8.150 nan 0.000 0.445 32 A N -0.331 122.521 122.820 0.052 0.000 1.877 32 A HA -0.185 4.135 4.320 0.000 0.000 0.216 32 A C 2.271 179.875 177.584 0.033 0.000 1.186 32 A CA 1.635 53.688 52.037 0.027 0.000 0.620 32 A CB -0.467 18.544 19.000 0.018 0.000 0.822 32 A HN 0.565 nan 8.150 nan 0.000 0.443 33 R N -1.000 119.530 120.500 0.049 0.000 2.092 33 R HA -0.094 4.246 4.340 0.000 0.000 0.231 33 R C 2.151 178.479 176.300 0.047 0.000 1.119 33 R CA 1.377 57.502 56.100 0.042 0.000 0.970 33 R CB -0.254 30.070 30.300 0.041 0.000 0.864 33 R HN 0.508 nan 8.270 nan 0.000 0.440 34 E N 0.687 120.932 120.200 0.075 0.000 2.118 34 E HA -0.118 4.232 4.350 0.000 0.000 0.195 34 E C 1.527 178.152 176.600 0.042 0.000 0.992 34 E CA 1.124 57.571 56.400 0.078 0.000 0.804 34 E CB 0.095 29.879 29.700 0.141 0.000 0.741 34 E HN 0.256 nan 8.360 nan 0.000 0.458 35 L N -1.841 119.398 121.223 0.026 0.000 2.616 35 L HA 0.295 4.635 4.340 0.000 0.000 0.229 35 L C 1.136 178.010 176.870 0.007 0.000 1.110 35 L CA 0.196 55.041 54.840 0.008 0.000 0.884 35 L CB 0.245 42.299 42.059 -0.010 0.000 1.115 35 L HN 0.252 nan 8.230 nan 0.000 0.481 36 G N 1.323 110.129 108.800 0.011 0.000 2.273 36 G HA2 -0.228 3.732 3.960 0.000 0.000 0.280 36 G HA3 -0.228 3.732 3.960 0.000 0.000 0.280 36 G C -0.149 174.753 174.900 0.003 0.000 1.047 36 G CA 0.233 45.338 45.100 0.008 0.000 0.869 36 G HN 0.135 nan 8.290 nan 0.000 0.502 37 V N -0.093 119.822 119.914 0.000 0.000 2.715 37 V HA 0.514 4.634 4.120 0.000 0.000 0.310 37 V C 0.347 176.436 176.094 -0.009 0.000 1.054 37 V CA -1.094 61.203 62.300 -0.005 0.000 0.928 37 V CB 2.004 33.820 31.823 -0.011 0.000 1.007 37 V HN 0.370 nan 8.190 nan 0.000 0.437 38 N N 4.037 122.729 118.700 -0.013 0.000 2.448 38 N HA 0.280 5.020 4.740 0.000 0.000 0.250 38 N C -0.769 174.717 175.510 -0.041 0.000 1.136 38 N CA 0.125 53.160 53.050 -0.024 0.000 0.953 38 N CB -0.106 38.368 38.487 -0.021 0.000 1.251 38 N HN 0.565 nan 8.380 nan 0.000 0.502 39 I N 3.126 123.669 120.570 -0.044 0.000 2.321 39 I HA 0.270 4.440 4.170 0.000 0.000 0.291 39 I C -0.220 175.837 176.117 -0.100 0.000 0.998 39 I CA -0.963 60.304 61.300 -0.054 0.000 1.227 39 I CB 1.416 39.403 38.000 -0.022 0.000 1.368 39 I HN 0.056 nan 8.210 nan 0.000 0.466 40 V N 7.181 126.992 119.914 -0.170 0.000 2.667 40 V HA 0.463 4.583 4.120 0.000 0.000 0.308 40 V C -0.163 175.777 176.094 -0.258 0.000 1.048 40 V CA -0.731 61.380 62.300 -0.316 0.000 0.928 40 V CB 2.654 34.083 31.823 -0.656 0.000 1.004 40 V HN 0.402 nan 8.190 nan 0.000 0.444 41 V N 2.790 122.533 119.914 -0.284 0.000 2.604 41 V HA 0.828 4.948 4.120 0.000 0.000 0.305 41 V C -0.030 175.815 176.094 -0.415 0.000 1.043 41 V CA -0.293 61.828 62.300 -0.298 0.000 0.888 41 V CB 1.962 33.667 31.823 -0.197 0.000 0.995 41 V HN 1.017 nan 8.190 nan 0.000 0.429 42 A N 8.125 130.615 122.820 -0.550 0.000 2.709 42 A HA 0.747 5.067 4.320 0.000 0.000 0.332 42 A C -2.691 174.505 177.584 -0.647 0.000 1.241 42 A CA -1.446 50.349 52.037 -0.403 0.000 0.782 42 A CB 0.687 19.597 19.000 -0.150 0.000 1.109 42 A HN 0.565 nan 8.150 nan 0.000 0.472 43 P HA 0.153 nan 4.420 nan 0.000 0.276 43 P C -0.291 176.936 177.300 -0.121 0.000 1.261 43 P CA -0.388 62.449 63.100 -0.437 0.000 0.800 43 P CB 0.733 32.294 31.700 -0.231 0.000 1.066 44 N N -0.566 118.142 118.700 0.013 0.000 2.415 44 N HA -0.077 4.663 4.740 0.000 0.000 0.248 44 N C 1.086 176.591 175.510 -0.008 0.000 1.271 44 N CA 0.252 53.263 53.050 -0.065 0.000 0.913 44 N CB -0.609 37.864 38.487 -0.022 0.000 1.129 44 N HN 0.412 nan 8.380 nan 0.000 0.444 45 H N 0.047 119.114 119.070 -0.006 0.000 2.357 45 H HA -0.150 4.406 4.556 -0.000 0.000 0.296 45 H C 1.388 176.719 175.328 0.004 0.000 1.108 45 H CA 1.777 57.822 56.048 -0.005 0.000 1.273 45 H CB -0.085 29.672 29.762 -0.008 0.000 1.367 45 H HN 0.408 nan 8.280 nan 0.000 0.498 46 L N 0.481 121.786 121.223 0.136 0.000 2.191 46 L HA -0.151 4.189 4.340 0.000 0.000 0.212 46 L C 1.554 178.466 176.870 0.070 0.000 1.103 46 L CA 0.928 55.819 54.840 0.084 0.000 0.769 46 L CB -0.113 41.983 42.059 0.063 0.000 0.908 46 L HN 0.367 nan 8.230 nan 0.000 0.438 47 E N -0.408 119.837 120.200 0.075 0.000 2.498 47 E HA 0.046 4.396 4.350 0.000 0.000 0.203 47 E C 1.901 178.534 176.600 0.055 0.000 1.013 47 E CA -0.017 56.425 56.400 0.070 0.000 0.927 47 E CB 0.323 30.081 29.700 0.097 0.000 1.012 47 E HN 0.359 nan 8.360 nan 0.000 0.482 48 L N 1.146 122.402 121.223 0.054 0.000 1.990 48 L HA -0.148 4.192 4.340 0.000 0.000 0.213 48 L C 2.167 179.055 176.870 0.030 0.000 1.072 48 L CA 2.342 57.205 54.840 0.037 0.000 0.755 48 L CB -0.640 41.456 42.059 0.062 0.000 0.889 48 L HN 0.210 nan 8.230 nan 0.000 0.432 49 G N -0.475 108.344 108.800 0.033 0.000 2.446 49 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 49 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 49 G C 1.530 176.446 174.900 0.027 0.000 1.168 49 G CA 0.982 46.098 45.100 0.026 0.000 0.771 49 G HN 0.379 nan 8.290 nan 0.000 0.551 50 L N 0.785 122.028 121.223 0.033 0.000 1.989 50 L HA -0.073 4.267 4.340 0.000 0.000 0.211 50 L C 2.955 179.848 176.870 0.038 0.000 1.071 50 L CA 1.660 56.521 54.840 0.035 0.000 0.749 50 L CB -0.663 41.421 42.059 0.042 0.000 0.890 50 L HN 0.096 nan 8.230 nan 0.000 0.431 51 V N -1.030 118.909 119.914 0.042 0.000 2.343 51 V HA -0.251 3.869 4.120 0.000 0.000 0.247 51 V C 2.581 178.690 176.094 0.026 0.000 1.051 51 V CA 1.780 64.105 62.300 0.043 0.000 1.036 51 V CB -0.625 31.221 31.823 0.037 0.000 0.654 51 V HN 0.507 nan 8.190 nan 0.000 0.451 52 S N -0.573 115.138 115.700 0.019 0.000 2.383 52 S HA -0.264 4.206 4.470 0.000 0.000 0.229 52 S C 1.791 176.403 174.600 0.020 0.000 1.030 52 S CA 1.429 59.639 58.200 0.017 0.000 1.002 52 S CB -0.287 62.925 63.200 0.020 0.000 0.829 52 S HN 0.685 nan 8.310 nan 0.000 0.467 53 Q N -0.055 119.757 119.800 0.021 0.000 2.320 53 Q HA 0.246 4.586 4.340 0.000 0.000 0.201 53 Q C 1.046 177.059 176.000 0.021 0.000 0.910 53 Q CA 0.119 55.934 55.803 0.020 0.000 0.946 53 Q CB 0.349 29.099 28.738 0.019 0.000 1.062 53 Q HN 0.325 nan 8.270 nan 0.000 0.503 54 S N -0.654 115.061 115.700 0.025 0.000 2.559 54 S HA 0.118 4.588 4.470 0.000 0.000 0.226 54 S C 0.313 174.930 174.600 0.028 0.000 1.030 54 S CA -0.234 57.983 58.200 0.028 0.000 0.956 54 S CB 0.933 64.154 63.200 0.036 0.000 0.900 54 S HN 0.256 nan 8.310 nan 0.000 0.510 55 V N -1.352 118.578 119.914 0.026 0.000 3.160 55 V HA 0.647 4.767 4.120 0.000 0.000 0.310 55 V C -0.981 175.124 176.094 0.017 0.000 1.181 55 V CA -0.856 61.459 62.300 0.024 0.000 1.047 55 V CB 1.770 33.612 31.823 0.031 0.000 1.068 55 V HN -0.097 nan 8.190 nan 0.000 0.441 56 D N 0.446 120.856 120.400 0.015 0.000 2.433 56 D HA 0.274 4.914 4.640 0.000 0.000 0.211 56 D C 0.830 177.134 176.300 0.007 0.000 1.114 56 D CA 0.379 54.386 54.000 0.012 0.000 0.837 56 D CB 0.819 41.626 40.800 0.012 0.000 0.984 56 D HN 0.770 nan 8.370 nan 0.000 0.505 57 I N -0.836 119.735 120.570 0.002 0.000 2.945 57 I HA 0.337 4.507 4.170 0.000 0.000 0.292 57 I C -2.379 173.723 176.117 -0.025 0.000 1.093 57 I CA -1.966 59.325 61.300 -0.014 0.000 1.336 57 I CB -0.279 37.709 38.000 -0.020 0.000 1.435 57 I HN -0.384 nan 8.210 nan 0.000 0.593 58 P HA 0.174 nan 4.420 nan 0.000 0.271 58 P C -0.966 176.282 177.300 -0.087 0.000 1.216 58 P CA -0.105 62.976 63.100 -0.031 0.000 0.771 58 P CB 0.894 32.572 31.700 -0.037 0.000 0.864 59 V N 5.079 125.003 119.914 0.016 0.000 2.378 59 V HA 0.283 4.403 4.120 0.000 0.000 0.288 59 V C -0.532 175.675 176.094 0.188 0.000 1.016 59 V CA -0.548 61.751 62.300 -0.001 0.000 0.840 59 V CB 0.403 32.221 31.823 -0.008 0.000 0.994 59 V HN 0.388 nan 8.190 nan 0.000 0.431 60 Y N 2.289 122.540 120.300 -0.081 0.000 2.387 60 Y HA 0.745 5.295 4.550 0.000 0.000 0.330 60 Y C 0.627 176.494 175.900 -0.056 0.000 1.133 60 Y CA -1.659 56.409 58.100 -0.054 0.000 1.152 60 Y CB 1.694 40.128 38.460 -0.043 0.000 1.215 60 Y HN 0.679 nan 8.280 nan 0.000 0.466 61 A N 2.201 125.103 122.820 0.136 0.000 2.340 61 A HA 0.245 4.565 4.320 0.000 0.000 0.268 61 A C 0.865 178.512 177.584 0.105 0.000 1.100 61 A CA -0.418 51.689 52.037 0.117 0.000 0.803 61 A CB 0.405 19.471 19.000 0.109 0.000 1.043 61 A HN 0.928 nan 8.150 nan 0.000 0.488 62 Q N 0.372 120.209 119.800 0.062 0.000 2.369 62 Q HA 0.185 4.525 4.340 0.000 0.000 0.206 62 Q C 0.838 176.869 176.000 0.052 0.000 0.963 62 Q CA 0.955 56.743 55.803 -0.025 0.000 0.894 62 Q CB 0.142 28.744 28.738 -0.227 0.000 0.965 62 Q HN 0.979 nan 8.270 nan 0.000 0.475 63 G N -1.140 107.780 108.800 0.199 0.000 2.349 63 G HA2 0.582 4.542 3.960 0.000 0.000 0.294 63 G HA3 0.582 4.542 3.960 0.000 0.000 0.294 63 G C -2.092 172.909 174.900 0.169 0.000 1.380 63 G CA -0.243 44.961 45.100 0.173 0.000 0.811 63 G HN 0.128 nan 8.290 nan 0.000 0.519 64 A N -0.749 122.114 122.820 0.071 0.000 2.612 64 A HA 0.788 5.108 4.320 0.000 0.000 0.293 64 A C -0.703 176.882 177.584 0.001 0.000 1.075 64 A CA 0.468 52.504 52.037 -0.001 0.000 0.680 64 A CB 1.844 20.828 19.000 -0.027 0.000 1.279 64 A HN 1.355 nan 8.150 nan 0.000 0.411 65 D N -0.596 119.793 120.400 -0.019 0.000 2.516 65 D HA 0.327 4.967 4.640 0.000 0.000 0.241 65 D C -0.458 175.779 176.300 -0.104 0.000 1.246 65 D CA 0.176 54.163 54.000 -0.022 0.000 0.808 65 D CB 0.382 41.213 40.800 0.051 0.000 1.147 65 D HN 0.396 nan 8.370 nan 0.000 0.527 66 V N 0.697 120.530 119.914 -0.135 0.000 2.888 66 V HA 0.215 4.335 4.120 0.000 0.000 0.309 66 V C 0.621 176.613 176.094 -0.169 0.000 1.114 66 V CA -0.617 61.538 62.300 -0.242 0.000 0.940 66 V CB 2.776 34.341 31.823 -0.429 0.000 1.021 66 V HN -0.121 nan 8.190 nan 0.000 0.426 67 E N 2.044 122.145 120.200 -0.164 0.000 2.028 67 E HA 0.159 4.509 4.350 0.000 0.000 0.190 67 E C 0.577 177.136 176.600 -0.068 0.000 0.984 67 E CA 1.306 57.647 56.400 -0.098 0.000 0.800 67 E CB 0.211 29.863 29.700 -0.080 0.000 0.758 67 E HN 0.775 nan 8.360 nan 0.000 0.448 68 A N 0.593 123.378 122.820 -0.058 0.000 2.350 68 A HA 0.632 4.952 4.320 0.000 0.000 0.318 68 A C 0.195 177.822 177.584 0.072 0.000 1.132 68 A CA -0.225 51.815 52.037 0.005 0.000 0.811 68 A CB 1.215 20.228 19.000 0.022 0.000 1.313 68 A HN 0.176 nan 8.150 nan 0.000 0.454 69 G N -1.224 107.621 108.800 0.076 0.000 2.636 69 G HA2 0.584 4.544 3.960 0.000 0.000 0.246 69 G HA3 0.584 4.544 3.960 0.000 0.000 0.246 69 G C 0.471 175.453 174.900 0.136 0.000 1.216 69 G CA 0.621 45.786 45.100 0.107 0.000 0.854 69 G HN 2.101 nan 8.290 nan 0.000 0.572 70 G N -1.503 107.342 108.800 0.074 0.000 2.339 70 G HA2 0.513 4.473 3.960 0.000 0.000 0.275 70 G HA3 0.513 4.473 3.960 0.000 0.000 0.275 70 G C -0.240 174.490 174.900 -0.284 0.000 1.323 70 G CA -0.019 45.016 45.100 -0.108 0.000 0.927 70 G HN 1.696 nan 8.290 nan 0.000 0.486 71 A N 0.795 123.327 122.820 -0.481 0.000 2.981 71 A HA 0.567 4.887 4.320 0.000 0.000 0.280 71 A C -0.012 177.254 177.584 -0.530 0.000 1.743 71 A CA 0.040 51.851 52.037 -0.376 0.000 1.430 71 A CB -0.875 17.980 19.000 -0.242 0.000 1.085 71 A HN 0.720 nan 8.150 nan 0.000 0.597 72 H N 1.500 120.605 119.070 0.058 0.000 2.379 72 H HA 0.139 4.695 4.556 0.000 0.000 0.229 72 H C -0.285 175.188 175.328 0.241 0.000 1.423 72 H CA -0.408 55.730 56.048 0.150 0.000 1.375 72 H CB -0.099 29.699 29.762 0.061 0.000 1.592 72 H HN 0.419 nan 8.280 nan 0.000 0.507 73 T N 1.363 116.043 114.554 0.209 0.000 2.905 73 T HA 0.170 4.520 4.350 0.000 0.000 0.299 73 T C 1.228 175.915 174.700 -0.021 0.000 1.024 73 T CA 0.944 63.095 62.100 0.085 0.000 1.151 73 T CB 0.411 69.301 68.868 0.037 0.000 0.987 73 T HN 0.705 nan 8.240 nan 0.000 0.535 74 A N 2.297 125.068 122.820 -0.081 0.000 2.899 74 A HA -0.170 4.150 4.320 0.000 0.000 0.257 74 A C 0.449 177.818 177.584 -0.357 0.000 1.335 74 A CA 0.929 52.848 52.037 -0.197 0.000 0.924 74 A CB -2.271 16.596 19.000 -0.221 0.000 1.105 74 A HN 0.901 nan 8.150 nan 0.000 0.765 75 H N -1.595 117.478 119.070 0.004 0.000 2.651 75 H HA 0.623 5.179 4.556 0.000 0.000 0.353 75 H C -0.344 174.934 175.328 -0.082 0.000 1.178 75 H CA -0.219 55.812 56.048 -0.029 0.000 1.224 75 H CB 1.702 31.459 29.762 -0.008 0.000 1.702 75 H HN 0.223 nan 8.280 nan 0.000 0.550 76 V N 2.232 122.139 119.914 -0.010 0.000 2.378 76 V HA 0.159 4.279 4.120 0.000 0.000 0.288 76 V C 0.140 176.187 176.094 -0.078 0.000 1.016 76 V CA -0.602 61.615 62.300 -0.138 0.000 0.840 76 V CB 1.215 32.797 31.823 -0.401 0.000 0.994 76 V HN 0.821 nan 8.190 nan 0.000 0.431 77 S N 5.079 120.746 115.700 -0.054 0.000 2.565 77 S HA 0.595 5.065 4.470 0.000 0.000 0.290 77 S C 0.916 175.486 174.600 -0.049 0.000 1.150 77 S CA -0.767 57.400 58.200 -0.056 0.000 1.058 77 S CB 1.536 64.719 63.200 -0.028 0.000 1.032 77 S HN 0.471 nan 8.310 nan 0.000 0.510 78 L N 1.272 122.465 121.223 -0.050 0.000 2.042 78 L HA -0.136 4.204 4.340 0.000 0.000 0.210 78 L C 2.784 179.637 176.870 -0.028 0.000 1.076 78 L CA 1.698 56.514 54.840 -0.040 0.000 0.749 78 L CB -0.683 41.350 42.059 -0.043 0.000 0.893 78 L HN 0.800 nan 8.230 nan 0.000 0.432 79 E N 0.115 120.302 120.200 -0.021 0.000 2.085 79 E HA -0.223 4.127 4.350 0.000 0.000 0.194 79 E C 1.902 178.499 176.600 -0.006 0.000 0.994 79 E CA 1.433 57.828 56.400 -0.009 0.000 0.801 79 E CB -0.261 29.438 29.700 -0.001 0.000 0.743 79 E HN 0.590 nan 8.360 nan 0.000 0.453 80 N N 0.547 119.243 118.700 -0.006 0.000 2.166 80 N HA -0.121 4.619 4.740 0.000 0.000 0.186 80 N C 1.979 177.483 175.510 -0.010 0.000 1.019 80 N CA 0.592 53.639 53.050 -0.005 0.000 0.856 80 N CB -0.056 38.427 38.487 -0.006 0.000 0.993 80 N HN 0.097 nan 8.380 nan 0.000 0.426 81 I N 1.449 122.009 120.570 -0.018 0.000 2.179 81 I HA -0.291 3.879 4.170 0.000 0.000 0.242 81 I C 2.537 178.653 176.117 -0.002 0.000 1.088 81 I CA 1.186 62.479 61.300 -0.011 0.000 1.357 81 I CB -0.170 37.820 38.000 -0.017 0.000 1.051 81 I HN 0.136 nan 8.210 nan 0.000 0.409 82 K N 1.186 121.582 120.400 -0.006 0.000 2.057 82 K HA -0.207 4.113 4.320 0.000 0.000 0.207 82 K C 1.916 178.518 176.600 0.003 0.000 1.049 82 K CA 1.589 57.876 56.287 -0.002 0.000 0.931 82 K CB 0.004 32.501 32.500 -0.005 0.000 0.714 82 K HN 0.311 nan 8.250 nan 0.000 0.440 83 E N -0.190 120.011 120.200 0.002 0.000 2.204 83 E HA -0.139 4.211 4.350 0.000 0.000 0.194 83 E C 1.693 178.297 176.600 0.007 0.000 0.989 83 E CA 0.900 57.303 56.400 0.005 0.000 0.824 83 E CB -0.013 29.690 29.700 0.005 0.000 0.756 83 E HN 0.413 nan 8.360 nan 0.000 0.477 84 A N 0.084 122.909 122.820 0.008 0.000 2.167 84 A HA 0.178 4.498 4.320 0.000 0.000 0.214 84 A C 1.783 179.376 177.584 0.015 0.000 1.151 84 A CA 1.016 53.059 52.037 0.011 0.000 0.735 84 A CB -0.185 18.822 19.000 0.012 0.000 0.802 84 A HN 0.354 nan 8.150 nan 0.000 0.467 85 G N -2.404 106.406 108.800 0.015 0.000 2.168 85 G HA2 0.033 3.993 3.960 0.000 0.000 0.197 85 G HA3 0.033 3.993 3.960 0.000 0.000 0.197 85 G C 0.620 175.536 174.900 0.027 0.000 0.997 85 G CA 0.067 45.178 45.100 0.019 0.000 0.658 85 G HN 1.306 nan 8.290 nan 0.000 0.513 86 G N -0.174 108.643 108.800 0.029 0.000 2.503 86 G HA2 0.515 4.475 3.960 0.000 0.000 0.257 86 G HA3 0.515 4.475 3.960 0.000 0.000 0.257 86 G C 0.793 175.722 174.900 0.048 0.000 1.214 86 G CA 0.766 45.894 45.100 0.047 0.000 0.839 86 G HN 0.664 nan 8.290 nan 0.000 0.559 87 S N -0.265 115.494 115.700 0.099 0.000 2.559 87 S HA 0.455 4.925 4.470 0.000 0.000 0.226 87 S C 0.806 175.392 174.600 -0.023 0.000 1.000 87 S CA 0.247 58.497 58.200 0.083 0.000 0.948 87 S CB 0.636 63.930 63.200 0.158 0.000 0.870 87 S HN 1.183 nan 8.310 nan 0.000 0.497 88 G N 0.297 109.021 108.800 -0.128 0.000 2.495 88 G HA2 0.552 4.512 3.960 0.000 0.000 0.294 88 G HA3 0.552 4.512 3.960 0.000 0.000 0.294 88 G C -2.206 172.429 174.900 -0.442 0.000 1.397 88 G CA -0.416 44.305 45.100 -0.632 0.000 0.790 88 G HN 0.207 nan 8.290 nan 0.000 0.486 89 V N -0.241 119.389 119.914 -0.473 0.000 2.932 89 V HA 0.726 4.846 4.120 0.000 0.000 0.307 89 V C -1.194 174.832 176.094 -0.113 0.000 1.147 89 V CA -0.876 61.322 62.300 -0.171 0.000 0.951 89 V CB 1.820 33.591 31.823 -0.087 0.000 1.031 89 V HN 0.741 nan 8.190 nan 0.000 0.426 90 I N 6.346 126.927 120.570 0.018 0.000 2.392 90 I HA 0.533 4.703 4.170 0.000 0.000 0.295 90 I C -0.689 175.463 176.117 0.058 0.000 0.985 90 I CA -0.515 60.826 61.300 0.067 0.000 1.221 90 I CB 1.632 39.705 38.000 0.122 0.000 1.366 90 I HN 0.406 nan 8.210 nan 0.000 0.467 91 L N 5.298 126.553 121.223 0.053 0.000 2.388 91 L HA 0.441 4.781 4.340 0.000 0.000 0.264 91 L C 0.231 177.135 176.870 0.056 0.000 0.998 91 L CA -0.739 54.127 54.840 0.045 0.000 0.817 91 L CB 1.653 43.719 42.059 0.011 0.000 1.338 91 L HN 0.679 nan 8.230 nan 0.000 0.414 92 N N 0.710 119.445 118.700 0.059 0.000 2.747 92 N HA -0.254 4.486 4.740 0.000 0.000 0.249 92 N C -0.132 175.419 175.510 0.068 0.000 1.107 92 N CA 0.829 53.909 53.050 0.050 0.000 0.707 92 N CB -1.440 37.058 38.487 0.017 0.000 1.054 92 N HN 0.811 nan 8.380 nan 0.000 0.555 93 H N -0.562 118.516 119.070 0.014 0.000 2.852 93 H HA 0.239 4.795 4.556 0.000 0.000 0.362 93 H C 1.434 176.768 175.328 0.009 0.000 1.122 93 H CA 1.199 57.256 56.048 0.015 0.000 1.419 93 H CB 0.597 30.366 29.762 0.012 0.000 1.401 93 H HN 0.166 nan 8.280 nan 0.000 0.609 94 S N 2.208 117.708 115.700 -0.332 0.000 2.392 94 S HA -0.220 4.250 4.470 0.000 0.000 0.232 94 S C 1.516 176.169 174.600 0.089 0.000 1.041 94 S CA 1.913 60.042 58.200 -0.118 0.000 1.026 94 S CB -0.164 62.913 63.200 -0.205 0.000 0.845 94 S HN 0.744 nan 8.310 nan 0.000 0.465 95 E N 0.031 120.453 120.200 0.369 0.000 2.427 95 E HA 0.178 4.528 4.350 0.000 0.000 0.196 95 E C 0.564 177.235 176.600 0.120 0.000 1.028 95 E CA 0.548 57.082 56.400 0.223 0.000 0.864 95 E CB 0.185 29.997 29.700 0.187 0.000 0.813 95 E HN 0.380 nan 8.360 nan 0.000 0.514 96 A N 1.987 124.891 122.820 0.139 0.000 3.410 96 A HA 0.241 4.561 4.320 0.000 0.000 0.276 96 A C -2.623 175.005 177.584 0.074 0.000 0.995 96 A CA -1.136 50.950 52.037 0.081 0.000 0.934 96 A CB 0.094 19.134 19.000 0.066 0.000 1.191 96 A HN -0.071 nan 8.150 nan 0.000 0.511 97 P HA 0.277 nan 4.420 nan 0.000 0.268 97 P C -0.432 176.884 177.300 0.027 0.000 1.205 97 P CA 0.364 63.484 63.100 0.034 0.000 0.771 97 P CB 1.124 32.836 31.700 0.020 0.000 0.858 98 L N 2.287 123.521 121.223 0.018 0.000 2.330 98 L HA 0.427 4.767 4.340 0.000 0.000 0.271 98 L C 0.974 177.843 176.870 -0.000 0.000 1.013 98 L CA -1.254 53.592 54.840 0.010 0.000 0.816 98 L CB 1.494 43.557 42.059 0.006 0.000 1.287 98 L HN 0.270 nan 8.230 nan 0.000 0.435 99 K N 0.749 121.146 120.400 -0.005 0.000 2.382 99 K HA 0.010 4.330 4.320 0.000 0.000 0.275 99 K C 0.782 177.372 176.600 -0.017 0.000 1.009 99 K CA -0.334 55.947 56.287 -0.010 0.000 0.970 99 K CB 0.910 33.402 32.500 -0.013 0.000 0.934 99 K HN 0.347 nan 8.250 nan 0.000 0.479 100 L N 3.896 125.107 121.223 -0.019 0.000 2.012 100 L HA -0.262 4.078 4.340 0.000 0.000 0.210 100 L C 1.275 178.126 176.870 -0.032 0.000 1.073 100 L CA 2.014 56.838 54.840 -0.026 0.000 0.748 100 L CB -0.564 41.480 42.059 -0.024 0.000 0.891 100 L HN 0.637 nan 8.230 nan 0.000 0.431 101 N N 0.198 118.881 118.700 -0.029 0.000 2.069 101 N HA -0.183 4.557 4.740 0.000 0.000 0.191 101 N C 1.534 177.022 175.510 -0.038 0.000 1.031 101 N CA 1.705 54.736 53.050 -0.032 0.000 0.852 101 N CB -0.579 37.891 38.487 -0.028 0.000 1.018 101 N HN 0.459 nan 8.380 nan 0.000 0.423 102 D N 0.370 120.748 120.400 -0.036 0.000 2.117 102 D HA -0.091 4.549 4.640 0.000 0.000 0.198 102 D C 2.065 178.339 176.300 -0.043 0.000 0.982 102 D CA 0.316 54.291 54.000 -0.043 0.000 0.828 102 D CB -0.487 40.289 40.800 -0.040 0.000 0.967 102 D HN 0.104 nan 8.370 nan 0.000 0.464 103 L N 1.199 122.400 121.223 -0.037 0.000 2.013 103 L HA -0.169 4.171 4.340 0.000 0.000 0.212 103 L C 2.149 178.988 176.870 -0.051 0.000 1.073 103 L CA 1.971 56.788 54.840 -0.039 0.000 0.753 103 L CB -0.865 41.174 42.059 -0.033 0.000 0.890 103 L HN -0.004 nan 8.230 nan 0.000 0.432 104 A N -0.461 122.326 122.820 -0.055 0.000 1.883 104 A HA -0.260 4.060 4.320 0.000 0.000 0.217 104 A C 2.422 179.967 177.584 -0.064 0.000 1.186 104 A CA 2.092 54.089 52.037 -0.065 0.000 0.624 104 A CB -0.589 18.374 19.000 -0.062 0.000 0.822 104 A HN 0.528 nan 8.150 nan 0.000 0.444 105 R N -0.658 119.808 120.500 -0.057 0.000 2.081 105 R HA 0.004 4.344 4.340 0.000 0.000 0.235 105 R C 2.072 178.337 176.300 -0.059 0.000 1.131 105 R CA 1.379 57.446 56.100 -0.056 0.000 0.960 105 R CB -0.479 29.788 30.300 -0.054 0.000 0.856 105 R HN 0.516 nan 8.270 nan 0.000 0.436 106 L N 0.006 121.194 121.223 -0.058 0.000 2.083 106 L HA -0.164 4.176 4.340 0.000 0.000 0.209 106 L C 2.296 179.130 176.870 -0.059 0.000 1.083 106 L CA 0.917 55.722 54.840 -0.057 0.000 0.752 106 L CB -0.385 41.644 42.059 -0.050 0.000 0.899 106 L HN 0.042 nan 8.230 nan 0.000 0.433 107 V N -0.022 119.852 119.914 -0.067 0.000 2.307 107 V HA -0.275 3.845 4.120 0.000 0.000 0.245 107 V C 2.746 178.786 176.094 -0.089 0.000 1.045 107 V CA 1.815 64.066 62.300 -0.082 0.000 1.024 107 V CB -0.852 30.913 31.823 -0.097 0.000 0.651 107 V HN 0.470 nan 8.190 nan 0.000 0.449 108 A N 0.296 123.067 122.820 -0.082 0.000 1.858 108 A HA -0.282 4.038 4.320 0.000 0.000 0.216 108 A C 2.234 179.781 177.584 -0.060 0.000 1.190 108 A CA 2.440 54.431 52.037 -0.076 0.000 0.617 108 A CB -0.563 18.397 19.000 -0.066 0.000 0.827 108 A HN 0.480 nan 8.150 nan 0.000 0.443 109 K N 0.244 120.612 120.400 -0.054 0.000 2.063 109 K HA -0.026 4.294 4.320 0.000 0.000 0.208 109 K C 1.966 178.542 176.600 -0.040 0.000 1.048 109 K CA 1.839 58.099 56.287 -0.044 0.000 0.928 109 K CB -0.642 31.831 32.500 -0.045 0.000 0.713 109 K HN 0.327 nan 8.250 nan 0.000 0.442 110 A N 0.754 123.547 122.820 -0.045 0.000 1.902 110 A HA -0.178 4.142 4.320 0.000 0.000 0.217 110 A C 2.008 179.580 177.584 -0.020 0.000 1.181 110 A CA 1.909 53.924 52.037 -0.038 0.000 0.623 110 A CB -0.465 18.506 19.000 -0.047 0.000 0.818 110 A HN 0.392 nan 8.150 nan 0.000 0.443 111 K N 0.178 120.556 120.400 -0.036 0.000 2.097 111 K HA -0.111 4.209 4.320 0.000 0.000 0.205 111 K C 2.329 178.928 176.600 -0.001 0.000 1.050 111 K CA 1.505 57.781 56.287 -0.019 0.000 0.938 111 K CB -0.185 32.249 32.500 -0.109 0.000 0.718 111 K HN 0.649 nan 8.250 nan 0.000 0.442 112 S N 0.782 116.471 115.700 -0.018 0.000 2.474 112 S HA -0.050 4.420 4.470 0.000 0.000 0.235 112 S C 1.681 176.278 174.600 -0.004 0.000 0.997 112 S CA 0.720 58.913 58.200 -0.011 0.000 0.949 112 S CB -0.247 62.942 63.200 -0.019 0.000 0.766 112 S HN 0.212 nan 8.310 nan 0.000 0.517 113 L N 0.724 121.945 121.223 -0.004 0.000 2.592 113 L HA 0.330 4.670 4.340 0.000 0.000 0.227 113 L C 1.797 178.670 176.870 0.004 0.000 1.127 113 L CA 0.351 55.189 54.840 -0.003 0.000 0.884 113 L CB -0.492 41.560 42.059 -0.010 0.000 1.065 113 L HN 0.589 nan 8.230 nan 0.000 0.457 114 G N 0.581 109.392 108.800 0.017 0.000 2.136 114 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 114 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 114 G C 0.107 175.016 174.900 0.014 0.000 0.989 114 G CA -0.206 44.908 45.100 0.024 0.000 0.682 114 G HN 0.211 nan 8.290 nan 0.000 0.522 115 L N 0.678 121.908 121.223 0.013 0.000 2.375 115 L HA 0.443 4.783 4.340 0.000 0.000 0.271 115 L C 0.088 176.944 176.870 -0.024 0.000 1.107 115 L CA -1.024 53.795 54.840 -0.035 0.000 0.806 115 L CB 0.703 42.727 42.059 -0.059 0.000 1.146 115 L HN -0.013 nan 8.230 nan 0.000 0.447 116 D N 1.470 121.748 120.400 -0.204 0.000 2.345 116 D HA 0.297 4.937 4.640 0.000 0.000 0.247 116 D C -0.524 175.670 176.300 -0.175 0.000 1.108 116 D CA 0.119 53.938 54.000 -0.301 0.000 0.894 116 D CB 2.147 42.687 40.800 -0.434 0.000 1.203 116 D HN 0.146 nan 8.370 nan 0.000 0.430 117 V N 2.216 122.267 119.914 0.228 0.000 2.577 117 V HA 0.497 4.617 4.120 0.000 0.000 0.303 117 V C -1.184 174.943 176.094 0.054 0.000 1.042 117 V CA -0.487 61.829 62.300 0.026 0.000 0.872 117 V CB 1.880 33.698 31.823 -0.008 0.000 0.998 117 V HN 0.234 nan 8.190 nan 0.000 0.423 118 V N 6.713 126.633 119.914 0.011 0.000 2.495 118 V HA 0.603 4.723 4.120 0.000 0.000 0.298 118 V C -0.327 175.793 176.094 0.042 0.000 1.031 118 V CA -0.538 61.799 62.300 0.063 0.000 0.871 118 V CB 1.897 33.794 31.823 0.122 0.000 0.988 118 V HN 0.755 nan 8.190 nan 0.000 0.432 119 V N 3.624 123.558 119.914 0.034 0.000 2.448 119 V HA 0.390 4.510 4.120 0.000 0.000 0.295 119 V C 0.047 176.157 176.094 0.027 0.000 1.025 119 V CA -0.501 61.812 62.300 0.021 0.000 0.859 119 V CB 1.632 33.450 31.823 -0.007 0.000 0.988 119 V HN 1.005 nan 8.190 nan 0.000 0.431 120 C N 3.678 122.995 119.300 0.028 0.000 2.443 120 C HA 0.933 5.393 4.460 0.000 0.000 0.369 120 C C 0.673 175.655 174.990 -0.013 0.000 1.241 120 C CA -0.292 58.729 59.018 0.005 0.000 2.413 120 C CB 0.671 28.397 27.740 -0.023 0.000 2.451 120 C HN 1.070 nan 8.230 nan 0.000 0.595 121 A N 2.101 124.907 122.820 -0.023 0.000 2.574 121 A HA 0.738 5.058 4.320 0.000 0.000 0.297 121 A C -2.539 175.028 177.584 -0.030 0.000 1.062 121 A CA -0.822 51.203 52.037 -0.021 0.000 0.686 121 A CB 0.947 19.944 19.000 -0.005 0.000 1.285 121 A HN 0.485 nan 8.150 nan 0.000 0.403 122 P HA 0.076 nan 4.420 nan 0.000 0.222 122 P C -0.179 177.115 177.300 -0.010 0.000 1.153 122 P CA 1.668 64.751 63.100 -0.027 0.000 0.798 122 P CB 0.044 31.729 31.700 -0.024 0.000 0.796 123 D N -5.013 115.385 120.400 -0.003 0.000 2.677 123 D HA 0.205 4.845 4.640 0.000 0.000 0.298 123 D C -2.587 173.721 176.300 0.013 0.000 1.250 123 D CA -2.038 51.966 54.000 0.006 0.000 0.888 123 D CB -0.092 40.712 40.800 0.006 0.000 1.397 123 D HN -0.310 nan 8.370 nan 0.000 0.461 124 P HA -0.079 nan 4.420 nan 0.000 0.215 124 P C 1.405 178.721 177.300 0.027 0.000 1.157 124 P CA 1.547 64.663 63.100 0.026 0.000 0.863 124 P CB 0.206 31.922 31.700 0.027 0.000 0.787 125 R N -0.604 119.907 120.500 0.019 0.000 2.081 125 R HA -0.099 4.241 4.340 0.000 0.000 0.235 125 R C 1.759 178.066 176.300 0.012 0.000 1.131 125 R CA 2.119 58.228 56.100 0.014 0.000 0.960 125 R CB -0.915 29.390 30.300 0.008 0.000 0.856 125 R HN 0.109 nan 8.270 nan 0.000 0.436 126 T N -0.163 114.396 114.554 0.009 0.000 2.904 126 T HA -0.018 4.332 4.350 0.000 0.000 0.267 126 T C 1.845 176.550 174.700 0.009 0.000 1.059 126 T CA 1.308 63.410 62.100 0.004 0.000 1.137 126 T CB -0.018 68.849 68.868 -0.002 0.000 0.879 126 T HN 0.222 nan 8.240 nan 0.000 0.467 127 S N 1.368 117.079 115.700 0.019 0.000 2.383 127 S HA -0.004 4.466 4.470 0.000 0.000 0.227 127 S C 1.896 176.526 174.600 0.050 0.000 1.026 127 S CA 0.504 58.721 58.200 0.029 0.000 0.981 127 S CB -0.385 62.836 63.200 0.036 0.000 0.818 127 S HN 0.279 nan 8.310 nan 0.000 0.472 128 L N 2.106 123.367 121.223 0.063 0.000 2.017 128 L HA 0.024 4.364 4.340 0.000 0.000 0.208 128 L C 2.339 179.270 176.870 0.101 0.000 1.073 128 L CA 1.946 56.853 54.840 0.113 0.000 0.745 128 L CB -1.133 40.967 42.059 0.068 0.000 0.894 128 L HN 0.230 nan 8.230 nan 0.000 0.432 129 A N -0.397 122.443 122.820 0.034 0.000 1.908 129 A HA -0.132 4.188 4.320 0.000 0.000 0.218 129 A C 2.458 180.012 177.584 -0.049 0.000 1.181 129 A CA 1.983 54.017 52.037 -0.006 0.000 0.627 129 A CB -1.229 17.763 19.000 -0.013 0.000 0.818 129 A HN 0.600 nan 8.150 nan 0.000 0.445 130 A N -0.155 122.645 122.820 -0.034 0.000 1.902 130 A HA 0.154 4.474 4.320 0.000 0.000 0.217 130 A C 2.518 180.041 177.584 -0.103 0.000 1.181 130 A CA 2.115 54.119 52.037 -0.056 0.000 0.623 130 A CB -1.066 17.919 19.000 -0.026 0.000 0.818 130 A HN 1.114 nan 8.150 nan 0.000 0.443 131 A N -0.022 122.758 122.820 -0.067 0.000 1.940 131 A HA 0.104 4.424 4.320 0.000 0.000 0.219 131 A C 2.446 179.723 177.584 -0.512 0.000 1.176 131 A CA 2.105 54.079 52.037 -0.105 0.000 0.631 131 A CB -1.031 18.071 19.000 0.169 0.000 0.814 131 A HN 1.188 nan 8.150 nan 0.000 0.446 132 A N -0.467 121.925 122.820 -0.713 0.000 2.131 132 A HA -0.013 4.307 4.320 0.000 0.000 0.220 132 A C 1.940 179.150 177.584 -0.623 0.000 1.158 132 A CA 1.395 52.719 52.037 -1.188 0.000 0.665 132 A CB -0.568 18.118 19.000 -0.524 0.000 0.795 132 A HN 0.517 nan 8.150 nan 0.000 0.460 133 L N -1.672 119.328 121.223 -0.372 0.000 2.492 133 L HA 0.181 4.521 4.340 0.000 0.000 0.223 133 L C 1.569 178.301 176.870 -0.230 0.000 1.132 133 L CA 0.547 55.242 54.840 -0.242 0.000 0.850 133 L CB -0.294 41.668 42.059 -0.161 0.000 0.966 133 L HN 0.562 nan 8.230 nan 0.000 0.454 134 G N 0.121 108.760 108.800 -0.268 0.000 2.164 134 G HA2 -0.157 3.803 3.960 0.000 0.000 0.212 134 G HA3 -0.157 3.803 3.960 0.000 0.000 0.212 134 G C -2.113 172.661 174.900 -0.210 0.000 1.031 134 G CA -0.290 44.680 45.100 -0.216 0.000 0.730 134 G HN 0.197 nan 8.290 nan 0.000 0.501 135 P HA 0.244 nan 4.420 nan 0.000 0.277 135 P C 0.628 177.819 177.300 -0.182 0.000 1.271 135 P CA -0.301 62.691 63.100 -0.179 0.000 0.795 135 P CB 0.666 32.317 31.700 -0.081 0.000 1.101 136 H N -0.603 118.453 119.070 -0.024 0.000 2.389 136 H HA 0.150 4.706 4.556 0.000 0.000 0.299 136 H C 0.796 176.135 175.328 0.018 0.000 1.081 136 H CA 1.345 57.393 56.048 -0.001 0.000 1.345 136 H CB 0.021 29.782 29.762 -0.001 0.000 1.393 136 H HN 0.493 nan 8.280 nan 0.000 0.520 137 A N 0.475 123.375 122.820 0.133 0.000 2.572 137 A HA 0.531 4.851 4.320 0.000 0.000 0.295 137 A C -1.088 176.536 177.584 0.066 0.000 1.072 137 A CA -0.510 51.586 52.037 0.098 0.000 0.691 137 A CB 1.992 21.062 19.000 0.116 0.000 1.291 137 A HN -0.017 nan 8.150 nan 0.000 0.404 138 V N 0.842 120.793 119.914 0.060 0.000 2.495 138 V HA 0.695 4.815 4.120 0.000 0.000 0.298 138 V C 0.294 176.419 176.094 0.052 0.000 1.031 138 V CA -0.036 62.292 62.300 0.047 0.000 0.871 138 V CB 1.702 33.551 31.823 0.044 0.000 0.988 138 V HN 1.428 nan 8.190 nan 0.000 0.432 139 A N 4.770 127.618 122.820 0.046 0.000 2.394 139 A HA 0.609 4.929 4.320 0.000 0.000 0.333 139 A C -0.410 177.189 177.584 0.025 0.000 1.397 139 A CA -0.384 51.679 52.037 0.044 0.000 0.884 139 A CB 0.944 19.979 19.000 0.058 0.000 1.147 139 A HN 0.850 nan 8.150 nan 0.000 0.505 140 V N 2.438 122.367 119.914 0.025 0.000 2.521 140 V HA 0.313 4.433 4.120 0.000 0.000 0.286 140 V C 0.147 176.245 176.094 0.008 0.000 1.034 140 V CA 0.528 62.837 62.300 0.015 0.000 1.045 140 V CB 0.931 32.767 31.823 0.021 0.000 0.974 140 V HN 0.886 nan 8.190 nan 0.000 0.480 141 E N 7.285 127.478 120.200 -0.011 0.000 2.642 141 E HA 0.420 4.770 4.350 0.000 0.000 0.284 141 E C -2.822 173.762 176.600 -0.027 0.000 1.039 141 E CA -1.867 54.522 56.400 -0.020 0.000 0.777 141 E CB 1.777 31.445 29.700 -0.054 0.000 1.473 141 E HN 0.525 nan 8.360 nan 0.000 0.388 142 P HA 0.016 nan 4.420 nan 0.000 0.261 142 P C -2.290 175.007 177.300 -0.005 0.000 1.203 142 P CA -0.842 62.259 63.100 0.002 0.000 0.767 142 P CB 0.657 32.370 31.700 0.021 0.000 0.785 143 P HA -0.170 nan 4.420 nan 0.000 0.220 143 P C 0.965 178.266 177.300 0.002 0.000 1.148 143 P CA 1.255 64.345 63.100 -0.018 0.000 0.803 143 P CB 0.029 31.714 31.700 -0.025 0.000 0.782 144 E N -0.214 119.989 120.200 0.004 0.000 2.160 144 E HA -0.145 4.205 4.350 0.000 0.000 0.195 144 E C 1.688 178.294 176.600 0.010 0.000 0.991 144 E CA 1.034 57.437 56.400 0.005 0.000 0.810 144 E CB -1.048 28.654 29.700 0.002 0.000 0.742 144 E HN 0.299 nan 8.360 nan 0.000 0.466 145 L N 0.446 121.682 121.223 0.022 0.000 2.509 145 L HA 0.163 4.503 4.340 0.000 0.000 0.222 145 L C 0.675 177.573 176.870 0.046 0.000 1.123 145 L CA -0.281 54.580 54.840 0.035 0.000 0.856 145 L CB -0.256 41.840 42.059 0.062 0.000 0.985 145 L HN 0.064 nan 8.230 nan 0.000 0.456 146 I N 1.552 122.149 120.570 0.045 0.000 2.741 146 I HA -0.077 4.093 4.170 0.000 0.000 0.288 146 I C 1.513 177.677 176.117 0.079 0.000 1.192 146 I CA 1.000 62.341 61.300 0.068 0.000 1.426 146 I CB 0.163 38.207 38.000 0.073 0.000 1.367 146 I HN 0.393 nan 8.210 nan 0.000 0.563 147 G N 3.928 112.786 108.800 0.096 0.000 2.168 147 G HA2 -0.355 3.605 3.960 0.000 0.000 0.263 147 G HA3 -0.355 3.605 3.960 0.000 0.000 0.263 147 G C 0.864 175.801 174.900 0.063 0.000 0.977 147 G CA 0.811 45.970 45.100 0.099 0.000 0.659 147 G HN 0.770 nan 8.290 nan 0.000 0.533 148 T N -3.052 111.532 114.554 0.049 0.000 3.057 148 T HA 0.429 4.779 4.350 0.000 0.000 0.254 148 T C 2.494 177.212 174.700 0.029 0.000 1.094 148 T CA 1.702 63.819 62.100 0.027 0.000 1.088 148 T CB 0.283 69.155 68.868 0.007 0.000 0.934 148 T HN 2.162 nan 8.240 nan 0.000 0.497 149 G N 1.726 110.556 108.800 0.050 0.000 2.199 149 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 149 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 149 G C 0.290 175.255 174.900 0.109 0.000 0.982 149 G CA -0.047 45.089 45.100 0.060 0.000 0.632 149 G HN 0.620 nan 8.290 nan 0.000 0.529 150 R N 1.409 121.978 120.500 0.116 0.000 2.870 150 R HA 0.640 4.980 4.340 0.000 0.000 0.254 150 R C 0.979 177.487 176.300 0.346 0.000 1.392 150 R CA 0.535 56.792 56.100 0.262 0.000 1.322 150 R CB 0.475 30.728 30.300 -0.079 0.000 1.205 150 R HN 0.668 nan 8.270 nan 0.000 0.597 151 A N 1.646 124.620 122.820 0.257 0.000 2.587 151 A HA -0.071 4.249 4.320 0.000 0.000 0.235 151 A C 1.595 179.255 177.584 0.126 0.000 1.044 151 A CA 0.137 52.252 52.037 0.130 0.000 0.754 151 A CB 0.315 19.340 19.000 0.041 0.000 0.968 151 A HN 0.635 nan 8.150 nan 0.000 0.509 152 V N 3.096 123.064 119.914 0.090 0.000 2.392 152 V HA -0.224 3.896 4.120 0.000 0.000 0.249 152 V C 2.366 178.475 176.094 0.024 0.000 1.059 152 V CA 3.164 65.507 62.300 0.072 0.000 1.051 152 V CB -0.656 31.197 31.823 0.050 0.000 0.658 152 V HN 1.263 nan 8.190 nan 0.000 0.455 153 S N -0.867 114.827 115.700 -0.009 0.000 2.515 153 S HA -0.019 4.451 4.470 0.000 0.000 0.231 153 S C 1.942 176.474 174.600 -0.113 0.000 0.987 153 S CA 0.772 58.947 58.200 -0.043 0.000 0.936 153 S CB -0.313 62.867 63.200 -0.033 0.000 0.766 153 S HN 0.685 nan 8.310 nan 0.000 0.528 154 R N -0.370 120.002 120.500 -0.214 0.000 2.087 154 R HA 0.218 4.558 4.340 0.000 0.000 0.213 154 R C 1.344 177.319 176.300 -0.541 0.000 1.137 154 R CA 0.951 56.768 56.100 -0.472 0.000 1.022 154 R CB -0.254 29.538 30.300 -0.847 0.000 0.920 154 R HN 0.543 nan 8.270 nan 0.000 0.451 155 Y N -0.212 120.092 120.300 0.006 0.000 2.500 155 Y HA 0.217 4.767 4.550 -0.000 0.000 0.270 155 Y C 1.108 177.012 175.900 0.006 0.000 1.134 155 Y CA 0.334 58.437 58.100 0.006 0.000 1.293 155 Y CB 0.583 39.046 38.460 0.006 0.000 1.063 155 Y HN -0.215 nan 8.280 nan 0.000 0.534 156 K N 0.701 121.159 120.400 0.097 0.000 3.365 156 K HA 0.174 4.494 4.320 0.000 0.000 0.187 156 K C -2.404 174.215 176.600 0.031 0.000 1.062 156 K CA -1.091 55.237 56.287 0.068 0.000 0.882 156 K CB 0.677 33.222 32.500 0.076 0.000 0.750 156 K HN -0.100 nan 8.250 nan 0.000 0.479 157 P HA -0.188 nan 4.420 nan 0.000 0.219 157 P C 0.264 177.569 177.300 0.007 0.000 1.146 157 P CA 1.283 64.382 63.100 -0.002 0.000 0.808 157 P CB 0.442 32.130 31.700 -0.019 0.000 0.779 158 E N 1.214 121.421 120.200 0.013 0.000 2.118 158 E HA -0.139 4.211 4.350 0.000 0.000 0.195 158 E C 2.361 178.971 176.600 0.017 0.000 0.992 158 E CA 1.578 57.987 56.400 0.014 0.000 0.804 158 E CB -1.481 28.229 29.700 0.017 0.000 0.741 158 E HN 0.249 nan 8.360 nan 0.000 0.458 159 A N 0.948 123.780 122.820 0.021 0.000 1.940 159 A HA -0.168 4.152 4.320 0.000 0.000 0.219 159 A C 2.269 179.866 177.584 0.021 0.000 1.176 159 A CA 1.372 53.422 52.037 0.022 0.000 0.631 159 A CB -0.663 18.351 19.000 0.024 0.000 0.814 159 A HN 0.226 nan 8.150 nan 0.000 0.446 160 I N -0.754 119.828 120.570 0.019 0.000 2.193 160 I HA -0.176 3.994 4.170 0.000 0.000 0.240 160 I C 2.359 178.487 176.117 0.019 0.000 1.084 160 I CA 1.031 62.342 61.300 0.019 0.000 1.365 160 I CB -0.496 37.513 38.000 0.014 0.000 1.064 160 I HN 0.140 nan 8.210 nan 0.000 0.410 161 V N 0.813 120.736 119.914 0.014 0.000 2.287 161 V HA -0.322 3.798 4.120 0.000 0.000 0.248 161 V C 2.495 178.599 176.094 0.016 0.000 1.053 161 V CA 2.092 64.400 62.300 0.012 0.000 1.027 161 V CB -0.669 31.158 31.823 0.008 0.000 0.646 161 V HN 0.459 nan 8.190 nan 0.000 0.447 162 E N -0.278 119.933 120.200 0.019 0.000 2.077 162 E HA -0.202 4.148 4.350 0.000 0.000 0.193 162 E C 2.303 178.921 176.600 0.031 0.000 0.989 162 E CA 1.804 58.218 56.400 0.023 0.000 0.800 162 E CB -0.099 29.614 29.700 0.022 0.000 0.746 162 E HN 0.641 nan 8.360 nan 0.000 0.452 163 T N 0.545 115.119 114.554 0.033 0.000 2.708 163 T HA -0.143 4.207 4.350 0.000 0.000 0.266 163 T C 1.975 176.704 174.700 0.047 0.000 1.037 163 T CA 1.314 63.440 62.100 0.043 0.000 1.146 163 T CB -0.269 68.623 68.868 0.039 0.000 0.865 163 T HN 0.008 nan 8.240 nan 0.000 0.435 164 V N 1.407 121.343 119.914 0.037 0.000 2.287 164 V HA -0.163 3.957 4.120 0.000 0.000 0.248 164 V C 2.850 178.962 176.094 0.030 0.000 1.053 164 V CA 2.122 64.442 62.300 0.035 0.000 1.027 164 V CB -1.356 30.482 31.823 0.025 0.000 0.646 164 V HN 0.623 nan 8.190 nan 0.000 0.447 165 G N -0.667 108.147 108.800 0.023 0.000 2.402 165 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 165 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 165 G C 1.588 176.499 174.900 0.018 0.000 1.162 165 G CA 0.867 45.974 45.100 0.012 0.000 0.777 165 G HN 0.446 nan 8.290 nan 0.000 0.539 166 L N 0.128 121.379 121.223 0.048 0.000 1.994 166 L HA -0.092 4.248 4.340 0.000 0.000 0.208 166 L C 3.027 179.967 176.870 0.116 0.000 1.071 166 L CA 0.662 55.561 54.840 0.097 0.000 0.745 166 L CB -0.590 41.529 42.059 0.100 0.000 0.892 166 L HN 0.090 nan 8.230 nan 0.000 0.431 167 V N -0.019 119.957 119.914 0.104 0.000 2.295 167 V HA -0.274 3.846 4.120 0.000 0.000 0.246 167 V C 2.674 178.807 176.094 0.065 0.000 1.049 167 V CA 2.065 64.445 62.300 0.133 0.000 1.024 167 V CB -0.618 31.291 31.823 0.143 0.000 0.648 167 V HN 0.644 nan 8.190 nan 0.000 0.447 168 S N 0.276 115.994 115.700 0.030 0.000 2.474 168 S HA -0.221 4.249 4.470 0.000 0.000 0.235 168 S C 1.993 176.550 174.600 -0.072 0.000 0.997 168 S CA 1.490 59.688 58.200 -0.004 0.000 0.949 168 S CB -0.453 62.746 63.200 -0.002 0.000 0.766 168 S HN 0.615 nan 8.310 nan 0.000 0.517 169 R N -0.382 120.045 120.500 -0.122 0.000 2.210 169 R HA 0.122 4.462 4.340 0.000 0.000 0.203 169 R C 1.935 177.934 176.300 -0.501 0.000 1.010 169 R CA 0.787 56.724 56.100 -0.272 0.000 1.008 169 R CB -0.007 30.118 30.300 -0.291 0.000 0.923 169 R HN 0.537 nan 8.270 nan 0.000 0.469 170 H N -1.805 117.036 119.070 -0.383 0.000 2.501 170 H HA 0.136 4.692 4.556 -0.000 0.000 0.281 170 H C -0.226 174.480 175.328 -1.036 0.000 0.988 170 H CA 0.591 56.141 56.048 -0.831 0.000 1.232 170 H CB 0.667 29.688 29.762 -1.236 0.000 1.455 170 H HN 0.039 nan 8.280 nan 0.000 0.501 171 F N 1.952 121.975 119.950 0.122 0.000 2.646 171 F HA 0.285 4.812 4.527 -0.000 0.000 0.336 171 F C -1.876 173.948 175.800 0.040 0.000 1.437 171 F CA -1.801 56.237 58.000 0.063 0.000 1.142 171 F CB 1.319 40.350 39.000 0.051 0.000 1.530 171 F HN -0.071 nan 8.300 nan 0.000 0.591 172 P HA -0.228 nan 4.420 nan 0.000 0.219 172 P C 0.755 178.108 177.300 0.088 0.000 1.144 172 P CA 1.593 64.736 63.100 0.071 0.000 0.806 172 P CB 0.249 31.965 31.700 0.027 0.000 0.771 173 E N -0.295 119.970 120.200 0.108 0.000 2.204 173 E HA -0.038 4.312 4.350 0.000 0.000 0.194 173 E C 0.815 177.468 176.600 0.089 0.000 0.989 173 E CA 0.322 56.774 56.400 0.086 0.000 0.824 173 E CB -1.250 28.494 29.700 0.073 0.000 0.756 173 E HN 0.104 nan 8.360 nan 0.000 0.477 174 V N 1.731 121.712 119.914 0.113 0.000 2.555 174 V HA 0.122 4.242 4.120 0.000 0.000 0.286 174 V C 0.400 176.551 176.094 0.096 0.000 1.044 174 V CA -0.333 62.026 62.300 0.097 0.000 1.026 174 V CB 1.354 33.243 31.823 0.109 0.000 0.981 174 V HN 0.089 nan 8.190 nan 0.000 0.480 175 S N 3.390 119.143 115.700 0.088 0.000 2.646 175 S HA 0.615 5.085 4.470 0.000 0.000 0.276 175 S C -0.285 174.360 174.600 0.075 0.000 1.222 175 S CA -0.534 57.713 58.200 0.078 0.000 1.014 175 S CB 1.742 64.990 63.200 0.080 0.000 0.991 175 S HN 0.488 nan 8.310 nan 0.000 0.533 176 V N 3.697 123.650 119.914 0.064 0.000 2.409 176 V HA 0.525 4.645 4.120 0.000 0.000 0.291 176 V C 0.023 176.148 176.094 0.052 0.000 1.020 176 V CA -0.579 61.756 62.300 0.058 0.000 0.848 176 V CB 0.771 32.625 31.823 0.053 0.000 0.990 176 V HN 0.794 nan 8.190 nan 0.000 0.430 177 I N 1.606 122.208 120.570 0.054 0.000 3.237 177 I HA 0.939 5.109 4.170 0.000 0.000 0.308 177 I C -0.200 175.943 176.117 0.044 0.000 1.093 177 I CA -0.554 60.776 61.300 0.049 0.000 1.001 177 I CB 2.475 40.510 38.000 0.059 0.000 1.245 177 I HN 0.539 nan 8.210 nan 0.000 0.485 178 T N -0.464 114.115 114.554 0.041 0.000 2.787 178 T HA 0.817 5.167 4.350 0.000 0.000 0.297 178 T C -0.817 173.908 174.700 0.041 0.000 1.221 178 T CA -0.183 61.939 62.100 0.037 0.000 1.006 178 T CB 1.783 70.668 68.868 0.029 0.000 1.328 178 T HN 1.302 nan 8.240 nan 0.000 0.509 179 G N -0.000 108.823 108.800 0.039 0.000 2.576 179 G HA2 0.788 4.748 3.960 0.000 0.000 0.290 179 G HA3 0.788 4.748 3.960 0.000 0.000 0.290 179 G C -0.940 173.988 174.900 0.046 0.000 1.442 179 G CA 0.094 45.224 45.100 0.049 0.000 0.792 179 G HN 1.814 nan 8.290 nan 0.000 0.491 180 A N -1.607 121.250 122.820 0.061 0.000 2.433 180 A HA 0.515 4.835 4.320 0.000 0.000 0.685 180 A C 1.508 179.136 177.584 0.073 0.000 0.138 180 A CA 1.143 53.219 52.037 0.064 0.000 0.028 180 A CB -1.227 17.800 19.000 0.044 0.000 3.971 180 A HN 3.010 nan 8.150 nan 0.000 0.548 181 G N 0.771 109.618 108.800 0.079 0.000 2.212 181 G HA2 -0.141 3.819 3.960 0.000 0.000 0.266 181 G HA3 -0.141 3.819 3.960 0.000 0.000 0.266 181 G C 0.361 175.306 174.900 0.075 0.000 0.978 181 G CA 0.351 45.502 45.100 0.085 0.000 0.632 181 G HN 2.026 nan 8.290 nan 0.000 0.537 182 I N 2.201 122.808 120.570 0.061 0.000 2.769 182 I HA 0.082 4.252 4.170 0.000 0.000 0.285 182 I C 1.543 177.681 176.117 0.036 0.000 1.173 182 I CA 1.527 62.852 61.300 0.043 0.000 1.389 182 I CB -0.021 38.001 38.000 0.036 0.000 1.404 182 I HN 0.733 nan 8.210 nan 0.000 0.544 183 E N 4.165 124.382 120.200 0.030 0.000 2.485 183 E HA 0.091 4.441 4.350 0.000 0.000 0.213 183 E C 0.338 176.941 176.600 0.004 0.000 0.923 183 E CA -0.221 56.191 56.400 0.019 0.000 1.054 183 E CB 0.608 30.324 29.700 0.027 0.000 1.077 183 E HN 0.531 nan 8.360 nan 0.000 0.509 184 S N -1.042 114.659 115.700 0.002 0.000 2.627 184 S HA 0.544 5.014 4.470 0.000 0.000 0.283 184 S C 1.135 175.727 174.600 -0.014 0.000 1.127 184 S CA -0.392 57.803 58.200 -0.009 0.000 0.863 184 S CB 1.186 64.381 63.200 -0.008 0.000 1.121 184 S HN 0.071 nan 8.310 nan 0.000 0.479 185 G N 0.733 109.521 108.800 -0.020 0.000 2.475 185 G HA2 -0.179 3.781 3.960 0.000 0.000 0.220 185 G HA3 -0.179 3.781 3.960 0.000 0.000 0.220 185 G C 0.814 175.703 174.900 -0.020 0.000 1.125 185 G CA 1.081 46.167 45.100 -0.022 0.000 0.755 185 G HN 0.800 nan 8.290 nan 0.000 0.565 186 D N 0.843 121.231 120.400 -0.020 0.000 2.144 186 D HA -0.076 4.564 4.640 0.000 0.000 0.200 186 D C 1.957 178.241 176.300 -0.027 0.000 0.978 186 D CA 0.901 54.887 54.000 -0.023 0.000 0.833 186 D CB -0.131 40.654 40.800 -0.025 0.000 0.961 186 D HN 0.220 nan 8.370 nan 0.000 0.470 187 D N 0.520 120.906 120.400 -0.024 0.000 2.144 187 D HA -0.096 4.544 4.640 0.000 0.000 0.200 187 D C 2.362 178.652 176.300 -0.016 0.000 0.978 187 D CA 0.372 54.357 54.000 -0.025 0.000 0.833 187 D CB -0.191 40.603 40.800 -0.010 0.000 0.961 187 D HN 0.090 nan 8.370 nan 0.000 0.470 188 V N 1.917 121.824 119.914 -0.011 0.000 2.233 188 V HA -0.267 3.853 4.120 0.000 0.000 0.247 188 V C 2.678 178.766 176.094 -0.009 0.000 1.050 188 V CA 2.014 64.310 62.300 -0.007 0.000 1.010 188 V CB -0.968 30.850 31.823 -0.008 0.000 0.637 188 V HN 0.189 nan 8.190 nan 0.000 0.444 189 A N -0.051 122.761 122.820 -0.014 0.000 1.908 189 A HA -0.188 4.132 4.320 0.000 0.000 0.218 189 A C 2.430 180.005 177.584 -0.016 0.000 1.181 189 A CA 2.403 54.432 52.037 -0.014 0.000 0.627 189 A CB -0.897 18.093 19.000 -0.016 0.000 0.818 189 A HN 0.622 nan 8.150 nan 0.000 0.445 190 A N -0.085 122.721 122.820 -0.022 0.000 1.883 190 A HA 0.086 4.406 4.320 0.000 0.000 0.217 190 A C 2.560 180.133 177.584 -0.019 0.000 1.186 190 A CA 2.464 54.484 52.037 -0.028 0.000 0.624 190 A CB -1.212 17.761 19.000 -0.045 0.000 0.822 190 A HN 1.179 nan 8.150 nan 0.000 0.444 191 A N -0.180 122.632 122.820 -0.013 0.000 1.873 191 A HA -0.143 4.177 4.320 0.000 0.000 0.218 191 A C 2.207 179.792 177.584 0.001 0.000 1.193 191 A CA 1.755 53.790 52.037 -0.003 0.000 0.629 191 A CB -0.781 18.221 19.000 0.004 0.000 0.826 191 A HN 0.507 nan 8.150 nan 0.000 0.447 192 L N -1.182 120.041 121.223 -0.000 0.000 2.046 192 L HA -0.208 4.132 4.340 0.000 0.000 0.208 192 L C 2.857 179.727 176.870 0.000 0.000 1.077 192 L CA 1.569 56.410 54.840 0.002 0.000 0.747 192 L CB -0.570 41.490 42.059 0.000 0.000 0.896 192 L HN 0.354 nan 8.230 nan 0.000 0.432 193 R N 0.217 120.715 120.500 -0.005 0.000 2.127 193 R HA -0.122 4.218 4.340 0.000 0.000 0.238 193 R C 2.057 178.355 176.300 -0.005 0.000 1.134 193 R CA 1.117 57.213 56.100 -0.006 0.000 0.975 193 R CB -0.436 29.857 30.300 -0.011 0.000 0.865 193 R HN 0.370 nan 8.270 nan 0.000 0.447 194 L N -0.217 121.004 121.223 -0.004 0.000 2.610 194 L HA 0.050 4.390 4.340 0.000 0.000 0.232 194 L C 1.152 178.024 176.870 0.004 0.000 1.149 194 L CA 0.626 55.465 54.840 -0.002 0.000 0.872 194 L CB 0.105 42.162 42.059 -0.003 0.000 0.992 194 L HN 0.507 nan 8.230 nan 0.000 0.447 195 G N -1.217 107.586 108.800 0.006 0.000 2.184 195 G HA2 -0.218 3.742 3.960 0.000 0.000 0.206 195 G HA3 -0.218 3.742 3.960 0.000 0.000 0.206 195 G C 0.380 175.290 174.900 0.017 0.000 0.995 195 G CA -0.015 45.092 45.100 0.011 0.000 0.651 195 G HN 0.202 nan 8.290 nan 0.000 0.511 196 T N 0.695 115.259 114.554 0.017 0.000 2.899 196 T HA 0.489 4.839 4.350 0.000 0.000 0.295 196 T C 1.260 175.974 174.700 0.023 0.000 1.033 196 T CA -0.066 62.048 62.100 0.022 0.000 1.084 196 T CB 0.654 69.534 68.868 0.020 0.000 0.979 196 T HN 0.203 nan 8.240 nan 0.000 0.532 197 R N 1.482 122.000 120.500 0.030 0.000 2.546 197 R HA 0.376 4.716 4.340 0.000 0.000 0.320 197 R C 0.636 176.954 176.300 0.030 0.000 1.021 197 R CA -0.236 55.882 56.100 0.030 0.000 1.088 197 R CB 0.642 30.965 30.300 0.038 0.000 1.278 197 R HN 0.812 nan 8.270 nan 0.000 0.557 198 G N -0.447 108.370 108.800 0.028 0.000 2.324 198 G HA2 0.216 4.176 3.960 0.000 0.000 0.293 198 G HA3 0.216 4.176 3.960 0.000 0.000 0.293 198 G C -1.839 173.079 174.900 0.029 0.000 1.297 198 G CA -0.609 44.507 45.100 0.026 0.000 0.853 198 G HN -0.064 nan 8.290 nan 0.000 0.535 199 V N -0.271 119.660 119.914 0.028 0.000 3.049 199 V HA 0.794 4.914 4.120 0.000 0.000 0.309 199 V C -1.301 174.818 176.094 0.042 0.000 1.148 199 V CA -0.752 61.568 62.300 0.033 0.000 0.990 199 V CB 2.081 33.918 31.823 0.024 0.000 1.039 199 V HN 1.139 nan 8.190 nan 0.000 0.430 200 L N 5.666 126.922 121.223 0.056 0.000 2.381 200 L HA 0.921 5.261 4.340 0.000 0.000 0.274 200 L C -1.144 175.776 176.870 0.084 0.000 0.988 200 L CA -0.173 54.712 54.840 0.074 0.000 0.824 200 L CB 1.389 43.505 42.059 0.095 0.000 1.263 200 L HN 0.631 nan 8.230 nan 0.000 0.410 201 L N 3.320 124.597 121.223 0.090 0.000 2.479 201 L HA 1.098 5.438 4.340 0.000 0.000 0.255 201 L C -0.375 176.570 176.870 0.126 0.000 1.026 201 L CA 0.224 55.123 54.840 0.098 0.000 0.842 201 L CB 1.351 43.450 42.059 0.067 0.000 1.444 201 L HN 0.510 nan 8.230 nan 0.000 0.409 202 A N -0.013 122.888 122.820 0.136 0.000 1.791 202 A HA 0.345 4.665 4.320 0.000 0.000 0.177 202 A C 1.592 179.234 177.584 0.097 0.000 1.851 202 A CA 0.830 52.975 52.037 0.179 0.000 1.130 202 A CB -0.627 18.539 19.000 0.277 0.000 0.958 202 A HN 0.721 nan 8.150 nan 0.000 0.637 203 S N 1.019 116.766 115.700 0.078 0.000 2.389 203 S HA -0.255 4.215 4.470 0.000 0.000 0.229 203 S C 2.285 176.832 174.600 -0.087 0.000 1.048 203 S CA 2.322 60.484 58.200 -0.064 0.000 1.117 203 S CB -0.808 62.387 63.200 -0.008 0.000 1.020 203 S HN 1.113 nan 8.310 nan 0.000 0.430 204 A N 1.408 124.209 122.820 -0.031 0.000 1.915 204 A HA -0.157 4.163 4.320 0.000 0.000 0.220 204 A C 2.335 179.888 177.584 -0.053 0.000 1.198 204 A CA 2.478 54.495 52.037 -0.035 0.000 0.647 204 A CB -1.248 17.747 19.000 -0.010 0.000 0.825 204 A HN 0.627 nan 8.150 nan 0.000 0.456 205 A N -1.274 121.521 122.820 -0.042 0.000 1.878 205 A HA 0.159 4.479 4.320 0.000 0.000 0.213 205 A C 2.200 179.717 177.584 -0.110 0.000 1.192 205 A CA 1.400 53.405 52.037 -0.055 0.000 0.619 205 A CB -0.873 18.120 19.000 -0.012 0.000 0.837 205 A HN 0.437 nan 8.150 nan 0.000 0.446 206 V N 0.276 120.105 119.914 -0.142 0.000 2.407 206 V HA -0.213 3.907 4.120 0.000 0.000 0.248 206 V C 1.996 177.937 176.094 -0.255 0.000 1.055 206 V CA 2.254 64.411 62.300 -0.237 0.000 1.049 206 V CB -0.583 31.090 31.823 -0.251 0.000 0.662 206 V HN 0.515 nan 8.190 nan 0.000 0.455 207 K N -0.194 120.062 120.400 -0.241 0.000 2.372 207 K HA 0.380 4.700 4.320 0.000 0.000 0.200 207 K C 0.676 177.198 176.600 -0.130 0.000 1.022 207 K CA 0.098 56.260 56.287 -0.209 0.000 1.125 207 K CB 0.511 32.864 32.500 -0.244 0.000 0.855 207 K HN 0.427 nan 8.250 nan 0.000 0.524 208 A N 1.569 124.324 122.820 -0.108 0.000 2.462 208 A HA 0.027 4.347 4.320 0.000 0.000 0.243 208 A C 0.760 178.307 177.584 -0.061 0.000 1.076 208 A CA 0.062 52.056 52.037 -0.073 0.000 0.773 208 A CB 0.391 19.355 19.000 -0.061 0.000 1.010 208 A HN 0.215 nan 8.150 nan 0.000 0.493 209 K N 0.212 120.586 120.400 -0.044 0.000 2.155 209 K HA -0.066 4.254 4.320 0.000 0.000 0.203 209 K C -0.128 176.460 176.600 -0.021 0.000 1.052 209 K CA 1.272 57.539 56.287 -0.033 0.000 0.948 209 K CB 0.194 32.679 32.500 -0.024 0.000 0.728 209 K HN 0.708 nan 8.250 nan 0.000 0.448 210 D N -0.143 120.250 120.400 -0.013 0.000 2.404 210 D HA 0.167 4.807 4.640 0.000 0.000 0.267 210 D C -2.259 174.049 176.300 0.013 0.000 1.194 210 D CA -2.427 51.581 54.000 0.013 0.000 0.910 210 D CB 1.380 42.197 40.800 0.028 0.000 1.090 210 D HN -0.221 nan 8.370 nan 0.000 0.511 211 P HA -0.220 nan 4.420 nan 0.000 0.214 211 P C 1.254 178.569 177.300 0.025 0.000 1.169 211 P CA 1.147 64.246 63.100 -0.002 0.000 0.908 211 P CB -0.001 31.693 31.700 -0.009 0.000 0.791 212 Y N 0.532 120.817 120.300 -0.026 0.000 2.081 212 Y HA -0.284 4.266 4.550 0.000 0.000 0.280 212 Y C 2.364 178.256 175.900 -0.013 0.000 1.163 212 Y CA 2.005 60.096 58.100 -0.015 0.000 1.135 212 Y CB -1.200 37.252 38.460 -0.012 0.000 0.970 212 Y HN -0.117 nan 8.280 nan 0.000 0.498 213 A N 0.143 122.917 122.820 -0.076 0.000 1.883 213 A HA -0.243 4.077 4.320 0.000 0.000 0.217 213 A C 2.205 179.686 177.584 -0.171 0.000 1.186 213 A CA 2.199 54.144 52.037 -0.153 0.000 0.624 213 A CB -0.816 18.185 19.000 0.002 0.000 0.822 213 A HN 0.440 nan 8.150 nan 0.000 0.444 214 K N 0.204 120.543 120.400 -0.102 0.000 2.026 214 K HA -0.038 4.282 4.320 0.000 0.000 0.208 214 K C 1.600 178.136 176.600 -0.106 0.000 1.048 214 K CA 1.721 57.956 56.287 -0.085 0.000 0.929 214 K CB -0.613 31.852 32.500 -0.058 0.000 0.713 214 K HN 0.517 nan 8.250 nan 0.000 0.439 215 I N -0.184 120.310 120.570 -0.127 0.000 2.286 215 I HA -0.254 3.916 4.170 0.000 0.000 0.248 215 I C 2.016 178.036 176.117 -0.163 0.000 1.115 215 I CA 0.786 62.016 61.300 -0.117 0.000 1.392 215 I CB -0.175 37.772 38.000 -0.087 0.000 1.065 215 I HN -0.058 nan 8.210 nan 0.000 0.418 216 V N 0.702 120.444 119.914 -0.286 0.000 2.343 216 V HA -0.307 3.813 4.120 0.000 0.000 0.247 216 V C 2.535 178.537 176.094 -0.154 0.000 1.051 216 V CA 2.127 64.263 62.300 -0.274 0.000 1.036 216 V CB -0.615 30.951 31.823 -0.427 0.000 0.654 216 V HN 0.507 nan 8.190 nan 0.000 0.451 217 E N -0.015 120.105 120.200 -0.133 0.000 2.085 217 E HA -0.234 4.116 4.350 0.000 0.000 0.194 217 E C 2.220 178.783 176.600 -0.061 0.000 0.994 217 E CA 1.592 57.943 56.400 -0.082 0.000 0.801 217 E CB -0.113 29.547 29.700 -0.067 0.000 0.743 217 E HN 0.579 nan 8.360 nan 0.000 0.453 218 L N 0.123 121.309 121.223 -0.061 0.000 2.056 218 L HA -0.102 4.238 4.340 0.000 0.000 0.207 218 L C 2.622 179.470 176.870 -0.036 0.000 1.078 218 L CA 1.103 55.919 54.840 -0.040 0.000 0.749 218 L CB -0.313 41.727 42.059 -0.032 0.000 0.901 218 L HN 0.162 nan 8.230 nan 0.000 0.433 219 A N -0.529 122.263 122.820 -0.048 0.000 2.067 219 A HA -0.153 4.167 4.320 0.000 0.000 0.217 219 A C 2.297 179.860 177.584 -0.036 0.000 1.156 219 A CA 0.967 52.980 52.037 -0.039 0.000 0.683 219 A CB -0.289 18.683 19.000 -0.045 0.000 0.808 219 A HN 0.253 nan 8.150 nan 0.000 0.455 220 K N 0.038 120.412 120.400 -0.044 0.000 2.089 220 K HA -0.173 4.147 4.320 0.000 0.000 0.210 220 K C -1.081 175.504 176.600 -0.024 0.000 1.048 220 K CA 1.991 58.257 56.287 -0.035 0.000 0.926 220 K CB -0.768 31.709 32.500 -0.040 0.000 0.714 220 K HN 0.324 nan 8.250 nan 0.000 0.448 221 P HA -0.144 nan 4.420 nan 0.000 0.222 221 P C 0.854 178.147 177.300 -0.011 0.000 1.147 221 P CA 0.869 63.959 63.100 -0.015 0.000 0.790 221 P CB 0.093 31.784 31.700 -0.015 0.000 0.780 222 L N -0.751 120.465 121.223 -0.012 0.000 2.201 222 L HA -0.102 4.238 4.340 0.000 0.000 0.212 222 L C 2.214 179.080 176.870 -0.006 0.000 1.105 222 L CA 2.204 57.039 54.840 -0.008 0.000 0.775 222 L CB -1.289 40.764 42.059 -0.009 0.000 0.913 222 L HN 0.189 nan 8.230 nan 0.000 0.440 223 S N -1.158 114.537 115.700 -0.008 0.000 2.406 223 S HA -0.079 4.391 4.470 0.000 0.000 0.224 223 S C 1.616 176.213 174.600 -0.005 0.000 1.030 223 S CA 0.184 58.380 58.200 -0.006 0.000 0.958 223 S CB -0.052 63.145 63.200 -0.006 0.000 0.811 223 S HN 0.409 nan 8.310 nan 0.000 0.489 224 E N 1.486 121.682 120.200 -0.007 0.000 2.007 224 E HA 0.009 4.359 4.350 0.000 0.000 0.194 224 E C 1.499 178.096 176.600 -0.004 0.000 0.999 224 E CA 1.071 57.467 56.400 -0.006 0.000 0.811 224 E CB -0.301 29.394 29.700 -0.008 0.000 0.762 224 E HN 0.393 nan 8.360 nan 0.000 0.450 225 L N 0.335 121.555 121.223 -0.004 0.000 2.801 225 L HA 0.127 4.467 4.340 0.000 0.000 0.250 225 L C 0.288 177.158 176.870 -0.000 0.000 1.222 225 L CA 0.167 55.005 54.840 -0.003 0.000 1.054 225 L CB -0.635 41.422 42.059 -0.003 0.000 1.330 225 L HN 0.106 nan 8.230 nan 0.000 0.426 226 R N 0.000 120.500 120.500 -0.000 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