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_F 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 PLSEL 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 R N 1.548 122.061 120.500 0.022 0.000 2.347 2 R HA 0.372 4.712 4.340 -0.000 0.000 0.304 2 R C 0.408 176.724 176.300 0.027 0.000 1.072 2 R CA -0.519 55.594 56.100 0.021 0.000 0.980 2 R CB 0.589 30.896 30.300 0.012 0.000 0.986 2 R HN 0.612 nan 8.270 nan 0.000 0.448 3 L N 4.539 125.779 121.223 0.029 0.000 2.156 3 L HA -0.260 4.080 4.340 -0.000 0.000 0.248 3 L C -1.285 175.603 176.870 0.031 0.000 1.108 3 L CA 2.143 57.002 54.840 0.033 0.000 0.842 3 L CB -1.632 40.443 42.059 0.028 0.000 0.950 3 L HN 0.595 nan 8.230 nan 0.000 0.441 4 P HA 0.319 nan 4.420 nan 0.000 0.282 4 P C -0.687 176.621 177.300 0.014 0.000 1.262 4 P CA 0.280 63.391 63.100 0.019 0.000 0.773 4 P CB 0.887 32.595 31.700 0.013 0.000 0.879 5 I N 3.583 124.162 120.570 0.016 0.000 2.647 5 I HA 0.490 4.660 4.170 -0.000 0.000 0.295 5 I C -1.587 174.529 176.117 -0.002 0.000 1.078 5 I CA -1.408 59.894 61.300 0.003 0.000 1.048 5 I CB 1.984 39.993 38.000 0.015 0.000 1.239 5 I HN 0.119 nan 8.210 nan 0.000 0.421 6 L N 8.531 129.741 121.223 -0.022 0.000 2.343 6 L HA 0.610 4.950 4.340 -0.000 0.000 0.278 6 L C -1.427 175.417 176.870 -0.043 0.000 0.996 6 L CA -0.092 54.738 54.840 -0.017 0.000 0.831 6 L CB 1.255 43.306 42.059 -0.014 0.000 1.232 6 L HN 0.409 nan 8.230 nan 0.000 0.413 7 I N 6.211 126.765 120.570 -0.026 0.000 2.339 7 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 7 I C -0.537 175.583 176.117 0.005 0.000 0.994 7 I CA -0.639 60.628 61.300 -0.055 0.000 1.191 7 I CB 1.521 39.502 38.000 -0.032 0.000 1.343 7 I HN 0.395 nan 8.210 nan 0.000 0.458 8 I N 5.283 125.860 120.570 0.012 0.000 2.291 8 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 8 I C 0.018 176.216 176.117 0.134 0.000 1.050 8 I CA -0.328 61.047 61.300 0.125 0.000 1.245 8 I CB 0.517 38.669 38.000 0.254 0.000 1.405 8 I HN 0.546 nan 8.210 nan 0.000 0.478 9 N N 6.144 124.941 118.700 0.160 0.000 2.406 9 N HA 0.172 4.912 4.740 -0.000 0.000 0.251 9 N C 0.379 176.089 175.510 0.334 0.000 1.069 9 N CA -0.248 52.882 53.050 0.133 0.000 0.947 9 N CB 0.520 39.062 38.487 0.092 0.000 1.111 9 N HN 0.206 nan 8.380 nan 0.000 0.497 10 F N 3.167 123.136 119.950 0.032 0.000 2.604 10 F HA 0.108 4.635 4.527 -0.000 0.000 0.298 10 F C 1.509 177.341 175.800 0.054 0.000 1.131 10 F CA 0.016 58.062 58.000 0.077 0.000 1.457 10 F CB -0.815 38.209 39.000 0.040 0.000 1.095 10 F HN 0.489 nan 8.300 nan 0.000 0.574 11 K N -0.329 120.127 120.400 0.093 0.000 2.086 11 K HA -0.291 4.029 4.320 -0.000 0.000 0.169 11 K C 0.829 177.339 176.600 -0.150 0.000 1.526 11 K CA 1.218 57.409 56.287 -0.161 0.000 0.602 11 K CB -1.425 30.841 32.500 -0.390 0.000 0.605 11 K HN 0.143 nan 8.250 nan 0.000 0.921 12 A N 0.366 123.012 122.820 -0.291 0.000 2.574 12 A HA 0.285 4.605 4.320 -0.000 0.000 0.283 12 A C -0.541 176.973 177.584 -0.116 0.000 1.270 12 A CA -0.221 51.714 52.037 -0.170 0.000 0.945 12 A CB -0.156 18.741 19.000 -0.171 0.000 1.127 12 A HN 0.390 nan 8.150 nan 0.000 0.522 13 Y N -0.534 119.764 120.300 -0.004 0.000 2.620 13 Y HA 0.162 4.712 4.550 -0.000 0.000 0.330 13 Y C 1.864 177.750 175.900 -0.024 0.000 1.186 13 Y CA 0.463 58.551 58.100 -0.019 0.000 1.467 13 Y CB 0.865 39.305 38.460 -0.033 0.000 1.262 13 Y HN 0.296 nan 8.280 nan 0.000 0.550 14 G N 2.395 111.287 108.800 0.153 0.000 2.432 14 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 14 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 14 G C 1.170 176.092 174.900 0.038 0.000 1.135 14 G CA 0.619 45.761 45.100 0.070 0.000 0.767 14 G HN 0.690 nan 8.290 nan 0.000 0.550 15 E N 0.387 120.602 120.200 0.026 0.000 2.333 15 E HA 0.114 4.464 4.350 -0.000 0.000 0.198 15 E C 2.139 178.686 176.600 -0.089 0.000 1.007 15 E CA 0.977 57.348 56.400 -0.050 0.000 0.845 15 E CB -0.046 29.587 29.700 -0.111 0.000 0.766 15 E HN 0.425 nan 8.360 nan 0.000 0.507 16 A N -0.271 122.512 122.820 -0.061 0.000 2.538 16 A HA 0.634 4.954 4.320 -0.000 0.000 0.269 16 A C 0.706 178.289 177.584 -0.003 0.000 1.231 16 A CA 0.091 52.035 52.037 -0.154 0.000 0.948 16 A CB 0.265 19.066 19.000 -0.332 0.000 1.110 16 A HN 0.184 nan 8.150 nan 0.000 0.529 17 A N -1.090 121.747 122.820 0.027 0.000 2.257 17 A HA 0.688 5.008 4.320 -0.000 0.000 0.289 17 A C 1.356 178.965 177.584 0.041 0.000 1.095 17 A CA 0.310 52.378 52.037 0.052 0.000 0.836 17 A CB -0.437 18.589 19.000 0.044 0.000 1.111 17 A HN 1.984 nan 8.150 nan 0.000 0.497 18 G N 0.454 109.282 108.800 0.047 0.000 2.594 18 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.297 18 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.297 18 G C 0.799 175.724 174.900 0.042 0.000 1.273 18 G CA 0.997 46.120 45.100 0.039 0.000 0.974 18 G HN 0.878 nan 8.290 nan 0.000 0.552 19 K N 0.497 120.914 120.400 0.028 0.000 2.211 19 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 19 K C 2.726 179.340 176.600 0.022 0.000 1.047 19 K CA 1.636 57.939 56.287 0.026 0.000 0.935 19 K CB -0.238 32.271 32.500 0.015 0.000 0.728 19 K HN 0.445 nan 8.250 nan 0.000 0.452 20 R N -0.340 120.164 120.500 0.007 0.000 2.152 20 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 20 R C 2.081 178.365 176.300 -0.027 0.000 1.117 20 R CA 1.150 57.236 56.100 -0.024 0.000 0.981 20 R CB -0.407 29.866 30.300 -0.045 0.000 0.870 20 R HN 0.221 nan 8.270 nan 0.000 0.451 21 A N 0.720 123.569 122.820 0.048 0.000 1.902 21 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 21 A C 2.387 180.105 177.584 0.223 0.000 1.181 21 A CA 1.417 53.566 52.037 0.187 0.000 0.623 21 A CB -0.470 18.685 19.000 0.258 0.000 0.818 21 A HN 0.108 nan 8.150 nan 0.000 0.443 22 V N -0.003 119.987 119.914 0.127 0.000 2.358 22 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 22 V C 2.381 178.522 176.094 0.077 0.000 1.047 22 V CA 2.189 64.551 62.300 0.103 0.000 1.035 22 V CB -0.857 31.004 31.823 0.064 0.000 0.658 22 V HN 0.627 nan 8.190 nan 0.000 0.452 23 E N -0.129 120.094 120.200 0.039 0.000 2.051 23 E HA -0.256 4.093 4.350 -0.000 0.000 0.192 23 E C 2.149 178.757 176.600 0.014 0.000 0.991 23 E CA 1.449 57.857 56.400 0.013 0.000 0.799 23 E CB -0.254 29.438 29.700 -0.013 0.000 0.748 23 E HN 0.374 nan 8.360 nan 0.000 0.449 24 L N 0.957 122.163 121.223 -0.028 0.000 2.046 24 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 24 L C 2.187 179.128 176.870 0.117 0.000 1.077 24 L CA 1.994 56.792 54.840 -0.069 0.000 0.747 24 L CB -0.721 41.080 42.059 -0.431 0.000 0.896 24 L HN 0.054 nan 8.230 nan 0.000 0.432 25 A N -0.797 122.172 122.820 0.248 0.000 1.902 25 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 25 A C 2.353 180.018 177.584 0.136 0.000 1.181 25 A CA 1.979 54.171 52.037 0.259 0.000 0.623 25 A CB -0.500 18.629 19.000 0.215 0.000 0.818 25 A HN 0.495 nan 8.150 nan 0.000 0.443 26 K N -0.468 119.991 120.400 0.098 0.000 2.097 26 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 26 K C 2.292 178.939 176.600 0.078 0.000 1.050 26 K CA 0.971 57.298 56.287 0.066 0.000 0.938 26 K CB -0.282 32.241 32.500 0.039 0.000 0.718 26 K HN 0.450 nan 8.250 nan 0.000 0.442 27 A N 1.518 124.394 122.820 0.093 0.000 1.902 27 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 27 A C 2.361 180.062 177.584 0.196 0.000 1.181 27 A CA 1.801 53.932 52.037 0.158 0.000 0.623 27 A CB -0.632 18.454 19.000 0.143 0.000 0.818 27 A HN 0.325 nan 8.150 nan 0.000 0.443 28 A N -0.331 122.570 122.820 0.135 0.000 1.902 28 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 28 A C 2.034 179.673 177.584 0.092 0.000 1.181 28 A CA 1.845 53.946 52.037 0.106 0.000 0.623 28 A CB -0.547 18.522 19.000 0.116 0.000 0.818 28 A HN 0.681 nan 8.150 nan 0.000 0.443 29 E N -0.351 119.902 120.200 0.087 0.000 2.077 29 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 29 E C 2.269 178.920 176.600 0.084 0.000 0.989 29 E CA 1.064 57.503 56.400 0.065 0.000 0.800 29 E CB -0.097 29.633 29.700 0.050 0.000 0.746 29 E HN 0.597 nan 8.360 nan 0.000 0.452 30 R N 0.029 120.601 120.500 0.121 0.000 2.070 30 R HA -0.127 4.213 4.340 -0.000 0.000 0.233 30 R C 2.485 178.936 176.300 0.253 0.000 1.137 30 R CA 1.267 57.462 56.100 0.158 0.000 0.945 30 R CB -0.408 29.965 30.300 0.122 0.000 0.845 30 R HN 0.186 nan 8.270 nan 0.000 0.430 31 A N 1.195 124.189 122.820 0.290 0.000 1.908 31 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 31 A C 2.364 179.984 177.584 0.059 0.000 1.181 31 A CA 1.895 54.001 52.037 0.115 0.000 0.627 31 A CB -0.717 18.252 19.000 -0.052 0.000 0.818 31 A HN 0.445 nan 8.150 nan 0.000 0.445 32 A N -0.290 122.563 122.820 0.055 0.000 1.877 32 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 32 A C 2.181 179.786 177.584 0.034 0.000 1.186 32 A CA 1.471 53.525 52.037 0.029 0.000 0.620 32 A CB -0.448 18.564 19.000 0.019 0.000 0.822 32 A HN 0.527 nan 8.150 nan 0.000 0.443 33 R N -0.921 119.608 120.500 0.048 0.000 2.316 33 R HA -0.010 4.330 4.340 -0.000 0.000 0.202 33 R C 1.529 177.858 176.300 0.049 0.000 1.029 33 R CA 1.048 57.172 56.100 0.041 0.000 1.018 33 R CB -0.018 30.305 30.300 0.038 0.000 0.888 33 R HN 0.584 nan 8.270 nan 0.000 0.471 34 E N -0.057 120.183 120.200 0.067 0.000 2.201 34 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 34 E C 1.224 177.848 176.600 0.041 0.000 0.957 34 E CA 0.501 56.944 56.400 0.071 0.000 0.858 34 E CB 0.444 30.223 29.700 0.130 0.000 0.816 34 E HN 0.150 nan 8.360 nan 0.000 0.475 35 L N -1.198 120.041 121.223 0.025 0.000 2.616 35 L HA 0.334 4.674 4.340 -0.000 0.000 0.229 35 L C 1.006 177.881 176.870 0.008 0.000 1.110 35 L CA 0.260 55.105 54.840 0.009 0.000 0.884 35 L CB 0.369 42.423 42.059 -0.008 0.000 1.115 35 L HN 0.259 nan 8.230 nan 0.000 0.481 36 G N 1.320 110.128 108.800 0.013 0.000 2.273 36 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.280 36 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.280 36 G C -0.123 174.781 174.900 0.005 0.000 1.047 36 G CA 0.239 45.345 45.100 0.010 0.000 0.869 36 G HN 0.134 nan 8.290 nan 0.000 0.502 37 V N -0.129 119.786 119.914 0.003 0.000 2.715 37 V HA 0.531 4.651 4.120 -0.000 0.000 0.310 37 V C 0.385 176.475 176.094 -0.007 0.000 1.054 37 V CA -1.045 61.253 62.300 -0.003 0.000 0.928 37 V CB 2.000 33.818 31.823 -0.007 0.000 1.007 37 V HN 0.368 nan 8.190 nan 0.000 0.437 38 N N 3.727 122.420 118.700 -0.011 0.000 2.448 38 N HA 0.298 5.038 4.740 -0.000 0.000 0.250 38 N C -0.804 174.681 175.510 -0.041 0.000 1.136 38 N CA 0.078 53.114 53.050 -0.023 0.000 0.953 38 N CB -0.103 38.373 38.487 -0.018 0.000 1.251 38 N HN 0.561 nan 8.380 nan 0.000 0.502 39 I N 3.166 123.709 120.570 -0.045 0.000 2.321 39 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 39 I C -0.199 175.855 176.117 -0.105 0.000 0.998 39 I CA -0.968 60.298 61.300 -0.056 0.000 1.227 39 I CB 1.408 39.394 38.000 -0.023 0.000 1.368 39 I HN 0.055 nan 8.210 nan 0.000 0.466 40 V N 7.209 127.016 119.914 -0.178 0.000 2.630 40 V HA 0.458 4.578 4.120 -0.000 0.000 0.305 40 V C -0.112 175.820 176.094 -0.270 0.000 1.046 40 V CA -0.713 61.389 62.300 -0.330 0.000 0.934 40 V CB 2.610 34.022 31.823 -0.685 0.000 1.003 40 V HN 0.402 nan 8.190 nan 0.000 0.451 41 V N 2.720 122.453 119.914 -0.302 0.000 2.604 41 V HA 0.822 4.942 4.120 -0.000 0.000 0.305 41 V C -0.050 175.784 176.094 -0.433 0.000 1.043 41 V CA -0.302 61.804 62.300 -0.325 0.000 0.888 41 V CB 1.953 33.644 31.823 -0.221 0.000 0.995 41 V HN 1.013 nan 8.190 nan 0.000 0.429 42 A N 8.127 130.602 122.820 -0.575 0.000 2.709 42 A HA 0.752 5.072 4.320 -0.000 0.000 0.332 42 A C -2.708 174.482 177.584 -0.655 0.000 1.241 42 A CA -1.438 50.352 52.037 -0.412 0.000 0.782 42 A CB 0.721 19.624 19.000 -0.161 0.000 1.109 42 A HN 0.561 nan 8.150 nan 0.000 0.472 43 P HA 0.170 nan 4.420 nan 0.000 0.276 43 P C -0.333 176.900 177.300 -0.112 0.000 1.261 43 P CA -0.401 62.459 63.100 -0.401 0.000 0.800 43 P CB 0.779 32.362 31.700 -0.196 0.000 1.066 44 N N -0.617 118.092 118.700 0.015 0.000 2.415 44 N HA -0.067 4.673 4.740 -0.000 0.000 0.248 44 N C 1.101 176.602 175.510 -0.016 0.000 1.271 44 N CA 0.213 53.221 53.050 -0.071 0.000 0.913 44 N CB -0.607 37.861 38.487 -0.031 0.000 1.129 44 N HN 0.411 nan 8.380 nan 0.000 0.444 45 H N -0.021 119.047 119.070 -0.004 0.000 2.325 45 H HA -0.161 4.395 4.556 -0.000 0.000 0.293 45 H C 1.398 176.730 175.328 0.005 0.000 1.106 45 H CA 1.893 57.939 56.048 -0.004 0.000 1.247 45 H CB -0.105 29.653 29.762 -0.007 0.000 1.359 45 H HN 0.411 nan 8.280 nan 0.000 0.488 46 L N 0.458 121.762 121.223 0.135 0.000 2.191 46 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 46 L C 1.570 178.482 176.870 0.069 0.000 1.103 46 L CA 0.957 55.847 54.840 0.084 0.000 0.769 46 L CB -0.153 41.942 42.059 0.061 0.000 0.908 46 L HN 0.363 nan 8.230 nan 0.000 0.438 47 E N -0.259 119.986 120.200 0.074 0.000 2.481 47 E HA 0.046 4.396 4.350 -0.000 0.000 0.198 47 E C 1.921 178.555 176.600 0.057 0.000 1.027 47 E CA -0.002 56.441 56.400 0.070 0.000 0.900 47 E CB 0.323 30.081 29.700 0.097 0.000 0.993 47 E HN 0.381 nan 8.360 nan 0.000 0.482 48 L N 1.056 122.313 121.223 0.057 0.000 1.989 48 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 48 L C 2.150 179.040 176.870 0.033 0.000 1.071 48 L CA 2.266 57.130 54.840 0.041 0.000 0.749 48 L CB -0.588 41.510 42.059 0.065 0.000 0.890 48 L HN 0.203 nan 8.230 nan 0.000 0.431 49 G N -0.403 108.418 108.800 0.035 0.000 2.433 49 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 49 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 49 G C 1.524 176.441 174.900 0.028 0.000 1.186 49 G CA 0.954 46.071 45.100 0.028 0.000 0.779 49 G HN 0.380 nan 8.290 nan 0.000 0.543 50 L N 0.814 122.057 121.223 0.033 0.000 2.013 50 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 50 L C 2.938 179.830 176.870 0.038 0.000 1.073 50 L CA 1.684 56.545 54.840 0.035 0.000 0.753 50 L CB -0.653 41.430 42.059 0.041 0.000 0.890 50 L HN 0.095 nan 8.230 nan 0.000 0.432 51 V N -0.940 119.000 119.914 0.044 0.000 2.343 51 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 51 V C 2.586 178.697 176.094 0.028 0.000 1.051 51 V CA 1.844 64.171 62.300 0.045 0.000 1.036 51 V CB -0.704 31.145 31.823 0.042 0.000 0.654 51 V HN 0.524 nan 8.190 nan 0.000 0.451 52 S N -0.613 115.099 115.700 0.020 0.000 2.387 52 S HA -0.280 4.190 4.470 -0.000 0.000 0.230 52 S C 1.819 176.431 174.600 0.020 0.000 1.035 52 S CA 1.504 59.715 58.200 0.018 0.000 1.014 52 S CB -0.310 62.902 63.200 0.020 0.000 0.836 52 S HN 0.682 nan 8.310 nan 0.000 0.466 53 Q N -0.086 119.727 119.800 0.021 0.000 2.403 53 Q HA 0.232 4.572 4.340 -0.000 0.000 0.203 53 Q C 1.210 177.223 176.000 0.020 0.000 0.932 53 Q CA 0.189 56.004 55.803 0.019 0.000 0.945 53 Q CB 0.296 29.046 28.738 0.018 0.000 1.045 53 Q HN 0.336 nan 8.270 nan 0.000 0.511 54 S N -0.576 115.138 115.700 0.025 0.000 2.520 54 S HA 0.105 4.575 4.470 -0.000 0.000 0.219 54 S C 0.355 174.971 174.600 0.026 0.000 1.028 54 S CA -0.204 58.012 58.200 0.027 0.000 0.921 54 S CB 0.893 64.114 63.200 0.035 0.000 0.844 54 S HN 0.258 nan 8.310 nan 0.000 0.495 55 V N -1.226 118.703 119.914 0.025 0.000 3.160 55 V HA 0.644 4.764 4.120 -0.000 0.000 0.310 55 V C -0.923 175.180 176.094 0.016 0.000 1.181 55 V CA -0.858 61.456 62.300 0.023 0.000 1.047 55 V CB 1.807 33.648 31.823 0.029 0.000 1.068 55 V HN -0.100 nan 8.190 nan 0.000 0.441 56 D N 0.626 121.034 120.400 0.014 0.000 2.433 56 D HA 0.263 4.903 4.640 -0.000 0.000 0.211 56 D C 0.841 177.144 176.300 0.006 0.000 1.114 56 D CA 0.396 54.403 54.000 0.011 0.000 0.837 56 D CB 0.764 41.571 40.800 0.011 0.000 0.984 56 D HN 0.779 nan 8.370 nan 0.000 0.505 57 I N -0.851 119.719 120.570 0.000 0.000 2.945 57 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 57 I C -2.394 173.706 176.117 -0.029 0.000 1.093 57 I CA -1.976 59.314 61.300 -0.016 0.000 1.336 57 I CB -0.195 37.791 38.000 -0.023 0.000 1.435 57 I HN -0.388 nan 8.210 nan 0.000 0.593 58 P HA 0.156 nan 4.420 nan 0.000 0.268 58 P C -0.949 176.295 177.300 -0.094 0.000 1.204 58 P CA -0.089 62.989 63.100 -0.036 0.000 0.768 58 P CB 0.844 32.520 31.700 -0.040 0.000 0.842 59 V N 5.039 124.961 119.914 0.013 0.000 2.378 59 V HA 0.285 4.405 4.120 -0.000 0.000 0.288 59 V C -0.530 175.681 176.094 0.194 0.000 1.016 59 V CA -0.557 61.741 62.300 -0.003 0.000 0.840 59 V CB 0.497 32.314 31.823 -0.010 0.000 0.994 59 V HN 0.383 nan 8.190 nan 0.000 0.431 60 Y N 2.306 122.553 120.300 -0.089 0.000 2.387 60 Y HA 0.742 5.292 4.550 -0.000 0.000 0.330 60 Y C 0.627 176.490 175.900 -0.061 0.000 1.133 60 Y CA -1.602 56.460 58.100 -0.064 0.000 1.152 60 Y CB 1.698 40.124 38.460 -0.057 0.000 1.215 60 Y HN 0.691 nan 8.280 nan 0.000 0.466 61 A N 2.281 125.176 122.820 0.125 0.000 2.340 61 A HA 0.251 4.571 4.320 -0.000 0.000 0.268 61 A C 0.834 178.477 177.584 0.098 0.000 1.100 61 A CA -0.427 51.676 52.037 0.110 0.000 0.803 61 A CB 0.412 19.474 19.000 0.103 0.000 1.043 61 A HN 0.927 nan 8.150 nan 0.000 0.488 62 Q N 0.333 120.167 119.800 0.057 0.000 2.436 62 Q HA 0.203 4.543 4.340 -0.000 0.000 0.209 62 Q C 0.822 176.853 176.000 0.052 0.000 0.965 62 Q CA 0.893 56.682 55.803 -0.023 0.000 0.910 62 Q CB 0.163 28.772 28.738 -0.215 0.000 0.980 62 Q HN 0.981 nan 8.270 nan 0.000 0.491 63 G N -1.095 107.819 108.800 0.191 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 -2.084 172.912 174.900 0.161 0.000 1.380 63 G CA -0.247 44.954 45.100 0.168 0.000 0.811 63 G HN 0.130 nan 8.290 nan 0.000 0.519 64 A N -0.813 122.047 122.820 0.067 0.000 2.610 64 A HA 0.796 5.116 4.320 -0.000 0.000 0.291 64 A C -0.716 176.866 177.584 -0.004 0.000 1.086 64 A CA 0.524 52.557 52.037 -0.006 0.000 0.677 64 A CB 1.783 20.766 19.000 -0.029 0.000 1.278 64 A HN 1.416 nan 8.150 nan 0.000 0.414 65 D N -0.779 119.604 120.400 -0.028 0.000 2.497 65 D HA 0.314 4.954 4.640 -0.000 0.000 0.256 65 D C -0.488 175.741 176.300 -0.119 0.000 1.273 65 D CA 0.216 54.195 54.000 -0.035 0.000 0.812 65 D CB 0.366 41.187 40.800 0.034 0.000 1.190 65 D HN 0.423 nan 8.370 nan 0.000 0.524 66 V N 0.799 120.626 119.914 -0.145 0.000 2.841 66 V HA 0.217 4.337 4.120 -0.000 0.000 0.310 66 V C 0.639 176.629 176.094 -0.174 0.000 1.090 66 V CA -0.607 61.544 62.300 -0.248 0.000 0.930 66 V CB 2.770 34.340 31.823 -0.422 0.000 1.014 66 V HN -0.116 nan 8.190 nan 0.000 0.425 67 E N 2.147 122.245 120.200 -0.170 0.000 2.016 67 E HA 0.135 4.485 4.350 -0.000 0.000 0.190 67 E C 0.618 177.172 176.600 -0.077 0.000 0.985 67 E CA 1.336 57.673 56.400 -0.104 0.000 0.802 67 E CB 0.178 29.827 29.700 -0.085 0.000 0.762 67 E HN 0.778 nan 8.360 nan 0.000 0.448 68 A N 0.632 123.408 122.820 -0.073 0.000 2.346 68 A HA 0.626 4.946 4.320 -0.000 0.000 0.313 68 A C 0.258 177.875 177.584 0.054 0.000 1.140 68 A CA -0.198 51.834 52.037 -0.009 0.000 0.826 68 A CB 1.128 20.136 19.000 0.013 0.000 1.332 68 A HN 0.187 nan 8.150 nan 0.000 0.457 69 G N -1.357 107.485 108.800 0.071 0.000 2.667 69 G HA2 0.581 4.541 3.960 -0.000 0.000 0.250 69 G HA3 0.581 4.541 3.960 -0.000 0.000 0.250 69 G C 0.482 175.479 174.900 0.161 0.000 1.212 69 G CA 0.599 45.765 45.100 0.110 0.000 0.874 69 G HN 2.112 nan 8.290 nan 0.000 0.561 70 G N -1.636 107.226 108.800 0.104 0.000 2.302 70 G HA2 0.505 4.465 3.960 -0.000 0.000 0.264 70 G HA3 0.505 4.465 3.960 -0.000 0.000 0.264 70 G C -0.207 174.533 174.900 -0.268 0.000 1.335 70 G CA -0.004 45.050 45.100 -0.076 0.000 0.982 70 G HN 1.709 nan 8.290 nan 0.000 0.473 71 A N 0.774 123.293 122.820 -0.502 0.000 3.026 71 A HA 0.572 4.892 4.320 -0.000 0.000 0.272 71 A C 0.019 177.254 177.584 -0.581 0.000 1.782 71 A CA 0.030 51.824 52.037 -0.406 0.000 1.451 71 A CB -0.878 17.968 19.000 -0.256 0.000 1.081 71 A HN 0.724 nan 8.150 nan 0.000 0.611 72 H N 1.327 120.437 119.070 0.067 0.000 2.439 72 H HA 0.135 4.691 4.556 -0.000 0.000 0.230 72 H C -0.258 175.204 175.328 0.223 0.000 1.420 72 H CA -0.407 55.745 56.048 0.173 0.000 1.305 72 H CB -0.148 29.671 29.762 0.095 0.000 1.667 72 H HN 0.407 nan 8.280 nan 0.000 0.515 73 T N 1.402 116.061 114.554 0.174 0.000 2.905 73 T HA 0.148 4.498 4.350 -0.000 0.000 0.299 73 T C 1.231 175.891 174.700 -0.067 0.000 1.024 73 T CA 1.039 63.171 62.100 0.053 0.000 1.151 73 T CB 0.365 69.242 68.868 0.015 0.000 0.987 73 T HN 0.713 nan 8.240 nan 0.000 0.535 74 A N 2.359 125.118 122.820 -0.103 0.000 2.899 74 A HA -0.171 4.149 4.320 -0.000 0.000 0.257 74 A C 0.436 177.810 177.584 -0.351 0.000 1.335 74 A CA 0.941 52.853 52.037 -0.207 0.000 0.924 74 A CB -2.236 16.626 19.000 -0.230 0.000 1.105 74 A HN 0.894 nan 8.150 nan 0.000 0.765 75 H N -1.449 117.622 119.070 0.002 0.000 2.567 75 H HA 0.589 5.145 4.556 -0.000 0.000 0.345 75 H C -0.295 174.982 175.328 -0.085 0.000 1.169 75 H CA -0.215 55.814 56.048 -0.030 0.000 1.227 75 H CB 1.677 31.437 29.762 -0.003 0.000 1.607 75 H HN 0.198 nan 8.280 nan 0.000 0.534 76 V N 2.494 122.399 119.914 -0.016 0.000 2.334 76 V HA 0.137 4.257 4.120 -0.000 0.000 0.281 76 V C 0.273 176.319 176.094 -0.081 0.000 1.016 76 V CA -0.552 61.662 62.300 -0.143 0.000 0.832 76 V CB 1.059 32.635 31.823 -0.411 0.000 0.999 76 V HN 0.806 nan 8.190 nan 0.000 0.439 77 S N 5.247 120.914 115.700 -0.056 0.000 2.565 77 S HA 0.561 5.031 4.470 -0.000 0.000 0.290 77 S C 0.948 175.517 174.600 -0.052 0.000 1.150 77 S CA -0.743 57.421 58.200 -0.060 0.000 1.058 77 S CB 1.453 64.631 63.200 -0.036 0.000 1.032 77 S HN 0.478 nan 8.310 nan 0.000 0.510 78 L N 1.474 122.665 121.223 -0.053 0.000 2.042 78 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 78 L C 2.782 179.634 176.870 -0.030 0.000 1.076 78 L CA 1.695 56.510 54.840 -0.042 0.000 0.749 78 L CB -0.659 41.373 42.059 -0.045 0.000 0.893 78 L HN 0.799 nan 8.230 nan 0.000 0.432 79 E N 0.105 120.291 120.200 -0.023 0.000 2.077 79 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 79 E C 1.897 178.492 176.600 -0.007 0.000 0.989 79 E CA 1.412 57.805 56.400 -0.012 0.000 0.800 79 E CB -0.245 29.453 29.700 -0.003 0.000 0.746 79 E HN 0.595 nan 8.360 nan 0.000 0.452 80 N N 0.549 119.244 118.700 -0.007 0.000 2.188 80 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 80 N C 1.963 177.467 175.510 -0.010 0.000 1.018 80 N CA 0.562 53.609 53.050 -0.005 0.000 0.858 80 N CB -0.044 38.439 38.487 -0.006 0.000 0.989 80 N HN 0.093 nan 8.380 nan 0.000 0.426 81 I N 1.418 121.977 120.570 -0.018 0.000 2.226 81 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 81 I C 2.523 178.637 176.117 -0.004 0.000 1.100 81 I CA 1.167 62.460 61.300 -0.012 0.000 1.374 81 I CB -0.148 37.841 38.000 -0.018 0.000 1.057 81 I HN 0.136 nan 8.210 nan 0.000 0.413 82 K N 1.210 121.605 120.400 -0.008 0.000 2.026 82 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 82 K C 1.929 178.531 176.600 0.002 0.000 1.048 82 K CA 1.658 57.943 56.287 -0.004 0.000 0.929 82 K CB -0.030 32.466 32.500 -0.007 0.000 0.713 82 K HN 0.282 nan 8.250 nan 0.000 0.439 83 E N -0.304 119.897 120.200 0.002 0.000 2.265 83 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 83 E C 1.640 178.244 176.600 0.007 0.000 0.996 83 E CA 0.773 57.175 56.400 0.004 0.000 0.832 83 E CB 0.001 29.704 29.700 0.004 0.000 0.756 83 E HN 0.422 nan 8.360 nan 0.000 0.491 84 A N 0.130 122.954 122.820 0.008 0.000 2.119 84 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 84 A C 1.820 179.413 177.584 0.015 0.000 1.152 84 A CA 1.027 53.071 52.037 0.012 0.000 0.708 84 A CB -0.190 18.817 19.000 0.013 0.000 0.805 84 A HN 0.351 nan 8.150 nan 0.000 0.460 85 G N -2.371 106.437 108.800 0.014 0.000 2.163 85 G HA2 0.030 3.990 3.960 -0.000 0.000 0.213 85 G HA3 0.030 3.990 3.960 -0.000 0.000 0.213 85 G C 0.648 175.563 174.900 0.024 0.000 0.991 85 G CA 0.128 45.239 45.100 0.017 0.000 0.653 85 G HN 1.309 nan 8.290 nan 0.000 0.518 86 G N -0.347 108.469 108.800 0.026 0.000 2.569 86 G HA2 0.515 4.475 3.960 -0.000 0.000 0.249 86 G HA3 0.515 4.475 3.960 -0.000 0.000 0.249 86 G C 0.820 175.747 174.900 0.044 0.000 1.216 86 G CA 0.772 45.898 45.100 0.043 0.000 0.845 86 G HN 0.672 nan 8.290 nan 0.000 0.568 87 S N -0.587 115.170 115.700 0.094 0.000 2.540 87 S HA 0.447 4.917 4.470 -0.000 0.000 0.222 87 S C 0.791 175.370 174.600 -0.036 0.000 1.008 87 S CA 0.274 58.524 58.200 0.082 0.000 0.939 87 S CB 0.667 63.965 63.200 0.164 0.000 0.865 87 S HN 1.172 nan 8.310 nan 0.000 0.499 88 G N 0.294 109.001 108.800 -0.155 0.000 2.548 88 G HA2 0.576 4.536 3.960 -0.000 0.000 0.301 88 G HA3 0.576 4.536 3.960 -0.000 0.000 0.301 88 G C -2.172 172.451 174.900 -0.461 0.000 1.349 88 G CA -0.388 44.295 45.100 -0.696 0.000 0.792 88 G HN 0.241 nan 8.290 nan 0.000 0.481 89 V N -0.314 119.302 119.914 -0.497 0.000 2.969 89 V HA 0.672 4.792 4.120 -0.000 0.000 0.304 89 V C -1.269 174.753 176.094 -0.120 0.000 1.192 89 V CA -0.822 61.372 62.300 -0.177 0.000 0.962 89 V CB 1.807 33.573 31.823 -0.094 0.000 1.045 89 V HN 0.750 nan 8.190 nan 0.000 0.428 90 I N 6.288 126.865 120.570 0.012 0.000 2.437 90 I HA 0.558 4.728 4.170 -0.000 0.000 0.298 90 I C -0.704 175.446 176.117 0.056 0.000 0.984 90 I CA -0.589 60.748 61.300 0.062 0.000 1.214 90 I CB 1.653 39.724 38.000 0.118 0.000 1.365 90 I HN 0.401 nan 8.210 nan 0.000 0.469 91 L N 4.981 126.236 121.223 0.054 0.000 2.409 91 L HA 0.420 4.760 4.340 -0.000 0.000 0.262 91 L C 0.104 177.006 176.870 0.055 0.000 0.992 91 L CA -0.741 54.127 54.840 0.046 0.000 0.817 91 L CB 1.725 43.792 42.059 0.015 0.000 1.350 91 L HN 0.699 nan 8.230 nan 0.000 0.411 92 N N 0.827 119.561 118.700 0.058 0.000 2.776 92 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 92 N C -0.158 175.393 175.510 0.068 0.000 1.111 92 N CA 0.827 53.906 53.050 0.049 0.000 0.711 92 N CB -1.458 37.039 38.487 0.016 0.000 1.065 92 N HN 0.817 nan 8.380 nan 0.000 0.556 93 H N -0.388 118.689 119.070 0.011 0.000 2.871 93 H HA 0.226 4.782 4.556 -0.000 0.000 0.355 93 H C 1.675 177.006 175.328 0.005 0.000 1.092 93 H CA 1.112 57.167 56.048 0.010 0.000 1.420 93 H CB 0.719 30.485 29.762 0.007 0.000 1.400 93 H HN 0.319 nan 8.280 nan 0.000 0.604 94 S N 2.080 117.665 115.700 -0.192 0.000 2.440 94 S HA -0.197 4.273 4.470 -0.000 0.000 0.238 94 S C 1.329 175.998 174.600 0.116 0.000 1.010 94 S CA 1.521 59.701 58.200 -0.034 0.000 0.972 94 S CB -0.125 63.013 63.200 -0.104 0.000 0.774 94 S HN 0.811 nan 8.310 nan 0.000 0.501 95 E N 1.119 121.527 120.200 0.346 0.000 2.481 95 E HA 0.333 4.683 4.350 -0.000 0.000 0.195 95 E C 0.561 177.218 176.600 0.094 0.000 1.047 95 E CA 0.507 57.020 56.400 0.187 0.000 0.867 95 E CB 0.198 29.977 29.700 0.132 0.000 0.858 95 E HN 0.632 nan 8.360 nan 0.000 0.513 96 A N 2.096 124.987 122.820 0.118 0.000 3.453 96 A HA 0.231 4.551 4.320 -0.000 0.000 0.262 96 A C -2.667 174.959 177.584 0.071 0.000 1.026 96 A CA -1.072 51.008 52.037 0.072 0.000 0.938 96 A CB 0.098 19.132 19.000 0.056 0.000 1.246 96 A HN -0.081 nan 8.150 nan 0.000 0.546 97 P HA 0.266 nan 4.420 nan 0.000 0.268 97 P C -0.390 176.925 177.300 0.026 0.000 1.204 97 P CA 0.472 63.592 63.100 0.034 0.000 0.768 97 P CB 0.993 32.706 31.700 0.023 0.000 0.842 98 L N 2.807 124.040 121.223 0.018 0.000 2.334 98 L HA 0.429 4.769 4.340 -0.000 0.000 0.270 98 L C 1.066 177.935 176.870 -0.001 0.000 1.018 98 L CA -1.203 53.642 54.840 0.009 0.000 0.811 98 L CB 1.142 43.204 42.059 0.005 0.000 1.271 98 L HN 0.236 nan 8.230 nan 0.000 0.443 99 K N 0.749 121.145 120.400 -0.006 0.000 2.326 99 K HA 0.037 4.357 4.320 -0.000 0.000 0.275 99 K C 0.768 177.357 176.600 -0.018 0.000 1.018 99 K CA -0.396 55.884 56.287 -0.011 0.000 0.962 99 K CB 1.019 33.511 32.500 -0.014 0.000 0.953 99 K HN 0.355 nan 8.250 nan 0.000 0.475 100 L N 3.855 125.066 121.223 -0.020 0.000 1.989 100 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 100 L C 1.305 178.156 176.870 -0.033 0.000 1.071 100 L CA 2.040 56.864 54.840 -0.027 0.000 0.749 100 L CB -0.598 41.445 42.059 -0.026 0.000 0.890 100 L HN 0.625 nan 8.230 nan 0.000 0.431 101 N N 0.239 118.921 118.700 -0.030 0.000 2.104 101 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 101 N C 1.536 177.023 175.510 -0.039 0.000 1.024 101 N CA 1.696 54.725 53.050 -0.034 0.000 0.853 101 N CB -0.587 37.882 38.487 -0.029 0.000 1.008 101 N HN 0.484 nan 8.380 nan 0.000 0.424 102 D N 0.231 120.608 120.400 -0.037 0.000 2.117 102 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 102 D C 2.045 178.319 176.300 -0.043 0.000 0.982 102 D CA 0.288 54.262 54.000 -0.044 0.000 0.828 102 D CB -0.452 40.323 40.800 -0.042 0.000 0.967 102 D HN 0.095 nan 8.370 nan 0.000 0.464 103 L N 1.197 122.398 121.223 -0.037 0.000 2.043 103 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 103 L C 2.136 178.977 176.870 -0.049 0.000 1.075 103 L CA 1.810 56.627 54.840 -0.038 0.000 0.752 103 L CB -0.840 41.199 42.059 -0.033 0.000 0.891 103 L HN -0.016 nan 8.230 nan 0.000 0.432 104 A N -0.529 122.259 122.820 -0.053 0.000 1.877 104 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 104 A C 2.410 179.958 177.584 -0.060 0.000 1.186 104 A CA 1.958 53.957 52.037 -0.063 0.000 0.620 104 A CB -0.525 18.438 19.000 -0.062 0.000 0.822 104 A HN 0.513 nan 8.150 nan 0.000 0.443 105 R N -0.576 119.892 120.500 -0.054 0.000 2.075 105 R HA 0.023 4.363 4.340 -0.000 0.000 0.232 105 R C 2.075 178.342 176.300 -0.055 0.000 1.126 105 R CA 1.368 57.436 56.100 -0.054 0.000 0.963 105 R CB -0.504 29.764 30.300 -0.054 0.000 0.858 105 R HN 0.496 nan 8.270 nan 0.000 0.435 106 L N 0.144 121.335 121.223 -0.054 0.000 2.046 106 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 106 L C 2.345 179.186 176.870 -0.049 0.000 1.077 106 L CA 0.946 55.755 54.840 -0.052 0.000 0.747 106 L CB -0.450 41.581 42.059 -0.047 0.000 0.896 106 L HN 0.040 nan 8.230 nan 0.000 0.432 107 V N 0.071 119.953 119.914 -0.053 0.000 2.295 107 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 107 V C 2.752 178.809 176.094 -0.063 0.000 1.049 107 V CA 1.901 64.166 62.300 -0.058 0.000 1.024 107 V CB -0.851 30.929 31.823 -0.072 0.000 0.648 107 V HN 0.485 nan 8.190 nan 0.000 0.447 108 A N 0.102 122.883 122.820 -0.065 0.000 1.877 108 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 108 A C 2.228 179.784 177.584 -0.047 0.000 1.186 108 A CA 2.336 54.336 52.037 -0.061 0.000 0.620 108 A CB -0.544 18.421 19.000 -0.058 0.000 0.822 108 A HN 0.476 nan 8.150 nan 0.000 0.443 109 K N 0.278 120.651 120.400 -0.044 0.000 2.063 109 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 109 K C 1.992 178.573 176.600 -0.032 0.000 1.048 109 K CA 1.823 58.088 56.287 -0.038 0.000 0.928 109 K CB -0.651 31.823 32.500 -0.043 0.000 0.713 109 K HN 0.330 nan 8.250 nan 0.000 0.442 110 A N 0.878 123.678 122.820 -0.034 0.000 1.883 110 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 110 A C 2.025 179.607 177.584 -0.004 0.000 1.186 110 A CA 2.181 54.202 52.037 -0.027 0.000 0.624 110 A CB -0.568 18.411 19.000 -0.034 0.000 0.822 110 A HN 0.417 nan 8.150 nan 0.000 0.444 111 K N 0.294 120.693 120.400 -0.001 0.000 2.057 111 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 111 K C 2.289 178.897 176.600 0.015 0.000 1.049 111 K CA 1.657 57.959 56.287 0.025 0.000 0.931 111 K CB -0.252 32.216 32.500 -0.052 0.000 0.714 111 K HN 0.656 nan 8.250 nan 0.000 0.440 112 S N 0.750 116.446 115.700 -0.008 0.000 2.507 112 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 112 S C 1.678 176.277 174.600 -0.002 0.000 0.988 112 S CA 0.755 58.952 58.200 -0.007 0.000 0.944 112 S CB -0.272 62.919 63.200 -0.015 0.000 0.762 112 S HN 0.202 nan 8.310 nan 0.000 0.526 113 L N 0.548 121.770 121.223 -0.002 0.000 2.567 113 L HA 0.360 4.700 4.340 -0.000 0.000 0.225 113 L C 1.821 178.691 176.870 0.001 0.000 1.119 113 L CA 0.398 55.236 54.840 -0.004 0.000 0.871 113 L CB -0.281 41.771 42.059 -0.012 0.000 1.036 113 L HN 0.572 nan 8.230 nan 0.000 0.459 114 G N 0.342 109.149 108.800 0.013 0.000 2.141 114 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.231 114 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.231 114 G C 0.089 174.985 174.900 -0.005 0.000 0.984 114 G CA -0.368 44.741 45.100 0.015 0.000 0.660 114 G HN 0.167 nan 8.290 nan 0.000 0.525 115 L N 0.970 122.185 121.223 -0.013 0.000 2.334 115 L HA 0.451 4.791 4.340 -0.000 0.000 0.277 115 L C 0.008 176.811 176.870 -0.111 0.000 1.075 115 L CA -1.032 53.762 54.840 -0.076 0.000 0.804 115 L CB 0.738 42.747 42.059 -0.083 0.000 1.174 115 L HN -0.014 nan 8.230 nan 0.000 0.438 116 D N 1.528 121.739 120.400 -0.315 0.000 2.341 116 D HA 0.314 4.954 4.640 -0.000 0.000 0.245 116 D C -0.421 175.697 176.300 -0.302 0.000 1.106 116 D CA 0.071 53.756 54.000 -0.525 0.000 0.905 116 D CB 2.132 42.603 40.800 -0.549 0.000 1.202 116 D HN 0.179 nan 8.370 nan 0.000 0.426 117 V N 1.282 121.256 119.914 0.101 0.000 2.577 117 V HA 0.536 4.656 4.120 -0.000 0.000 0.303 117 V C -1.218 174.915 176.094 0.064 0.000 1.042 117 V CA -0.522 61.796 62.300 0.030 0.000 0.872 117 V CB 1.849 33.702 31.823 0.049 0.000 0.998 117 V HN 0.230 nan 8.190 nan 0.000 0.423 118 V N 6.590 126.510 119.914 0.010 0.000 2.448 118 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 118 V C -0.204 175.917 176.094 0.045 0.000 1.025 118 V CA -0.557 61.780 62.300 0.062 0.000 0.859 118 V CB 1.763 33.653 31.823 0.111 0.000 0.988 118 V HN 0.773 nan 8.190 nan 0.000 0.431 119 V N 3.724 123.659 119.914 0.037 0.000 2.417 119 V HA 0.367 4.487 4.120 -0.000 0.000 0.291 119 V C 0.075 176.184 176.094 0.025 0.000 1.024 119 V CA -0.456 61.858 62.300 0.023 0.000 0.861 119 V CB 1.622 33.445 31.823 -0.001 0.000 0.985 119 V HN 1.006 nan 8.190 nan 0.000 0.436 120 C N 4.093 123.406 119.300 0.022 0.000 2.466 120 C HA 0.904 5.364 4.460 -0.000 0.000 0.379 120 C C 0.671 175.646 174.990 -0.025 0.000 1.251 120 C CA -0.357 58.657 59.018 -0.008 0.000 2.263 120 C CB 0.451 28.161 27.740 -0.049 0.000 2.511 120 C HN 1.042 nan 8.230 nan 0.000 0.573 121 A N 3.146 125.945 122.820 -0.034 0.000 2.549 121 A HA 0.770 5.090 4.320 -0.000 0.000 0.297 121 A C -2.411 175.150 177.584 -0.038 0.000 1.061 121 A CA -0.944 51.075 52.037 -0.029 0.000 0.690 121 A CB 1.071 20.065 19.000 -0.011 0.000 1.287 121 A HN 0.494 nan 8.150 nan 0.000 0.402 122 P HA 0.025 nan 4.420 nan 0.000 0.217 122 P C -0.131 177.160 177.300 -0.015 0.000 1.151 122 P CA 1.831 64.913 63.100 -0.031 0.000 0.828 122 P CB 0.016 31.701 31.700 -0.024 0.000 0.788 123 D N -5.080 115.316 120.400 -0.006 0.000 2.752 123 D HA 0.230 4.870 4.640 -0.000 0.000 0.313 123 D C -2.506 173.800 176.300 0.010 0.000 1.225 123 D CA -2.040 51.962 54.000 0.003 0.000 0.976 123 D CB -0.307 40.496 40.800 0.004 0.000 1.443 123 D HN -0.297 nan 8.370 nan 0.000 0.515 124 P HA -0.060 nan 4.420 nan 0.000 0.215 124 P C 1.366 178.679 177.300 0.021 0.000 1.157 124 P CA 1.415 64.528 63.100 0.022 0.000 0.863 124 P CB 0.222 31.936 31.700 0.023 0.000 0.787 125 R N -0.823 119.685 120.500 0.014 0.000 2.081 125 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 125 R C 1.921 178.225 176.300 0.006 0.000 1.131 125 R CA 2.024 58.129 56.100 0.009 0.000 0.960 125 R CB -0.842 29.461 30.300 0.004 0.000 0.856 125 R HN 0.121 nan 8.270 nan 0.000 0.436 126 T N -0.306 114.250 114.554 0.004 0.000 2.904 126 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 126 T C 1.851 176.553 174.700 0.003 0.000 1.059 126 T CA 1.318 63.417 62.100 -0.001 0.000 1.137 126 T CB -0.054 68.810 68.868 -0.005 0.000 0.879 126 T HN 0.192 nan 8.240 nan 0.000 0.467 127 S N 1.195 116.902 115.700 0.013 0.000 2.382 127 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 127 S C 1.898 176.524 174.600 0.044 0.000 1.027 127 S CA 0.611 58.825 58.200 0.024 0.000 0.991 127 S CB -0.383 62.835 63.200 0.030 0.000 0.823 127 S HN 0.285 nan 8.310 nan 0.000 0.469 128 L N 1.882 123.136 121.223 0.052 0.000 2.027 128 L HA 0.028 4.368 4.340 -0.000 0.000 0.206 128 L C 2.336 179.254 176.870 0.080 0.000 1.074 128 L CA 1.914 56.812 54.840 0.096 0.000 0.745 128 L CB -1.048 41.040 42.059 0.047 0.000 0.898 128 L HN 0.234 nan 8.230 nan 0.000 0.433 129 A N -0.371 122.461 122.820 0.018 0.000 1.908 129 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 129 A C 2.451 179.997 177.584 -0.064 0.000 1.181 129 A CA 2.068 54.092 52.037 -0.023 0.000 0.627 129 A CB -1.237 17.749 19.000 -0.023 0.000 0.818 129 A HN 0.594 nan 8.150 nan 0.000 0.445 130 A N -0.311 122.484 122.820 -0.042 0.000 1.898 130 A HA 0.198 4.518 4.320 -0.000 0.000 0.216 130 A C 2.495 180.018 177.584 -0.101 0.000 1.181 130 A CA 1.970 53.971 52.037 -0.060 0.000 0.620 130 A CB -0.990 17.994 19.000 -0.026 0.000 0.819 130 A HN 1.104 nan 8.150 nan 0.000 0.442 131 A N -0.084 122.699 122.820 -0.061 0.000 1.972 131 A HA 0.157 4.477 4.320 -0.000 0.000 0.219 131 A C 2.402 179.696 177.584 -0.482 0.000 1.169 131 A CA 1.891 53.884 52.037 -0.074 0.000 0.635 131 A CB -0.889 18.237 19.000 0.209 0.000 0.810 131 A HN 1.096 nan 8.150 nan 0.000 0.446 132 A N -0.420 121.966 122.820 -0.722 0.000 2.125 132 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 132 A C 1.943 179.148 177.584 -0.632 0.000 1.156 132 A CA 1.232 52.528 52.037 -1.235 0.000 0.671 132 A CB -0.508 18.109 19.000 -0.639 0.000 0.794 132 A HN 0.497 nan 8.150 nan 0.000 0.459 133 L N -1.523 119.478 121.223 -0.370 0.000 2.478 133 L HA 0.139 4.479 4.340 -0.000 0.000 0.223 133 L C 1.574 178.315 176.870 -0.215 0.000 1.140 133 L CA 0.604 55.303 54.840 -0.235 0.000 0.842 133 L CB -0.334 41.633 42.059 -0.153 0.000 0.953 133 L HN 0.577 nan 8.230 nan 0.000 0.452 134 G N 0.241 108.893 108.800 -0.246 0.000 2.164 134 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.212 134 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.212 134 G C -2.249 172.543 174.900 -0.180 0.000 1.031 134 G CA -0.377 44.607 45.100 -0.193 0.000 0.730 134 G HN 0.190 nan 8.290 nan 0.000 0.501 135 P HA 0.272 nan 4.420 nan 0.000 0.278 135 P C 0.744 177.976 177.300 -0.114 0.000 1.258 135 P CA -0.397 62.634 63.100 -0.116 0.000 0.811 135 P CB 0.690 32.365 31.700 -0.040 0.000 1.063 136 H N 0.119 119.179 119.070 -0.017 0.000 2.387 136 H HA 0.060 4.616 4.556 -0.000 0.000 0.299 136 H C 0.812 176.154 175.328 0.024 0.000 1.090 136 H CA 1.505 57.556 56.048 0.005 0.000 1.332 136 H CB 0.081 29.845 29.762 0.002 0.000 1.386 136 H HN 0.512 nan 8.280 nan 0.000 0.516 137 A N 0.280 123.189 122.820 0.147 0.000 2.587 137 A HA 0.506 4.826 4.320 -0.000 0.000 0.293 137 A C -1.327 176.301 177.584 0.073 0.000 1.087 137 A CA -0.479 51.621 52.037 0.105 0.000 0.692 137 A CB 2.204 21.275 19.000 0.117 0.000 1.291 137 A HN 0.008 nan 8.150 nan 0.000 0.407 138 V N 0.916 120.869 119.914 0.064 0.000 2.487 138 V HA 0.701 4.821 4.120 -0.000 0.000 0.298 138 V C 0.055 176.179 176.094 0.050 0.000 1.028 138 V CA 0.113 62.442 62.300 0.049 0.000 0.860 138 V CB 1.489 33.342 31.823 0.048 0.000 0.991 138 V HN 1.668 nan 8.190 nan 0.000 0.427 139 A N 5.877 128.722 122.820 0.041 0.000 2.412 139 A HA 0.589 4.909 4.320 -0.000 0.000 0.334 139 A C -0.380 177.212 177.584 0.013 0.000 1.419 139 A CA -0.341 51.717 52.037 0.036 0.000 0.930 139 A CB 1.002 20.031 19.000 0.048 0.000 1.149 139 A HN 1.044 nan 8.150 nan 0.000 0.515 140 V N 2.704 122.628 119.914 0.017 0.000 2.479 140 V HA 0.248 4.368 4.120 -0.000 0.000 0.281 140 V C 0.093 176.184 176.094 -0.004 0.000 1.031 140 V CA 0.503 62.806 62.300 0.006 0.000 1.038 140 V CB 0.683 32.516 31.823 0.017 0.000 0.981 140 V HN 0.863 nan 8.190 nan 0.000 0.478 141 E N 7.554 127.736 120.200 -0.029 0.000 2.373 141 E HA 0.437 4.787 4.350 -0.000 0.000 0.251 141 E C -2.765 173.806 176.600 -0.048 0.000 0.923 141 E CA -2.070 54.303 56.400 -0.046 0.000 0.798 141 E CB 1.984 31.622 29.700 -0.103 0.000 1.303 141 E HN 0.521 nan 8.360 nan 0.000 0.412 142 P HA 0.035 nan 4.420 nan 0.000 0.265 142 P C -2.253 175.031 177.300 -0.026 0.000 1.222 142 P CA -0.973 62.117 63.100 -0.015 0.000 0.767 142 P CB 0.746 32.448 31.700 0.004 0.000 0.801 143 P HA -0.238 nan 4.420 nan 0.000 0.215 143 P C 1.066 178.358 177.300 -0.014 0.000 1.157 143 P CA 1.597 64.679 63.100 -0.030 0.000 0.874 143 P CB -0.077 31.608 31.700 -0.025 0.000 0.790 144 E N -0.356 119.837 120.200 -0.010 0.000 2.209 144 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 144 E C 1.735 178.321 176.600 -0.023 0.000 0.993 144 E CA 0.934 57.328 56.400 -0.010 0.000 0.819 144 E CB -1.269 28.428 29.700 -0.005 0.000 0.745 144 E HN 0.290 nan 8.360 nan 0.000 0.477 145 L N 0.620 121.826 121.223 -0.028 0.000 2.558 145 L HA 0.192 4.532 4.340 -0.000 0.000 0.225 145 L C 0.580 177.428 176.870 -0.037 0.000 1.128 145 L CA -0.220 54.587 54.840 -0.055 0.000 0.868 145 L CB -0.204 41.821 42.059 -0.057 0.000 1.006 145 L HN 0.106 nan 8.230 nan 0.000 0.454 146 I N 1.072 121.637 120.570 -0.008 0.000 2.662 146 I HA -0.018 4.152 4.170 -0.000 0.000 0.285 146 I C 1.535 177.672 176.117 0.032 0.000 1.161 146 I CA 0.845 62.160 61.300 0.025 0.000 1.415 146 I CB 0.231 38.262 38.000 0.052 0.000 1.385 146 I HN 0.367 nan 8.210 nan 0.000 0.552 147 G N 4.282 113.109 108.800 0.045 0.000 2.245 147 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.264 147 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.264 147 G C 1.027 175.929 174.900 0.002 0.000 0.985 147 G CA 0.817 45.946 45.100 0.049 0.000 0.625 147 G HN 0.718 nan 8.290 nan 0.000 0.536 148 T N -1.756 112.779 114.554 -0.031 0.000 2.995 148 T HA 0.355 4.705 4.350 -0.000 0.000 0.269 148 T C 2.690 177.333 174.700 -0.095 0.000 1.091 148 T CA 1.907 63.966 62.100 -0.068 0.000 1.128 148 T CB -0.191 68.612 68.868 -0.108 0.000 0.891 148 T HN 2.321 nan 8.240 nan 0.000 0.492 149 G N 1.584 110.330 108.800 -0.089 0.000 2.179 149 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 149 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 149 G C 0.329 175.131 174.900 -0.163 0.000 0.977 149 G CA 0.023 45.070 45.100 -0.088 0.000 0.641 149 G HN 0.633 nan 8.290 nan 0.000 0.533 150 R N 1.171 121.479 120.500 -0.321 0.000 3.235 150 R HA 0.616 4.956 4.340 -0.000 0.000 0.232 150 R C 1.099 177.126 176.300 -0.455 0.000 1.475 150 R CA 0.380 56.014 56.100 -0.776 0.000 1.405 150 R CB 0.362 29.917 30.300 -1.242 0.000 1.266 150 R HN 0.701 nan 8.270 nan 0.000 0.650 151 A N 1.290 124.059 122.820 -0.086 0.000 2.608 151 A HA -0.117 4.203 4.320 -0.000 0.000 0.246 151 A C 1.593 179.275 177.584 0.163 0.000 0.998 151 A CA 0.299 52.378 52.037 0.071 0.000 0.796 151 A CB 0.229 19.300 19.000 0.120 0.000 0.895 151 A HN 0.598 nan 8.150 nan 0.000 0.508 152 V N 3.298 123.266 119.914 0.091 0.000 2.469 152 V HA -0.218 3.902 4.120 -0.000 0.000 0.251 152 V C 2.416 178.577 176.094 0.111 0.000 1.064 152 V CA 3.087 65.446 62.300 0.098 0.000 1.066 152 V CB -0.628 31.227 31.823 0.053 0.000 0.667 152 V HN 1.268 nan 8.190 nan 0.000 0.461 153 S N -0.503 115.254 115.700 0.095 0.000 2.474 153 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 153 S C 1.923 176.565 174.600 0.071 0.000 0.997 153 S CA 1.100 59.342 58.200 0.070 0.000 0.949 153 S CB -0.327 62.905 63.200 0.053 0.000 0.766 153 S HN 0.713 nan 8.310 nan 0.000 0.517 154 R N -0.996 119.583 120.500 0.131 0.000 2.164 154 R HA 0.262 4.602 4.340 -0.000 0.000 0.198 154 R C 1.265 177.528 176.300 -0.061 0.000 1.028 154 R CA 0.614 56.740 56.100 0.045 0.000 1.083 154 R CB -0.133 30.221 30.300 0.089 0.000 1.026 154 R HN 0.444 nan 8.270 nan 0.000 0.514 155 Y N 0.140 120.443 120.300 0.006 0.000 2.509 155 Y HA 0.246 4.796 4.550 0.000 0.000 0.270 155 Y C 1.005 176.908 175.900 0.005 0.000 1.103 155 Y CA 0.414 58.518 58.100 0.006 0.000 1.278 155 Y CB 0.537 39.001 38.460 0.006 0.000 1.087 155 Y HN -0.221 nan 8.280 nan 0.000 0.542 156 K N 0.502 120.988 120.400 0.144 0.000 3.365 156 K HA 0.189 4.509 4.320 -0.000 0.000 0.187 156 K C -2.395 174.238 176.600 0.054 0.000 1.062 156 K CA -1.050 55.286 56.287 0.082 0.000 0.882 156 K CB 0.671 33.218 32.500 0.079 0.000 0.750 156 K HN -0.124 nan 8.250 nan 0.000 0.479 157 P HA -0.197 nan 4.420 nan 0.000 0.219 157 P C 0.267 177.580 177.300 0.023 0.000 1.146 157 P CA 1.335 64.453 63.100 0.029 0.000 0.808 157 P CB 0.425 32.135 31.700 0.016 0.000 0.779 158 E N 0.979 121.191 120.200 0.020 0.000 2.118 158 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 158 E C 2.330 178.942 176.600 0.021 0.000 0.992 158 E CA 1.544 57.954 56.400 0.017 0.000 0.804 158 E CB -1.425 28.284 29.700 0.015 0.000 0.741 158 E HN 0.265 nan 8.360 nan 0.000 0.458 159 A N 1.118 123.953 122.820 0.025 0.000 1.858 159 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 159 A C 2.292 179.891 177.584 0.025 0.000 1.190 159 A CA 1.424 53.476 52.037 0.024 0.000 0.617 159 A CB -0.740 18.275 19.000 0.026 0.000 0.827 159 A HN 0.200 nan 8.150 nan 0.000 0.443 160 I N -0.533 120.053 120.570 0.027 0.000 2.076 160 I HA -0.252 3.918 4.170 -0.000 0.000 0.237 160 I C 2.415 178.547 176.117 0.026 0.000 1.059 160 I CA 1.541 62.858 61.300 0.028 0.000 1.317 160 I CB -0.719 37.298 38.000 0.029 0.000 1.037 160 I HN 0.164 nan 8.210 nan 0.000 0.398 161 V N 0.972 120.900 119.914 0.022 0.000 2.250 161 V HA -0.381 3.739 4.120 -0.000 0.000 0.250 161 V C 2.542 178.648 176.094 0.020 0.000 1.060 161 V CA 2.552 64.864 62.300 0.019 0.000 1.030 161 V CB -0.790 31.042 31.823 0.014 0.000 0.643 161 V HN 0.553 nan 8.190 nan 0.000 0.445 162 E N -0.699 119.513 120.200 0.021 0.000 2.204 162 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 162 E C 2.127 178.744 176.600 0.029 0.000 0.989 162 E CA 1.610 58.024 56.400 0.022 0.000 0.824 162 E CB -0.067 29.645 29.700 0.021 0.000 0.756 162 E HN 0.661 nan 8.360 nan 0.000 0.477 163 T N 0.131 114.704 114.554 0.031 0.000 2.770 163 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 163 T C 1.872 176.599 174.700 0.045 0.000 1.039 163 T CA 1.060 63.183 62.100 0.040 0.000 1.142 163 T CB -0.124 68.766 68.868 0.037 0.000 0.868 163 T HN 0.026 nan 8.240 nan 0.000 0.435 164 V N 1.425 121.362 119.914 0.038 0.000 2.453 164 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 164 V C 2.649 178.761 176.094 0.030 0.000 1.068 164 V CA 2.030 64.351 62.300 0.036 0.000 1.070 164 V CB -1.125 30.715 31.823 0.028 0.000 0.664 164 V HN 0.616 nan 8.190 nan 0.000 0.461 165 G N -1.008 107.808 108.800 0.026 0.000 2.417 165 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.212 165 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.212 165 G C 1.550 176.465 174.900 0.025 0.000 1.187 165 G CA 0.439 45.550 45.100 0.017 0.000 0.804 165 G HN 0.422 nan 8.290 nan 0.000 0.534 166 L N 0.373 121.625 121.223 0.049 0.000 2.042 166 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 166 L C 3.017 179.956 176.870 0.115 0.000 1.076 166 L CA 0.708 55.604 54.840 0.093 0.000 0.749 166 L CB -0.393 41.715 42.059 0.082 0.000 0.893 166 L HN 0.102 nan 8.230 nan 0.000 0.432 167 V N -0.340 119.628 119.914 0.090 0.000 2.244 167 V HA -0.270 3.850 4.120 -0.000 0.000 0.244 167 V C 2.599 178.723 176.094 0.050 0.000 1.042 167 V CA 2.001 64.368 62.300 0.110 0.000 1.006 167 V CB -0.670 31.225 31.823 0.120 0.000 0.641 167 V HN 0.645 nan 8.190 nan 0.000 0.446 168 S N 0.275 115.991 115.700 0.028 0.000 2.465 168 S HA -0.255 4.215 4.470 -0.000 0.000 0.241 168 S C 1.973 176.534 174.600 -0.065 0.000 1.000 168 S CA 1.706 59.904 58.200 -0.003 0.000 0.964 168 S CB -0.535 62.666 63.200 0.001 0.000 0.763 168 S HN 0.574 nan 8.310 nan 0.000 0.512 169 R N -0.514 119.928 120.500 -0.097 0.000 2.246 169 R HA 0.137 4.477 4.340 -0.000 0.000 0.199 169 R C 1.905 177.928 176.300 -0.461 0.000 0.984 169 R CA 0.813 56.778 56.100 -0.225 0.000 1.015 169 R CB 0.034 30.216 30.300 -0.196 0.000 0.930 169 R HN 0.573 nan 8.270 nan 0.000 0.475 170 H N -2.214 116.612 119.070 -0.407 0.000 2.381 170 H HA 0.131 4.687 4.556 -0.000 0.000 0.252 170 H C -0.248 174.447 175.328 -1.054 0.000 0.920 170 H CA 0.495 56.023 56.048 -0.867 0.000 1.100 170 H CB 0.690 29.645 29.762 -1.344 0.000 1.435 170 H HN 0.021 nan 8.280 nan 0.000 0.454 171 F N 2.339 122.364 119.950 0.125 0.000 2.564 171 F HA 0.288 4.815 4.527 0.000 0.000 0.329 171 F C -1.860 173.962 175.800 0.038 0.000 1.458 171 F CA -1.778 56.259 58.000 0.061 0.000 1.117 171 F CB 1.163 40.191 39.000 0.046 0.000 1.383 171 F HN -0.042 nan 8.300 nan 0.000 0.571 172 P HA -0.220 nan 4.420 nan 0.000 0.222 172 P C 0.652 177.998 177.300 0.076 0.000 1.142 172 P CA 1.519 64.653 63.100 0.058 0.000 0.788 172 P CB 0.268 31.977 31.700 0.015 0.000 0.767 173 E N -0.095 120.161 120.200 0.094 0.000 2.150 173 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 173 E C 0.813 177.458 176.600 0.076 0.000 0.985 173 E CA 0.320 56.763 56.400 0.072 0.000 0.814 173 E CB -1.294 28.439 29.700 0.056 0.000 0.752 173 E HN 0.103 nan 8.360 nan 0.000 0.466 174 V N 2.268 122.243 119.914 0.101 0.000 2.415 174 V HA 0.059 4.179 4.120 -0.000 0.000 0.267 174 V C 0.468 176.617 176.094 0.092 0.000 1.042 174 V CA -0.203 62.153 62.300 0.093 0.000 1.000 174 V CB 0.714 32.607 31.823 0.116 0.000 1.015 174 V HN 0.097 nan 8.190 nan 0.000 0.478 175 S N 3.822 119.574 115.700 0.087 0.000 2.608 175 S HA 0.514 4.984 4.470 -0.000 0.000 0.261 175 S C -0.080 174.565 174.600 0.076 0.000 1.314 175 S CA -0.429 57.819 58.200 0.079 0.000 0.992 175 S CB 1.433 64.682 63.200 0.082 0.000 0.935 175 S HN 0.516 nan 8.310 nan 0.000 0.564 176 V N 2.259 122.212 119.914 0.066 0.000 2.638 176 V HA 0.583 4.703 4.120 -0.000 0.000 0.306 176 V C -0.160 175.967 176.094 0.054 0.000 1.052 176 V CA -0.619 61.717 62.300 0.060 0.000 0.885 176 V CB 1.305 33.160 31.823 0.054 0.000 0.999 176 V HN 0.809 nan 8.190 nan 0.000 0.424 177 I N 1.076 121.678 120.570 0.054 0.000 3.457 177 I HA 0.944 5.114 4.170 -0.000 0.000 0.307 177 I C -0.492 175.651 176.117 0.043 0.000 1.138 177 I CA -0.607 60.723 61.300 0.050 0.000 0.974 177 I CB 2.559 40.593 38.000 0.057 0.000 1.324 177 I HN 0.567 nan 8.210 nan 0.000 0.485 178 T N -0.526 114.052 114.554 0.041 0.000 2.792 178 T HA 0.809 5.159 4.350 -0.000 0.000 0.303 178 T C -0.837 173.885 174.700 0.037 0.000 1.310 178 T CA -0.134 61.987 62.100 0.035 0.000 1.007 178 T CB 1.822 70.710 68.868 0.034 0.000 1.335 178 T HN 1.317 nan 8.240 nan 0.000 0.504 179 G N 0.159 108.977 108.800 0.031 0.000 2.559 179 G HA2 0.824 4.784 3.960 -0.000 0.000 0.291 179 G HA3 0.824 4.784 3.960 -0.000 0.000 0.291 179 G C -0.919 173.997 174.900 0.027 0.000 1.424 179 G CA 0.096 45.218 45.100 0.037 0.000 0.786 179 G HN 1.819 nan 8.290 nan 0.000 0.485 180 A N -1.840 121.001 122.820 0.034 0.000 2.435 180 A HA 0.506 4.826 4.320 -0.000 0.000 0.686 180 A C 1.506 179.094 177.584 0.006 0.000 0.138 180 A CA 1.150 53.200 52.037 0.022 0.000 0.025 180 A CB -1.246 17.756 19.000 0.003 0.000 3.973 180 A HN 3.007 nan 8.150 nan 0.000 0.548 181 G N 0.561 109.358 108.800 -0.005 0.000 2.212 181 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.266 181 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.266 181 G C 0.300 175.195 174.900 -0.008 0.000 0.978 181 G CA 0.402 45.480 45.100 -0.037 0.000 0.632 181 G HN 2.027 nan 8.290 nan 0.000 0.537 182 I N 2.064 122.644 120.570 0.016 0.000 2.664 182 I HA 0.177 4.347 4.170 -0.000 0.000 0.284 182 I C 1.399 177.523 176.117 0.013 0.000 1.154 182 I CA 1.232 62.546 61.300 0.023 0.000 1.402 182 I CB 0.180 38.197 38.000 0.029 0.000 1.395 182 I HN 0.696 nan 8.210 nan 0.000 0.545 183 E N 3.735 123.942 120.200 0.011 0.000 2.500 183 E HA 0.111 4.461 4.350 -0.000 0.000 0.217 183 E C 0.255 176.854 176.600 -0.002 0.000 0.848 183 E CA -0.251 56.149 56.400 -0.000 0.000 1.217 183 E CB 0.524 30.220 29.700 -0.006 0.000 1.217 183 E HN 0.536 nan 8.360 nan 0.000 0.573 184 S N -0.540 115.163 115.700 0.006 0.000 2.671 184 S HA 0.576 5.046 4.470 -0.000 0.000 0.299 184 S C 1.139 175.740 174.600 0.001 0.000 1.116 184 S CA -0.401 57.800 58.200 0.001 0.000 0.912 184 S CB 1.352 64.556 63.200 0.007 0.000 1.130 184 S HN 0.094 nan 8.310 nan 0.000 0.501 185 G N 0.376 109.172 108.800 -0.007 0.000 2.448 185 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.219 185 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.219 185 G C 0.755 175.656 174.900 0.001 0.000 1.127 185 G CA 0.772 45.867 45.100 -0.008 0.000 0.766 185 G HN 0.790 nan 8.290 nan 0.000 0.552 186 D N 1.070 121.473 120.400 0.005 0.000 2.117 186 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 186 D C 1.864 178.175 176.300 0.018 0.000 0.982 186 D CA 0.904 54.910 54.000 0.010 0.000 0.828 186 D CB -0.131 40.676 40.800 0.012 0.000 0.967 186 D HN 0.211 nan 8.370 nan 0.000 0.464 187 D N 0.700 121.115 120.400 0.024 0.000 2.123 187 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 187 D C 2.381 178.698 176.300 0.028 0.000 0.992 187 D CA 0.545 54.566 54.000 0.036 0.000 0.833 187 D CB -0.121 40.703 40.800 0.041 0.000 0.954 187 D HN 0.084 nan 8.370 nan 0.000 0.455 188 V N 1.998 121.923 119.914 0.019 0.000 2.223 188 V HA -0.266 3.854 4.120 -0.000 0.000 0.244 188 V C 2.705 178.808 176.094 0.015 0.000 1.045 188 V CA 1.985 64.295 62.300 0.016 0.000 1.000 188 V CB -1.064 30.764 31.823 0.008 0.000 0.635 188 V HN 0.177 nan 8.190 nan 0.000 0.445 189 A N 0.102 122.928 122.820 0.010 0.000 1.971 189 A HA -0.270 4.050 4.320 -0.000 0.000 0.222 189 A C 2.344 179.935 177.584 0.012 0.000 1.182 189 A CA 2.692 54.734 52.037 0.009 0.000 0.649 189 A CB -0.875 18.128 19.000 0.005 0.000 0.818 189 A HN 0.683 nan 8.150 nan 0.000 0.458 190 A N -0.817 122.012 122.820 0.015 0.000 2.014 190 A HA 0.309 4.629 4.320 -0.000 0.000 0.218 190 A C 2.422 180.018 177.584 0.020 0.000 1.163 190 A CA 1.687 53.734 52.037 0.016 0.000 0.652 190 A CB -0.772 18.239 19.000 0.019 0.000 0.808 190 A HN 1.012 nan 8.150 nan 0.000 0.449 191 A N 0.201 123.036 122.820 0.024 0.000 1.855 191 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 191 A C 2.127 179.724 177.584 0.022 0.000 1.191 191 A CA 1.380 53.433 52.037 0.026 0.000 0.613 191 A CB -0.687 18.330 19.000 0.029 0.000 0.829 191 A HN 0.442 nan 8.150 nan 0.000 0.442 192 L N -0.805 120.430 121.223 0.019 0.000 2.013 192 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 192 L C 2.824 179.703 176.870 0.015 0.000 1.073 192 L CA 1.784 56.635 54.840 0.017 0.000 0.753 192 L CB -0.622 41.445 42.059 0.014 0.000 0.890 192 L HN 0.372 nan 8.230 nan 0.000 0.432 193 R N 0.070 120.578 120.500 0.013 0.000 2.159 193 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 193 R C 1.959 178.265 176.300 0.011 0.000 1.131 193 R CA 1.033 57.139 56.100 0.010 0.000 0.982 193 R CB -0.360 29.944 30.300 0.007 0.000 0.868 193 R HN 0.396 nan 8.270 nan 0.000 0.453 194 L N -0.428 120.803 121.223 0.014 0.000 2.627 194 L HA 0.129 4.469 4.340 -0.000 0.000 0.233 194 L C 1.090 177.970 176.870 0.017 0.000 1.144 194 L CA 0.422 55.271 54.840 0.015 0.000 0.892 194 L CB 0.323 42.393 42.059 0.018 0.000 1.039 194 L HN 0.457 nan 8.230 nan 0.000 0.442 195 G N -0.920 107.890 108.800 0.017 0.000 2.179 195 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 195 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 195 G C 0.371 175.286 174.900 0.024 0.000 0.990 195 G CA 0.010 45.121 45.100 0.019 0.000 0.646 195 G HN 0.209 nan 8.290 nan 0.000 0.517 196 T N 0.532 115.101 114.554 0.026 0.000 2.899 196 T HA 0.490 4.840 4.350 -0.000 0.000 0.295 196 T C 1.302 176.020 174.700 0.030 0.000 1.033 196 T CA -0.096 62.022 62.100 0.030 0.000 1.084 196 T CB 0.668 69.555 68.868 0.030 0.000 0.979 196 T HN 0.204 nan 8.240 nan 0.000 0.532 197 R N 1.375 121.896 120.500 0.036 0.000 2.507 197 R HA 0.369 4.709 4.340 -0.000 0.000 0.298 197 R C 0.650 176.971 176.300 0.035 0.000 0.999 197 R CA -0.215 55.906 56.100 0.035 0.000 1.082 197 R CB 0.653 30.979 30.300 0.043 0.000 1.246 197 R HN 0.808 nan 8.270 nan 0.000 0.553 198 G N -0.428 108.392 108.800 0.034 0.000 2.324 198 G HA2 0.212 4.172 3.960 -0.000 0.000 0.293 198 G HA3 0.212 4.172 3.960 -0.000 0.000 0.293 198 G C -1.863 173.057 174.900 0.033 0.000 1.297 198 G CA -0.614 44.505 45.100 0.031 0.000 0.853 198 G HN -0.068 nan 8.290 nan 0.000 0.535 199 V N -0.202 119.730 119.914 0.030 0.000 3.049 199 V HA 0.793 4.913 4.120 -0.000 0.000 0.309 199 V C -1.221 174.897 176.094 0.040 0.000 1.148 199 V CA -0.777 61.543 62.300 0.034 0.000 0.990 199 V CB 2.025 33.865 31.823 0.028 0.000 1.039 199 V HN 1.078 nan 8.190 nan 0.000 0.430 200 L N 5.980 127.234 121.223 0.051 0.000 2.356 200 L HA 0.918 5.258 4.340 -0.000 0.000 0.277 200 L C -1.132 175.782 176.870 0.074 0.000 0.996 200 L CA -0.206 54.675 54.840 0.067 0.000 0.822 200 L CB 1.389 43.499 42.059 0.086 0.000 1.256 200 L HN 0.624 nan 8.230 nan 0.000 0.413 201 L N 3.309 124.582 121.223 0.082 0.000 2.568 201 L HA 1.080 5.420 4.340 -0.000 0.000 0.257 201 L C -0.426 176.514 176.870 0.118 0.000 1.024 201 L CA 0.207 55.100 54.840 0.088 0.000 0.854 201 L CB 1.351 43.444 42.059 0.058 0.000 1.460 201 L HN 0.513 nan 8.230 nan 0.000 0.409 202 A N 0.307 123.204 122.820 0.128 0.000 1.848 202 A HA 0.366 4.686 4.320 -0.000 0.000 0.184 202 A C 1.595 179.229 177.584 0.082 0.000 1.946 202 A CA 0.845 52.986 52.037 0.174 0.000 1.093 202 A CB -0.654 18.513 19.000 0.279 0.000 1.014 202 A HN 0.753 nan 8.150 nan 0.000 0.638 203 S N 1.048 116.781 115.700 0.054 0.000 2.414 203 S HA -0.287 4.183 4.470 -0.000 0.000 0.238 203 S C 2.276 176.807 174.600 -0.115 0.000 1.055 203 S CA 2.386 60.524 58.200 -0.105 0.000 1.174 203 S CB -0.899 62.273 63.200 -0.046 0.000 1.087 203 S HN 1.126 nan 8.310 nan 0.000 0.428 204 A N 1.532 124.319 122.820 -0.054 0.000 1.915 204 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 204 A C 2.361 179.908 177.584 -0.063 0.000 1.198 204 A CA 2.564 54.571 52.037 -0.051 0.000 0.647 204 A CB -1.329 17.656 19.000 -0.024 0.000 0.825 204 A HN 0.645 nan 8.150 nan 0.000 0.456 205 A N -1.184 121.607 122.820 -0.047 0.000 1.855 205 A HA 0.122 4.442 4.320 -0.000 0.000 0.213 205 A C 2.221 179.740 177.584 -0.109 0.000 1.195 205 A CA 1.529 53.534 52.037 -0.054 0.000 0.610 205 A CB -0.996 18.000 19.000 -0.006 0.000 0.837 205 A HN 0.470 nan 8.150 nan 0.000 0.444 206 V N 0.320 120.148 119.914 -0.142 0.000 2.392 206 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 206 V C 2.002 177.941 176.094 -0.258 0.000 1.059 206 V CA 2.339 64.496 62.300 -0.238 0.000 1.051 206 V CB -0.633 31.034 31.823 -0.260 0.000 0.658 206 V HN 0.529 nan 8.190 nan 0.000 0.455 207 K N -0.131 120.116 120.400 -0.255 0.000 2.387 207 K HA 0.385 4.705 4.320 -0.000 0.000 0.198 207 K C 0.637 177.156 176.600 -0.136 0.000 1.022 207 K CA 0.104 56.261 56.287 -0.217 0.000 1.128 207 K CB 0.449 32.797 32.500 -0.253 0.000 0.853 207 K HN 0.438 nan 8.250 nan 0.000 0.523 208 A N 1.537 124.289 122.820 -0.113 0.000 2.445 208 A HA 0.047 4.367 4.320 -0.000 0.000 0.242 208 A C 0.746 178.292 177.584 -0.064 0.000 1.075 208 A CA -0.027 51.964 52.037 -0.077 0.000 0.777 208 A CB 0.412 19.374 19.000 -0.064 0.000 1.013 208 A HN 0.215 nan 8.150 nan 0.000 0.493 209 K N 0.210 120.582 120.400 -0.046 0.000 2.155 209 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 209 K C -0.150 176.437 176.600 -0.022 0.000 1.052 209 K CA 1.262 57.528 56.287 -0.035 0.000 0.948 209 K CB 0.199 32.683 32.500 -0.027 0.000 0.728 209 K HN 0.697 nan 8.250 nan 0.000 0.448 210 D N -0.145 120.247 120.400 -0.014 0.000 2.412 210 D HA 0.169 4.809 4.640 -0.000 0.000 0.276 210 D C -2.253 174.055 176.300 0.014 0.000 1.196 210 D CA -2.420 51.588 54.000 0.013 0.000 0.905 210 D CB 1.340 42.156 40.800 0.027 0.000 1.081 210 D HN -0.220 nan 8.370 nan 0.000 0.502 211 P HA -0.227 nan 4.420 nan 0.000 0.214 211 P C 1.260 178.580 177.300 0.033 0.000 1.169 211 P CA 1.171 64.272 63.100 0.001 0.000 0.908 211 P CB -0.012 31.683 31.700 -0.009 0.000 0.791 212 Y N 0.562 120.847 120.300 -0.026 0.000 2.081 212 Y HA -0.304 4.246 4.550 -0.000 0.000 0.280 212 Y C 2.370 178.262 175.900 -0.013 0.000 1.163 212 Y CA 2.069 60.160 58.100 -0.015 0.000 1.135 212 Y CB -1.233 37.219 38.460 -0.013 0.000 0.970 212 Y HN -0.111 nan 8.280 nan 0.000 0.498 213 A N 0.018 122.791 122.820 -0.079 0.000 1.908 213 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 213 A C 2.200 179.683 177.584 -0.168 0.000 1.181 213 A CA 2.186 54.126 52.037 -0.162 0.000 0.627 213 A CB -0.780 18.217 19.000 -0.003 0.000 0.818 213 A HN 0.448 nan 8.150 nan 0.000 0.445 214 K N 0.139 120.479 120.400 -0.100 0.000 2.097 214 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 214 K C 1.567 178.107 176.600 -0.100 0.000 1.050 214 K CA 1.459 57.697 56.287 -0.082 0.000 0.938 214 K CB -0.522 31.944 32.500 -0.056 0.000 0.718 214 K HN 0.519 nan 8.250 nan 0.000 0.442 215 I N -0.249 120.248 120.570 -0.122 0.000 2.315 215 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 215 I C 1.926 177.951 176.117 -0.154 0.000 1.117 215 I CA 0.643 61.878 61.300 -0.109 0.000 1.404 215 I CB -0.100 37.854 38.000 -0.076 0.000 1.071 215 I HN -0.073 nan 8.210 nan 0.000 0.419 216 V N 0.766 120.516 119.914 -0.273 0.000 2.343 216 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 216 V C 2.521 178.526 176.094 -0.148 0.000 1.051 216 V CA 2.087 64.229 62.300 -0.263 0.000 1.036 216 V CB -0.612 30.962 31.823 -0.414 0.000 0.654 216 V HN 0.504 nan 8.190 nan 0.000 0.451 217 E N 0.086 120.209 120.200 -0.128 0.000 2.058 217 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 217 E C 2.223 178.790 176.600 -0.056 0.000 0.997 217 E CA 1.620 57.974 56.400 -0.077 0.000 0.801 217 E CB -0.130 29.533 29.700 -0.063 0.000 0.746 217 E HN 0.578 nan 8.360 nan 0.000 0.450 218 L N 0.171 121.361 121.223 -0.055 0.000 2.093 218 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 218 L C 2.605 179.457 176.870 -0.030 0.000 1.085 218 L CA 1.116 55.936 54.840 -0.034 0.000 0.755 218 L CB -0.302 41.741 42.059 -0.027 0.000 0.904 218 L HN 0.175 nan 8.230 nan 0.000 0.435 219 A N -0.623 122.171 122.820 -0.043 0.000 2.072 219 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 219 A C 2.292 179.858 177.584 -0.031 0.000 1.156 219 A CA 0.800 52.817 52.037 -0.034 0.000 0.701 219 A CB -0.252 18.724 19.000 -0.041 0.000 0.816 219 A HN 0.244 nan 8.150 nan 0.000 0.458 220 K N 0.136 120.513 120.400 -0.039 0.000 2.089 220 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 220 K C -1.074 175.516 176.600 -0.017 0.000 1.048 220 K CA 1.971 58.240 56.287 -0.030 0.000 0.926 220 K CB -0.773 31.706 32.500 -0.035 0.000 0.714 220 K HN 0.318 nan 8.250 nan 0.000 0.448 221 P HA -0.152 nan 4.420 nan 0.000 0.221 221 P C 0.850 178.148 177.300 -0.003 0.000 1.145 221 P CA 0.910 64.006 63.100 -0.006 0.000 0.795 221 P CB 0.095 31.793 31.700 -0.003 0.000 0.775 222 L N -0.830 120.390 121.223 -0.005 0.000 2.156 222 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 222 L C 2.303 179.173 176.870 -0.001 0.000 1.095 222 L CA 2.221 57.060 54.840 -0.002 0.000 0.770 222 L CB -1.313 40.743 42.059 -0.003 0.000 0.914 222 L HN 0.188 nan 8.230 nan 0.000 0.439 223 S N -1.017 114.681 115.700 -0.004 0.000 2.406 223 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 223 S C 1.118 175.718 174.600 -0.000 0.000 1.030 223 S CA 0.056 58.255 58.200 -0.001 0.000 0.958 223 S CB -0.289 62.909 63.200 -0.003 0.000 0.811 223 S HN 0.348 nan 8.310 nan 0.000 0.489 224 E N 2.141 122.340 120.200 -0.002 0.000 2.467 224 E HA 0.523 4.873 4.350 -0.000 0.000 0.321 224 E C -0.039 176.562 176.600 0.001 0.000 1.388 224 E CA 0.063 56.462 56.400 -0.001 0.000 1.508 224 E CB -0.299 29.400 29.700 -0.002 0.000 1.250 224 E HN 0.603 nan 8.360 nan 0.000 0.500 225 L N 0.000 121.225 121.223 0.003 0.000 2.949 225 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 225 L CA 0.000 nan 54.840 nan 0.000 0.813 225 L CB 0.000 nan 42.059 nan 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502