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_G 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 PLSE 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 R N 0.958 121.468 120.500 0.016 0.000 2.295 2 R HA 0.557 4.897 4.340 0.000 0.000 0.324 2 R C 0.157 176.469 176.300 0.019 0.000 0.968 2 R CA -0.631 55.476 56.100 0.012 0.000 0.837 2 R CB 1.100 31.402 30.300 0.004 0.000 1.133 2 R HN 0.648 nan 8.270 nan 0.000 0.450 3 L N 3.876 125.110 121.223 0.020 0.000 2.502 3 L HA -0.286 4.054 4.340 0.000 0.000 0.248 3 L C -1.453 175.433 176.870 0.026 0.000 1.286 3 L CA 2.159 57.013 54.840 0.024 0.000 0.797 3 L CB -1.612 40.458 42.059 0.019 0.000 1.076 3 L HN 0.591 nan 8.230 nan 0.000 0.405 4 P HA 0.387 nan 4.420 nan 0.000 0.286 4 P C -0.778 176.530 177.300 0.014 0.000 1.269 4 P CA 0.156 63.267 63.100 0.018 0.000 0.787 4 P CB 1.051 32.758 31.700 0.012 0.000 0.920 5 I N 3.233 123.814 120.570 0.018 0.000 2.730 5 I HA 0.517 4.687 4.170 0.000 0.000 0.298 5 I C -1.678 174.442 176.117 0.005 0.000 1.089 5 I CA -1.391 59.914 61.300 0.008 0.000 1.041 5 I CB 2.052 40.065 38.000 0.023 0.000 1.235 5 I HN 0.132 nan 8.210 nan 0.000 0.423 6 L N 8.310 129.524 121.223 -0.015 0.000 2.343 6 L HA 0.615 4.955 4.340 0.000 0.000 0.278 6 L C -1.513 175.339 176.870 -0.031 0.000 0.996 6 L CA -0.098 54.737 54.840 -0.009 0.000 0.831 6 L CB 1.352 43.405 42.059 -0.009 0.000 1.232 6 L HN 0.404 nan 8.230 nan 0.000 0.413 7 I N 6.236 126.801 120.570 -0.009 0.000 2.362 7 I HA 0.385 4.555 4.170 0.000 0.000 0.289 7 I C -0.549 175.582 176.117 0.022 0.000 0.994 7 I CA -0.641 60.642 61.300 -0.029 0.000 1.158 7 I CB 1.533 39.537 38.000 0.008 0.000 1.315 7 I HN 0.399 nan 8.210 nan 0.000 0.451 8 I N 5.221 125.806 120.570 0.024 0.000 2.297 8 I HA 0.200 4.370 4.170 0.000 0.000 0.291 8 I C -0.045 176.151 176.117 0.132 0.000 1.033 8 I CA -0.319 61.059 61.300 0.130 0.000 1.253 8 I CB 0.665 38.815 38.000 0.250 0.000 1.396 8 I HN 0.547 nan 8.210 nan 0.000 0.476 9 N N 6.024 124.824 118.700 0.167 0.000 2.439 9 N HA 0.215 4.955 4.740 0.000 0.000 0.249 9 N C 0.380 176.093 175.510 0.338 0.000 1.003 9 N CA -0.302 52.829 53.050 0.134 0.000 0.942 9 N CB 0.614 39.146 38.487 0.075 0.000 1.115 9 N HN 0.207 nan 8.380 nan 0.000 0.505 10 F N 3.102 123.068 119.950 0.027 0.000 2.407 10 F HA 0.107 4.634 4.527 0.000 0.000 0.299 10 F C 1.543 177.376 175.800 0.055 0.000 1.097 10 F CA 0.159 58.202 58.000 0.072 0.000 1.422 10 F CB -0.725 38.296 39.000 0.035 0.000 1.067 10 F HN 0.511 nan 8.300 nan 0.000 0.539 11 K N -0.652 119.805 120.400 0.096 0.000 1.939 11 K HA -0.284 4.036 4.320 0.000 0.000 0.165 11 K C 0.724 177.236 176.600 -0.146 0.000 1.508 11 K CA 1.130 57.323 56.287 -0.156 0.000 0.525 11 K CB -1.497 30.776 32.500 -0.379 0.000 0.615 11 K HN 0.133 nan 8.250 nan 0.000 0.888 12 A N 0.417 123.064 122.820 -0.288 0.000 2.594 12 A HA 0.313 4.633 4.320 0.000 0.000 0.287 12 A C -0.609 176.899 177.584 -0.126 0.000 1.227 12 A CA -0.230 51.706 52.037 -0.169 0.000 0.952 12 A CB -0.105 18.796 19.000 -0.165 0.000 1.161 12 A HN 0.385 nan 8.150 nan 0.000 0.524 13 Y N -0.501 119.795 120.300 -0.006 0.000 2.620 13 Y HA 0.180 4.730 4.550 0.000 0.000 0.330 13 Y C 1.866 177.749 175.900 -0.028 0.000 1.186 13 Y CA 0.473 58.560 58.100 -0.022 0.000 1.467 13 Y CB 0.916 39.353 38.460 -0.039 0.000 1.262 13 Y HN 0.309 nan 8.280 nan 0.000 0.550 14 G N 2.396 111.288 108.800 0.154 0.000 2.432 14 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 14 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 14 G C 1.160 176.082 174.900 0.037 0.000 1.135 14 G CA 0.650 45.792 45.100 0.070 0.000 0.767 14 G HN 0.695 nan 8.290 nan 0.000 0.550 15 E N 0.380 120.595 120.200 0.024 0.000 2.331 15 E HA 0.106 4.456 4.350 0.000 0.000 0.199 15 E C 2.061 178.606 176.600 -0.091 0.000 1.008 15 E CA 0.973 57.343 56.400 -0.050 0.000 0.843 15 E CB -0.059 29.575 29.700 -0.110 0.000 0.761 15 E HN 0.441 nan 8.360 nan 0.000 0.507 16 A N -0.386 122.396 122.820 -0.065 0.000 2.571 16 A HA 0.638 4.958 4.320 0.000 0.000 0.274 16 A C 0.693 178.267 177.584 -0.017 0.000 1.196 16 A CA 0.094 52.033 52.037 -0.163 0.000 0.957 16 A CB 0.336 19.119 19.000 -0.362 0.000 1.150 16 A HN 0.180 nan 8.150 nan 0.000 0.539 17 A N -1.009 121.824 122.820 0.021 0.000 2.271 17 A HA 0.689 5.009 4.320 0.000 0.000 0.288 17 A C 1.352 178.958 177.584 0.037 0.000 1.094 17 A CA 0.364 52.430 52.037 0.048 0.000 0.828 17 A CB -0.380 18.645 19.000 0.042 0.000 1.091 17 A HN 2.023 nan 8.150 nan 0.000 0.493 18 G N 0.543 109.371 108.800 0.046 0.000 2.596 18 G HA2 -0.327 3.633 3.960 0.000 0.000 0.295 18 G HA3 -0.327 3.633 3.960 0.000 0.000 0.295 18 G C 0.822 175.746 174.900 0.041 0.000 1.240 18 G CA 0.963 46.086 45.100 0.038 0.000 0.985 18 G HN 0.876 nan 8.290 nan 0.000 0.555 19 K N 0.505 120.921 120.400 0.028 0.000 2.152 19 K HA 0.044 4.364 4.320 0.000 0.000 0.206 19 K C 2.777 179.390 176.600 0.022 0.000 1.048 19 K CA 1.647 57.949 56.287 0.026 0.000 0.933 19 K CB -0.270 32.239 32.500 0.015 0.000 0.721 19 K HN 0.429 nan 8.250 nan 0.000 0.447 20 R N -0.109 120.394 120.500 0.006 0.000 2.117 20 R HA -0.147 4.193 4.340 0.000 0.000 0.243 20 R C 2.126 178.410 176.300 -0.027 0.000 1.143 20 R CA 1.394 57.479 56.100 -0.025 0.000 0.968 20 R CB -0.636 29.636 30.300 -0.047 0.000 0.863 20 R HN 0.259 nan 8.270 nan 0.000 0.444 21 A N 0.698 123.541 122.820 0.038 0.000 1.883 21 A HA -0.143 4.177 4.320 0.000 0.000 0.217 21 A C 2.454 180.167 177.584 0.216 0.000 1.186 21 A CA 1.780 53.919 52.037 0.171 0.000 0.624 21 A CB -0.609 18.543 19.000 0.253 0.000 0.822 21 A HN 0.135 nan 8.150 nan 0.000 0.444 22 V N -0.084 119.906 119.914 0.127 0.000 2.427 22 V HA -0.249 3.871 4.120 0.000 0.000 0.248 22 V C 2.386 178.528 176.094 0.080 0.000 1.051 22 V CA 2.208 64.570 62.300 0.105 0.000 1.048 22 V CB -0.863 30.999 31.823 0.065 0.000 0.666 22 V HN 0.631 nan 8.190 nan 0.000 0.456 23 E N -0.178 120.048 120.200 0.044 0.000 2.051 23 E HA -0.250 4.100 4.350 0.000 0.000 0.192 23 E C 2.145 178.759 176.600 0.025 0.000 0.991 23 E CA 1.393 57.805 56.400 0.020 0.000 0.799 23 E CB -0.233 29.463 29.700 -0.007 0.000 0.748 23 E HN 0.374 nan 8.360 nan 0.000 0.449 24 L N 0.899 122.117 121.223 -0.008 0.000 2.046 24 L HA -0.117 4.223 4.340 0.000 0.000 0.208 24 L C 2.177 179.132 176.870 0.142 0.000 1.077 24 L CA 1.947 56.764 54.840 -0.038 0.000 0.747 24 L CB -0.702 41.136 42.059 -0.369 0.000 0.896 24 L HN 0.047 nan 8.230 nan 0.000 0.432 25 A N -0.843 122.134 122.820 0.262 0.000 1.902 25 A HA -0.242 4.078 4.320 0.000 0.000 0.217 25 A C 2.362 180.028 177.584 0.137 0.000 1.181 25 A CA 1.949 54.141 52.037 0.258 0.000 0.623 25 A CB -0.483 18.640 19.000 0.206 0.000 0.818 25 A HN 0.482 nan 8.150 nan 0.000 0.443 26 K N -0.481 119.979 120.400 0.101 0.000 2.097 26 K HA -0.009 4.311 4.320 0.000 0.000 0.205 26 K C 2.300 178.949 176.600 0.081 0.000 1.050 26 K CA 0.973 57.301 56.287 0.069 0.000 0.938 26 K CB -0.283 32.242 32.500 0.042 0.000 0.718 26 K HN 0.444 nan 8.250 nan 0.000 0.442 27 A N 1.467 124.346 122.820 0.098 0.000 1.902 27 A HA -0.128 4.192 4.320 0.000 0.000 0.217 27 A C 2.345 180.049 177.584 0.200 0.000 1.181 27 A CA 1.855 53.989 52.037 0.161 0.000 0.623 27 A CB -0.639 18.447 19.000 0.143 0.000 0.818 27 A HN 0.334 nan 8.150 nan 0.000 0.443 28 A N -0.377 122.526 122.820 0.138 0.000 1.902 28 A HA -0.180 4.140 4.320 0.000 0.000 0.217 28 A C 2.032 179.671 177.584 0.092 0.000 1.181 28 A CA 1.806 53.907 52.037 0.108 0.000 0.623 28 A CB -0.542 18.527 19.000 0.115 0.000 0.818 28 A HN 0.674 nan 8.150 nan 0.000 0.443 29 E N -0.323 119.929 120.200 0.086 0.000 2.077 29 E HA -0.213 4.137 4.350 0.000 0.000 0.193 29 E C 2.261 178.911 176.600 0.082 0.000 0.989 29 E CA 1.066 57.504 56.400 0.063 0.000 0.800 29 E CB -0.092 29.637 29.700 0.048 0.000 0.746 29 E HN 0.595 nan 8.360 nan 0.000 0.452 30 R N 0.031 120.604 120.500 0.121 0.000 2.070 30 R HA -0.126 4.214 4.340 0.000 0.000 0.233 30 R C 2.497 178.946 176.300 0.248 0.000 1.137 30 R CA 1.270 57.463 56.100 0.154 0.000 0.945 30 R CB -0.436 29.934 30.300 0.116 0.000 0.845 30 R HN 0.184 nan 8.270 nan 0.000 0.430 31 A N 1.217 124.219 122.820 0.303 0.000 1.917 31 A HA -0.201 4.119 4.320 0.000 0.000 0.219 31 A C 2.355 179.975 177.584 0.059 0.000 1.182 31 A CA 1.945 54.055 52.037 0.122 0.000 0.633 31 A CB -0.717 18.244 19.000 -0.066 0.000 0.819 31 A HN 0.456 nan 8.150 nan 0.000 0.448 32 A N -0.312 122.541 122.820 0.054 0.000 1.845 32 A HA -0.153 4.167 4.320 0.000 0.000 0.215 32 A C 2.224 179.826 177.584 0.031 0.000 1.195 32 A CA 1.530 53.583 52.037 0.027 0.000 0.616 32 A CB -0.505 18.505 19.000 0.016 0.000 0.832 32 A HN 0.527 nan 8.150 nan 0.000 0.443 33 R N -0.718 119.807 120.500 0.042 0.000 2.193 33 R HA -0.122 4.218 4.340 0.000 0.000 0.229 33 R C 2.110 178.435 176.300 0.042 0.000 1.110 33 R CA 1.321 57.442 56.100 0.035 0.000 0.988 33 R CB -0.136 30.184 30.300 0.034 0.000 0.871 33 R HN 0.723 nan 8.270 nan 0.000 0.458 34 E N 1.227 121.465 120.200 0.064 0.000 1.999 34 E HA -0.110 4.240 4.350 0.000 0.000 0.194 34 E C 1.599 178.223 176.600 0.041 0.000 0.995 34 E CA 1.190 57.633 56.400 0.070 0.000 0.825 34 E CB -0.232 29.543 29.700 0.126 0.000 0.777 34 E HN 0.164 nan 8.360 nan 0.000 0.459 35 L N -0.131 121.109 121.223 0.027 0.000 2.549 35 L HA 0.103 4.443 4.340 0.000 0.000 0.229 35 L C 1.334 178.209 176.870 0.008 0.000 1.158 35 L CA 0.498 55.344 54.840 0.009 0.000 0.842 35 L CB -0.660 41.394 42.059 -0.008 0.000 0.952 35 L HN 0.567 nan 8.230 nan 0.000 0.452 36 G N 0.515 109.322 108.800 0.012 0.000 2.249 36 G HA2 -0.240 3.720 3.960 0.000 0.000 0.273 36 G HA3 -0.240 3.720 3.960 0.000 0.000 0.273 36 G C -0.046 174.856 174.900 0.004 0.000 1.036 36 G CA 0.233 45.338 45.100 0.009 0.000 0.824 36 G HN 0.158 nan 8.290 nan 0.000 0.504 37 V N -0.104 119.810 119.914 0.001 0.000 2.667 37 V HA 0.520 4.640 4.120 0.000 0.000 0.308 37 V C 0.420 176.508 176.094 -0.009 0.000 1.048 37 V CA -0.988 61.309 62.300 -0.005 0.000 0.928 37 V CB 1.977 33.795 31.823 -0.009 0.000 1.004 37 V HN 0.364 nan 8.190 nan 0.000 0.444 38 N N 3.868 122.560 118.700 -0.013 0.000 2.508 38 N HA 0.284 5.024 4.740 0.000 0.000 0.253 38 N C -0.752 174.732 175.510 -0.043 0.000 1.145 38 N CA 0.072 53.106 53.050 -0.026 0.000 0.973 38 N CB -0.127 38.346 38.487 -0.023 0.000 1.305 38 N HN 0.567 nan 8.380 nan 0.000 0.506 39 I N 3.068 123.610 120.570 -0.046 0.000 2.321 39 I HA 0.260 4.430 4.170 0.000 0.000 0.291 39 I C -0.188 175.866 176.117 -0.105 0.000 0.998 39 I CA -0.948 60.318 61.300 -0.056 0.000 1.227 39 I CB 1.346 39.332 38.000 -0.024 0.000 1.368 39 I HN 0.058 nan 8.210 nan 0.000 0.466 40 V N 7.227 127.038 119.914 -0.172 0.000 2.630 40 V HA 0.460 4.580 4.120 0.000 0.000 0.305 40 V C -0.119 175.819 176.094 -0.261 0.000 1.046 40 V CA -0.720 61.388 62.300 -0.320 0.000 0.934 40 V CB 2.639 34.075 31.823 -0.646 0.000 1.003 40 V HN 0.402 nan 8.190 nan 0.000 0.451 41 V N 2.668 122.403 119.914 -0.299 0.000 2.604 41 V HA 0.829 4.949 4.120 0.000 0.000 0.305 41 V C -0.043 175.804 176.094 -0.412 0.000 1.043 41 V CA -0.303 61.804 62.300 -0.321 0.000 0.888 41 V CB 1.974 33.653 31.823 -0.240 0.000 0.995 41 V HN 1.016 nan 8.190 nan 0.000 0.429 42 A N 8.016 130.511 122.820 -0.541 0.000 2.709 42 A HA 0.751 5.071 4.320 0.000 0.000 0.332 42 A C -2.712 174.492 177.584 -0.634 0.000 1.241 42 A CA -1.445 50.358 52.037 -0.391 0.000 0.782 42 A CB 0.717 19.633 19.000 -0.139 0.000 1.109 42 A HN 0.561 nan 8.150 nan 0.000 0.472 43 P HA 0.166 nan 4.420 nan 0.000 0.276 43 P C -0.307 176.928 177.300 -0.108 0.000 1.261 43 P CA -0.395 62.465 63.100 -0.400 0.000 0.800 43 P CB 0.761 32.341 31.700 -0.200 0.000 1.066 44 N N -0.544 118.170 118.700 0.024 0.000 2.415 44 N HA -0.073 4.667 4.740 0.000 0.000 0.248 44 N C 1.085 176.578 175.510 -0.029 0.000 1.271 44 N CA 0.242 53.249 53.050 -0.072 0.000 0.913 44 N CB -0.605 37.867 38.487 -0.024 0.000 1.129 44 N HN 0.408 nan 8.380 nan 0.000 0.444 45 H N -0.036 119.036 119.070 0.003 0.000 2.321 45 H HA -0.153 4.403 4.556 0.000 0.000 0.295 45 H C 1.429 176.763 175.328 0.010 0.000 1.102 45 H CA 1.917 57.967 56.048 0.002 0.000 1.266 45 H CB -0.113 29.648 29.762 -0.002 0.000 1.363 45 H HN 0.405 nan 8.280 nan 0.000 0.492 46 L N 0.475 121.782 121.223 0.139 0.000 2.187 46 L HA -0.169 4.171 4.340 0.000 0.000 0.213 46 L C 1.610 178.523 176.870 0.072 0.000 1.100 46 L CA 0.996 55.888 54.840 0.086 0.000 0.765 46 L CB -0.165 41.932 42.059 0.064 0.000 0.904 46 L HN 0.378 nan 8.230 nan 0.000 0.437 47 E N -0.372 119.874 120.200 0.077 0.000 2.481 47 E HA 0.040 4.390 4.350 0.000 0.000 0.198 47 E C 1.932 178.569 176.600 0.061 0.000 1.027 47 E CA -0.004 56.441 56.400 0.074 0.000 0.900 47 E CB 0.252 30.013 29.700 0.103 0.000 0.993 47 E HN 0.372 nan 8.360 nan 0.000 0.482 48 L N 1.129 122.388 121.223 0.059 0.000 1.990 48 L HA -0.153 4.187 4.340 0.000 0.000 0.213 48 L C 2.169 179.060 176.870 0.036 0.000 1.072 48 L CA 2.353 57.218 54.840 0.043 0.000 0.755 48 L CB -0.638 41.463 42.059 0.069 0.000 0.889 48 L HN 0.211 nan 8.230 nan 0.000 0.432 49 G N -0.576 108.247 108.800 0.039 0.000 2.418 49 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 49 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 49 G C 1.518 176.436 174.900 0.030 0.000 1.158 49 G CA 0.936 46.055 45.100 0.031 0.000 0.771 49 G HN 0.375 nan 8.290 nan 0.000 0.545 50 L N 0.839 122.084 121.223 0.035 0.000 1.989 50 L HA -0.038 4.302 4.340 0.000 0.000 0.211 50 L C 2.952 179.845 176.870 0.039 0.000 1.071 50 L CA 1.616 56.478 54.840 0.037 0.000 0.749 50 L CB -0.734 41.351 42.059 0.043 0.000 0.890 50 L HN 0.085 nan 8.230 nan 0.000 0.431 51 V N -0.829 119.112 119.914 0.045 0.000 2.407 51 V HA -0.266 3.854 4.120 0.000 0.000 0.248 51 V C 2.592 178.702 176.094 0.026 0.000 1.055 51 V CA 1.831 64.158 62.300 0.045 0.000 1.049 51 V CB -0.688 31.161 31.823 0.043 0.000 0.662 51 V HN 0.516 nan 8.190 nan 0.000 0.455 52 S N -0.698 115.014 115.700 0.020 0.000 2.399 52 S HA -0.239 4.231 4.470 0.000 0.000 0.231 52 S C 1.797 176.408 174.600 0.019 0.000 1.022 52 S CA 1.311 59.521 58.200 0.017 0.000 0.983 52 S CB -0.262 62.950 63.200 0.021 0.000 0.803 52 S HN 0.685 nan 8.310 nan 0.000 0.480 53 Q N -0.020 119.793 119.800 0.021 0.000 2.360 53 Q HA 0.246 4.586 4.340 0.000 0.000 0.202 53 Q C 1.091 177.103 176.000 0.020 0.000 0.915 53 Q CA 0.131 55.946 55.803 0.019 0.000 0.943 53 Q CB 0.354 29.104 28.738 0.019 0.000 1.064 53 Q HN 0.327 nan 8.270 nan 0.000 0.511 54 S N -0.584 115.131 115.700 0.024 0.000 2.526 54 S HA 0.114 4.584 4.470 0.000 0.000 0.220 54 S C 0.330 174.945 174.600 0.025 0.000 1.017 54 S CA -0.223 57.993 58.200 0.026 0.000 0.930 54 S CB 0.897 64.117 63.200 0.035 0.000 0.856 54 S HN 0.256 nan 8.310 nan 0.000 0.497 55 V N -1.331 118.597 119.914 0.023 0.000 3.160 55 V HA 0.636 4.756 4.120 0.000 0.000 0.310 55 V C -0.937 175.164 176.094 0.012 0.000 1.181 55 V CA -0.857 61.455 62.300 0.020 0.000 1.047 55 V CB 1.836 33.674 31.823 0.025 0.000 1.068 55 V HN -0.095 nan 8.190 nan 0.000 0.441 56 D N 0.620 121.025 120.400 0.010 0.000 2.441 56 D HA 0.254 4.894 4.640 0.000 0.000 0.210 56 D C 0.918 177.217 176.300 -0.002 0.000 1.102 56 D CA 0.442 54.446 54.000 0.006 0.000 0.840 56 D CB 0.797 41.602 40.800 0.007 0.000 0.990 56 D HN 0.783 nan 8.370 nan 0.000 0.505 57 I N -0.585 119.980 120.570 -0.008 0.000 3.004 57 I HA 0.287 4.457 4.170 0.000 0.000 0.287 57 I C -2.384 173.706 176.117 -0.045 0.000 1.144 57 I CA -1.836 59.448 61.300 -0.027 0.000 1.353 57 I CB -0.313 37.667 38.000 -0.033 0.000 1.417 57 I HN -0.385 nan 8.210 nan 0.000 0.602 58 P HA 0.170 nan 4.420 nan 0.000 0.271 58 P C -0.937 176.278 177.300 -0.142 0.000 1.216 58 P CA -0.100 62.953 63.100 -0.079 0.000 0.771 58 P CB 0.912 32.547 31.700 -0.108 0.000 0.864 59 V N 5.120 125.016 119.914 -0.029 0.000 2.409 59 V HA 0.297 4.417 4.120 0.000 0.000 0.291 59 V C -0.528 175.667 176.094 0.167 0.000 1.020 59 V CA -0.522 61.759 62.300 -0.031 0.000 0.848 59 V CB 0.564 32.376 31.823 -0.020 0.000 0.990 59 V HN 0.389 nan 8.190 nan 0.000 0.430 60 Y N 2.256 122.507 120.300 -0.082 0.000 2.420 60 Y HA 0.743 5.293 4.550 0.000 0.000 0.334 60 Y C 0.595 176.461 175.900 -0.057 0.000 1.094 60 Y CA -1.676 56.391 58.100 -0.055 0.000 1.126 60 Y CB 1.796 40.228 38.460 -0.046 0.000 1.217 60 Y HN 0.691 nan 8.280 nan 0.000 0.462 61 A N 2.375 125.273 122.820 0.130 0.000 2.340 61 A HA 0.241 4.561 4.320 0.000 0.000 0.268 61 A C 0.806 178.442 177.584 0.086 0.000 1.100 61 A CA -0.408 51.694 52.037 0.109 0.000 0.803 61 A CB 0.373 19.442 19.000 0.115 0.000 1.043 61 A HN 0.921 nan 8.150 nan 0.000 0.488 62 Q N 0.407 120.223 119.800 0.028 0.000 2.436 62 Q HA 0.214 4.554 4.340 0.000 0.000 0.209 62 Q C 0.809 176.833 176.000 0.041 0.000 0.965 62 Q CA 0.834 56.611 55.803 -0.043 0.000 0.910 62 Q CB 0.130 28.728 28.738 -0.234 0.000 0.980 62 Q HN 0.993 nan 8.270 nan 0.000 0.491 63 G N -1.029 107.877 108.800 0.177 0.000 2.322 63 G HA2 0.554 4.514 3.960 0.000 0.000 0.295 63 G HA3 0.554 4.514 3.960 0.000 0.000 0.295 63 G C -2.090 172.910 174.900 0.166 0.000 1.369 63 G CA -0.294 44.904 45.100 0.163 0.000 0.821 63 G HN 0.132 nan 8.290 nan 0.000 0.536 64 A N -0.829 122.033 122.820 0.069 0.000 2.610 64 A HA 0.818 5.138 4.320 0.000 0.000 0.291 64 A C -0.640 176.939 177.584 -0.009 0.000 1.086 64 A CA 0.541 52.577 52.037 -0.002 0.000 0.677 64 A CB 1.817 20.802 19.000 -0.027 0.000 1.278 64 A HN 1.482 nan 8.150 nan 0.000 0.414 65 D N -0.899 119.478 120.400 -0.037 0.000 2.497 65 D HA 0.318 4.958 4.640 0.000 0.000 0.256 65 D C -0.484 175.734 176.300 -0.137 0.000 1.273 65 D CA 0.208 54.178 54.000 -0.050 0.000 0.812 65 D CB 0.323 41.131 40.800 0.013 0.000 1.190 65 D HN 0.419 nan 8.370 nan 0.000 0.524 66 V N 0.709 120.525 119.914 -0.162 0.000 2.925 66 V HA 0.238 4.358 4.120 0.000 0.000 0.311 66 V C 0.611 176.595 176.094 -0.183 0.000 1.104 66 V CA -0.609 61.533 62.300 -0.265 0.000 0.954 66 V CB 2.770 34.321 31.823 -0.453 0.000 1.022 66 V HN -0.112 nan 8.190 nan 0.000 0.427 67 E N 2.004 122.099 120.200 -0.176 0.000 2.021 67 E HA 0.175 4.525 4.350 0.000 0.000 0.189 67 E C 0.587 177.142 176.600 -0.077 0.000 0.980 67 E CA 1.255 57.592 56.400 -0.106 0.000 0.803 67 E CB 0.179 29.828 29.700 -0.085 0.000 0.766 67 E HN 0.777 nan 8.360 nan 0.000 0.449 68 A N 0.667 123.446 122.820 -0.068 0.000 2.322 68 A HA 0.626 4.946 4.320 0.000 0.000 0.327 68 A C 0.245 177.861 177.584 0.054 0.000 1.134 68 A CA -0.197 51.836 52.037 -0.006 0.000 0.831 68 A CB 1.150 20.160 19.000 0.016 0.000 1.288 68 A HN 0.189 nan 8.150 nan 0.000 0.472 69 G N -1.266 107.576 108.800 0.070 0.000 2.667 69 G HA2 0.584 4.544 3.960 0.000 0.000 0.250 69 G HA3 0.584 4.544 3.960 0.000 0.000 0.250 69 G C 0.458 175.452 174.900 0.157 0.000 1.212 69 G CA 0.578 45.745 45.100 0.112 0.000 0.874 69 G HN 2.084 nan 8.290 nan 0.000 0.561 70 G N -1.598 107.269 108.800 0.113 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 -0.209 174.547 174.900 -0.241 0.000 1.323 70 G CA -0.019 45.045 45.100 -0.061 0.000 0.927 70 G HN 1.694 nan 8.290 nan 0.000 0.486 71 A N 0.816 123.371 122.820 -0.442 0.000 2.981 71 A HA 0.549 4.869 4.320 0.000 0.000 0.280 71 A C 0.036 177.300 177.584 -0.532 0.000 1.797 71 A CA 0.116 51.935 52.037 -0.363 0.000 1.456 71 A CB -0.927 17.928 19.000 -0.242 0.000 1.057 71 A HN 0.721 nan 8.150 nan 0.000 0.602 72 H N 1.541 120.652 119.070 0.068 0.000 2.379 72 H HA 0.135 4.691 4.556 0.000 0.000 0.229 72 H C -0.234 175.218 175.328 0.207 0.000 1.423 72 H CA -0.393 55.758 56.048 0.173 0.000 1.375 72 H CB -0.109 29.715 29.762 0.102 0.000 1.592 72 H HN 0.430 nan 8.280 nan 0.000 0.507 73 T N 1.294 115.947 114.554 0.165 0.000 2.933 73 T HA 0.141 4.491 4.350 0.000 0.000 0.306 73 T C 1.257 175.905 174.700 -0.087 0.000 1.045 73 T CA 0.971 63.096 62.100 0.042 0.000 1.143 73 T CB 0.434 69.307 68.868 0.008 0.000 1.003 73 T HN 0.704 nan 8.240 nan 0.000 0.540 74 A N 2.133 124.884 122.820 -0.115 0.000 2.861 74 A HA -0.180 4.140 4.320 0.000 0.000 0.261 74 A C 0.441 177.814 177.584 -0.352 0.000 1.351 74 A CA 1.046 52.954 52.037 -0.214 0.000 0.904 74 A CB -2.199 16.660 19.000 -0.235 0.000 1.076 74 A HN 0.891 nan 8.150 nan 0.000 0.729 75 H N -1.603 117.464 119.070 -0.005 0.000 2.651 75 H HA 0.605 5.161 4.556 0.000 0.000 0.353 75 H C -0.351 174.921 175.328 -0.093 0.000 1.178 75 H CA -0.283 55.742 56.048 -0.038 0.000 1.224 75 H CB 1.717 31.474 29.762 -0.008 0.000 1.702 75 H HN 0.204 nan 8.280 nan 0.000 0.550 76 V N 2.482 122.385 119.914 -0.018 0.000 2.334 76 V HA 0.144 4.264 4.120 0.000 0.000 0.281 76 V C 0.236 176.281 176.094 -0.083 0.000 1.016 76 V CA -0.617 61.599 62.300 -0.139 0.000 0.832 76 V CB 1.042 32.628 31.823 -0.394 0.000 0.999 76 V HN 0.812 nan 8.190 nan 0.000 0.439 77 S N 5.141 120.807 115.700 -0.056 0.000 2.578 77 S HA 0.567 5.037 4.470 0.000 0.000 0.283 77 S C 0.957 175.528 174.600 -0.049 0.000 1.195 77 S CA -0.745 57.418 58.200 -0.062 0.000 1.050 77 S CB 1.448 64.624 63.200 -0.039 0.000 1.012 77 S HN 0.476 nan 8.310 nan 0.000 0.511 78 L N 1.273 122.465 121.223 -0.051 0.000 2.042 78 L HA -0.121 4.219 4.340 0.000 0.000 0.210 78 L C 2.768 179.624 176.870 -0.024 0.000 1.076 78 L CA 1.597 56.415 54.840 -0.038 0.000 0.749 78 L CB -0.662 41.372 42.059 -0.042 0.000 0.893 78 L HN 0.796 nan 8.230 nan 0.000 0.432 79 E N 0.159 120.347 120.200 -0.019 0.000 2.077 79 E HA -0.212 4.138 4.350 0.000 0.000 0.193 79 E C 1.881 178.480 176.600 -0.002 0.000 0.989 79 E CA 1.359 57.755 56.400 -0.007 0.000 0.800 79 E CB -0.247 29.453 29.700 -0.000 0.000 0.746 79 E HN 0.593 nan 8.360 nan 0.000 0.452 80 N N 0.614 119.312 118.700 -0.003 0.000 2.166 80 N HA -0.120 4.620 4.740 0.000 0.000 0.186 80 N C 1.975 177.484 175.510 -0.002 0.000 1.019 80 N CA 0.580 53.630 53.050 0.000 0.000 0.856 80 N CB -0.048 38.438 38.487 -0.001 0.000 0.993 80 N HN 0.098 nan 8.380 nan 0.000 0.426 81 I N 1.412 121.977 120.570 -0.008 0.000 2.226 81 I HA -0.288 3.882 4.170 0.000 0.000 0.245 81 I C 2.546 178.667 176.117 0.007 0.000 1.100 81 I CA 1.163 62.463 61.300 0.001 0.000 1.374 81 I CB -0.173 37.825 38.000 -0.004 0.000 1.057 81 I HN 0.145 nan 8.210 nan 0.000 0.413 82 K N 1.236 121.638 120.400 0.002 0.000 2.002 82 K HA -0.221 4.099 4.320 0.000 0.000 0.209 82 K C 1.937 178.543 176.600 0.009 0.000 1.048 82 K CA 1.758 58.049 56.287 0.006 0.000 0.930 82 K CB -0.050 32.450 32.500 0.002 0.000 0.714 82 K HN 0.295 nan 8.250 nan 0.000 0.438 83 E N -0.219 119.985 120.200 0.008 0.000 2.209 83 E HA -0.175 4.175 4.350 0.000 0.000 0.196 83 E C 1.537 178.144 176.600 0.012 0.000 0.993 83 E CA 0.967 57.372 56.400 0.009 0.000 0.819 83 E CB -0.058 29.647 29.700 0.008 0.000 0.745 83 E HN 0.393 nan 8.360 nan 0.000 0.477 84 A N 0.407 123.235 122.820 0.013 0.000 2.238 84 A HA 0.264 4.584 4.320 0.000 0.000 0.208 84 A C 1.535 179.131 177.584 0.020 0.000 1.177 84 A CA 0.649 52.696 52.037 0.017 0.000 0.804 84 A CB -0.312 18.699 19.000 0.019 0.000 0.823 84 A HN 0.289 nan 8.150 nan 0.000 0.482 85 G N -1.322 107.489 108.800 0.019 0.000 2.212 85 G HA2 0.048 4.008 3.960 0.000 0.000 0.255 85 G HA3 0.048 4.008 3.960 0.000 0.000 0.255 85 G C 0.486 175.403 174.900 0.029 0.000 1.062 85 G CA 0.190 45.303 45.100 0.021 0.000 0.815 85 G HN 1.296 nan 8.290 nan 0.000 0.497 86 G N -1.117 107.704 108.800 0.034 0.000 2.451 86 G HA2 0.606 4.566 3.960 0.000 0.000 0.303 86 G HA3 0.606 4.566 3.960 0.000 0.000 0.303 86 G C 0.808 175.747 174.900 0.065 0.000 1.166 86 G CA 0.570 45.703 45.100 0.054 0.000 0.884 86 G HN 0.606 nan 8.290 nan 0.000 0.514 87 S N -0.604 115.173 115.700 0.128 0.000 2.502 87 S HA 0.421 4.891 4.470 0.000 0.000 0.215 87 S C 0.958 175.591 174.600 0.056 0.000 1.009 87 S CA 0.419 58.703 58.200 0.140 0.000 0.908 87 S CB 0.493 63.826 63.200 0.221 0.000 0.801 87 S HN 1.177 nan 8.310 nan 0.000 0.505 88 G N 0.193 108.959 108.800 -0.056 0.000 2.494 88 G HA2 0.537 4.497 3.960 0.000 0.000 0.308 88 G HA3 0.537 4.497 3.960 0.000 0.000 0.308 88 G C -2.067 172.589 174.900 -0.408 0.000 1.263 88 G CA -0.098 44.711 45.100 -0.485 0.000 0.840 88 G HN 0.363 nan 8.290 nan 0.000 0.479 89 V N -0.335 119.278 119.914 -0.501 0.000 3.023 89 V HA 0.602 4.722 4.120 0.000 0.000 0.294 89 V C -1.354 174.654 176.094 -0.143 0.000 1.324 89 V CA -0.812 61.369 62.300 -0.199 0.000 0.979 89 V CB 1.760 33.531 31.823 -0.086 0.000 1.093 89 V HN 0.782 nan 8.190 nan 0.000 0.434 90 I N 6.323 126.887 120.570 -0.010 0.000 2.396 90 I HA 0.495 4.665 4.170 0.000 0.000 0.292 90 I C -0.512 175.629 176.117 0.041 0.000 0.999 90 I CA -0.369 60.957 61.300 0.043 0.000 1.310 90 I CB 1.361 39.423 38.000 0.103 0.000 1.404 90 I HN 0.412 nan 8.210 nan 0.000 0.496 91 L N 5.446 126.689 121.223 0.034 0.000 2.370 91 L HA 0.429 4.769 4.340 0.000 0.000 0.266 91 L C 0.274 177.168 176.870 0.039 0.000 1.002 91 L CA -0.745 54.113 54.840 0.030 0.000 0.818 91 L CB 1.598 43.656 42.059 -0.003 0.000 1.325 91 L HN 0.670 nan 8.230 nan 0.000 0.418 92 N N 0.696 119.422 118.700 0.044 0.000 2.776 92 N HA -0.252 4.488 4.740 0.000 0.000 0.249 92 N C -0.182 175.355 175.510 0.045 0.000 1.111 92 N CA 0.782 53.853 53.050 0.033 0.000 0.711 92 N CB -1.449 37.038 38.487 0.001 0.000 1.065 92 N HN 0.804 nan 8.380 nan 0.000 0.556 93 H N -0.556 118.517 119.070 0.006 0.000 2.871 93 H HA 0.262 4.818 4.556 0.000 0.000 0.355 93 H C 1.404 176.734 175.328 0.003 0.000 1.092 93 H CA 1.114 57.166 56.048 0.007 0.000 1.420 93 H CB 0.630 30.395 29.762 0.006 0.000 1.400 93 H HN 0.173 nan 8.280 nan 0.000 0.604 94 S N 2.396 117.879 115.700 -0.361 0.000 2.407 94 S HA -0.223 4.247 4.470 0.000 0.000 0.235 94 S C 1.569 176.228 174.600 0.098 0.000 1.036 94 S CA 1.864 60.000 58.200 -0.107 0.000 1.013 94 S CB -0.157 62.940 63.200 -0.172 0.000 0.820 94 S HN 0.735 nan 8.310 nan 0.000 0.476 95 E N 0.210 120.629 120.200 0.365 0.000 2.285 95 E HA 0.158 4.508 4.350 0.000 0.000 0.194 95 E C 0.722 177.386 176.600 0.107 0.000 0.997 95 E CA 0.701 57.221 56.400 0.199 0.000 0.845 95 E CB 0.145 29.928 29.700 0.139 0.000 0.782 95 E HN 0.386 nan 8.360 nan 0.000 0.491 96 A N 1.947 124.844 122.820 0.128 0.000 3.297 96 A HA 0.254 4.574 4.320 0.000 0.000 0.304 96 A C -2.587 175.037 177.584 0.067 0.000 0.963 96 A CA -1.238 50.846 52.037 0.078 0.000 0.935 96 A CB 0.056 19.098 19.000 0.069 0.000 1.093 96 A HN -0.067 nan 8.150 nan 0.000 0.480 97 P HA 0.243 nan 4.420 nan 0.000 0.265 97 P C -0.406 176.906 177.300 0.019 0.000 1.193 97 P CA 0.482 63.597 63.100 0.025 0.000 0.765 97 P CB 1.027 32.735 31.700 0.014 0.000 0.823 98 L N 2.495 123.724 121.223 0.010 0.000 2.313 98 L HA 0.452 4.792 4.340 0.000 0.000 0.268 98 L C 0.996 177.861 176.870 -0.008 0.000 1.010 98 L CA -1.283 53.558 54.840 0.002 0.000 0.814 98 L CB 1.182 43.239 42.059 -0.003 0.000 1.304 98 L HN 0.230 nan 8.230 nan 0.000 0.441 99 K N 0.561 120.954 120.400 -0.013 0.000 2.326 99 K HA 0.053 4.373 4.320 0.000 0.000 0.275 99 K C 0.735 177.320 176.600 -0.025 0.000 1.018 99 K CA -0.456 55.820 56.287 -0.018 0.000 0.962 99 K CB 1.012 33.500 32.500 -0.019 0.000 0.953 99 K HN 0.336 nan 8.250 nan 0.000 0.475 100 L N 3.704 124.912 121.223 -0.026 0.000 1.990 100 L HA -0.289 4.051 4.340 0.000 0.000 0.213 100 L C 1.256 178.104 176.870 -0.038 0.000 1.072 100 L CA 2.065 56.886 54.840 -0.033 0.000 0.755 100 L CB -0.689 41.351 42.059 -0.031 0.000 0.889 100 L HN 0.643 nan 8.230 nan 0.000 0.432 101 N N 0.085 118.765 118.700 -0.034 0.000 2.149 101 N HA -0.183 4.557 4.740 0.000 0.000 0.188 101 N C 1.549 177.034 175.510 -0.042 0.000 1.019 101 N CA 1.594 54.622 53.050 -0.037 0.000 0.857 101 N CB -0.553 37.915 38.487 -0.032 0.000 0.997 101 N HN 0.475 nan 8.380 nan 0.000 0.426 102 D N 0.189 120.564 120.400 -0.041 0.000 2.097 102 D HA -0.068 4.572 4.640 0.000 0.000 0.197 102 D C 2.006 178.277 176.300 -0.050 0.000 0.984 102 D CA 0.286 54.258 54.000 -0.048 0.000 0.826 102 D CB -0.448 40.326 40.800 -0.044 0.000 0.973 102 D HN 0.057 nan 8.370 nan 0.000 0.460 103 L N 1.093 122.289 121.223 -0.045 0.000 2.013 103 L HA -0.179 4.161 4.340 0.000 0.000 0.212 103 L C 2.122 178.955 176.870 -0.061 0.000 1.073 103 L CA 1.929 56.740 54.840 -0.048 0.000 0.753 103 L CB -0.949 41.082 42.059 -0.045 0.000 0.890 103 L HN 0.003 nan 8.230 nan 0.000 0.432 104 A N -0.826 121.956 122.820 -0.063 0.000 1.902 104 A HA -0.222 4.098 4.320 0.000 0.000 0.217 104 A C 2.408 179.952 177.584 -0.068 0.000 1.181 104 A CA 1.803 53.797 52.037 -0.072 0.000 0.623 104 A CB -0.493 18.466 19.000 -0.068 0.000 0.818 104 A HN 0.490 nan 8.150 nan 0.000 0.443 105 R N -0.551 119.913 120.500 -0.060 0.000 2.073 105 R HA -0.022 4.318 4.340 0.000 0.000 0.234 105 R C 2.097 178.360 176.300 -0.061 0.000 1.134 105 R CA 1.503 57.569 56.100 -0.058 0.000 0.952 105 R CB -0.549 29.717 30.300 -0.057 0.000 0.850 105 R HN 0.500 nan 8.270 nan 0.000 0.433 106 L N 0.102 121.287 121.223 -0.063 0.000 2.042 106 L HA -0.204 4.136 4.340 0.000 0.000 0.210 106 L C 2.398 179.231 176.870 -0.063 0.000 1.076 106 L CA 1.076 55.880 54.840 -0.062 0.000 0.749 106 L CB -0.517 41.508 42.059 -0.057 0.000 0.893 106 L HN 0.059 nan 8.230 nan 0.000 0.432 107 V N 0.056 119.927 119.914 -0.072 0.000 2.295 107 V HA -0.322 3.798 4.120 0.000 0.000 0.246 107 V C 2.756 178.796 176.094 -0.090 0.000 1.049 107 V CA 1.938 64.185 62.300 -0.088 0.000 1.024 107 V CB -0.833 30.926 31.823 -0.106 0.000 0.648 107 V HN 0.500 nan 8.190 nan 0.000 0.447 108 A N -0.054 122.718 122.820 -0.080 0.000 1.902 108 A HA -0.277 4.043 4.320 0.000 0.000 0.217 108 A C 2.220 179.772 177.584 -0.054 0.000 1.181 108 A CA 2.373 54.368 52.037 -0.070 0.000 0.623 108 A CB -0.506 18.458 19.000 -0.061 0.000 0.818 108 A HN 0.493 nan 8.150 nan 0.000 0.443 109 K N 0.201 120.571 120.400 -0.051 0.000 2.057 109 K HA 0.045 4.365 4.320 0.000 0.000 0.206 109 K C 1.985 178.565 176.600 -0.034 0.000 1.050 109 K CA 1.628 57.891 56.287 -0.041 0.000 0.935 109 K CB -0.598 31.875 32.500 -0.045 0.000 0.715 109 K HN 0.304 nan 8.250 nan 0.000 0.439 110 A N 0.862 123.659 122.820 -0.039 0.000 1.908 110 A HA -0.212 4.108 4.320 0.000 0.000 0.218 110 A C 2.022 179.605 177.584 -0.002 0.000 1.181 110 A CA 2.040 54.060 52.037 -0.028 0.000 0.627 110 A CB -0.506 18.470 19.000 -0.039 0.000 0.818 110 A HN 0.385 nan 8.150 nan 0.000 0.445 111 K N 0.123 120.516 120.400 -0.010 0.000 2.026 111 K HA -0.117 4.203 4.320 0.000 0.000 0.208 111 K C 2.324 178.935 176.600 0.018 0.000 1.048 111 K CA 1.617 57.915 56.287 0.019 0.000 0.929 111 K CB -0.215 32.256 32.500 -0.048 0.000 0.713 111 K HN 0.642 nan 8.250 nan 0.000 0.439 112 S N 0.632 116.330 115.700 -0.004 0.000 2.507 112 S HA -0.040 4.430 4.470 0.000 0.000 0.235 112 S C 1.727 176.329 174.600 0.003 0.000 0.988 112 S CA 0.705 58.905 58.200 -0.001 0.000 0.944 112 S CB -0.241 62.953 63.200 -0.010 0.000 0.762 112 S HN 0.197 nan 8.310 nan 0.000 0.526 113 L N 0.281 121.506 121.223 0.003 0.000 2.477 113 L HA 0.327 4.667 4.340 0.000 0.000 0.220 113 L C 1.967 178.842 176.870 0.007 0.000 1.106 113 L CA 0.566 55.407 54.840 0.001 0.000 0.851 113 L CB -0.290 41.765 42.059 -0.005 0.000 0.994 113 L HN 0.605 nan 8.230 nan 0.000 0.462 114 G N 0.109 108.920 108.800 0.018 0.000 2.163 114 G HA2 -0.215 3.745 3.960 0.000 0.000 0.213 114 G HA3 -0.215 3.745 3.960 0.000 0.000 0.213 114 G C 0.093 174.997 174.900 0.008 0.000 0.991 114 G CA -0.441 44.670 45.100 0.018 0.000 0.653 114 G HN 0.130 nan 8.290 nan 0.000 0.518 115 L N 1.237 122.466 121.223 0.009 0.000 2.395 115 L HA 0.462 4.802 4.340 0.000 0.000 0.269 115 L C 0.282 177.137 176.870 -0.024 0.000 1.133 115 L CA -0.918 53.905 54.840 -0.028 0.000 0.812 115 L CB 0.530 42.561 42.059 -0.046 0.000 1.125 115 L HN 0.019 nan 8.230 nan 0.000 0.452 116 D N 0.927 121.226 120.400 -0.168 0.000 2.354 116 D HA 0.410 5.050 4.640 0.000 0.000 0.247 116 D C -0.622 175.621 176.300 -0.096 0.000 1.138 116 D CA -0.035 53.819 54.000 -0.244 0.000 0.958 116 D CB 2.180 42.776 40.800 -0.340 0.000 1.144 116 D HN 0.152 nan 8.370 nan 0.000 0.458 117 V N 0.959 121.012 119.914 0.232 0.000 2.752 117 V HA 0.348 4.468 4.120 0.000 0.000 0.302 117 V C -1.467 174.646 176.094 0.031 0.000 1.133 117 V CA -0.478 61.832 62.300 0.017 0.000 0.919 117 V CB 1.845 33.661 31.823 -0.011 0.000 1.026 117 V HN 0.254 nan 8.190 nan 0.000 0.429 118 V N 6.980 126.882 119.914 -0.019 0.000 2.495 118 V HA 0.614 4.734 4.120 0.000 0.000 0.298 118 V C -0.326 175.776 176.094 0.014 0.000 1.031 118 V CA -0.541 61.777 62.300 0.031 0.000 0.871 118 V CB 2.030 33.903 31.823 0.083 0.000 0.988 118 V HN 0.712 nan 8.190 nan 0.000 0.432 119 V N 3.840 123.759 119.914 0.008 0.000 2.417 119 V HA 0.387 4.507 4.120 0.000 0.000 0.291 119 V C 0.082 176.179 176.094 0.005 0.000 1.024 119 V CA -0.514 61.784 62.300 -0.002 0.000 0.861 119 V CB 1.569 33.374 31.823 -0.030 0.000 0.985 119 V HN 1.001 nan 8.190 nan 0.000 0.436 120 C N 3.646 122.949 119.300 0.005 0.000 2.443 120 C HA 0.942 5.402 4.460 0.000 0.000 0.369 120 C C 0.658 175.627 174.990 -0.035 0.000 1.241 120 C CA -0.314 58.693 59.018 -0.019 0.000 2.413 120 C CB 0.649 28.355 27.740 -0.055 0.000 2.451 120 C HN 1.081 nan 8.230 nan 0.000 0.595 121 A N 1.852 124.645 122.820 -0.044 0.000 2.589 121 A HA 0.710 5.030 4.320 0.000 0.000 0.296 121 A C -2.631 174.927 177.584 -0.044 0.000 1.062 121 A CA -0.783 51.230 52.037 -0.039 0.000 0.686 121 A CB 0.788 19.776 19.000 -0.021 0.000 1.282 121 A HN 0.469 nan 8.150 nan 0.000 0.404 122 P HA 0.075 nan 4.420 nan 0.000 0.225 122 P C -0.278 177.012 177.300 -0.017 0.000 1.156 122 P CA 1.744 64.823 63.100 -0.035 0.000 0.787 122 P CB 0.094 31.776 31.700 -0.030 0.000 0.802 123 D N -5.650 114.745 120.400 -0.009 0.000 2.768 123 D HA 0.183 4.823 4.640 0.000 0.000 0.327 123 D C -2.546 173.758 176.300 0.008 0.000 1.302 123 D CA -1.904 52.097 54.000 0.001 0.000 0.897 123 D CB -0.257 40.544 40.800 0.002 0.000 1.420 123 D HN -0.327 nan 8.370 nan 0.000 0.494 124 P HA -0.108 nan 4.420 nan 0.000 0.213 124 P C 1.409 178.722 177.300 0.022 0.000 1.170 124 P CA 1.618 64.731 63.100 0.023 0.000 0.898 124 P CB 0.165 31.880 31.700 0.025 0.000 0.787 125 R N -0.590 119.919 120.500 0.014 0.000 2.094 125 R HA -0.125 4.215 4.340 0.000 0.000 0.239 125 R C 2.079 178.381 176.300 0.003 0.000 1.137 125 R CA 2.521 58.625 56.100 0.007 0.000 0.943 125 R CB -1.424 28.877 30.300 0.002 0.000 0.850 125 R HN 0.118 nan 8.270 nan 0.000 0.433 126 T N -0.373 114.180 114.554 -0.001 0.000 2.867 126 T HA -0.066 4.285 4.350 0.000 0.000 0.268 126 T C 1.918 176.614 174.700 -0.007 0.000 1.057 126 T CA 1.478 63.573 62.100 -0.009 0.000 1.136 126 T CB -0.188 68.672 68.868 -0.013 0.000 0.874 126 T HN 0.226 nan 8.240 nan 0.000 0.466 127 S N 1.295 116.998 115.700 0.004 0.000 2.368 127 S HA -0.015 4.455 4.470 0.000 0.000 0.225 127 S C 1.919 176.536 174.600 0.028 0.000 1.030 127 S CA 0.601 58.808 58.200 0.013 0.000 0.999 127 S CB -0.449 62.766 63.200 0.025 0.000 0.844 127 S HN 0.273 nan 8.310 nan 0.000 0.459 128 L N 1.995 123.246 121.223 0.047 0.000 2.017 128 L HA -0.048 4.292 4.340 0.000 0.000 0.208 128 L C 2.380 179.285 176.870 0.058 0.000 1.073 128 L CA 1.957 56.856 54.840 0.098 0.000 0.745 128 L CB -1.021 41.076 42.059 0.063 0.000 0.894 128 L HN 0.250 nan 8.230 nan 0.000 0.432 129 A N -0.554 122.267 122.820 0.002 0.000 1.908 129 A HA -0.157 4.163 4.320 0.000 0.000 0.218 129 A C 2.444 179.974 177.584 -0.091 0.000 1.181 129 A CA 2.015 54.027 52.037 -0.041 0.000 0.627 129 A CB -1.227 17.753 19.000 -0.034 0.000 0.818 129 A HN 0.591 nan 8.150 nan 0.000 0.445 130 A N -0.224 122.554 122.820 -0.070 0.000 1.902 130 A HA 0.180 4.500 4.320 0.000 0.000 0.217 130 A C 2.503 180.000 177.584 -0.145 0.000 1.181 130 A CA 2.025 54.009 52.037 -0.089 0.000 0.623 130 A CB -1.031 17.938 19.000 -0.052 0.000 0.818 130 A HN 1.116 nan 8.150 nan 0.000 0.443 131 A N -0.087 122.657 122.820 -0.126 0.000 1.978 131 A HA 0.140 4.460 4.320 0.000 0.000 0.220 131 A C 2.393 179.603 177.584 -0.624 0.000 1.170 131 A CA 1.924 53.848 52.037 -0.188 0.000 0.636 131 A CB -0.908 18.132 19.000 0.067 0.000 0.810 131 A HN 1.129 nan 8.150 nan 0.000 0.448 132 A N -0.418 121.907 122.820 -0.826 0.000 2.125 132 A HA 0.031 4.351 4.320 0.000 0.000 0.219 132 A C 1.927 179.144 177.584 -0.612 0.000 1.156 132 A CA 1.224 52.531 52.037 -1.217 0.000 0.671 132 A CB -0.522 18.117 19.000 -0.602 0.000 0.794 132 A HN 0.504 nan 8.150 nan 0.000 0.459 133 L N -1.525 119.466 121.223 -0.385 0.000 2.478 133 L HA 0.118 4.458 4.340 0.000 0.000 0.223 133 L C 1.621 178.354 176.870 -0.229 0.000 1.140 133 L CA 0.623 55.316 54.840 -0.246 0.000 0.842 133 L CB -0.406 41.550 42.059 -0.173 0.000 0.953 133 L HN 0.586 nan 8.230 nan 0.000 0.452 134 G N 0.228 108.868 108.800 -0.268 0.000 2.165 134 G HA2 -0.164 3.796 3.960 0.000 0.000 0.226 134 G HA3 -0.164 3.796 3.960 0.000 0.000 0.226 134 G C -2.088 172.678 174.900 -0.223 0.000 1.035 134 G CA -0.311 44.663 45.100 -0.210 0.000 0.744 134 G HN 0.210 nan 8.290 nan 0.000 0.501 135 P HA 0.240 nan 4.420 nan 0.000 0.276 135 P C 0.723 177.886 177.300 -0.229 0.000 1.252 135 P CA -0.289 62.676 63.100 -0.225 0.000 0.802 135 P CB 0.627 32.255 31.700 -0.121 0.000 1.035 136 H N -0.054 119.000 119.070 -0.027 0.000 2.387 136 H HA 0.096 4.652 4.556 0.000 0.000 0.299 136 H C 0.862 176.197 175.328 0.013 0.000 1.090 136 H CA 1.566 57.611 56.048 -0.005 0.000 1.332 136 H CB -0.045 29.714 29.762 -0.006 0.000 1.386 136 H HN 0.524 nan 8.280 nan 0.000 0.516 137 A N 0.119 123.001 122.820 0.104 0.000 2.606 137 A HA 0.534 4.854 4.320 0.000 0.000 0.293 137 A C -1.135 176.477 177.584 0.046 0.000 1.082 137 A CA -0.552 51.533 52.037 0.080 0.000 0.685 137 A CB 1.632 20.695 19.000 0.104 0.000 1.284 137 A HN -0.032 nan 8.150 nan 0.000 0.408 138 V N 0.348 120.288 119.914 0.044 0.000 2.628 138 V HA 0.761 4.881 4.120 0.000 0.000 0.306 138 V C 0.291 176.409 176.094 0.039 0.000 1.045 138 V CA -0.058 62.260 62.300 0.029 0.000 0.905 138 V CB 1.820 33.658 31.823 0.024 0.000 0.997 138 V HN 1.552 nan 8.190 nan 0.000 0.436 139 A N 3.790 126.629 122.820 0.031 0.000 2.328 139 A HA 0.618 4.938 4.320 0.000 0.000 0.318 139 A C -0.509 177.083 177.584 0.013 0.000 1.347 139 A CA -0.439 51.618 52.037 0.033 0.000 0.842 139 A CB 1.082 20.109 19.000 0.046 0.000 1.148 139 A HN 0.940 nan 8.150 nan 0.000 0.499 140 V N 2.691 122.616 119.914 0.018 0.000 2.446 140 V HA 0.279 4.399 4.120 0.000 0.000 0.276 140 V C 0.083 176.178 176.094 0.001 0.000 1.030 140 V CA 0.495 62.800 62.300 0.008 0.000 1.033 140 V CB 0.621 32.455 31.823 0.018 0.000 0.993 140 V HN 0.850 nan 8.190 nan 0.000 0.477 141 E N 7.753 127.939 120.200 -0.023 0.000 2.518 141 E HA 0.443 4.793 4.350 0.000 0.000 0.240 141 E C -2.752 173.823 176.600 -0.040 0.000 0.996 141 E CA -2.143 54.237 56.400 -0.033 0.000 0.768 141 E CB 1.718 31.372 29.700 -0.076 0.000 1.329 141 E HN 0.560 nan 8.360 nan 0.000 0.408 142 P HA 0.009 nan 4.420 nan 0.000 0.262 142 P C -2.274 175.014 177.300 -0.021 0.000 1.199 142 P CA -0.915 62.178 63.100 -0.012 0.000 0.763 142 P CB 0.710 32.414 31.700 0.007 0.000 0.790 143 P HA -0.203 nan 4.420 nan 0.000 0.215 143 P C 0.930 178.222 177.300 -0.012 0.000 1.153 143 P CA 1.487 64.570 63.100 -0.027 0.000 0.853 143 P CB -0.100 31.584 31.700 -0.027 0.000 0.788 144 E N -0.660 119.533 120.200 -0.012 0.000 2.396 144 E HA -0.119 4.231 4.350 0.000 0.000 0.200 144 E C 1.516 178.099 176.600 -0.028 0.000 1.023 144 E CA 0.825 57.216 56.400 -0.015 0.000 0.857 144 E CB -1.063 28.629 29.700 -0.013 0.000 0.775 144 E HN 0.322 nan 8.360 nan 0.000 0.525 145 L N 0.226 121.434 121.223 -0.024 0.000 2.616 145 L HA 0.259 4.599 4.340 0.000 0.000 0.229 145 L C 0.485 177.347 176.870 -0.015 0.000 1.110 145 L CA -0.331 54.486 54.840 -0.039 0.000 0.884 145 L CB 0.109 42.151 42.059 -0.028 0.000 1.115 145 L HN 0.075 nan 8.230 nan 0.000 0.481 146 I N 1.365 121.941 120.570 0.010 0.000 2.668 146 I HA 0.008 4.178 4.170 0.000 0.000 0.285 146 I C 1.446 177.592 176.117 0.048 0.000 1.168 146 I CA 0.687 62.015 61.300 0.046 0.000 1.424 146 I CB 0.260 38.306 38.000 0.075 0.000 1.377 146 I HN 0.357 nan 8.210 nan 0.000 0.560 147 G N 4.264 113.102 108.800 0.063 0.000 2.225 147 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 147 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 147 G C 0.655 175.563 174.900 0.015 0.000 1.024 147 G CA 0.765 45.900 45.100 0.059 0.000 0.784 147 G HN 0.848 nan 8.290 nan 0.000 0.507 148 T N -3.758 110.786 114.554 -0.018 0.000 3.044 148 T HA 0.476 4.826 4.350 0.000 0.000 0.260 148 T C 2.355 177.008 174.700 -0.078 0.000 1.019 148 T CA 1.400 63.466 62.100 -0.057 0.000 0.921 148 T CB 0.617 69.427 68.868 -0.097 0.000 1.053 148 T HN 2.019 nan 8.240 nan 0.000 0.533 149 G N 2.677 111.449 108.800 -0.047 0.000 2.382 149 G HA2 -0.379 3.581 3.960 0.000 0.000 0.259 149 G HA3 -0.379 3.581 3.960 0.000 0.000 0.259 149 G C 0.416 175.286 174.900 -0.050 0.000 1.009 149 G CA 0.265 45.344 45.100 -0.035 0.000 0.625 149 G HN 0.663 nan 8.290 nan 0.000 0.541 150 R N 1.666 122.060 120.500 -0.177 0.000 2.605 150 R HA 0.578 4.918 4.340 0.000 0.000 0.271 150 R C 1.031 177.262 176.300 -0.115 0.000 1.418 150 R CA 0.349 56.206 56.100 -0.406 0.000 1.102 150 R CB 0.177 29.840 30.300 -1.062 0.000 1.131 150 R HN 0.667 nan 8.270 nan 0.000 0.554 151 A N 2.007 124.900 122.820 0.122 0.000 2.587 151 A HA -0.051 4.269 4.320 0.000 0.000 0.233 151 A C 1.519 179.220 177.584 0.196 0.000 1.049 151 A CA -0.067 52.054 52.037 0.139 0.000 0.754 151 A CB 0.420 19.498 19.000 0.131 0.000 0.977 151 A HN 0.622 nan 8.150 nan 0.000 0.509 152 V N 2.795 122.777 119.914 0.114 0.000 2.343 152 V HA -0.193 3.927 4.120 0.000 0.000 0.247 152 V C 2.520 178.677 176.094 0.105 0.000 1.051 152 V CA 3.096 65.460 62.300 0.106 0.000 1.036 152 V CB -0.765 31.095 31.823 0.063 0.000 0.654 152 V HN 1.338 nan 8.190 nan 0.000 0.451 153 S N -0.283 115.466 115.700 0.082 0.000 2.465 153 S HA -0.183 4.287 4.470 0.000 0.000 0.241 153 S C 1.935 176.562 174.600 0.044 0.000 1.000 153 S CA 1.609 59.842 58.200 0.055 0.000 0.964 153 S CB -0.462 62.764 63.200 0.043 0.000 0.763 153 S HN 0.740 nan 8.310 nan 0.000 0.512 154 R N -1.350 119.197 120.500 0.079 0.000 2.164 154 R HA 0.275 4.615 4.340 0.000 0.000 0.198 154 R C 1.295 177.522 176.300 -0.122 0.000 1.028 154 R CA 0.596 56.682 56.100 -0.023 0.000 1.083 154 R CB -0.111 30.171 30.300 -0.031 0.000 1.026 154 R HN 0.462 nan 8.270 nan 0.000 0.514 155 Y N 0.222 120.527 120.300 0.007 0.000 2.497 155 Y HA 0.259 4.809 4.550 0.000 0.000 0.265 155 Y C 0.882 176.786 175.900 0.007 0.000 1.111 155 Y CA 0.501 58.605 58.100 0.007 0.000 1.288 155 Y CB 0.624 39.089 38.460 0.007 0.000 1.082 155 Y HN -0.258 nan 8.280 nan 0.000 0.536 156 K N 0.455 120.940 120.400 0.142 0.000 3.350 156 K HA 0.184 4.504 4.320 0.000 0.000 0.181 156 K C -2.388 174.244 176.600 0.054 0.000 1.064 156 K CA -1.040 55.298 56.287 0.084 0.000 0.839 156 K CB 0.824 33.373 32.500 0.082 0.000 0.819 156 K HN -0.076 nan 8.250 nan 0.000 0.523 157 P HA -0.172 nan 4.420 nan 0.000 0.218 157 P C 0.354 177.667 177.300 0.022 0.000 1.149 157 P CA 1.253 64.368 63.100 0.025 0.000 0.817 157 P CB 0.456 32.161 31.700 0.009 0.000 0.785 158 E N 1.368 121.581 120.200 0.020 0.000 2.097 158 E HA -0.175 4.175 4.350 0.000 0.000 0.196 158 E C 2.357 178.970 176.600 0.022 0.000 1.000 158 E CA 1.784 58.195 56.400 0.018 0.000 0.804 158 E CB -1.545 28.165 29.700 0.017 0.000 0.740 158 E HN 0.252 nan 8.360 nan 0.000 0.454 159 A N 0.860 123.695 122.820 0.025 0.000 1.940 159 A HA -0.165 4.155 4.320 0.000 0.000 0.219 159 A C 2.290 179.889 177.584 0.026 0.000 1.176 159 A CA 1.403 53.455 52.037 0.025 0.000 0.631 159 A CB -0.687 18.328 19.000 0.026 0.000 0.814 159 A HN 0.228 nan 8.150 nan 0.000 0.446 160 I N -0.417 120.169 120.570 0.028 0.000 2.202 160 I HA -0.197 3.973 4.170 0.000 0.000 0.242 160 I C 2.334 178.467 176.117 0.027 0.000 1.091 160 I CA 1.208 62.525 61.300 0.029 0.000 1.368 160 I CB -0.461 37.557 38.000 0.029 0.000 1.058 160 I HN 0.162 nan 8.210 nan 0.000 0.410 161 V N 0.603 120.530 119.914 0.023 0.000 2.295 161 V HA -0.291 3.829 4.120 0.000 0.000 0.246 161 V C 2.432 178.540 176.094 0.023 0.000 1.049 161 V CA 1.983 64.295 62.300 0.020 0.000 1.024 161 V CB -0.766 31.066 31.823 0.015 0.000 0.648 161 V HN 0.429 nan 8.190 nan 0.000 0.447 162 E N 0.078 120.293 120.200 0.024 0.000 2.070 162 E HA -0.234 4.116 4.350 0.000 0.000 0.197 162 E C 2.304 178.926 176.600 0.036 0.000 1.004 162 E CA 2.026 58.442 56.400 0.027 0.000 0.805 162 E CB -0.150 29.565 29.700 0.025 0.000 0.744 162 E HN 0.648 nan 8.360 nan 0.000 0.451 163 T N 0.149 114.725 114.554 0.037 0.000 2.708 163 T HA -0.130 4.220 4.350 0.000 0.000 0.266 163 T C 1.946 176.678 174.700 0.053 0.000 1.037 163 T CA 1.258 63.386 62.100 0.046 0.000 1.146 163 T CB -0.220 68.672 68.868 0.041 0.000 0.865 163 T HN 0.010 nan 8.240 nan 0.000 0.435 164 V N 1.447 121.387 119.914 0.043 0.000 2.332 164 V HA -0.147 3.973 4.120 0.000 0.000 0.248 164 V C 2.783 178.900 176.094 0.039 0.000 1.055 164 V CA 2.011 64.335 62.300 0.042 0.000 1.038 164 V CB -1.411 30.431 31.823 0.032 0.000 0.651 164 V HN 0.606 nan 8.190 nan 0.000 0.450 165 G N -0.070 108.749 108.800 0.033 0.000 2.484 165 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 165 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 165 G C 1.548 176.471 174.900 0.038 0.000 1.219 165 G CA 1.107 46.222 45.100 0.025 0.000 0.791 165 G HN 0.445 nan 8.290 nan 0.000 0.550 166 L N 0.229 121.492 121.223 0.068 0.000 2.021 166 L HA -0.175 4.165 4.340 0.000 0.000 0.215 166 L C 3.048 180.012 176.870 0.157 0.000 1.074 166 L CA 0.994 55.911 54.840 0.130 0.000 0.760 166 L CB -0.765 41.363 42.059 0.115 0.000 0.889 166 L HN 0.121 nan 8.230 nan 0.000 0.433 167 V N -0.201 119.791 119.914 0.130 0.000 2.307 167 V HA -0.256 3.864 4.120 0.000 0.000 0.245 167 V C 2.682 178.837 176.094 0.100 0.000 1.045 167 V CA 2.008 64.407 62.300 0.165 0.000 1.024 167 V CB -0.702 31.211 31.823 0.149 0.000 0.651 167 V HN 0.648 nan 8.190 nan 0.000 0.449 168 S N 0.840 116.570 115.700 0.052 0.000 2.402 168 S HA -0.249 4.221 4.470 0.000 0.000 0.229 168 S C 2.074 176.642 174.600 -0.054 0.000 1.021 168 S CA 1.526 59.733 58.200 0.012 0.000 0.974 168 S CB -0.516 62.690 63.200 0.009 0.000 0.800 168 S HN 0.614 nan 8.310 nan 0.000 0.484 169 R N 0.252 120.700 120.500 -0.087 0.000 2.115 169 R HA -0.034 4.306 4.340 0.000 0.000 0.226 169 R C 2.183 178.224 176.300 -0.431 0.000 1.100 169 R CA 1.455 57.419 56.100 -0.226 0.000 0.980 169 R CB -0.204 29.956 30.300 -0.232 0.000 0.875 169 R HN 0.566 nan 8.270 nan 0.000 0.445 170 H N -1.660 117.222 119.070 -0.313 0.000 2.422 170 H HA 0.109 4.665 4.556 0.000 0.000 0.303 170 H C -0.098 174.627 175.328 -1.005 0.000 1.033 170 H CA 0.724 56.329 56.048 -0.738 0.000 1.335 170 H CB 0.553 29.701 29.762 -1.023 0.000 1.458 170 H HN 0.084 nan 8.280 nan 0.000 0.556 171 F N 1.888 121.910 119.950 0.120 0.000 2.622 171 F HA 0.270 4.797 4.527 0.000 0.000 0.338 171 F C -1.818 174.005 175.800 0.039 0.000 1.334 171 F CA -1.892 56.145 58.000 0.061 0.000 1.179 171 F CB 1.316 40.345 39.000 0.048 0.000 1.471 171 F HN -0.053 nan 8.300 nan 0.000 0.576 172 P HA -0.233 nan 4.420 nan 0.000 0.217 172 P C 0.654 178.004 177.300 0.084 0.000 1.148 172 P CA 1.676 64.816 63.100 0.066 0.000 0.828 172 P CB 0.287 32.000 31.700 0.021 0.000 0.783 173 E N -0.479 119.782 120.200 0.101 0.000 2.409 173 E HA 0.013 4.363 4.350 0.000 0.000 0.198 173 E C 0.725 177.378 176.600 0.087 0.000 1.024 173 E CA 0.206 56.657 56.400 0.086 0.000 0.861 173 E CB -0.945 28.804 29.700 0.081 0.000 0.788 173 E HN 0.143 nan 8.360 nan 0.000 0.521 174 V N 1.459 121.437 119.914 0.107 0.000 2.439 174 V HA 0.238 4.358 4.120 0.000 0.000 0.282 174 V C 0.162 176.309 176.094 0.088 0.000 1.039 174 V CA -0.616 61.736 62.300 0.086 0.000 0.913 174 V CB 1.722 33.598 31.823 0.088 0.000 0.983 174 V HN 0.090 nan 8.190 nan 0.000 0.460 175 S N 3.450 119.199 115.700 0.081 0.000 2.672 175 S HA 0.667 5.137 4.470 0.000 0.000 0.276 175 S C -0.393 174.249 174.600 0.070 0.000 1.207 175 S CA -0.600 57.645 58.200 0.075 0.000 1.002 175 S CB 1.862 65.107 63.200 0.076 0.000 0.998 175 S HN 0.456 nan 8.310 nan 0.000 0.542 176 V N 2.983 122.935 119.914 0.062 0.000 2.444 176 V HA 0.515 4.635 4.120 0.000 0.000 0.294 176 V C -0.040 176.085 176.094 0.052 0.000 1.022 176 V CA -0.597 61.737 62.300 0.057 0.000 0.850 176 V CB 0.730 32.585 31.823 0.054 0.000 0.992 176 V HN 0.815 nan 8.190 nan 0.000 0.426 177 I N 1.639 122.241 120.570 0.053 0.000 3.237 177 I HA 0.944 5.114 4.170 0.000 0.000 0.308 177 I C -0.227 175.918 176.117 0.047 0.000 1.093 177 I CA -0.519 60.812 61.300 0.052 0.000 1.001 177 I CB 2.515 40.552 38.000 0.062 0.000 1.245 177 I HN 0.536 nan 8.210 nan 0.000 0.485 178 T N -0.171 114.411 114.554 0.045 0.000 2.816 178 T HA 0.823 5.173 4.350 0.000 0.000 0.299 178 T C -0.758 173.970 174.700 0.046 0.000 1.230 178 T CA -0.166 61.958 62.100 0.041 0.000 1.007 178 T CB 1.777 70.668 68.868 0.038 0.000 1.289 178 T HN 1.292 nan 8.240 nan 0.000 0.508 179 G N -0.166 108.659 108.800 0.042 0.000 2.550 179 G HA2 0.732 4.692 3.960 0.000 0.000 0.293 179 G HA3 0.732 4.692 3.960 0.000 0.000 0.293 179 G C -0.830 174.096 174.900 0.043 0.000 1.402 179 G CA 0.003 45.134 45.100 0.051 0.000 0.784 179 G HN 1.766 nan 8.290 nan 0.000 0.482 180 A N -1.542 121.310 122.820 0.053 0.000 3.938 180 A HA 0.511 4.831 4.320 0.000 0.000 0.251 180 A C 1.325 178.929 177.584 0.033 0.000 1.125 180 A CA 1.244 53.307 52.037 0.043 0.000 0.770 180 A CB -1.319 17.694 19.000 0.021 0.000 1.162 180 A HN 2.990 nan 8.150 nan 0.000 0.387 181 G N -0.397 108.424 108.800 0.036 0.000 2.184 181 G HA2 -0.028 3.932 3.960 0.000 0.000 0.206 181 G HA3 -0.028 3.932 3.960 0.000 0.000 0.206 181 G C 0.100 175.021 174.900 0.035 0.000 0.995 181 G CA -0.031 45.081 45.100 0.019 0.000 0.651 181 G HN 1.621 nan 8.290 nan 0.000 0.511 182 I N 2.903 123.499 120.570 0.044 0.000 2.755 182 I HA 0.099 4.269 4.170 0.000 0.000 0.303 182 I C 1.659 177.795 176.117 0.031 0.000 1.168 182 I CA 1.182 62.508 61.300 0.043 0.000 1.588 182 I CB -0.678 37.347 38.000 0.042 0.000 1.509 182 I HN 0.723 nan 8.210 nan 0.000 0.734 183 E N 3.576 123.793 120.200 0.028 0.000 2.201 183 E HA 0.003 4.353 4.350 0.000 0.000 0.193 183 E C 0.838 177.443 176.600 0.009 0.000 0.957 183 E CA -0.040 56.368 56.400 0.013 0.000 0.858 183 E CB 0.171 29.876 29.700 0.009 0.000 0.816 183 E HN 0.478 nan 8.360 nan 0.000 0.475 184 S N -0.296 115.414 115.700 0.017 0.000 2.687 184 S HA 0.463 4.933 4.470 0.000 0.000 0.283 184 S C 1.236 175.839 174.600 0.005 0.000 1.170 184 S CA -0.318 57.887 58.200 0.009 0.000 1.008 184 S CB 1.468 64.676 63.200 0.014 0.000 1.026 184 S HN 0.197 nan 8.310 nan 0.000 0.541 185 G N 0.533 109.331 108.800 -0.003 0.000 2.471 185 G HA2 -0.103 3.857 3.960 0.000 0.000 0.219 185 G HA3 -0.103 3.857 3.960 0.000 0.000 0.219 185 G C 0.836 175.736 174.900 -0.000 0.000 1.125 185 G CA 0.554 45.650 45.100 -0.007 0.000 0.775 185 G HN 0.763 nan 8.290 nan 0.000 0.548 186 D N 1.159 121.562 120.400 0.004 0.000 2.097 186 D HA -0.079 4.561 4.640 0.000 0.000 0.197 186 D C 2.027 178.334 176.300 0.012 0.000 0.984 186 D CA 0.903 54.906 54.000 0.005 0.000 0.826 186 D CB -0.256 40.547 40.800 0.005 0.000 0.973 186 D HN 0.111 nan 8.370 nan 0.000 0.460 187 D N 0.576 120.988 120.400 0.020 0.000 2.157 187 D HA -0.144 4.496 4.640 0.000 0.000 0.191 187 D C 2.264 178.579 176.300 0.025 0.000 1.004 187 D CA 0.657 54.675 54.000 0.031 0.000 0.854 187 D CB -0.489 40.337 40.800 0.042 0.000 0.936 187 D HN 0.077 nan 8.370 nan 0.000 0.446 188 V N 1.043 120.969 119.914 0.019 0.000 2.490 188 V HA -0.235 3.885 4.120 0.000 0.000 0.250 188 V C 2.437 178.539 176.094 0.013 0.000 1.061 188 V CA 1.774 64.084 62.300 0.016 0.000 1.064 188 V CB -0.743 31.086 31.823 0.009 0.000 0.670 188 V HN 0.225 nan 8.190 nan 0.000 0.461 189 A N -0.088 122.738 122.820 0.009 0.000 1.872 189 A HA 0.008 4.328 4.320 0.000 0.000 0.214 189 A C 2.455 180.045 177.584 0.009 0.000 1.187 189 A CA 1.739 53.780 52.037 0.007 0.000 0.614 189 A CB -0.793 18.209 19.000 0.003 0.000 0.826 189 A HN 0.530 nan 8.150 nan 0.000 0.442 190 A N 0.219 123.045 122.820 0.010 0.000 1.873 190 A HA 0.051 4.371 4.320 0.000 0.000 0.218 190 A C 2.540 180.132 177.584 0.014 0.000 1.193 190 A CA 2.551 54.593 52.037 0.009 0.000 0.629 190 A CB -1.266 17.739 19.000 0.009 0.000 0.826 190 A HN 1.198 nan 8.150 nan 0.000 0.447 191 A N -0.566 122.266 122.820 0.020 0.000 1.948 191 A HA -0.118 4.202 4.320 0.000 0.000 0.220 191 A C 2.185 179.781 177.584 0.021 0.000 1.177 191 A CA 1.722 53.773 52.037 0.024 0.000 0.636 191 A CB -0.612 18.406 19.000 0.029 0.000 0.815 191 A HN 0.514 nan 8.150 nan 0.000 0.449 192 L N -1.613 119.620 121.223 0.017 0.000 2.072 192 L HA -0.126 4.214 4.340 0.000 0.000 0.205 192 L C 2.829 179.707 176.870 0.014 0.000 1.079 192 L CA 1.189 56.039 54.840 0.016 0.000 0.752 192 L CB -0.461 41.606 42.059 0.013 0.000 0.906 192 L HN 0.336 nan 8.230 nan 0.000 0.436 193 R N 0.292 120.799 120.500 0.011 0.000 2.091 193 R HA -0.146 4.194 4.340 0.000 0.000 0.238 193 R C 2.056 178.361 176.300 0.009 0.000 1.136 193 R CA 1.205 57.310 56.100 0.008 0.000 0.959 193 R CB -0.444 29.859 30.300 0.005 0.000 0.856 193 R HN 0.311 nan 8.270 nan 0.000 0.437 194 L N -0.176 121.054 121.223 0.012 0.000 2.633 194 L HA 0.010 4.350 4.340 0.000 0.000 0.235 194 L C 1.199 178.079 176.870 0.016 0.000 1.163 194 L CA 0.741 55.589 54.840 0.013 0.000 0.859 194 L CB -0.109 41.959 42.059 0.016 0.000 0.973 194 L HN 0.583 nan 8.230 nan 0.000 0.451 195 G N -1.243 107.568 108.800 0.017 0.000 2.179 195 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 195 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 195 G C 0.404 175.319 174.900 0.025 0.000 0.990 195 G CA 0.065 45.176 45.100 0.020 0.000 0.646 195 G HN 0.225 nan 8.290 nan 0.000 0.517 196 T N 0.660 115.230 114.554 0.026 0.000 2.898 196 T HA 0.475 4.825 4.350 0.000 0.000 0.301 196 T C 1.276 175.995 174.700 0.031 0.000 1.049 196 T CA 0.014 62.133 62.100 0.031 0.000 1.095 196 T CB 0.579 69.466 68.868 0.031 0.000 0.976 196 T HN 0.219 nan 8.240 nan 0.000 0.539 197 R N 1.448 121.970 120.500 0.036 0.000 2.546 197 R HA 0.379 4.719 4.340 0.000 0.000 0.320 197 R C 0.602 176.924 176.300 0.037 0.000 1.021 197 R CA -0.248 55.874 56.100 0.036 0.000 1.088 197 R CB 0.653 30.978 30.300 0.042 0.000 1.278 197 R HN 0.809 nan 8.270 nan 0.000 0.557 198 G N -0.423 108.398 108.800 0.036 0.000 2.324 198 G HA2 0.209 4.169 3.960 0.000 0.000 0.293 198 G HA3 0.209 4.169 3.960 0.000 0.000 0.293 198 G C -1.836 173.087 174.900 0.038 0.000 1.297 198 G CA -0.620 44.501 45.100 0.035 0.000 0.853 198 G HN -0.064 nan 8.290 nan 0.000 0.535 199 V N -0.266 119.671 119.914 0.037 0.000 3.049 199 V HA 0.810 4.930 4.120 0.000 0.000 0.309 199 V C -1.240 174.884 176.094 0.050 0.000 1.148 199 V CA -0.779 61.547 62.300 0.042 0.000 0.990 199 V CB 2.062 33.905 31.823 0.034 0.000 1.039 199 V HN 1.113 nan 8.190 nan 0.000 0.430 200 L N 5.543 126.803 121.223 0.062 0.000 2.376 200 L HA 0.901 5.241 4.340 0.000 0.000 0.275 200 L C -1.147 175.775 176.870 0.086 0.000 0.987 200 L CA -0.168 54.720 54.840 0.080 0.000 0.828 200 L CB 1.373 43.492 42.059 0.099 0.000 1.249 200 L HN 0.625 nan 8.230 nan 0.000 0.409 201 L N 3.383 124.660 121.223 0.090 0.000 2.479 201 L HA 1.107 5.447 4.340 0.000 0.000 0.255 201 L C -0.361 176.581 176.870 0.119 0.000 1.026 201 L CA 0.227 55.124 54.840 0.094 0.000 0.842 201 L CB 1.367 43.465 42.059 0.065 0.000 1.444 201 L HN 0.507 nan 8.230 nan 0.000 0.409 202 A N 0.114 123.010 122.820 0.126 0.000 1.761 202 A HA 0.368 4.688 4.320 0.000 0.000 0.168 202 A C 1.581 179.212 177.584 0.079 0.000 1.884 202 A CA 0.818 52.954 52.037 0.166 0.000 1.217 202 A CB -0.659 18.497 19.000 0.260 0.000 0.934 202 A HN 0.743 nan 8.150 nan 0.000 0.682 203 S N 0.999 116.733 115.700 0.056 0.000 2.414 203 S HA -0.306 4.164 4.470 0.000 0.000 0.238 203 S C 2.265 176.804 174.600 -0.102 0.000 1.055 203 S CA 2.520 60.668 58.200 -0.088 0.000 1.174 203 S CB -0.926 62.254 63.200 -0.033 0.000 1.087 203 S HN 1.179 nan 8.310 nan 0.000 0.428 204 A N 1.545 124.339 122.820 -0.043 0.000 1.896 204 A HA -0.170 4.150 4.320 0.000 0.000 0.220 204 A C 2.369 179.921 177.584 -0.055 0.000 1.206 204 A CA 2.652 54.664 52.037 -0.042 0.000 0.647 204 A CB -1.381 17.610 19.000 -0.014 0.000 0.828 204 A HN 0.661 nan 8.150 nan 0.000 0.455 205 A N -1.183 121.613 122.820 -0.039 0.000 1.840 205 A HA 0.102 4.422 4.320 0.000 0.000 0.214 205 A C 2.218 179.743 177.584 -0.099 0.000 1.198 205 A CA 1.599 53.609 52.037 -0.045 0.000 0.608 205 A CB -1.064 17.938 19.000 0.002 0.000 0.839 205 A HN 0.505 nan 8.150 nan 0.000 0.443 206 V N 0.294 120.130 119.914 -0.130 0.000 2.392 206 V HA -0.245 3.875 4.120 0.000 0.000 0.249 206 V C 1.961 177.905 176.094 -0.250 0.000 1.059 206 V CA 2.345 64.509 62.300 -0.227 0.000 1.051 206 V CB -0.645 31.032 31.823 -0.244 0.000 0.658 206 V HN 0.531 nan 8.190 nan 0.000 0.455 207 K N -0.225 120.029 120.400 -0.243 0.000 2.397 207 K HA 0.397 4.717 4.320 0.000 0.000 0.202 207 K C 0.581 177.103 176.600 -0.131 0.000 1.022 207 K CA 0.079 56.240 56.287 -0.211 0.000 1.141 207 K CB 0.553 32.903 32.500 -0.250 0.000 0.857 207 K HN 0.431 nan 8.250 nan 0.000 0.514 208 A N 1.498 124.254 122.820 -0.107 0.000 2.425 208 A HA 0.070 4.390 4.320 0.000 0.000 0.249 208 A C 0.760 178.308 177.584 -0.060 0.000 1.084 208 A CA -0.088 51.907 52.037 -0.072 0.000 0.781 208 A CB 0.437 19.402 19.000 -0.058 0.000 1.019 208 A HN 0.211 nan 8.150 nan 0.000 0.490 209 K N 0.310 120.684 120.400 -0.043 0.000 2.097 209 K HA -0.075 4.245 4.320 0.000 0.000 0.205 209 K C -0.115 176.473 176.600 -0.019 0.000 1.050 209 K CA 1.317 57.585 56.287 -0.033 0.000 0.938 209 K CB 0.187 32.672 32.500 -0.024 0.000 0.718 209 K HN 0.703 nan 8.250 nan 0.000 0.442 210 D N -0.146 120.248 120.400 -0.011 0.000 2.434 210 D HA 0.168 4.808 4.640 0.000 0.000 0.275 210 D C -2.244 174.067 176.300 0.018 0.000 1.172 210 D CA -2.435 51.575 54.000 0.015 0.000 0.916 210 D CB 1.290 42.108 40.800 0.029 0.000 1.041 210 D HN -0.216 nan 8.370 nan 0.000 0.501 211 P HA -0.232 nan 4.420 nan 0.000 0.216 211 P C 1.255 178.577 177.300 0.035 0.000 1.167 211 P CA 1.197 64.301 63.100 0.006 0.000 0.914 211 P CB -0.020 31.679 31.700 -0.001 0.000 0.793 212 Y N 0.464 120.752 120.300 -0.021 0.000 2.081 212 Y HA -0.293 4.257 4.550 0.000 0.000 0.280 212 Y C 2.351 178.246 175.900 -0.009 0.000 1.163 212 Y CA 2.010 60.103 58.100 -0.011 0.000 1.135 212 Y CB -1.200 37.254 38.460 -0.010 0.000 0.970 212 Y HN -0.114 nan 8.280 nan 0.000 0.498 213 A N 0.122 122.900 122.820 -0.070 0.000 1.883 213 A HA -0.240 4.080 4.320 0.000 0.000 0.217 213 A C 2.205 179.691 177.584 -0.164 0.000 1.186 213 A CA 2.187 54.137 52.037 -0.146 0.000 0.624 213 A CB -0.808 18.194 19.000 0.004 0.000 0.822 213 A HN 0.433 nan 8.150 nan 0.000 0.444 214 K N 0.197 120.539 120.400 -0.096 0.000 2.057 214 K HA -0.023 4.297 4.320 0.000 0.000 0.207 214 K C 1.605 178.146 176.600 -0.099 0.000 1.049 214 K CA 1.649 57.888 56.287 -0.079 0.000 0.931 214 K CB -0.579 31.889 32.500 -0.053 0.000 0.714 214 K HN 0.530 nan 8.250 nan 0.000 0.440 215 I N -0.227 120.271 120.570 -0.120 0.000 2.286 215 I HA -0.243 3.927 4.170 0.000 0.000 0.248 215 I C 1.980 178.003 176.117 -0.156 0.000 1.115 215 I CA 0.751 61.985 61.300 -0.109 0.000 1.392 215 I CB -0.159 37.793 38.000 -0.080 0.000 1.065 215 I HN -0.065 nan 8.210 nan 0.000 0.418 216 V N 0.796 120.543 119.914 -0.278 0.000 2.343 216 V HA -0.305 3.815 4.120 0.000 0.000 0.247 216 V C 2.525 178.530 176.094 -0.148 0.000 1.051 216 V CA 2.129 64.267 62.300 -0.270 0.000 1.036 216 V CB -0.634 30.933 31.823 -0.426 0.000 0.654 216 V HN 0.510 nan 8.190 nan 0.000 0.451 217 E N 0.099 120.223 120.200 -0.127 0.000 2.058 217 E HA -0.239 4.111 4.350 0.000 0.000 0.194 217 E C 2.219 178.787 176.600 -0.054 0.000 0.997 217 E CA 1.664 58.019 56.400 -0.075 0.000 0.801 217 E CB -0.143 29.521 29.700 -0.060 0.000 0.746 217 E HN 0.582 nan 8.360 nan 0.000 0.450 218 L N 0.168 121.359 121.223 -0.054 0.000 2.093 218 L HA -0.108 4.232 4.340 0.000 0.000 0.208 218 L C 2.594 179.447 176.870 -0.029 0.000 1.085 218 L CA 1.107 55.928 54.840 -0.032 0.000 0.755 218 L CB -0.297 41.748 42.059 -0.024 0.000 0.904 218 L HN 0.181 nan 8.230 nan 0.000 0.435 219 A N -0.642 122.153 122.820 -0.043 0.000 2.072 219 A HA -0.120 4.200 4.320 0.000 0.000 0.216 219 A C 2.293 179.859 177.584 -0.030 0.000 1.156 219 A CA 0.729 52.745 52.037 -0.034 0.000 0.701 219 A CB -0.237 18.738 19.000 -0.041 0.000 0.816 219 A HN 0.242 nan 8.150 nan 0.000 0.458 220 K N 0.186 120.563 120.400 -0.038 0.000 2.089 220 K HA -0.164 4.156 4.320 0.000 0.000 0.210 220 K C -1.045 175.544 176.600 -0.017 0.000 1.048 220 K CA 1.966 58.235 56.287 -0.030 0.000 0.926 220 K CB -0.796 31.683 32.500 -0.034 0.000 0.714 220 K HN 0.310 nan 8.250 nan 0.000 0.448 221 P HA -0.158 nan 4.420 nan 0.000 0.221 221 P C 0.816 178.114 177.300 -0.003 0.000 1.145 221 P CA 0.939 64.035 63.100 -0.006 0.000 0.795 221 P CB 0.092 31.790 31.700 -0.004 0.000 0.775 222 L N -1.333 119.887 121.223 -0.005 0.000 2.240 222 L HA -0.003 4.337 4.340 0.000 0.000 0.211 222 L C 1.272 178.141 176.870 -0.001 0.000 1.106 222 L CA 0.970 55.809 54.840 -0.002 0.000 0.793 222 L CB -1.192 40.865 42.059 -0.003 0.000 0.927 222 L HN 0.100 nan 8.230 nan 0.000 0.446 223 S N 0.141 115.838 115.700 -0.004 0.000 2.603 223 S HA 0.600 5.070 4.470 0.000 0.000 0.268 223 S C 0.035 174.635 174.600 -0.000 0.000 1.317 223 S CA 0.085 58.283 58.200 -0.002 0.000 1.012 223 S CB 1.887 65.085 63.200 -0.004 0.000 0.926 223 S HN 0.396 nan 8.310 nan 0.000 0.539 224 E N 0.000 120.201 120.200 0.001 0.000 2.725 224 E HA 0.000 4.350 4.350 0.000 0.000 0.291 224 E CA 0.000 nan 56.400 nan 0.000 0.976 224 E CB 0.000 nan 29.700 nan 0.000 0.812 224 E HN 0.000 nan 8.360 nan 0.000 0.440