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 1te2_1_A DATA FIRST_RESID 5 DATA SEQUENCE RQILAAIFDX DGLLIDSEPL WDRAELDVXA SLGVDISRRN ELPDTLGLRI DATA SEQUENCE DXVVDLWYAR QPWNGPSRQE VVERVIARAI SLVEETRPLL PGVREAVALC DATA SEQUENCE KEQGLLVGLA SASPLHXLEK VLTXFDLRDS FDALASAEKL PYSKPHPQVY DATA SEQUENCE LDCAAKLGVD PLTCVALEDS VNGXIASKAA RXRSIVVPAP EAQNDPRFVL DATA SEQUENCE ANVKLSSLTE LTAKDLLG 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.290 176.300 -0.017 0.000 0.893 5 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 5 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 6 Q N 5.714 125.505 119.800 -0.015 0.000 2.296 6 Q HA 0.347 4.688 4.340 0.001 0.000 0.257 6 Q C -0.470 175.521 176.000 -0.015 0.000 0.942 6 Q CA -0.726 55.069 55.803 -0.013 0.000 0.939 6 Q CB 0.871 29.603 28.738 -0.009 0.000 1.198 6 Q HN 0.535 nan 8.270 nan 0.000 0.429 7 I N 6.240 126.799 120.570 -0.018 0.000 2.342 7 I HA 0.049 4.220 4.170 0.001 0.000 0.291 7 I C 0.630 176.738 176.117 -0.014 0.000 1.010 7 I CA 0.157 61.445 61.300 -0.021 0.000 1.308 7 I CB 1.132 39.115 38.000 -0.029 0.000 1.400 7 I HN 0.867 nan 8.210 nan 0.000 0.488 8 L N 4.863 126.080 121.223 -0.011 0.000 2.672 8 L HA 0.420 4.761 4.340 0.001 0.000 0.236 8 L C 0.640 177.509 176.870 -0.001 0.000 1.092 8 L CA 0.172 55.009 54.840 -0.004 0.000 0.887 8 L CB 0.456 42.516 42.059 0.001 0.000 1.168 8 L HN 0.689 nan 8.230 nan 0.000 0.502 9 A N 0.214 123.031 122.820 -0.004 0.000 2.549 9 A HA 0.830 5.151 4.320 0.001 0.000 0.297 9 A C -1.330 176.245 177.584 -0.016 0.000 1.061 9 A CA -0.269 51.769 52.037 0.003 0.000 0.690 9 A CB 1.474 20.488 19.000 0.024 0.000 1.287 9 A HN -0.007 nan 8.150 nan 0.000 0.402 10 A N 1.467 124.276 122.820 -0.018 0.000 2.318 10 A HA 0.762 5.083 4.320 0.001 0.000 0.317 10 A C -0.758 176.814 177.584 -0.020 0.000 1.159 10 A CA -0.339 51.646 52.037 -0.087 0.000 0.799 10 A CB 0.328 19.244 19.000 -0.140 0.000 1.194 10 A HN 0.735 nan 8.150 nan 0.000 0.479 11 I N 2.421 122.972 120.570 -0.031 0.000 2.389 11 I HA 0.340 4.511 4.170 0.001 0.000 0.288 11 I C -1.116 175.060 176.117 0.098 0.000 0.999 11 I CA -0.244 61.154 61.300 0.163 0.000 1.129 11 I CB 1.372 39.546 38.000 0.290 0.000 1.288 11 I HN 0.567 nan 8.210 nan 0.000 0.444 12 F N 3.821 123.922 119.950 0.251 0.000 2.394 12 F HA 0.232 4.760 4.527 0.001 0.000 0.340 12 F C 0.826 176.734 175.800 0.181 0.000 1.105 12 F CA -0.279 57.856 58.000 0.225 0.000 1.124 12 F CB 0.852 40.022 39.000 0.283 0.000 1.145 12 F HN 0.468 nan 8.300 nan 0.000 0.505 16 G N 1.294 110.159 108.800 0.108 0.000 2.199 16 G HA2 -0.280 3.680 3.960 0.001 0.000 0.254 16 G HA3 -0.280 3.680 3.960 0.001 0.000 0.254 16 G C 0.541 175.485 174.900 0.073 0.000 0.982 16 G CA 0.537 45.689 45.100 0.087 0.000 0.632 16 G HN 0.476 nan 8.290 nan 0.000 0.529 17 L N -0.640 120.633 121.223 0.083 0.000 2.614 17 L HA 0.505 4.846 4.340 0.001 0.000 0.185 17 L C 2.508 179.429 176.870 0.086 0.000 1.098 17 L CA 1.239 56.139 54.840 0.099 0.000 0.852 17 L CB -0.579 41.569 42.059 0.148 0.000 1.213 17 L HN 0.276 nan 8.230 nan 0.000 0.491 18 L N 0.767 122.031 121.223 0.067 0.000 2.249 18 L HA 0.145 4.486 4.340 0.001 0.000 0.207 18 L C 0.817 177.632 176.870 -0.093 0.000 1.090 18 L CA 0.514 55.339 54.840 -0.024 0.000 0.802 18 L CB 0.217 42.247 42.059 -0.048 0.000 0.947 18 L HN 0.256 nan 8.230 nan 0.000 0.453 19 I N -4.863 115.692 120.570 -0.025 0.000 2.730 19 I HA 0.397 4.568 4.170 0.001 0.000 0.298 19 I C -0.912 175.229 176.117 0.039 0.000 1.089 19 I CA -0.823 60.465 61.300 -0.019 0.000 1.041 19 I CB 2.177 40.204 38.000 0.046 0.000 1.235 19 I HN -0.271 nan 8.210 nan 0.000 0.423 20 D N 3.152 123.575 120.400 0.037 0.000 2.741 20 D HA 0.161 4.801 4.640 0.001 0.000 0.233 20 D C 1.017 177.370 176.300 0.088 0.000 1.160 20 D CA 0.086 54.121 54.000 0.058 0.000 1.003 20 D CB 0.338 41.161 40.800 0.038 0.000 1.064 20 D HN 0.661 nan 8.370 nan 0.000 0.503 21 S N 0.193 115.974 115.700 0.135 0.000 2.517 21 S HA 0.021 4.491 4.470 0.001 0.000 0.214 21 S C 1.553 176.329 174.600 0.294 0.000 0.991 21 S CA -0.270 58.038 58.200 0.180 0.000 0.906 21 S CB 0.247 63.594 63.200 0.245 0.000 0.789 21 S HN 0.159 nan 8.310 nan 0.000 0.513 22 E N 2.661 123.014 120.200 0.255 0.000 2.058 22 E HA -0.069 4.282 4.350 0.001 0.000 0.194 22 E C -0.591 176.137 176.600 0.214 0.000 0.997 22 E CA 1.519 58.067 56.400 0.247 0.000 0.801 22 E CB -1.588 28.201 29.700 0.148 0.000 0.746 22 E HN 0.525 nan 8.360 nan 0.000 0.450 23 P HA -0.089 nan 4.420 nan 0.000 0.221 23 P C 1.764 179.121 177.300 0.096 0.000 1.150 23 P CA 0.980 64.145 63.100 0.109 0.000 0.800 23 P CB -0.093 31.651 31.700 0.074 0.000 0.787 24 L N -2.537 118.733 121.223 0.078 0.000 2.072 24 L HA -0.035 4.306 4.340 0.001 0.000 0.205 24 L C 2.752 179.612 176.870 -0.018 0.000 1.079 24 L CA 1.397 56.230 54.840 -0.011 0.000 0.752 24 L CB -1.200 40.804 42.059 -0.091 0.000 0.906 24 L HN -0.050 nan 8.230 nan 0.000 0.436 25 W N 1.079 122.397 121.300 0.030 0.000 2.342 25 W HA -0.208 4.453 4.660 0.001 0.000 0.297 25 W C 2.348 178.891 176.519 0.040 0.000 1.213 25 W CA 0.994 58.360 57.345 0.034 0.000 1.251 25 W CB -0.294 29.191 29.460 0.042 0.000 1.136 25 W HN 0.183 nan 8.180 nan 0.000 0.526 26 D N -0.385 120.179 120.400 0.273 0.000 2.097 26 D HA -0.191 4.449 4.640 0.001 0.000 0.195 26 D C 2.027 178.399 176.300 0.119 0.000 0.989 26 D CA 1.447 55.559 54.000 0.188 0.000 0.827 26 D CB -0.508 40.380 40.800 0.146 0.000 0.966 26 D HN -0.031 nan 8.370 nan 0.000 0.456 27 R N 1.152 121.697 120.500 0.076 0.000 2.081 27 R HA -0.010 4.331 4.340 0.001 0.000 0.235 27 R C 1.931 178.231 176.300 0.000 0.000 1.131 27 R CA 1.759 57.874 56.100 0.025 0.000 0.960 27 R CB -0.812 29.490 30.300 0.004 0.000 0.856 27 R HN 0.087 nan 8.270 nan 0.000 0.436 28 A N 0.598 123.418 122.820 -0.000 0.000 1.883 28 A HA -0.184 4.136 4.320 0.001 0.000 0.217 28 A C 2.052 179.638 177.584 0.002 0.000 1.186 28 A CA 1.807 53.829 52.037 -0.025 0.000 0.624 28 A CB -0.573 18.387 19.000 -0.067 0.000 0.822 28 A HN 0.559 nan 8.150 nan 0.000 0.444 29 E N -0.801 119.442 120.200 0.072 0.000 2.051 29 E HA -0.189 4.162 4.350 0.001 0.000 0.192 29 E C 2.003 178.552 176.600 -0.085 0.000 0.991 29 E CA 1.269 57.700 56.400 0.052 0.000 0.799 29 E CB -0.292 29.517 29.700 0.182 0.000 0.748 29 E HN 0.534 nan 8.360 nan 0.000 0.449 30 L N 1.756 122.949 121.223 -0.050 0.000 1.994 30 L HA -0.191 4.150 4.340 0.001 0.000 0.208 30 L C 1.524 178.310 176.870 -0.141 0.000 1.071 30 L CA 2.029 56.808 54.840 -0.101 0.000 0.745 30 L CB -0.480 41.562 42.059 -0.028 0.000 0.892 30 L HN -0.054 nan 8.230 nan 0.000 0.431 31 D N -0.210 120.130 120.400 -0.101 0.000 2.117 31 D HA -0.080 4.561 4.640 0.001 0.000 0.197 31 D C 1.287 177.500 176.300 -0.144 0.000 0.987 31 D CA 1.056 54.993 54.000 -0.105 0.000 0.829 31 D CB -0.426 40.327 40.800 -0.078 0.000 0.961 31 D HN 0.240 nan 8.370 nan 0.000 0.460 35 S N 0.693 116.287 115.700 -0.177 0.000 2.442 35 S HA 0.005 4.475 4.470 0.001 0.000 0.236 35 S C 1.532 176.040 174.600 -0.154 0.000 1.007 35 S CA 1.527 59.641 58.200 -0.143 0.000 0.965 35 S CB -0.555 62.564 63.200 -0.135 0.000 0.773 35 S HN 0.484 nan 8.310 nan 0.000 0.504 36 L N 0.702 121.786 121.223 -0.231 0.000 2.591 36 L HA 0.320 4.660 4.340 0.001 0.000 0.228 36 L C 1.934 178.741 176.870 -0.104 0.000 1.133 36 L CA 0.403 55.105 54.840 -0.230 0.000 0.880 36 L CB -0.513 41.228 42.059 -0.531 0.000 1.033 36 L HN 0.619 nan 8.230 nan 0.000 0.450 37 G N -0.134 108.607 108.800 -0.098 0.000 2.175 37 G HA2 -0.244 3.717 3.960 0.001 0.000 0.244 37 G HA3 -0.244 3.717 3.960 0.001 0.000 0.244 37 G C 0.273 175.154 174.900 -0.032 0.000 0.982 37 G CA -0.043 45.032 45.100 -0.041 0.000 0.641 37 G HN 0.074 nan 8.290 nan 0.000 0.527 38 V N 1.708 121.567 119.914 -0.090 0.000 2.529 38 V HA 0.295 4.416 4.120 0.001 0.000 0.292 38 V C 0.753 176.805 176.094 -0.070 0.000 1.028 38 V CA 0.141 62.399 62.300 -0.070 0.000 1.074 38 V CB 1.482 33.174 31.823 -0.218 0.000 0.958 38 V HN 0.390 nan 8.190 nan 0.000 0.481 39 D N 5.026 125.445 120.400 0.031 0.000 2.348 39 D HA 0.065 4.706 4.640 0.001 0.000 0.259 39 D C 1.015 177.382 176.300 0.112 0.000 1.296 39 D CA -0.238 53.798 54.000 0.059 0.000 0.931 39 D CB 0.576 41.429 40.800 0.087 0.000 1.067 39 D HN 0.297 nan 8.370 nan 0.000 0.503 40 I N 2.640 123.234 120.570 0.039 0.000 2.394 40 I HA -0.231 3.940 4.170 0.001 0.000 0.251 40 I C 2.364 178.606 176.117 0.208 0.000 1.136 40 I CA 0.806 62.159 61.300 0.088 0.000 1.425 40 I CB -1.444 36.552 38.000 -0.006 0.000 1.079 40 I HN 0.444 nan 8.210 nan 0.000 0.425 41 S N 1.429 117.208 115.700 0.132 0.000 2.420 41 S HA -0.197 4.274 4.470 0.001 0.000 0.237 41 S C 1.766 176.445 174.600 0.131 0.000 1.023 41 S CA 0.863 59.131 58.200 0.114 0.000 0.991 41 S CB -0.657 62.587 63.200 0.074 0.000 0.792 41 S HN 0.472 nan 8.310 nan 0.000 0.488 42 R N 0.774 121.378 120.500 0.173 0.000 2.541 42 R HA 0.300 4.641 4.340 0.001 0.000 0.245 42 R C 1.974 178.347 176.300 0.122 0.000 1.154 42 R CA -0.101 56.084 56.100 0.141 0.000 1.179 42 R CB -0.198 30.190 30.300 0.147 0.000 1.189 42 R HN 0.431 nan 8.270 nan 0.000 0.526 43 R N 1.826 122.436 120.500 0.185 0.000 2.120 43 R HA -0.121 4.220 4.340 0.001 0.000 0.234 43 R C 1.789 178.045 176.300 -0.073 0.000 1.123 43 R CA 1.597 57.745 56.100 0.079 0.000 0.975 43 R CB -0.055 30.405 30.300 0.268 0.000 0.866 43 R HN 0.394 nan 8.270 nan 0.000 0.446 44 N N 0.531 119.225 118.700 -0.010 0.000 2.430 44 N HA -0.220 4.521 4.740 0.001 0.000 0.186 44 N C 0.741 176.212 175.510 -0.064 0.000 1.032 44 N CA 1.285 54.319 53.050 -0.028 0.000 0.893 44 N CB -0.175 38.312 38.487 0.001 0.000 0.957 44 N HN 0.449 nan 8.380 nan 0.000 0.442 45 E N -0.218 119.927 120.200 -0.092 0.000 2.208 45 E HA 0.031 4.381 4.350 0.001 0.000 0.193 45 E C 0.019 176.530 176.600 -0.149 0.000 0.988 45 E CA 0.182 56.522 56.400 -0.101 0.000 0.828 45 E CB 0.104 29.753 29.700 -0.086 0.000 0.763 45 E HN 0.261 nan 8.360 nan 0.000 0.478 46 L N 1.674 122.756 121.223 -0.236 0.000 2.418 46 L HA 0.171 4.512 4.340 0.001 0.000 0.265 46 L C -1.681 175.099 176.870 -0.149 0.000 1.143 46 L CA -1.597 53.093 54.840 -0.249 0.000 0.809 46 L CB -0.202 41.606 42.059 -0.419 0.000 1.124 46 L HN -0.048 nan 8.230 nan 0.000 0.456 47 P HA 0.056 nan 4.420 nan 0.000 0.277 47 P C -1.001 176.258 177.300 -0.069 0.000 1.276 47 P CA -0.577 62.478 63.100 -0.076 0.000 0.788 47 P CB 0.343 32.006 31.700 -0.060 0.000 1.114 48 D N -0.296 120.076 120.400 -0.047 0.000 2.450 48 D HA 0.027 4.668 4.640 0.001 0.000 0.247 48 D C 0.729 177.009 176.300 -0.033 0.000 1.162 48 D CA 0.407 54.387 54.000 -0.034 0.000 0.879 48 D CB 0.131 40.914 40.800 -0.028 0.000 1.163 48 D HN 0.309 nan 8.370 nan 0.000 0.472 49 T N 1.525 116.064 114.554 -0.026 0.000 3.129 49 T HA 0.134 4.485 4.350 0.001 0.000 0.267 49 T C 0.765 175.455 174.700 -0.018 0.000 1.018 49 T CA -0.678 61.408 62.100 -0.025 0.000 0.903 49 T CB -0.221 68.633 68.868 -0.025 0.000 1.067 49 T HN 0.241 nan 8.240 nan 0.000 0.549 50 L N 2.812 124.032 121.223 -0.005 0.000 2.584 50 L HA 0.485 4.826 4.340 0.001 0.000 0.272 50 L C 1.330 178.200 176.870 -0.000 0.000 1.195 50 L CA 1.746 56.590 54.840 0.007 0.000 0.920 50 L CB -0.452 41.628 42.059 0.034 0.000 1.173 50 L HN 0.587 nan 8.230 nan 0.000 0.489 51 G N 3.633 112.420 108.800 -0.021 0.000 2.179 51 G HA2 -0.243 3.718 3.960 0.001 0.000 0.260 51 G HA3 -0.243 3.718 3.960 0.001 0.000 0.260 51 G C 0.246 175.119 174.900 -0.046 0.000 0.977 51 G CA 0.265 45.351 45.100 -0.023 0.000 0.641 51 G HN 0.592 nan 8.290 nan 0.000 0.533 52 L N 0.439 121.627 121.223 -0.058 0.000 2.395 52 L HA 0.437 4.778 4.340 0.001 0.000 0.269 52 L C 1.391 178.192 176.870 -0.115 0.000 1.133 52 L CA -0.920 53.887 54.840 -0.056 0.000 0.812 52 L CB 0.834 42.873 42.059 -0.034 0.000 1.125 52 L HN 0.271 nan 8.230 nan 0.000 0.452 53 R N 1.156 121.599 120.500 -0.095 0.000 2.623 53 R HA -0.029 4.311 4.340 0.001 0.000 0.271 53 R C 1.179 177.405 176.300 -0.125 0.000 1.043 53 R CA -0.236 55.784 56.100 -0.133 0.000 1.083 53 R CB 0.513 30.766 30.300 -0.078 0.000 0.974 53 R HN 0.593 nan 8.270 nan 0.000 0.436 54 I N 2.651 123.111 120.570 -0.183 0.000 2.248 54 I HA -0.259 3.911 4.170 0.001 0.000 0.248 54 I C 0.436 176.568 176.117 0.024 0.000 1.107 54 I CA 1.482 62.724 61.300 -0.098 0.000 1.373 54 I CB -0.549 37.405 38.000 -0.076 0.000 1.055 54 I HN 0.807 nan 8.210 nan 0.000 0.418 58 V N 1.040 121.139 119.914 0.308 0.000 2.343 58 V HA -0.223 3.898 4.120 0.001 0.000 0.247 58 V C 2.212 178.577 176.094 0.451 0.000 1.051 58 V CA 2.757 65.322 62.300 0.442 0.000 1.036 58 V CB -0.487 31.534 31.823 0.331 0.000 0.654 58 V HN 0.571 nan 8.190 nan 0.000 0.451 59 D N 0.013 120.561 120.400 0.247 0.000 2.117 59 D HA -0.118 4.523 4.640 0.001 0.000 0.197 59 D C 2.144 178.569 176.300 0.208 0.000 0.987 59 D CA 1.128 55.233 54.000 0.176 0.000 0.829 59 D CB -0.233 40.613 40.800 0.076 0.000 0.961 59 D HN 0.332 nan 8.370 nan 0.000 0.460 60 L N -0.910 120.406 121.223 0.154 0.000 2.017 60 L HA -0.152 4.189 4.340 0.001 0.000 0.208 60 L C 2.415 179.338 176.870 0.089 0.000 1.073 60 L CA 1.126 55.995 54.840 0.049 0.000 0.745 60 L CB -0.423 41.591 42.059 -0.076 0.000 0.894 60 L HN 0.156 nan 8.230 nan 0.000 0.432 61 W N -1.165 120.260 121.300 0.210 0.000 2.358 61 W HA -0.276 4.385 4.660 0.001 0.000 0.303 61 W C 2.579 179.290 176.519 0.321 0.000 1.208 61 W CA 1.111 58.620 57.345 0.273 0.000 1.274 61 W CB -0.479 29.193 29.460 0.353 0.000 1.138 61 W HN 0.081 nan 8.180 nan 0.000 0.515 62 Y N 0.616 121.165 120.300 0.415 0.000 2.352 62 Y HA -0.139 4.412 4.550 0.001 0.000 0.292 62 Y C 2.251 178.128 175.900 -0.037 0.000 1.136 62 Y CA 1.660 59.739 58.100 -0.035 0.000 1.227 62 Y CB -0.553 37.697 38.460 -0.349 0.000 0.991 62 Y HN -0.078 nan 8.280 nan 0.000 0.545 63 A N -0.086 122.813 122.820 0.132 0.000 1.968 63 A HA -0.089 4.232 4.320 0.001 0.000 0.217 63 A C 2.103 179.682 177.584 -0.008 0.000 1.169 63 A CA 1.405 53.466 52.037 0.039 0.000 0.638 63 A CB -0.304 18.733 19.000 0.062 0.000 0.812 63 A HN 0.369 nan 8.150 nan 0.000 0.446 64 R N -0.298 120.228 120.500 0.044 0.000 2.055 64 R HA 0.087 4.428 4.340 0.001 0.000 0.226 64 R C 0.332 176.665 176.300 0.055 0.000 1.135 64 R CA 1.254 57.383 56.100 0.048 0.000 0.959 64 R CB -0.044 30.301 30.300 0.075 0.000 0.854 64 R HN 0.613 nan 8.270 nan 0.000 0.431 65 Q N 0.807 120.677 119.800 0.116 0.000 3.244 65 Q HA 0.296 4.637 4.340 0.001 0.000 0.249 65 Q C -2.506 173.508 176.000 0.024 0.000 0.951 65 Q CA -1.810 54.059 55.803 0.111 0.000 0.740 65 Q CB 2.158 31.043 28.738 0.245 0.000 1.334 65 Q HN 0.077 nan 8.270 nan 0.000 0.448 66 P HA -0.050 nan 4.420 nan 0.000 0.267 66 P C -0.894 176.197 177.300 -0.348 0.000 1.209 66 P CA 0.143 62.727 63.100 -0.860 0.000 0.763 66 P CB 0.104 31.228 31.700 -0.961 0.000 0.816 67 W N 3.231 124.465 121.300 -0.110 0.000 2.497 67 W HA 0.567 5.228 4.660 0.001 0.000 0.359 67 W C -0.312 176.264 176.519 0.094 0.000 1.131 67 W CA -0.997 56.362 57.345 0.023 0.000 1.280 67 W CB 0.316 29.813 29.460 0.062 0.000 1.319 67 W HN 0.283 nan 8.180 nan 0.000 0.626 68 N N -0.342 118.546 118.700 0.313 0.000 2.530 68 N HA 0.542 5.283 4.740 0.001 0.000 0.283 68 N C 0.731 176.431 175.510 0.316 0.000 1.238 68 N CA 0.356 53.535 53.050 0.215 0.000 0.971 68 N CB 1.286 39.847 38.487 0.123 0.000 1.195 68 N HN 0.986 nan 8.380 nan 0.000 0.583 69 G N 0.533 109.457 108.800 0.207 0.000 2.728 69 G HA2 -0.231 3.730 3.960 0.001 0.000 0.269 69 G HA3 -0.231 3.730 3.960 0.001 0.000 0.269 69 G C -2.388 172.630 174.900 0.196 0.000 1.334 69 G CA -0.569 44.633 45.100 0.170 0.000 0.974 69 G HN 0.566 nan 8.290 nan 0.000 0.550 70 P HA 0.410 nan 4.420 nan 0.000 0.265 70 P C 0.507 178.004 177.300 0.329 0.000 1.193 70 P CA 0.654 63.880 63.100 0.210 0.000 0.765 70 P CB 1.036 32.824 31.700 0.146 0.000 0.823 71 S N 3.066 118.879 115.700 0.189 0.000 2.608 71 S HA 0.180 4.651 4.470 0.001 0.000 0.261 71 S C 1.312 176.025 174.600 0.189 0.000 1.314 71 S CA -0.432 57.838 58.200 0.117 0.000 0.992 71 S CB 0.688 63.905 63.200 0.027 0.000 0.935 71 S HN 0.324 nan 8.310 nan 0.000 0.564 72 R N 0.100 120.612 120.500 0.019 0.000 2.091 72 R HA -0.148 4.192 4.340 0.001 0.000 0.238 72 R C 2.455 178.821 176.300 0.110 0.000 1.136 72 R CA 1.705 57.867 56.100 0.102 0.000 0.959 72 R CB -0.544 29.660 30.300 -0.160 0.000 0.856 72 R HN 0.714 nan 8.270 nan 0.000 0.437 73 Q N 1.242 121.066 119.800 0.040 0.000 2.119 73 Q HA -0.148 4.193 4.340 0.001 0.000 0.201 73 Q C 1.486 177.524 176.000 0.063 0.000 0.972 73 Q CA 1.679 57.507 55.803 0.042 0.000 0.847 73 Q CB 0.065 28.810 28.738 0.012 0.000 0.903 73 Q HN 0.359 nan 8.270 nan 0.000 0.433 74 E N -1.148 119.095 120.200 0.071 0.000 2.110 74 E HA -0.126 4.224 4.350 0.001 0.000 0.193 74 E C 1.895 178.536 176.600 0.068 0.000 0.988 74 E CA 1.244 57.684 56.400 0.065 0.000 0.804 74 E CB 0.078 29.820 29.700 0.069 0.000 0.745 74 E HN 0.168 nan 8.360 nan 0.000 0.458 75 V N 0.555 120.533 119.914 0.106 0.000 2.358 75 V HA -0.221 3.900 4.120 0.001 0.000 0.246 75 V C 2.263 178.400 176.094 0.071 0.000 1.047 75 V CA 1.167 63.505 62.300 0.063 0.000 1.035 75 V CB -0.243 31.636 31.823 0.093 0.000 0.658 75 V HN 0.147 nan 8.190 nan 0.000 0.452 76 V N -0.100 119.879 119.914 0.109 0.000 2.287 76 V HA -0.238 3.882 4.120 0.001 0.000 0.248 76 V C 2.620 178.784 176.094 0.117 0.000 1.053 76 V CA 1.983 64.355 62.300 0.120 0.000 1.027 76 V CB -0.608 31.278 31.823 0.105 0.000 0.646 76 V HN 0.551 nan 8.190 nan 0.000 0.447 77 E N -0.233 120.020 120.200 0.088 0.000 2.150 77 E HA -0.198 4.152 4.350 0.001 0.000 0.193 77 E C 2.289 178.923 176.600 0.057 0.000 0.985 77 E CA 0.982 57.429 56.400 0.079 0.000 0.814 77 E CB -0.326 29.406 29.700 0.054 0.000 0.752 77 E HN 0.519 nan 8.360 nan 0.000 0.466 78 R N 0.559 121.079 120.500 0.035 0.000 2.075 78 R HA -0.080 4.261 4.340 0.001 0.000 0.232 78 R C 2.306 178.607 176.300 0.002 0.000 1.126 78 R CA 0.969 57.070 56.100 0.003 0.000 0.963 78 R CB -0.003 30.283 30.300 -0.023 0.000 0.858 78 R HN -0.009 nan 8.270 nan 0.000 0.435 79 V N 1.040 120.977 119.914 0.039 0.000 2.307 79 V HA -0.246 3.875 4.120 0.001 0.000 0.245 79 V C 2.276 178.394 176.094 0.041 0.000 1.045 79 V CA 1.765 64.104 62.300 0.066 0.000 1.024 79 V CB -0.336 31.587 31.823 0.167 0.000 0.651 79 V HN 0.326 nan 8.190 nan 0.000 0.449 80 I N 0.527 121.173 120.570 0.126 0.000 2.163 80 I HA -0.290 3.881 4.170 0.001 0.000 0.243 80 I C 2.665 178.741 176.117 -0.069 0.000 1.085 80 I CA 1.675 63.023 61.300 0.078 0.000 1.347 80 I CB -0.580 37.553 38.000 0.220 0.000 1.044 80 I HN 0.306 nan 8.210 nan 0.000 0.408 81 A N 0.632 123.442 122.820 -0.017 0.000 1.902 81 A HA -0.251 4.070 4.320 0.001 0.000 0.217 81 A C 2.322 179.849 177.584 -0.096 0.000 1.181 81 A CA 1.906 53.921 52.037 -0.036 0.000 0.623 81 A CB -0.508 18.480 19.000 -0.021 0.000 0.818 81 A HN 0.297 nan 8.150 nan 0.000 0.443 82 R N 0.361 120.795 120.500 -0.111 0.000 2.073 82 R HA -0.009 4.331 4.340 0.001 0.000 0.234 82 R C 2.144 178.315 176.300 -0.215 0.000 1.134 82 R CA 2.055 58.075 56.100 -0.132 0.000 0.952 82 R CB -1.087 29.149 30.300 -0.106 0.000 0.850 82 R HN 0.370 nan 8.270 nan 0.000 0.433 83 A N 0.586 123.190 122.820 -0.361 0.000 1.883 83 A HA -0.127 4.193 4.320 0.001 0.000 0.217 83 A C 2.390 179.695 177.584 -0.466 0.000 1.186 83 A CA 1.796 53.461 52.037 -0.619 0.000 0.624 83 A CB -0.694 17.440 19.000 -1.443 0.000 0.822 83 A HN 0.390 nan 8.150 nan 0.000 0.444 84 I N -0.089 120.273 120.570 -0.347 0.000 2.163 84 I HA -0.259 3.912 4.170 0.001 0.000 0.243 84 I C 2.673 178.703 176.117 -0.144 0.000 1.085 84 I CA 1.611 62.792 61.300 -0.197 0.000 1.347 84 I CB -0.254 37.691 38.000 -0.092 0.000 1.044 84 I HN 0.250 nan 8.210 nan 0.000 0.408 85 S N 0.725 116.347 115.700 -0.131 0.000 2.382 85 S HA -0.112 4.359 4.470 0.001 0.000 0.228 85 S C 1.966 176.506 174.600 -0.100 0.000 1.027 85 S CA 1.154 59.294 58.200 -0.099 0.000 0.991 85 S CB -0.320 62.829 63.200 -0.085 0.000 0.823 85 S HN 0.348 nan 8.310 nan 0.000 0.469 86 L N 0.907 122.053 121.223 -0.127 0.000 2.093 86 L HA -0.061 4.279 4.340 0.001 0.000 0.208 86 L C 2.309 179.126 176.870 -0.088 0.000 1.085 86 L CA 0.794 55.570 54.840 -0.108 0.000 0.755 86 L CB -0.645 41.335 42.059 -0.131 0.000 0.904 86 L HN 0.213 nan 8.230 nan 0.000 0.435 87 V N -0.133 119.716 119.914 -0.109 0.000 2.307 87 V HA -0.253 3.867 4.120 0.001 0.000 0.245 87 V C 2.329 178.395 176.094 -0.047 0.000 1.045 87 V CA 1.721 63.987 62.300 -0.055 0.000 1.024 87 V CB -0.491 31.300 31.823 -0.054 0.000 0.651 87 V HN 0.443 nan 8.190 nan 0.000 0.449 88 E N -0.068 120.084 120.200 -0.079 0.000 2.085 88 E HA -0.305 4.046 4.350 0.001 0.000 0.194 88 E C 2.254 178.807 176.600 -0.079 0.000 0.994 88 E CA 1.661 58.003 56.400 -0.097 0.000 0.801 88 E CB -0.129 29.517 29.700 -0.090 0.000 0.743 88 E HN 0.722 nan 8.360 nan 0.000 0.453 89 E N 0.068 120.232 120.200 -0.060 0.000 2.072 89 E HA -0.156 4.195 4.350 0.001 0.000 0.191 89 E C 2.027 178.611 176.600 -0.027 0.000 0.985 89 E CA 1.831 58.204 56.400 -0.045 0.000 0.801 89 E CB 0.135 29.808 29.700 -0.044 0.000 0.750 89 E HN 0.319 nan 8.360 nan 0.000 0.452 90 T N -2.358 112.188 114.554 -0.012 0.000 3.037 90 T HA 0.125 4.476 4.350 0.001 0.000 0.252 90 T C 0.534 175.267 174.700 0.055 0.000 1.073 90 T CA 0.073 62.182 62.100 0.015 0.000 1.091 90 T CB -0.149 68.730 68.868 0.017 0.000 0.935 90 T HN 0.164 nan 8.240 nan 0.000 0.488 91 R N 1.718 122.260 120.500 0.069 0.000 3.127 91 R HA -0.080 4.260 4.340 0.001 0.000 0.247 91 R C -2.504 174.012 176.300 0.361 0.000 0.896 91 R CA 0.391 56.609 56.100 0.196 0.000 0.624 91 R CB -1.814 28.531 30.300 0.076 0.000 1.154 91 R HN 0.463 nan 8.270 nan 0.000 0.474 92 P HA 0.057 nan 4.420 nan 0.000 0.219 92 P C -0.306 176.992 177.300 -0.004 0.000 1.832 92 P CA -0.419 62.752 63.100 0.118 0.000 1.014 92 P CB 0.277 32.025 31.700 0.080 0.000 1.939 93 L N 2.629 123.762 121.223 -0.150 0.000 2.410 93 L HA 0.139 4.479 4.340 0.001 0.000 0.273 93 L C 0.212 176.957 176.870 -0.208 0.000 1.144 93 L CA -0.145 54.412 54.840 -0.471 0.000 0.863 93 L CB 0.016 41.626 42.059 -0.750 0.000 1.140 93 L HN 0.154 nan 8.230 nan 0.000 0.463 94 L N 6.468 127.586 121.223 -0.174 0.000 2.453 94 L HA 0.339 4.680 4.340 0.001 0.000 0.261 94 L C -1.821 175.004 176.870 -0.075 0.000 1.179 94 L CA -1.832 52.958 54.840 -0.084 0.000 0.813 94 L CB 0.333 42.364 42.059 -0.045 0.000 1.110 94 L HN 0.556 nan 8.230 nan 0.000 0.466 95 P HA 0.091 nan 4.420 nan 0.000 0.268 95 P C 0.525 177.812 177.300 -0.022 0.000 1.204 95 P CA 0.521 63.604 63.100 -0.029 0.000 0.768 95 P CB 0.741 32.432 31.700 -0.014 0.000 0.842 96 G N 1.091 109.878 108.800 -0.022 0.000 2.176 96 G HA2 -0.296 3.664 3.960 0.001 0.000 0.253 96 G HA3 -0.296 3.664 3.960 0.001 0.000 0.253 96 G C 0.978 175.871 174.900 -0.011 0.000 0.979 96 G CA 0.227 45.323 45.100 -0.007 0.000 0.641 96 G HN 0.399 nan 8.290 nan 0.000 0.530 97 V N 0.706 120.592 119.914 -0.046 0.000 2.237 97 V HA -0.154 3.966 4.120 0.001 0.000 0.245 97 V C 2.800 178.837 176.094 -0.094 0.000 1.046 97 V CA 2.909 65.160 62.300 -0.083 0.000 1.007 97 V CB -0.502 31.229 31.823 -0.152 0.000 0.638 97 V HN 0.506 nan 8.190 nan 0.000 0.445 98 R N -0.337 120.116 120.500 -0.077 0.000 2.105 98 R HA -0.213 4.128 4.340 0.001 0.000 0.239 98 R C 2.270 178.548 176.300 -0.036 0.000 1.135 98 R CA 1.921 57.989 56.100 -0.053 0.000 0.967 98 R CB -0.095 30.187 30.300 -0.029 0.000 0.861 98 R HN 0.617 nan 8.270 nan 0.000 0.442 99 E N -0.270 119.918 120.200 -0.020 0.000 2.107 99 E HA -0.093 4.258 4.350 0.001 0.000 0.191 99 E C 1.800 178.408 176.600 0.013 0.000 0.982 99 E CA 1.186 57.585 56.400 -0.003 0.000 0.809 99 E CB -0.114 29.588 29.700 0.002 0.000 0.756 99 E HN 0.389 nan 8.360 nan 0.000 0.459 100 A N 0.677 123.515 122.820 0.029 0.000 1.902 100 A HA -0.151 4.170 4.320 0.001 0.000 0.217 100 A C 2.460 180.116 177.584 0.121 0.000 1.181 100 A CA 1.351 53.451 52.037 0.106 0.000 0.623 100 A CB -0.733 18.386 19.000 0.198 0.000 0.818 100 A HN 0.150 nan 8.150 nan 0.000 0.443 101 V N -0.148 119.751 119.914 -0.026 0.000 2.358 101 V HA -0.219 3.902 4.120 0.001 0.000 0.246 101 V C 3.053 179.117 176.094 -0.050 0.000 1.047 101 V CA 1.847 64.078 62.300 -0.115 0.000 1.035 101 V CB -1.243 30.406 31.823 -0.289 0.000 0.658 101 V HN 0.612 nan 8.190 nan 0.000 0.452 102 A N -0.018 122.782 122.820 -0.034 0.000 1.908 102 A HA -0.218 4.103 4.320 0.001 0.000 0.218 102 A C 2.175 179.759 177.584 -0.000 0.000 1.181 102 A CA 2.144 54.171 52.037 -0.018 0.000 0.627 102 A CB -0.612 18.381 19.000 -0.011 0.000 0.818 102 A HN 0.462 nan 8.150 nan 0.000 0.445 103 L N -0.138 121.096 121.223 0.018 0.000 2.042 103 L HA -0.185 4.155 4.340 0.001 0.000 0.210 103 L C 2.451 179.336 176.870 0.025 0.000 1.076 103 L CA 2.172 57.026 54.840 0.023 0.000 0.749 103 L CB -0.909 41.171 42.059 0.034 0.000 0.893 103 L HN 0.472 nan 8.230 nan 0.000 0.432 104 C N -0.112 119.216 119.300 0.046 0.000 2.413 104 C HA -0.143 4.318 4.460 0.001 0.000 0.276 104 C C 2.726 177.721 174.990 0.008 0.000 1.236 104 C CA 0.763 59.804 59.018 0.039 0.000 1.735 104 C CB -0.974 26.822 27.740 0.092 0.000 2.031 104 C HN 0.492 nan 8.230 nan 0.000 0.474 105 K N 0.693 121.089 120.400 -0.006 0.000 2.057 105 K HA -0.082 4.239 4.320 0.001 0.000 0.206 105 K C 1.846 178.442 176.600 -0.007 0.000 1.050 105 K CA 1.098 57.376 56.287 -0.015 0.000 0.935 105 K CB -0.544 31.942 32.500 -0.025 0.000 0.715 105 K HN 0.523 nan 8.250 nan 0.000 0.439 106 E N 0.995 121.193 120.200 -0.003 0.000 2.153 106 E HA -0.139 4.212 4.350 0.001 0.000 0.194 106 E C 1.574 178.174 176.600 -0.001 0.000 0.988 106 E CA 0.880 57.279 56.400 -0.001 0.000 0.811 106 E CB 0.102 29.803 29.700 0.001 0.000 0.746 106 E HN 0.263 nan 8.360 nan 0.000 0.466 107 Q N -0.612 119.188 119.800 -0.000 0.000 2.322 107 Q HA 0.130 4.471 4.340 0.001 0.000 0.203 107 Q C 0.781 176.779 176.000 -0.004 0.000 0.923 107 Q CA 0.517 56.319 55.803 -0.002 0.000 0.949 107 Q CB 0.672 29.409 28.738 -0.002 0.000 1.039 107 Q HN 0.376 nan 8.270 nan 0.000 0.496 108 G N 0.820 109.618 108.800 -0.004 0.000 2.137 108 G HA2 -0.250 3.711 3.960 0.001 0.000 0.237 108 G HA3 -0.250 3.711 3.960 0.001 0.000 0.237 108 G C -0.045 174.852 174.900 -0.004 0.000 1.002 108 G CA 0.004 45.101 45.100 -0.004 0.000 0.702 108 G HN 0.293 nan 8.290 nan 0.000 0.515 109 L N 0.058 121.278 121.223 -0.005 0.000 2.334 109 L HA 0.631 4.971 4.340 0.001 0.000 0.275 109 L C 1.215 178.081 176.870 -0.007 0.000 1.036 109 L CA -1.175 53.662 54.840 -0.005 0.000 0.807 109 L CB 1.260 43.316 42.059 -0.006 0.000 1.231 109 L HN -0.006 nan 8.230 nan 0.000 0.438 110 L N 2.159 123.382 121.223 -0.001 0.000 2.452 110 L HA 0.327 4.668 4.340 0.001 0.000 0.267 110 L C -0.351 176.519 176.870 -0.001 0.000 1.188 110 L CA -0.400 54.441 54.840 0.002 0.000 0.821 110 L CB 1.178 43.248 42.059 0.018 0.000 1.102 110 L HN 0.285 nan 8.230 nan 0.000 0.470 111 V N 1.170 121.070 119.914 -0.024 0.000 2.483 111 V HA 0.626 4.746 4.120 0.001 0.000 0.297 111 V C 0.372 176.493 176.094 0.045 0.000 1.027 111 V CA -0.452 61.813 62.300 -0.058 0.000 0.855 111 V CB 1.510 33.138 31.823 -0.326 0.000 0.995 111 V HN 0.894 nan 8.190 nan 0.000 0.424 112 G N 3.182 112.105 108.800 0.205 0.000 2.511 112 G HA2 0.746 4.707 3.960 0.001 0.000 0.318 112 G HA3 0.746 4.707 3.960 0.001 0.000 0.318 112 G C -1.789 173.455 174.900 0.573 0.000 1.210 112 G CA -0.682 44.628 45.100 0.350 0.000 0.969 112 G HN 0.552 nan 8.290 nan 0.000 0.484 113 L N 0.517 121.995 121.223 0.424 0.000 2.385 113 L HA 0.824 5.164 4.340 0.001 0.000 0.273 113 L C -0.188 176.729 176.870 0.079 0.000 0.990 113 L CA -0.632 54.359 54.840 0.253 0.000 0.821 113 L CB 1.907 43.958 42.059 -0.015 0.000 1.279 113 L HN 0.787 nan 8.230 nan 0.000 0.412 114 A N 3.283 126.097 122.820 -0.010 0.000 2.357 114 A HA 0.824 5.145 4.320 0.001 0.000 0.295 114 A C -0.942 176.517 177.584 -0.208 0.000 1.121 114 A CA -0.337 51.572 52.037 -0.212 0.000 0.742 114 A CB 1.486 20.124 19.000 -0.604 0.000 1.181 114 A HN 0.646 nan 8.150 nan 0.000 0.454 115 S N 0.993 116.604 115.700 -0.149 0.000 2.556 115 S HA 0.640 5.110 4.470 0.001 0.000 0.271 115 S C 0.773 175.318 174.600 -0.091 0.000 1.135 115 S CA 0.293 58.434 58.200 -0.097 0.000 0.858 115 S CB 1.697 64.867 63.200 -0.050 0.000 1.114 115 S HN 1.756 nan 8.310 nan 0.000 0.468 116 A N 2.126 124.896 122.820 -0.084 0.000 2.119 116 A HA 0.312 4.633 4.320 0.001 0.000 0.216 116 A C 1.017 178.553 177.584 -0.080 0.000 1.152 116 A CA 0.531 52.516 52.037 -0.087 0.000 0.708 116 A CB -0.516 18.417 19.000 -0.112 0.000 0.805 116 A HN 0.673 nan 8.150 nan 0.000 0.460 117 S N 1.123 116.791 115.700 -0.054 0.000 2.585 117 S HA 0.385 4.856 4.470 0.001 0.000 0.273 117 S C -2.524 172.053 174.600 -0.040 0.000 1.339 117 S CA -0.878 57.325 58.200 0.006 0.000 1.028 117 S CB 0.456 63.724 63.200 0.114 0.000 0.906 117 S HN 0.173 nan 8.310 nan 0.000 0.528 118 P HA 0.055 nan 4.420 nan 0.000 0.269 118 P C 0.887 178.053 177.300 -0.224 0.000 1.209 118 P CA -0.376 62.621 63.100 -0.171 0.000 0.776 118 P CB 0.379 31.877 31.700 -0.337 0.000 0.876 119 L N 4.062 125.224 121.223 -0.102 0.000 2.043 119 L HA -0.150 4.190 4.340 0.001 0.000 0.212 119 L C 1.600 178.437 176.870 -0.054 0.000 1.075 119 L CA 1.615 56.424 54.840 -0.053 0.000 0.752 119 L CB -1.448 40.617 42.059 0.010 0.000 0.891 119 L HN 0.512 nan 8.230 nan 0.000 0.432 123 E N 1.806 121.976 120.200 -0.051 0.000 2.110 123 E HA -0.220 4.131 4.350 0.001 0.000 0.193 123 E C 1.680 178.264 176.600 -0.027 0.000 0.988 123 E CA 1.521 57.903 56.400 -0.030 0.000 0.804 123 E CB 0.214 29.917 29.700 0.005 0.000 0.745 123 E HN 0.374 nan 8.360 nan 0.000 0.458 124 K N 0.847 121.235 120.400 -0.020 0.000 2.031 124 K HA -0.075 4.246 4.320 0.001 0.000 0.205 124 K C 2.176 178.748 176.600 -0.048 0.000 1.049 124 K CA 0.893 57.164 56.287 -0.027 0.000 0.939 124 K CB 0.101 32.597 32.500 -0.008 0.000 0.717 124 K HN -0.106 nan 8.250 nan 0.000 0.438 125 V N 1.960 121.861 119.914 -0.022 0.000 2.343 125 V HA -0.248 3.873 4.120 0.001 0.000 0.247 125 V C 2.325 178.477 176.094 0.096 0.000 1.051 125 V CA 1.534 63.861 62.300 0.045 0.000 1.036 125 V CB -0.350 31.531 31.823 0.096 0.000 0.654 125 V HN 0.331 nan 8.190 nan 0.000 0.451 126 L N -0.684 120.537 121.223 -0.003 0.000 2.027 126 L HA -0.080 4.261 4.340 0.001 0.000 0.206 126 L C 1.655 178.542 176.870 0.027 0.000 1.074 126 L CA 1.013 55.843 54.840 -0.017 0.000 0.745 126 L CB -0.848 41.118 42.059 -0.156 0.000 0.898 126 L HN 0.340 nan 8.230 nan 0.000 0.433 130 D N 1.679 122.140 120.400 0.101 0.000 2.701 130 D HA -0.200 4.440 4.640 0.001 0.000 0.235 130 D C 0.928 177.294 176.300 0.110 0.000 1.155 130 D CA 0.904 54.952 54.000 0.080 0.000 0.649 130 D CB -0.924 39.912 40.800 0.060 0.000 1.050 130 D HN 0.394 nan 8.370 nan 0.000 0.425 131 L N -0.904 120.405 121.223 0.143 0.000 2.693 131 L HA 0.120 4.461 4.340 0.001 0.000 0.235 131 L C 2.303 179.316 176.870 0.239 0.000 1.127 131 L CA -0.393 54.561 54.840 0.191 0.000 0.914 131 L CB 0.158 42.352 42.059 0.226 0.000 1.193 131 L HN -0.109 nan 8.230 nan 0.000 0.502 132 R N 1.634 122.218 120.500 0.140 0.000 2.096 132 R HA -0.190 4.151 4.340 0.001 0.000 0.235 132 R C 1.852 178.253 176.300 0.168 0.000 1.127 132 R CA 2.109 58.287 56.100 0.129 0.000 0.968 132 R CB -0.387 29.948 30.300 0.059 0.000 0.861 132 R HN 0.493 nan 8.270 nan 0.000 0.440 133 D N -1.019 119.455 120.400 0.123 0.000 2.178 133 D HA -0.087 4.553 4.640 0.001 0.000 0.201 133 D C 1.312 177.668 176.300 0.092 0.000 0.980 133 D CA 1.424 55.480 54.000 0.093 0.000 0.842 133 D CB -0.548 40.287 40.800 0.060 0.000 0.948 133 D HN 0.140 nan 8.370 nan 0.000 0.472 134 S N -0.863 114.902 115.700 0.108 0.000 2.453 134 S HA 0.054 4.525 4.470 0.001 0.000 0.231 134 S C 0.324 174.858 174.600 -0.111 0.000 1.005 134 S CA 0.002 58.195 58.200 -0.011 0.000 0.949 134 S CB -0.315 62.843 63.200 -0.071 0.000 0.774 134 S HN 0.200 nan 8.310 nan 0.000 0.510 135 F N 2.229 122.191 119.950 0.020 0.000 2.404 135 F HA 0.264 4.792 4.527 0.001 0.000 0.358 135 F C 1.070 176.895 175.800 0.041 0.000 1.120 135 F CA -0.760 57.262 58.000 0.038 0.000 1.144 135 F CB 0.886 39.907 39.000 0.033 0.000 1.133 135 F HN 0.001 nan 8.300 nan 0.000 0.495 136 D N 2.513 122.994 120.400 0.135 0.000 2.289 136 D HA 0.137 4.778 4.640 0.001 0.000 0.207 136 D C 0.449 176.822 176.300 0.121 0.000 0.966 136 D CA 0.659 54.719 54.000 0.101 0.000 0.868 136 D CB 0.449 41.283 40.800 0.057 0.000 0.943 136 D HN 0.436 nan 8.370 nan 0.000 0.514 137 A N 0.317 123.239 122.820 0.171 0.000 2.589 137 A HA 0.600 4.921 4.320 0.001 0.000 0.296 137 A C -1.508 176.178 177.584 0.169 0.000 1.062 137 A CA -0.650 51.472 52.037 0.142 0.000 0.686 137 A CB 1.158 20.223 19.000 0.109 0.000 1.282 137 A HN 0.024 nan 8.150 nan 0.000 0.404 138 L N 0.986 122.270 121.223 0.101 0.000 2.346 138 L HA 0.856 5.197 4.340 0.001 0.000 0.276 138 L C 0.129 177.018 176.870 0.033 0.000 1.006 138 L CA -0.789 54.085 54.840 0.057 0.000 0.817 138 L CB 2.058 44.123 42.059 0.011 0.000 1.272 138 L HN 0.936 nan 8.230 nan 0.000 0.421 139 A N 1.720 124.544 122.820 0.008 0.000 2.375 139 A HA 0.635 4.956 4.320 0.001 0.000 0.295 139 A C -0.693 176.864 177.584 -0.045 0.000 1.066 139 A CA -0.415 51.614 52.037 -0.013 0.000 0.722 139 A CB 1.921 20.913 19.000 -0.013 0.000 1.206 139 A HN 0.578 nan 8.150 nan 0.000 0.435 140 S N 1.471 117.149 115.700 -0.036 0.000 2.509 140 S HA 0.601 5.072 4.470 0.001 0.000 0.297 140 S C 0.864 175.439 174.600 -0.043 0.000 1.118 140 S CA 0.174 58.347 58.200 -0.046 0.000 1.074 140 S CB 1.432 64.610 63.200 -0.038 0.000 1.038 140 S HN 1.665 nan 8.310 nan 0.000 0.498 141 A N 3.088 125.877 122.820 -0.052 0.000 2.275 141 A HA 0.208 4.529 4.320 0.001 0.000 0.212 141 A C 1.651 179.209 177.584 -0.042 0.000 1.201 141 A CA 0.374 52.383 52.037 -0.046 0.000 0.843 141 A CB -0.519 18.453 19.000 -0.047 0.000 0.873 141 A HN 0.976 nan 8.150 nan 0.000 0.492 142 E N 0.909 121.089 120.200 -0.033 0.000 2.097 142 E HA -0.234 4.117 4.350 0.001 0.000 0.196 142 E C 1.299 177.885 176.600 -0.024 0.000 1.000 142 E CA 1.537 57.924 56.400 -0.022 0.000 0.804 142 E CB -0.058 29.642 29.700 -0.000 0.000 0.740 142 E HN 0.635 nan 8.360 nan 0.000 0.454 143 K N -0.091 120.296 120.400 -0.022 0.000 2.426 143 K HA 0.148 4.469 4.320 0.001 0.000 0.193 143 K C 0.428 176.999 176.600 -0.048 0.000 1.028 143 K CA -0.155 56.116 56.287 -0.027 0.000 1.047 143 K CB 0.265 32.757 32.500 -0.013 0.000 0.821 143 K HN 0.123 nan 8.250 nan 0.000 0.513 144 L N 1.382 122.569 121.223 -0.060 0.000 2.436 144 L HA 0.113 4.454 4.340 0.001 0.000 0.265 144 L C -1.387 175.398 176.870 -0.143 0.000 1.168 144 L CA -1.744 53.046 54.840 -0.083 0.000 0.815 144 L CB 0.155 42.168 42.059 -0.076 0.000 1.109 144 L HN -0.160 nan 8.230 nan 0.000 0.462 145 P HA -0.122 nan 4.420 nan 0.000 0.216 145 P C -0.866 176.051 177.300 -0.638 0.000 1.150 145 P CA 1.463 64.339 63.100 -0.373 0.000 0.837 145 P CB 0.129 31.666 31.700 -0.273 0.000 0.786 146 Y N -2.032 118.130 120.300 -0.230 0.000 2.421 146 Y HA 0.467 5.017 4.550 0.001 0.000 0.339 146 Y C 0.680 176.484 175.900 -0.160 0.000 0.996 146 Y CA -0.811 57.172 58.100 -0.195 0.000 1.046 146 Y CB 1.693 40.005 38.460 -0.247 0.000 1.226 146 Y HN -0.292 nan 8.280 nan 0.000 0.445 147 S N 1.812 117.562 115.700 0.082 0.000 2.694 147 S HA 0.423 4.893 4.470 0.001 0.000 0.278 147 S C -0.420 174.258 174.600 0.130 0.000 1.152 147 S CA -0.838 57.397 58.200 0.059 0.000 1.010 147 S CB 0.469 63.672 63.200 0.005 0.000 1.104 147 S HN 0.593 nan 8.310 nan 0.000 0.547 148 K N 2.163 122.621 120.400 0.096 0.000 2.550 148 K HA 0.033 4.354 4.320 0.001 0.000 0.280 148 K C -1.817 174.843 176.600 0.101 0.000 0.987 148 K CA -0.570 55.789 56.287 0.120 0.000 1.048 148 K CB 0.073 32.633 32.500 0.100 0.000 0.879 148 K HN 0.451 nan 8.250 nan 0.000 0.491 149 P HA -0.079 nan 4.420 nan 0.000 0.253 149 P C -0.362 177.003 177.300 0.109 0.000 1.260 149 P CA 0.370 63.525 63.100 0.091 0.000 0.800 149 P CB 0.126 31.849 31.700 0.038 0.000 1.162 150 H N 3.226 122.325 119.070 0.047 0.000 2.848 150 H HA 0.071 4.628 4.556 0.001 0.000 0.341 150 H C -1.331 174.046 175.328 0.083 0.000 1.060 150 H CA -0.989 55.082 56.048 0.038 0.000 1.444 150 H CB 1.206 31.006 29.762 0.064 0.000 1.446 150 H HN -0.003 nan 8.280 nan 0.000 0.583 151 P HA -0.079 nan 4.420 nan 0.000 0.245 151 P C 1.195 178.668 177.300 0.287 0.000 1.212 151 P CA 0.362 63.578 63.100 0.194 0.000 0.774 151 P CB 0.427 32.152 31.700 0.042 0.000 0.999 152 Q N 0.837 120.913 119.800 0.460 0.000 2.077 152 Q HA -0.143 4.198 4.340 0.001 0.000 0.206 152 Q C 2.081 178.172 176.000 0.152 0.000 0.989 152 Q CA 1.599 57.572 55.803 0.283 0.000 0.853 152 Q CB -1.475 27.377 28.738 0.190 0.000 0.907 152 Q HN 0.040 nan 8.270 nan 0.000 0.418 153 V N -0.418 119.558 119.914 0.102 0.000 2.343 153 V HA -0.271 3.849 4.120 0.001 0.000 0.247 153 V C 1.602 177.681 176.094 -0.024 0.000 1.051 153 V CA 2.027 64.322 62.300 -0.008 0.000 1.036 153 V CB -0.422 31.342 31.823 -0.097 0.000 0.654 153 V HN 0.587 nan 8.190 nan 0.000 0.451 154 Y N -0.252 120.090 120.300 0.070 0.000 2.181 154 Y HA -0.166 4.385 4.550 0.001 0.000 0.288 154 Y C 2.307 178.238 175.900 0.051 0.000 1.146 154 Y CA 1.892 60.026 58.100 0.056 0.000 1.164 154 Y CB -0.112 38.375 38.460 0.045 0.000 0.982 154 Y HN 0.218 nan 8.280 nan 0.000 0.515 155 L N -0.552 120.796 121.223 0.208 0.000 2.093 155 L HA -0.226 4.114 4.340 0.001 0.000 0.208 155 L C 1.808 178.740 176.870 0.102 0.000 1.085 155 L CA 1.096 56.016 54.840 0.134 0.000 0.755 155 L CB -0.459 41.668 42.059 0.113 0.000 0.904 155 L HN 0.185 nan 8.230 nan 0.000 0.435 156 D N -0.761 119.692 120.400 0.089 0.000 2.144 156 D HA -0.200 4.441 4.640 0.001 0.000 0.199 156 D C 2.214 178.552 176.300 0.063 0.000 0.984 156 D CA 1.197 55.234 54.000 0.063 0.000 0.834 156 D CB -0.416 40.409 40.800 0.043 0.000 0.955 156 D HN 0.349 nan 8.370 nan 0.000 0.465 157 C N 0.908 120.251 119.300 0.072 0.000 2.453 157 C HA 0.014 4.474 4.460 0.001 0.000 0.277 157 C C 2.892 177.940 174.990 0.096 0.000 1.262 157 C CA 1.269 60.337 59.018 0.083 0.000 1.718 157 C CB -1.052 26.743 27.740 0.092 0.000 2.031 157 C HN 0.345 nan 8.230 nan 0.000 0.480 158 A N 0.301 123.186 122.820 0.109 0.000 1.908 158 A HA 0.022 4.343 4.320 0.001 0.000 0.218 158 A C 2.430 180.053 177.584 0.066 0.000 1.181 158 A CA 2.381 54.471 52.037 0.088 0.000 0.627 158 A CB -1.085 17.966 19.000 0.085 0.000 0.818 158 A HN 0.831 nan 8.150 nan 0.000 0.445 159 A N -0.416 122.442 122.820 0.063 0.000 1.898 159 A HA -0.116 4.205 4.320 0.001 0.000 0.216 159 A C 2.106 179.718 177.584 0.047 0.000 1.181 159 A CA 1.723 53.790 52.037 0.050 0.000 0.620 159 A CB -0.371 18.658 19.000 0.047 0.000 0.819 159 A HN 0.538 nan 8.150 nan 0.000 0.442 160 K N -0.406 120.026 120.400 0.053 0.000 2.148 160 K HA 0.070 4.391 4.320 0.001 0.000 0.204 160 K C 1.717 178.350 176.600 0.055 0.000 1.050 160 K CA 0.987 57.305 56.287 0.051 0.000 0.942 160 K CB -0.276 32.257 32.500 0.055 0.000 0.724 160 K HN 0.436 nan 8.250 nan 0.000 0.446 161 L N -0.407 120.853 121.223 0.062 0.000 2.141 161 L HA -0.047 4.293 4.340 0.001 0.000 0.209 161 L C 1.230 178.127 176.870 0.045 0.000 1.094 161 L CA 0.987 55.862 54.840 0.059 0.000 0.763 161 L CB -0.262 41.837 42.059 0.066 0.000 0.908 161 L HN 0.517 nan 8.230 nan 0.000 0.437 162 G N 0.325 109.149 108.800 0.041 0.000 2.130 162 G HA2 -0.196 3.764 3.960 0.001 0.000 0.216 162 G HA3 -0.196 3.764 3.960 0.001 0.000 0.216 162 G C 0.017 174.935 174.900 0.029 0.000 0.999 162 G CA 0.088 45.208 45.100 0.032 0.000 0.686 162 G HN 0.299 nan 8.290 nan 0.000 0.515 163 V N -3.279 116.654 119.914 0.032 0.000 3.001 163 V HA 0.829 4.950 4.120 0.001 0.000 0.314 163 V C 0.149 176.258 176.094 0.026 0.000 1.099 163 V CA -1.269 61.046 62.300 0.026 0.000 0.989 163 V CB 2.127 33.964 31.823 0.024 0.000 1.040 163 V HN 0.152 nan 8.190 nan 0.000 0.434 164 D N 3.540 123.951 120.400 0.018 0.000 2.458 164 D HA 0.205 4.846 4.640 0.001 0.000 0.243 164 D C -1.378 174.931 176.300 0.015 0.000 1.146 164 D CA -1.306 52.703 54.000 0.015 0.000 0.877 164 D CB 2.071 42.876 40.800 0.008 0.000 1.176 164 D HN 0.507 nan 8.370 nan 0.000 0.461 165 P HA -0.170 nan 4.420 nan 0.000 0.217 165 P C 1.678 178.973 177.300 -0.009 0.000 1.148 165 P CA 0.514 63.623 63.100 0.015 0.000 0.828 165 P CB 0.360 32.073 31.700 0.021 0.000 0.783 166 L N 0.232 121.449 121.223 -0.010 0.000 2.261 166 L HA -0.094 4.247 4.340 0.001 0.000 0.216 166 L C 2.219 179.076 176.870 -0.021 0.000 1.114 166 L CA 2.178 57.007 54.840 -0.020 0.000 0.777 166 L CB -1.996 40.054 42.059 -0.015 0.000 0.910 166 L HN 0.150 nan 8.230 nan 0.000 0.440 167 T N -5.295 109.251 114.554 -0.013 0.000 3.206 167 T HA 0.152 4.503 4.350 0.001 0.000 0.253 167 T C 0.529 175.218 174.700 -0.017 0.000 1.042 167 T CA -0.429 61.663 62.100 -0.014 0.000 0.931 167 T CB -0.911 67.954 68.868 -0.006 0.000 1.029 167 T HN 0.108 nan 8.240 nan 0.000 0.564 168 C N 1.132 120.417 119.300 -0.025 0.000 2.376 168 C HA 0.802 5.263 4.460 0.001 0.000 0.335 168 C C 0.198 175.149 174.990 -0.066 0.000 1.229 168 C CA -1.056 57.944 59.018 -0.030 0.000 1.867 168 C CB 1.278 29.013 27.740 -0.008 0.000 2.319 168 C HN 0.442 nan 8.230 nan 0.000 0.515 169 V N 3.299 123.165 119.914 -0.080 0.000 2.417 169 V HA 0.798 4.918 4.120 0.001 0.000 0.291 169 V C 0.020 176.024 176.094 -0.149 0.000 1.024 169 V CA -0.019 62.211 62.300 -0.116 0.000 0.861 169 V CB 1.315 33.071 31.823 -0.113 0.000 0.985 169 V HN 1.088 nan 8.190 nan 0.000 0.436 170 A N 7.203 129.917 122.820 -0.176 0.000 2.304 170 A HA 0.854 5.175 4.320 0.001 0.000 0.323 170 A C -1.081 176.418 177.584 -0.142 0.000 1.195 170 A CA -0.570 51.369 52.037 -0.163 0.000 0.826 170 A CB 0.954 19.717 19.000 -0.396 0.000 1.184 170 A HN 0.836 nan 8.150 nan 0.000 0.496 171 L N 2.743 123.879 121.223 -0.145 0.000 2.280 171 L HA 0.526 4.867 4.340 0.001 0.000 0.287 171 L C 0.195 177.085 176.870 0.033 0.000 1.023 171 L CA 0.237 55.001 54.840 -0.127 0.000 0.819 171 L CB 1.207 43.082 42.059 -0.308 0.000 1.212 171 L HN 0.639 nan 8.230 nan 0.000 0.420 172 E N 1.675 121.901 120.200 0.043 0.000 2.369 172 E HA 0.247 4.598 4.350 0.001 0.000 0.270 172 E C -0.519 176.118 176.600 0.062 0.000 0.909 172 E CA -0.299 56.161 56.400 0.100 0.000 0.775 172 E CB 2.459 32.241 29.700 0.136 0.000 1.270 172 E HN 0.645 nan 8.360 nan 0.000 0.445 173 D N -0.923 119.532 120.400 0.091 0.000 2.433 173 D HA -0.005 4.636 4.640 0.001 0.000 0.211 173 D C 0.183 176.587 176.300 0.175 0.000 1.114 173 D CA -0.009 54.028 54.000 0.062 0.000 0.837 173 D CB 0.477 41.313 40.800 0.062 0.000 0.984 173 D HN 0.175 nan 8.370 nan 0.000 0.505 174 S N -1.044 114.809 115.700 0.255 0.000 2.599 174 S HA 0.419 4.890 4.470 0.001 0.000 0.287 174 S C 0.962 175.751 174.600 0.315 0.000 1.105 174 S CA -0.600 57.786 58.200 0.311 0.000 0.899 174 S CB 1.915 65.207 63.200 0.152 0.000 1.100 174 S HN -0.185 nan 8.310 nan 0.000 0.482 175 V N 2.002 121.960 119.914 0.074 0.000 2.343 175 V HA -0.164 3.957 4.120 0.001 0.000 0.247 175 V C 2.395 178.476 176.094 -0.021 0.000 1.051 175 V CA 2.053 64.264 62.300 -0.149 0.000 1.036 175 V CB -1.044 30.566 31.823 -0.354 0.000 0.654 175 V HN 0.854 nan 8.190 nan 0.000 0.451 176 N N 0.507 119.213 118.700 0.009 0.000 2.120 176 N HA -0.070 4.671 4.740 0.001 0.000 0.188 176 N C 1.170 176.727 175.510 0.078 0.000 1.024 176 N CA 1.229 54.296 53.050 0.029 0.000 0.852 176 N CB -0.545 37.957 38.487 0.025 0.000 1.003 176 N HN 0.535 nan 8.380 nan 0.000 0.424 180 A N 1.341 124.195 122.820 0.057 0.000 1.883 180 A HA -0.247 4.074 4.320 0.001 0.000 0.217 180 A C 2.362 179.959 177.584 0.022 0.000 1.186 180 A CA 2.846 54.956 52.037 0.123 0.000 0.624 180 A CB -0.755 18.425 19.000 0.300 0.000 0.822 180 A HN 0.589 nan 8.150 nan 0.000 0.444 181 S N -0.762 114.823 115.700 -0.192 0.000 2.383 181 S HA -0.114 4.356 4.470 0.001 0.000 0.227 181 S C 1.853 176.304 174.600 -0.248 0.000 1.026 181 S CA 1.327 59.208 58.200 -0.532 0.000 0.981 181 S CB -0.214 62.540 63.200 -0.742 0.000 0.818 181 S HN 0.443 nan 8.310 nan 0.000 0.472 182 K N 1.587 121.901 120.400 -0.142 0.000 2.167 182 K HA 0.277 4.598 4.320 0.001 0.000 0.203 182 K C 2.343 178.896 176.600 -0.078 0.000 1.052 182 K CA 1.023 57.252 56.287 -0.096 0.000 0.956 182 K CB -0.776 31.684 32.500 -0.067 0.000 0.735 182 K HN 0.519 nan 8.250 nan 0.000 0.451 183 A N 1.005 123.782 122.820 -0.071 0.000 2.067 183 A HA 0.012 4.333 4.320 0.001 0.000 0.219 183 A C 2.076 179.624 177.584 -0.060 0.000 1.158 183 A CA 1.541 53.536 52.037 -0.070 0.000 0.661 183 A CB -0.226 18.724 19.000 -0.084 0.000 0.801 183 A HN 0.240 nan 8.150 nan 0.000 0.452 184 A N -1.163 121.625 122.820 -0.052 0.000 2.251 184 A HA 0.421 4.741 4.320 0.001 0.000 0.209 184 A C 0.917 178.472 177.584 -0.048 0.000 1.187 184 A CA 0.377 52.396 52.037 -0.030 0.000 0.823 184 A CB -0.122 18.878 19.000 -0.001 0.000 0.846 184 A HN 0.518 nan 8.150 nan 0.000 0.486 188 S N 4.238 119.885 115.700 -0.089 0.000 2.594 188 S HA 0.623 5.094 4.470 0.001 0.000 0.296 188 S C -0.866 173.693 174.600 -0.067 0.000 1.124 188 S CA -0.673 57.474 58.200 -0.088 0.000 1.011 188 S CB 0.822 63.984 63.200 -0.064 0.000 1.016 188 S HN 0.443 nan 8.310 nan 0.000 0.485 189 I N 4.930 125.451 120.570 -0.081 0.000 2.404 189 I HA 0.512 4.683 4.170 0.001 0.000 0.293 189 I C -0.322 175.751 176.117 -0.073 0.000 0.992 189 I CA -1.071 60.182 61.300 -0.077 0.000 1.149 189 I CB 1.951 39.895 38.000 -0.093 0.000 1.315 189 I HN 0.510 nan 8.210 nan 0.000 0.446 190 V N 4.226 124.082 119.914 -0.096 0.000 2.628 190 V HA 0.623 4.743 4.120 0.001 0.000 0.306 190 V C -0.434 175.533 176.094 -0.212 0.000 1.045 190 V CA -0.586 61.618 62.300 -0.160 0.000 0.905 190 V CB 1.857 33.523 31.823 -0.262 0.000 0.997 190 V HN 0.423 nan 8.190 nan 0.000 0.436 191 V N 4.704 124.506 119.914 -0.186 0.000 2.266 191 V HA 0.382 4.502 4.120 0.001 0.000 0.266 191 V C -2.405 173.574 176.094 -0.192 0.000 1.036 191 V CA -1.496 60.712 62.300 -0.154 0.000 0.828 191 V CB 0.697 32.486 31.823 -0.055 0.000 1.081 191 V HN 0.833 nan 8.190 nan 0.000 0.449 192 P HA 0.127 nan 4.420 nan 0.000 0.264 192 P C 0.312 177.559 177.300 -0.087 0.000 1.183 192 P CA 0.472 63.356 63.100 -0.361 0.000 0.763 192 P CB 0.611 31.991 31.700 -0.533 0.000 0.807 193 A N 6.348 129.181 122.820 0.022 0.000 2.466 193 A HA 0.158 4.479 4.320 0.001 0.000 0.238 193 A C -1.109 176.507 177.584 0.053 0.000 1.074 193 A CA -0.615 51.453 52.037 0.052 0.000 0.774 193 A CB -1.052 18.000 19.000 0.086 0.000 1.015 193 A HN 0.437 nan 8.150 nan 0.000 0.498 194 P HA -0.196 nan 4.420 nan 0.000 0.216 194 P C 1.007 178.342 177.300 0.058 0.000 1.153 194 P CA 1.900 65.025 63.100 0.043 0.000 0.858 194 P CB 0.061 31.784 31.700 0.039 0.000 0.789 195 E N -0.501 119.739 120.200 0.066 0.000 2.085 195 E HA -0.150 4.201 4.350 0.001 0.000 0.194 195 E C 1.818 178.472 176.600 0.090 0.000 0.994 195 E CA 1.362 57.803 56.400 0.069 0.000 0.801 195 E CB -0.532 29.209 29.700 0.068 0.000 0.743 195 E HN 0.196 nan 8.360 nan 0.000 0.453 196 A N 0.901 123.801 122.820 0.133 0.000 2.251 196 A HA 0.011 4.332 4.320 0.001 0.000 0.209 196 A C 0.509 178.255 177.584 0.270 0.000 1.187 196 A CA -0.157 52.013 52.037 0.222 0.000 0.823 196 A CB -0.031 19.194 19.000 0.374 0.000 0.846 196 A HN 0.132 nan 8.150 nan 0.000 0.486 197 Q N 0.618 120.508 119.800 0.151 0.000 2.349 197 Q HA 0.041 4.381 4.340 0.001 0.000 0.287 197 Q C -0.045 176.033 176.000 0.130 0.000 1.044 197 Q CA 0.279 56.153 55.803 0.118 0.000 0.918 197 Q CB 0.168 28.943 28.738 0.061 0.000 1.242 197 Q HN 0.542 nan 8.270 nan 0.000 0.405 198 N N 0.463 119.246 118.700 0.137 0.000 2.878 198 N HA -0.178 4.562 4.740 0.001 0.000 0.247 198 N C -0.864 174.714 175.510 0.113 0.000 1.021 198 N CA 0.954 54.069 53.050 0.109 0.000 0.873 198 N CB -0.898 37.627 38.487 0.064 0.000 1.128 198 N HN 0.660 nan 8.380 nan 0.000 0.571 199 D N 1.883 122.386 120.400 0.171 0.000 2.382 199 D HA 0.075 4.715 4.640 0.001 0.000 0.259 199 D C -0.841 175.467 176.300 0.013 0.000 1.224 199 D CA -1.249 52.766 54.000 0.025 0.000 0.894 199 D CB 0.963 41.667 40.800 -0.159 0.000 1.127 199 D HN 0.161 nan 8.370 nan 0.000 0.487 200 P HA -0.106 nan 4.420 nan 0.000 0.225 200 P C 0.919 178.196 177.300 -0.039 0.000 1.148 200 P CA 0.628 63.725 63.100 -0.005 0.000 0.779 200 P CB 0.333 32.023 31.700 -0.016 0.000 0.780 201 R N -1.471 118.942 120.500 -0.145 0.000 2.280 201 R HA 0.032 4.373 4.340 0.001 0.000 0.207 201 R C 1.748 177.945 176.300 -0.171 0.000 1.043 201 R CA 0.550 56.540 56.100 -0.183 0.000 1.006 201 R CB -0.657 29.489 30.300 -0.257 0.000 0.885 201 R HN 0.170 nan 8.270 nan 0.000 0.467 202 F N -0.177 119.767 119.950 -0.010 0.000 2.641 202 F HA -0.105 4.423 4.527 0.001 0.000 0.298 202 F C 2.115 177.906 175.800 -0.015 0.000 1.146 202 F CA 0.342 58.335 58.000 -0.011 0.000 1.464 202 F CB -0.472 38.524 39.000 -0.007 0.000 1.101 202 F HN -0.155 nan 8.300 nan 0.000 0.585 203 V N 0.174 120.164 119.914 0.126 0.000 2.688 203 V HA -0.231 3.890 4.120 0.001 0.000 0.256 203 V C 2.195 178.317 176.094 0.046 0.000 1.084 203 V CA 1.305 63.647 62.300 0.068 0.000 1.103 203 V CB -0.348 31.495 31.823 0.034 0.000 0.688 203 V HN 0.328 nan 8.190 nan 0.000 0.480 204 L N 1.008 122.256 121.223 0.041 0.000 2.275 204 L HA 0.301 4.642 4.340 0.001 0.000 0.215 204 L C 1.518 178.405 176.870 0.028 0.000 1.119 204 L CA 1.449 56.301 54.840 0.020 0.000 0.790 204 L CB -0.879 41.180 42.059 -0.000 0.000 0.919 204 L HN 0.313 nan 8.230 nan 0.000 0.443 205 A N -0.380 122.480 122.820 0.067 0.000 2.425 205 A HA 0.113 4.434 4.320 0.001 0.000 0.242 205 A C 0.993 178.583 177.584 0.012 0.000 1.077 205 A CA 0.350 52.413 52.037 0.043 0.000 0.781 205 A CB -0.080 18.962 19.000 0.070 0.000 1.020 205 A HN 0.542 nan 8.150 nan 0.000 0.494 206 N N -0.570 118.123 118.700 -0.012 0.000 2.270 206 N HA 0.095 4.836 4.740 0.001 0.000 0.181 206 N C -0.353 175.145 175.510 -0.021 0.000 1.016 206 N CA 1.087 54.125 53.050 -0.020 0.000 0.870 206 N CB 0.134 38.602 38.487 -0.032 0.000 0.979 206 N HN 0.370 nan 8.380 nan 0.000 0.431 207 V N 0.185 120.082 119.914 -0.028 0.000 2.760 207 V HA 0.299 4.419 4.120 0.001 0.000 0.309 207 V C -0.774 175.290 176.094 -0.049 0.000 1.077 207 V CA -1.044 61.235 62.300 -0.035 0.000 0.910 207 V CB 2.314 34.112 31.823 -0.042 0.000 1.008 207 V HN -0.030 nan 8.190 nan 0.000 0.424 208 K N 4.598 124.966 120.400 -0.053 0.000 2.413 208 K HA 0.758 5.079 4.320 0.001 0.000 0.257 208 K C -1.673 174.878 176.600 -0.082 0.000 0.946 208 K CA -0.537 55.695 56.287 -0.092 0.000 0.823 208 K CB 1.317 33.770 32.500 -0.079 0.000 1.109 208 K HN 0.639 nan 8.250 nan 0.000 0.427 209 L N 3.142 124.306 121.223 -0.098 0.000 2.334 209 L HA 0.315 4.656 4.340 0.001 0.000 0.276 209 L C 1.352 178.174 176.870 -0.080 0.000 1.014 209 L CA -0.641 54.157 54.840 -0.070 0.000 0.815 209 L CB 2.020 44.048 42.059 -0.052 0.000 1.268 209 L HN 0.849 nan 8.230 nan 0.000 0.428 210 S N -0.176 115.492 115.700 -0.054 0.000 2.436 210 S HA 0.004 4.475 4.470 0.001 0.000 0.228 210 S C 0.681 175.258 174.600 -0.038 0.000 1.014 210 S CA 0.383 58.555 58.200 -0.048 0.000 0.950 210 S CB 0.180 63.363 63.200 -0.030 0.000 0.784 210 S HN 0.606 nan 8.310 nan 0.000 0.504 211 S N -1.272 114.411 115.700 -0.029 0.000 2.565 211 S HA 0.531 5.002 4.470 0.001 0.000 0.269 211 S C 0.059 174.656 174.600 -0.005 0.000 1.153 211 S CA -0.812 57.378 58.200 -0.016 0.000 0.835 211 S CB 0.793 63.987 63.200 -0.009 0.000 1.122 211 S HN 0.250 nan 8.310 nan 0.000 0.462 212 L N 2.227 123.457 121.223 0.011 0.000 2.456 212 L HA -0.020 4.320 4.340 0.001 0.000 0.224 212 L C 2.614 179.500 176.870 0.026 0.000 1.148 212 L CA 1.610 56.470 54.840 0.034 0.000 0.825 212 L CB -0.657 41.442 42.059 0.067 0.000 0.937 212 L HN 0.975 nan 8.230 nan 0.000 0.450 213 T N -3.800 110.760 114.554 0.011 0.000 2.881 213 T HA -0.187 4.163 4.350 0.001 0.000 0.270 213 T C 1.419 176.123 174.700 0.006 0.000 1.068 213 T CA 0.994 63.098 62.100 0.007 0.000 1.131 213 T CB -0.193 68.676 68.868 0.001 0.000 0.871 213 T HN 0.425 nan 8.240 nan 0.000 0.479 214 E N 0.408 120.610 120.200 0.002 0.000 2.481 214 E HA 0.196 4.547 4.350 0.001 0.000 0.195 214 E C 0.268 176.868 176.600 -0.000 0.000 1.047 214 E CA -0.411 55.988 56.400 -0.002 0.000 0.867 214 E CB -0.073 29.622 29.700 -0.009 0.000 0.858 214 E HN 0.369 nan 8.360 nan 0.000 0.513 215 L N 2.349 123.578 121.223 0.009 0.000 2.540 215 L HA -0.006 4.334 4.340 0.001 0.000 0.276 215 L C 0.272 177.146 176.870 0.008 0.000 1.212 215 L CA 0.765 55.612 54.840 0.011 0.000 0.893 215 L CB 0.479 42.558 42.059 0.034 0.000 1.138 215 L HN -0.040 nan 8.230 nan 0.000 0.491 216 T N 1.560 116.113 114.554 -0.000 0.000 2.926 216 T HA 0.713 5.064 4.350 0.001 0.000 0.289 216 T C 0.942 175.640 174.700 -0.004 0.000 1.054 216 T CA -0.338 61.761 62.100 -0.001 0.000 1.015 216 T CB 1.386 70.251 68.868 -0.005 0.000 1.167 216 T HN 0.652 nan 8.240 nan 0.000 0.526 217 A N 0.816 123.634 122.820 -0.003 0.000 1.933 217 A HA -0.035 4.286 4.320 0.001 0.000 0.218 217 A C 2.192 179.769 177.584 -0.012 0.000 1.175 217 A CA 2.124 54.158 52.037 -0.006 0.000 0.628 217 A CB -0.989 18.008 19.000 -0.004 0.000 0.814 217 A HN 0.849 nan 8.150 nan 0.000 0.444 218 K N 0.458 120.851 120.400 -0.012 0.000 2.097 218 K HA -0.141 4.179 4.320 0.001 0.000 0.206 218 K C 1.284 177.872 176.600 -0.020 0.000 1.049 218 K CA 1.851 58.130 56.287 -0.015 0.000 0.933 218 K CB -0.345 32.148 32.500 -0.012 0.000 0.717 218 K HN 0.457 nan 8.250 nan 0.000 0.442 219 D N 0.298 120.685 120.400 -0.022 0.000 2.117 219 D HA -0.148 4.493 4.640 0.001 0.000 0.197 219 D C 1.950 178.226 176.300 -0.040 0.000 0.987 219 D CA 1.227 55.209 54.000 -0.030 0.000 0.829 219 D CB -0.109 40.673 40.800 -0.030 0.000 0.961 219 D HN 0.222 nan 8.370 nan 0.000 0.460 220 L N 0.105 121.305 121.223 -0.039 0.000 2.027 220 L HA -0.106 4.234 4.340 0.001 0.000 0.206 220 L C 2.487 179.331 176.870 -0.044 0.000 1.074 220 L CA 0.876 55.686 54.840 -0.050 0.000 0.745 220 L CB -0.249 41.786 42.059 -0.040 0.000 0.898 220 L HN 0.001 nan 8.230 nan 0.000 0.433 221 L N -1.323 119.881 121.223 -0.031 0.000 2.416 221 L HA 0.270 4.611 4.340 0.001 0.000 0.216 221 L C 1.138 177.993 176.870 -0.026 0.000 1.098 221 L CA 0.306 55.130 54.840 -0.027 0.000 0.840 221 L CB -0.528 41.520 42.059 -0.019 0.000 0.981 221 L HN 0.420 nan 8.230 nan 0.000 0.462 222 G N 0.000 108.785 108.800 -0.026 0.000 5.446 222 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 222 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 222 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 222 G HN 0.000 nan 8.290 nan 0.000 0.925