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 2qs2_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTLIVTTILE EPYVMYRKSD KPLYGNDRFE GYCLDLLKEL SNILGFLYDV DATA SEQUENCE KLVPDGKYGA QNDKGEWNGM VKELIDHRAD LAVAPLTITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKGTPIDSA DDLAKQTKIE YGAVRDGSTM TFFKKSKIST DATA SEQUENCE YEKMWAFMSS RQQSALVKNS DEGIQRVLTT DYALLMESTS IEYVTQRNCN DATA SEQUENCE LTQIGGLIDS KGYGVGTPIG SPYRDKITIA ILQLQEEGKL HMMKEKWWRG DATA SEQUENCE N 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.331 176.300 0.052 0.000 0.893 4 R CA 0.000 56.132 56.100 0.053 0.000 0.921 4 R CB 0.000 30.337 30.300 0.062 0.000 0.687 5 T N 5.638 120.214 114.554 0.038 0.000 2.769 5 T HA 0.230 4.539 4.350 -0.067 0.000 0.293 5 T C 0.621 175.319 174.700 -0.003 0.000 0.931 5 T CA -0.010 62.117 62.100 0.044 0.000 1.139 5 T CB 0.190 69.077 68.868 0.032 0.000 0.881 5 T HN 0.302 nan 8.240 nan 0.000 0.532 6 L N 4.585 125.786 121.223 -0.036 0.000 2.367 6 L HA 0.296 4.596 4.340 -0.067 0.000 0.275 6 L C 0.381 177.206 176.870 -0.075 0.000 1.129 6 L CA -0.792 53.942 54.840 -0.177 0.000 0.839 6 L CB 0.336 42.093 42.059 -0.503 0.000 1.133 6 L HN 0.393 nan 8.230 nan 0.000 0.453 7 I N 4.235 124.748 120.570 -0.096 0.000 2.371 7 I HA 0.170 4.300 4.170 -0.067 0.000 0.290 7 I C 0.164 176.225 176.117 -0.093 0.000 1.028 7 I CA -0.227 61.039 61.300 -0.056 0.000 1.345 7 I CB 1.304 39.275 38.000 -0.048 0.000 1.407 7 I HN 0.188 nan 8.210 nan 0.000 0.501 8 V N 5.720 125.601 119.914 -0.054 0.000 2.357 8 V HA 0.234 4.313 4.120 -0.067 0.000 0.284 8 V C 0.532 176.564 176.094 -0.104 0.000 1.018 8 V CA -0.586 61.656 62.300 -0.097 0.000 0.841 8 V CB 1.574 33.350 31.823 -0.078 0.000 0.991 8 V HN 0.827 nan 8.190 nan 0.000 0.437 9 T N 3.953 118.434 114.554 -0.121 0.000 2.897 9 T HA 0.535 4.844 4.350 -0.067 0.000 0.294 9 T C -0.059 174.543 174.700 -0.164 0.000 1.004 9 T CA 0.361 62.382 62.100 -0.131 0.000 1.106 9 T CB 1.061 69.861 68.868 -0.113 0.000 0.949 9 T HN 0.928 nan 8.240 nan 0.000 0.520 10 T N 3.373 117.804 114.554 -0.206 0.000 2.645 10 T HA 0.690 4.999 4.350 -0.067 0.000 0.300 10 T C -1.829 172.700 174.700 -0.285 0.000 1.210 10 T CA -0.655 61.297 62.100 -0.245 0.000 1.034 10 T CB 1.036 69.738 68.868 -0.277 0.000 1.537 10 T HN 0.670 nan 8.240 nan 0.000 0.492 11 I N 1.382 121.764 120.570 -0.312 0.000 2.752 11 I HA 0.494 4.624 4.170 -0.067 0.000 0.295 11 I C -1.192 174.774 176.117 -0.252 0.000 1.219 11 I CA -1.149 59.957 61.300 -0.324 0.000 1.030 11 I CB 1.702 39.384 38.000 -0.531 0.000 1.259 11 I HN 0.599 nan 8.210 nan 0.000 0.423 12 L N 5.948 127.060 121.223 -0.186 0.000 2.477 12 L HA 0.256 4.555 4.340 -0.067 0.000 0.272 12 L C -0.523 176.314 176.870 -0.056 0.000 1.157 12 L CA 0.596 55.369 54.840 -0.111 0.000 0.889 12 L CB 0.129 42.168 42.059 -0.033 0.000 1.158 12 L HN 0.507 nan 8.230 nan 0.000 0.473 13 E N 2.735 122.920 120.200 -0.025 0.000 2.531 13 E HA 0.092 4.402 4.350 -0.067 0.000 0.323 13 E C -0.936 175.687 176.600 0.039 0.000 0.908 13 E CA -0.418 56.008 56.400 0.044 0.000 0.792 13 E CB 1.061 30.820 29.700 0.098 0.000 1.360 13 E HN 0.500 nan 8.360 nan 0.000 0.394 14 E N 5.258 125.430 120.200 -0.047 0.000 2.384 14 E HA 0.143 4.452 4.350 -0.067 0.000 0.266 14 E C -1.591 174.727 176.600 -0.469 0.000 1.012 14 E CA -1.390 54.887 56.400 -0.205 0.000 0.901 14 E CB 0.768 30.376 29.700 -0.155 0.000 0.967 14 E HN 0.281 nan 8.360 nan 0.000 0.435 15 P HA 0.052 nan 4.420 nan 0.000 0.259 15 P C -0.227 176.676 177.300 -0.661 0.000 1.530 15 P CA 0.130 62.846 63.100 -0.641 0.000 1.022 15 P CB -0.006 31.312 31.700 -0.636 0.000 1.514 16 Y N 0.005 120.122 120.300 -0.305 0.000 2.184 16 Y HA 0.027 4.532 4.550 -0.076 0.000 0.290 16 Y C 1.301 177.045 175.900 -0.260 0.000 1.129 16 Y CA 0.856 58.845 58.100 -0.184 0.000 1.144 16 Y CB 0.040 38.462 38.460 -0.063 0.000 0.995 16 Y HN -0.259 nan 8.280 nan 0.000 0.513 17 V N 1.188 121.049 119.914 -0.087 0.000 2.610 17 V HA 0.363 4.443 4.120 -0.067 0.000 0.298 17 V C -0.712 175.307 176.094 -0.124 0.000 1.067 17 V CA -0.909 61.299 62.300 -0.153 0.000 0.894 17 V CB 1.685 33.388 31.823 -0.200 0.000 1.015 17 V HN 0.089 nan 8.190 nan 0.000 0.432 18 M N 3.552 123.102 119.600 -0.083 0.000 2.470 18 M HA 0.559 4.999 4.480 -0.067 0.000 0.285 18 M C -1.412 174.945 176.300 0.096 0.000 1.213 18 M CA -0.557 54.747 55.300 0.007 0.000 0.901 18 M CB 2.999 35.606 32.600 0.011 0.000 1.718 18 M HN 0.513 nan 8.290 nan 0.000 0.469 19 Y N 1.542 121.936 120.300 0.156 0.000 2.511 19 Y HA 0.202 4.713 4.550 -0.066 0.000 0.332 19 Y C 0.679 176.603 175.900 0.039 0.000 1.177 19 Y CA 0.072 58.216 58.100 0.074 0.000 1.422 19 Y CB 0.584 39.056 38.460 0.020 0.000 1.271 19 Y HN 0.403 nan 8.280 nan 0.000 0.550 20 R N 2.559 123.159 120.500 0.167 0.000 2.590 20 R HA 0.029 4.329 4.340 -0.067 0.000 0.274 20 R C 0.087 176.440 176.300 0.087 0.000 1.061 20 R CA -0.463 55.706 56.100 0.114 0.000 1.081 20 R CB 0.446 30.787 30.300 0.068 0.000 0.984 20 R HN 0.536 nan 8.270 nan 0.000 0.448 21 K N 2.213 122.661 120.400 0.080 0.000 2.155 21 K HA 0.047 4.327 4.320 -0.067 0.000 0.240 21 K C -0.926 175.688 176.600 0.022 0.000 1.193 21 K CA 0.192 56.509 56.287 0.050 0.000 1.104 21 K CB 0.132 32.666 32.500 0.057 0.000 1.558 21 K HN 0.423 nan 8.250 nan 0.000 0.313 22 S N 1.876 117.575 115.700 -0.001 0.000 2.535 22 S HA 0.212 4.642 4.470 -0.067 0.000 0.272 22 S C -0.864 173.705 174.600 -0.051 0.000 1.149 22 S CA -0.783 57.404 58.200 -0.022 0.000 0.888 22 S CB 1.346 64.533 63.200 -0.022 0.000 1.110 22 S HN 0.530 nan 8.310 nan 0.000 0.463 23 D N 2.134 122.503 120.400 -0.052 0.000 2.402 23 D HA 0.190 4.789 4.640 -0.067 0.000 0.216 23 D C -0.010 176.243 176.300 -0.079 0.000 1.128 23 D CA 0.036 53.994 54.000 -0.069 0.000 0.833 23 D CB 0.485 41.254 40.800 -0.052 0.000 0.971 23 D HN 0.415 nan 8.370 nan 0.000 0.503 24 K N 1.752 122.106 120.400 -0.077 0.000 2.276 24 K HA 0.120 4.399 4.320 -0.067 0.000 0.259 24 K C -2.215 174.293 176.600 -0.153 0.000 1.001 24 K CA -1.074 55.164 56.287 -0.083 0.000 0.927 24 K CB 0.300 32.764 32.500 -0.060 0.000 0.969 24 K HN -0.103 nan 8.250 nan 0.000 0.490 25 P HA 0.090 nan 4.420 nan 0.000 0.263 25 P C -1.086 175.932 177.300 -0.469 0.000 1.601 25 P CA 0.296 63.212 63.100 -0.307 0.000 1.161 25 P CB 0.001 31.676 31.700 -0.041 0.000 1.730 26 L N 4.568 125.427 121.223 -0.606 0.000 2.313 26 L HA 0.495 4.795 4.340 -0.067 0.000 0.283 26 L C -0.093 176.388 176.870 -0.649 0.000 1.013 26 L CA -0.960 53.614 54.840 -0.444 0.000 0.816 26 L CB 1.025 42.942 42.059 -0.236 0.000 1.236 26 L HN 0.241 nan 8.230 nan 0.000 0.419 27 Y N 0.594 120.867 120.300 -0.045 0.000 2.570 27 Y HA 0.692 5.201 4.550 -0.067 0.000 0.345 27 Y C 1.040 176.916 175.900 -0.041 0.000 1.014 27 Y CA -0.006 58.068 58.100 -0.043 0.000 1.063 27 Y CB 1.906 40.350 38.460 -0.027 0.000 1.272 27 Y HN 0.772 nan 8.280 nan 0.000 0.477 28 G N 1.549 110.437 108.800 0.146 0.000 2.622 28 G HA2 -0.419 3.500 3.960 -0.067 0.000 0.307 28 G HA3 -0.419 3.500 3.960 -0.067 0.000 0.307 28 G C 0.853 175.817 174.900 0.106 0.000 1.226 28 G CA 0.845 46.011 45.100 0.110 0.000 0.997 28 G HN 0.707 nan 8.290 nan 0.000 0.551 29 N N 1.669 120.439 118.700 0.117 0.000 2.289 29 N HA -0.037 4.663 4.740 -0.067 0.000 0.184 29 N C 1.508 177.115 175.510 0.162 0.000 1.016 29 N CA 1.582 54.759 53.050 0.212 0.000 0.872 29 N CB -0.373 38.164 38.487 0.082 0.000 0.973 29 N HN 0.542 nan 8.380 nan 0.000 0.433 30 D N 0.488 120.915 120.400 0.045 0.000 2.348 30 D HA -0.032 4.568 4.640 -0.067 0.000 0.216 30 D C 1.580 177.831 176.300 -0.082 0.000 0.970 30 D CA 0.327 54.331 54.000 0.008 0.000 0.889 30 D CB -0.025 40.776 40.800 0.001 0.000 0.912 30 D HN 0.327 nan 8.370 nan 0.000 0.524 31 R N -0.597 119.757 120.500 -0.244 0.000 2.235 31 R HA 0.047 4.347 4.340 -0.067 0.000 0.213 31 R C 0.308 176.311 176.300 -0.494 0.000 1.059 31 R CA 0.454 56.291 56.100 -0.438 0.000 0.997 31 R CB 0.119 30.005 30.300 -0.690 0.000 0.884 31 R HN 0.132 nan 8.270 nan 0.000 0.462 32 F N 0.415 120.370 119.950 0.008 0.000 2.523 32 F HA 0.304 4.792 4.527 -0.066 0.000 0.329 32 F C 0.352 176.150 175.800 -0.004 0.000 1.061 32 F CA -1.128 56.837 58.000 -0.058 0.000 0.967 32 F CB 1.510 40.438 39.000 -0.119 0.000 1.218 32 F HN -0.075 nan 8.300 nan 0.000 0.480 33 E N 0.340 120.645 120.200 0.175 0.000 2.449 33 E HA 0.842 5.152 4.350 -0.067 0.000 0.278 33 E C -0.775 175.718 176.600 -0.179 0.000 0.992 33 E CA -1.360 55.106 56.400 0.109 0.000 0.807 33 E CB 2.511 32.360 29.700 0.249 0.000 1.350 33 E HN 0.942 nan 8.360 nan 0.000 0.462 34 G N -0.277 108.203 108.800 -0.533 0.000 2.347 34 G HA2 -0.154 3.766 3.960 -0.067 0.000 0.477 34 G HA3 -0.154 3.766 3.960 -0.067 0.000 0.477 34 G C -0.538 173.768 174.900 -0.990 0.000 1.349 34 G CA -0.319 43.991 45.100 -1.316 0.000 1.000 34 G HN 0.682 nan 8.290 nan 0.000 0.605 35 Y N -0.182 119.378 120.300 -1.234 0.000 2.151 35 Y HA -0.175 4.338 4.550 -0.061 0.000 0.284 35 Y C 2.976 178.794 175.900 -0.138 0.000 1.166 35 Y CA 3.194 61.031 58.100 -0.437 0.000 1.163 35 Y CB -0.280 38.107 38.460 -0.122 0.000 0.974 35 Y HN 0.572 nan 8.280 nan 0.000 0.511 36 C N -0.187 119.140 119.300 0.044 0.000 2.446 36 C HA -0.086 4.333 4.460 -0.067 0.000 0.279 36 C C 2.627 177.523 174.990 -0.156 0.000 1.366 36 C CA 0.308 59.301 59.018 -0.041 0.000 1.763 36 C CB -1.286 26.476 27.740 0.037 0.000 1.929 36 C HN 0.583 nan 8.230 nan 0.000 0.509 37 L N 0.879 122.026 121.223 -0.127 0.000 2.056 37 L HA -0.082 4.218 4.340 -0.067 0.000 0.207 37 L C 2.151 178.997 176.870 -0.040 0.000 1.078 37 L CA 1.993 56.801 54.840 -0.054 0.000 0.749 37 L CB -1.518 40.555 42.059 0.023 0.000 0.901 37 L HN 0.324 nan 8.230 nan 0.000 0.433 38 D N -0.248 120.128 120.400 -0.041 0.000 2.117 38 D HA -0.173 4.427 4.640 -0.067 0.000 0.197 38 D C 2.187 178.395 176.300 -0.153 0.000 0.987 38 D CA 0.768 54.755 54.000 -0.022 0.000 0.829 38 D CB -0.112 40.746 40.800 0.097 0.000 0.961 38 D HN 0.116 nan 8.370 nan 0.000 0.460 39 L N 0.507 121.546 121.223 -0.308 0.000 2.017 39 L HA -0.114 4.186 4.340 -0.067 0.000 0.208 39 L C 2.063 178.782 176.870 -0.252 0.000 1.073 39 L CA 1.340 55.971 54.840 -0.348 0.000 0.745 39 L CB -0.711 41.030 42.059 -0.530 0.000 0.894 39 L HN 0.015 nan 8.230 nan 0.000 0.432 40 L N -0.255 120.814 121.223 -0.256 0.000 2.046 40 L HA -0.203 4.097 4.340 -0.067 0.000 0.208 40 L C 2.548 179.209 176.870 -0.349 0.000 1.077 40 L CA 2.042 56.692 54.840 -0.315 0.000 0.747 40 L CB -0.867 40.960 42.059 -0.387 0.000 0.896 40 L HN 0.323 nan 8.230 nan 0.000 0.432 41 K N -0.340 119.953 120.400 -0.179 0.000 2.063 41 K HA -0.172 4.107 4.320 -0.067 0.000 0.208 41 K C 2.033 178.562 176.600 -0.119 0.000 1.048 41 K CA 1.567 57.816 56.287 -0.063 0.000 0.928 41 K CB -0.154 32.369 32.500 0.037 0.000 0.713 41 K HN 0.350 nan 8.250 nan 0.000 0.442 42 E N 0.406 120.535 120.200 -0.118 0.000 2.077 42 E HA -0.174 4.135 4.350 -0.067 0.000 0.193 42 E C 2.096 178.618 176.600 -0.130 0.000 0.989 42 E CA 1.233 57.572 56.400 -0.102 0.000 0.800 42 E CB -0.207 29.444 29.700 -0.083 0.000 0.746 42 E HN 0.355 nan 8.360 nan 0.000 0.452 43 L N 1.281 122.414 121.223 -0.150 0.000 2.046 43 L HA -0.196 4.103 4.340 -0.067 0.000 0.208 43 L C 2.763 179.418 176.870 -0.357 0.000 1.077 43 L CA 1.570 56.344 54.840 -0.111 0.000 0.747 43 L CB -0.701 41.371 42.059 0.022 0.000 0.896 43 L HN 0.156 nan 8.230 nan 0.000 0.432 44 S N -0.395 114.885 115.700 -0.700 0.000 2.399 44 S HA -0.148 4.281 4.470 -0.067 0.000 0.231 44 S C 1.731 175.999 174.600 -0.554 0.000 1.022 44 S CA 1.251 58.719 58.200 -1.219 0.000 0.983 44 S CB -0.387 62.372 63.200 -0.734 0.000 0.803 44 S HN 0.429 nan 8.310 nan 0.000 0.480 45 N N 1.381 119.912 118.700 -0.282 0.000 2.376 45 N HA 0.230 4.930 4.740 -0.067 0.000 0.177 45 N C 1.659 177.108 175.510 -0.101 0.000 1.024 45 N CA 1.006 53.969 53.050 -0.145 0.000 0.893 45 N CB -0.309 38.128 38.487 -0.084 0.000 0.980 45 N HN 0.494 nan 8.380 nan 0.000 0.439 46 I N 0.112 120.624 120.570 -0.096 0.000 2.277 46 I HA -0.148 3.981 4.170 -0.067 0.000 0.243 46 I C 1.543 177.658 176.117 -0.004 0.000 1.094 46 I CA 0.730 62.010 61.300 -0.033 0.000 1.393 46 I CB 0.039 38.035 38.000 -0.008 0.000 1.078 46 I HN -0.035 nan 8.210 nan 0.000 0.417 47 L N 0.367 121.590 121.223 0.000 0.000 2.270 47 L HA 0.191 4.491 4.340 -0.067 0.000 0.210 47 L C 1.274 178.210 176.870 0.110 0.000 1.104 47 L CA 0.963 55.878 54.840 0.124 0.000 0.804 47 L CB -0.629 41.650 42.059 0.367 0.000 0.937 47 L HN 0.383 nan 8.230 nan 0.000 0.450 48 G N 0.038 108.822 108.800 -0.027 0.000 2.401 48 G HA2 -0.264 3.656 3.960 -0.067 0.000 0.283 48 G HA3 -0.264 3.656 3.960 -0.067 0.000 0.283 48 G C -0.097 174.870 174.900 0.112 0.000 1.117 48 G CA 0.198 45.300 45.100 0.003 0.000 1.051 48 G HN 0.256 nan 8.290 nan 0.000 0.510 49 F N -1.314 118.693 119.950 0.096 0.000 2.561 49 F HA 0.880 5.366 4.527 -0.069 0.000 0.321 49 F C -0.106 175.775 175.800 0.136 0.000 1.065 49 F CA -2.485 55.575 58.000 0.100 0.000 0.934 49 F CB 1.198 40.235 39.000 0.062 0.000 1.215 49 F HN 0.078 nan 8.300 nan 0.000 0.471 50 L N 2.964 124.411 121.223 0.374 0.000 2.379 50 L HA 0.532 4.832 4.340 -0.067 0.000 0.269 50 L C -0.850 176.280 176.870 0.434 0.000 1.084 50 L CA -1.037 53.962 54.840 0.265 0.000 0.802 50 L CB 1.216 43.337 42.059 0.105 0.000 1.175 50 L HN 0.879 nan 8.230 nan 0.000 0.448 51 Y N -1.273 119.137 120.300 0.183 0.000 2.571 51 Y HA 0.613 5.124 4.550 -0.065 0.000 0.341 51 Y C -1.545 174.398 175.900 0.073 0.000 1.076 51 Y CA -1.354 56.828 58.100 0.137 0.000 1.029 51 Y CB 1.526 40.131 38.460 0.242 0.000 1.308 51 Y HN 0.334 nan 8.280 nan 0.000 0.461 52 D N 1.990 122.478 120.400 0.147 0.000 2.593 52 D HA 0.393 4.993 4.640 -0.067 0.000 0.251 52 D C -1.100 175.283 176.300 0.138 0.000 1.140 52 D CA -0.401 53.648 54.000 0.082 0.000 0.855 52 D CB 3.006 43.831 40.800 0.041 0.000 1.267 52 D HN 0.486 nan 8.370 nan 0.000 0.532 53 V N 3.282 123.293 119.914 0.161 0.000 2.461 53 V HA 0.217 4.297 4.120 -0.067 0.000 0.275 53 V C 0.364 176.471 176.094 0.020 0.000 1.047 53 V CA -0.137 62.204 62.300 0.068 0.000 0.955 53 V CB 0.866 32.701 31.823 0.020 0.000 0.988 53 V HN 0.258 nan 8.190 nan 0.000 0.471 54 K N 5.528 125.895 120.400 -0.055 0.000 2.413 54 K HA 0.540 4.819 4.320 -0.067 0.000 0.257 54 K C -0.946 175.581 176.600 -0.121 0.000 0.946 54 K CA -0.678 55.585 56.287 -0.040 0.000 0.823 54 K CB 2.126 34.617 32.500 -0.015 0.000 1.109 54 K HN 0.514 nan 8.250 nan 0.000 0.427 55 L N 2.702 123.854 121.223 -0.118 0.000 2.453 55 L HA 0.080 4.379 4.340 -0.067 0.000 0.272 55 L C 0.653 177.469 176.870 -0.090 0.000 1.182 55 L CA -0.386 54.365 54.840 -0.148 0.000 0.858 55 L CB 0.699 42.706 42.059 -0.087 0.000 1.120 55 L HN 0.366 nan 8.230 nan 0.000 0.474 56 V N 7.089 126.931 119.914 -0.119 0.000 2.493 56 V HA 0.005 4.084 4.120 -0.067 0.000 0.292 56 V C -1.171 174.892 176.094 -0.052 0.000 1.016 56 V CA -0.828 61.418 62.300 -0.089 0.000 1.097 56 V CB 1.110 32.862 31.823 -0.119 0.000 0.947 56 V HN 0.662 nan 8.190 nan 0.000 0.479 57 P HA -0.150 nan 4.420 nan 0.000 0.216 57 P C 0.958 178.256 177.300 -0.003 0.000 1.153 57 P CA 1.671 64.768 63.100 -0.004 0.000 0.858 57 P CB 0.065 31.766 31.700 0.002 0.000 0.789 58 D N -1.858 118.537 120.400 -0.008 0.000 2.340 58 D HA 0.064 4.664 4.640 -0.067 0.000 0.220 58 D C 1.290 177.585 176.300 -0.009 0.000 1.039 58 D CA 0.632 54.632 54.000 -0.000 0.000 0.866 58 D CB -1.124 39.682 40.800 0.010 0.000 0.913 58 D HN 0.188 nan 8.370 nan 0.000 0.523 59 G N 0.469 109.247 108.800 -0.036 0.000 2.225 59 G HA2 -0.272 3.647 3.960 -0.067 0.000 0.267 59 G HA3 -0.272 3.647 3.960 -0.067 0.000 0.267 59 G C -0.019 174.835 174.900 -0.076 0.000 1.024 59 G CA 0.302 45.365 45.100 -0.061 0.000 0.784 59 G HN 0.369 nan 8.290 nan 0.000 0.507 60 K N -1.295 119.064 120.400 -0.068 0.000 2.208 60 K HA 0.543 4.822 4.320 -0.067 0.000 0.247 60 K C 0.727 177.284 176.600 -0.072 0.000 0.953 60 K CA -1.028 55.251 56.287 -0.014 0.000 0.837 60 K CB 1.161 33.692 32.500 0.053 0.000 1.131 60 K HN 0.049 nan 8.250 nan 0.000 0.431 61 Y N 0.587 120.902 120.300 0.026 0.000 2.153 61 Y HA 0.009 4.520 4.550 -0.064 0.000 0.289 61 Y C 1.252 177.201 175.900 0.082 0.000 1.127 61 Y CA 1.571 59.690 58.100 0.031 0.000 1.131 61 Y CB 0.334 38.809 38.460 0.025 0.000 0.995 61 Y HN 0.836 nan 8.280 nan 0.000 0.505 62 G N -0.718 108.258 108.800 0.293 0.000 2.400 62 G HA2 0.458 4.378 3.960 -0.067 0.000 0.199 62 G HA3 0.458 4.378 3.960 -0.067 0.000 0.199 62 G C -1.513 173.652 174.900 0.441 0.000 1.383 62 G CA -0.554 44.753 45.100 0.345 0.000 1.117 62 G HN 0.455 nan 8.290 nan 0.000 0.621 63 A N 2.078 125.077 122.820 0.298 0.000 2.532 63 A HA 0.954 5.234 4.320 -0.067 0.000 0.290 63 A C -0.351 176.984 177.584 -0.415 0.000 1.143 63 A CA -0.623 51.412 52.037 -0.003 0.000 0.728 63 A CB 2.054 21.048 19.000 -0.010 0.000 1.317 63 A HN 0.959 nan 8.150 nan 0.000 0.414 64 Q N 0.278 119.593 119.800 -0.808 0.000 2.266 64 Q HA 0.440 4.740 4.340 -0.067 0.000 0.261 64 Q C -0.488 175.237 176.000 -0.459 0.000 0.985 64 Q CA -0.804 54.397 55.803 -1.004 0.000 0.873 64 Q CB 1.228 29.148 28.738 -1.364 0.000 1.306 64 Q HN 0.912 nan 8.270 nan 0.000 0.447 65 N N 1.192 119.688 118.700 -0.340 0.000 2.538 65 N HA 0.114 4.814 4.740 -0.067 0.000 0.292 65 N C -0.111 175.302 175.510 -0.161 0.000 1.262 65 N CA -0.293 52.644 53.050 -0.190 0.000 0.976 65 N CB 0.417 38.833 38.487 -0.118 0.000 1.161 65 N HN 0.462 nan 8.380 nan 0.000 0.598 66 D N -0.581 119.759 120.400 -0.100 0.000 2.264 66 D HA -0.073 4.526 4.640 -0.067 0.000 0.208 66 D C 0.519 176.783 176.300 -0.059 0.000 0.966 66 D CA 1.170 55.127 54.000 -0.072 0.000 0.864 66 D CB 0.044 40.816 40.800 -0.048 0.000 0.933 66 D HN 0.579 nan 8.370 nan 0.000 0.499 67 K N -0.479 119.885 120.400 -0.059 0.000 2.444 67 K HA 0.186 4.465 4.320 -0.067 0.000 0.193 67 K C 1.102 177.680 176.600 -0.037 0.000 1.024 67 K CA 0.354 56.618 56.287 -0.038 0.000 1.077 67 K CB 0.670 33.154 32.500 -0.026 0.000 0.833 67 K HN 0.077 nan 8.250 nan 0.000 0.517 68 G N 1.665 110.417 108.800 -0.080 0.000 2.136 68 G HA2 -0.279 3.640 3.960 -0.067 0.000 0.242 68 G HA3 -0.279 3.640 3.960 -0.067 0.000 0.242 68 G C -0.545 174.315 174.900 -0.066 0.000 0.989 68 G CA -0.176 44.878 45.100 -0.077 0.000 0.682 68 G HN 0.376 nan 8.290 nan 0.000 0.522 69 E N -0.668 119.473 120.200 -0.098 0.000 2.229 69 E HA 0.453 4.763 4.350 -0.067 0.000 0.283 69 E C -0.074 176.465 176.600 -0.102 0.000 1.030 69 E CA -0.684 55.704 56.400 -0.020 0.000 0.836 69 E CB 0.716 30.411 29.700 -0.008 0.000 1.068 69 E HN 0.384 nan 8.360 nan 0.000 0.401 70 W N 2.555 123.852 121.300 -0.005 0.000 2.415 70 W HA 0.216 4.835 4.660 -0.069 0.000 0.355 70 W C 0.604 177.122 176.519 -0.001 0.000 1.161 70 W CA -0.256 57.089 57.345 0.000 0.000 1.315 70 W CB 0.754 30.212 29.460 -0.003 0.000 1.261 70 W HN 0.547 nan 8.180 nan 0.000 0.636 71 N N 0.028 118.894 118.700 0.277 0.000 3.091 71 N HA 0.762 5.462 4.740 -0.067 0.000 0.329 71 N C 0.362 175.972 175.510 0.167 0.000 1.430 71 N CA -0.027 53.120 53.050 0.163 0.000 0.755 71 N CB 0.184 38.725 38.487 0.091 0.000 1.626 71 N HN 0.757 nan 8.380 nan 0.000 0.614 72 G N -0.407 108.446 108.800 0.089 0.000 2.601 72 G HA2 -0.312 3.607 3.960 -0.067 0.000 0.261 72 G HA3 -0.312 3.607 3.960 -0.067 0.000 0.261 72 G C 0.705 175.616 174.900 0.018 0.000 1.289 72 G CA 0.599 45.729 45.100 0.050 0.000 0.920 72 G HN 0.682 nan 8.290 nan 0.000 0.571 73 M N -0.519 119.069 119.600 -0.019 0.000 2.159 73 M HA -0.109 4.330 4.480 -0.067 0.000 0.263 73 M C 2.785 179.051 176.300 -0.058 0.000 1.063 73 M CA 2.007 57.274 55.300 -0.056 0.000 1.110 73 M CB -0.554 31.995 32.600 -0.085 0.000 1.374 73 M HN 0.387 nan 8.290 nan 0.000 0.411 74 V N 0.716 120.614 119.914 -0.027 0.000 2.287 74 V HA -0.316 3.764 4.120 -0.067 0.000 0.248 74 V C 2.341 178.357 176.094 -0.130 0.000 1.053 74 V CA 2.131 64.350 62.300 -0.135 0.000 1.027 74 V CB -0.844 30.872 31.823 -0.178 0.000 0.646 74 V HN 0.498 nan 8.190 nan 0.000 0.447 75 K N -0.182 120.223 120.400 0.008 0.000 2.103 75 K HA -0.226 4.053 4.320 -0.067 0.000 0.207 75 K C 2.148 178.734 176.600 -0.023 0.000 1.048 75 K CA 1.599 57.902 56.287 0.027 0.000 0.930 75 K CB -0.110 32.449 32.500 0.098 0.000 0.716 75 K HN 0.414 nan 8.250 nan 0.000 0.444 76 E N 0.940 121.121 120.200 -0.031 0.000 2.077 76 E HA -0.190 4.119 4.350 -0.067 0.000 0.193 76 E C 2.128 178.701 176.600 -0.044 0.000 0.989 76 E CA 1.063 57.441 56.400 -0.037 0.000 0.800 76 E CB -0.211 29.460 29.700 -0.048 0.000 0.746 76 E HN 0.398 nan 8.360 nan 0.000 0.452 77 L N 0.328 121.504 121.223 -0.080 0.000 2.027 77 L HA -0.139 4.161 4.340 -0.067 0.000 0.206 77 L C 2.604 179.459 176.870 -0.025 0.000 1.074 77 L CA 0.878 55.670 54.840 -0.080 0.000 0.745 77 L CB -0.435 41.524 42.059 -0.166 0.000 0.898 77 L HN 0.069 nan 8.230 nan 0.000 0.433 78 I N 0.047 120.557 120.570 -0.100 0.000 2.208 78 I HA -0.303 3.827 4.170 -0.067 0.000 0.245 78 I C 1.559 177.583 176.117 -0.154 0.000 1.097 78 I CA 1.267 62.494 61.300 -0.122 0.000 1.363 78 I CB -0.337 37.566 38.000 -0.161 0.000 1.051 78 I HN 0.263 nan 8.210 nan 0.000 0.413 79 D N -0.638 119.700 120.400 -0.102 0.000 2.349 79 D HA -0.066 4.533 4.640 -0.067 0.000 0.224 79 D C 0.300 176.559 176.300 -0.069 0.000 1.029 79 D CA 0.483 54.408 54.000 -0.124 0.000 0.879 79 D CB -0.186 40.583 40.800 -0.052 0.000 0.906 79 D HN 0.269 nan 8.370 nan 0.000 0.528 80 H N -1.046 117.990 119.070 -0.057 0.000 2.820 80 H HA -0.166 4.350 4.556 -0.068 0.000 0.295 80 H C 0.913 176.212 175.328 -0.049 0.000 1.187 80 H CA 0.490 56.505 56.048 -0.055 0.000 1.144 80 H CB -2.012 27.725 29.762 -0.041 0.000 1.354 80 H HN 0.315 nan 8.280 nan 0.000 0.395 81 R N -0.558 119.975 120.500 0.055 0.000 2.334 81 R HA 0.548 4.847 4.340 -0.067 0.000 0.216 81 R C 0.603 176.894 176.300 -0.017 0.000 0.905 81 R CA 0.758 56.866 56.100 0.013 0.000 1.064 81 R CB 0.942 31.242 30.300 0.001 0.000 1.046 81 R HN 0.292 nan 8.270 nan 0.000 0.508 82 A N -0.109 122.692 122.820 -0.032 0.000 2.515 82 A HA 0.303 4.583 4.320 -0.067 0.000 0.298 82 A C -0.653 176.868 177.584 -0.104 0.000 1.059 82 A CA -0.820 51.173 52.037 -0.074 0.000 0.698 82 A CB 1.576 20.524 19.000 -0.087 0.000 1.289 82 A HN -0.025 nan 8.150 nan 0.000 0.404 83 D N 0.320 120.626 120.400 -0.156 0.000 2.262 83 D HA 0.169 4.768 4.640 -0.067 0.000 0.212 83 D C 0.137 176.292 176.300 -0.242 0.000 0.964 83 D CA 1.233 55.104 54.000 -0.216 0.000 0.875 83 D CB 0.332 40.946 40.800 -0.311 0.000 0.996 83 D HN 0.457 nan 8.370 nan 0.000 0.497 84 L N 0.030 121.106 121.223 -0.244 0.000 2.393 84 L HA 0.602 4.902 4.340 -0.067 0.000 0.260 84 L C -0.917 175.849 176.870 -0.173 0.000 1.002 84 L CA -1.090 53.614 54.840 -0.226 0.000 0.818 84 L CB 2.471 44.357 42.059 -0.288 0.000 1.369 84 L HN -0.248 nan 8.230 nan 0.000 0.412 85 A N 2.121 124.852 122.820 -0.147 0.000 2.273 85 A HA 0.736 5.016 4.320 -0.067 0.000 0.315 85 A C -0.830 176.720 177.584 -0.057 0.000 1.256 85 A CA -0.448 51.521 52.037 -0.113 0.000 0.851 85 A CB 1.076 20.009 19.000 -0.112 0.000 1.172 85 A HN 0.369 nan 8.150 nan 0.000 0.508 86 V N 2.266 122.133 119.914 -0.078 0.000 2.304 86 V HA 0.761 4.840 4.120 -0.067 0.000 0.278 86 V C 0.287 176.350 176.094 -0.052 0.000 1.018 86 V CA 0.434 62.703 62.300 -0.052 0.000 0.814 86 V CB 0.405 32.149 31.823 -0.131 0.000 1.021 86 V HN 1.396 nan 8.190 nan 0.000 0.440 87 A N 6.475 129.317 122.820 0.036 0.000 2.564 87 A HA 0.863 5.143 4.320 -0.067 0.000 0.291 87 A C -3.062 174.463 177.584 -0.098 0.000 1.102 87 A CA -1.113 50.896 52.037 -0.045 0.000 0.660 87 A CB 1.695 20.639 19.000 -0.094 0.000 1.283 87 A HN 0.426 nan 8.150 nan 0.000 0.430 88 P HA 0.302 nan 4.420 nan 0.000 0.241 88 P C -0.944 175.796 177.300 -0.933 0.000 1.760 88 P CA 0.309 62.578 63.100 -1.385 0.000 1.081 88 P CB -0.349 30.326 31.700 -1.709 0.000 1.975 89 L N 2.666 123.642 121.223 -0.413 0.000 2.298 89 L HA 0.397 4.697 4.340 -0.067 0.000 0.284 89 L C -0.061 176.880 176.870 0.118 0.000 1.013 89 L CA -0.118 54.737 54.840 0.025 0.000 0.824 89 L CB 1.391 43.584 42.059 0.223 0.000 1.221 89 L HN -0.048 nan 8.230 nan 0.000 0.418 90 T N 6.217 120.830 114.554 0.097 0.000 2.870 90 T HA 0.362 4.672 4.350 -0.067 0.000 0.300 90 T C 0.510 175.045 174.700 -0.275 0.000 0.989 90 T CA 0.069 62.180 62.100 0.018 0.000 1.139 90 T CB 0.067 68.933 68.868 -0.002 0.000 0.920 90 T HN 0.419 nan 8.240 nan 0.000 0.537 91 I N 4.545 124.783 120.570 -0.554 0.000 2.494 91 I HA 0.200 4.330 4.170 -0.067 0.000 0.289 91 I C 1.096 176.926 176.117 -0.479 0.000 1.106 91 I CA -0.089 60.584 61.300 -1.045 0.000 1.369 91 I CB -0.090 37.431 38.000 -0.798 0.000 1.410 91 I HN 0.692 nan 8.210 nan 0.000 0.523 92 T N 1.755 116.108 114.554 -0.335 0.000 2.906 92 T HA 0.251 4.561 4.350 -0.067 0.000 0.295 92 T C 0.624 175.362 174.700 0.064 0.000 1.061 92 T CA -0.700 61.370 62.100 -0.051 0.000 1.000 92 T CB 1.458 70.355 68.868 0.049 0.000 1.103 92 T HN 0.491 nan 8.240 nan 0.000 0.486 93 Y N 2.393 122.694 120.300 0.003 0.000 2.081 93 Y HA -0.154 4.354 4.550 -0.069 0.000 0.280 93 Y C 2.386 178.343 175.900 0.096 0.000 1.163 93 Y CA 2.385 60.508 58.100 0.038 0.000 1.135 93 Y CB -0.677 37.799 38.460 0.027 0.000 0.970 93 Y HN 0.498 nan 8.280 nan 0.000 0.498 94 V N 0.867 120.863 119.914 0.136 0.000 2.407 94 V HA -0.280 3.799 4.120 -0.067 0.000 0.248 94 V C 2.356 178.558 176.094 0.179 0.000 1.055 94 V CA 2.388 64.767 62.300 0.131 0.000 1.049 94 V CB -0.419 31.581 31.823 0.295 0.000 0.662 94 V HN 0.490 nan 8.190 nan 0.000 0.455 95 R N -0.420 120.197 120.500 0.195 0.000 2.115 95 R HA -0.062 4.237 4.340 -0.067 0.000 0.230 95 R C 2.195 178.526 176.300 0.051 0.000 1.111 95 R CA 1.372 57.522 56.100 0.084 0.000 0.976 95 R CB -0.251 30.224 30.300 0.293 0.000 0.870 95 R HN 0.547 nan 8.270 nan 0.000 0.445 96 E N 0.850 121.117 120.200 0.112 0.000 2.338 96 E HA -0.162 4.148 4.350 -0.067 0.000 0.197 96 E C 1.428 177.991 176.600 -0.060 0.000 1.007 96 E CA 0.842 57.286 56.400 0.073 0.000 0.849 96 E CB 0.102 29.844 29.700 0.070 0.000 0.774 96 E HN 0.351 nan 8.360 nan 0.000 0.506 97 K N 0.392 120.720 120.400 -0.121 0.000 2.283 97 K HA -0.088 4.191 4.320 -0.067 0.000 0.202 97 K C 2.054 178.595 176.600 -0.098 0.000 1.048 97 K CA 1.339 57.557 56.287 -0.115 0.000 0.948 97 K CB 0.237 32.684 32.500 -0.089 0.000 0.742 97 K HN 0.102 nan 8.250 nan 0.000 0.458 98 V N -2.329 117.481 119.914 -0.173 0.000 3.497 98 V HA 0.293 4.373 4.120 -0.067 0.000 0.272 98 V C 0.415 176.339 176.094 -0.284 0.000 1.474 98 V CA -0.517 61.629 62.300 -0.256 0.000 1.025 98 V CB -0.239 31.303 31.823 -0.467 0.000 0.820 98 V HN 0.160 nan 8.190 nan 0.000 0.437 99 I N -2.659 117.742 120.570 -0.281 0.000 3.191 99 I HA 0.794 4.923 4.170 -0.067 0.000 0.313 99 I C -1.497 174.477 176.117 -0.238 0.000 1.193 99 I CA -0.779 60.340 61.300 -0.301 0.000 0.968 99 I CB 2.183 39.905 38.000 -0.463 0.000 1.262 99 I HN -0.187 nan 8.210 nan 0.000 0.456 100 D N 1.379 121.629 120.400 -0.249 0.000 2.326 100 D HA 0.640 5.240 4.640 -0.067 0.000 0.251 100 D C -1.373 174.768 176.300 -0.265 0.000 1.023 100 D CA 0.171 54.092 54.000 -0.132 0.000 0.966 100 D CB 1.898 42.660 40.800 -0.064 0.000 1.156 100 D HN 0.376 nan 8.370 nan 0.000 0.494 101 F N -0.011 119.931 119.950 -0.013 0.000 2.578 101 F HA 0.225 4.716 4.527 -0.060 0.000 0.311 101 F C 0.761 176.578 175.800 0.028 0.000 1.094 101 F CA -0.924 57.082 58.000 0.009 0.000 0.923 101 F CB 1.646 40.650 39.000 0.006 0.000 1.230 101 F HN 0.162 nan 8.300 nan 0.000 0.450 102 S N 2.056 117.906 115.700 0.251 0.000 2.587 102 S HA 0.266 4.695 4.470 -0.067 0.000 0.260 102 S C -0.055 174.655 174.600 0.183 0.000 1.353 102 S CA -0.851 57.466 58.200 0.195 0.000 0.995 102 S CB 0.476 63.799 63.200 0.205 0.000 0.912 102 S HN 0.584 nan 8.310 nan 0.000 0.568 103 K N 1.546 122.023 120.400 0.128 0.000 2.336 103 K HA 0.189 4.469 4.320 -0.067 0.000 0.262 103 K C -2.307 174.346 176.600 0.088 0.000 0.992 103 K CA -1.174 55.163 56.287 0.083 0.000 0.927 103 K CB -0.311 32.229 32.500 0.066 0.000 0.956 103 K HN 0.537 nan 8.250 nan 0.000 0.495 104 P HA -0.008 nan 4.420 nan 0.000 0.275 104 P C -0.187 177.120 177.300 0.012 0.000 1.227 104 P CA -0.047 63.004 63.100 -0.082 0.000 0.781 104 P CB 0.244 31.841 31.700 -0.170 0.000 0.906 105 F N 0.541 120.569 119.950 0.130 0.000 2.754 105 F HA 0.496 4.987 4.527 -0.060 0.000 0.297 105 F C 0.462 176.353 175.800 0.151 0.000 1.122 105 F CA -0.336 57.760 58.000 0.161 0.000 1.400 105 F CB -0.077 39.060 39.000 0.228 0.000 1.117 105 F HN 0.079 nan 8.300 nan 0.000 0.587 106 M N 0.828 120.305 119.600 -0.206 0.000 2.378 106 M HA 0.529 4.968 4.480 -0.067 0.000 0.289 106 M C -1.538 174.562 176.300 -0.335 0.000 1.136 106 M CA -0.194 54.999 55.300 -0.179 0.000 0.917 106 M CB 2.245 34.775 32.600 -0.117 0.000 1.669 106 M HN -0.033 nan 8.290 nan 0.000 0.461 107 T N 5.894 120.288 114.554 -0.265 0.000 2.824 107 T HA 0.851 5.161 4.350 -0.067 0.000 0.282 107 T C -1.160 173.367 174.700 -0.289 0.000 0.993 107 T CA -0.669 61.262 62.100 -0.282 0.000 0.967 107 T CB 0.800 69.559 68.868 -0.181 0.000 0.960 107 T HN 0.721 nan 8.240 nan 0.000 0.441 108 L N 0.128 121.150 121.223 -0.336 0.000 2.415 108 L HA 1.082 5.382 4.340 -0.067 0.000 0.256 108 L C -0.404 176.315 176.870 -0.251 0.000 1.010 108 L CA -1.084 53.581 54.840 -0.292 0.000 0.826 108 L CB 2.110 43.945 42.059 -0.374 0.000 1.405 108 L HN 0.757 nan 8.230 nan 0.000 0.410 109 G N 0.735 109.413 108.800 -0.203 0.000 2.718 109 G HA2 0.618 4.537 3.960 -0.067 0.000 0.295 109 G HA3 0.618 4.537 3.960 -0.067 0.000 0.295 109 G C -1.051 173.728 174.900 -0.202 0.000 1.421 109 G CA -0.979 43.988 45.100 -0.222 0.000 0.902 109 G HN 0.697 nan 8.290 nan 0.000 0.501 110 I N 1.421 121.822 120.570 -0.281 0.000 2.775 110 I HA 0.236 4.365 4.170 -0.067 0.000 0.290 110 I C 0.940 176.963 176.117 -0.156 0.000 1.203 110 I CA 0.925 62.087 61.300 -0.230 0.000 1.433 110 I CB 1.074 38.842 38.000 -0.387 0.000 1.354 110 I HN 0.421 nan 8.210 nan 0.000 0.579 111 S N 5.736 121.398 115.700 -0.062 0.000 2.903 111 S HA 0.705 5.135 4.470 -0.067 0.000 0.314 111 S C -0.850 173.757 174.600 0.011 0.000 1.177 111 S CA -0.699 57.485 58.200 -0.027 0.000 0.859 111 S CB 1.136 64.327 63.200 -0.016 0.000 1.265 111 S HN 0.377 nan 8.310 nan 0.000 0.584 112 I N 2.238 122.817 120.570 0.015 0.000 2.406 112 I HA 0.478 4.608 4.170 -0.067 0.000 0.290 112 I C -1.091 175.061 176.117 0.059 0.000 0.999 112 I CA -0.664 60.646 61.300 0.016 0.000 1.124 112 I CB 1.765 39.746 38.000 -0.032 0.000 1.289 112 I HN 0.384 nan 8.210 nan 0.000 0.441 113 L N 8.091 129.364 121.223 0.083 0.000 2.272 113 L HA 0.565 4.864 4.340 -0.067 0.000 0.289 113 L C -1.344 175.653 176.870 0.211 0.000 1.032 113 L CA 0.106 55.024 54.840 0.131 0.000 0.810 113 L CB 0.681 42.819 42.059 0.132 0.000 1.205 113 L HN 0.510 nan 8.230 nan 0.000 0.422 114 Y N 3.468 123.785 120.300 0.029 0.000 2.744 114 Y HA 0.607 5.115 4.550 -0.070 0.000 0.330 114 Y C -0.534 175.387 175.900 0.036 0.000 1.263 114 Y CA -1.288 56.828 58.100 0.027 0.000 1.065 114 Y CB 1.171 39.632 38.460 0.001 0.000 1.306 114 Y HN 0.566 nan 8.280 nan 0.000 0.459 115 R N 1.796 121.930 120.500 -0.610 0.000 2.615 115 R HA 0.350 4.650 4.340 -0.067 0.000 0.270 115 R C -0.741 175.411 176.300 -0.247 0.000 1.081 115 R CA -0.354 55.498 56.100 -0.413 0.000 1.154 115 R CB 0.396 30.395 30.300 -0.501 0.000 1.063 115 R HN 0.498 nan 8.270 nan 0.000 0.519 116 K N 0.219 120.544 120.400 -0.126 0.000 2.237 116 K HA 0.307 4.586 4.320 -0.067 0.000 0.270 116 K C 0.548 177.113 176.600 -0.059 0.000 1.015 116 K CA 0.693 56.946 56.287 -0.058 0.000 0.949 116 K CB 0.936 33.417 32.500 -0.031 0.000 0.976 116 K HN 0.793 nan 8.250 nan 0.000 0.472 117 G N 1.064 109.853 108.800 -0.019 0.000 2.141 117 G HA2 -0.246 3.673 3.960 -0.067 0.000 0.231 117 G HA3 -0.246 3.673 3.960 -0.067 0.000 0.231 117 G C 0.116 175.022 174.900 0.009 0.000 0.984 117 G CA 0.348 45.443 45.100 -0.007 0.000 0.660 117 G HN 0.691 nan 8.290 nan 0.000 0.525 118 T N -1.741 112.833 114.554 0.034 0.000 2.929 118 T HA 0.714 5.023 4.350 -0.067 0.000 0.284 118 T C -0.580 174.173 174.700 0.087 0.000 1.014 118 T CA -0.902 61.249 62.100 0.085 0.000 1.051 118 T CB 2.371 71.358 68.868 0.199 0.000 1.028 118 T HN -0.019 nan 8.240 nan 0.000 0.485 119 P HA 0.093 nan 4.420 nan 0.000 0.234 119 P C 0.275 177.602 177.300 0.044 0.000 1.167 119 P CA 0.099 63.228 63.100 0.048 0.000 0.763 119 P CB -0.021 31.699 31.700 0.034 0.000 0.835 120 I N 1.499 122.111 120.570 0.071 0.000 2.598 120 I HA -0.020 4.109 4.170 -0.067 0.000 0.284 120 I C 1.052 177.186 176.117 0.029 0.000 1.140 120 I CA 0.841 62.156 61.300 0.024 0.000 1.420 120 I CB 0.282 38.271 38.000 -0.018 0.000 1.387 120 I HN -0.075 nan 8.210 nan 0.000 0.553 121 D N 2.814 123.211 120.400 -0.006 0.000 2.510 121 D HA 0.081 4.681 4.640 -0.067 0.000 0.234 121 D C 0.098 176.391 176.300 -0.011 0.000 1.178 121 D CA 0.263 54.265 54.000 0.003 0.000 0.816 121 D CB 0.817 41.619 40.800 0.004 0.000 1.143 121 D HN 0.641 nan 8.370 nan 0.000 0.526 122 S N -1.683 113.995 115.700 -0.037 0.000 2.643 122 S HA 0.639 5.069 4.470 -0.067 0.000 0.270 122 S C 0.878 175.436 174.600 -0.069 0.000 1.166 122 S CA -0.223 57.957 58.200 -0.033 0.000 0.815 122 S CB 0.871 64.061 63.200 -0.017 0.000 1.139 122 S HN -0.074 nan 8.310 nan 0.000 0.472 123 A N 0.506 123.312 122.820 -0.023 0.000 1.969 123 A HA 0.030 4.310 4.320 -0.067 0.000 0.218 123 A C 1.452 178.994 177.584 -0.071 0.000 1.169 123 A CA 1.973 53.995 52.037 -0.027 0.000 0.635 123 A CB -1.331 17.783 19.000 0.189 0.000 0.810 123 A HN 0.822 nan 8.150 nan 0.000 0.445 124 D N 0.262 120.636 120.400 -0.042 0.000 2.144 124 D HA -0.111 4.488 4.640 -0.067 0.000 0.199 124 D C 1.243 177.485 176.300 -0.097 0.000 0.984 124 D CA 1.303 55.264 54.000 -0.065 0.000 0.834 124 D CB -0.161 40.609 40.800 -0.050 0.000 0.955 124 D HN 0.368 nan 8.370 nan 0.000 0.465 125 D N -0.360 119.976 120.400 -0.107 0.000 2.144 125 D HA -0.067 4.532 4.640 -0.067 0.000 0.200 125 D C 2.175 178.365 176.300 -0.184 0.000 0.978 125 D CA 0.472 54.400 54.000 -0.119 0.000 0.833 125 D CB -0.116 40.624 40.800 -0.100 0.000 0.961 125 D HN 0.255 nan 8.370 nan 0.000 0.470 126 L N 0.503 121.551 121.223 -0.291 0.000 2.072 126 L HA -0.039 4.260 4.340 -0.067 0.000 0.205 126 L C 2.532 179.134 176.870 -0.446 0.000 1.079 126 L CA 0.862 55.418 54.840 -0.474 0.000 0.752 126 L CB -0.396 41.166 42.059 -0.828 0.000 0.906 126 L HN -0.045 nan 8.230 nan 0.000 0.436 127 A N 1.272 123.881 122.820 -0.351 0.000 1.940 127 A HA -0.231 4.049 4.320 -0.067 0.000 0.219 127 A C 2.080 179.619 177.584 -0.076 0.000 1.176 127 A CA 2.032 53.974 52.037 -0.158 0.000 0.631 127 A CB -0.486 18.477 19.000 -0.062 0.000 0.814 127 A HN 0.550 nan 8.150 nan 0.000 0.446 128 K N -0.418 119.929 120.400 -0.087 0.000 2.469 128 K HA 0.138 4.418 4.320 -0.067 0.000 0.201 128 K C -0.069 176.499 176.600 -0.054 0.000 1.028 128 K CA 0.158 56.413 56.287 -0.053 0.000 1.170 128 K CB -0.077 32.397 32.500 -0.044 0.000 0.874 128 K HN 0.641 nan 8.250 nan 0.000 0.507 129 Q N -1.559 118.191 119.800 -0.083 0.000 2.553 129 Q HA 0.393 4.693 4.340 -0.067 0.000 0.293 129 Q C -0.228 175.693 176.000 -0.132 0.000 1.038 129 Q CA -0.967 54.792 55.803 -0.074 0.000 0.777 129 Q CB 1.634 30.336 28.738 -0.060 0.000 1.487 129 Q HN -0.089 nan 8.270 nan 0.000 0.426 130 T N -1.117 113.395 114.554 -0.071 0.000 2.986 130 T HA 0.178 4.488 4.350 -0.067 0.000 0.264 130 T C 0.806 175.544 174.700 0.063 0.000 0.964 130 T CA -0.207 61.871 62.100 -0.037 0.000 0.895 130 T CB 0.212 69.157 68.868 0.128 0.000 1.163 130 T HN 0.427 nan 8.240 nan 0.000 0.517 131 K N 1.633 122.058 120.400 0.042 0.000 2.009 131 K HA 0.076 4.355 4.320 -0.067 0.000 0.210 131 K C 0.810 177.466 176.600 0.092 0.000 1.049 131 K CA 0.951 57.279 56.287 0.068 0.000 0.929 131 K CB -0.336 32.195 32.500 0.051 0.000 0.714 131 K HN 0.384 nan 8.250 nan 0.000 0.440 132 I N 2.440 123.047 120.570 0.063 0.000 2.363 132 I HA 0.045 4.174 4.170 -0.067 0.000 0.292 132 I C 0.637 176.817 176.117 0.104 0.000 1.075 132 I CA -0.178 61.172 61.300 0.084 0.000 1.333 132 I CB 0.625 38.624 38.000 -0.003 0.000 1.415 132 I HN 0.100 nan 8.210 nan 0.000 0.502 133 E N 6.723 127.043 120.200 0.201 0.000 2.343 133 E HA 0.298 4.607 4.350 -0.067 0.000 0.269 133 E C -1.469 175.221 176.600 0.150 0.000 1.047 133 E CA -0.389 56.181 56.400 0.283 0.000 0.874 133 E CB 1.016 30.938 29.700 0.371 0.000 1.033 133 E HN 0.496 nan 8.360 nan 0.000 0.409 134 Y N 0.101 120.457 120.300 0.093 0.000 2.588 134 Y HA 0.793 5.304 4.550 -0.064 0.000 0.343 134 Y C -0.184 175.694 175.900 -0.036 0.000 1.065 134 Y CA -0.661 57.265 58.100 -0.291 0.000 1.038 134 Y CB 1.539 39.815 38.460 -0.306 0.000 1.297 134 Y HN 0.570 nan 8.280 nan 0.000 0.467 135 G N -0.013 108.783 108.800 -0.007 0.000 2.490 135 G HA2 0.742 4.662 3.960 -0.067 0.000 0.308 135 G HA3 0.742 4.662 3.960 -0.067 0.000 0.308 135 G C -2.039 172.954 174.900 0.155 0.000 1.286 135 G CA -0.410 44.777 45.100 0.145 0.000 0.825 135 G HN 1.350 nan 8.290 nan 0.000 0.479 136 A N -1.352 121.584 122.820 0.193 0.000 2.564 136 A HA 0.811 5.091 4.320 -0.067 0.000 0.288 136 A C -0.574 177.121 177.584 0.186 0.000 1.164 136 A CA -0.474 51.675 52.037 0.186 0.000 0.712 136 A CB 1.187 20.295 19.000 0.180 0.000 1.303 136 A HN 1.570 nan 8.150 nan 0.000 0.418 137 V N 1.607 121.616 119.914 0.158 0.000 2.599 137 V HA 0.105 4.185 4.120 -0.067 0.000 0.300 137 V C 1.130 177.300 176.094 0.126 0.000 1.034 137 V CA 0.194 62.570 62.300 0.127 0.000 1.115 137 V CB 0.322 32.208 31.823 0.105 0.000 0.934 137 V HN 0.832 nan 8.190 nan 0.000 0.485 138 R N 4.260 124.826 120.500 0.110 0.000 2.484 138 R HA 0.021 4.321 4.340 -0.067 0.000 0.293 138 R C 0.381 176.740 176.300 0.097 0.000 1.023 138 R CA 0.278 56.445 56.100 0.112 0.000 1.037 138 R CB -0.120 30.231 30.300 0.085 0.000 0.951 138 R HN 0.905 nan 8.270 nan 0.000 0.418 139 D N 1.144 121.607 120.400 0.106 0.000 3.076 139 D HA -0.149 4.450 4.640 -0.067 0.000 0.218 139 D C 0.164 176.501 176.300 0.061 0.000 1.156 139 D CA 1.562 55.608 54.000 0.077 0.000 0.921 139 D CB -1.225 39.613 40.800 0.063 0.000 1.113 139 D HN 0.760 nan 8.370 nan 0.000 0.418 140 G N -0.334 108.509 108.800 0.071 0.000 2.535 140 G HA2 0.427 4.346 3.960 -0.067 0.000 0.303 140 G HA3 0.427 4.346 3.960 -0.067 0.000 0.303 140 G C 1.221 176.151 174.900 0.050 0.000 1.237 140 G CA 0.319 45.452 45.100 0.056 0.000 0.986 140 G HN 0.141 nan 8.290 nan 0.000 0.494 141 S N -1.066 114.652 115.700 0.031 0.000 2.382 141 S HA -0.159 4.270 4.470 -0.067 0.000 0.228 141 S C 2.102 176.742 174.600 0.067 0.000 1.027 141 S CA 2.105 60.321 58.200 0.026 0.000 0.991 141 S CB -0.693 62.502 63.200 -0.009 0.000 0.823 141 S HN 0.473 nan 8.310 nan 0.000 0.469 142 T N 2.259 116.867 114.554 0.090 0.000 2.777 142 T HA 0.050 4.360 4.350 -0.067 0.000 0.266 142 T C 1.755 176.649 174.700 0.323 0.000 1.040 142 T CA 1.437 63.639 62.100 0.172 0.000 1.141 142 T CB -0.394 68.568 68.868 0.157 0.000 0.868 142 T HN 0.376 nan 8.240 nan 0.000 0.444 143 M N 1.026 120.762 119.600 0.226 0.000 2.086 143 M HA -0.154 4.285 4.480 -0.067 0.000 0.261 143 M C 2.185 178.486 176.300 0.002 0.000 1.067 143 M CA 1.629 57.050 55.300 0.202 0.000 1.116 143 M CB -0.599 32.112 32.600 0.185 0.000 1.348 143 M HN 0.219 nan 8.290 nan 0.000 0.407 144 T N 0.667 115.215 114.554 -0.011 0.000 2.788 144 T HA -0.187 4.122 4.350 -0.067 0.000 0.268 144 T C 1.327 175.947 174.700 -0.134 0.000 1.044 144 T CA 1.658 63.691 62.100 -0.110 0.000 1.139 144 T CB -0.656 68.187 68.868 -0.043 0.000 0.867 144 T HN 0.505 nan 8.240 nan 0.000 0.454 145 F N 1.502 121.353 119.950 -0.165 0.000 2.043 145 F HA -0.155 4.342 4.527 -0.049 0.000 0.297 145 F C 1.768 177.373 175.800 -0.325 0.000 1.121 145 F CA 1.349 59.198 58.000 -0.251 0.000 1.199 145 F CB -0.690 38.124 39.000 -0.311 0.000 0.968 145 F HN 0.107 nan 8.300 nan 0.000 0.478 146 F N 0.711 120.519 119.950 -0.237 0.000 2.202 146 F HA -0.173 4.314 4.527 -0.067 0.000 0.301 146 F C 2.518 177.895 175.800 -0.706 0.000 1.082 146 F CA 1.667 59.477 58.000 -0.316 0.000 1.313 146 F CB -0.635 38.425 39.000 0.100 0.000 1.024 146 F HN -0.054 nan 8.300 nan 0.000 0.495 147 K N 0.908 120.734 120.400 -0.957 0.000 2.148 147 K HA -0.128 4.152 4.320 -0.067 0.000 0.204 147 K C 1.627 177.859 176.600 -0.614 0.000 1.050 147 K CA 1.287 56.757 56.287 -1.360 0.000 0.942 147 K CB -0.080 31.743 32.500 -1.129 0.000 0.724 147 K HN 0.256 nan 8.250 nan 0.000 0.446 148 K N 0.303 120.424 120.400 -0.466 0.000 2.379 148 K HA 0.060 4.339 4.320 -0.067 0.000 0.194 148 K C 0.658 177.062 176.600 -0.326 0.000 1.031 148 K CA -0.188 55.908 56.287 -0.318 0.000 1.037 148 K CB 0.470 32.818 32.500 -0.254 0.000 0.824 148 K HN -0.082 nan 8.250 nan 0.000 0.516 149 S N 1.088 116.512 115.700 -0.459 0.000 2.562 149 S HA 0.065 4.495 4.470 -0.067 0.000 0.281 149 S C 0.635 175.127 174.600 -0.181 0.000 1.333 149 S CA 0.043 57.986 58.200 -0.428 0.000 1.052 149 S CB 0.625 63.446 63.200 -0.632 0.000 0.884 149 S HN 0.137 nan 8.310 nan 0.000 0.506 150 K N 3.145 123.468 120.400 -0.130 0.000 2.358 150 K HA 0.280 4.560 4.320 -0.067 0.000 0.200 150 K C -0.184 176.390 176.600 -0.043 0.000 1.030 150 K CA -0.009 56.240 56.287 -0.063 0.000 1.097 150 K CB 0.203 32.667 32.500 -0.060 0.000 0.862 150 K HN 0.593 nan 8.250 nan 0.000 0.534 151 I N 2.305 122.847 120.570 -0.046 0.000 2.598 151 I HA -0.138 3.991 4.170 -0.067 0.000 0.284 151 I C 1.721 177.790 176.117 -0.081 0.000 1.140 151 I CA -0.084 61.172 61.300 -0.073 0.000 1.420 151 I CB 1.246 39.195 38.000 -0.085 0.000 1.387 151 I HN 0.168 nan 8.210 nan 0.000 0.553 152 S N 2.932 118.579 115.700 -0.088 0.000 2.359 152 S HA -0.264 4.166 4.470 -0.067 0.000 0.224 152 S C 1.982 176.556 174.600 -0.043 0.000 1.035 152 S CA 1.836 60.009 58.200 -0.045 0.000 1.018 152 S CB -0.552 62.621 63.200 -0.044 0.000 0.876 152 S HN 0.814 nan 8.310 nan 0.000 0.448 153 T N 0.044 114.502 114.554 -0.161 0.000 2.915 153 T HA -0.032 4.277 4.350 -0.067 0.000 0.269 153 T C 1.367 176.086 174.700 0.033 0.000 1.071 153 T CA 1.105 63.118 62.100 -0.145 0.000 1.132 153 T CB -0.573 68.127 68.868 -0.279 0.000 0.878 153 T HN 0.708 nan 8.240 nan 0.000 0.479 154 Y N 0.416 120.817 120.300 0.168 0.000 2.490 154 Y HA 0.261 4.770 4.550 -0.069 0.000 0.285 154 Y C 2.608 178.719 175.900 0.351 0.000 1.117 154 Y CA 0.118 58.407 58.100 0.314 0.000 1.262 154 Y CB 0.129 38.639 38.460 0.084 0.000 1.043 154 Y HN 0.299 nan 8.280 nan 0.000 0.553 155 E N 0.986 121.376 120.200 0.316 0.000 2.072 155 E HA -0.200 4.109 4.350 -0.067 0.000 0.191 155 E C 1.945 178.730 176.600 0.308 0.000 0.985 155 E CA 0.908 57.485 56.400 0.295 0.000 0.801 155 E CB 0.001 29.798 29.700 0.162 0.000 0.750 155 E HN 0.319 nan 8.360 nan 0.000 0.452 156 K N 0.519 121.063 120.400 0.239 0.000 2.097 156 K HA -0.085 4.195 4.320 -0.067 0.000 0.205 156 K C 2.100 178.879 176.600 0.299 0.000 1.050 156 K CA 0.960 57.373 56.287 0.209 0.000 0.938 156 K CB 0.081 32.662 32.500 0.136 0.000 0.718 156 K HN 0.051 nan 8.250 nan 0.000 0.442 157 M N -0.514 119.324 119.600 0.397 0.000 2.175 157 M HA -0.183 4.256 4.480 -0.067 0.000 0.264 157 M C 2.005 178.593 176.300 0.480 0.000 1.063 157 M CA 1.409 57.012 55.300 0.505 0.000 1.119 157 M CB -0.352 32.545 32.600 0.495 0.000 1.377 157 M HN 0.419 nan 8.290 nan 0.000 0.415 158 W N 1.054 122.535 121.300 0.302 0.000 2.388 158 W HA -0.175 4.445 4.660 -0.067 0.000 0.294 158 W C 2.162 178.764 176.519 0.139 0.000 1.212 158 W CA 1.359 58.829 57.345 0.209 0.000 1.271 158 W CB -0.075 29.529 29.460 0.241 0.000 1.126 158 W HN 0.218 nan 8.180 nan 0.000 0.535 159 A N 0.621 123.463 122.820 0.037 0.000 1.883 159 A HA -0.290 3.989 4.320 -0.067 0.000 0.217 159 A C 1.838 179.335 177.584 -0.146 0.000 1.186 159 A CA 1.831 53.799 52.037 -0.114 0.000 0.624 159 A CB -1.616 17.408 19.000 0.041 0.000 0.822 159 A HN 0.464 nan 8.150 nan 0.000 0.444 160 F N -0.009 119.849 119.950 -0.153 0.000 2.146 160 F HA -0.128 4.358 4.527 -0.067 0.000 0.298 160 F C 2.308 177.906 175.800 -0.337 0.000 1.096 160 F CA 2.010 59.874 58.000 -0.227 0.000 1.275 160 F CB -0.223 38.639 39.000 -0.231 0.000 1.008 160 F HN 0.149 nan 8.300 nan 0.000 0.480 161 M N -0.232 119.218 119.600 -0.250 0.000 2.132 161 M HA -0.171 4.268 4.480 -0.067 0.000 0.263 161 M C 2.412 178.396 176.300 -0.527 0.000 1.065 161 M CA 1.873 56.973 55.300 -0.333 0.000 1.122 161 M CB -0.508 32.045 32.600 -0.078 0.000 1.365 161 M HN 0.332 nan 8.290 nan 0.000 0.411 162 S N -0.254 114.951 115.700 -0.825 0.000 2.387 162 S HA -0.086 4.343 4.470 -0.067 0.000 0.226 162 S C 1.964 176.277 174.600 -0.478 0.000 1.026 162 S CA 1.166 58.864 58.200 -0.836 0.000 0.972 162 S CB -0.708 61.760 63.200 -1.220 0.000 0.814 162 S HN 0.540 nan 8.310 nan 0.000 0.477 163 S N 1.354 116.791 115.700 -0.438 0.000 2.406 163 S HA 0.121 4.551 4.470 -0.067 0.000 0.228 163 S C 1.619 176.016 174.600 -0.338 0.000 1.020 163 S CA 0.475 58.480 58.200 -0.326 0.000 0.965 163 S CB -0.399 62.635 63.200 -0.277 0.000 0.798 163 S HN 0.394 nan 8.310 nan 0.000 0.488 164 R N 1.513 121.735 120.500 -0.463 0.000 2.893 164 R HA 0.339 4.639 4.340 -0.067 0.000 0.317 164 R C 1.812 177.929 176.300 -0.304 0.000 1.239 164 R CA -0.230 55.611 56.100 -0.431 0.000 1.128 164 R CB -0.712 29.171 30.300 -0.695 0.000 1.377 164 R HN 0.420 nan 8.270 nan 0.000 0.583 165 Q N 0.410 120.059 119.800 -0.252 0.000 2.062 165 Q HA -0.298 4.002 4.340 -0.067 0.000 0.209 165 Q C 0.752 176.684 176.000 -0.113 0.000 0.996 165 Q CA 2.226 57.923 55.803 -0.176 0.000 0.859 165 Q CB 0.258 28.909 28.738 -0.145 0.000 0.920 165 Q HN 0.444 nan 8.270 nan 0.000 0.415 166 Q N -0.215 119.521 119.800 -0.106 0.000 2.096 166 Q HA -0.126 4.174 4.340 -0.067 0.000 0.204 166 Q C 2.125 178.080 176.000 -0.075 0.000 0.982 166 Q CA 2.347 58.105 55.803 -0.076 0.000 0.850 166 Q CB -0.208 28.486 28.738 -0.074 0.000 0.901 166 Q HN 0.567 nan 8.270 nan 0.000 0.422 167 S N -1.161 114.481 115.700 -0.096 0.000 2.510 167 S HA 0.281 4.711 4.470 -0.067 0.000 0.230 167 S C 2.106 176.664 174.600 -0.070 0.000 1.066 167 S CA 0.161 58.308 58.200 -0.089 0.000 0.941 167 S CB -0.385 62.763 63.200 -0.087 0.000 0.829 167 S HN 0.288 nan 8.310 nan 0.000 0.530 168 A N 1.920 124.698 122.820 -0.069 0.000 1.933 168 A HA 0.275 4.555 4.320 -0.067 0.000 0.218 168 A C 1.073 178.733 177.584 0.126 0.000 1.175 168 A CA 0.726 52.789 52.037 0.043 0.000 0.628 168 A CB -0.777 18.136 19.000 -0.145 0.000 0.814 168 A HN 0.563 nan 8.150 nan 0.000 0.444 169 L N 0.967 122.214 121.223 0.040 0.000 2.292 169 L HA 0.451 4.750 4.340 -0.067 0.000 0.284 169 L C 0.033 176.931 176.870 0.046 0.000 1.065 169 L CA -0.914 53.975 54.840 0.082 0.000 0.806 169 L CB 1.520 43.625 42.059 0.077 0.000 1.175 169 L HN 0.246 nan 8.230 nan 0.000 0.431 170 V N 0.376 120.332 119.914 0.070 0.000 3.096 170 V HA 0.398 4.478 4.120 -0.067 0.000 0.319 170 V C 0.842 176.962 176.094 0.043 0.000 1.082 170 V CA -0.741 61.575 62.300 0.027 0.000 1.022 170 V CB 1.811 33.645 31.823 0.020 0.000 1.103 170 V HN 0.781 nan 8.190 nan 0.000 0.455 171 K N 1.314 121.730 120.400 0.027 0.000 2.062 171 K HA 0.010 4.290 4.320 -0.067 0.000 0.205 171 K C 0.470 177.099 176.600 0.048 0.000 1.051 171 K CA 1.648 57.956 56.287 0.034 0.000 0.941 171 K CB 0.051 32.564 32.500 0.022 0.000 0.719 171 K HN 1.062 nan 8.250 nan 0.000 0.440 172 N N -3.173 115.557 118.700 0.050 0.000 2.934 172 N HA 0.135 4.834 4.740 -0.067 0.000 0.253 172 N C -0.106 175.448 175.510 0.072 0.000 1.466 172 N CA -0.637 52.450 53.050 0.061 0.000 0.858 172 N CB 1.154 39.673 38.487 0.054 0.000 1.459 172 N HN -0.297 nan 8.380 nan 0.000 0.532 173 S N -0.595 115.152 115.700 0.080 0.000 2.370 173 S HA -0.141 4.289 4.470 -0.067 0.000 0.226 173 S C 0.649 175.302 174.600 0.089 0.000 1.033 173 S CA 1.438 59.694 58.200 0.094 0.000 1.011 173 S CB -0.551 62.705 63.200 0.094 0.000 0.852 173 S HN 0.613 nan 8.310 nan 0.000 0.457 174 D N 0.997 121.441 120.400 0.073 0.000 2.123 174 D HA -0.124 4.476 4.640 -0.067 0.000 0.196 174 D C 1.955 178.286 176.300 0.053 0.000 0.992 174 D CA 1.041 55.080 54.000 0.064 0.000 0.833 174 D CB -0.362 40.471 40.800 0.055 0.000 0.954 174 D HN 0.558 nan 8.370 nan 0.000 0.455 175 E N 0.140 120.365 120.200 0.042 0.000 2.077 175 E HA -0.119 4.191 4.350 -0.067 0.000 0.193 175 E C 2.160 178.767 176.600 0.012 0.000 0.989 175 E CA 1.295 57.706 56.400 0.017 0.000 0.800 175 E CB -0.273 29.431 29.700 0.006 0.000 0.746 175 E HN 0.254 nan 8.360 nan 0.000 0.452 176 G N 1.065 109.897 108.800 0.054 0.000 2.418 176 G HA2 -0.236 3.683 3.960 -0.067 0.000 0.217 176 G HA3 -0.236 3.683 3.960 -0.067 0.000 0.217 176 G C 1.571 176.564 174.900 0.155 0.000 1.158 176 G CA 0.955 46.122 45.100 0.112 0.000 0.771 176 G HN 0.259 nan 8.290 nan 0.000 0.545 177 I N 0.131 120.778 120.570 0.128 0.000 2.226 177 I HA -0.197 3.933 4.170 -0.067 0.000 0.245 177 I C 2.805 178.979 176.117 0.094 0.000 1.100 177 I CA 1.425 62.799 61.300 0.124 0.000 1.374 177 I CB -0.193 37.869 38.000 0.103 0.000 1.057 177 I HN 0.169 nan 8.210 nan 0.000 0.413 178 Q N 0.850 120.685 119.800 0.058 0.000 2.124 178 Q HA -0.172 4.128 4.340 -0.067 0.000 0.202 178 Q C 2.289 178.301 176.000 0.020 0.000 0.977 178 Q CA 1.549 57.372 55.803 0.033 0.000 0.850 178 Q CB -0.033 28.714 28.738 0.015 0.000 0.901 178 Q HN 0.230 nan 8.270 nan 0.000 0.429 179 R N -0.679 119.814 120.500 -0.012 0.000 2.092 179 R HA -0.051 4.249 4.340 -0.067 0.000 0.231 179 R C 2.218 178.574 176.300 0.094 0.000 1.119 179 R CA 1.223 57.271 56.100 -0.087 0.000 0.970 179 R CB -0.780 29.263 30.300 -0.428 0.000 0.864 179 R HN 0.236 nan 8.270 nan 0.000 0.440 180 V N 1.584 121.638 119.914 0.234 0.000 2.295 180 V HA -0.209 3.871 4.120 -0.067 0.000 0.246 180 V C 2.422 178.603 176.094 0.145 0.000 1.049 180 V CA 1.532 64.006 62.300 0.289 0.000 1.024 180 V CB -0.392 31.593 31.823 0.272 0.000 0.648 180 V HN 0.210 nan 8.190 nan 0.000 0.447 181 L N 0.211 121.490 121.223 0.093 0.000 2.217 181 L HA -0.102 4.198 4.340 -0.067 0.000 0.211 181 L C 2.450 179.343 176.870 0.038 0.000 1.107 181 L CA 1.876 56.746 54.840 0.049 0.000 0.783 181 L CB -0.620 41.463 42.059 0.039 0.000 0.919 181 L HN 0.605 nan 8.230 nan 0.000 0.442 182 T N -5.854 108.726 114.554 0.043 0.000 3.018 182 T HA 0.081 4.391 4.350 -0.067 0.000 0.246 182 T C 0.889 175.615 174.700 0.042 0.000 1.026 182 T CA 0.406 62.524 62.100 0.030 0.000 1.081 182 T CB -0.078 68.799 68.868 0.014 0.000 0.970 182 T HN 0.267 nan 8.240 nan 0.000 0.475 183 T N -0.209 114.386 114.554 0.070 0.000 2.940 183 T HA 0.494 4.804 4.350 -0.067 0.000 0.288 183 T C -0.927 173.877 174.700 0.174 0.000 1.045 183 T CA -0.690 61.470 62.100 0.099 0.000 1.018 183 T CB 1.606 70.522 68.868 0.079 0.000 1.151 183 T HN -0.069 nan 8.240 nan 0.000 0.529 184 D N 0.974 121.488 120.400 0.189 0.000 2.545 184 D HA 0.194 4.794 4.640 -0.067 0.000 0.227 184 D C -1.347 175.181 176.300 0.379 0.000 1.150 184 D CA 0.122 54.277 54.000 0.258 0.000 1.046 184 D CB -1.032 39.888 40.800 0.199 0.000 1.098 184 D HN 0.511 nan 8.370 nan 0.000 0.502 185 Y N 1.203 121.672 120.300 0.282 0.000 2.470 185 Y HA 0.569 5.079 4.550 -0.065 0.000 0.341 185 Y C -1.401 174.704 175.900 0.342 0.000 1.021 185 Y CA -1.175 57.074 58.100 0.248 0.000 1.025 185 Y CB 1.651 40.208 38.460 0.163 0.000 1.266 185 Y HN 0.203 nan 8.280 nan 0.000 0.448 186 A N 5.784 128.396 122.820 -0.346 0.000 2.318 186 A HA 0.652 4.932 4.320 -0.067 0.000 0.317 186 A C -2.107 175.163 177.584 -0.523 0.000 1.159 186 A CA -0.654 51.232 52.037 -0.252 0.000 0.799 186 A CB 0.973 19.740 19.000 -0.388 0.000 1.194 186 A HN 0.719 nan 8.150 nan 0.000 0.479 187 L N 3.488 124.626 121.223 -0.141 0.000 2.289 187 L HA 0.477 4.776 4.340 -0.067 0.000 0.285 187 L C -0.864 176.021 176.870 0.025 0.000 1.049 187 L CA -0.466 54.373 54.840 -0.001 0.000 0.804 187 L CB 1.002 43.199 42.059 0.230 0.000 1.195 187 L HN 0.546 nan 8.230 nan 0.000 0.428 188 L N 7.242 128.486 121.223 0.036 0.000 2.278 188 L HA 0.463 4.763 4.340 -0.067 0.000 0.287 188 L C 0.029 176.962 176.870 0.104 0.000 1.072 188 L CA 0.180 55.061 54.840 0.069 0.000 0.819 188 L CB 0.639 42.743 42.059 0.076 0.000 1.176 188 L HN 0.895 nan 8.230 nan 0.000 0.435 189 M N 2.002 121.652 119.600 0.083 0.000 2.721 189 M HA 0.493 4.933 4.480 -0.067 0.000 0.271 189 M C -1.067 175.259 176.300 0.043 0.000 1.259 189 M CA -0.846 54.501 55.300 0.079 0.000 0.835 189 M CB 2.523 35.186 32.600 0.104 0.000 1.689 189 M HN 0.225 nan 8.290 nan 0.000 0.470 190 E N 1.777 122.001 120.200 0.040 0.000 2.414 190 E HA 0.083 4.393 4.350 -0.067 0.000 0.263 190 E C 0.949 177.576 176.600 0.045 0.000 1.000 190 E CA 0.812 57.219 56.400 0.011 0.000 0.914 190 E CB 1.398 31.112 29.700 0.023 0.000 0.948 190 E HN 0.815 nan 8.360 nan 0.000 0.444 191 S N 1.984 117.684 115.700 0.001 0.000 2.387 191 S HA -0.254 4.175 4.470 -0.067 0.000 0.230 191 S C 1.849 176.507 174.600 0.096 0.000 1.035 191 S CA 2.054 60.268 58.200 0.023 0.000 1.014 191 S CB -0.782 62.396 63.200 -0.037 0.000 0.836 191 S HN 0.662 nan 8.310 nan 0.000 0.466 192 T N 0.672 115.295 114.554 0.115 0.000 2.684 192 T HA -0.127 4.183 4.350 -0.067 0.000 0.267 192 T C 2.024 177.017 174.700 0.488 0.000 1.036 192 T CA 1.780 64.058 62.100 0.296 0.000 1.148 192 T CB -1.163 67.916 68.868 0.351 0.000 0.863 192 T HN 0.437 nan 8.240 nan 0.000 0.436 193 S N 1.527 117.419 115.700 0.320 0.000 2.368 193 S HA 0.090 4.519 4.470 -0.067 0.000 0.224 193 S C 2.048 176.810 174.600 0.269 0.000 1.029 193 S CA 1.094 59.457 58.200 0.272 0.000 0.988 193 S CB -0.531 62.779 63.200 0.182 0.000 0.838 193 S HN 0.486 nan 8.310 nan 0.000 0.462 194 I N 1.598 122.296 120.570 0.213 0.000 2.179 194 I HA -0.222 3.908 4.170 -0.067 0.000 0.242 194 I C 2.505 178.747 176.117 0.208 0.000 1.088 194 I CA 1.330 62.736 61.300 0.177 0.000 1.357 194 I CB -0.428 37.646 38.000 0.124 0.000 1.051 194 I HN 0.305 nan 8.210 nan 0.000 0.409 195 E N -0.066 120.296 120.200 0.269 0.000 2.085 195 E HA -0.283 4.026 4.350 -0.067 0.000 0.194 195 E C 2.099 178.945 176.600 0.409 0.000 0.994 195 E CA 1.596 58.186 56.400 0.317 0.000 0.801 195 E CB -0.254 29.635 29.700 0.314 0.000 0.743 195 E HN 0.462 nan 8.360 nan 0.000 0.453 196 Y N 0.722 121.215 120.300 0.323 0.000 2.181 196 Y HA -0.235 4.271 4.550 -0.073 0.000 0.288 196 Y C 2.113 178.022 175.900 0.014 0.000 1.146 196 Y CA 1.156 59.258 58.100 0.003 0.000 1.164 196 Y CB -0.121 38.172 38.460 -0.278 0.000 0.982 196 Y HN -0.152 nan 8.280 nan 0.000 0.515 197 V N -0.340 119.669 119.914 0.158 0.000 2.379 197 V HA -0.285 3.794 4.120 -0.067 0.000 0.245 197 V C 2.492 178.602 176.094 0.027 0.000 1.044 197 V CA 2.353 64.699 62.300 0.077 0.000 1.036 197 V CB -1.253 30.649 31.823 0.131 0.000 0.664 197 V HN 0.661 nan 8.190 nan 0.000 0.453 198 T N -2.541 112.051 114.554 0.063 0.000 2.915 198 T HA -0.221 4.088 4.350 -0.067 0.000 0.269 198 T C 1.774 176.483 174.700 0.015 0.000 1.071 198 T CA 0.981 63.108 62.100 0.045 0.000 1.132 198 T CB -0.291 68.617 68.868 0.067 0.000 0.878 198 T HN 0.358 nan 8.240 nan 0.000 0.479 199 Q N 0.873 120.673 119.800 -0.001 0.000 2.291 199 Q HA 0.082 4.381 4.340 -0.067 0.000 0.205 199 Q C 2.134 178.085 176.000 -0.082 0.000 0.970 199 Q CA 1.084 56.866 55.803 -0.035 0.000 0.876 199 Q CB -0.102 28.611 28.738 -0.043 0.000 0.935 199 Q HN 0.609 nan 8.270 nan 0.000 0.455 200 R N -0.649 119.786 120.500 -0.108 0.000 2.335 200 R HA 0.172 4.472 4.340 -0.067 0.000 0.210 200 R C 0.151 176.421 176.300 -0.049 0.000 0.892 200 R CA -0.023 56.013 56.100 -0.107 0.000 1.048 200 R CB 0.726 30.921 30.300 -0.175 0.000 1.067 200 R HN -0.005 nan 8.270 nan 0.000 0.524 201 N N -0.064 118.621 118.700 -0.026 0.000 2.531 201 N HA 0.103 4.803 4.740 -0.067 0.000 0.268 201 N C -0.279 175.229 175.510 -0.002 0.000 1.023 201 N CA -0.217 52.829 53.050 -0.007 0.000 0.896 201 N CB 1.743 40.236 38.487 0.009 0.000 1.233 201 N HN 0.070 nan 8.380 nan 0.000 0.512 202 C N 0.864 120.160 119.300 -0.006 0.000 2.472 202 C HA 0.040 4.460 4.460 -0.067 0.000 0.278 202 C C 1.945 176.932 174.990 -0.006 0.000 1.447 202 C CA 0.006 59.022 59.018 -0.004 0.000 1.773 202 C CB -0.776 26.960 27.740 -0.006 0.000 1.793 202 C HN 0.641 nan 8.230 nan 0.000 0.544 203 N N 0.557 119.252 118.700 -0.008 0.000 2.463 203 N HA 0.097 4.797 4.740 -0.067 0.000 0.181 203 N C 0.015 175.511 175.510 -0.024 0.000 1.078 203 N CA 0.591 53.630 53.050 -0.019 0.000 0.902 203 N CB 0.130 38.605 38.487 -0.020 0.000 0.970 203 N HN 0.338 nan 8.380 nan 0.000 0.451 204 L N -0.210 121.010 121.223 -0.004 0.000 2.344 204 L HA 0.465 4.765 4.340 -0.067 0.000 0.272 204 L C 0.443 177.328 176.870 0.024 0.000 1.035 204 L CA -0.104 54.742 54.840 0.009 0.000 0.807 204 L CB 1.852 43.932 42.059 0.035 0.000 1.237 204 L HN -0.210 nan 8.230 nan 0.000 0.442 205 T N 1.026 115.604 114.554 0.040 0.000 2.843 205 T HA 0.321 4.631 4.350 -0.067 0.000 0.302 205 T C -1.175 173.574 174.700 0.081 0.000 1.232 205 T CA -0.530 61.602 62.100 0.054 0.000 1.009 205 T CB 1.408 70.301 68.868 0.041 0.000 1.254 205 T HN 0.597 nan 8.240 nan 0.000 0.504 206 Q N 2.366 122.209 119.800 0.072 0.000 2.293 206 Q HA 0.454 4.754 4.340 -0.067 0.000 0.251 206 Q C -0.879 175.162 176.000 0.067 0.000 0.930 206 Q CA -0.513 55.332 55.803 0.070 0.000 0.893 206 Q CB 0.482 29.253 28.738 0.056 0.000 1.215 206 Q HN 0.467 nan 8.270 nan 0.000 0.425 207 I N 3.987 124.595 120.570 0.063 0.000 2.382 207 I HA 0.427 4.556 4.170 -0.067 0.000 0.286 207 I C 0.794 176.922 176.117 0.019 0.000 1.002 207 I CA 0.501 61.830 61.300 0.048 0.000 1.135 207 I CB 0.172 38.202 38.000 0.049 0.000 1.288 207 I HN 0.953 nan 8.210 nan 0.000 0.448 208 G N 5.070 113.879 108.800 0.016 0.000 2.645 208 G HA2 -0.045 3.875 3.960 -0.067 0.000 0.239 208 G HA3 -0.045 3.875 3.960 -0.067 0.000 0.239 208 G C 0.089 174.992 174.900 0.005 0.000 1.331 208 G CA -0.251 44.854 45.100 0.008 0.000 0.890 208 G HN 0.967 nan 8.290 nan 0.000 0.572 209 G N -1.527 107.273 108.800 0.000 0.000 2.782 209 G HA2 0.677 4.596 3.960 -0.067 0.000 0.201 209 G HA3 0.677 4.596 3.960 -0.067 0.000 0.201 209 G C 0.095 174.978 174.900 -0.029 0.000 1.374 209 G CA -0.695 44.398 45.100 -0.012 0.000 1.039 209 G HN 1.021 nan 8.290 nan 0.000 0.576 210 L N 0.717 121.911 121.223 -0.049 0.000 2.331 210 L HA 0.303 4.602 4.340 -0.067 0.000 0.278 210 L C 1.089 177.895 176.870 -0.106 0.000 1.106 210 L CA -0.290 54.495 54.840 -0.092 0.000 0.824 210 L CB 1.496 43.491 42.059 -0.107 0.000 1.142 210 L HN 0.409 nan 8.230 nan 0.000 0.443 211 I N 0.974 121.427 120.570 -0.194 0.000 2.703 211 I HA -0.073 4.057 4.170 -0.067 0.000 0.259 211 I C 0.701 176.577 176.117 -0.401 0.000 1.151 211 I CA 0.736 61.866 61.300 -0.283 0.000 1.470 211 I CB 0.078 37.800 38.000 -0.464 0.000 1.112 211 I HN 0.794 nan 8.210 nan 0.000 0.437 212 D N -1.172 118.939 120.400 -0.483 0.000 2.837 212 D HA 0.369 4.969 4.640 -0.067 0.000 0.294 212 D C -0.698 175.446 176.300 -0.260 0.000 1.158 212 D CA -0.582 53.180 54.000 -0.396 0.000 1.073 212 D CB 1.747 42.157 40.800 -0.651 0.000 1.419 212 D HN -0.186 nan 8.370 nan 0.000 0.584 213 S N -1.335 114.240 115.700 -0.208 0.000 2.546 213 S HA 0.622 5.052 4.470 -0.067 0.000 0.272 213 S C -1.571 172.921 174.600 -0.180 0.000 1.140 213 S CA -0.789 57.303 58.200 -0.181 0.000 0.920 213 S CB 0.684 63.804 63.200 -0.133 0.000 1.083 213 S HN 0.752 nan 8.310 nan 0.000 0.476 214 K N 1.778 122.049 120.400 -0.215 0.000 2.578 214 K HA 0.705 4.985 4.320 -0.067 0.000 0.287 214 K C -0.689 175.734 176.600 -0.296 0.000 1.010 214 K CA -1.116 55.036 56.287 -0.225 0.000 0.889 214 K CB 1.070 33.442 32.500 -0.213 0.000 1.514 214 K HN 0.688 nan 8.250 nan 0.000 0.424 215 G N 0.529 109.151 108.800 -0.296 0.000 2.519 215 G HA2 0.527 4.447 3.960 -0.067 0.000 0.307 215 G HA3 0.527 4.447 3.960 -0.067 0.000 0.307 215 G C -1.643 173.058 174.900 -0.332 0.000 1.266 215 G CA -0.819 44.068 45.100 -0.355 0.000 0.970 215 G HN 0.436 nan 8.290 nan 0.000 0.481 216 Y N 0.288 120.309 120.300 -0.464 0.000 2.313 216 Y HA 0.527 5.054 4.550 -0.039 0.000 0.332 216 Y C 1.057 176.517 175.900 -0.734 0.000 1.071 216 Y CA -0.573 57.173 58.100 -0.589 0.000 1.169 216 Y CB 2.028 40.013 38.460 -0.793 0.000 1.192 216 Y HN 0.669 nan 8.280 nan 0.000 0.487 217 G N 1.527 110.280 108.800 -0.078 0.000 2.605 217 G HA2 0.505 4.424 3.960 -0.067 0.000 0.296 217 G HA3 0.505 4.424 3.960 -0.067 0.000 0.296 217 G C -1.594 173.627 174.900 0.535 0.000 1.304 217 G CA -0.765 44.459 45.100 0.207 0.000 0.941 217 G HN 0.404 nan 8.290 nan 0.000 0.475 218 V N 0.722 120.935 119.914 0.497 0.000 2.488 218 V HA 0.506 4.586 4.120 -0.067 0.000 0.277 218 V C 1.217 177.382 176.094 0.120 0.000 1.046 218 V CA 0.107 62.588 62.300 0.302 0.000 0.986 218 V CB 0.905 32.841 31.823 0.188 0.000 0.989 218 V HN 0.898 nan 8.190 nan 0.000 0.475 219 G N 3.599 112.355 108.800 -0.073 0.000 2.420 219 G HA2 0.606 4.526 3.960 -0.067 0.000 0.284 219 G HA3 0.606 4.526 3.960 -0.067 0.000 0.284 219 G C -0.040 174.684 174.900 -0.293 0.000 1.177 219 G CA 0.159 44.992 45.100 -0.445 0.000 0.841 219 G HN 0.875 nan 8.290 nan 0.000 0.527 220 T N -0.310 114.051 114.554 -0.322 0.000 2.864 220 T HA 0.716 5.026 4.350 -0.067 0.000 0.299 220 T C -3.160 171.416 174.700 -0.207 0.000 1.166 220 T CA -1.818 60.159 62.100 -0.205 0.000 1.007 220 T CB 2.376 71.177 68.868 -0.113 0.000 1.219 220 T HN 0.259 nan 8.240 nan 0.000 0.506 221 P HA 0.300 nan 4.420 nan 0.000 0.269 221 P C -0.029 177.217 177.300 -0.091 0.000 1.215 221 P CA -0.543 62.498 63.100 -0.097 0.000 0.780 221 P CB 0.193 31.855 31.700 -0.064 0.000 0.898 222 I N 1.460 121.988 120.570 -0.070 0.000 2.741 222 I HA -0.017 4.112 4.170 -0.067 0.000 0.288 222 I C 1.646 177.740 176.117 -0.039 0.000 1.192 222 I CA 1.508 62.774 61.300 -0.056 0.000 1.426 222 I CB -0.756 37.216 38.000 -0.045 0.000 1.367 222 I HN 0.756 nan 8.210 nan 0.000 0.563 223 G N 3.928 112.705 108.800 -0.039 0.000 2.176 223 G HA2 -0.290 3.629 3.960 -0.067 0.000 0.253 223 G HA3 -0.290 3.629 3.960 -0.067 0.000 0.253 223 G C 0.504 175.375 174.900 -0.049 0.000 0.979 223 G CA 0.255 45.332 45.100 -0.038 0.000 0.641 223 G HN 0.724 nan 8.290 nan 0.000 0.530 224 S N 1.715 117.386 115.700 -0.049 0.000 2.575 224 S HA 0.364 4.794 4.470 -0.067 0.000 0.295 224 S C 0.102 174.671 174.600 -0.052 0.000 1.267 224 S CA 0.097 58.277 58.200 -0.033 0.000 1.074 224 S CB 1.038 64.242 63.200 0.006 0.000 0.829 224 S HN 0.294 nan 8.310 nan 0.000 0.497 225 P HA 0.007 nan 4.420 nan 0.000 0.242 225 P C 0.240 177.356 177.300 -0.306 0.000 1.197 225 P CA 0.734 63.695 63.100 -0.231 0.000 0.765 225 P CB -0.109 31.395 31.700 -0.328 0.000 0.936 226 Y N -0.382 119.878 120.300 -0.066 0.000 2.490 226 Y HA 0.113 4.622 4.550 -0.068 0.000 0.285 226 Y C 2.880 178.759 175.900 -0.035 0.000 1.117 226 Y CA 0.144 58.206 58.100 -0.063 0.000 1.262 226 Y CB -0.376 38.002 38.460 -0.136 0.000 1.043 226 Y HN -0.172 nan 8.280 nan 0.000 0.553 227 R N 0.975 121.527 120.500 0.086 0.000 2.082 227 R HA -0.192 4.108 4.340 -0.067 0.000 0.234 227 R C 1.130 177.472 176.300 0.070 0.000 1.136 227 R CA 2.280 58.420 56.100 0.066 0.000 0.935 227 R CB -0.451 29.869 30.300 0.034 0.000 0.842 227 R HN 0.261 nan 8.270 nan 0.000 0.430 228 D N 0.375 120.801 120.400 0.043 0.000 2.178 228 D HA -0.092 4.507 4.640 -0.067 0.000 0.202 228 D C 1.907 178.239 176.300 0.053 0.000 0.974 228 D CA 1.073 55.098 54.000 0.042 0.000 0.841 228 D CB 0.001 40.812 40.800 0.019 0.000 0.953 228 D HN 0.300 nan 8.370 nan 0.000 0.478 229 K N 0.174 120.607 120.400 0.055 0.000 2.057 229 K HA -0.062 4.218 4.320 -0.067 0.000 0.207 229 K C 2.229 178.897 176.600 0.112 0.000 1.049 229 K CA 0.670 57.004 56.287 0.079 0.000 0.931 229 K CB 0.007 32.563 32.500 0.094 0.000 0.714 229 K HN 0.197 nan 8.250 nan 0.000 0.440 230 I N 0.806 121.454 120.570 0.130 0.000 2.315 230 I HA -0.235 3.895 4.170 -0.067 0.000 0.248 230 I C 2.180 178.371 176.117 0.123 0.000 1.117 230 I CA 1.095 62.477 61.300 0.137 0.000 1.404 230 I CB -0.400 37.681 38.000 0.134 0.000 1.071 230 I HN 0.162 nan 8.210 nan 0.000 0.419 231 T N 1.279 115.900 114.554 0.112 0.000 2.665 231 T HA -0.191 4.119 4.350 -0.067 0.000 0.268 231 T C 1.900 176.653 174.700 0.088 0.000 1.035 231 T CA 1.625 63.787 62.100 0.104 0.000 1.151 231 T CB -0.286 68.633 68.868 0.085 0.000 0.862 231 T HN 0.247 nan 8.240 nan 0.000 0.438 232 I N 1.020 121.635 120.570 0.075 0.000 2.315 232 I HA -0.157 3.973 4.170 -0.067 0.000 0.248 232 I C 2.830 178.986 176.117 0.063 0.000 1.117 232 I CA 0.983 62.319 61.300 0.061 0.000 1.404 232 I CB -0.411 37.618 38.000 0.049 0.000 1.071 232 I HN 0.195 nan 8.210 nan 0.000 0.419 233 A N 0.986 123.850 122.820 0.073 0.000 1.902 233 A HA -0.172 4.108 4.320 -0.067 0.000 0.217 233 A C 2.296 179.921 177.584 0.069 0.000 1.181 233 A CA 1.450 53.526 52.037 0.065 0.000 0.623 233 A CB -0.791 18.252 19.000 0.072 0.000 0.818 233 A HN 0.359 nan 8.150 nan 0.000 0.443 234 I N -0.316 120.310 120.570 0.094 0.000 2.163 234 I HA -0.284 3.845 4.170 -0.067 0.000 0.243 234 I C 2.385 178.563 176.117 0.103 0.000 1.085 234 I CA 1.225 62.597 61.300 0.120 0.000 1.347 234 I CB -0.315 37.794 38.000 0.180 0.000 1.044 234 I HN 0.307 nan 8.210 nan 0.000 0.408 235 L N -0.113 121.161 121.223 0.085 0.000 2.046 235 L HA -0.261 4.039 4.340 -0.067 0.000 0.208 235 L C 2.653 179.557 176.870 0.055 0.000 1.077 235 L CA 1.433 56.313 54.840 0.066 0.000 0.747 235 L CB -0.671 41.420 42.059 0.054 0.000 0.896 235 L HN 0.307 nan 8.230 nan 0.000 0.432 236 Q N 0.011 119.841 119.800 0.050 0.000 2.014 236 Q HA -0.251 4.049 4.340 -0.067 0.000 0.207 236 Q C 2.367 178.393 176.000 0.043 0.000 0.993 236 Q CA 1.720 57.547 55.803 0.040 0.000 0.850 236 Q CB -0.353 28.406 28.738 0.035 0.000 0.916 236 Q HN 0.478 nan 8.270 nan 0.000 0.417 237 L N 0.409 121.662 121.223 0.050 0.000 2.042 237 L HA -0.268 4.032 4.340 -0.067 0.000 0.210 237 L C 2.731 179.644 176.870 0.072 0.000 1.076 237 L CA 1.418 56.290 54.840 0.053 0.000 0.749 237 L CB -0.511 41.578 42.059 0.050 0.000 0.893 237 L HN 0.377 nan 8.230 nan 0.000 0.432 238 Q N 0.508 120.358 119.800 0.082 0.000 2.030 238 Q HA -0.258 4.042 4.340 -0.067 0.000 0.204 238 Q C 2.033 178.069 176.000 0.060 0.000 0.986 238 Q CA 2.035 57.889 55.803 0.085 0.000 0.843 238 Q CB -0.009 28.779 28.738 0.083 0.000 0.904 238 Q HN 0.522 nan 8.270 nan 0.000 0.420 239 E N 0.048 120.275 120.200 0.046 0.000 2.150 239 E HA -0.162 4.148 4.350 -0.067 0.000 0.193 239 E C 1.703 178.317 176.600 0.023 0.000 0.985 239 E CA 1.003 57.421 56.400 0.029 0.000 0.814 239 E CB 0.092 29.807 29.700 0.025 0.000 0.752 239 E HN 0.460 nan 8.360 nan 0.000 0.466 240 E N -0.507 119.711 120.200 0.029 0.000 2.482 240 E HA -0.007 4.303 4.350 -0.067 0.000 0.196 240 E C 0.948 177.565 176.600 0.028 0.000 1.047 240 E CA 0.330 56.745 56.400 0.024 0.000 0.869 240 E CB 0.337 30.052 29.700 0.025 0.000 0.836 240 E HN 0.375 nan 8.360 nan 0.000 0.520 241 G N 1.554 110.379 108.800 0.041 0.000 2.141 241 G HA2 -0.323 3.597 3.960 -0.067 0.000 0.242 241 G HA3 -0.323 3.597 3.960 -0.067 0.000 0.242 241 G C 0.856 175.824 174.900 0.113 0.000 0.982 241 G CA 0.533 45.667 45.100 0.057 0.000 0.662 241 G HN 0.211 nan 8.290 nan 0.000 0.527 242 K N -0.355 120.100 120.400 0.092 0.000 2.167 242 K HA 0.261 4.540 4.320 -0.067 0.000 0.203 242 K C 2.513 179.179 176.600 0.111 0.000 1.052 242 K CA 1.003 57.342 56.287 0.087 0.000 0.956 242 K CB -0.105 32.424 32.500 0.049 0.000 0.735 242 K HN 0.447 nan 8.250 nan 0.000 0.451 243 L N 0.080 121.384 121.223 0.135 0.000 2.083 243 L HA -0.200 4.100 4.340 -0.067 0.000 0.209 243 L C 2.583 179.585 176.870 0.219 0.000 1.083 243 L CA 1.378 56.330 54.840 0.187 0.000 0.752 243 L CB -0.603 41.584 42.059 0.214 0.000 0.899 243 L HN 0.299 nan 8.230 nan 0.000 0.433 244 H N 0.196 119.326 119.070 0.100 0.000 2.321 244 H HA -0.188 4.323 4.556 -0.076 0.000 0.300 244 H C 2.380 177.765 175.328 0.094 0.000 1.087 244 H CA 1.921 58.014 56.048 0.076 0.000 1.319 244 H CB 0.038 29.827 29.762 0.044 0.000 1.379 244 H HN 0.114 nan 8.280 nan 0.000 0.501 245 M N -0.482 119.232 119.600 0.190 0.000 2.117 245 M HA -0.190 4.250 4.480 -0.067 0.000 0.262 245 M C 2.369 178.723 176.300 0.090 0.000 1.065 245 M CA 1.888 57.260 55.300 0.120 0.000 1.114 245 M CB -0.139 32.535 32.600 0.123 0.000 1.361 245 M HN 0.409 nan 8.290 nan 0.000 0.408 246 M N -0.584 119.102 119.600 0.144 0.000 2.175 246 M HA -0.192 4.248 4.480 -0.067 0.000 0.264 246 M C 2.199 178.798 176.300 0.498 0.000 1.063 246 M CA 1.535 56.978 55.300 0.238 0.000 1.119 246 M CB -0.431 32.209 32.600 0.066 0.000 1.377 246 M HN 0.145 nan 8.290 nan 0.000 0.415 247 K N 0.645 121.287 120.400 0.404 0.000 2.025 247 K HA -0.212 4.068 4.320 -0.067 0.000 0.207 247 K C 1.929 178.688 176.600 0.266 0.000 1.049 247 K CA 1.627 58.080 56.287 0.277 0.000 0.933 247 K CB -0.042 32.369 32.500 -0.148 0.000 0.714 247 K HN 0.297 nan 8.250 nan 0.000 0.438 248 E N 0.922 121.140 120.200 0.030 0.000 2.058 248 E HA -0.273 4.037 4.350 -0.067 0.000 0.194 248 E C 1.982 178.630 176.600 0.080 0.000 0.997 248 E CA 1.609 58.013 56.400 0.006 0.000 0.801 248 E CB 0.011 29.633 29.700 -0.130 0.000 0.746 248 E HN 0.203 nan 8.360 nan 0.000 0.450 249 K N -0.454 119.962 120.400 0.028 0.000 2.044 249 K HA -0.204 4.075 4.320 -0.067 0.000 0.210 249 K C 1.636 178.076 176.600 -0.267 0.000 1.049 249 K CA 2.110 58.278 56.287 -0.197 0.000 0.927 249 K CB -0.245 32.041 32.500 -0.356 0.000 0.713 249 K HN 0.267 nan 8.250 nan 0.000 0.443 250 W N -1.193 120.280 121.300 0.288 0.000 2.704 250 W HA 0.094 4.710 4.660 -0.073 0.000 0.266 250 W C 2.029 178.697 176.519 0.248 0.000 1.266 250 W CA -0.526 56.977 57.345 0.263 0.000 1.377 250 W CB -0.078 29.555 29.460 0.289 0.000 1.082 250 W HN 0.148 nan 8.180 nan 0.000 0.608 251 W N 1.753 123.215 121.300 0.270 0.000 2.539 251 W HA 0.009 4.645 4.660 -0.040 0.000 0.281 251 W C 0.928 177.452 176.519 0.008 0.000 1.220 251 W CA 0.188 57.650 57.345 0.194 0.000 1.332 251 W CB -0.152 29.401 29.460 0.154 0.000 1.095 251 W HN -0.285 nan 8.180 nan 0.000 0.571 252 R N 1.474 122.090 120.500 0.194 0.000 2.522 252 R HA 0.295 4.595 4.340 -0.067 0.000 0.284 252 R C 0.144 176.431 176.300 -0.021 0.000 1.032 252 R CA 0.229 56.369 56.100 0.066 0.000 1.049 252 R CB -0.606 29.718 30.300 0.040 0.000 0.956 252 R HN -0.083 nan 8.270 nan 0.000 0.422 253 G N 1.788 110.561 108.800 -0.044 0.000 2.532 253 G HA2 0.210 4.130 3.960 -0.067 0.000 0.291 253 G HA3 0.210 4.130 3.960 -0.067 0.000 0.291 253 G C -0.438 174.432 174.900 -0.050 0.000 1.349 253 G CA -1.155 43.897 45.100 -0.081 0.000 1.038 253 G HN 0.742 nan 8.290 nan 0.000 0.518 254 N N 0.000 118.670 118.700 -0.050 0.000 1.763 254 N HA 0.000 4.700 4.740 -0.067 0.000 0.220 254 N CA 0.000 53.030 53.050 -0.034 0.000 0.885 254 N CB 0.000 38.469 38.487 -0.031 0.000 1.341 254 N HN 0.000 nan 8.380 nan 0.000 0.667