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 2qs3_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 0.000 176.334 176.300 0.056 0.000 0.893 4 R CA 0.000 56.133 56.100 0.055 0.000 0.921 4 R CB 0.000 30.340 30.300 0.067 0.000 0.687 5 T N 5.773 120.348 114.554 0.036 0.000 2.737 5 T HA 0.294 4.600 4.350 -0.073 0.000 0.296 5 T C 0.486 175.184 174.700 -0.003 0.000 0.922 5 T CA -0.257 61.868 62.100 0.042 0.000 1.079 5 T CB 0.298 69.183 68.868 0.029 0.000 0.892 5 T HN 0.302 nan 8.240 nan 0.000 0.514 6 L N 4.425 125.629 121.223 -0.032 0.000 2.367 6 L HA 0.296 4.592 4.340 -0.073 0.000 0.275 6 L C 0.334 177.159 176.870 -0.076 0.000 1.129 6 L CA -0.771 53.965 54.840 -0.174 0.000 0.839 6 L CB 0.292 42.054 42.059 -0.494 0.000 1.133 6 L HN 0.386 nan 8.230 nan 0.000 0.453 7 I N 4.284 124.794 120.570 -0.100 0.000 2.352 7 I HA 0.166 4.293 4.170 -0.073 0.000 0.290 7 I C 0.165 176.222 176.117 -0.099 0.000 1.036 7 I CA -0.202 61.062 61.300 -0.060 0.000 1.336 7 I CB 1.335 39.304 38.000 -0.051 0.000 1.407 7 I HN 0.194 nan 8.210 nan 0.000 0.497 8 V N 5.788 125.665 119.914 -0.061 0.000 2.334 8 V HA 0.232 4.308 4.120 -0.073 0.000 0.281 8 V C 0.521 176.548 176.094 -0.112 0.000 1.016 8 V CA -0.593 61.644 62.300 -0.105 0.000 0.832 8 V CB 1.583 33.352 31.823 -0.091 0.000 0.999 8 V HN 0.826 nan 8.190 nan 0.000 0.439 9 T N 3.922 118.399 114.554 -0.129 0.000 2.897 9 T HA 0.545 4.851 4.350 -0.073 0.000 0.294 9 T C -0.073 174.525 174.700 -0.171 0.000 1.004 9 T CA 0.358 62.376 62.100 -0.138 0.000 1.106 9 T CB 1.084 69.880 68.868 -0.119 0.000 0.949 9 T HN 0.928 nan 8.240 nan 0.000 0.520 10 T N 3.303 117.730 114.554 -0.212 0.000 2.665 10 T HA 0.659 4.966 4.350 -0.073 0.000 0.303 10 T C -1.868 172.658 174.700 -0.290 0.000 1.334 10 T CA -0.663 61.287 62.100 -0.251 0.000 1.011 10 T CB 1.030 69.731 68.868 -0.279 0.000 1.573 10 T HN 0.672 nan 8.240 nan 0.000 0.492 11 I N 1.574 121.956 120.570 -0.314 0.000 2.656 11 I HA 0.508 4.634 4.170 -0.073 0.000 0.292 11 I C -1.100 174.867 176.117 -0.249 0.000 1.144 11 I CA -1.177 59.930 61.300 -0.323 0.000 1.038 11 I CB 1.648 39.334 38.000 -0.523 0.000 1.244 11 I HN 0.612 nan 8.210 nan 0.000 0.420 12 L N 6.171 127.281 121.223 -0.189 0.000 2.534 12 L HA 0.223 4.520 4.340 -0.073 0.000 0.271 12 L C -0.480 176.354 176.870 -0.060 0.000 1.178 12 L CA 0.663 55.432 54.840 -0.118 0.000 0.907 12 L CB 0.075 42.107 42.059 -0.045 0.000 1.164 12 L HN 0.515 nan 8.230 nan 0.000 0.482 13 E N 2.756 122.938 120.200 -0.029 0.000 2.531 13 E HA 0.089 4.395 4.350 -0.073 0.000 0.323 13 E C -0.956 175.662 176.600 0.030 0.000 0.908 13 E CA -0.423 56.001 56.400 0.040 0.000 0.792 13 E CB 1.030 30.788 29.700 0.097 0.000 1.360 13 E HN 0.498 nan 8.360 nan 0.000 0.394 14 E N 5.394 125.558 120.200 -0.060 0.000 2.376 14 E HA 0.146 4.453 4.350 -0.073 0.000 0.266 14 E C -1.595 174.696 176.600 -0.515 0.000 1.009 14 E CA -1.407 54.859 56.400 -0.224 0.000 0.902 14 E CB 0.780 30.383 29.700 -0.163 0.000 0.972 14 E HN 0.291 nan 8.360 nan 0.000 0.439 15 P HA 0.046 nan 4.420 nan 0.000 0.263 15 P C -0.180 176.713 177.300 -0.679 0.000 1.448 15 P CA 0.148 62.848 63.100 -0.667 0.000 0.983 15 P CB 0.013 31.320 31.700 -0.653 0.000 1.481 16 Y N -0.005 120.107 120.300 -0.315 0.000 2.206 16 Y HA 0.033 4.534 4.550 -0.081 0.000 0.292 16 Y C 1.315 177.056 175.900 -0.266 0.000 1.123 16 Y CA 0.814 58.801 58.100 -0.187 0.000 1.142 16 Y CB 0.016 38.438 38.460 -0.063 0.000 1.006 16 Y HN -0.267 nan 8.280 nan 0.000 0.518 17 V N 1.179 121.039 119.914 -0.090 0.000 2.655 17 V HA 0.373 4.450 4.120 -0.073 0.000 0.301 17 V C -0.684 175.332 176.094 -0.131 0.000 1.082 17 V CA -0.906 61.298 62.300 -0.159 0.000 0.899 17 V CB 1.763 33.461 31.823 -0.208 0.000 1.014 17 V HN 0.099 nan 8.190 nan 0.000 0.429 18 M N 3.504 123.051 119.600 -0.088 0.000 2.470 18 M HA 0.552 4.989 4.480 -0.073 0.000 0.285 18 M C -1.437 174.920 176.300 0.094 0.000 1.213 18 M CA -0.539 54.760 55.300 -0.001 0.000 0.901 18 M CB 3.075 35.676 32.600 0.002 0.000 1.718 18 M HN 0.533 nan 8.290 nan 0.000 0.469 19 Y N 1.623 122.016 120.300 0.154 0.000 2.425 19 Y HA 0.201 4.708 4.550 -0.072 0.000 0.331 19 Y C 0.687 176.607 175.900 0.033 0.000 1.157 19 Y CA 0.031 58.170 58.100 0.064 0.000 1.372 19 Y CB 0.582 39.047 38.460 0.008 0.000 1.253 19 Y HN 0.403 nan 8.280 nan 0.000 0.536 20 R N 2.531 123.129 120.500 0.163 0.000 2.590 20 R HA 0.012 4.308 4.340 -0.073 0.000 0.274 20 R C 0.091 176.442 176.300 0.085 0.000 1.061 20 R CA -0.382 55.784 56.100 0.111 0.000 1.081 20 R CB 0.410 30.749 30.300 0.066 0.000 0.984 20 R HN 0.540 nan 8.270 nan 0.000 0.448 21 K N 2.147 122.594 120.400 0.078 0.000 2.155 21 K HA 0.049 4.325 4.320 -0.073 0.000 0.240 21 K C -0.922 175.691 176.600 0.021 0.000 1.193 21 K CA 0.169 56.486 56.287 0.049 0.000 1.104 21 K CB 0.133 32.667 32.500 0.057 0.000 1.558 21 K HN 0.425 nan 8.250 nan 0.000 0.313 22 S N 1.776 117.474 115.700 -0.003 0.000 2.535 22 S HA 0.213 4.639 4.470 -0.073 0.000 0.272 22 S C -0.846 173.722 174.600 -0.054 0.000 1.149 22 S CA -0.781 57.404 58.200 -0.024 0.000 0.888 22 S CB 1.337 64.523 63.200 -0.023 0.000 1.110 22 S HN 0.517 nan 8.310 nan 0.000 0.463 23 D N 2.153 122.520 120.400 -0.055 0.000 2.402 23 D HA 0.191 4.787 4.640 -0.073 0.000 0.216 23 D C 0.006 176.257 176.300 -0.082 0.000 1.128 23 D CA 0.049 54.006 54.000 -0.072 0.000 0.833 23 D CB 0.474 41.242 40.800 -0.054 0.000 0.971 23 D HN 0.425 nan 8.370 nan 0.000 0.503 24 K N 1.734 122.086 120.400 -0.080 0.000 2.336 24 K HA 0.116 4.393 4.320 -0.073 0.000 0.262 24 K C -2.216 174.289 176.600 -0.158 0.000 0.992 24 K CA -1.047 55.188 56.287 -0.087 0.000 0.927 24 K CB 0.272 32.734 32.500 -0.063 0.000 0.956 24 K HN -0.102 nan 8.250 nan 0.000 0.495 25 P HA 0.104 nan 4.420 nan 0.000 0.263 25 P C -1.107 175.906 177.300 -0.478 0.000 1.601 25 P CA 0.261 63.163 63.100 -0.330 0.000 1.161 25 P CB 0.006 31.656 31.700 -0.083 0.000 1.730 26 L N 4.491 125.361 121.223 -0.588 0.000 2.322 26 L HA 0.506 4.802 4.340 -0.073 0.000 0.281 26 L C -0.102 176.407 176.870 -0.601 0.000 1.014 26 L CA -0.978 53.608 54.840 -0.422 0.000 0.815 26 L CB 1.111 43.037 42.059 -0.222 0.000 1.247 26 L HN 0.233 nan 8.230 nan 0.000 0.421 27 Y N 0.546 120.823 120.300 -0.038 0.000 2.602 27 Y HA 0.704 5.210 4.550 -0.073 0.000 0.342 27 Y C 1.056 176.939 175.900 -0.029 0.000 1.029 27 Y CA -0.019 58.060 58.100 -0.035 0.000 1.080 27 Y CB 1.863 40.310 38.460 -0.023 0.000 1.284 27 Y HN 0.771 nan 8.280 nan 0.000 0.485 28 G N 1.488 110.385 108.800 0.162 0.000 2.634 28 G HA2 -0.418 3.498 3.960 -0.073 0.000 0.309 28 G HA3 -0.418 3.498 3.960 -0.073 0.000 0.309 28 G C 0.840 175.818 174.900 0.130 0.000 1.265 28 G CA 0.821 45.995 45.100 0.124 0.000 0.998 28 G HN 0.717 nan 8.290 nan 0.000 0.551 29 N N 1.670 120.450 118.700 0.133 0.000 2.272 29 N HA -0.047 4.649 4.740 -0.073 0.000 0.185 29 N C 1.484 177.105 175.510 0.186 0.000 1.014 29 N CA 1.630 54.814 53.050 0.224 0.000 0.870 29 N CB -0.366 38.178 38.487 0.095 0.000 0.975 29 N HN 0.550 nan 8.380 nan 0.000 0.433 30 D N 0.435 120.875 120.400 0.067 0.000 2.348 30 D HA -0.021 4.575 4.640 -0.073 0.000 0.216 30 D C 1.543 177.807 176.300 -0.060 0.000 0.970 30 D CA 0.291 54.306 54.000 0.025 0.000 0.889 30 D CB -0.037 40.770 40.800 0.012 0.000 0.912 30 D HN 0.327 nan 8.370 nan 0.000 0.524 31 R N -0.559 119.819 120.500 -0.203 0.000 2.235 31 R HA 0.054 4.350 4.340 -0.073 0.000 0.213 31 R C 0.242 176.257 176.300 -0.474 0.000 1.059 31 R CA 0.458 56.314 56.100 -0.406 0.000 0.997 31 R CB 0.116 30.027 30.300 -0.648 0.000 0.884 31 R HN 0.128 nan 8.270 nan 0.000 0.462 32 F N 0.269 120.235 119.950 0.026 0.000 2.556 32 F HA 0.318 4.802 4.527 -0.072 0.000 0.327 32 F C 0.299 176.100 175.800 0.002 0.000 1.059 32 F CA -1.167 56.809 58.000 -0.040 0.000 0.953 32 F CB 1.558 40.492 39.000 -0.110 0.000 1.227 32 F HN -0.087 nan 8.300 nan 0.000 0.478 33 E N 0.276 120.583 120.200 0.179 0.000 2.449 33 E HA 0.838 5.144 4.350 -0.073 0.000 0.278 33 E C -0.784 175.712 176.600 -0.173 0.000 0.992 33 E CA -1.341 55.124 56.400 0.108 0.000 0.807 33 E CB 2.529 32.370 29.700 0.236 0.000 1.350 33 E HN 0.959 nan 8.360 nan 0.000 0.462 34 G N -0.250 108.255 108.800 -0.491 0.000 2.351 34 G HA2 -0.150 3.766 3.960 -0.073 0.000 0.353 34 G HA3 -0.150 3.766 3.960 -0.073 0.000 0.353 34 G C -0.509 173.808 174.900 -0.971 0.000 1.358 34 G CA -0.319 43.998 45.100 -1.305 0.000 0.995 34 G HN 0.679 nan 8.290 nan 0.000 0.611 35 Y N -0.125 119.417 120.300 -1.264 0.000 2.114 35 Y HA -0.217 4.293 4.550 -0.067 0.000 0.282 35 Y C 3.014 178.842 175.900 -0.120 0.000 1.165 35 Y CA 3.268 61.125 58.100 -0.405 0.000 1.148 35 Y CB -0.332 38.091 38.460 -0.061 0.000 0.972 35 Y HN 0.581 nan 8.280 nan 0.000 0.504 36 C N -0.182 119.149 119.300 0.052 0.000 2.446 36 C HA -0.103 4.313 4.460 -0.073 0.000 0.279 36 C C 2.643 177.537 174.990 -0.159 0.000 1.366 36 C CA 0.382 59.376 59.018 -0.041 0.000 1.763 36 C CB -1.316 26.443 27.740 0.031 0.000 1.929 36 C HN 0.584 nan 8.230 nan 0.000 0.509 37 L N 0.859 122.004 121.223 -0.130 0.000 2.109 37 L HA -0.073 4.223 4.340 -0.073 0.000 0.207 37 L C 2.149 178.994 176.870 -0.040 0.000 1.086 37 L CA 1.964 56.770 54.840 -0.058 0.000 0.760 37 L CB -1.497 40.574 42.059 0.020 0.000 0.910 37 L HN 0.328 nan 8.230 nan 0.000 0.437 38 D N -0.203 120.173 120.400 -0.040 0.000 2.117 38 D HA -0.175 4.422 4.640 -0.073 0.000 0.197 38 D C 2.186 178.399 176.300 -0.146 0.000 0.987 38 D CA 0.773 54.762 54.000 -0.019 0.000 0.829 38 D CB -0.119 40.737 40.800 0.094 0.000 0.961 38 D HN 0.114 nan 8.370 nan 0.000 0.460 39 L N 0.549 121.592 121.223 -0.300 0.000 2.012 39 L HA -0.125 4.171 4.340 -0.073 0.000 0.210 39 L C 2.075 178.799 176.870 -0.244 0.000 1.073 39 L CA 1.363 56.000 54.840 -0.338 0.000 0.748 39 L CB -0.741 41.006 42.059 -0.520 0.000 0.891 39 L HN 0.015 nan 8.230 nan 0.000 0.431 40 L N -0.236 120.836 121.223 -0.253 0.000 2.046 40 L HA -0.202 4.094 4.340 -0.073 0.000 0.208 40 L C 2.543 179.215 176.870 -0.331 0.000 1.077 40 L CA 2.045 56.697 54.840 -0.314 0.000 0.747 40 L CB -0.939 40.881 42.059 -0.399 0.000 0.896 40 L HN 0.333 nan 8.230 nan 0.000 0.432 41 K N -0.143 120.163 120.400 -0.158 0.000 2.032 41 K HA -0.174 4.102 4.320 -0.073 0.000 0.209 41 K C 2.005 178.544 176.600 -0.102 0.000 1.048 41 K CA 1.665 57.927 56.287 -0.042 0.000 0.927 41 K CB -0.245 32.283 32.500 0.048 0.000 0.712 41 K HN 0.380 nan 8.250 nan 0.000 0.441 42 E N 0.336 120.472 120.200 -0.106 0.000 2.077 42 E HA -0.156 4.150 4.350 -0.073 0.000 0.193 42 E C 2.115 178.642 176.600 -0.122 0.000 0.989 42 E CA 1.146 57.490 56.400 -0.093 0.000 0.800 42 E CB -0.188 29.468 29.700 -0.073 0.000 0.746 42 E HN 0.348 nan 8.360 nan 0.000 0.452 43 L N 1.291 122.427 121.223 -0.144 0.000 2.046 43 L HA -0.195 4.101 4.340 -0.073 0.000 0.208 43 L C 2.786 179.442 176.870 -0.356 0.000 1.077 43 L CA 1.546 56.324 54.840 -0.105 0.000 0.747 43 L CB -0.678 41.399 42.059 0.031 0.000 0.896 43 L HN 0.161 nan 8.230 nan 0.000 0.432 44 S N -0.181 115.102 115.700 -0.695 0.000 2.368 44 S HA -0.178 4.248 4.470 -0.073 0.000 0.225 44 S C 1.760 176.029 174.600 -0.552 0.000 1.030 44 S CA 1.430 58.906 58.200 -1.207 0.000 0.999 44 S CB -0.473 62.334 63.200 -0.655 0.000 0.844 44 S HN 0.418 nan 8.310 nan 0.000 0.459 45 N N 1.586 120.120 118.700 -0.277 0.000 2.331 45 N HA 0.186 4.882 4.740 -0.073 0.000 0.180 45 N C 1.690 177.139 175.510 -0.101 0.000 1.019 45 N CA 1.147 54.111 53.050 -0.144 0.000 0.881 45 N CB -0.418 38.020 38.487 -0.081 0.000 0.972 45 N HN 0.515 nan 8.380 nan 0.000 0.435 46 I N -0.024 120.489 120.570 -0.096 0.000 2.277 46 I HA -0.152 3.975 4.170 -0.073 0.000 0.243 46 I C 1.534 177.647 176.117 -0.006 0.000 1.094 46 I CA 0.716 61.996 61.300 -0.034 0.000 1.393 46 I CB 0.037 38.033 38.000 -0.007 0.000 1.078 46 I HN -0.025 nan 8.210 nan 0.000 0.417 47 L N 0.274 121.494 121.223 -0.006 0.000 2.270 47 L HA 0.205 4.501 4.340 -0.073 0.000 0.210 47 L C 1.279 178.210 176.870 0.101 0.000 1.104 47 L CA 0.966 55.876 54.840 0.116 0.000 0.804 47 L CB -0.574 41.700 42.059 0.358 0.000 0.937 47 L HN 0.374 nan 8.230 nan 0.000 0.450 48 G N 0.044 108.821 108.800 -0.038 0.000 2.341 48 G HA2 -0.258 3.658 3.960 -0.073 0.000 0.278 48 G HA3 -0.258 3.658 3.960 -0.073 0.000 0.278 48 G C -0.111 174.852 174.900 0.105 0.000 1.111 48 G CA 0.167 45.264 45.100 -0.005 0.000 0.982 48 G HN 0.245 nan 8.290 nan 0.000 0.502 49 F N -1.293 118.719 119.950 0.102 0.000 2.561 49 F HA 0.880 5.362 4.527 -0.075 0.000 0.321 49 F C -0.113 175.770 175.800 0.139 0.000 1.065 49 F CA -2.502 55.562 58.000 0.107 0.000 0.934 49 F CB 1.195 40.239 39.000 0.075 0.000 1.215 49 F HN 0.078 nan 8.300 nan 0.000 0.471 50 L N 3.011 124.460 121.223 0.376 0.000 2.399 50 L HA 0.529 4.826 4.340 -0.073 0.000 0.266 50 L C -0.850 176.277 176.870 0.428 0.000 1.114 50 L CA -1.030 53.964 54.840 0.257 0.000 0.804 50 L CB 1.233 43.352 42.059 0.099 0.000 1.146 50 L HN 0.879 nan 8.230 nan 0.000 0.451 51 Y N -1.266 119.141 120.300 0.178 0.000 2.571 51 Y HA 0.609 5.117 4.550 -0.071 0.000 0.341 51 Y C -1.629 174.312 175.900 0.069 0.000 1.076 51 Y CA -1.395 56.783 58.100 0.130 0.000 1.029 51 Y CB 1.467 40.063 38.460 0.228 0.000 1.308 51 Y HN 0.331 nan 8.280 nan 0.000 0.461 52 D N 2.047 122.536 120.400 0.147 0.000 2.593 52 D HA 0.398 4.994 4.640 -0.073 0.000 0.251 52 D C -1.026 175.357 176.300 0.139 0.000 1.140 52 D CA -0.426 53.625 54.000 0.085 0.000 0.855 52 D CB 2.916 43.742 40.800 0.042 0.000 1.267 52 D HN 0.494 nan 8.370 nan 0.000 0.532 53 V N 3.114 123.125 119.914 0.161 0.000 2.461 53 V HA 0.223 4.299 4.120 -0.073 0.000 0.275 53 V C 0.337 176.440 176.094 0.016 0.000 1.047 53 V CA -0.126 62.210 62.300 0.060 0.000 0.955 53 V CB 0.742 32.567 31.823 0.003 0.000 0.988 53 V HN 0.284 nan 8.190 nan 0.000 0.471 54 K N 5.670 126.034 120.400 -0.060 0.000 2.579 54 K HA 0.510 4.786 4.320 -0.073 0.000 0.250 54 K C -0.967 175.566 176.600 -0.112 0.000 0.952 54 K CA -0.643 55.621 56.287 -0.039 0.000 0.857 54 K CB 1.960 34.454 32.500 -0.010 0.000 1.123 54 K HN 0.517 nan 8.250 nan 0.000 0.433 55 L N 2.611 123.764 121.223 -0.116 0.000 2.540 55 L HA 0.037 4.334 4.340 -0.073 0.000 0.276 55 L C 0.726 177.542 176.870 -0.090 0.000 1.212 55 L CA -0.266 54.486 54.840 -0.147 0.000 0.893 55 L CB 0.448 42.454 42.059 -0.087 0.000 1.138 55 L HN 0.370 nan 8.230 nan 0.000 0.491 56 V N 7.124 126.965 119.914 -0.121 0.000 2.509 56 V HA -0.002 4.074 4.120 -0.073 0.000 0.297 56 V C -1.131 174.932 176.094 -0.053 0.000 1.014 56 V CA -0.806 61.439 62.300 -0.091 0.000 1.127 56 V CB 1.128 32.878 31.823 -0.122 0.000 0.925 56 V HN 0.662 nan 8.190 nan 0.000 0.480 57 P HA -0.136 nan 4.420 nan 0.000 0.216 57 P C 0.895 178.194 177.300 -0.002 0.000 1.150 57 P CA 1.596 64.693 63.100 -0.004 0.000 0.843 57 P CB 0.071 31.773 31.700 0.002 0.000 0.787 58 D N -1.934 118.462 120.400 -0.008 0.000 2.339 58 D HA 0.082 4.679 4.640 -0.073 0.000 0.217 58 D C 1.261 177.556 176.300 -0.009 0.000 1.050 58 D CA 0.490 54.490 54.000 0.000 0.000 0.856 58 D CB -1.125 39.682 40.800 0.011 0.000 0.922 58 D HN 0.163 nan 8.370 nan 0.000 0.518 59 G N 0.496 109.274 108.800 -0.036 0.000 2.225 59 G HA2 -0.274 3.642 3.960 -0.073 0.000 0.267 59 G HA3 -0.274 3.642 3.960 -0.073 0.000 0.267 59 G C -0.020 174.835 174.900 -0.075 0.000 1.024 59 G CA 0.315 45.378 45.100 -0.061 0.000 0.784 59 G HN 0.361 nan 8.290 nan 0.000 0.507 60 K N -1.442 118.915 120.400 -0.071 0.000 2.267 60 K HA 0.554 4.830 4.320 -0.073 0.000 0.246 60 K C 0.708 177.260 176.600 -0.080 0.000 0.954 60 K CA -1.048 55.230 56.287 -0.015 0.000 0.824 60 K CB 1.133 33.666 32.500 0.054 0.000 1.167 60 K HN 0.037 nan 8.250 nan 0.000 0.431 61 Y N 0.486 120.802 120.300 0.026 0.000 2.153 61 Y HA 0.041 4.549 4.550 -0.070 0.000 0.289 61 Y C 1.231 177.181 175.900 0.084 0.000 1.127 61 Y CA 1.517 59.636 58.100 0.031 0.000 1.131 61 Y CB 0.374 38.849 38.460 0.026 0.000 0.995 61 Y HN 0.822 nan 8.280 nan 0.000 0.505 62 G N -0.711 108.268 108.800 0.299 0.000 2.400 62 G HA2 0.464 4.380 3.960 -0.073 0.000 0.199 62 G HA3 0.464 4.380 3.960 -0.073 0.000 0.199 62 G C -1.591 173.575 174.900 0.442 0.000 1.383 62 G CA -0.519 44.793 45.100 0.354 0.000 1.117 62 G HN 0.439 nan 8.290 nan 0.000 0.621 63 A N 2.258 125.257 122.820 0.297 0.000 2.527 63 A HA 1.000 5.276 4.320 -0.073 0.000 0.293 63 A C -0.271 177.050 177.584 -0.438 0.000 1.117 63 A CA -0.446 51.576 52.037 -0.025 0.000 0.723 63 A CB 1.763 20.749 19.000 -0.023 0.000 1.313 63 A HN 1.603 nan 8.150 nan 0.000 0.411 64 Q N 0.760 120.011 119.800 -0.916 0.000 2.342 64 Q HA 0.591 4.887 4.340 -0.073 0.000 0.267 64 Q C -0.429 175.282 176.000 -0.482 0.000 1.038 64 Q CA -0.990 54.201 55.803 -1.019 0.000 0.832 64 Q CB 1.546 29.214 28.738 -1.783 0.000 1.323 64 Q HN 0.778 nan 8.270 nan 0.000 0.448 65 N N 1.145 119.646 118.700 -0.331 0.000 2.476 65 N HA 0.097 4.793 4.740 -0.073 0.000 0.287 65 N C -0.253 175.163 175.510 -0.158 0.000 1.262 65 N CA -0.431 52.509 53.050 -0.185 0.000 0.980 65 N CB 0.315 38.733 38.487 -0.115 0.000 1.163 65 N HN 0.595 nan 8.380 nan 0.000 0.592 66 D N -0.768 119.574 120.400 -0.097 0.000 2.312 66 D HA -0.034 4.562 4.640 -0.073 0.000 0.211 66 D C 0.694 176.961 176.300 -0.055 0.000 0.964 66 D CA 0.925 54.883 54.000 -0.070 0.000 0.877 66 D CB 0.027 40.799 40.800 -0.046 0.000 0.924 66 D HN 0.568 nan 8.370 nan 0.000 0.515 67 K N -0.325 120.043 120.400 -0.054 0.000 2.487 67 K HA 0.107 4.384 4.320 -0.073 0.000 0.192 67 K C 1.073 177.654 176.600 -0.031 0.000 1.027 67 K CA 0.423 56.690 56.287 -0.033 0.000 1.054 67 K CB 0.459 32.945 32.500 -0.023 0.000 0.824 67 K HN 0.099 nan 8.250 nan 0.000 0.510 68 G N 1.926 110.683 108.800 -0.072 0.000 2.136 68 G HA2 -0.271 3.645 3.960 -0.073 0.000 0.242 68 G HA3 -0.271 3.645 3.960 -0.073 0.000 0.242 68 G C -0.553 174.322 174.900 -0.042 0.000 0.989 68 G CA -0.075 44.985 45.100 -0.067 0.000 0.682 68 G HN 0.381 nan 8.290 nan 0.000 0.522 69 E N -0.784 119.369 120.200 -0.078 0.000 2.259 69 E HA 0.469 4.775 4.350 -0.073 0.000 0.281 69 E C -0.070 176.484 176.600 -0.076 0.000 1.027 69 E CA -0.710 55.692 56.400 0.002 0.000 0.838 69 E CB 0.774 30.477 29.700 0.005 0.000 1.066 69 E HN 0.376 nan 8.360 nan 0.000 0.401 70 W N 2.424 123.724 121.300 -0.001 0.000 2.415 70 W HA 0.216 4.831 4.660 -0.075 0.000 0.355 70 W C 0.583 177.103 176.519 0.003 0.000 1.161 70 W CA -0.251 57.096 57.345 0.004 0.000 1.315 70 W CB 0.744 30.205 29.460 0.002 0.000 1.261 70 W HN 0.548 nan 8.180 nan 0.000 0.636 71 N N 0.059 118.924 118.700 0.276 0.000 3.091 71 N HA 0.769 5.465 4.740 -0.073 0.000 0.329 71 N C 0.357 175.969 175.510 0.171 0.000 1.430 71 N CA -0.007 53.142 53.050 0.165 0.000 0.755 71 N CB 0.242 38.784 38.487 0.092 0.000 1.626 71 N HN 0.760 nan 8.380 nan 0.000 0.614 72 G N -0.482 108.373 108.800 0.092 0.000 2.601 72 G HA2 -0.309 3.607 3.960 -0.073 0.000 0.261 72 G HA3 -0.309 3.607 3.960 -0.073 0.000 0.261 72 G C 0.687 175.598 174.900 0.018 0.000 1.289 72 G CA 0.551 45.681 45.100 0.051 0.000 0.920 72 G HN 0.681 nan 8.290 nan 0.000 0.571 73 M N -0.517 119.069 119.600 -0.022 0.000 2.159 73 M HA -0.111 4.325 4.480 -0.073 0.000 0.263 73 M C 2.794 179.060 176.300 -0.056 0.000 1.063 73 M CA 2.025 57.290 55.300 -0.059 0.000 1.110 73 M CB -0.568 31.978 32.600 -0.090 0.000 1.374 73 M HN 0.395 nan 8.290 nan 0.000 0.411 74 V N 0.772 120.673 119.914 -0.021 0.000 2.287 74 V HA -0.329 3.747 4.120 -0.073 0.000 0.248 74 V C 2.338 178.360 176.094 -0.121 0.000 1.053 74 V CA 2.248 64.474 62.300 -0.123 0.000 1.027 74 V CB -0.854 30.876 31.823 -0.155 0.000 0.646 74 V HN 0.497 nan 8.190 nan 0.000 0.447 75 K N -0.119 120.291 120.400 0.017 0.000 2.063 75 K HA -0.235 4.041 4.320 -0.073 0.000 0.208 75 K C 2.151 178.741 176.600 -0.017 0.000 1.048 75 K CA 1.738 58.047 56.287 0.036 0.000 0.928 75 K CB -0.162 32.399 32.500 0.102 0.000 0.713 75 K HN 0.415 nan 8.250 nan 0.000 0.442 76 E N 0.890 121.075 120.200 -0.026 0.000 2.085 76 E HA -0.205 4.101 4.350 -0.073 0.000 0.194 76 E C 2.133 178.710 176.600 -0.040 0.000 0.994 76 E CA 1.210 57.589 56.400 -0.034 0.000 0.801 76 E CB -0.240 29.431 29.700 -0.048 0.000 0.743 76 E HN 0.412 nan 8.360 nan 0.000 0.453 77 L N 0.326 121.504 121.223 -0.076 0.000 2.027 77 L HA -0.131 4.165 4.340 -0.073 0.000 0.206 77 L C 2.619 179.487 176.870 -0.004 0.000 1.074 77 L CA 0.809 55.603 54.840 -0.077 0.000 0.745 77 L CB -0.417 41.542 42.059 -0.167 0.000 0.898 77 L HN 0.068 nan 8.230 nan 0.000 0.433 78 I N 0.108 120.630 120.570 -0.079 0.000 2.208 78 I HA -0.314 3.812 4.170 -0.073 0.000 0.245 78 I C 1.537 177.591 176.117 -0.105 0.000 1.097 78 I CA 1.307 62.550 61.300 -0.094 0.000 1.363 78 I CB -0.319 37.593 38.000 -0.148 0.000 1.051 78 I HN 0.284 nan 8.210 nan 0.000 0.413 79 D N -0.772 119.590 120.400 -0.064 0.000 2.349 79 D HA -0.053 4.543 4.640 -0.073 0.000 0.224 79 D C 0.270 176.557 176.300 -0.022 0.000 1.029 79 D CA 0.436 54.381 54.000 -0.092 0.000 0.879 79 D CB -0.139 40.639 40.800 -0.037 0.000 0.906 79 D HN 0.272 nan 8.370 nan 0.000 0.528 80 H N -0.993 118.041 119.070 -0.060 0.000 2.899 80 H HA -0.160 4.352 4.556 -0.073 0.000 0.282 80 H C 0.993 176.291 175.328 -0.051 0.000 1.198 80 H CA 0.442 56.455 56.048 -0.057 0.000 1.140 80 H CB -1.949 27.787 29.762 -0.043 0.000 1.317 80 H HN 0.299 nan 8.280 nan 0.000 0.375 81 R N -0.607 119.926 120.500 0.055 0.000 2.300 81 R HA 0.537 4.833 4.340 -0.073 0.000 0.199 81 R C 0.654 176.942 176.300 -0.021 0.000 0.920 81 R CA 0.797 56.904 56.100 0.011 0.000 1.046 81 R CB 0.899 31.200 30.300 0.001 0.000 0.984 81 R HN 0.279 nan 8.270 nan 0.000 0.493 82 A N 0.061 122.857 122.820 -0.039 0.000 2.515 82 A HA 0.303 4.580 4.320 -0.073 0.000 0.298 82 A C -0.554 176.958 177.584 -0.121 0.000 1.059 82 A CA -0.814 51.172 52.037 -0.084 0.000 0.698 82 A CB 1.624 20.567 19.000 -0.095 0.000 1.289 82 A HN -0.034 nan 8.150 nan 0.000 0.404 83 D N 0.376 120.673 120.400 -0.172 0.000 2.216 83 D HA 0.151 4.748 4.640 -0.073 0.000 0.208 83 D C 0.129 176.271 176.300 -0.263 0.000 0.960 83 D CA 1.247 55.105 54.000 -0.237 0.000 0.861 83 D CB 0.309 40.912 40.800 -0.329 0.000 0.985 83 D HN 0.456 nan 8.370 nan 0.000 0.493 84 L N 0.042 121.109 121.223 -0.259 0.000 2.409 84 L HA 0.599 4.895 4.340 -0.073 0.000 0.262 84 L C -0.894 175.866 176.870 -0.183 0.000 0.992 84 L CA -1.083 53.614 54.840 -0.239 0.000 0.817 84 L CB 2.453 44.333 42.059 -0.299 0.000 1.350 84 L HN -0.244 nan 8.230 nan 0.000 0.411 85 A N 2.098 124.825 122.820 -0.155 0.000 2.273 85 A HA 0.744 5.020 4.320 -0.073 0.000 0.315 85 A C -0.818 176.727 177.584 -0.064 0.000 1.256 85 A CA -0.455 51.511 52.037 -0.118 0.000 0.851 85 A CB 1.135 20.069 19.000 -0.111 0.000 1.172 85 A HN 0.375 nan 8.150 nan 0.000 0.508 86 V N 2.240 122.102 119.914 -0.087 0.000 2.325 86 V HA 0.756 4.832 4.120 -0.073 0.000 0.280 86 V C 0.266 176.323 176.094 -0.062 0.000 1.016 86 V CA 0.444 62.704 62.300 -0.066 0.000 0.818 86 V CB 0.366 32.099 31.823 -0.150 0.000 1.019 86 V HN 1.424 nan 8.190 nan 0.000 0.434 87 A N 6.406 129.245 122.820 0.032 0.000 2.566 87 A HA 0.848 5.125 4.320 -0.073 0.000 0.290 87 A C -3.070 174.454 177.584 -0.102 0.000 1.071 87 A CA -1.074 50.932 52.037 -0.050 0.000 0.658 87 A CB 1.687 20.624 19.000 -0.105 0.000 1.285 87 A HN 0.416 nan 8.150 nan 0.000 0.427 88 P HA 0.298 nan 4.420 nan 0.000 0.241 88 P C -0.935 175.813 177.300 -0.919 0.000 1.760 88 P CA 0.311 62.570 63.100 -1.401 0.000 1.081 88 P CB -0.345 30.336 31.700 -1.698 0.000 1.975 89 L N 2.576 123.555 121.223 -0.406 0.000 2.298 89 L HA 0.399 4.696 4.340 -0.073 0.000 0.284 89 L C -0.077 176.863 176.870 0.116 0.000 1.013 89 L CA -0.113 54.746 54.840 0.033 0.000 0.824 89 L CB 1.428 43.626 42.059 0.232 0.000 1.221 89 L HN -0.057 nan 8.230 nan 0.000 0.418 90 T N 6.221 120.832 114.554 0.095 0.000 2.851 90 T HA 0.380 4.686 4.350 -0.073 0.000 0.298 90 T C 0.511 175.052 174.700 -0.265 0.000 0.977 90 T CA 0.024 62.137 62.100 0.022 0.000 1.126 90 T CB 0.106 68.977 68.868 0.005 0.000 0.916 90 T HN 0.417 nan 8.240 nan 0.000 0.529 91 I N 4.555 124.800 120.570 -0.541 0.000 2.494 91 I HA 0.184 4.311 4.170 -0.073 0.000 0.289 91 I C 1.115 176.962 176.117 -0.449 0.000 1.106 91 I CA -0.000 60.700 61.300 -0.999 0.000 1.369 91 I CB -0.111 37.418 38.000 -0.785 0.000 1.410 91 I HN 0.689 nan 8.210 nan 0.000 0.523 92 T N 1.802 116.174 114.554 -0.304 0.000 2.906 92 T HA 0.252 4.558 4.350 -0.073 0.000 0.295 92 T C 0.626 175.370 174.700 0.073 0.000 1.061 92 T CA -0.708 61.370 62.100 -0.037 0.000 1.000 92 T CB 1.393 70.295 68.868 0.057 0.000 1.103 92 T HN 0.500 nan 8.240 nan 0.000 0.486 93 Y N 2.398 122.703 120.300 0.008 0.000 2.069 93 Y HA -0.170 4.335 4.550 -0.075 0.000 0.278 93 Y C 2.388 178.346 175.900 0.097 0.000 1.175 93 Y CA 2.442 60.568 58.100 0.042 0.000 1.134 93 Y CB -0.653 37.825 38.460 0.030 0.000 0.965 93 Y HN 0.498 nan 8.280 nan 0.000 0.498 94 V N 0.835 120.861 119.914 0.186 0.000 2.407 94 V HA -0.279 3.797 4.120 -0.073 0.000 0.248 94 V C 2.349 178.559 176.094 0.194 0.000 1.055 94 V CA 2.383 64.787 62.300 0.173 0.000 1.049 94 V CB -0.420 31.596 31.823 0.323 0.000 0.662 94 V HN 0.490 nan 8.190 nan 0.000 0.455 95 R N -0.396 120.228 120.500 0.207 0.000 2.115 95 R HA -0.066 4.230 4.340 -0.073 0.000 0.230 95 R C 2.191 178.526 176.300 0.058 0.000 1.111 95 R CA 1.379 57.538 56.100 0.097 0.000 0.976 95 R CB -0.259 30.220 30.300 0.298 0.000 0.870 95 R HN 0.544 nan 8.270 nan 0.000 0.445 96 E N 0.624 120.892 120.200 0.114 0.000 2.333 96 E HA -0.140 4.166 4.350 -0.073 0.000 0.198 96 E C 1.398 177.958 176.600 -0.066 0.000 1.007 96 E CA 0.687 57.129 56.400 0.069 0.000 0.845 96 E CB 0.165 29.903 29.700 0.063 0.000 0.766 96 E HN 0.157 nan 8.360 nan 0.000 0.507 97 K N 0.297 120.623 120.400 -0.124 0.000 2.288 97 K HA -0.061 4.216 4.320 -0.073 0.000 0.201 97 K C 2.076 178.615 176.600 -0.102 0.000 1.048 97 K CA 0.840 57.056 56.287 -0.119 0.000 0.956 97 K CB 0.035 32.479 32.500 -0.093 0.000 0.746 97 K HN 0.227 nan 8.250 nan 0.000 0.461 98 V N -2.392 117.417 119.914 -0.175 0.000 3.539 98 V HA 0.337 4.413 4.120 -0.073 0.000 0.262 98 V C 0.788 176.710 176.094 -0.286 0.000 1.381 98 V CA -0.409 61.735 62.300 -0.261 0.000 1.060 98 V CB -0.255 31.278 31.823 -0.484 0.000 0.842 98 V HN 0.115 nan 8.190 nan 0.000 0.445 99 I N -2.515 117.883 120.570 -0.287 0.000 3.174 99 I HA 0.786 4.912 4.170 -0.073 0.000 0.313 99 I C -1.429 174.540 176.117 -0.246 0.000 1.155 99 I CA -0.787 60.329 61.300 -0.308 0.000 0.977 99 I CB 2.207 39.925 38.000 -0.469 0.000 1.248 99 I HN -0.176 nan 8.210 nan 0.000 0.453 100 D N 1.392 121.638 120.400 -0.257 0.000 2.326 100 D HA 0.635 5.232 4.640 -0.073 0.000 0.251 100 D C -1.342 174.790 176.300 -0.281 0.000 1.023 100 D CA 0.174 54.090 54.000 -0.141 0.000 0.966 100 D CB 1.869 42.626 40.800 -0.071 0.000 1.156 100 D HN 0.383 nan 8.370 nan 0.000 0.494 101 F N -0.111 119.830 119.950 -0.016 0.000 2.578 101 F HA 0.221 4.709 4.527 -0.065 0.000 0.311 101 F C 0.718 176.535 175.800 0.027 0.000 1.094 101 F CA -0.934 57.071 58.000 0.008 0.000 0.923 101 F CB 1.659 40.663 39.000 0.007 0.000 1.230 101 F HN 0.162 nan 8.300 nan 0.000 0.450 102 S N 1.976 117.829 115.700 0.255 0.000 2.580 102 S HA 0.277 4.703 4.470 -0.073 0.000 0.266 102 S C -0.083 174.629 174.600 0.187 0.000 1.354 102 S CA -0.838 57.480 58.200 0.198 0.000 1.008 102 S CB 0.495 63.818 63.200 0.206 0.000 0.898 102 S HN 0.585 nan 8.310 nan 0.000 0.555 103 K N 1.454 121.932 120.400 0.130 0.000 2.336 103 K HA 0.206 4.482 4.320 -0.073 0.000 0.262 103 K C -2.357 174.299 176.600 0.092 0.000 0.992 103 K CA -1.248 55.090 56.287 0.085 0.000 0.927 103 K CB -0.342 32.197 32.500 0.066 0.000 0.956 103 K HN 0.518 nan 8.250 nan 0.000 0.495 104 P HA -0.023 nan 4.420 nan 0.000 0.271 104 P C -0.163 177.151 177.300 0.024 0.000 1.216 104 P CA 0.028 63.085 63.100 -0.072 0.000 0.776 104 P CB 0.191 31.791 31.700 -0.165 0.000 0.881 105 F N 0.408 120.435 119.950 0.127 0.000 2.754 105 F HA 0.504 4.993 4.527 -0.063 0.000 0.297 105 F C 0.435 176.323 175.800 0.147 0.000 1.122 105 F CA -0.323 57.772 58.000 0.159 0.000 1.400 105 F CB -0.037 39.100 39.000 0.228 0.000 1.117 105 F HN 0.078 nan 8.300 nan 0.000 0.587 106 M N 0.873 120.323 119.600 -0.250 0.000 2.371 106 M HA 0.533 4.969 4.480 -0.073 0.000 0.287 106 M C -1.539 174.550 176.300 -0.352 0.000 1.149 106 M CA -0.178 54.989 55.300 -0.221 0.000 0.929 106 M CB 2.223 34.708 32.600 -0.193 0.000 1.683 106 M HN -0.027 nan 8.290 nan 0.000 0.470 107 T N 5.795 120.182 114.554 -0.279 0.000 2.841 107 T HA 0.883 5.190 4.350 -0.073 0.000 0.283 107 T C -1.140 173.378 174.700 -0.303 0.000 1.000 107 T CA -0.678 61.247 62.100 -0.291 0.000 0.977 107 T CB 0.980 69.736 68.868 -0.186 0.000 0.979 107 T HN 0.744 nan 8.240 nan 0.000 0.446 108 L N -0.190 120.830 121.223 -0.338 0.000 2.479 108 L HA 1.078 5.374 4.340 -0.073 0.000 0.255 108 L C -0.471 176.248 176.870 -0.252 0.000 1.026 108 L CA -1.105 53.557 54.840 -0.297 0.000 0.842 108 L CB 1.968 43.797 42.059 -0.384 0.000 1.444 108 L HN 0.794 nan 8.230 nan 0.000 0.409 109 G N 0.385 109.061 108.800 -0.207 0.000 2.720 109 G HA2 0.604 4.520 3.960 -0.073 0.000 0.295 109 G HA3 0.604 4.520 3.960 -0.073 0.000 0.295 109 G C -1.123 173.653 174.900 -0.205 0.000 1.437 109 G CA -0.983 43.982 45.100 -0.225 0.000 0.886 109 G HN 0.710 nan 8.290 nan 0.000 0.509 110 I N 1.342 121.742 120.570 -0.283 0.000 2.775 110 I HA 0.249 4.375 4.170 -0.073 0.000 0.290 110 I C 0.951 176.972 176.117 -0.161 0.000 1.203 110 I CA 0.953 62.112 61.300 -0.234 0.000 1.433 110 I CB 1.060 38.825 38.000 -0.391 0.000 1.354 110 I HN 0.425 nan 8.210 nan 0.000 0.579 111 S N 5.655 121.314 115.700 -0.068 0.000 2.903 111 S HA 0.704 5.130 4.470 -0.073 0.000 0.314 111 S C -0.891 173.713 174.600 0.005 0.000 1.177 111 S CA -0.703 57.477 58.200 -0.033 0.000 0.859 111 S CB 1.124 64.311 63.200 -0.023 0.000 1.265 111 S HN 0.376 nan 8.310 nan 0.000 0.584 112 I N 2.300 122.876 120.570 0.010 0.000 2.406 112 I HA 0.473 4.599 4.170 -0.073 0.000 0.290 112 I C -1.101 175.049 176.117 0.055 0.000 0.999 112 I CA -0.662 60.646 61.300 0.013 0.000 1.124 112 I CB 1.747 39.727 38.000 -0.033 0.000 1.289 112 I HN 0.375 nan 8.210 nan 0.000 0.441 113 L N 8.264 129.536 121.223 0.081 0.000 2.272 113 L HA 0.559 4.855 4.340 -0.073 0.000 0.289 113 L C -1.361 175.631 176.870 0.203 0.000 1.032 113 L CA 0.084 54.999 54.840 0.124 0.000 0.810 113 L CB 0.608 42.739 42.059 0.121 0.000 1.205 113 L HN 0.513 nan 8.230 nan 0.000 0.422 114 Y N 3.323 123.636 120.300 0.023 0.000 2.744 114 Y HA 0.601 5.106 4.550 -0.075 0.000 0.330 114 Y C -0.470 175.448 175.900 0.031 0.000 1.263 114 Y CA -1.202 56.910 58.100 0.021 0.000 1.065 114 Y CB 1.184 39.644 38.460 -0.001 0.000 1.306 114 Y HN 0.557 nan 8.280 nan 0.000 0.459 115 R N 2.023 122.185 120.500 -0.563 0.000 2.582 115 R HA 0.311 4.607 4.340 -0.073 0.000 0.271 115 R C -0.639 175.592 176.300 -0.115 0.000 1.078 115 R CA -0.256 55.637 56.100 -0.344 0.000 1.127 115 R CB 0.373 30.391 30.300 -0.471 0.000 1.038 115 R HN 0.497 nan 8.270 nan 0.000 0.500 116 K N 0.337 120.706 120.400 -0.052 0.000 2.219 116 K HA 0.268 4.545 4.320 -0.073 0.000 0.258 116 K C 0.494 177.098 176.600 0.008 0.000 1.008 116 K CA 0.659 56.948 56.287 0.004 0.000 0.928 116 K CB 0.700 33.201 32.500 0.002 0.000 0.983 116 K HN 0.793 nan 8.250 nan 0.000 0.484 117 G N 1.209 110.029 108.800 0.033 0.000 2.182 117 G HA2 -0.236 3.680 3.960 -0.073 0.000 0.248 117 G HA3 -0.236 3.680 3.960 -0.073 0.000 0.248 117 G C -0.060 174.871 174.900 0.053 0.000 1.042 117 G CA 0.503 45.622 45.100 0.033 0.000 0.775 117 G HN 0.680 nan 8.290 nan 0.000 0.501 118 T N -2.656 111.953 114.554 0.092 0.000 2.887 118 T HA 0.745 5.051 4.350 -0.073 0.000 0.288 118 T C -0.777 173.979 174.700 0.093 0.000 1.021 118 T CA -0.993 61.184 62.100 0.128 0.000 1.000 118 T CB 2.700 71.739 68.868 0.286 0.000 1.034 118 T HN -0.041 nan 8.240 nan 0.000 0.467 119 P HA 0.049 nan 4.420 nan 0.000 0.228 119 P C 0.388 177.692 177.300 0.008 0.000 1.151 119 P CA 0.183 63.301 63.100 0.029 0.000 0.770 119 P CB -0.030 31.682 31.700 0.019 0.000 0.786 120 I N 1.537 122.109 120.570 0.003 0.000 2.587 120 I HA -0.044 4.083 4.170 -0.073 0.000 0.284 120 I C 1.090 177.180 176.117 -0.043 0.000 1.134 120 I CA 0.962 62.219 61.300 -0.071 0.000 1.410 120 I CB 0.184 38.054 38.000 -0.216 0.000 1.392 120 I HN -0.062 nan 8.210 nan 0.000 0.545 121 D N 2.978 123.345 120.400 -0.056 0.000 2.486 121 D HA 0.068 4.665 4.640 -0.073 0.000 0.243 121 D C 0.167 176.444 176.300 -0.039 0.000 1.146 121 D CA 0.271 54.252 54.000 -0.030 0.000 0.821 121 D CB 0.831 41.621 40.800 -0.017 0.000 1.201 121 D HN 0.616 nan 8.370 nan 0.000 0.525 122 S N -1.533 114.128 115.700 -0.064 0.000 2.656 122 S HA 0.668 5.094 4.470 -0.073 0.000 0.273 122 S C 0.941 175.491 174.600 -0.084 0.000 1.168 122 S CA -0.222 57.947 58.200 -0.052 0.000 0.817 122 S CB 0.998 64.180 63.200 -0.030 0.000 1.146 122 S HN -0.060 nan 8.310 nan 0.000 0.475 123 A N 0.465 123.265 122.820 -0.032 0.000 1.969 123 A HA 0.010 4.286 4.320 -0.073 0.000 0.218 123 A C 1.431 178.969 177.584 -0.076 0.000 1.169 123 A CA 1.989 54.008 52.037 -0.031 0.000 0.635 123 A CB -1.337 17.773 19.000 0.184 0.000 0.810 123 A HN 0.856 nan 8.150 nan 0.000 0.445 124 D N -0.000 120.371 120.400 -0.048 0.000 2.178 124 D HA -0.094 4.503 4.640 -0.073 0.000 0.202 124 D C 1.149 177.386 176.300 -0.104 0.000 0.974 124 D CA 1.188 55.145 54.000 -0.072 0.000 0.841 124 D CB -0.075 40.691 40.800 -0.057 0.000 0.953 124 D HN 0.366 nan 8.370 nan 0.000 0.478 125 D N -0.344 119.985 120.400 -0.118 0.000 2.178 125 D HA -0.058 4.538 4.640 -0.073 0.000 0.202 125 D C 2.093 178.277 176.300 -0.193 0.000 0.974 125 D CA 0.481 54.402 54.000 -0.132 0.000 0.841 125 D CB -0.052 40.675 40.800 -0.123 0.000 0.953 125 D HN 0.265 nan 8.370 nan 0.000 0.478 126 L N 0.522 121.570 121.223 -0.293 0.000 2.068 126 L HA -0.022 4.275 4.340 -0.073 0.000 0.204 126 L C 2.541 179.140 176.870 -0.452 0.000 1.076 126 L CA 0.854 55.416 54.840 -0.465 0.000 0.753 126 L CB -0.406 41.184 42.059 -0.783 0.000 0.910 126 L HN -0.050 nan 8.230 nan 0.000 0.439 127 A N 1.519 124.114 122.820 -0.375 0.000 1.917 127 A HA -0.265 4.012 4.320 -0.073 0.000 0.219 127 A C 2.193 179.725 177.584 -0.087 0.000 1.182 127 A CA 2.346 54.277 52.037 -0.176 0.000 0.633 127 A CB -0.534 18.426 19.000 -0.067 0.000 0.819 127 A HN 0.564 nan 8.150 nan 0.000 0.448 128 K N -0.369 119.975 120.400 -0.093 0.000 2.486 128 K HA 0.019 4.295 4.320 -0.073 0.000 0.194 128 K C 0.519 177.081 176.600 -0.063 0.000 1.033 128 K CA 0.713 56.964 56.287 -0.060 0.000 1.004 128 K CB -0.132 32.337 32.500 -0.051 0.000 0.798 128 K HN 0.693 nan 8.250 nan 0.000 0.495 129 Q N -0.765 118.980 119.800 -0.092 0.000 2.378 129 Q HA 0.416 4.713 4.340 -0.073 0.000 0.276 129 Q C -0.057 175.861 176.000 -0.137 0.000 1.083 129 Q CA -0.864 54.891 55.803 -0.081 0.000 0.856 129 Q CB 1.841 30.541 28.738 -0.063 0.000 1.383 129 Q HN -0.073 nan 8.270 nan 0.000 0.458 130 T N -1.141 113.366 114.554 -0.078 0.000 2.969 130 T HA 0.166 4.472 4.350 -0.073 0.000 0.258 130 T C 0.883 175.619 174.700 0.060 0.000 0.962 130 T CA -0.303 61.764 62.100 -0.054 0.000 0.903 130 T CB 0.219 69.138 68.868 0.085 0.000 1.177 130 T HN 0.423 nan 8.240 nan 0.000 0.511 131 K N 1.612 122.039 120.400 0.045 0.000 2.032 131 K HA 0.062 4.338 4.320 -0.073 0.000 0.209 131 K C 0.761 177.424 176.600 0.105 0.000 1.048 131 K CA 0.967 57.298 56.287 0.072 0.000 0.927 131 K CB -0.268 32.264 32.500 0.053 0.000 0.712 131 K HN 0.395 nan 8.250 nan 0.000 0.441 132 I N 2.119 122.743 120.570 0.091 0.000 2.312 132 I HA 0.086 4.212 4.170 -0.073 0.000 0.291 132 I C 0.500 176.726 176.117 0.181 0.000 1.031 132 I CA -0.373 61.010 61.300 0.138 0.000 1.293 132 I CB 1.058 39.098 38.000 0.067 0.000 1.403 132 I HN 0.065 nan 8.210 nan 0.000 0.484 133 E N 6.467 126.824 120.200 0.262 0.000 2.366 133 E HA 0.276 4.583 4.350 -0.073 0.000 0.266 133 E C -1.505 175.230 176.600 0.226 0.000 1.051 133 E CA -0.320 56.279 56.400 0.332 0.000 0.884 133 E CB 0.887 30.829 29.700 0.404 0.000 1.006 133 E HN 0.494 nan 8.360 nan 0.000 0.417 134 Y N 0.140 120.531 120.300 0.152 0.000 2.571 134 Y HA 0.779 5.287 4.550 -0.070 0.000 0.341 134 Y C -0.185 175.722 175.900 0.010 0.000 1.076 134 Y CA -0.662 57.313 58.100 -0.209 0.000 1.029 134 Y CB 1.507 39.835 38.460 -0.220 0.000 1.308 134 Y HN 0.562 nan 8.280 nan 0.000 0.461 135 G N 0.153 108.975 108.800 0.036 0.000 2.570 135 G HA2 0.800 4.716 3.960 -0.073 0.000 0.310 135 G HA3 0.800 4.716 3.960 -0.073 0.000 0.310 135 G C -1.961 173.028 174.900 0.148 0.000 1.266 135 G CA -0.431 44.764 45.100 0.157 0.000 0.825 135 G HN 1.408 nan 8.290 nan 0.000 0.483 136 A N -1.489 121.445 122.820 0.190 0.000 2.602 136 A HA 0.762 5.039 4.320 -0.073 0.000 0.290 136 A C -0.863 176.828 177.584 0.179 0.000 1.114 136 A CA -0.431 51.713 52.037 0.177 0.000 0.683 136 A CB 1.098 20.202 19.000 0.172 0.000 1.281 136 A HN 1.542 nan 8.150 nan 0.000 0.416 137 V N 1.705 121.711 119.914 0.153 0.000 2.529 137 V HA 0.148 4.224 4.120 -0.073 0.000 0.292 137 V C 1.141 177.309 176.094 0.124 0.000 1.028 137 V CA 0.098 62.473 62.300 0.125 0.000 1.074 137 V CB 0.441 32.325 31.823 0.103 0.000 0.958 137 V HN 0.843 nan 8.190 nan 0.000 0.481 138 R N 4.539 125.105 120.500 0.110 0.000 2.502 138 R HA -0.019 4.277 4.340 -0.073 0.000 0.292 138 R C 0.453 176.812 176.300 0.098 0.000 0.998 138 R CA 0.459 56.626 56.100 0.112 0.000 1.056 138 R CB -0.186 30.165 30.300 0.084 0.000 0.939 138 R HN 0.916 nan 8.270 nan 0.000 0.411 139 D N 1.099 121.564 120.400 0.107 0.000 3.059 139 D HA -0.156 4.440 4.640 -0.073 0.000 0.220 139 D C 0.196 176.533 176.300 0.061 0.000 1.169 139 D CA 1.485 55.531 54.000 0.077 0.000 0.902 139 D CB -1.195 39.643 40.800 0.063 0.000 1.116 139 D HN 0.759 nan 8.370 nan 0.000 0.417 140 G N -0.149 108.695 108.800 0.073 0.000 2.535 140 G HA2 0.407 4.323 3.960 -0.073 0.000 0.303 140 G HA3 0.407 4.323 3.960 -0.073 0.000 0.303 140 G C 1.209 176.140 174.900 0.052 0.000 1.237 140 G CA 0.322 45.456 45.100 0.058 0.000 0.986 140 G HN 0.132 nan 8.290 nan 0.000 0.494 141 S N -0.994 114.726 115.700 0.032 0.000 2.382 141 S HA -0.160 4.266 4.470 -0.073 0.000 0.228 141 S C 2.090 176.730 174.600 0.067 0.000 1.027 141 S CA 2.098 60.314 58.200 0.027 0.000 0.991 141 S CB -0.661 62.534 63.200 -0.008 0.000 0.823 141 S HN 0.476 nan 8.310 nan 0.000 0.469 142 T N 2.264 116.872 114.554 0.090 0.000 2.777 142 T HA 0.056 4.363 4.350 -0.073 0.000 0.266 142 T C 1.756 176.655 174.700 0.332 0.000 1.040 142 T CA 1.417 63.620 62.100 0.172 0.000 1.141 142 T CB -0.394 68.569 68.868 0.159 0.000 0.868 142 T HN 0.373 nan 8.240 nan 0.000 0.444 143 M N 1.025 120.766 119.600 0.235 0.000 2.117 143 M HA -0.156 4.280 4.480 -0.073 0.000 0.262 143 M C 2.177 178.492 176.300 0.025 0.000 1.065 143 M CA 1.618 57.047 55.300 0.216 0.000 1.114 143 M CB -0.595 32.116 32.600 0.186 0.000 1.361 143 M HN 0.219 nan 8.290 nan 0.000 0.408 144 T N 0.593 115.147 114.554 -0.000 0.000 2.746 144 T HA -0.185 4.122 4.350 -0.073 0.000 0.267 144 T C 1.335 175.958 174.700 -0.129 0.000 1.039 144 T CA 1.660 63.697 62.100 -0.106 0.000 1.142 144 T CB -0.636 68.206 68.868 -0.043 0.000 0.866 144 T HN 0.513 nan 8.240 nan 0.000 0.444 145 F N 1.368 121.220 119.950 -0.163 0.000 2.065 145 F HA -0.164 4.330 4.527 -0.055 0.000 0.298 145 F C 1.742 177.345 175.800 -0.330 0.000 1.112 145 F CA 1.391 59.237 58.000 -0.256 0.000 1.212 145 F CB -0.611 38.196 39.000 -0.321 0.000 0.975 145 F HN 0.113 nan 8.300 nan 0.000 0.476 146 F N 0.629 120.484 119.950 -0.159 0.000 2.216 146 F HA -0.144 4.339 4.527 -0.073 0.000 0.300 146 F C 2.515 177.935 175.800 -0.633 0.000 1.085 146 F CA 1.570 59.433 58.000 -0.228 0.000 1.326 146 F CB -0.599 38.492 39.000 0.152 0.000 1.027 146 F HN -0.080 nan 8.300 nan 0.000 0.497 147 K N 1.013 120.868 120.400 -0.909 0.000 2.097 147 K HA -0.126 4.150 4.320 -0.073 0.000 0.205 147 K C 1.650 177.882 176.600 -0.614 0.000 1.050 147 K CA 1.290 56.762 56.287 -1.360 0.000 0.938 147 K CB -0.100 31.691 32.500 -1.182 0.000 0.718 147 K HN 0.244 nan 8.250 nan 0.000 0.442 148 K N 0.555 120.679 120.400 -0.461 0.000 2.400 148 K HA 0.043 4.319 4.320 -0.073 0.000 0.194 148 K C 0.743 177.145 176.600 -0.331 0.000 1.033 148 K CA -0.163 55.931 56.287 -0.322 0.000 1.021 148 K CB 0.338 32.680 32.500 -0.263 0.000 0.808 148 K HN -0.061 nan 8.250 nan 0.000 0.505 149 S N 1.206 116.634 115.700 -0.453 0.000 2.549 149 S HA 0.051 4.477 4.470 -0.073 0.000 0.283 149 S C 0.555 175.046 174.600 -0.182 0.000 1.320 149 S CA 0.060 58.004 58.200 -0.427 0.000 1.058 149 S CB 0.554 63.406 63.200 -0.579 0.000 0.882 149 S HN 0.139 nan 8.310 nan 0.000 0.498 150 K N 3.426 123.744 120.400 -0.137 0.000 2.387 150 K HA 0.299 4.575 4.320 -0.073 0.000 0.203 150 K C -0.398 176.173 176.600 -0.048 0.000 1.030 150 K CA -0.027 56.219 56.287 -0.068 0.000 1.099 150 K CB 0.269 32.730 32.500 -0.065 0.000 0.863 150 K HN 0.581 nan 8.250 nan 0.000 0.529 151 I N 2.137 122.678 120.570 -0.049 0.000 2.396 151 I HA -0.086 4.041 4.170 -0.073 0.000 0.289 151 I C 1.657 177.728 176.117 -0.076 0.000 1.056 151 I CA -0.143 61.114 61.300 -0.072 0.000 1.365 151 I CB 1.436 39.387 38.000 -0.081 0.000 1.407 151 I HN 0.155 nan 8.210 nan 0.000 0.509 152 S N 2.755 118.408 115.700 -0.080 0.000 2.374 152 S HA -0.265 4.161 4.470 -0.073 0.000 0.227 152 S C 1.948 176.526 174.600 -0.036 0.000 1.037 152 S CA 1.952 60.129 58.200 -0.038 0.000 1.024 152 S CB -0.510 62.666 63.200 -0.039 0.000 0.861 152 S HN 0.791 nan 8.310 nan 0.000 0.456 153 T N -0.036 114.425 114.554 -0.154 0.000 2.915 153 T HA 0.018 4.324 4.350 -0.073 0.000 0.269 153 T C 1.283 175.995 174.700 0.019 0.000 1.071 153 T CA 0.945 62.958 62.100 -0.147 0.000 1.132 153 T CB -0.500 68.201 68.868 -0.278 0.000 0.878 153 T HN 0.714 nan 8.240 nan 0.000 0.479 154 Y N 0.324 120.728 120.300 0.173 0.000 2.503 154 Y HA 0.296 4.801 4.550 -0.075 0.000 0.278 154 Y C 2.576 178.691 175.900 0.358 0.000 1.111 154 Y CA -0.002 58.293 58.100 0.326 0.000 1.270 154 Y CB 0.169 38.702 38.460 0.122 0.000 1.063 154 Y HN 0.271 nan 8.280 nan 0.000 0.548 155 E N 1.067 121.458 120.200 0.317 0.000 2.072 155 E HA -0.211 4.095 4.350 -0.073 0.000 0.191 155 E C 1.964 178.751 176.600 0.313 0.000 0.985 155 E CA 0.976 57.551 56.400 0.292 0.000 0.801 155 E CB 0.003 29.798 29.700 0.159 0.000 0.750 155 E HN 0.326 nan 8.360 nan 0.000 0.452 156 K N 0.538 121.085 120.400 0.245 0.000 2.057 156 K HA -0.111 4.166 4.320 -0.073 0.000 0.206 156 K C 2.127 178.909 176.600 0.305 0.000 1.050 156 K CA 1.066 57.482 56.287 0.214 0.000 0.935 156 K CB 0.047 32.631 32.500 0.139 0.000 0.715 156 K HN 0.054 nan 8.250 nan 0.000 0.439 157 M N -0.382 119.461 119.600 0.405 0.000 2.117 157 M HA -0.199 4.237 4.480 -0.073 0.000 0.262 157 M C 2.047 178.635 176.300 0.481 0.000 1.065 157 M CA 1.539 57.148 55.300 0.516 0.000 1.114 157 M CB -0.410 32.494 32.600 0.507 0.000 1.361 157 M HN 0.428 nan 8.290 nan 0.000 0.408 158 W N 1.085 122.571 121.300 0.310 0.000 2.358 158 W HA -0.193 4.424 4.660 -0.072 0.000 0.303 158 W C 2.159 178.766 176.519 0.147 0.000 1.208 158 W CA 1.426 58.902 57.345 0.218 0.000 1.274 158 W CB -0.116 29.495 29.460 0.252 0.000 1.138 158 W HN 0.224 nan 8.180 nan 0.000 0.515 159 A N 0.378 123.212 122.820 0.023 0.000 1.940 159 A HA -0.270 4.007 4.320 -0.073 0.000 0.219 159 A C 1.810 179.310 177.584 -0.140 0.000 1.176 159 A CA 1.711 53.670 52.037 -0.130 0.000 0.631 159 A CB -1.512 17.511 19.000 0.037 0.000 0.814 159 A HN 0.463 nan 8.150 nan 0.000 0.446 160 F N -0.068 119.792 119.950 -0.150 0.000 2.206 160 F HA -0.068 4.416 4.527 -0.073 0.000 0.298 160 F C 2.249 177.861 175.800 -0.313 0.000 1.090 160 F CA 1.801 59.675 58.000 -0.209 0.000 1.323 160 F CB -0.192 38.689 39.000 -0.199 0.000 1.028 160 F HN 0.138 nan 8.300 nan 0.000 0.492 161 M N -0.393 119.052 119.600 -0.260 0.000 2.200 161 M HA -0.141 4.295 4.480 -0.073 0.000 0.265 161 M C 2.385 178.363 176.300 -0.536 0.000 1.066 161 M CA 1.721 56.816 55.300 -0.341 0.000 1.127 161 M CB -0.481 32.074 32.600 -0.076 0.000 1.379 161 M HN 0.285 nan 8.290 nan 0.000 0.420 162 S N -0.122 115.064 115.700 -0.857 0.000 2.387 162 S HA -0.085 4.341 4.470 -0.073 0.000 0.226 162 S C 1.971 176.283 174.600 -0.479 0.000 1.026 162 S CA 1.186 58.862 58.200 -0.874 0.000 0.972 162 S CB -0.703 61.727 63.200 -1.283 0.000 0.814 162 S HN 0.534 nan 8.310 nan 0.000 0.477 163 S N 1.521 116.964 115.700 -0.429 0.000 2.406 163 S HA 0.117 4.543 4.470 -0.073 0.000 0.228 163 S C 1.647 176.058 174.600 -0.316 0.000 1.020 163 S CA 0.470 58.484 58.200 -0.310 0.000 0.965 163 S CB -0.415 62.628 63.200 -0.261 0.000 0.798 163 S HN 0.406 nan 8.310 nan 0.000 0.488 164 R N 1.466 121.708 120.500 -0.430 0.000 2.721 164 R HA 0.326 4.622 4.340 -0.073 0.000 0.296 164 R C 1.885 178.010 176.300 -0.292 0.000 1.174 164 R CA -0.170 55.689 56.100 -0.402 0.000 1.129 164 R CB -0.667 29.249 30.300 -0.640 0.000 1.316 164 R HN 0.404 nan 8.270 nan 0.000 0.571 165 Q N 0.518 120.171 119.800 -0.245 0.000 2.096 165 Q HA -0.290 4.007 4.340 -0.073 0.000 0.208 165 Q C 0.982 176.917 176.000 -0.109 0.000 0.993 165 Q CA 2.026 57.727 55.803 -0.170 0.000 0.862 165 Q CB 0.186 28.840 28.738 -0.140 0.000 0.915 165 Q HN 0.581 nan 8.270 nan 0.000 0.416 166 Q N -0.579 119.157 119.800 -0.106 0.000 2.084 166 Q HA -0.130 4.166 4.340 -0.073 0.000 0.202 166 Q C 2.091 178.045 176.000 -0.078 0.000 0.978 166 Q CA 2.014 57.771 55.803 -0.077 0.000 0.844 166 Q CB 0.049 28.744 28.738 -0.073 0.000 0.898 166 Q HN 0.488 nan 8.270 nan 0.000 0.426 167 S N -0.811 114.828 115.700 -0.102 0.000 2.502 167 S HA 0.219 4.646 4.470 -0.073 0.000 0.228 167 S C 2.044 176.591 174.600 -0.090 0.000 1.061 167 S CA 0.242 58.382 58.200 -0.100 0.000 0.935 167 S CB 0.117 63.257 63.200 -0.100 0.000 0.809 167 S HN 0.304 nan 8.310 nan 0.000 0.510 168 A N 1.771 124.540 122.820 -0.086 0.000 1.929 168 A HA 0.364 4.641 4.320 -0.073 0.000 0.216 168 A C 1.015 178.652 177.584 0.088 0.000 1.176 168 A CA 0.509 52.553 52.037 0.012 0.000 0.628 168 A CB -0.582 18.337 19.000 -0.135 0.000 0.816 168 A HN 0.528 nan 8.150 nan 0.000 0.444 169 L N 1.383 122.622 121.223 0.027 0.000 2.275 169 L HA 0.441 4.737 4.340 -0.073 0.000 0.288 169 L C -0.078 176.819 176.870 0.044 0.000 1.046 169 L CA -0.881 54.003 54.840 0.072 0.000 0.805 169 L CB 1.460 43.565 42.059 0.077 0.000 1.193 169 L HN 0.242 nan 8.230 nan 0.000 0.426 170 V N 0.452 120.407 119.914 0.068 0.000 2.966 170 V HA 0.392 4.468 4.120 -0.073 0.000 0.317 170 V C 0.901 177.023 176.094 0.047 0.000 1.070 170 V CA -0.778 61.543 62.300 0.034 0.000 1.008 170 V CB 1.901 33.743 31.823 0.031 0.000 1.070 170 V HN 0.783 nan 8.190 nan 0.000 0.457 171 K N 1.549 121.968 120.400 0.031 0.000 2.025 171 K HA -0.045 4.231 4.320 -0.073 0.000 0.207 171 K C 0.483 177.112 176.600 0.049 0.000 1.049 171 K CA 1.845 58.153 56.287 0.036 0.000 0.933 171 K CB 0.036 32.551 32.500 0.024 0.000 0.714 171 K HN 1.065 nan 8.250 nan 0.000 0.438 172 N N -3.238 115.493 118.700 0.052 0.000 2.934 172 N HA 0.126 4.822 4.740 -0.073 0.000 0.253 172 N C -0.027 175.526 175.510 0.072 0.000 1.466 172 N CA -0.594 52.493 53.050 0.061 0.000 0.858 172 N CB 1.099 39.619 38.487 0.054 0.000 1.459 172 N HN -0.300 nan 8.380 nan 0.000 0.532 173 S N -0.565 115.181 115.700 0.078 0.000 2.370 173 S HA -0.161 4.266 4.470 -0.073 0.000 0.226 173 S C 0.665 175.317 174.600 0.087 0.000 1.033 173 S CA 1.576 59.830 58.200 0.090 0.000 1.011 173 S CB -0.595 62.658 63.200 0.088 0.000 0.852 173 S HN 0.624 nan 8.310 nan 0.000 0.457 174 D N 0.895 121.338 120.400 0.072 0.000 2.123 174 D HA -0.122 4.474 4.640 -0.073 0.000 0.196 174 D C 1.940 178.273 176.300 0.055 0.000 0.992 174 D CA 0.982 55.021 54.000 0.064 0.000 0.833 174 D CB -0.370 40.462 40.800 0.054 0.000 0.954 174 D HN 0.554 nan 8.370 nan 0.000 0.455 175 E N 0.261 120.488 120.200 0.046 0.000 2.106 175 E HA -0.098 4.208 4.350 -0.073 0.000 0.192 175 E C 2.146 178.761 176.600 0.026 0.000 0.984 175 E CA 1.078 57.493 56.400 0.024 0.000 0.806 175 E CB -0.185 29.522 29.700 0.012 0.000 0.750 175 E HN 0.248 nan 8.360 nan 0.000 0.458 176 G N 1.260 110.102 108.800 0.070 0.000 2.421 176 G HA2 -0.246 3.670 3.960 -0.073 0.000 0.216 176 G HA3 -0.246 3.670 3.960 -0.073 0.000 0.216 176 G C 1.564 176.566 174.900 0.170 0.000 1.171 176 G CA 0.963 46.145 45.100 0.137 0.000 0.775 176 G HN 0.245 nan 8.290 nan 0.000 0.543 177 I N 0.293 120.944 120.570 0.134 0.000 2.226 177 I HA -0.203 3.923 4.170 -0.073 0.000 0.245 177 I C 2.797 178.970 176.117 0.094 0.000 1.100 177 I CA 1.487 62.862 61.300 0.124 0.000 1.374 177 I CB -0.194 37.867 38.000 0.102 0.000 1.057 177 I HN 0.189 nan 8.210 nan 0.000 0.413 178 Q N 0.895 120.732 119.800 0.061 0.000 2.124 178 Q HA -0.162 4.134 4.340 -0.073 0.000 0.202 178 Q C 2.271 178.284 176.000 0.020 0.000 0.977 178 Q CA 1.514 57.337 55.803 0.033 0.000 0.850 178 Q CB -0.025 28.723 28.738 0.016 0.000 0.901 178 Q HN 0.235 nan 8.270 nan 0.000 0.429 179 R N -0.630 119.869 120.500 -0.003 0.000 2.115 179 R HA -0.024 4.272 4.340 -0.073 0.000 0.230 179 R C 2.154 178.508 176.300 0.089 0.000 1.111 179 R CA 1.068 57.120 56.100 -0.079 0.000 0.976 179 R CB -0.518 29.551 30.300 -0.385 0.000 0.870 179 R HN 0.238 nan 8.270 nan 0.000 0.445 180 V N 1.347 121.398 119.914 0.228 0.000 2.307 180 V HA -0.188 3.888 4.120 -0.073 0.000 0.245 180 V C 2.333 178.492 176.094 0.108 0.000 1.045 180 V CA 1.442 63.899 62.300 0.263 0.000 1.024 180 V CB -0.351 31.612 31.823 0.233 0.000 0.651 180 V HN 0.201 nan 8.190 nan 0.000 0.449 181 L N 0.288 121.552 121.223 0.068 0.000 2.376 181 L HA -0.081 4.215 4.340 -0.073 0.000 0.219 181 L C 2.357 179.237 176.870 0.017 0.000 1.133 181 L CA 1.686 56.542 54.840 0.026 0.000 0.816 181 L CB -0.509 41.565 42.059 0.024 0.000 0.933 181 L HN 0.613 nan 8.230 nan 0.000 0.449 182 T N -5.987 108.583 114.554 0.027 0.000 3.026 182 T HA 0.099 4.405 4.350 -0.073 0.000 0.245 182 T C 0.894 175.609 174.700 0.025 0.000 1.004 182 T CA 0.434 62.543 62.100 0.016 0.000 1.069 182 T CB -0.039 68.831 68.868 0.004 0.000 1.005 182 T HN 0.238 nan 8.240 nan 0.000 0.472 183 T N -0.153 114.430 114.554 0.049 0.000 2.927 183 T HA 0.513 4.819 4.350 -0.073 0.000 0.286 183 T C -0.988 173.794 174.700 0.137 0.000 1.040 183 T CA -0.690 61.456 62.100 0.077 0.000 1.010 183 T CB 1.544 70.450 68.868 0.063 0.000 1.177 183 T HN -0.061 nan 8.240 nan 0.000 0.546 184 D N 0.843 121.340 120.400 0.160 0.000 2.498 184 D HA 0.228 4.825 4.640 -0.073 0.000 0.229 184 D C -1.328 175.190 176.300 0.363 0.000 1.188 184 D CA 0.070 54.204 54.000 0.223 0.000 1.028 184 D CB -1.015 39.895 40.800 0.183 0.000 1.087 184 D HN 0.516 nan 8.370 nan 0.000 0.510 185 Y N 1.194 121.646 120.300 0.253 0.000 2.534 185 Y HA 0.588 5.096 4.550 -0.070 0.000 0.345 185 Y C -1.547 174.579 175.900 0.376 0.000 1.031 185 Y CA -1.138 57.120 58.100 0.263 0.000 1.022 185 Y CB 1.639 40.194 38.460 0.158 0.000 1.292 185 Y HN 0.201 nan 8.280 nan 0.000 0.459 186 A N 5.137 127.739 122.820 -0.364 0.000 2.355 186 A HA 0.678 4.954 4.320 -0.073 0.000 0.317 186 A C -2.284 174.954 177.584 -0.577 0.000 1.094 186 A CA -0.673 51.236 52.037 -0.213 0.000 0.764 186 A CB 1.247 20.146 19.000 -0.168 0.000 1.230 186 A HN 0.732 nan 8.150 nan 0.000 0.448 187 L N 3.461 124.586 121.223 -0.164 0.000 2.272 187 L HA 0.469 4.765 4.340 -0.073 0.000 0.289 187 L C -0.921 175.964 176.870 0.025 0.000 1.032 187 L CA -0.504 54.327 54.840 -0.015 0.000 0.810 187 L CB 0.989 43.167 42.059 0.200 0.000 1.205 187 L HN 0.556 nan 8.230 nan 0.000 0.422 188 L N 7.202 128.443 121.223 0.029 0.000 2.369 188 L HA 0.392 4.689 4.340 -0.073 0.000 0.279 188 L C 0.103 177.032 176.870 0.097 0.000 1.108 188 L CA 0.404 55.282 54.840 0.064 0.000 0.852 188 L CB 0.401 42.504 42.059 0.073 0.000 1.169 188 L HN 0.895 nan 8.230 nan 0.000 0.452 189 M N 2.249 121.895 119.600 0.076 0.000 2.721 189 M HA 0.485 4.921 4.480 -0.073 0.000 0.271 189 M C -1.114 175.209 176.300 0.037 0.000 1.259 189 M CA -0.850 54.494 55.300 0.073 0.000 0.835 189 M CB 2.540 35.199 32.600 0.098 0.000 1.689 189 M HN 0.372 nan 8.290 nan 0.000 0.470 190 E N 1.357 121.577 120.200 0.035 0.000 2.392 190 E HA 0.104 4.411 4.350 -0.073 0.000 0.264 190 E C 0.904 177.528 176.600 0.039 0.000 1.024 190 E CA 0.419 56.822 56.400 0.004 0.000 0.903 190 E CB 1.078 30.787 29.700 0.014 0.000 0.963 190 E HN 0.789 nan 8.360 nan 0.000 0.432 191 S N 1.842 117.539 115.700 -0.005 0.000 2.383 191 S HA -0.258 4.168 4.470 -0.073 0.000 0.229 191 S C 1.973 176.628 174.600 0.091 0.000 1.030 191 S CA 1.857 60.067 58.200 0.018 0.000 1.002 191 S CB -0.840 62.334 63.200 -0.043 0.000 0.829 191 S HN 0.727 nan 8.310 nan 0.000 0.467 192 T N 0.682 115.301 114.554 0.108 0.000 2.684 192 T HA -0.113 4.194 4.350 -0.073 0.000 0.267 192 T C 2.020 177.026 174.700 0.510 0.000 1.036 192 T CA 1.761 64.034 62.100 0.290 0.000 1.148 192 T CB -1.144 67.935 68.868 0.351 0.000 0.863 192 T HN 0.435 nan 8.240 nan 0.000 0.436 193 S N 1.371 117.272 115.700 0.335 0.000 2.402 193 S HA 0.133 4.559 4.470 -0.073 0.000 0.229 193 S C 2.027 176.792 174.600 0.275 0.000 1.021 193 S CA 0.881 59.252 58.200 0.284 0.000 0.974 193 S CB -0.504 62.810 63.200 0.189 0.000 0.800 193 S HN 0.463 nan 8.310 nan 0.000 0.484 194 I N 1.565 122.266 120.570 0.218 0.000 2.179 194 I HA -0.203 3.923 4.170 -0.073 0.000 0.242 194 I C 2.481 178.724 176.117 0.209 0.000 1.088 194 I CA 1.276 62.682 61.300 0.177 0.000 1.357 194 I CB -0.357 37.716 38.000 0.121 0.000 1.051 194 I HN 0.299 nan 8.210 nan 0.000 0.409 195 E N -0.096 120.266 120.200 0.270 0.000 2.085 195 E HA -0.286 4.020 4.350 -0.073 0.000 0.194 195 E C 2.066 178.914 176.600 0.413 0.000 0.994 195 E CA 1.556 58.147 56.400 0.318 0.000 0.801 195 E CB -0.227 29.658 29.700 0.307 0.000 0.743 195 E HN 0.459 nan 8.360 nan 0.000 0.453 196 Y N 0.583 121.079 120.300 0.326 0.000 2.181 196 Y HA -0.224 4.279 4.550 -0.078 0.000 0.288 196 Y C 2.078 177.988 175.900 0.017 0.000 1.146 196 Y CA 1.123 59.231 58.100 0.012 0.000 1.164 196 Y CB -0.033 38.272 38.460 -0.258 0.000 0.982 196 Y HN -0.146 nan 8.280 nan 0.000 0.515 197 V N -0.499 119.510 119.914 0.160 0.000 2.379 197 V HA -0.262 3.814 4.120 -0.073 0.000 0.245 197 V C 2.477 178.588 176.094 0.027 0.000 1.044 197 V CA 2.245 64.591 62.300 0.078 0.000 1.036 197 V CB -1.246 30.653 31.823 0.126 0.000 0.664 197 V HN 0.638 nan 8.190 nan 0.000 0.453 198 T N -2.509 112.082 114.554 0.062 0.000 2.915 198 T HA -0.218 4.089 4.350 -0.073 0.000 0.269 198 T C 1.798 176.508 174.700 0.016 0.000 1.071 198 T CA 0.982 63.109 62.100 0.045 0.000 1.132 198 T CB -0.285 68.623 68.868 0.066 0.000 0.878 198 T HN 0.348 nan 8.240 nan 0.000 0.479 199 Q N 0.896 120.697 119.800 0.002 0.000 2.224 199 Q HA 0.074 4.370 4.340 -0.073 0.000 0.203 199 Q C 2.234 178.187 176.000 -0.079 0.000 0.970 199 Q CA 1.150 56.934 55.803 -0.032 0.000 0.865 199 Q CB -0.120 28.597 28.738 -0.036 0.000 0.922 199 Q HN 0.606 nan 8.270 nan 0.000 0.445 200 R N -0.400 120.034 120.500 -0.110 0.000 2.282 200 R HA 0.164 4.460 4.340 -0.073 0.000 0.195 200 R C 0.115 176.383 176.300 -0.052 0.000 0.909 200 R CA 0.072 56.107 56.100 -0.110 0.000 1.039 200 R CB 0.637 30.831 30.300 -0.177 0.000 1.015 200 R HN 0.097 nan 8.270 nan 0.000 0.513 201 N N -0.022 118.661 118.700 -0.029 0.000 2.524 201 N HA 0.113 4.809 4.740 -0.073 0.000 0.261 201 N C -0.422 175.086 175.510 -0.004 0.000 0.998 201 N CA -0.253 52.791 53.050 -0.010 0.000 0.915 201 N CB 1.922 40.411 38.487 0.004 0.000 1.187 201 N HN 0.061 nan 8.380 nan 0.000 0.507 202 C N 0.729 120.025 119.300 -0.007 0.000 2.472 202 C HA 0.034 4.450 4.460 -0.073 0.000 0.278 202 C C 1.943 176.931 174.990 -0.004 0.000 1.447 202 C CA 0.026 59.042 59.018 -0.004 0.000 1.773 202 C CB -0.936 26.801 27.740 -0.005 0.000 1.793 202 C HN 0.662 nan 8.230 nan 0.000 0.544 203 N N 0.471 119.166 118.700 -0.008 0.000 2.422 203 N HA 0.102 4.799 4.740 -0.073 0.000 0.181 203 N C -0.044 175.453 175.510 -0.022 0.000 1.080 203 N CA 0.587 53.626 53.050 -0.017 0.000 0.893 203 N CB 0.200 38.674 38.487 -0.022 0.000 0.973 203 N HN 0.333 nan 8.380 nan 0.000 0.456 204 L N -0.262 120.958 121.223 -0.005 0.000 2.331 204 L HA 0.465 4.762 4.340 -0.073 0.000 0.275 204 L C 0.392 177.279 176.870 0.028 0.000 1.022 204 L CA -0.181 54.664 54.840 0.008 0.000 0.812 204 L CB 1.897 43.972 42.059 0.026 0.000 1.257 204 L HN -0.228 nan 8.230 nan 0.000 0.435 205 T N 1.176 115.759 114.554 0.048 0.000 2.868 205 T HA 0.326 4.633 4.350 -0.073 0.000 0.306 205 T C -1.164 173.586 174.700 0.083 0.000 1.224 205 T CA -0.532 61.605 62.100 0.062 0.000 1.012 205 T CB 1.397 70.299 68.868 0.056 0.000 1.221 205 T HN 0.602 nan 8.240 nan 0.000 0.499 206 Q N 2.648 122.490 119.800 0.071 0.000 2.314 206 Q HA 0.433 4.729 4.340 -0.073 0.000 0.258 206 Q C -0.839 175.197 176.000 0.060 0.000 0.954 206 Q CA -0.496 55.347 55.803 0.066 0.000 0.890 206 Q CB 0.468 29.237 28.738 0.051 0.000 1.210 206 Q HN 0.480 nan 8.270 nan 0.000 0.410 207 I N 4.153 124.754 120.570 0.052 0.000 2.362 207 I HA 0.428 4.554 4.170 -0.073 0.000 0.289 207 I C 0.825 176.943 176.117 0.003 0.000 0.994 207 I CA 0.587 61.904 61.300 0.028 0.000 1.158 207 I CB 0.178 38.185 38.000 0.012 0.000 1.315 207 I HN 0.964 nan 8.210 nan 0.000 0.451 208 G N 5.131 113.931 108.800 0.001 0.000 2.642 208 G HA2 -0.050 3.866 3.960 -0.073 0.000 0.231 208 G HA3 -0.050 3.866 3.960 -0.073 0.000 0.231 208 G C 0.079 174.977 174.900 -0.004 0.000 1.338 208 G CA -0.263 44.835 45.100 -0.004 0.000 0.883 208 G HN 0.957 nan 8.290 nan 0.000 0.570 209 G N -1.493 107.303 108.800 -0.007 0.000 2.782 209 G HA2 0.680 4.596 3.960 -0.073 0.000 0.201 209 G HA3 0.680 4.596 3.960 -0.073 0.000 0.201 209 G C 0.024 174.903 174.900 -0.035 0.000 1.374 209 G CA -0.679 44.410 45.100 -0.018 0.000 1.039 209 G HN 1.008 nan 8.290 nan 0.000 0.576 210 L N 0.631 121.823 121.223 -0.053 0.000 2.305 210 L HA 0.344 4.641 4.340 -0.073 0.000 0.281 210 L C 1.010 177.815 176.870 -0.109 0.000 1.085 210 L CA -0.357 54.426 54.840 -0.095 0.000 0.813 210 L CB 1.720 43.714 42.059 -0.109 0.000 1.157 210 L HN 0.410 nan 8.230 nan 0.000 0.436 211 I N 0.935 121.387 120.570 -0.197 0.000 2.703 211 I HA -0.076 4.050 4.170 -0.073 0.000 0.259 211 I C 0.701 176.581 176.117 -0.395 0.000 1.151 211 I CA 0.768 61.897 61.300 -0.284 0.000 1.470 211 I CB 0.116 37.835 38.000 -0.468 0.000 1.112 211 I HN 0.790 nan 8.210 nan 0.000 0.437 212 D N -1.273 118.843 120.400 -0.473 0.000 2.837 212 D HA 0.366 4.962 4.640 -0.073 0.000 0.294 212 D C -0.681 175.471 176.300 -0.246 0.000 1.158 212 D CA -0.595 53.180 54.000 -0.375 0.000 1.073 212 D CB 1.675 42.114 40.800 -0.603 0.000 1.419 212 D HN -0.189 nan 8.370 nan 0.000 0.584 213 S N -1.319 114.265 115.700 -0.194 0.000 2.572 213 S HA 0.607 5.034 4.470 -0.073 0.000 0.274 213 S C -1.555 172.943 174.600 -0.170 0.000 1.150 213 S CA -0.791 57.307 58.200 -0.171 0.000 0.944 213 S CB 0.547 63.672 63.200 -0.124 0.000 1.071 213 S HN 0.738 nan 8.310 nan 0.000 0.479 214 K N 1.917 122.192 120.400 -0.208 0.000 2.579 214 K HA 0.742 5.018 4.320 -0.073 0.000 0.284 214 K C -0.614 175.811 176.600 -0.293 0.000 0.990 214 K CA -1.171 54.984 56.287 -0.219 0.000 0.880 214 K CB 1.115 33.490 32.500 -0.207 0.000 1.488 214 K HN 0.661 nan 8.250 nan 0.000 0.425 215 G N 0.586 109.209 108.800 -0.294 0.000 2.519 215 G HA2 0.504 4.421 3.960 -0.073 0.000 0.307 215 G HA3 0.504 4.421 3.960 -0.073 0.000 0.307 215 G C -1.639 173.065 174.900 -0.327 0.000 1.266 215 G CA -0.845 44.041 45.100 -0.356 0.000 0.970 215 G HN 0.450 nan 8.290 nan 0.000 0.481 216 Y N 0.288 120.310 120.300 -0.464 0.000 2.313 216 Y HA 0.519 5.043 4.550 -0.043 0.000 0.332 216 Y C 1.074 176.555 175.900 -0.698 0.000 1.071 216 Y CA -0.556 57.197 58.100 -0.579 0.000 1.169 216 Y CB 1.963 39.945 38.460 -0.797 0.000 1.192 216 Y HN 0.665 nan 8.280 nan 0.000 0.487 217 G N 1.538 110.312 108.800 -0.043 0.000 2.658 217 G HA2 0.504 4.420 3.960 -0.073 0.000 0.292 217 G HA3 0.504 4.420 3.960 -0.073 0.000 0.292 217 G C -1.599 173.639 174.900 0.565 0.000 1.320 217 G CA -0.767 44.480 45.100 0.245 0.000 0.933 217 G HN 0.399 nan 8.290 nan 0.000 0.476 218 V N 0.756 120.974 119.914 0.506 0.000 2.455 218 V HA 0.508 4.585 4.120 -0.073 0.000 0.273 218 V C 1.198 177.367 176.094 0.125 0.000 1.045 218 V CA 0.092 62.569 62.300 0.295 0.000 0.976 218 V CB 0.863 32.789 31.823 0.172 0.000 0.993 218 V HN 0.896 nan 8.190 nan 0.000 0.475 219 G N 3.660 112.419 108.800 -0.068 0.000 2.420 219 G HA2 0.609 4.525 3.960 -0.073 0.000 0.284 219 G HA3 0.609 4.525 3.960 -0.073 0.000 0.284 219 G C -0.037 174.682 174.900 -0.302 0.000 1.177 219 G CA 0.123 44.949 45.100 -0.458 0.000 0.841 219 G HN 0.855 nan 8.290 nan 0.000 0.527 220 T N -0.299 114.056 114.554 -0.331 0.000 2.883 220 T HA 0.717 5.023 4.350 -0.073 0.000 0.296 220 T C -3.135 171.432 174.700 -0.222 0.000 1.117 220 T CA -1.845 60.123 62.100 -0.219 0.000 1.006 220 T CB 2.393 71.185 68.868 -0.128 0.000 1.191 220 T HN 0.257 nan 8.240 nan 0.000 0.508 221 P HA 0.283 nan 4.420 nan 0.000 0.270 221 P C -0.050 177.184 177.300 -0.110 0.000 1.223 221 P CA -0.525 62.499 63.100 -0.126 0.000 0.785 221 P CB 0.203 31.811 31.700 -0.154 0.000 0.923 222 I N 1.403 121.927 120.570 -0.077 0.000 2.741 222 I HA 0.004 4.131 4.170 -0.073 0.000 0.288 222 I C 1.632 177.722 176.117 -0.045 0.000 1.192 222 I CA 1.453 62.717 61.300 -0.061 0.000 1.426 222 I CB -0.744 37.228 38.000 -0.047 0.000 1.367 222 I HN 0.750 nan 8.210 nan 0.000 0.563 223 G N 3.929 112.702 108.800 -0.045 0.000 2.176 223 G HA2 -0.287 3.629 3.960 -0.073 0.000 0.253 223 G HA3 -0.287 3.629 3.960 -0.073 0.000 0.253 223 G C 0.502 175.369 174.900 -0.054 0.000 0.979 223 G CA 0.245 45.320 45.100 -0.041 0.000 0.641 223 G HN 0.715 nan 8.290 nan 0.000 0.530 224 S N 1.693 117.358 115.700 -0.059 0.000 2.563 224 S HA 0.362 4.788 4.470 -0.073 0.000 0.294 224 S C 0.060 174.629 174.600 -0.053 0.000 1.279 224 S CA 0.127 58.302 58.200 -0.041 0.000 1.069 224 S CB 1.030 64.224 63.200 -0.009 0.000 0.828 224 S HN 0.297 nan 8.310 nan 0.000 0.497 225 P HA 0.029 nan 4.420 nan 0.000 0.245 225 P C 0.175 177.289 177.300 -0.310 0.000 1.212 225 P CA 0.654 63.618 63.100 -0.227 0.000 0.774 225 P CB -0.115 31.396 31.700 -0.316 0.000 0.999 226 Y N -0.424 119.833 120.300 -0.073 0.000 2.503 226 Y HA 0.134 4.640 4.550 -0.074 0.000 0.278 226 Y C 2.852 178.727 175.900 -0.041 0.000 1.111 226 Y CA 0.091 58.150 58.100 -0.069 0.000 1.270 226 Y CB -0.349 38.023 38.460 -0.146 0.000 1.063 226 Y HN -0.172 nan 8.280 nan 0.000 0.548 227 R N 1.008 121.557 120.500 0.081 0.000 2.080 227 R HA -0.191 4.105 4.340 -0.073 0.000 0.236 227 R C 1.105 177.445 176.300 0.066 0.000 1.137 227 R CA 2.275 58.412 56.100 0.062 0.000 0.943 227 R CB -0.458 29.860 30.300 0.030 0.000 0.846 227 R HN 0.259 nan 8.270 nan 0.000 0.431 228 D N 0.434 120.858 120.400 0.040 0.000 2.178 228 D HA -0.099 4.497 4.640 -0.073 0.000 0.202 228 D C 1.911 178.241 176.300 0.051 0.000 0.974 228 D CA 1.084 55.107 54.000 0.039 0.000 0.841 228 D CB -0.010 40.800 40.800 0.017 0.000 0.953 228 D HN 0.310 nan 8.370 nan 0.000 0.478 229 K N 0.170 120.602 120.400 0.052 0.000 2.057 229 K HA -0.068 4.209 4.320 -0.073 0.000 0.207 229 K C 2.243 178.910 176.600 0.111 0.000 1.049 229 K CA 0.677 57.011 56.287 0.077 0.000 0.931 229 K CB -0.004 32.550 32.500 0.090 0.000 0.714 229 K HN 0.196 nan 8.250 nan 0.000 0.440 230 I N 0.802 121.449 120.570 0.129 0.000 2.353 230 I HA -0.231 3.895 4.170 -0.073 0.000 0.248 230 I C 2.196 178.386 176.117 0.122 0.000 1.119 230 I CA 1.081 62.462 61.300 0.135 0.000 1.417 230 I CB -0.381 37.698 38.000 0.131 0.000 1.078 230 I HN 0.154 nan 8.210 nan 0.000 0.421 231 T N 1.242 115.863 114.554 0.111 0.000 2.665 231 T HA -0.199 4.107 4.350 -0.073 0.000 0.268 231 T C 1.897 176.650 174.700 0.088 0.000 1.035 231 T CA 1.650 63.812 62.100 0.103 0.000 1.151 231 T CB -0.289 68.630 68.868 0.085 0.000 0.862 231 T HN 0.254 nan 8.240 nan 0.000 0.438 232 I N 0.934 121.549 120.570 0.074 0.000 2.315 232 I HA -0.139 3.987 4.170 -0.073 0.000 0.248 232 I C 2.805 178.960 176.117 0.063 0.000 1.117 232 I CA 0.881 62.218 61.300 0.061 0.000 1.404 232 I CB -0.388 37.641 38.000 0.049 0.000 1.071 232 I HN 0.198 nan 8.210 nan 0.000 0.419 233 A N 1.035 123.899 122.820 0.074 0.000 1.898 233 A HA -0.164 4.112 4.320 -0.073 0.000 0.216 233 A C 2.281 179.907 177.584 0.070 0.000 1.181 233 A CA 1.382 53.459 52.037 0.066 0.000 0.620 233 A CB -0.752 18.292 19.000 0.073 0.000 0.819 233 A HN 0.345 nan 8.150 nan 0.000 0.442 234 I N -0.262 120.365 120.570 0.094 0.000 2.163 234 I HA -0.294 3.832 4.170 -0.073 0.000 0.243 234 I C 2.396 178.575 176.117 0.103 0.000 1.085 234 I CA 1.279 62.651 61.300 0.120 0.000 1.347 234 I CB -0.324 37.783 38.000 0.178 0.000 1.044 234 I HN 0.308 nan 8.210 nan 0.000 0.408 235 L N -0.155 121.119 121.223 0.085 0.000 2.046 235 L HA -0.260 4.036 4.340 -0.073 0.000 0.208 235 L C 2.655 179.559 176.870 0.056 0.000 1.077 235 L CA 1.427 56.307 54.840 0.067 0.000 0.747 235 L CB -0.704 41.387 42.059 0.054 0.000 0.896 235 L HN 0.304 nan 8.230 nan 0.000 0.432 236 Q N 0.043 119.874 119.800 0.050 0.000 2.029 236 Q HA -0.262 4.035 4.340 -0.073 0.000 0.209 236 Q C 2.364 178.390 176.000 0.044 0.000 0.999 236 Q CA 1.782 57.610 55.803 0.041 0.000 0.857 236 Q CB -0.381 28.378 28.738 0.036 0.000 0.926 236 Q HN 0.478 nan 8.270 nan 0.000 0.415 237 L N 0.319 121.573 121.223 0.052 0.000 2.079 237 L HA -0.257 4.039 4.340 -0.073 0.000 0.210 237 L C 2.657 179.571 176.870 0.073 0.000 1.081 237 L CA 1.122 55.995 54.840 0.056 0.000 0.752 237 L CB -0.409 41.682 42.059 0.053 0.000 0.896 237 L HN 0.299 nan 8.230 nan 0.000 0.433 238 Q N 0.856 120.706 119.800 0.083 0.000 2.020 238 Q HA -0.235 4.061 4.340 -0.073 0.000 0.202 238 Q C 1.942 177.978 176.000 0.060 0.000 0.982 238 Q CA 1.933 57.787 55.803 0.085 0.000 0.838 238 Q CB -0.155 28.633 28.738 0.083 0.000 0.899 238 Q HN 0.471 nan 8.270 nan 0.000 0.423 239 E N -0.075 120.152 120.200 0.046 0.000 2.150 239 E HA -0.148 4.158 4.350 -0.073 0.000 0.193 239 E C 1.727 178.341 176.600 0.023 0.000 0.985 239 E CA 1.048 57.466 56.400 0.029 0.000 0.814 239 E CB -0.002 29.713 29.700 0.025 0.000 0.752 239 E HN 0.531 nan 8.360 nan 0.000 0.466 240 E N -0.471 119.747 120.200 0.030 0.000 2.482 240 E HA -0.005 4.301 4.350 -0.073 0.000 0.196 240 E C 0.998 177.614 176.600 0.028 0.000 1.047 240 E CA 0.333 56.748 56.400 0.024 0.000 0.869 240 E CB 0.322 30.038 29.700 0.026 0.000 0.836 240 E HN 0.372 nan 8.360 nan 0.000 0.520 241 G N 1.697 110.522 108.800 0.040 0.000 2.157 241 G HA2 -0.333 3.583 3.960 -0.073 0.000 0.248 241 G HA3 -0.333 3.583 3.960 -0.073 0.000 0.248 241 G C 0.863 175.830 174.900 0.111 0.000 0.979 241 G CA 0.604 45.737 45.100 0.056 0.000 0.650 241 G HN 0.227 nan 8.290 nan 0.000 0.529 242 K N -0.322 120.134 120.400 0.092 0.000 2.116 242 K HA 0.254 4.530 4.320 -0.073 0.000 0.203 242 K C 2.535 179.205 176.600 0.117 0.000 1.052 242 K CA 1.046 57.387 56.287 0.090 0.000 0.952 242 K CB -0.136 32.395 32.500 0.053 0.000 0.729 242 K HN 0.439 nan 8.250 nan 0.000 0.446 243 L N 0.194 121.501 121.223 0.139 0.000 2.083 243 L HA -0.229 4.068 4.340 -0.073 0.000 0.209 243 L C 2.603 179.607 176.870 0.223 0.000 1.083 243 L CA 1.503 56.459 54.840 0.194 0.000 0.752 243 L CB -0.656 41.532 42.059 0.215 0.000 0.899 243 L HN 0.315 nan 8.230 nan 0.000 0.433 244 H N 0.209 119.340 119.070 0.102 0.000 2.319 244 H HA -0.189 4.319 4.556 -0.081 0.000 0.299 244 H C 2.383 177.769 175.328 0.097 0.000 1.092 244 H CA 1.984 58.079 56.048 0.079 0.000 1.302 244 H CB 0.043 29.833 29.762 0.047 0.000 1.373 244 H HN 0.122 nan 8.280 nan 0.000 0.497 245 M N -0.596 119.118 119.600 0.191 0.000 2.086 245 M HA -0.193 4.243 4.480 -0.073 0.000 0.261 245 M C 2.633 178.990 176.300 0.096 0.000 1.067 245 M CA 1.840 57.213 55.300 0.121 0.000 1.116 245 M CB -0.286 32.389 32.600 0.124 0.000 1.348 245 M HN 0.414 nan 8.290 nan 0.000 0.407 246 M N 0.385 120.074 119.600 0.149 0.000 2.080 246 M HA -0.262 4.175 4.480 -0.073 0.000 0.260 246 M C 2.178 178.770 176.300 0.486 0.000 1.068 246 M CA 1.849 57.293 55.300 0.240 0.000 1.109 246 M CB -0.144 32.520 32.600 0.105 0.000 1.342 246 M HN 0.039 nan 8.290 nan 0.000 0.405 247 K N 0.438 121.081 120.400 0.405 0.000 2.026 247 K HA -0.219 4.057 4.320 -0.073 0.000 0.208 247 K C 1.690 178.455 176.600 0.276 0.000 1.048 247 K CA 2.126 58.586 56.287 0.289 0.000 0.929 247 K CB -0.412 32.023 32.500 -0.107 0.000 0.713 247 K HN 0.463 nan 8.250 nan 0.000 0.439 248 E N 0.570 120.800 120.200 0.050 0.000 2.058 248 E HA -0.274 4.033 4.350 -0.073 0.000 0.194 248 E C 1.956 178.607 176.600 0.085 0.000 0.997 248 E CA 1.580 57.993 56.400 0.021 0.000 0.801 248 E CB -0.135 29.504 29.700 -0.101 0.000 0.746 248 E HN 0.373 nan 8.360 nan 0.000 0.450 249 K N -0.451 119.966 120.400 0.029 0.000 2.044 249 K HA -0.201 4.075 4.320 -0.073 0.000 0.210 249 K C 1.611 178.036 176.600 -0.292 0.000 1.049 249 K CA 2.097 58.258 56.287 -0.210 0.000 0.927 249 K CB -0.244 32.032 32.500 -0.374 0.000 0.713 249 K HN 0.282 nan 8.250 nan 0.000 0.443 250 W N -1.274 120.202 121.300 0.293 0.000 2.704 250 W HA 0.093 4.706 4.660 -0.079 0.000 0.266 250 W C 1.985 178.648 176.519 0.240 0.000 1.266 250 W CA -0.567 56.935 57.345 0.261 0.000 1.377 250 W CB -0.038 29.593 29.460 0.285 0.000 1.082 250 W HN 0.148 nan 8.180 nan 0.000 0.608 251 W N 1.851 123.310 121.300 0.265 0.000 2.588 251 W HA 0.061 4.695 4.660 -0.044 0.000 0.277 251 W C 1.484 178.003 176.519 0.001 0.000 1.221 251 W CA 0.164 57.619 57.345 0.185 0.000 1.355 251 W CB -0.095 29.455 29.460 0.150 0.000 1.083 251 W HN -0.402 nan 8.180 nan 0.000 0.581 252 R N 2.196 122.812 120.500 0.194 0.000 2.538 252 R HA 0.137 4.433 4.340 -0.073 0.000 0.282 252 R C 0.109 176.397 176.300 -0.020 0.000 1.009 252 R CA 0.990 57.129 56.100 0.066 0.000 1.063 252 R CB -0.071 30.251 30.300 0.036 0.000 0.945 252 R HN -0.028 nan 8.270 nan 0.000 0.414 253 G N 2.501 111.278 108.800 -0.039 0.000 2.736 253 G HA2 0.222 4.139 3.960 -0.073 0.000 0.229 253 G HA3 0.222 4.139 3.960 -0.073 0.000 0.229 253 G C -0.411 174.461 174.900 -0.046 0.000 1.380 253 G CA -0.979 44.076 45.100 -0.074 0.000 1.040 253 G HN 0.737 nan 8.290 nan 0.000 0.568 254 N N 0.000 118.674 118.700 -0.044 0.000 1.763 254 N HA 0.000 4.696 4.740 -0.073 0.000 0.220 254 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 254 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 254 N HN 0.000 nan 8.380 nan 0.000 0.667