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 1twn_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.290 177.300 -0.017 0.000 1.155 10 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 10 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 11 Q N -0.192 119.598 119.800 -0.016 0.000 1.990 11 Q HA -0.049 4.428 4.340 0.227 0.000 0.200 11 Q C -0.227 175.759 176.000 -0.022 0.000 0.980 11 Q CA 1.257 57.049 55.803 -0.017 0.000 0.832 11 Q CB -0.070 28.659 28.738 -0.015 0.000 0.897 11 Q HN 0.421 nan 8.270 nan 0.000 0.427 12 D N 1.335 121.721 120.400 -0.023 0.000 2.458 12 D HA -0.068 4.708 4.640 0.227 0.000 0.243 12 D C 1.046 177.322 176.300 -0.039 0.000 1.146 12 D CA 0.168 54.151 54.000 -0.029 0.000 0.877 12 D CB 1.103 41.889 40.800 -0.024 0.000 1.176 12 D HN 0.306 nan 8.370 nan 0.000 0.461 13 L N 2.857 124.050 121.223 -0.050 0.000 2.013 13 L HA -0.291 4.185 4.340 0.227 0.000 0.212 13 L C 2.366 179.177 176.870 -0.098 0.000 1.073 13 L CA 1.756 56.553 54.840 -0.071 0.000 0.753 13 L CB -0.245 41.768 42.059 -0.076 0.000 0.890 13 L HN 0.437 nan 8.230 nan 0.000 0.432 14 S N -1.283 114.367 115.700 -0.083 0.000 2.383 14 S HA -0.306 4.300 4.470 0.227 0.000 0.229 14 S C 1.784 176.358 174.600 -0.042 0.000 1.030 14 S CA 1.613 59.767 58.200 -0.076 0.000 1.002 14 S CB -0.436 62.762 63.200 -0.003 0.000 0.829 14 S HN 0.603 nan 8.310 nan 0.000 0.467 15 E N 1.306 121.489 120.200 -0.028 0.000 2.152 15 E HA 0.048 4.534 4.350 0.227 0.000 0.192 15 E C 2.131 178.718 176.600 -0.021 0.000 0.983 15 E CA 0.732 57.125 56.400 -0.012 0.000 0.818 15 E CB -0.404 29.289 29.700 -0.011 0.000 0.758 15 E HN 0.687 nan 8.360 nan 0.000 0.467 16 A N 0.830 123.626 122.820 -0.040 0.000 1.898 16 A HA -0.108 4.348 4.320 0.227 0.000 0.216 16 A C 2.117 179.672 177.584 -0.048 0.000 1.181 16 A CA 0.831 52.844 52.037 -0.040 0.000 0.620 16 A CB -0.520 18.453 19.000 -0.045 0.000 0.819 16 A HN 0.264 nan 8.150 nan 0.000 0.442 17 L N -0.578 120.587 121.223 -0.096 0.000 1.994 17 L HA -0.198 4.278 4.340 0.227 0.000 0.208 17 L C 2.647 179.532 176.870 0.025 0.000 1.071 17 L CA 1.964 56.733 54.840 -0.119 0.000 0.745 17 L CB -0.458 41.318 42.059 -0.471 0.000 0.892 17 L HN 0.440 nan 8.230 nan 0.000 0.431 18 K N 0.272 120.710 120.400 0.063 0.000 2.074 18 K HA -0.282 4.174 4.320 0.227 0.000 0.209 18 K C 2.086 178.709 176.600 0.039 0.000 1.048 18 K CA 1.991 58.350 56.287 0.119 0.000 0.926 18 K CB -0.044 32.515 32.500 0.098 0.000 0.713 18 K HN 0.313 nan 8.250 nan 0.000 0.444 19 E N -0.401 119.805 120.200 0.010 0.000 2.072 19 E HA -0.139 4.347 4.350 0.227 0.000 0.190 19 E C 1.735 178.323 176.600 -0.019 0.000 0.982 19 E CA 0.873 57.268 56.400 -0.009 0.000 0.803 19 E CB -0.086 29.607 29.700 -0.011 0.000 0.755 19 E HN 0.415 nan 8.360 nan 0.000 0.453 20 A N 0.519 123.330 122.820 -0.015 0.000 2.015 20 A HA -0.107 4.349 4.320 0.227 0.000 0.219 20 A C 2.232 179.788 177.584 -0.047 0.000 1.163 20 A CA 1.768 53.792 52.037 -0.023 0.000 0.646 20 A CB -0.599 18.393 19.000 -0.013 0.000 0.806 20 A HN 0.436 nan 8.150 nan 0.000 0.448 21 T N -3.466 111.054 114.554 -0.057 0.000 3.122 21 T HA 0.212 4.698 4.350 0.227 0.000 0.250 21 T C 1.395 175.945 174.700 -0.251 0.000 1.067 21 T CA 0.381 62.361 62.100 -0.201 0.000 0.966 21 T CB 0.080 68.823 68.868 -0.208 0.000 1.002 21 T HN 0.405 nan 8.240 nan 0.000 0.542 22 K N 1.384 121.711 120.400 -0.122 0.000 2.032 22 K HA -0.176 4.280 4.320 0.227 0.000 0.209 22 K C 2.299 178.851 176.600 -0.080 0.000 1.048 22 K CA 1.842 58.073 56.287 -0.093 0.000 0.927 22 K CB -0.135 32.331 32.500 -0.057 0.000 0.712 22 K HN 0.580 nan 8.250 nan 0.000 0.441 23 E N 0.672 120.823 120.200 -0.082 0.000 2.038 23 E HA -0.192 4.294 4.350 0.227 0.000 0.195 23 E C 1.936 178.490 176.600 -0.076 0.000 1.000 23 E CA 1.938 58.303 56.400 -0.058 0.000 0.803 23 E CB 0.038 29.710 29.700 -0.047 0.000 0.750 23 E HN 0.202 nan 8.360 nan 0.000 0.448 24 V N -0.736 119.080 119.914 -0.164 0.000 2.515 24 V HA -0.208 4.048 4.120 0.227 0.000 0.250 24 V C 2.559 178.525 176.094 -0.213 0.000 1.058 24 V CA 2.162 64.350 62.300 -0.186 0.000 1.064 24 V CB -0.976 30.701 31.823 -0.244 0.000 0.675 24 V HN 0.392 nan 8.190 nan 0.000 0.461 25 H N 1.197 119.982 119.070 -0.475 0.000 2.387 25 H HA -0.118 4.573 4.556 0.224 0.000 0.299 25 H C 2.218 177.555 175.328 0.016 0.000 1.090 25 H CA 2.226 58.149 56.048 -0.208 0.000 1.332 25 H CB -0.229 29.421 29.762 -0.186 0.000 1.386 25 H HN 0.496 nan 8.280 nan 0.000 0.516 26 T N 0.926 115.562 114.554 0.137 0.000 2.821 26 T HA -0.110 4.376 4.350 0.227 0.000 0.267 26 T C 2.067 176.816 174.700 0.081 0.000 1.046 26 T CA 1.203 63.376 62.100 0.122 0.000 1.139 26 T CB -0.022 68.889 68.868 0.073 0.000 0.871 26 T HN 0.499 nan 8.240 nan 0.000 0.454 27 Q N 0.581 120.419 119.800 0.063 0.000 2.119 27 Q HA 0.022 4.498 4.340 0.227 0.000 0.201 27 Q C 2.709 178.784 176.000 0.126 0.000 0.972 27 Q CA 1.272 57.122 55.803 0.078 0.000 0.847 27 Q CB -0.273 28.504 28.738 0.064 0.000 0.903 27 Q HN 0.536 nan 8.270 nan 0.000 0.433 28 A N 1.503 124.411 122.820 0.146 0.000 1.902 28 A HA -0.231 4.226 4.320 0.227 0.000 0.217 28 A C 1.835 179.513 177.584 0.156 0.000 1.181 28 A CA 1.487 53.672 52.037 0.246 0.000 0.623 28 A CB -0.362 18.791 19.000 0.256 0.000 0.818 28 A HN 0.325 nan 8.150 nan 0.000 0.443 29 E N -0.091 120.146 120.200 0.062 0.000 2.106 29 E HA -0.145 4.341 4.350 0.227 0.000 0.192 29 E C 1.351 177.980 176.600 0.047 0.000 0.984 29 E CA 1.042 57.466 56.400 0.040 0.000 0.806 29 E CB -0.186 29.561 29.700 0.078 0.000 0.750 29 E HN 0.517 nan 8.360 nan 0.000 0.458 30 N N 0.761 119.502 118.700 0.069 0.000 2.457 30 N HA 0.007 4.883 4.740 0.227 0.000 0.180 30 N C 0.140 175.695 175.510 0.075 0.000 1.050 30 N CA 0.383 53.470 53.050 0.062 0.000 0.906 30 N CB -0.090 38.433 38.487 0.060 0.000 0.968 30 N HN 0.041 nan 8.380 nan 0.000 0.445 31 A N 1.177 124.064 122.820 0.111 0.000 2.565 31 A HA -0.079 4.377 4.320 0.227 0.000 0.237 31 A C 1.489 179.139 177.584 0.109 0.000 1.053 31 A CA -0.070 52.059 52.037 0.152 0.000 0.755 31 A CB 0.136 19.310 19.000 0.290 0.000 0.980 31 A HN 0.367 nan 8.150 nan 0.000 0.506 32 E N 1.800 122.072 120.200 0.120 0.000 2.065 32 E HA -0.267 4.219 4.350 0.227 0.000 0.201 32 E C 1.401 178.059 176.600 0.097 0.000 1.016 32 E CA 2.068 58.526 56.400 0.096 0.000 0.818 32 E CB -0.218 29.544 29.700 0.104 0.000 0.749 32 E HN 0.830 nan 8.360 nan 0.000 0.453 33 F N 0.494 120.449 119.950 0.007 0.000 2.095 33 F HA -0.219 4.444 4.527 0.226 0.000 0.298 33 F C 2.218 177.981 175.800 -0.061 0.000 1.104 33 F CA 1.519 59.507 58.000 -0.020 0.000 1.232 33 F CB -0.074 38.920 39.000 -0.009 0.000 0.987 33 F HN 0.100 nan 8.300 nan 0.000 0.475 34 M N -0.229 119.304 119.600 -0.111 0.000 2.319 34 M HA -0.089 4.527 4.480 0.227 0.000 0.265 34 M C 2.186 178.434 176.300 -0.087 0.000 1.068 34 M CA 1.217 56.395 55.300 -0.203 0.000 1.118 34 M CB -0.992 31.424 32.600 -0.306 0.000 1.395 34 M HN 0.171 nan 8.290 nan 0.000 0.435 35 R N 0.319 120.791 120.500 -0.048 0.000 2.070 35 R HA -0.143 4.333 4.340 0.227 0.000 0.233 35 R C 1.850 178.128 176.300 -0.037 0.000 1.137 35 R CA 1.549 57.636 56.100 -0.021 0.000 0.945 35 R CB -0.538 29.761 30.300 -0.001 0.000 0.845 35 R HN 0.385 nan 8.270 nan 0.000 0.430 36 N N 0.375 119.026 118.700 -0.083 0.000 2.149 36 N HA -0.175 4.701 4.740 0.227 0.000 0.188 36 N C 1.400 176.830 175.510 -0.133 0.000 1.019 36 N CA 1.060 54.036 53.050 -0.124 0.000 0.857 36 N CB -0.354 38.021 38.487 -0.187 0.000 0.997 36 N HN 0.078 nan 8.380 nan 0.000 0.426 37 F N 1.753 121.506 119.950 -0.329 0.000 2.075 37 F HA -0.131 4.534 4.527 0.229 0.000 0.297 37 F C 2.190 177.894 175.800 -0.160 0.000 1.113 37 F CA 1.471 59.299 58.000 -0.288 0.000 1.218 37 F CB -0.535 38.260 39.000 -0.342 0.000 0.984 37 F HN 0.100 nan 8.300 nan 0.000 0.472 38 Q N -0.098 119.808 119.800 0.177 0.000 2.084 38 Q HA -0.204 4.272 4.340 0.227 0.000 0.202 38 Q C 1.735 177.766 176.000 0.053 0.000 0.978 38 Q CA 1.585 57.447 55.803 0.098 0.000 0.844 38 Q CB -0.340 28.419 28.738 0.033 0.000 0.898 38 Q HN 0.365 nan 8.270 nan 0.000 0.426 39 K N -0.191 120.218 120.400 0.015 0.000 2.643 39 K HA -0.004 4.452 4.320 0.227 0.000 0.193 39 K C 0.846 177.429 176.600 -0.029 0.000 1.027 39 K CA 0.431 56.711 56.287 -0.011 0.000 1.033 39 K CB -0.064 32.421 32.500 -0.025 0.000 0.827 39 K HN 0.429 nan 8.250 nan 0.000 0.500 40 G N 1.404 110.190 108.800 -0.024 0.000 2.189 40 G HA2 -0.338 3.758 3.960 0.227 0.000 0.267 40 G HA3 -0.338 3.758 3.960 0.227 0.000 0.267 40 G C -0.027 174.792 174.900 -0.135 0.000 0.975 40 G CA 0.100 45.160 45.100 -0.067 0.000 0.644 40 G HN 0.463 nan 8.290 nan 0.000 0.537 41 Q N 0.126 119.841 119.800 -0.141 0.000 2.553 41 Q HA 0.544 5.020 4.340 0.227 0.000 0.221 41 Q C -0.598 175.237 176.000 -0.275 0.000 1.219 41 Q CA -0.087 55.616 55.803 -0.167 0.000 0.955 41 Q CB 1.656 30.324 28.738 -0.118 0.000 1.399 41 Q HN 0.351 nan 8.270 nan 0.000 0.551 42 V N 2.012 121.726 119.914 -0.333 0.000 2.733 42 V HA 0.500 4.756 4.120 0.227 0.000 0.306 42 V C -0.313 175.621 176.094 -0.266 0.000 1.084 42 V CA -0.403 61.633 62.300 -0.439 0.000 0.905 42 V CB 2.370 33.672 31.823 -0.868 0.000 1.010 42 V HN 0.753 nan 8.190 nan 0.000 0.424 43 T N 3.171 117.629 114.554 -0.160 0.000 2.912 43 T HA 0.488 4.974 4.350 0.227 0.000 0.280 43 T C 1.040 175.719 174.700 -0.035 0.000 0.989 43 T CA -0.509 61.545 62.100 -0.076 0.000 0.995 43 T CB 1.448 70.300 68.868 -0.025 0.000 1.077 43 T HN 0.689 nan 8.240 nan 0.000 0.531 44 R N 0.160 120.659 120.500 -0.001 0.000 2.096 44 R HA -0.067 4.409 4.340 0.227 0.000 0.235 44 R C 1.702 178.012 176.300 0.015 0.000 1.127 44 R CA 1.566 57.688 56.100 0.036 0.000 0.968 44 R CB -0.267 30.111 30.300 0.130 0.000 0.861 44 R HN 0.682 nan 8.270 nan 0.000 0.440 45 D N -0.342 120.074 120.400 0.027 0.000 2.144 45 D HA -0.088 4.688 4.640 0.227 0.000 0.200 45 D C 1.878 178.217 176.300 0.065 0.000 0.978 45 D CA 1.472 55.491 54.000 0.032 0.000 0.833 45 D CB -0.316 40.514 40.800 0.049 0.000 0.961 45 D HN 0.367 nan 8.370 nan 0.000 0.470 46 G N 0.101 108.964 108.800 0.105 0.000 2.402 46 G HA2 -0.252 3.844 3.960 0.227 0.000 0.216 46 G HA3 -0.252 3.844 3.960 0.227 0.000 0.216 46 G C 1.459 176.497 174.900 0.230 0.000 1.162 46 G CA 0.051 45.291 45.100 0.233 0.000 0.777 46 G HN 0.202 nan 8.290 nan 0.000 0.539 47 F N 1.362 121.271 119.950 -0.068 0.000 2.234 47 F HA 0.122 4.786 4.527 0.228 0.000 0.299 47 F C 2.624 178.248 175.800 -0.294 0.000 1.087 47 F CA 1.348 59.241 58.000 -0.178 0.000 1.340 47 F CB 0.055 38.815 39.000 -0.401 0.000 1.031 47 F HN 0.025 nan 8.300 nan 0.000 0.500 48 K N 0.077 120.324 120.400 -0.254 0.000 2.057 48 K HA -0.140 4.316 4.320 0.227 0.000 0.207 48 K C 2.104 178.683 176.600 -0.034 0.000 1.049 48 K CA 1.519 57.642 56.287 -0.272 0.000 0.931 48 K CB -0.335 31.996 32.500 -0.282 0.000 0.714 48 K HN 0.318 nan 8.250 nan 0.000 0.440 49 L N 0.758 121.990 121.223 0.016 0.000 2.046 49 L HA -0.177 4.299 4.340 0.227 0.000 0.208 49 L C 2.422 179.278 176.870 -0.023 0.000 1.077 49 L CA 1.039 55.912 54.840 0.054 0.000 0.747 49 L CB -0.603 41.479 42.059 0.040 0.000 0.896 49 L HN 0.137 nan 8.230 nan 0.000 0.432 50 V N -3.780 116.083 119.914 -0.084 0.000 2.427 50 V HA -0.236 4.021 4.120 0.227 0.000 0.248 50 V C 2.475 178.436 176.094 -0.221 0.000 1.051 50 V CA 1.121 63.366 62.300 -0.091 0.000 1.048 50 V CB -0.500 31.340 31.823 0.030 0.000 0.666 50 V HN 0.280 nan 8.190 nan 0.000 0.456 51 M N 1.118 120.490 119.600 -0.380 0.000 2.132 51 M HA 0.048 4.664 4.480 0.227 0.000 0.263 51 M C 2.523 178.712 176.300 -0.185 0.000 1.065 51 M CA 2.177 57.246 55.300 -0.385 0.000 1.122 51 M CB -1.627 30.708 32.600 -0.442 0.000 1.365 51 M HN 0.551 nan 8.290 nan 0.000 0.411 52 A N -0.184 122.600 122.820 -0.060 0.000 1.902 52 A HA -0.120 4.336 4.320 0.227 0.000 0.217 52 A C 2.519 180.120 177.584 0.028 0.000 1.181 52 A CA 2.128 54.151 52.037 -0.022 0.000 0.623 52 A CB -0.829 18.203 19.000 0.053 0.000 0.818 52 A HN 0.473 nan 8.150 nan 0.000 0.443 53 S N 0.067 115.800 115.700 0.054 0.000 2.353 53 S HA -0.153 4.454 4.470 0.227 0.000 0.222 53 S C 1.851 176.438 174.600 -0.022 0.000 1.035 53 S CA 1.624 59.874 58.200 0.085 0.000 1.025 53 S CB -0.572 62.644 63.200 0.026 0.000 0.902 53 S HN 0.512 nan 8.310 nan 0.000 0.440 54 L N -0.005 121.147 121.223 -0.119 0.000 2.042 54 L HA -0.191 4.285 4.340 0.227 0.000 0.210 54 L C 2.387 179.220 176.870 -0.063 0.000 1.076 54 L CA 1.815 56.560 54.840 -0.158 0.000 0.749 54 L CB -0.722 41.076 42.059 -0.434 0.000 0.893 54 L HN 0.359 nan 8.230 nan 0.000 0.432 55 Y N 0.629 120.800 120.300 -0.214 0.000 2.097 55 Y HA -0.333 4.356 4.550 0.232 0.000 0.282 55 Y C 2.611 178.413 175.900 -0.164 0.000 1.152 55 Y CA 2.017 59.995 58.100 -0.203 0.000 1.136 55 Y CB -0.591 37.681 38.460 -0.314 0.000 0.975 55 Y HN 0.201 nan 8.280 nan 0.000 0.498 56 H N -0.518 118.425 119.070 -0.213 0.000 2.353 56 H HA -0.146 4.545 4.556 0.225 0.000 0.300 56 H C 2.330 177.446 175.328 -0.353 0.000 1.090 56 H CA 2.012 57.859 56.048 -0.334 0.000 1.327 56 H CB -0.235 29.454 29.762 -0.121 0.000 1.383 56 H HN 0.344 nan 8.280 nan 0.000 0.508 57 I N -0.231 120.190 120.570 -0.248 0.000 2.179 57 I HA -0.319 3.987 4.170 0.227 0.000 0.242 57 I C 1.647 177.461 176.117 -0.506 0.000 1.088 57 I CA 1.375 62.357 61.300 -0.530 0.000 1.357 57 I CB -0.267 37.259 38.000 -0.791 0.000 1.051 57 I HN 0.263 nan 8.210 nan 0.000 0.409 58 Y N 0.027 120.143 120.300 -0.307 0.000 2.314 58 Y HA -0.147 4.541 4.550 0.230 0.000 0.293 58 Y C 2.457 178.241 175.900 -0.194 0.000 1.129 58 Y CA 0.949 58.923 58.100 -0.210 0.000 1.201 58 Y CB -0.530 37.862 38.460 -0.113 0.000 0.999 58 Y HN -0.095 nan 8.280 nan 0.000 0.541 59 V N -0.457 119.349 119.914 -0.180 0.000 2.295 59 V HA -0.351 3.905 4.120 0.227 0.000 0.246 59 V C 2.460 178.481 176.094 -0.122 0.000 1.049 59 V CA 1.868 64.050 62.300 -0.197 0.000 1.024 59 V CB -1.245 30.333 31.823 -0.409 0.000 0.648 59 V HN 0.451 nan 8.190 nan 0.000 0.447 60 A N -0.333 122.361 122.820 -0.209 0.000 1.873 60 A HA -0.170 4.286 4.320 0.227 0.000 0.215 60 A C 2.144 179.557 177.584 -0.284 0.000 1.186 60 A CA 2.003 53.848 52.037 -0.320 0.000 0.616 60 A CB -0.600 18.061 19.000 -0.567 0.000 0.823 60 A HN 0.451 nan 8.150 nan 0.000 0.442 61 L N 0.336 121.401 121.223 -0.263 0.000 2.017 61 L HA -0.153 4.324 4.340 0.227 0.000 0.208 61 L C 2.057 178.919 176.870 -0.014 0.000 1.073 61 L CA 2.541 57.273 54.840 -0.179 0.000 0.745 61 L CB -0.705 41.198 42.059 -0.260 0.000 0.894 61 L HN 0.528 nan 8.230 nan 0.000 0.432 62 E N -0.862 119.386 120.200 0.080 0.000 2.274 62 E HA -0.211 4.275 4.350 0.227 0.000 0.194 62 E C 1.905 178.564 176.600 0.099 0.000 0.996 62 E CA 0.817 57.323 56.400 0.175 0.000 0.840 62 E CB -0.006 29.849 29.700 0.259 0.000 0.772 62 E HN 0.667 nan 8.360 nan 0.000 0.491 63 E N 1.135 121.365 120.200 0.050 0.000 2.072 63 E HA -0.183 4.303 4.350 0.227 0.000 0.190 63 E C 1.722 178.342 176.600 0.033 0.000 0.982 63 E CA 0.807 57.242 56.400 0.058 0.000 0.803 63 E CB 0.281 30.044 29.700 0.104 0.000 0.755 63 E HN 0.079 nan 8.360 nan 0.000 0.453 64 E N 0.441 120.641 120.200 0.000 0.000 2.208 64 E HA -0.098 4.388 4.350 0.227 0.000 0.193 64 E C 2.161 178.677 176.600 -0.140 0.000 0.988 64 E CA 0.478 56.850 56.400 -0.046 0.000 0.828 64 E CB -0.023 29.635 29.700 -0.069 0.000 0.763 64 E HN 0.453 nan 8.360 nan 0.000 0.478 65 I N 1.291 121.780 120.570 -0.135 0.000 2.252 65 I HA -0.208 4.098 4.170 0.227 0.000 0.245 65 I C 2.128 178.150 176.117 -0.159 0.000 1.102 65 I CA 0.940 62.082 61.300 -0.262 0.000 1.385 65 I CB -0.095 37.913 38.000 0.014 0.000 1.064 65 I HN -0.019 nan 8.210 nan 0.000 0.414 66 E N 0.497 120.684 120.200 -0.023 0.000 2.204 66 E HA -0.213 4.273 4.350 0.227 0.000 0.194 66 E C 2.113 178.656 176.600 -0.095 0.000 0.989 66 E CA 0.716 57.098 56.400 -0.029 0.000 0.824 66 E CB -0.274 29.453 29.700 0.044 0.000 0.756 66 E HN 0.441 nan 8.360 nan 0.000 0.477 67 R N 0.869 121.316 120.500 -0.088 0.000 2.090 67 R HA -0.052 4.424 4.340 0.227 0.000 0.228 67 R C 0.450 176.687 176.300 -0.104 0.000 1.110 67 R CA 1.243 57.296 56.100 -0.078 0.000 0.973 67 R CB 0.098 30.367 30.300 -0.051 0.000 0.869 67 R HN 0.054 nan 8.270 nan 0.000 0.440 68 N N 0.341 118.947 118.700 -0.155 0.000 2.275 68 N HA 0.009 4.885 4.740 0.227 0.000 0.236 68 N C 0.485 175.908 175.510 -0.145 0.000 1.154 68 N CA -0.165 52.807 53.050 -0.130 0.000 0.866 68 N CB 0.861 39.279 38.487 -0.115 0.000 1.093 68 N HN 0.274 nan 8.380 nan 0.000 0.515 69 K N 0.866 121.104 120.400 -0.270 0.000 2.211 69 K HA -0.108 4.349 4.320 0.227 0.000 0.204 69 K C 0.786 177.217 176.600 -0.283 0.000 1.047 69 K CA 1.284 57.286 56.287 -0.474 0.000 0.935 69 K CB 0.042 31.889 32.500 -1.088 0.000 0.728 69 K HN 0.291 nan 8.250 nan 0.000 0.452 70 E N 1.102 121.204 120.200 -0.163 0.000 2.472 70 E HA 0.038 4.524 4.350 0.227 0.000 0.196 70 E C -0.074 176.509 176.600 -0.028 0.000 1.033 70 E CA -0.261 56.088 56.400 -0.084 0.000 0.886 70 E CB 0.673 30.330 29.700 -0.071 0.000 0.944 70 E HN 0.206 nan 8.360 nan 0.000 0.492 71 S N 2.282 117.979 115.700 -0.006 0.000 2.549 71 S HA 0.054 4.660 4.470 0.227 0.000 0.283 71 S C -1.482 173.146 174.600 0.046 0.000 1.320 71 S CA -1.425 56.790 58.200 0.024 0.000 1.058 71 S CB 0.778 64.001 63.200 0.039 0.000 0.882 71 S HN -0.049 nan 8.310 nan 0.000 0.498 72 P HA -0.045 nan 4.420 nan 0.000 0.231 72 P C 1.224 178.544 177.300 0.034 0.000 1.158 72 P CA 0.746 63.859 63.100 0.021 0.000 0.763 72 P CB -0.337 31.368 31.700 0.009 0.000 0.805 73 V N -6.574 113.382 119.914 0.070 0.000 3.541 73 V HA 0.151 4.407 4.120 0.227 0.000 0.267 73 V C 1.601 177.793 176.094 0.163 0.000 1.213 73 V CA 0.804 63.160 62.300 0.093 0.000 1.149 73 V CB -1.250 30.635 31.823 0.104 0.000 0.822 73 V HN -0.046 nan 8.190 nan 0.000 0.462 74 F N 0.007 119.963 119.950 0.011 0.000 2.767 74 F HA 0.602 5.190 4.527 0.101 0.000 0.329 74 F C 2.281 178.092 175.800 0.019 0.000 0.912 74 F CA 0.523 58.543 58.000 0.034 0.000 1.115 74 F CB 0.121 39.153 39.000 0.053 0.000 0.936 74 F HN 0.070 nan 8.300 nan 0.000 0.624 75 A N 1.698 124.593 122.820 0.125 0.000 1.944 75 A HA -0.264 4.192 4.320 0.227 0.000 0.222 75 A C -0.432 177.108 177.584 -0.074 0.000 1.237 75 A CA 2.722 54.786 52.037 0.045 0.000 0.668 75 A CB -2.256 16.749 19.000 0.007 0.000 0.830 75 A HN 0.380 nan 8.150 nan 0.000 0.471 76 P HA -0.112 nan 4.420 nan 0.000 0.217 76 P C 1.069 178.182 177.300 -0.310 0.000 1.148 76 P CA 1.870 64.852 63.100 -0.196 0.000 0.828 76 P CB -0.171 31.431 31.700 -0.163 0.000 0.783 77 V N -6.093 113.557 119.914 -0.440 0.000 3.177 77 V HA 0.232 4.488 4.120 0.227 0.000 0.342 77 V C 0.040 176.002 176.094 -0.220 0.000 1.379 77 V CA -0.763 61.264 62.300 -0.455 0.000 1.191 77 V CB -1.583 29.808 31.823 -0.721 0.000 1.167 77 V HN -0.066 nan 8.190 nan 0.000 0.471 78 Y N 1.903 121.979 120.300 -0.375 0.000 2.504 78 Y HA 0.631 5.312 4.550 0.219 0.000 0.351 78 Y C -0.697 175.007 175.900 -0.328 0.000 0.988 78 Y CA -1.922 56.155 58.100 -0.039 0.000 1.239 78 Y CB 0.481 38.987 38.460 0.078 0.000 1.128 78 Y HN 0.288 nan 8.280 nan 0.000 0.525 79 F N 8.932 128.831 119.950 -0.085 0.000 2.622 79 F HA 0.318 4.975 4.527 0.217 0.000 0.338 79 F C -1.620 174.049 175.800 -0.218 0.000 1.334 79 F CA -2.061 55.880 58.000 -0.098 0.000 1.179 79 F CB 0.779 39.921 39.000 0.236 0.000 1.471 79 F HN 0.390 nan 8.300 nan 0.000 0.576 80 P HA -0.217 nan 4.420 nan 0.000 0.214 80 P C 1.161 178.490 177.300 0.050 0.000 1.163 80 P CA 1.816 64.789 63.100 -0.212 0.000 0.889 80 P CB 0.557 32.028 31.700 -0.382 0.000 0.790 81 E N 0.191 120.418 120.200 0.045 0.000 2.072 81 E HA -0.146 4.340 4.350 0.227 0.000 0.191 81 E C 2.034 178.722 176.600 0.146 0.000 0.985 81 E CA 1.121 57.612 56.400 0.151 0.000 0.801 81 E CB -0.538 29.209 29.700 0.078 0.000 0.750 81 E HN 0.355 nan 8.360 nan 0.000 0.452 82 E N 0.318 120.553 120.200 0.058 0.000 2.106 82 E HA -0.038 4.448 4.350 0.227 0.000 0.192 82 E C 1.993 178.491 176.600 -0.171 0.000 0.984 82 E CA 0.711 57.035 56.400 -0.126 0.000 0.806 82 E CB 0.008 29.533 29.700 -0.292 0.000 0.750 82 E HN 0.194 nan 8.360 nan 0.000 0.458 83 L N 0.243 121.405 121.223 -0.101 0.000 2.642 83 L HA 0.119 4.595 4.340 0.227 0.000 0.233 83 L C 0.656 177.518 176.870 -0.014 0.000 1.077 83 L CA -0.311 54.448 54.840 -0.135 0.000 0.879 83 L CB -0.228 41.470 42.059 -0.601 0.000 1.151 83 L HN 0.269 nan 8.230 nan 0.000 0.495 84 H N 1.134 120.198 119.070 -0.010 0.000 3.125 84 H HA 0.015 4.705 4.556 0.224 0.000 0.310 84 H C 0.098 175.391 175.328 -0.057 0.000 0.980 84 H CA 0.219 56.303 56.048 0.059 0.000 1.422 84 H CB 0.746 30.538 29.762 0.050 0.000 1.432 84 H HN 0.130 nan 8.280 nan 0.000 0.577 85 R N 3.216 123.652 120.500 -0.106 0.000 2.373 85 R HA 0.014 4.490 4.340 0.227 0.000 0.221 85 R C 2.101 178.312 176.300 -0.148 0.000 0.893 85 R CA 0.143 56.029 56.100 -0.356 0.000 1.049 85 R CB -0.046 29.800 30.300 -0.757 0.000 1.119 85 R HN 0.689 nan 8.270 nan 0.000 0.535 86 K N 1.557 121.976 120.400 0.031 0.000 2.020 86 K HA -0.150 4.307 4.320 0.227 0.000 0.212 86 K C 1.908 178.581 176.600 0.122 0.000 1.050 86 K CA 1.975 58.325 56.287 0.105 0.000 0.929 86 K CB -0.098 32.490 32.500 0.146 0.000 0.714 86 K HN 0.068 nan 8.250 nan 0.000 0.443 87 A N 0.870 123.774 122.820 0.141 0.000 1.908 87 A HA -0.155 4.301 4.320 0.227 0.000 0.218 87 A C 2.362 179.961 177.584 0.025 0.000 1.181 87 A CA 2.139 54.243 52.037 0.112 0.000 0.627 87 A CB -0.987 18.107 19.000 0.158 0.000 0.818 87 A HN 0.561 nan 8.150 nan 0.000 0.445 88 A N -0.450 122.340 122.820 -0.049 0.000 1.902 88 A HA -0.058 4.398 4.320 0.227 0.000 0.217 88 A C 2.171 179.730 177.584 -0.042 0.000 1.181 88 A CA 1.576 53.561 52.037 -0.086 0.000 0.623 88 A CB -0.573 18.307 19.000 -0.199 0.000 0.818 88 A HN 0.483 nan 8.150 nan 0.000 0.443 89 L N -0.905 120.304 121.223 -0.023 0.000 2.109 89 L HA -0.163 4.313 4.340 0.227 0.000 0.207 89 L C 2.555 179.312 176.870 -0.189 0.000 1.086 89 L CA 1.337 56.145 54.840 -0.053 0.000 0.760 89 L CB -0.494 41.568 42.059 0.004 0.000 0.910 89 L HN 0.465 nan 8.230 nan 0.000 0.437 90 E N -0.453 119.663 120.200 -0.140 0.000 2.051 90 E HA -0.245 4.241 4.350 0.227 0.000 0.192 90 E C 2.283 178.643 176.600 -0.400 0.000 0.991 90 E CA 1.014 57.203 56.400 -0.352 0.000 0.799 90 E CB -0.032 29.701 29.700 0.056 0.000 0.748 90 E HN 0.432 nan 8.360 nan 0.000 0.449 91 Q N 0.827 120.533 119.800 -0.157 0.000 2.061 91 Q HA -0.193 4.283 4.340 0.227 0.000 0.204 91 Q C 1.837 177.775 176.000 -0.103 0.000 0.984 91 Q CA 1.335 57.078 55.803 -0.099 0.000 0.846 91 Q CB -0.342 28.370 28.738 -0.044 0.000 0.902 91 Q HN 0.315 nan 8.270 nan 0.000 0.421 92 D N 0.508 120.875 120.400 -0.055 0.000 2.097 92 D HA -0.098 4.678 4.640 0.227 0.000 0.195 92 D C 2.139 178.547 176.300 0.181 0.000 0.989 92 D CA 0.736 54.815 54.000 0.131 0.000 0.827 92 D CB -0.245 40.696 40.800 0.235 0.000 0.966 92 D HN 0.183 nan 8.370 nan 0.000 0.456 93 L N 0.529 121.643 121.223 -0.181 0.000 2.201 93 L HA -0.089 4.387 4.340 0.227 0.000 0.212 93 L C 2.404 179.052 176.870 -0.371 0.000 1.105 93 L CA 0.757 55.430 54.840 -0.279 0.000 0.775 93 L CB -0.319 41.217 42.059 -0.871 0.000 0.913 93 L HN -0.023 nan 8.230 nan 0.000 0.440 94 A N -0.261 122.207 122.820 -0.587 0.000 1.969 94 A HA -0.244 4.212 4.320 0.227 0.000 0.218 94 A C 2.096 179.695 177.584 0.025 0.000 1.169 94 A CA 1.355 53.257 52.037 -0.225 0.000 0.635 94 A CB -0.569 18.386 19.000 -0.075 0.000 0.810 94 A HN 0.442 nan 8.150 nan 0.000 0.445 95 F N -1.273 118.599 119.950 -0.131 0.000 2.149 95 F HA 0.003 4.665 4.527 0.226 0.000 0.294 95 F C 1.865 177.545 175.800 -0.199 0.000 1.095 95 F CA 1.133 59.011 58.000 -0.203 0.000 1.276 95 F CB -0.462 38.321 39.000 -0.363 0.000 1.023 95 F HN 0.320 nan 8.300 nan 0.000 0.480 96 W N -1.282 119.945 121.300 -0.123 0.000 2.436 96 W HA -0.118 4.678 4.660 0.227 0.000 0.284 96 W C 1.534 177.850 176.519 -0.338 0.000 1.225 96 W CA 1.102 58.282 57.345 -0.276 0.000 1.271 96 W CB -0.472 28.974 29.460 -0.023 0.000 1.114 96 W HN 0.041 nan 8.180 nan 0.000 0.559 97 Y N -0.589 119.785 120.300 0.123 0.000 2.445 97 Y HA 0.410 5.096 4.550 0.227 0.000 0.247 97 Y C 1.283 177.248 175.900 0.109 0.000 1.129 97 Y CA 0.389 58.567 58.100 0.130 0.000 1.251 97 Y CB 0.398 38.980 38.460 0.205 0.000 1.176 97 Y HN -0.093 nan 8.280 nan 0.000 0.522 98 G N 0.511 109.425 108.800 0.190 0.000 2.710 98 G HA2 -0.195 3.901 3.960 0.227 0.000 0.668 98 G HA3 -0.195 3.901 3.960 0.227 0.000 0.668 98 G C -2.210 172.853 174.900 0.270 0.000 1.320 98 G CA -0.684 44.507 45.100 0.153 0.000 0.860 98 G HN -0.019 nan 8.290 nan 0.000 0.538 99 P HA -0.034 nan 4.420 nan 0.000 0.219 99 P C 1.440 178.822 177.300 0.136 0.000 1.146 99 P CA 1.294 64.508 63.100 0.190 0.000 0.808 99 P CB 0.001 31.759 31.700 0.097 0.000 0.779 100 R N -0.836 119.722 120.500 0.097 0.000 2.515 100 R HA 0.092 4.568 4.340 0.227 0.000 0.294 100 R C 1.669 177.937 176.300 -0.053 0.000 1.021 100 R CA -0.255 55.827 56.100 -0.030 0.000 1.081 100 R CB -0.501 29.794 30.300 -0.008 0.000 1.263 100 R HN 0.397 nan 8.270 nan 0.000 0.557 101 W N 1.113 122.409 121.300 -0.007 0.000 2.308 101 W HA -0.259 4.536 4.660 0.225 0.000 0.301 101 W C 0.746 177.162 176.519 -0.173 0.000 1.220 101 W CA 0.807 58.118 57.345 -0.056 0.000 1.240 101 W CB -0.723 28.717 29.460 -0.033 0.000 1.142 101 W HN 0.133 nan 8.180 nan 0.000 0.521 102 Q N 1.019 120.254 119.800 -0.942 0.000 2.170 102 Q HA -0.167 4.309 4.340 0.227 0.000 0.203 102 Q C 1.950 177.726 176.000 -0.374 0.000 0.976 102 Q CA 2.073 57.353 55.803 -0.872 0.000 0.858 102 Q CB -0.294 27.817 28.738 -1.045 0.000 0.907 102 Q HN 0.619 nan 8.270 nan 0.000 0.433 103 E N -0.174 119.869 120.200 -0.262 0.000 2.318 103 E HA -0.073 4.413 4.350 0.227 0.000 0.193 103 E C 1.926 178.484 176.600 -0.069 0.000 0.998 103 E CA 0.930 57.250 56.400 -0.134 0.000 0.859 103 E CB 0.375 30.014 29.700 -0.101 0.000 0.812 103 E HN 0.253 nan 8.360 nan 0.000 0.492 104 V N -0.413 119.467 119.914 -0.057 0.000 3.621 104 V HA 0.190 4.446 4.120 0.227 0.000 0.263 104 V C 1.055 177.101 176.094 -0.080 0.000 1.272 104 V CA -0.412 61.885 62.300 -0.004 0.000 1.080 104 V CB -0.661 31.220 31.823 0.098 0.000 0.816 104 V HN 0.136 nan 8.190 nan 0.000 0.451 105 I N 1.246 121.663 120.570 -0.254 0.000 2.710 105 I HA 0.381 4.687 4.170 0.227 0.000 0.286 105 I C -1.701 174.375 176.117 -0.068 0.000 1.181 105 I CA -1.487 59.540 61.300 -0.454 0.000 1.430 105 I CB -0.147 37.576 38.000 -0.461 0.000 1.367 105 I HN 0.073 nan 8.210 nan 0.000 0.577 106 P HA 0.107 nan 4.420 nan 0.000 0.277 106 P C -1.464 176.018 177.300 0.304 0.000 1.240 106 P CA 0.043 63.231 63.100 0.146 0.000 0.798 106 P CB 0.780 32.562 31.700 0.136 0.000 0.979 107 Y N 1.914 122.228 120.300 0.023 0.000 2.535 107 Y HA 0.248 4.932 4.550 0.224 0.000 0.341 107 Y C -0.092 175.741 175.900 -0.112 0.000 1.041 107 Y CA -0.927 57.076 58.100 -0.161 0.000 1.307 107 Y CB 0.239 38.526 38.460 -0.288 0.000 1.095 107 Y HN 0.378 nan 8.280 nan 0.000 0.534 108 T N 2.512 116.995 114.554 -0.117 0.000 2.849 108 T HA 0.348 4.834 4.350 0.227 0.000 0.284 108 T C -1.994 172.530 174.700 -0.293 0.000 1.004 108 T CA -1.858 60.143 62.100 -0.165 0.000 1.021 108 T CB 1.757 70.590 68.868 -0.059 0.000 1.013 108 T HN 0.269 nan 8.240 nan 0.000 0.527 109 P HA -0.037 nan 4.420 nan 0.000 0.216 109 P C 1.604 178.811 177.300 -0.155 0.000 1.150 109 P CA 1.525 64.511 63.100 -0.191 0.000 0.837 109 P CB -0.277 31.353 31.700 -0.116 0.000 0.786 110 A N -1.367 121.388 122.820 -0.108 0.000 1.969 110 A HA -0.149 4.307 4.320 0.227 0.000 0.218 110 A C 2.125 179.682 177.584 -0.045 0.000 1.169 110 A CA 1.547 53.541 52.037 -0.071 0.000 0.635 110 A CB -1.303 17.664 19.000 -0.055 0.000 0.810 110 A HN 0.116 nan 8.150 nan 0.000 0.445 111 M N -0.937 118.623 119.600 -0.068 0.000 2.156 111 M HA -0.186 4.430 4.480 0.227 0.000 0.264 111 M C 2.349 178.628 176.300 -0.035 0.000 1.067 111 M CA 1.508 56.809 55.300 0.001 0.000 1.131 111 M CB -0.398 32.237 32.600 0.060 0.000 1.368 111 M HN 0.466 nan 8.290 nan 0.000 0.416 112 Q N -0.217 119.419 119.800 -0.272 0.000 2.124 112 Q HA -0.176 4.300 4.340 0.227 0.000 0.202 112 Q C 2.101 178.059 176.000 -0.070 0.000 0.977 112 Q CA 1.275 56.916 55.803 -0.269 0.000 0.850 112 Q CB -0.290 28.171 28.738 -0.461 0.000 0.901 112 Q HN 0.449 nan 8.270 nan 0.000 0.429 113 R N -0.372 120.094 120.500 -0.057 0.000 2.092 113 R HA -0.189 4.287 4.340 0.227 0.000 0.231 113 R C 2.014 178.340 176.300 0.044 0.000 1.119 113 R CA 1.091 57.180 56.100 -0.019 0.000 0.970 113 R CB -0.130 30.145 30.300 -0.042 0.000 0.864 113 R HN 0.250 nan 8.270 nan 0.000 0.440 114 Y N 0.620 120.866 120.300 -0.091 0.000 2.133 114 Y HA -0.140 4.540 4.550 0.216 0.000 0.287 114 Y C 2.102 177.925 175.900 -0.129 0.000 1.134 114 Y CA 1.107 59.145 58.100 -0.103 0.000 1.133 114 Y CB -0.605 37.787 38.460 -0.113 0.000 0.987 114 Y HN -0.174 nan 8.280 nan 0.000 0.502 115 V N 1.006 120.968 119.914 0.079 0.000 2.332 115 V HA -0.338 3.918 4.120 0.227 0.000 0.248 115 V C 2.489 178.564 176.094 -0.031 0.000 1.055 115 V CA 2.369 64.636 62.300 -0.054 0.000 1.038 115 V CB -0.704 31.160 31.823 0.068 0.000 0.651 115 V HN 0.343 nan 8.190 nan 0.000 0.450 116 K N 0.201 120.632 120.400 0.051 0.000 2.057 116 K HA -0.266 4.190 4.320 0.227 0.000 0.207 116 K C 2.334 178.952 176.600 0.030 0.000 1.049 116 K CA 1.817 58.144 56.287 0.067 0.000 0.931 116 K CB -0.135 32.388 32.500 0.038 0.000 0.714 116 K HN 0.235 nan 8.250 nan 0.000 0.440 117 R N 1.140 121.641 120.500 0.001 0.000 2.115 117 R HA 0.007 4.484 4.340 0.227 0.000 0.230 117 R C 2.099 178.324 176.300 -0.125 0.000 1.111 117 R CA 1.189 57.272 56.100 -0.028 0.000 0.976 117 R CB -0.573 29.722 30.300 -0.009 0.000 0.870 117 R HN 0.292 nan 8.270 nan 0.000 0.445 118 L N -0.520 120.574 121.223 -0.215 0.000 2.017 118 L HA -0.203 4.273 4.340 0.227 0.000 0.208 118 L C 2.355 179.086 176.870 -0.232 0.000 1.073 118 L CA 1.430 56.054 54.840 -0.359 0.000 0.745 118 L CB -0.604 41.195 42.059 -0.433 0.000 0.894 118 L HN 0.341 nan 8.230 nan 0.000 0.432 119 H N -0.044 118.974 119.070 -0.087 0.000 2.389 119 H HA -0.109 4.584 4.556 0.228 0.000 0.299 119 H C 2.169 177.470 175.328 -0.045 0.000 1.081 119 H CA 1.200 57.212 56.048 -0.060 0.000 1.345 119 H CB 0.018 29.756 29.762 -0.041 0.000 1.393 119 H HN 0.461 nan 8.280 nan 0.000 0.520 120 E N 0.173 120.418 120.200 0.076 0.000 2.031 120 E HA -0.109 4.377 4.350 0.227 0.000 0.193 120 E C 2.442 179.059 176.600 0.029 0.000 0.994 120 E CA 1.112 57.538 56.400 0.043 0.000 0.800 120 E CB 0.019 29.737 29.700 0.031 0.000 0.752 120 E HN 0.108 nan 8.360 nan 0.000 0.447 121 V N 1.017 120.937 119.914 0.011 0.000 2.255 121 V HA -0.229 4.028 4.120 0.227 0.000 0.247 121 V C 2.394 178.502 176.094 0.023 0.000 1.051 121 V CA 2.126 64.443 62.300 0.028 0.000 1.018 121 V CB -1.037 30.806 31.823 0.033 0.000 0.641 121 V HN 0.444 nan 8.190 nan 0.000 0.445 122 G N -0.465 108.334 108.800 -0.003 0.000 2.422 122 G HA2 -0.226 3.870 3.960 0.227 0.000 0.218 122 G HA3 -0.226 3.870 3.960 0.227 0.000 0.218 122 G C 1.726 176.631 174.900 0.007 0.000 1.146 122 G CA 0.666 45.761 45.100 -0.008 0.000 0.769 122 G HN 0.486 nan 8.290 nan 0.000 0.547 123 R N -0.582 119.932 120.500 0.024 0.000 2.237 123 R HA 0.102 4.578 4.340 0.227 0.000 0.195 123 R C 2.150 178.458 176.300 0.013 0.000 0.956 123 R CA 1.399 57.508 56.100 0.015 0.000 1.029 123 R CB 0.225 30.534 30.300 0.014 0.000 0.972 123 R HN 0.497 nan 8.270 nan 0.000 0.493 124 T N -3.483 111.083 114.554 0.020 0.000 3.009 124 T HA 0.196 4.682 4.350 0.227 0.000 0.267 124 T C 0.534 175.251 174.700 0.028 0.000 0.942 124 T CA -0.339 61.773 62.100 0.020 0.000 0.883 124 T CB 0.550 69.430 68.868 0.019 0.000 1.192 124 T HN 0.025 nan 8.240 nan 0.000 0.524 125 E N 1.595 121.817 120.200 0.036 0.000 4.170 125 E HA 0.249 4.735 4.350 0.227 0.000 0.215 125 E C -2.372 174.266 176.600 0.064 0.000 1.119 125 E CA -1.764 54.666 56.400 0.049 0.000 1.396 125 E CB 1.506 31.240 29.700 0.057 0.000 1.182 125 E HN 0.209 nan 8.360 nan 0.000 0.438 126 P HA -0.296 nan 4.420 nan 0.000 0.218 126 P C 1.405 178.774 177.300 0.115 0.000 1.154 126 P CA 1.345 64.484 63.100 0.065 0.000 0.872 126 P CB 0.161 31.888 31.700 0.045 0.000 0.790 127 E N 0.034 120.295 120.200 0.102 0.000 2.463 127 E HA -0.145 4.341 4.350 0.227 0.000 0.201 127 E C 1.411 178.092 176.600 0.135 0.000 1.045 127 E CA 1.028 57.496 56.400 0.114 0.000 0.872 127 E CB -1.109 28.636 29.700 0.075 0.000 0.797 127 E HN 0.348 nan 8.360 nan 0.000 0.538 128 L N -0.016 121.295 121.223 0.146 0.000 2.640 128 L HA 0.138 4.614 4.340 0.227 0.000 0.230 128 L C 2.053 179.074 176.870 0.252 0.000 1.123 128 L CA -0.252 54.689 54.840 0.168 0.000 0.900 128 L CB -0.090 42.057 42.059 0.148 0.000 1.146 128 L HN 0.044 nan 8.230 nan 0.000 0.484 129 L N 0.085 121.470 121.223 0.269 0.000 2.083 129 L HA -0.159 4.317 4.340 0.227 0.000 0.209 129 L C 2.391 179.563 176.870 0.504 0.000 1.083 129 L CA 1.513 56.547 54.840 0.323 0.000 0.752 129 L CB -0.378 41.779 42.059 0.163 0.000 0.899 129 L HN 0.071 nan 8.230 nan 0.000 0.433 130 V N -0.375 119.853 119.914 0.523 0.000 2.568 130 V HA -0.290 3.966 4.120 0.227 0.000 0.253 130 V C 2.515 178.838 176.094 0.382 0.000 1.072 130 V CA 1.755 64.324 62.300 0.448 0.000 1.084 130 V CB -0.538 31.397 31.823 0.187 0.000 0.676 130 V HN 0.580 nan 8.190 nan 0.000 0.469 131 A N -1.389 121.602 122.820 0.286 0.000 1.898 131 A HA -0.202 4.254 4.320 0.227 0.000 0.216 131 A C 2.106 179.814 177.584 0.207 0.000 1.181 131 A CA 1.700 53.860 52.037 0.206 0.000 0.620 131 A CB -0.803 18.241 19.000 0.074 0.000 0.819 131 A HN 0.742 nan 8.150 nan 0.000 0.442 132 H N -0.740 118.475 119.070 0.243 0.000 2.395 132 H HA 0.068 4.741 4.556 0.196 0.000 0.299 132 H C 2.530 177.958 175.328 0.167 0.000 1.070 132 H CA 1.227 57.373 56.048 0.164 0.000 1.356 132 H CB -0.163 29.665 29.762 0.110 0.000 1.401 132 H HN 0.534 nan 8.280 nan 0.000 0.524 133 A N 0.921 124.010 122.820 0.449 0.000 1.898 133 A HA -0.206 4.250 4.320 0.227 0.000 0.216 133 A C 2.266 180.157 177.584 0.511 0.000 1.181 133 A CA 1.343 53.703 52.037 0.538 0.000 0.620 133 A CB -0.942 18.613 19.000 0.924 0.000 0.819 133 A HN 0.484 nan 8.150 nan 0.000 0.442 134 Y N 1.315 121.846 120.300 0.385 0.000 2.089 134 Y HA -0.212 4.471 4.550 0.222 0.000 0.282 134 Y C 2.546 178.549 175.900 0.172 0.000 1.139 134 Y CA 2.511 60.799 58.100 0.314 0.000 1.123 134 Y CB -0.976 37.654 38.460 0.284 0.000 0.980 134 Y HN 0.270 nan 8.280 nan 0.000 0.493 135 T N 1.656 116.173 114.554 -0.062 0.000 2.665 135 T HA -0.187 4.299 4.350 0.227 0.000 0.268 135 T C 1.979 176.521 174.700 -0.262 0.000 1.035 135 T CA 1.800 63.718 62.100 -0.304 0.000 1.151 135 T CB -0.200 68.516 68.868 -0.253 0.000 0.862 135 T HN 0.289 nan 8.240 nan 0.000 0.438 136 R N -0.263 120.142 120.500 -0.157 0.000 2.056 136 R HA 0.010 4.486 4.340 0.227 0.000 0.227 136 R C 2.415 178.706 176.300 -0.015 0.000 1.149 136 R CA 1.299 57.303 56.100 -0.159 0.000 0.937 136 R CB -0.862 29.196 30.300 -0.404 0.000 0.835 136 R HN 0.429 nan 8.270 nan 0.000 0.430 137 Y N 0.957 121.325 120.300 0.113 0.000 2.097 137 Y HA -0.194 4.483 4.550 0.212 0.000 0.282 137 Y C 2.333 178.154 175.900 -0.131 0.000 1.152 137 Y CA 1.007 59.143 58.100 0.060 0.000 1.136 137 Y CB -0.723 37.752 38.460 0.026 0.000 0.975 137 Y HN -0.026 nan 8.280 nan 0.000 0.498 138 L N -0.528 120.659 121.223 -0.062 0.000 2.141 138 L HA -0.043 4.433 4.340 0.227 0.000 0.209 138 L C 2.479 179.287 176.870 -0.103 0.000 1.094 138 L CA 1.795 56.541 54.840 -0.156 0.000 0.763 138 L CB -1.182 40.746 42.059 -0.219 0.000 0.908 138 L HN 0.262 nan 8.230 nan 0.000 0.437 139 G N -1.332 107.415 108.800 -0.089 0.000 2.394 139 G HA2 -0.222 3.874 3.960 0.227 0.000 0.214 139 G HA3 -0.222 3.874 3.960 0.227 0.000 0.214 139 G C 1.240 176.191 174.900 0.085 0.000 1.176 139 G CA 0.649 45.757 45.100 0.013 0.000 0.786 139 G HN 0.320 nan 8.290 nan 0.000 0.533 140 D N 0.075 120.552 120.400 0.128 0.000 2.218 140 D HA -0.061 4.715 4.640 0.227 0.000 0.204 140 D C 2.130 178.512 176.300 0.137 0.000 0.976 140 D CA 0.410 54.542 54.000 0.218 0.000 0.853 140 D CB -0.024 40.980 40.800 0.339 0.000 0.939 140 D HN 0.237 nan 8.370 nan 0.000 0.481 141 L N -0.365 120.833 121.223 -0.042 0.000 2.558 141 L HA 0.080 4.556 4.340 0.227 0.000 0.225 141 L C 1.604 178.420 176.870 -0.090 0.000 1.128 141 L CA 0.759 55.455 54.840 -0.239 0.000 0.868 141 L CB 0.240 42.010 42.059 -0.483 0.000 1.006 141 L HN -0.192 nan 8.230 nan 0.000 0.454 142 S N -1.669 114.029 115.700 -0.004 0.000 2.998 142 S HA 0.236 4.842 4.470 0.227 0.000 0.208 142 S C 1.618 176.260 174.600 0.070 0.000 0.876 142 S CA 0.291 58.506 58.200 0.025 0.000 0.836 142 S CB -0.501 62.718 63.200 0.031 0.000 0.817 142 S HN 0.349 nan 8.310 nan 0.000 0.631 143 G N 1.165 110.031 108.800 0.109 0.000 2.448 143 G HA2 0.074 4.170 3.960 0.227 0.000 0.218 143 G HA3 0.074 4.170 3.960 0.227 0.000 0.218 143 G C 1.366 176.343 174.900 0.128 0.000 1.135 143 G CA 0.885 46.056 45.100 0.119 0.000 0.784 143 G HN 0.541 nan 8.290 nan 0.000 0.543 144 G N 1.203 110.115 108.800 0.186 0.000 2.469 144 G HA2 -0.267 3.829 3.960 0.227 0.000 0.220 144 G HA3 -0.267 3.829 3.960 0.227 0.000 0.220 144 G C 1.775 176.850 174.900 0.291 0.000 1.136 144 G CA 1.514 46.808 45.100 0.323 0.000 0.759 144 G HN 0.632 nan 8.290 nan 0.000 0.562 145 Q N 0.714 120.619 119.800 0.176 0.000 2.297 145 Q HA 0.055 4.531 4.340 0.227 0.000 0.204 145 Q C 2.324 178.352 176.000 0.046 0.000 0.962 145 Q CA 1.539 57.410 55.803 0.114 0.000 0.879 145 Q CB -0.870 27.918 28.738 0.084 0.000 0.947 145 Q HN 0.555 nan 8.270 nan 0.000 0.462 146 V N -1.883 118.056 119.914 0.041 0.000 2.488 146 V HA -0.019 4.237 4.120 0.227 0.000 0.246 146 V C 1.966 178.057 176.094 -0.006 0.000 1.046 146 V CA 0.970 63.280 62.300 0.017 0.000 1.053 146 V CB -0.660 31.177 31.823 0.023 0.000 0.679 146 V HN 0.336 nan 8.190 nan 0.000 0.458 147 L N -0.296 120.908 121.223 -0.031 0.000 2.156 147 L HA -0.026 4.450 4.340 0.227 0.000 0.208 147 L C 2.839 179.636 176.870 -0.122 0.000 1.095 147 L CA 1.495 56.283 54.840 -0.086 0.000 0.770 147 L CB -0.699 41.225 42.059 -0.225 0.000 0.914 147 L HN 0.282 nan 8.230 nan 0.000 0.439 148 K N 1.278 121.517 120.400 -0.268 0.000 2.026 148 K HA -0.232 4.224 4.320 0.227 0.000 0.208 148 K C 2.151 178.633 176.600 -0.196 0.000 1.048 148 K CA 1.654 57.664 56.287 -0.462 0.000 0.929 148 K CB -0.019 32.331 32.500 -0.249 0.000 0.713 148 K HN 0.025 nan 8.250 nan 0.000 0.439 149 K N 1.384 121.731 120.400 -0.089 0.000 2.032 149 K HA -0.068 4.388 4.320 0.227 0.000 0.209 149 K C 2.124 178.700 176.600 -0.040 0.000 1.048 149 K CA 1.557 57.815 56.287 -0.049 0.000 0.927 149 K CB -0.471 32.017 32.500 -0.021 0.000 0.712 149 K HN 0.235 nan 8.250 nan 0.000 0.441 150 I N 0.478 121.047 120.570 -0.002 0.000 2.226 150 I HA -0.238 4.069 4.170 0.227 0.000 0.245 150 I C 2.367 178.467 176.117 -0.028 0.000 1.100 150 I CA 1.106 62.422 61.300 0.026 0.000 1.374 150 I CB -0.573 37.511 38.000 0.140 0.000 1.057 150 I HN 0.285 nan 8.210 nan 0.000 0.413 151 A N 1.513 124.321 122.820 -0.019 0.000 1.873 151 A HA -0.303 4.153 4.320 0.227 0.000 0.218 151 A C 2.342 179.777 177.584 -0.247 0.000 1.193 151 A CA 2.281 54.198 52.037 -0.200 0.000 0.629 151 A CB -1.005 17.855 19.000 -0.234 0.000 0.826 151 A HN 0.651 nan 8.150 nan 0.000 0.447 152 Q N -1.294 118.402 119.800 -0.174 0.000 2.124 152 Q HA -0.140 4.336 4.340 0.227 0.000 0.202 152 Q C 1.217 177.159 176.000 -0.096 0.000 0.977 152 Q CA 1.395 57.124 55.803 -0.123 0.000 0.850 152 Q CB -0.302 28.384 28.738 -0.087 0.000 0.901 152 Q HN 0.387 nan 8.270 nan 0.000 0.429 153 K N 0.118 120.467 120.400 -0.085 0.000 2.487 153 K HA 0.165 4.621 4.320 0.227 0.000 0.192 153 K C 1.214 177.768 176.600 -0.078 0.000 1.027 153 K CA 0.822 57.068 56.287 -0.067 0.000 1.054 153 K CB 0.597 33.067 32.500 -0.051 0.000 0.824 153 K HN 0.391 nan 8.250 nan 0.000 0.510 154 A N -0.243 122.510 122.820 -0.112 0.000 2.138 154 A HA 0.102 4.558 4.320 0.227 0.000 0.203 154 A C 1.654 179.160 177.584 -0.130 0.000 1.286 154 A CA -0.021 51.938 52.037 -0.129 0.000 0.929 154 A CB 0.196 19.088 19.000 -0.180 0.000 0.975 154 A HN 0.063 nan 8.150 nan 0.000 0.480 155 L N -0.127 121.013 121.223 -0.139 0.000 2.270 155 L HA 0.101 4.577 4.340 0.227 0.000 0.210 155 L C 0.480 177.343 176.870 -0.012 0.000 1.104 155 L CA 1.596 56.388 54.840 -0.081 0.000 0.804 155 L CB -0.837 41.172 42.059 -0.083 0.000 0.937 155 L HN 0.604 nan 8.230 nan 0.000 0.450 156 D N -0.352 120.030 120.400 -0.030 0.000 2.705 156 D HA -0.226 4.550 4.640 0.227 0.000 0.240 156 D C -0.185 176.117 176.300 0.002 0.000 1.137 156 D CA 0.265 54.255 54.000 -0.017 0.000 0.677 156 D CB -0.937 39.854 40.800 -0.015 0.000 1.049 156 D HN 0.160 nan 8.370 nan 0.000 0.427 157 L N 0.414 121.637 121.223 -0.001 0.000 2.452 157 L HA 0.468 4.944 4.340 0.227 0.000 0.267 157 L C -0.746 176.113 176.870 -0.019 0.000 1.188 157 L CA -1.503 53.338 54.840 0.002 0.000 0.821 157 L CB -0.062 41.970 42.059 -0.044 0.000 1.102 157 L HN 0.191 nan 8.230 nan 0.000 0.470 158 P HA 0.098 nan 4.420 nan 0.000 0.274 158 P C -0.547 176.722 177.300 -0.052 0.000 1.256 158 P CA -0.543 62.550 63.100 -0.013 0.000 0.795 158 P CB 0.740 32.450 31.700 0.017 0.000 1.038 159 S N 0.029 115.701 115.700 -0.048 0.000 3.324 159 S HA 0.052 4.658 4.470 0.227 0.000 0.229 159 S C 1.300 175.855 174.600 -0.075 0.000 1.417 159 S CA -0.171 57.989 58.200 -0.066 0.000 1.211 159 S CB -1.081 62.091 63.200 -0.047 0.000 1.157 159 S HN 0.535 nan 8.310 nan 0.000 0.491 160 S N 0.573 116.209 115.700 -0.106 0.000 2.593 160 S HA 0.275 4.881 4.470 0.227 0.000 0.217 160 S C 1.489 175.993 174.600 -0.159 0.000 0.966 160 S CA 0.167 58.305 58.200 -0.104 0.000 0.914 160 S CB -0.224 62.947 63.200 -0.047 0.000 0.776 160 S HN 0.822 nan 8.310 nan 0.000 0.523 161 G N 0.828 109.513 108.800 -0.191 0.000 2.198 161 G HA2 -0.222 3.874 3.960 0.227 0.000 0.260 161 G HA3 -0.222 3.874 3.960 0.227 0.000 0.260 161 G C -0.296 174.458 174.900 -0.243 0.000 1.025 161 G CA 0.449 45.443 45.100 -0.178 0.000 0.769 161 G HN 0.662 nan 8.290 nan 0.000 0.507 162 E N -2.674 117.257 120.200 -0.448 0.000 2.445 162 E HA 0.612 5.099 4.350 0.227 0.000 0.279 162 E C 0.846 176.877 176.600 -0.948 0.000 1.018 162 E CA -0.620 55.451 56.400 -0.549 0.000 0.816 162 E CB 1.347 30.755 29.700 -0.487 0.000 1.356 162 E HN 1.260 nan 8.360 nan 0.000 0.462 163 G N 0.051 108.502 108.800 -0.581 0.000 2.259 163 G HA2 -0.228 3.868 3.960 0.227 0.000 0.217 163 G HA3 -0.228 3.868 3.960 0.227 0.000 0.217 163 G C 0.374 175.522 174.900 0.413 0.000 1.001 163 G CA 0.076 45.008 45.100 -0.281 0.000 0.627 163 G HN 0.330 nan 8.290 nan 0.000 0.501 164 L N 0.623 121.987 121.223 0.235 0.000 3.358 164 L HA 0.549 5.025 4.340 0.227 0.000 0.301 164 L C 2.265 179.326 176.870 0.320 0.000 1.276 164 L CA 0.434 55.552 54.840 0.463 0.000 1.028 164 L CB 0.584 42.882 42.059 0.398 0.000 1.421 164 L HN 0.262 nan 8.230 nan 0.000 0.604 165 A N 0.464 123.371 122.820 0.146 0.000 1.978 165 A HA -0.250 4.206 4.320 0.227 0.000 0.220 165 A C 1.972 179.514 177.584 -0.070 0.000 1.170 165 A CA 1.423 53.470 52.037 0.016 0.000 0.636 165 A CB -0.496 18.483 19.000 -0.034 0.000 0.810 165 A HN 0.506 nan 8.150 nan 0.000 0.448 166 F N -0.069 119.762 119.950 -0.198 0.000 2.161 166 F HA -0.178 4.483 4.527 0.223 0.000 0.300 166 F C 1.395 176.842 175.800 -0.589 0.000 1.089 166 F CA 1.482 59.195 58.000 -0.478 0.000 1.282 166 F CB -0.345 38.302 39.000 -0.588 0.000 1.010 166 F HN 0.207 nan 8.300 nan 0.000 0.485 167 F N 0.036 119.894 119.950 -0.154 0.000 2.811 167 F HA 0.120 4.785 4.527 0.229 0.000 0.301 167 F C 0.694 176.398 175.800 -0.159 0.000 1.151 167 F CA 0.430 58.332 58.000 -0.163 0.000 1.412 167 F CB -0.686 38.379 39.000 0.109 0.000 1.113 167 F HN -0.285 nan 8.300 nan 0.000 0.579 168 T N 0.452 114.910 114.554 -0.159 0.000 2.809 168 T HA 0.345 4.831 4.350 0.227 0.000 0.284 168 T C -0.786 173.732 174.700 -0.303 0.000 0.992 168 T CA -0.324 61.718 62.100 -0.097 0.000 0.957 168 T CB 0.551 69.393 68.868 -0.045 0.000 0.942 168 T HN -0.232 nan 8.240 nan 0.000 0.439 169 F N 5.643 125.468 119.950 -0.209 0.000 2.351 169 F HA 0.290 4.952 4.527 0.224 0.000 0.362 169 F C -0.927 174.753 175.800 -0.200 0.000 1.131 169 F CA -2.363 55.481 58.000 -0.261 0.000 1.187 169 F CB 1.059 39.873 39.000 -0.311 0.000 1.434 169 F HN 0.414 nan 8.300 nan 0.000 0.553 170 P HA -0.175 nan 4.420 nan 0.000 0.218 170 P C 0.212 177.487 177.300 -0.040 0.000 1.148 170 P CA 1.455 64.521 63.100 -0.057 0.000 0.822 170 P CB 0.240 31.894 31.700 -0.077 0.000 0.784 171 N N -0.563 118.107 118.700 -0.051 0.000 2.314 171 N HA 0.187 5.063 4.740 0.227 0.000 0.200 171 N C 0.167 175.630 175.510 -0.079 0.000 1.135 171 N CA -0.138 52.886 53.050 -0.042 0.000 0.835 171 N CB 0.001 38.476 38.487 -0.020 0.000 0.989 171 N HN 0.209 nan 8.380 nan 0.000 0.478 172 I N 0.646 121.156 120.570 -0.100 0.000 2.420 172 I HA 0.254 4.561 4.170 0.227 0.000 0.282 172 I C 0.783 176.857 176.117 -0.072 0.000 1.019 172 I CA -0.446 60.761 61.300 -0.155 0.000 1.130 172 I CB 1.630 39.426 38.000 -0.341 0.000 1.262 172 I HN 0.018 nan 8.210 nan 0.000 0.454 173 A N 4.114 126.915 122.820 -0.032 0.000 1.898 173 A HA -0.052 4.404 4.320 0.227 0.000 0.216 173 A C 1.209 178.786 177.584 -0.011 0.000 1.181 173 A CA 1.184 53.214 52.037 -0.012 0.000 0.620 173 A CB 0.042 19.044 19.000 0.003 0.000 0.819 173 A HN 0.558 nan 8.150 nan 0.000 0.442 174 S N -2.005 113.693 115.700 -0.003 0.000 2.659 174 S HA 0.582 5.189 4.470 0.227 0.000 0.312 174 S C 0.697 175.300 174.600 0.005 0.000 1.114 174 S CA -0.018 58.183 58.200 0.001 0.000 1.063 174 S CB 1.411 64.618 63.200 0.012 0.000 0.996 174 S HN 0.751 nan 8.310 nan 0.000 0.478 175 A N 3.950 126.755 122.820 -0.024 0.000 1.858 175 A HA -0.044 4.412 4.320 0.227 0.000 0.216 175 A C 2.340 179.928 177.584 0.007 0.000 1.190 175 A CA 2.410 54.422 52.037 -0.042 0.000 0.617 175 A CB -1.796 17.159 19.000 -0.076 0.000 0.827 175 A HN 1.143 nan 8.150 nan 0.000 0.443 176 T N -1.724 112.831 114.554 0.000 0.000 2.684 176 T HA -0.223 4.263 4.350 0.227 0.000 0.267 176 T C 1.891 176.594 174.700 0.004 0.000 1.036 176 T CA 1.914 64.016 62.100 0.002 0.000 1.148 176 T CB -0.303 68.565 68.868 -0.001 0.000 0.863 176 T HN 0.387 nan 8.240 nan 0.000 0.436 177 K N 0.205 120.613 120.400 0.013 0.000 2.026 177 K HA 0.024 4.480 4.320 0.227 0.000 0.208 177 K C 1.904 178.499 176.600 -0.009 0.000 1.048 177 K CA 1.389 57.678 56.287 0.005 0.000 0.929 177 K CB -0.649 31.862 32.500 0.018 0.000 0.713 177 K HN 0.421 nan 8.250 nan 0.000 0.439 178 F N 1.369 121.250 119.950 -0.114 0.000 2.146 178 F HA -0.116 4.545 4.527 0.223 0.000 0.298 178 F C 1.652 177.365 175.800 -0.145 0.000 1.096 178 F CA 1.545 59.442 58.000 -0.171 0.000 1.275 178 F CB 0.042 38.900 39.000 -0.236 0.000 1.008 178 F HN -0.085 nan 8.300 nan 0.000 0.480 179 K N -0.153 120.227 120.400 -0.033 0.000 2.147 179 K HA -0.205 4.251 4.320 0.227 0.000 0.205 179 K C 2.039 178.594 176.600 -0.075 0.000 1.049 179 K CA 1.674 57.927 56.287 -0.056 0.000 0.936 179 K CB -0.209 32.294 32.500 0.005 0.000 0.722 179 K HN 0.491 nan 8.250 nan 0.000 0.446 180 Q N 0.384 120.132 119.800 -0.087 0.000 2.083 180 Q HA -0.135 4.341 4.340 0.227 0.000 0.198 180 Q C 2.174 178.104 176.000 -0.116 0.000 0.969 180 Q CA 0.912 56.674 55.803 -0.068 0.000 0.838 180 Q CB -0.144 28.564 28.738 -0.051 0.000 0.900 180 Q HN 0.178 nan 8.270 nan 0.000 0.436 181 L N -0.216 120.878 121.223 -0.216 0.000 2.046 181 L HA -0.208 4.268 4.340 0.227 0.000 0.208 181 L C 2.124 178.823 176.870 -0.286 0.000 1.077 181 L CA 1.793 56.476 54.840 -0.262 0.000 0.747 181 L CB -0.722 41.105 42.059 -0.387 0.000 0.896 181 L HN 0.162 nan 8.230 nan 0.000 0.432 182 Y N 0.245 120.195 120.300 -0.583 0.000 2.224 182 Y HA -0.207 4.474 4.550 0.218 0.000 0.289 182 Y C 2.663 178.479 175.900 -0.139 0.000 1.146 182 Y CA 1.743 59.594 58.100 -0.414 0.000 1.182 182 Y CB -0.045 38.129 38.460 -0.477 0.000 0.983 182 Y HN 0.167 nan 8.280 nan 0.000 0.524 183 R N -1.051 119.473 120.500 0.040 0.000 2.081 183 R HA -0.178 4.298 4.340 0.227 0.000 0.235 183 R C 2.646 178.918 176.300 -0.046 0.000 1.131 183 R CA 1.398 57.519 56.100 0.034 0.000 0.960 183 R CB -0.765 29.559 30.300 0.042 0.000 0.856 183 R HN 0.277 nan 8.270 nan 0.000 0.436 184 S N 0.632 116.293 115.700 -0.065 0.000 2.359 184 S HA -0.136 4.470 4.470 0.227 0.000 0.224 184 S C 2.005 176.555 174.600 -0.084 0.000 1.035 184 S CA 1.051 59.212 58.200 -0.065 0.000 1.018 184 S CB -0.007 63.158 63.200 -0.058 0.000 0.876 184 S HN 0.184 nan 8.310 nan 0.000 0.448 185 R N 0.540 120.970 120.500 -0.115 0.000 2.120 185 R HA 0.053 4.529 4.340 0.227 0.000 0.234 185 R C 2.372 178.564 176.300 -0.180 0.000 1.123 185 R CA 1.261 57.279 56.100 -0.136 0.000 0.975 185 R CB -0.951 29.270 30.300 -0.131 0.000 0.866 185 R HN 0.536 nan 8.270 nan 0.000 0.446 186 M N 0.760 120.235 119.600 -0.208 0.000 2.099 186 M HA -0.124 4.492 4.480 0.227 0.000 0.262 186 M C 1.347 177.581 176.300 -0.109 0.000 1.067 186 M CA 1.407 56.603 55.300 -0.173 0.000 1.124 186 M CB -0.293 32.230 32.600 -0.128 0.000 1.353 186 M HN 0.057 nan 8.290 nan 0.000 0.410 187 N N 0.220 118.869 118.700 -0.085 0.000 2.453 187 N HA -0.088 4.788 4.740 0.227 0.000 0.183 187 N C 1.654 177.130 175.510 -0.057 0.000 1.041 187 N CA 1.551 54.563 53.050 -0.062 0.000 0.900 187 N CB -0.374 38.084 38.487 -0.048 0.000 0.961 187 N HN 0.400 nan 8.380 nan 0.000 0.443 188 S N -0.094 115.566 115.700 -0.067 0.000 2.527 188 S HA 0.097 4.703 4.470 0.227 0.000 0.222 188 S C 0.847 175.414 174.600 -0.054 0.000 0.985 188 S CA -0.282 57.885 58.200 -0.056 0.000 0.921 188 S CB -0.222 62.943 63.200 -0.058 0.000 0.772 188 S HN 0.125 nan 8.310 nan 0.000 0.529 189 L N 2.645 123.829 121.223 -0.065 0.000 2.490 189 L HA 0.200 4.676 4.340 0.227 0.000 0.274 189 L C 0.285 177.135 176.870 -0.034 0.000 1.201 189 L CA 0.135 54.943 54.840 -0.053 0.000 0.869 189 L CB 0.375 42.398 42.059 -0.060 0.000 1.123 189 L HN 0.285 nan 8.230 nan 0.000 0.484 190 E N 6.294 126.480 120.200 -0.023 0.000 2.146 190 E HA 0.458 4.945 4.350 0.227 0.000 0.282 190 E C -0.580 176.016 176.600 -0.007 0.000 0.989 190 E CA -0.227 56.164 56.400 -0.015 0.000 0.799 190 E CB 1.721 31.415 29.700 -0.011 0.000 1.088 190 E HN 0.487 nan 8.360 nan 0.000 0.397 191 M N -0.501 119.095 119.600 -0.006 0.000 2.413 191 M HA 0.355 4.971 4.480 0.227 0.000 0.287 191 M C -0.151 176.148 176.300 -0.001 0.000 1.186 191 M CA -1.056 54.243 55.300 -0.000 0.000 0.927 191 M CB 1.778 34.380 32.600 0.002 0.000 1.715 191 M HN 0.192 nan 8.290 nan 0.000 0.478 192 T N -1.069 113.487 114.554 0.002 0.000 2.900 192 T HA 0.295 4.781 4.350 0.227 0.000 0.307 192 T C -2.091 172.609 174.700 0.001 0.000 1.065 192 T CA -0.770 61.331 62.100 0.001 0.000 1.105 192 T CB 0.171 69.041 68.868 0.004 0.000 0.979 192 T HN 0.593 nan 8.240 nan 0.000 0.544 193 P HA -0.090 nan 4.420 nan 0.000 0.218 193 P C 1.554 178.854 177.300 0.000 0.000 1.146 193 P CA 1.479 64.578 63.100 -0.002 0.000 0.813 193 P CB -0.225 31.473 31.700 -0.003 0.000 0.778 194 A N -0.889 121.933 122.820 0.003 0.000 1.898 194 A HA -0.128 4.328 4.320 0.227 0.000 0.216 194 A C 2.283 179.873 177.584 0.009 0.000 1.181 194 A CA 1.590 53.631 52.037 0.006 0.000 0.620 194 A CB -1.545 17.460 19.000 0.007 0.000 0.819 194 A HN 0.026 nan 8.150 nan 0.000 0.442 195 V N 0.013 119.933 119.914 0.011 0.000 2.358 195 V HA -0.240 4.016 4.120 0.227 0.000 0.246 195 V C 2.609 178.711 176.094 0.014 0.000 1.047 195 V CA 2.212 64.521 62.300 0.016 0.000 1.035 195 V CB -0.827 31.006 31.823 0.018 0.000 0.658 195 V HN 0.647 nan 8.190 nan 0.000 0.452 196 R N -0.227 120.276 120.500 0.005 0.000 2.105 196 R HA -0.217 4.259 4.340 0.227 0.000 0.239 196 R C 2.400 178.699 176.300 -0.002 0.000 1.135 196 R CA 1.824 57.923 56.100 -0.002 0.000 0.967 196 R CB -0.184 30.110 30.300 -0.009 0.000 0.861 196 R HN 0.614 nan 8.270 nan 0.000 0.442 197 Q N -0.462 119.339 119.800 0.002 0.000 2.084 197 Q HA -0.147 4.329 4.340 0.227 0.000 0.202 197 Q C 2.182 178.187 176.000 0.009 0.000 0.978 197 Q CA 1.349 57.154 55.803 0.003 0.000 0.844 197 Q CB -0.040 28.700 28.738 0.004 0.000 0.898 197 Q HN 0.343 nan 8.270 nan 0.000 0.426 198 R N -0.062 120.447 120.500 0.015 0.000 2.115 198 R HA -0.059 4.417 4.340 0.227 0.000 0.226 198 R C 2.249 178.567 176.300 0.030 0.000 1.100 198 R CA 0.837 56.952 56.100 0.024 0.000 0.980 198 R CB -0.095 30.223 30.300 0.030 0.000 0.875 198 R HN 0.113 nan 8.270 nan 0.000 0.445 199 V N 1.380 121.310 119.914 0.027 0.000 2.427 199 V HA -0.217 4.040 4.120 0.227 0.000 0.248 199 V C 2.292 178.396 176.094 0.016 0.000 1.051 199 V CA 1.305 63.623 62.300 0.030 0.000 1.048 199 V CB -0.319 31.516 31.823 0.021 0.000 0.666 199 V HN 0.209 nan 8.190 nan 0.000 0.456 200 I N -0.053 120.519 120.570 0.003 0.000 2.179 200 I HA -0.143 4.163 4.170 0.227 0.000 0.242 200 I C 2.611 178.740 176.117 0.020 0.000 1.088 200 I CA 1.471 62.771 61.300 0.001 0.000 1.357 200 I CB -1.234 36.761 38.000 -0.007 0.000 1.051 200 I HN 0.354 nan 8.210 nan 0.000 0.409 201 E N 0.523 120.734 120.200 0.019 0.000 2.106 201 E HA -0.238 4.248 4.350 0.227 0.000 0.192 201 E C 2.041 178.656 176.600 0.025 0.000 0.984 201 E CA 0.938 57.352 56.400 0.022 0.000 0.806 201 E CB -0.167 29.544 29.700 0.019 0.000 0.750 201 E HN 0.419 nan 8.360 nan 0.000 0.458 202 E N 0.947 121.161 120.200 0.023 0.000 2.110 202 E HA -0.092 4.394 4.350 0.227 0.000 0.193 202 E C 1.836 178.395 176.600 -0.067 0.000 0.988 202 E CA 1.246 57.646 56.400 -0.000 0.000 0.804 202 E CB -0.231 29.488 29.700 0.031 0.000 0.745 202 E HN 0.195 nan 8.360 nan 0.000 0.458 203 A N 0.685 123.511 122.820 0.011 0.000 1.902 203 A HA -0.198 4.258 4.320 0.227 0.000 0.217 203 A C 2.033 179.754 177.584 0.228 0.000 1.181 203 A CA 1.755 53.859 52.037 0.112 0.000 0.623 203 A CB -0.386 18.749 19.000 0.225 0.000 0.818 203 A HN 0.197 nan 8.150 nan 0.000 0.443 204 K N -0.919 119.577 120.400 0.160 0.000 2.097 204 K HA -0.079 4.377 4.320 0.227 0.000 0.205 204 K C 2.018 178.692 176.600 0.124 0.000 1.050 204 K CA 1.642 58.023 56.287 0.157 0.000 0.938 204 K CB -0.355 32.177 32.500 0.053 0.000 0.718 204 K HN 0.434 nan 8.250 nan 0.000 0.442 205 T N 1.062 115.641 114.554 0.040 0.000 2.788 205 T HA -0.131 4.355 4.350 0.227 0.000 0.268 205 T C 1.941 176.596 174.700 -0.075 0.000 1.044 205 T CA 1.259 63.354 62.100 -0.009 0.000 1.139 205 T CB -0.201 68.666 68.868 -0.002 0.000 0.867 205 T HN 0.327 nan 8.240 nan 0.000 0.454 206 A N 0.890 123.627 122.820 -0.137 0.000 1.877 206 A HA -0.030 4.426 4.320 0.227 0.000 0.216 206 A C 1.951 179.357 177.584 -0.298 0.000 1.186 206 A CA 1.384 53.252 52.037 -0.283 0.000 0.620 206 A CB -1.020 17.747 19.000 -0.389 0.000 0.822 206 A HN 0.473 nan 8.150 nan 0.000 0.443 207 F N 0.084 119.945 119.950 -0.148 0.000 2.134 207 F HA -0.129 4.530 4.527 0.220 0.000 0.299 207 F C 2.143 177.836 175.800 -0.177 0.000 1.097 207 F CA 1.465 59.389 58.000 -0.126 0.000 1.264 207 F CB -0.460 38.515 39.000 -0.042 0.000 1.001 207 F HN 0.091 nan 8.300 nan 0.000 0.479 208 L N -0.553 120.688 121.223 0.029 0.000 2.127 208 L HA -0.240 4.236 4.340 0.227 0.000 0.211 208 L C 2.288 179.054 176.870 -0.174 0.000 1.089 208 L CA 1.034 55.844 54.840 -0.050 0.000 0.757 208 L CB -0.727 41.314 42.059 -0.031 0.000 0.899 208 L HN 0.212 nan 8.230 nan 0.000 0.434 209 L N -0.640 120.400 121.223 -0.305 0.000 2.109 209 L HA -0.156 4.321 4.340 0.227 0.000 0.207 209 L C 2.369 178.932 176.870 -0.511 0.000 1.086 209 L CA 0.920 55.479 54.840 -0.469 0.000 0.760 209 L CB -0.528 41.030 42.059 -0.834 0.000 0.910 209 L HN 0.370 nan 8.230 nan 0.000 0.437 210 N N 0.316 118.688 118.700 -0.547 0.000 2.171 210 N HA -0.095 4.782 4.740 0.227 0.000 0.184 210 N C 1.962 176.923 175.510 -0.915 0.000 1.021 210 N CA 1.279 53.932 53.050 -0.662 0.000 0.854 210 N CB 0.034 38.176 38.487 -0.574 0.000 0.994 210 N HN 0.317 nan 8.380 nan 0.000 0.426 211 I N 2.081 122.370 120.570 -0.468 0.000 2.226 211 I HA -0.293 4.013 4.170 0.227 0.000 0.245 211 I C 2.588 178.628 176.117 -0.129 0.000 1.100 211 I CA 1.082 62.264 61.300 -0.197 0.000 1.374 211 I CB -0.281 37.722 38.000 0.004 0.000 1.057 211 I HN 0.235 nan 8.210 nan 0.000 0.413 212 Q N 0.554 120.262 119.800 -0.154 0.000 2.224 212 Q HA -0.200 4.276 4.340 0.227 0.000 0.203 212 Q C 2.228 178.169 176.000 -0.098 0.000 0.970 212 Q CA 1.168 56.917 55.803 -0.090 0.000 0.865 212 Q CB -0.475 28.209 28.738 -0.090 0.000 0.922 212 Q HN 0.427 nan 8.270 nan 0.000 0.445 213 L N 0.436 121.543 121.223 -0.194 0.000 2.027 213 L HA -0.064 4.412 4.340 0.227 0.000 0.206 213 L C 1.930 178.763 176.870 -0.062 0.000 1.074 213 L CA 1.578 56.327 54.840 -0.152 0.000 0.745 213 L CB -0.525 41.413 42.059 -0.202 0.000 0.898 213 L HN 0.050 nan 8.230 nan 0.000 0.433 214 F N 0.690 120.597 119.950 -0.072 0.000 2.126 214 F HA -0.179 4.486 4.527 0.230 0.000 0.299 214 F C 2.510 178.276 175.800 -0.057 0.000 1.096 214 F CA 1.416 59.358 58.000 -0.097 0.000 1.255 214 F CB -1.205 37.841 39.000 0.076 0.000 0.997 214 F HN 0.262 nan 8.300 nan 0.000 0.479 215 E N -0.156 120.147 120.200 0.171 0.000 2.051 215 E HA -0.231 4.255 4.350 0.227 0.000 0.192 215 E C 2.197 178.830 176.600 0.055 0.000 0.991 215 E CA 1.263 57.729 56.400 0.109 0.000 0.799 215 E CB -0.308 29.435 29.700 0.072 0.000 0.748 215 E HN 0.481 nan 8.360 nan 0.000 0.449 216 E N 0.972 121.182 120.200 0.018 0.000 2.051 216 E HA -0.194 4.292 4.350 0.227 0.000 0.192 216 E C 2.199 178.793 176.600 -0.010 0.000 0.991 216 E CA 0.746 57.147 56.400 0.002 0.000 0.799 216 E CB 0.010 29.700 29.700 -0.018 0.000 0.748 216 E HN 0.214 nan 8.360 nan 0.000 0.449 217 L N 0.557 121.737 121.223 -0.071 0.000 2.046 217 L HA -0.211 4.265 4.340 0.227 0.000 0.208 217 L C 2.849 179.685 176.870 -0.057 0.000 1.077 217 L CA 1.316 56.071 54.840 -0.142 0.000 0.747 217 L CB -0.560 41.240 42.059 -0.431 0.000 0.896 217 L HN 0.227 nan 8.230 nan 0.000 0.432 218 Q N 0.440 120.243 119.800 0.005 0.000 2.084 218 Q HA -0.249 4.227 4.340 0.227 0.000 0.202 218 Q C 2.146 178.188 176.000 0.070 0.000 0.978 218 Q CA 1.676 57.568 55.803 0.148 0.000 0.844 218 Q CB -0.173 28.682 28.738 0.196 0.000 0.898 218 Q HN 0.292 nan 8.270 nan 0.000 0.426 219 E N 0.055 120.279 120.200 0.040 0.000 2.051 219 E HA -0.162 4.324 4.350 0.227 0.000 0.192 219 E C 1.947 178.563 176.600 0.026 0.000 0.991 219 E CA 1.252 57.657 56.400 0.007 0.000 0.799 219 E CB -0.273 29.450 29.700 0.039 0.000 0.748 219 E HN 0.520 nan 8.360 nan 0.000 0.449 220 L N 0.256 121.535 121.223 0.093 0.000 2.131 220 L HA -0.146 4.330 4.340 0.227 0.000 0.210 220 L C 2.504 179.481 176.870 0.178 0.000 1.092 220 L CA 0.673 55.615 54.840 0.169 0.000 0.759 220 L CB -0.250 41.871 42.059 0.104 0.000 0.903 220 L HN 0.117 nan 8.230 nan 0.000 0.435 221 L N -0.772 120.515 121.223 0.106 0.000 2.558 221 L HA 0.009 4.485 4.340 0.227 0.000 0.225 221 L C 1.036 177.937 176.870 0.052 0.000 1.128 221 L CA 0.299 55.200 54.840 0.102 0.000 0.868 221 L CB -0.235 41.903 42.059 0.131 0.000 1.006 221 L HN 0.270 nan 8.230 nan 0.000 0.454 222 T N -3.053 111.473 114.554 -0.048 0.000 3.383 222 T HA 0.358 4.844 4.350 0.227 0.000 0.324 222 T C -0.030 174.485 174.700 -0.307 0.000 1.822 222 T CA -0.575 61.448 62.100 -0.128 0.000 1.424 222 T CB -0.081 68.710 68.868 -0.129 0.000 1.093 222 T HN 0.030 nan 8.240 nan 0.000 0.748 223 H N 0.000 119.090 119.070 0.034 0.000 2.539 223 H HA 0.000 4.692 4.556 0.226 0.000 0.296 223 H CA 0.000 56.065 56.048 0.028 0.000 1.023 223 H CB 0.000 29.778 29.762 0.027 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496