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 3h6i_1_W DATA FIRST_RESID 7 DATA SEQUENCE ISPEQAMRER SELARKGIAR AKSVVALAYA GGVLFVAENP SRSLQKISEL DATA SEQUENCE YDRVGFAAAG KFNEFDNLRR GGIQFADTRG YAYDRRDVTG RQLANVYAQT DATA SEQUENCE LGTIFTEQAK PYEVELCVAE VAHYGETKRP ELYRITYDGS IADEPHFVVM DATA SEQUENCE GGTTEPIANA LKESYAENAS LTDALRIAVA ALRAGXXXXX XXXXXXLGVA DATA SEQUENCE SLEVAVLDAN RPRRAFRRIT GSALQALL 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.118 176.117 0.002 0.000 1.063 7 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 7 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 8 S N 7.213 122.916 115.700 0.005 0.000 2.702 8 S HA 0.067 4.537 4.470 0.001 0.000 0.314 8 S C -1.301 173.305 174.600 0.011 0.000 1.244 8 S CA -0.326 57.879 58.200 0.009 0.000 1.058 8 S CB 0.674 63.880 63.200 0.010 0.000 0.783 8 S HN 0.413 nan 8.310 nan 0.000 0.503 9 P HA 0.015 nan 4.420 nan 0.000 0.221 9 P C 1.286 178.607 177.300 0.035 0.000 1.155 9 P CA 0.461 63.574 63.100 0.023 0.000 0.812 9 P CB 0.134 31.849 31.700 0.025 0.000 0.801 10 E N 0.353 120.572 120.200 0.032 0.000 2.038 10 E HA -0.228 4.122 4.350 0.001 0.000 0.195 10 E C 2.120 178.745 176.600 0.041 0.000 1.000 10 E CA 1.222 57.645 56.400 0.039 0.000 0.803 10 E CB -0.571 29.147 29.700 0.030 0.000 0.750 10 E HN 0.371 nan 8.360 nan 0.000 0.448 11 Q N 0.371 120.188 119.800 0.029 0.000 2.020 11 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 11 Q C 2.142 178.156 176.000 0.023 0.000 0.982 11 Q CA 1.804 57.621 55.803 0.024 0.000 0.838 11 Q CB -0.162 28.585 28.738 0.015 0.000 0.899 11 Q HN 0.223 nan 8.270 nan 0.000 0.423 12 A N 0.746 123.574 122.820 0.013 0.000 1.883 12 A HA -0.231 4.089 4.320 0.001 0.000 0.217 12 A C 2.102 179.689 177.584 0.004 0.000 1.186 12 A CA 1.761 53.794 52.037 -0.006 0.000 0.624 12 A CB -0.686 18.302 19.000 -0.020 0.000 0.822 12 A HN 0.561 nan 8.150 nan 0.000 0.444 13 M N -1.712 117.920 119.600 0.054 0.000 2.296 13 M HA -0.081 4.399 4.480 0.001 0.000 0.265 13 M C 2.351 178.772 176.300 0.201 0.000 1.064 13 M CA 1.182 56.573 55.300 0.151 0.000 1.109 13 M CB -0.216 32.493 32.600 0.182 0.000 1.396 13 M HN 0.474 nan 8.290 nan 0.000 0.430 14 R N -0.105 120.468 120.500 0.121 0.000 2.100 14 R HA -0.076 4.265 4.340 0.001 0.000 0.220 14 R C 1.734 178.088 176.300 0.090 0.000 1.091 14 R CA 1.044 57.212 56.100 0.112 0.000 0.986 14 R CB 0.108 30.452 30.300 0.072 0.000 0.888 14 R HN 0.428 nan 8.270 nan 0.000 0.444 15 E N -0.152 120.081 120.200 0.054 0.000 2.107 15 E HA -0.154 4.196 4.350 0.001 0.000 0.191 15 E C 2.081 178.692 176.600 0.017 0.000 0.982 15 E CA 0.885 57.300 56.400 0.025 0.000 0.809 15 E CB 0.120 29.822 29.700 0.004 0.000 0.756 15 E HN 0.271 nan 8.360 nan 0.000 0.459 16 R N 0.367 120.876 120.500 0.015 0.000 2.075 16 R HA -0.034 4.306 4.340 0.001 0.000 0.232 16 R C 2.543 178.927 176.300 0.140 0.000 1.126 16 R CA 1.188 57.274 56.100 -0.025 0.000 0.963 16 R CB -0.146 29.970 30.300 -0.306 0.000 0.858 16 R HN -0.023 nan 8.270 nan 0.000 0.435 17 S N 0.774 116.648 115.700 0.289 0.000 2.382 17 S HA -0.123 4.348 4.470 0.001 0.000 0.228 17 S C 1.676 176.240 174.600 -0.060 0.000 1.027 17 S CA 1.131 59.477 58.200 0.244 0.000 0.991 17 S CB -0.084 63.315 63.200 0.332 0.000 0.823 17 S HN 0.273 nan 8.310 nan 0.000 0.469 18 E N 1.141 121.341 120.200 0.000 0.000 2.072 18 E HA -0.008 4.342 4.350 0.001 0.000 0.190 18 E C 2.111 178.669 176.600 -0.071 0.000 0.982 18 E CA 0.434 56.815 56.400 -0.033 0.000 0.803 18 E CB -0.543 29.158 29.700 0.001 0.000 0.755 18 E HN 0.428 nan 8.360 nan 0.000 0.453 19 L N 0.475 121.663 121.223 -0.058 0.000 2.042 19 L HA -0.205 4.136 4.340 0.001 0.000 0.210 19 L C 2.234 179.048 176.870 -0.093 0.000 1.076 19 L CA 1.629 56.436 54.840 -0.055 0.000 0.749 19 L CB -0.202 41.837 42.059 -0.035 0.000 0.893 19 L HN 0.066 nan 8.230 nan 0.000 0.432 20 A N -0.401 122.309 122.820 -0.184 0.000 1.872 20 A HA -0.214 4.106 4.320 0.001 0.000 0.214 20 A C 2.425 179.806 177.584 -0.338 0.000 1.187 20 A CA 1.431 53.287 52.037 -0.301 0.000 0.614 20 A CB -0.630 18.011 19.000 -0.597 0.000 0.826 20 A HN 0.432 nan 8.150 nan 0.000 0.442 21 R N 0.005 120.251 120.500 -0.423 0.000 2.105 21 R HA -0.147 4.193 4.340 0.001 0.000 0.239 21 R C 1.996 178.250 176.300 -0.077 0.000 1.135 21 R CA 1.832 57.810 56.100 -0.204 0.000 0.967 21 R CB -0.207 30.023 30.300 -0.117 0.000 0.861 21 R HN 0.528 nan 8.270 nan 0.000 0.442 22 K N -1.103 119.254 120.400 -0.070 0.000 2.103 22 K HA -0.042 4.279 4.320 0.001 0.000 0.204 22 K C 2.013 178.602 176.600 -0.017 0.000 1.052 22 K CA 1.221 57.490 56.287 -0.031 0.000 0.945 22 K CB -0.194 32.291 32.500 -0.026 0.000 0.722 22 K HN 0.307 nan 8.250 nan 0.000 0.443 23 G N 1.176 109.960 108.800 -0.025 0.000 2.408 23 G HA2 -0.198 3.762 3.960 0.001 0.000 0.217 23 G HA3 -0.198 3.762 3.960 0.001 0.000 0.217 23 G C 1.470 176.382 174.900 0.021 0.000 1.150 23 G CA 0.566 45.665 45.100 -0.001 0.000 0.776 23 G HN 0.125 nan 8.290 nan 0.000 0.542 24 I N 1.183 121.764 120.570 0.017 0.000 2.286 24 I HA -0.042 4.128 4.170 0.001 0.000 0.245 24 I C 3.191 179.331 176.117 0.039 0.000 1.104 24 I CA 0.844 62.171 61.300 0.045 0.000 1.397 24 I CB -0.108 37.926 38.000 0.057 0.000 1.072 24 I HN 0.204 nan 8.210 nan 0.000 0.417 25 A N 0.550 123.385 122.820 0.025 0.000 2.019 25 A HA -0.201 4.119 4.320 0.001 0.000 0.219 25 A C 2.416 180.015 177.584 0.024 0.000 1.164 25 A CA 1.380 53.431 52.037 0.024 0.000 0.644 25 A CB -0.580 18.430 19.000 0.017 0.000 0.805 25 A HN 0.336 nan 8.150 nan 0.000 0.449 26 R N -0.630 119.884 120.500 0.024 0.000 2.193 26 R HA 0.183 4.523 4.340 0.001 0.000 0.213 26 R C 0.979 177.300 176.300 0.035 0.000 1.055 26 R CA 0.662 56.776 56.100 0.024 0.000 0.995 26 R CB -0.200 30.111 30.300 0.019 0.000 0.893 26 R HN 0.490 nan 8.270 nan 0.000 0.459 27 A N 1.276 124.125 122.820 0.049 0.000 2.272 27 A HA 0.284 4.605 4.320 0.001 0.000 0.275 27 A C -0.392 177.227 177.584 0.059 0.000 1.096 27 A CA -0.541 51.537 52.037 0.068 0.000 0.822 27 A CB 0.474 19.535 19.000 0.103 0.000 1.088 27 A HN 0.068 nan 8.150 nan 0.000 0.495 28 K N 0.585 121.026 120.400 0.068 0.000 2.230 28 K HA 0.260 4.581 4.320 0.001 0.000 0.253 28 K C 0.071 176.698 176.600 0.044 0.000 1.008 28 K CA 0.204 56.523 56.287 0.053 0.000 0.910 28 K CB 0.475 33.012 32.500 0.061 0.000 0.994 28 K HN 0.624 nan 8.250 nan 0.000 0.495 29 S N 0.281 116.000 115.700 0.031 0.000 2.578 29 S HA 0.484 4.954 4.470 0.001 0.000 0.283 29 S C -0.348 174.263 174.600 0.018 0.000 1.195 29 S CA -0.894 57.319 58.200 0.022 0.000 1.050 29 S CB 1.402 64.614 63.200 0.019 0.000 1.012 29 S HN 0.277 nan 8.310 nan 0.000 0.511 30 V N 2.205 122.125 119.914 0.010 0.000 2.789 30 V HA 0.641 4.761 4.120 0.001 0.000 0.311 30 V C -0.677 175.441 176.094 0.040 0.000 1.073 30 V CA -0.693 61.618 62.300 0.018 0.000 0.921 30 V CB 1.941 33.749 31.823 -0.024 0.000 1.009 30 V HN 0.629 nan 8.190 nan 0.000 0.426 31 V N 2.383 122.338 119.914 0.068 0.000 2.709 31 V HA 0.902 5.022 4.120 0.001 0.000 0.308 31 V C -0.157 176.005 176.094 0.115 0.000 1.062 31 V CA -0.344 62.000 62.300 0.074 0.000 0.901 31 V CB 2.055 33.898 31.823 0.032 0.000 1.003 31 V HN 1.118 nan 8.190 nan 0.000 0.425 32 A N 5.749 128.628 122.820 0.098 0.000 2.359 32 A HA 0.970 5.291 4.320 0.001 0.000 0.303 32 A C -1.283 176.301 177.584 -0.001 0.000 1.066 32 A CA -0.434 51.608 52.037 0.008 0.000 0.730 32 A CB 1.264 20.296 19.000 0.053 0.000 1.211 32 A HN 1.113 nan 8.150 nan 0.000 0.439 33 L N -0.211 120.989 121.223 -0.038 0.000 2.424 33 L HA 0.979 5.320 4.340 0.001 0.000 0.258 33 L C -0.062 176.884 176.870 0.126 0.000 0.995 33 L CA -0.934 53.958 54.840 0.086 0.000 0.821 33 L CB 1.424 43.599 42.059 0.194 0.000 1.383 33 L HN 0.836 nan 8.230 nan 0.000 0.410 34 A N 1.295 124.242 122.820 0.212 0.000 2.363 34 A HA 0.697 5.017 4.320 0.001 0.000 0.270 34 A C -0.751 177.061 177.584 0.380 0.000 1.121 34 A CA -0.044 52.135 52.037 0.238 0.000 0.800 34 A CB -0.100 19.018 19.000 0.197 0.000 1.052 34 A HN 1.045 nan 8.150 nan 0.000 0.493 35 Y N -0.644 119.706 120.300 0.085 0.000 2.944 35 Y HA 0.690 5.240 4.550 0.001 0.000 0.312 35 Y C 1.121 177.034 175.900 0.022 0.000 1.417 35 Y CA -0.305 57.821 58.100 0.043 0.000 1.105 35 Y CB 0.747 39.214 38.460 0.013 0.000 1.364 35 Y HN 0.598 nan 8.280 nan 0.000 0.540 36 A N 0.595 123.347 122.820 -0.112 0.000 1.873 36 A HA 0.074 4.395 4.320 0.001 0.000 0.215 36 A C 1.874 179.198 177.584 -0.433 0.000 1.186 36 A CA 1.693 53.614 52.037 -0.193 0.000 0.616 36 A CB -1.658 17.331 19.000 -0.019 0.000 0.823 36 A HN 1.148 nan 8.150 nan 0.000 0.442 37 G N -2.190 106.076 108.800 -0.890 0.000 3.088 37 G HA2 0.451 4.411 3.960 0.001 0.000 0.212 37 G HA3 0.451 4.411 3.960 0.001 0.000 0.212 37 G C 0.710 175.163 174.900 -0.745 0.000 1.173 37 G CA 0.788 45.485 45.100 -0.671 0.000 0.779 37 G HN 1.424 nan 8.290 nan 0.000 0.540 38 G N -1.312 106.906 108.800 -0.969 0.000 2.249 38 G HA2 0.154 4.114 3.960 0.001 0.000 0.089 38 G HA3 0.154 4.114 3.960 0.001 0.000 0.089 38 G C -1.309 173.458 174.900 -0.222 0.000 1.206 38 G CA 0.019 44.865 45.100 -0.423 0.000 1.190 38 G HN 0.612 nan 8.290 nan 0.000 0.454 39 V N 0.826 120.754 119.914 0.023 0.000 2.823 39 V HA 0.803 4.923 4.120 0.001 0.000 0.312 39 V C -0.774 175.352 176.094 0.054 0.000 1.072 39 V CA -0.571 61.740 62.300 0.019 0.000 0.937 39 V CB 1.699 33.394 31.823 -0.213 0.000 1.013 39 V HN 1.059 nan 8.190 nan 0.000 0.430 40 L N 3.876 125.046 121.223 -0.088 0.000 2.362 40 L HA 0.745 5.086 4.340 0.001 0.000 0.275 40 L C -1.537 175.176 176.870 -0.261 0.000 0.998 40 L CA 0.106 54.856 54.840 -0.150 0.000 0.820 40 L CB 1.517 43.461 42.059 -0.193 0.000 1.270 40 L HN 0.459 nan 8.230 nan 0.000 0.415 41 F N 4.685 124.660 119.950 0.041 0.000 2.444 41 F HA 0.712 5.239 4.527 0.001 0.000 0.342 41 F C -0.325 175.484 175.800 0.015 0.000 1.121 41 F CA -0.742 57.285 58.000 0.045 0.000 0.997 41 F CB 2.087 41.139 39.000 0.087 0.000 1.130 41 F HN 0.129 nan 8.300 nan 0.000 0.454 42 V N 2.808 122.841 119.914 0.198 0.000 2.525 42 V HA 0.869 4.990 4.120 0.001 0.000 0.299 42 V C -0.603 175.546 176.094 0.091 0.000 1.034 42 V CA -0.823 61.540 62.300 0.105 0.000 0.863 42 V CB 1.490 33.339 31.823 0.044 0.000 0.999 42 V HN 0.912 nan 8.190 nan 0.000 0.423 43 A N 3.289 126.154 122.820 0.075 0.000 2.435 43 A HA 0.785 5.106 4.320 0.001 0.000 0.304 43 A C -0.537 177.076 177.584 0.048 0.000 1.064 43 A CA -0.710 51.361 52.037 0.056 0.000 0.727 43 A CB 1.321 20.353 19.000 0.052 0.000 1.284 43 A HN 0.790 nan 8.150 nan 0.000 0.415 44 E N 1.476 121.701 120.200 0.041 0.000 2.104 44 E HA 0.218 4.568 4.350 0.001 0.000 0.278 44 E C -0.961 175.668 176.600 0.050 0.000 1.127 44 E CA -0.035 56.387 56.400 0.038 0.000 0.897 44 E CB 0.423 30.142 29.700 0.032 0.000 1.043 44 E HN 0.428 nan 8.360 nan 0.000 0.410 45 N N 4.299 123.028 118.700 0.047 0.000 2.594 45 N HA 0.145 4.885 4.740 0.001 0.000 0.280 45 N C -2.217 173.314 175.510 0.035 0.000 1.156 45 N CA -1.831 51.251 53.050 0.054 0.000 0.831 45 N CB 1.349 39.882 38.487 0.076 0.000 1.379 45 N HN 0.133 nan 8.380 nan 0.000 0.536 46 P HA -0.039 nan 4.420 nan 0.000 0.221 46 P C 0.388 177.690 177.300 0.003 0.000 1.150 46 P CA 0.402 63.509 63.100 0.011 0.000 0.800 46 P CB 0.391 32.095 31.700 0.006 0.000 0.787 47 S N 0.493 116.191 115.700 -0.003 0.000 2.564 47 S HA 0.093 4.563 4.470 0.001 0.000 0.278 47 S C 1.498 176.096 174.600 -0.005 0.000 1.333 47 S CA -0.556 57.631 58.200 -0.021 0.000 1.048 47 S CB 0.462 63.626 63.200 -0.059 0.000 0.900 47 S HN 0.146 nan 8.310 nan 0.000 0.505 48 R N 1.847 122.340 120.500 -0.011 0.000 2.265 48 R HA 0.144 4.485 4.340 0.001 0.000 0.194 48 R C 1.395 177.699 176.300 0.006 0.000 0.931 48 R CA 0.857 56.959 56.100 0.004 0.000 1.032 48 R CB -0.221 30.080 30.300 0.001 0.000 0.980 48 R HN 0.610 nan 8.270 nan 0.000 0.497 49 S N 0.336 116.024 115.700 -0.019 0.000 2.593 49 S HA 0.259 4.729 4.470 0.001 0.000 0.235 49 S C 0.677 175.253 174.600 -0.040 0.000 1.059 49 S CA -0.608 57.581 58.200 -0.019 0.000 0.953 49 S CB 0.192 63.371 63.200 -0.036 0.000 0.897 49 S HN 0.087 nan 8.310 nan 0.000 0.507 50 L N 3.011 124.160 121.223 -0.123 0.000 2.328 50 L HA 0.413 4.753 4.340 0.001 0.000 0.280 50 L C -0.302 176.609 176.870 0.068 0.000 1.111 50 L CA -0.287 54.391 54.840 -0.271 0.000 0.909 50 L CB 0.466 42.096 42.059 -0.714 0.000 1.277 50 L HN 0.219 nan 8.230 nan 0.000 0.433 51 Q N 2.290 122.262 119.800 0.288 0.000 2.293 51 Q HA 0.182 4.523 4.340 0.001 0.000 0.251 51 Q C 0.383 176.698 176.000 0.525 0.000 0.930 51 Q CA -0.086 55.922 55.803 0.341 0.000 0.893 51 Q CB 1.715 30.605 28.738 0.253 0.000 1.215 51 Q HN 0.436 nan 8.270 nan 0.000 0.425 52 K N 1.415 122.027 120.400 0.352 0.000 2.367 52 K HA 0.266 4.587 4.320 0.001 0.000 0.195 52 K C -0.008 176.616 176.600 0.040 0.000 1.060 52 K CA 0.312 56.727 56.287 0.213 0.000 1.022 52 K CB 0.760 33.303 32.500 0.071 0.000 0.894 52 K HN 0.467 nan 8.250 nan 0.000 0.540 53 I N 0.405 121.039 120.570 0.106 0.000 2.474 53 I HA 0.221 4.392 4.170 0.001 0.000 0.294 53 I C -0.511 175.687 176.117 0.134 0.000 1.005 53 I CA -0.678 60.636 61.300 0.024 0.000 1.113 53 I CB 2.148 40.159 38.000 0.019 0.000 1.289 53 I HN -0.149 nan 8.210 nan 0.000 0.436 54 S N 3.673 119.363 115.700 -0.016 0.000 2.565 54 S HA 0.286 4.756 4.470 0.001 0.000 0.269 54 S C -1.230 172.843 174.600 -0.879 0.000 1.153 54 S CA -0.727 57.246 58.200 -0.379 0.000 0.835 54 S CB 1.655 64.758 63.200 -0.161 0.000 1.122 54 S HN 0.675 nan 8.310 nan 0.000 0.462 55 E N 1.968 121.343 120.200 -1.375 0.000 2.373 55 E HA 0.335 4.685 4.350 0.001 0.000 0.267 55 E C 0.098 176.516 176.600 -0.305 0.000 1.032 55 E CA -0.188 55.669 56.400 -0.905 0.000 0.889 55 E CB 0.568 29.879 29.700 -0.648 0.000 0.984 55 E HN 0.637 nan 8.360 nan 0.000 0.425 56 L N 3.102 124.287 121.223 -0.063 0.000 2.541 56 L HA 0.267 4.607 4.340 0.001 0.000 0.187 56 L C 0.040 177.024 176.870 0.190 0.000 1.098 56 L CA -0.061 54.817 54.840 0.064 0.000 0.846 56 L CB 0.376 42.535 42.059 0.167 0.000 1.151 56 L HN 0.592 nan 8.230 nan 0.000 0.492 57 Y N -0.681 119.642 120.300 0.039 0.000 2.896 57 Y HA 0.162 4.713 4.550 0.001 0.000 0.317 57 Y C 0.327 176.270 175.900 0.073 0.000 1.444 57 Y CA -0.959 57.174 58.100 0.055 0.000 1.084 57 Y CB 0.708 39.212 38.460 0.074 0.000 1.382 57 Y HN -0.068 nan 8.280 nan 0.000 0.471 58 D N 0.004 120.337 120.400 -0.112 0.000 2.104 58 D HA -0.107 4.534 4.640 0.001 0.000 0.194 58 D C 1.202 177.536 176.300 0.056 0.000 0.994 58 D CA 1.601 55.564 54.000 -0.061 0.000 0.830 58 D CB 0.171 40.922 40.800 -0.082 0.000 0.959 58 D HN 0.262 nan 8.370 nan 0.000 0.452 59 R N -0.101 120.452 120.500 0.088 0.000 2.472 59 R HA 0.270 4.610 4.340 0.001 0.000 0.279 59 R C -0.323 176.073 176.300 0.160 0.000 0.953 59 R CA -0.156 55.976 56.100 0.053 0.000 1.088 59 R CB 0.681 30.893 30.300 -0.146 0.000 1.197 59 R HN 0.050 nan 8.270 nan 0.000 0.536 60 V N 0.127 120.176 119.914 0.225 0.000 2.495 60 V HA 0.748 4.869 4.120 0.001 0.000 0.298 60 V C 0.467 176.742 176.094 0.302 0.000 1.031 60 V CA -0.939 61.525 62.300 0.272 0.000 0.871 60 V CB 1.911 33.893 31.823 0.265 0.000 0.988 60 V HN 0.264 nan 8.190 nan 0.000 0.432 61 G N 2.252 111.287 108.800 0.392 0.000 2.600 61 G HA2 0.769 4.729 3.960 0.001 0.000 0.303 61 G HA3 0.769 4.729 3.960 0.001 0.000 0.303 61 G C -1.846 173.261 174.900 0.345 0.000 1.253 61 G CA -0.566 44.771 45.100 0.396 0.000 0.974 61 G HN 0.524 nan 8.290 nan 0.000 0.483 62 F N 0.219 120.095 119.950 -0.124 0.000 2.576 62 F HA 0.762 5.290 4.527 0.001 0.000 0.313 62 F C -0.337 175.198 175.800 -0.443 0.000 1.078 62 F CA -0.671 57.228 58.000 -0.167 0.000 0.921 62 F CB 2.346 41.278 39.000 -0.114 0.000 1.232 62 F HN 0.794 nan 8.300 nan 0.000 0.459 63 A N 3.582 125.848 122.820 -0.924 0.000 2.517 63 A HA 0.923 5.243 4.320 0.001 0.000 0.297 63 A C -1.866 175.130 177.584 -0.981 0.000 1.050 63 A CA -0.066 51.517 52.037 -0.757 0.000 0.694 63 A CB 1.156 19.938 19.000 -0.364 0.000 1.277 63 A HN 1.610 nan 8.150 nan 0.000 0.400 64 A N 0.524 122.806 122.820 -0.896 0.000 2.556 64 A HA 1.029 5.349 4.320 0.001 0.000 0.294 64 A C -0.432 176.657 177.584 -0.825 0.000 1.091 64 A CA -0.070 51.401 52.037 -0.943 0.000 0.704 64 A CB 1.500 19.787 19.000 -1.188 0.000 1.300 64 A HN 2.594 nan 8.150 nan 0.000 0.406 65 A N -0.226 122.287 122.820 -0.512 0.000 2.414 65 A HA 1.002 5.322 4.320 0.001 0.000 0.306 65 A C 0.294 177.898 177.584 0.032 0.000 1.054 65 A CA 0.268 52.186 52.037 -0.198 0.000 0.724 65 A CB 1.210 20.160 19.000 -0.084 0.000 1.267 65 A HN 2.869 nan 8.150 nan 0.000 0.418 66 G N 0.625 109.573 108.800 0.247 0.000 2.255 66 G HA2 0.098 4.059 3.960 0.001 0.000 0.216 66 G HA3 0.098 4.059 3.960 0.001 0.000 0.216 66 G C -0.580 174.533 174.900 0.355 0.000 1.307 66 G CA -0.377 44.892 45.100 0.281 0.000 1.162 66 G HN 0.825 nan 8.290 nan 0.000 0.494 67 K N 0.557 121.064 120.400 0.178 0.000 2.378 67 K HA 0.404 4.724 4.320 0.001 0.000 0.288 67 K C 1.259 177.664 176.600 -0.326 0.000 1.057 67 K CA -0.224 56.056 56.287 -0.012 0.000 0.971 67 K CB 0.188 32.641 32.500 -0.080 0.000 0.975 67 K HN 0.428 nan 8.250 nan 0.000 0.475 68 F N 5.092 124.677 119.950 -0.609 0.000 2.043 68 F HA -0.375 4.152 4.527 0.000 0.000 0.297 68 F C 1.681 176.962 175.800 -0.865 0.000 1.118 68 F CA 2.683 59.984 58.000 -1.165 0.000 1.202 68 F CB -0.366 38.288 39.000 -0.577 0.000 0.965 68 F HN 0.820 nan 8.300 nan 0.000 0.482 69 N N -0.602 117.854 118.700 -0.408 0.000 2.192 69 N HA -0.234 4.506 4.740 0.001 0.000 0.188 69 N C 1.461 176.700 175.510 -0.452 0.000 1.013 69 N CA 1.826 54.662 53.050 -0.357 0.000 0.863 69 N CB -0.632 37.772 38.487 -0.139 0.000 0.990 69 N HN 0.553 nan 8.380 nan 0.000 0.430 70 E N -0.205 119.680 120.200 -0.525 0.000 2.086 70 E HA -0.084 4.267 4.350 0.001 0.000 0.190 70 E C 1.508 177.967 176.600 -0.234 0.000 0.975 70 E CA 1.073 57.100 56.400 -0.622 0.000 0.813 70 E CB -0.179 28.952 29.700 -0.948 0.000 0.768 70 E HN 0.683 nan 8.360 nan 0.000 0.457 71 F N 0.659 120.492 119.950 -0.195 0.000 2.456 71 F HA 0.137 4.665 4.527 0.001 0.000 0.298 71 F C 1.550 177.285 175.800 -0.110 0.000 1.104 71 F CA 0.637 58.611 58.000 -0.043 0.000 1.435 71 F CB -0.404 38.614 39.000 0.031 0.000 1.078 71 F HN -0.157 nan 8.300 nan 0.000 0.546 72 D N 0.702 120.890 120.400 -0.353 0.000 2.183 72 D HA -0.162 4.478 4.640 0.001 0.000 0.203 72 D C 1.988 178.170 176.300 -0.198 0.000 0.969 72 D CA 1.141 54.904 54.000 -0.395 0.000 0.842 72 D CB -0.258 39.977 40.800 -0.942 0.000 0.957 72 D HN 0.290 nan 8.370 nan 0.000 0.484 73 N N -0.486 118.130 118.700 -0.140 0.000 2.120 73 N HA -0.098 4.642 4.740 0.001 0.000 0.188 73 N C 1.717 177.270 175.510 0.073 0.000 1.024 73 N CA 1.055 54.099 53.050 -0.009 0.000 0.852 73 N CB -0.127 38.398 38.487 0.063 0.000 1.003 73 N HN 0.200 nan 8.380 nan 0.000 0.424 74 L N -0.133 121.180 121.223 0.149 0.000 2.072 74 L HA -0.044 4.296 4.340 0.001 0.000 0.205 74 L C 2.692 179.629 176.870 0.112 0.000 1.079 74 L CA 0.781 55.770 54.840 0.248 0.000 0.752 74 L CB -0.460 41.783 42.059 0.307 0.000 0.906 74 L HN 0.256 nan 8.230 nan 0.000 0.436 75 R N 0.626 121.006 120.500 -0.200 0.000 2.080 75 R HA -0.187 4.154 4.340 0.001 0.000 0.236 75 R C 2.498 178.641 176.300 -0.262 0.000 1.137 75 R CA 1.671 57.395 56.100 -0.625 0.000 0.943 75 R CB -0.117 29.769 30.300 -0.690 0.000 0.846 75 R HN 0.262 nan 8.270 nan 0.000 0.431 76 R N -0.721 119.694 120.500 -0.142 0.000 2.083 76 R HA -0.114 4.226 4.340 0.001 0.000 0.237 76 R C 2.411 178.697 176.300 -0.023 0.000 1.137 76 R CA 1.486 57.543 56.100 -0.072 0.000 0.951 76 R CB -0.666 29.607 30.300 -0.046 0.000 0.851 76 R HN 0.430 nan 8.270 nan 0.000 0.434 77 G N -0.015 108.794 108.800 0.016 0.000 2.432 77 G HA2 -0.220 3.740 3.960 0.001 0.000 0.219 77 G HA3 -0.220 3.740 3.960 0.001 0.000 0.219 77 G C 1.454 176.375 174.900 0.035 0.000 1.135 77 G CA 0.858 45.985 45.100 0.044 0.000 0.767 77 G HN 0.475 nan 8.290 nan 0.000 0.550 78 G N 0.786 109.599 108.800 0.021 0.000 2.403 78 G HA2 -0.081 3.879 3.960 0.001 0.000 0.216 78 G HA3 -0.081 3.879 3.960 0.001 0.000 0.216 78 G C 1.728 176.653 174.900 0.040 0.000 1.154 78 G CA 0.560 45.635 45.100 -0.042 0.000 0.784 78 G HN 0.435 nan 8.290 nan 0.000 0.538 79 I N -0.038 120.541 120.570 0.015 0.000 2.315 79 I HA -0.152 4.018 4.170 0.001 0.000 0.248 79 I C 2.843 178.988 176.117 0.047 0.000 1.117 79 I CA 1.018 62.340 61.300 0.035 0.000 1.404 79 I CB -0.086 37.908 38.000 -0.010 0.000 1.071 79 I HN 0.211 nan 8.210 nan 0.000 0.419 80 Q N 0.283 120.106 119.800 0.038 0.000 2.050 80 Q HA -0.255 4.086 4.340 0.001 0.000 0.202 80 Q C 2.188 178.204 176.000 0.027 0.000 0.980 80 Q CA 2.044 57.867 55.803 0.032 0.000 0.840 80 Q CB -0.140 28.622 28.738 0.041 0.000 0.898 80 Q HN 0.478 nan 8.270 nan 0.000 0.424 81 F N 0.268 120.177 119.950 -0.069 0.000 2.113 81 F HA -0.102 4.426 4.527 0.001 0.000 0.297 81 F C 1.946 177.685 175.800 -0.101 0.000 1.103 81 F CA 1.394 59.340 58.000 -0.089 0.000 1.248 81 F CB -0.495 38.416 39.000 -0.148 0.000 0.999 81 F HN 0.108 nan 8.300 nan 0.000 0.475 82 A N 0.162 122.929 122.820 -0.088 0.000 1.883 82 A HA -0.210 4.111 4.320 0.001 0.000 0.217 82 A C 1.942 179.339 177.584 -0.312 0.000 1.186 82 A CA 2.112 53.988 52.037 -0.268 0.000 0.624 82 A CB -1.100 17.834 19.000 -0.110 0.000 0.822 82 A HN 0.456 nan 8.150 nan 0.000 0.444 83 D N -0.790 119.589 120.400 -0.036 0.000 2.144 83 D HA -0.067 4.573 4.640 0.001 0.000 0.200 83 D C 2.013 178.322 176.300 0.015 0.000 0.978 83 D CA 1.738 55.795 54.000 0.095 0.000 0.833 83 D CB -0.559 40.297 40.800 0.093 0.000 0.961 83 D HN 0.413 nan 8.370 nan 0.000 0.470 84 T N 0.811 115.312 114.554 -0.088 0.000 2.777 84 T HA -0.067 4.284 4.350 0.001 0.000 0.266 84 T C 1.938 176.583 174.700 -0.093 0.000 1.040 84 T CA 0.645 62.700 62.100 -0.076 0.000 1.141 84 T CB 0.189 68.984 68.868 -0.121 0.000 0.868 84 T HN 0.008 nan 8.240 nan 0.000 0.444 85 R N 0.867 121.198 120.500 -0.283 0.000 2.073 85 R HA 0.038 4.379 4.340 0.001 0.000 0.234 85 R C 2.813 179.105 176.300 -0.014 0.000 1.134 85 R CA 1.464 57.445 56.100 -0.198 0.000 0.952 85 R CB -1.292 28.717 30.300 -0.485 0.000 0.850 85 R HN 0.489 nan 8.270 nan 0.000 0.433 86 G N -0.653 108.094 108.800 -0.089 0.000 2.443 86 G HA2 -0.288 3.672 3.960 0.001 0.000 0.219 86 G HA3 -0.288 3.672 3.960 0.001 0.000 0.219 86 G C 1.363 176.352 174.900 0.148 0.000 1.131 86 G CA 0.375 45.510 45.100 0.057 0.000 0.775 86 G HN 0.348 nan 8.290 nan 0.000 0.547 87 Y N 1.588 121.891 120.300 0.003 0.000 2.314 87 Y HA 0.307 4.857 4.550 0.000 0.000 0.294 87 Y C 2.738 178.587 175.900 -0.085 0.000 1.119 87 Y CA 0.841 58.930 58.100 -0.018 0.000 1.179 87 Y CB -0.156 38.288 38.460 -0.027 0.000 1.025 87 Y HN 0.197 nan 8.280 nan 0.000 0.541 88 A N -1.407 121.317 122.820 -0.161 0.000 2.067 88 A HA 0.022 4.342 4.320 0.001 0.000 0.217 88 A C 0.936 178.091 177.584 -0.715 0.000 1.156 88 A CA 1.177 52.948 52.037 -0.443 0.000 0.683 88 A CB -0.551 18.209 19.000 -0.400 0.000 0.808 88 A HN 0.556 nan 8.150 nan 0.000 0.455 89 Y N -0.249 119.977 120.300 -0.122 0.000 2.954 89 Y HA 0.394 4.945 4.550 0.001 0.000 0.144 89 Y C -0.114 175.740 175.900 -0.077 0.000 0.882 89 Y CA -0.069 57.975 58.100 -0.095 0.000 1.796 89 Y CB 0.115 38.527 38.460 -0.080 0.000 1.228 89 Y HN 0.368 nan 8.280 nan 0.000 0.369 90 D N -2.023 118.465 120.400 0.147 0.000 2.596 90 D HA 0.335 4.975 4.640 0.001 0.000 0.262 90 D C -0.086 176.295 176.300 0.135 0.000 1.210 90 D CA -0.829 53.227 54.000 0.093 0.000 0.873 90 D CB 1.030 41.872 40.800 0.070 0.000 1.408 90 D HN 0.011 nan 8.370 nan 0.000 0.441 91 R N -0.477 120.130 120.500 0.180 0.000 2.152 91 R HA -0.026 4.314 4.340 0.001 0.000 0.232 91 R C 1.811 178.295 176.300 0.307 0.000 1.117 91 R CA 0.797 57.091 56.100 0.325 0.000 0.981 91 R CB -0.122 30.362 30.300 0.307 0.000 0.870 91 R HN 0.396 nan 8.270 nan 0.000 0.451 92 R N 0.935 121.541 120.500 0.177 0.000 2.280 92 R HA -0.122 4.218 4.340 0.001 0.000 0.207 92 R C 1.306 177.664 176.300 0.097 0.000 1.043 92 R CA 1.196 57.374 56.100 0.131 0.000 1.006 92 R CB -0.030 30.262 30.300 -0.013 0.000 0.885 92 R HN 0.161 nan 8.270 nan 0.000 0.467 93 D N -0.550 119.883 120.400 0.055 0.000 2.219 93 D HA -0.085 4.556 4.640 0.001 0.000 0.205 93 D C -0.100 176.180 176.300 -0.033 0.000 0.970 93 D CA 0.494 54.484 54.000 -0.017 0.000 0.851 93 D CB 0.324 41.093 40.800 -0.053 0.000 0.943 93 D HN -0.089 nan 8.370 nan 0.000 0.488 94 V N 1.234 121.119 119.914 -0.047 0.000 2.470 94 V HA 0.356 4.477 4.120 0.001 0.000 0.276 94 V C 0.595 176.725 176.094 0.060 0.000 1.040 94 V CA 0.339 62.575 62.300 -0.107 0.000 1.008 94 V CB 0.644 32.149 31.823 -0.530 0.000 0.990 94 V HN 0.371 nan 8.190 nan 0.000 0.477 95 T N 1.165 115.754 114.554 0.059 0.000 2.841 95 T HA 0.571 4.921 4.350 0.001 0.000 0.296 95 T C 1.062 175.815 174.700 0.089 0.000 1.166 95 T CA -0.002 62.161 62.100 0.104 0.000 1.007 95 T CB 1.740 70.660 68.868 0.086 0.000 1.253 95 T HN 0.582 nan 8.240 nan 0.000 0.511 96 G N 0.272 109.155 108.800 0.139 0.000 2.418 96 G HA2 -0.148 3.812 3.960 0.001 0.000 0.217 96 G HA3 -0.148 3.812 3.960 0.001 0.000 0.217 96 G C 1.452 176.240 174.900 -0.188 0.000 1.158 96 G CA 0.548 45.729 45.100 0.136 0.000 0.771 96 G HN 0.782 nan 8.290 nan 0.000 0.545 97 R N 0.394 120.747 120.500 -0.245 0.000 2.083 97 R HA -0.117 4.223 4.340 0.001 0.000 0.237 97 R C 2.509 178.625 176.300 -0.307 0.000 1.137 97 R CA 2.019 57.823 56.100 -0.493 0.000 0.951 97 R CB -0.617 29.588 30.300 -0.160 0.000 0.851 97 R HN 0.528 nan 8.270 nan 0.000 0.434 98 Q N 0.201 119.913 119.800 -0.146 0.000 2.084 98 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 98 Q C 2.320 178.214 176.000 -0.177 0.000 0.978 98 Q CA 1.495 57.235 55.803 -0.105 0.000 0.844 98 Q CB -0.007 28.738 28.738 0.011 0.000 0.898 98 Q HN 0.385 nan 8.270 nan 0.000 0.426 99 L N -0.156 120.984 121.223 -0.138 0.000 2.072 99 L HA -0.090 4.250 4.340 0.001 0.000 0.205 99 L C 2.562 179.322 176.870 -0.183 0.000 1.079 99 L CA 0.865 55.578 54.840 -0.211 0.000 0.752 99 L CB -0.554 41.490 42.059 -0.025 0.000 0.906 99 L HN 0.205 nan 8.230 nan 0.000 0.436 100 A N 0.304 123.049 122.820 -0.124 0.000 1.883 100 A HA -0.271 4.050 4.320 0.001 0.000 0.217 100 A C 2.164 179.685 177.584 -0.104 0.000 1.186 100 A CA 2.175 54.169 52.037 -0.071 0.000 0.624 100 A CB -0.722 18.062 19.000 -0.360 0.000 0.822 100 A HN 0.438 nan 8.150 nan 0.000 0.444 101 N N 0.215 118.787 118.700 -0.213 0.000 2.069 101 N HA -0.135 4.605 4.740 0.001 0.000 0.191 101 N C 1.651 177.030 175.510 -0.220 0.000 1.031 101 N CA 1.810 54.745 53.050 -0.191 0.000 0.852 101 N CB -0.468 37.899 38.487 -0.199 0.000 1.018 101 N HN 0.201 nan 8.380 nan 0.000 0.423 102 V N 0.383 120.077 119.914 -0.367 0.000 2.407 102 V HA -0.213 3.907 4.120 0.001 0.000 0.248 102 V C 1.814 177.702 176.094 -0.343 0.000 1.055 102 V CA 1.323 63.306 62.300 -0.528 0.000 1.049 102 V CB -0.756 30.426 31.823 -1.070 0.000 0.662 102 V HN 0.265 nan 8.190 nan 0.000 0.455 103 Y N 0.633 120.822 120.300 -0.185 0.000 2.242 103 Y HA -0.070 4.481 4.550 0.001 0.000 0.291 103 Y C 2.526 178.373 175.900 -0.088 0.000 1.137 103 Y CA 0.786 58.831 58.100 -0.091 0.000 1.181 103 Y CB -1.128 37.321 38.460 -0.018 0.000 0.989 103 Y HN 0.185 nan 8.280 nan 0.000 0.527 104 A N -0.043 122.808 122.820 0.052 0.000 1.908 104 A HA -0.218 4.103 4.320 0.001 0.000 0.218 104 A C 2.161 179.721 177.584 -0.041 0.000 1.181 104 A CA 1.700 53.727 52.037 -0.016 0.000 0.627 104 A CB -0.492 18.478 19.000 -0.050 0.000 0.818 104 A HN 0.408 nan 8.150 nan 0.000 0.445 105 Q N -0.676 119.084 119.800 -0.068 0.000 2.123 105 Q HA -0.101 4.239 4.340 0.001 0.000 0.199 105 Q C 2.175 178.142 176.000 -0.055 0.000 0.966 105 Q CA 1.912 57.673 55.803 -0.071 0.000 0.845 105 Q CB -0.860 27.816 28.738 -0.103 0.000 0.907 105 Q HN 0.686 nan 8.270 nan 0.000 0.439 106 T N 2.064 116.587 114.554 -0.051 0.000 2.737 106 T HA -0.036 4.314 4.350 0.001 0.000 0.265 106 T C 2.135 176.807 174.700 -0.047 0.000 1.038 106 T CA 0.720 62.795 62.100 -0.042 0.000 1.144 106 T CB -0.238 68.627 68.868 -0.005 0.000 0.866 106 T HN 0.119 nan 8.240 nan 0.000 0.434 107 L N 0.759 121.977 121.223 -0.008 0.000 2.093 107 L HA 0.011 4.352 4.340 0.001 0.000 0.208 107 L C 2.980 179.864 176.870 0.023 0.000 1.085 107 L CA 1.213 56.048 54.840 -0.007 0.000 0.755 107 L CB -0.872 41.206 42.059 0.033 0.000 0.904 107 L HN 0.378 nan 8.230 nan 0.000 0.435 108 G N -0.963 107.838 108.800 0.002 0.000 2.418 108 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 108 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 108 G C 1.575 176.517 174.900 0.071 0.000 1.158 108 G CA 1.273 46.386 45.100 0.022 0.000 0.771 108 G HN 0.275 nan 8.290 nan 0.000 0.545 109 T N 1.124 115.689 114.554 0.020 0.000 2.857 109 T HA 0.023 4.374 4.350 0.001 0.000 0.266 109 T C 2.390 177.094 174.700 0.006 0.000 1.048 109 T CA 0.715 62.820 62.100 0.009 0.000 1.139 109 T CB -0.089 68.766 68.868 -0.022 0.000 0.874 109 T HN 0.233 nan 8.240 nan 0.000 0.455 110 I N 0.255 120.808 120.570 -0.028 0.000 2.179 110 I HA -0.123 4.048 4.170 0.001 0.000 0.242 110 I C 2.090 178.229 176.117 0.037 0.000 1.088 110 I CA 1.357 62.612 61.300 -0.075 0.000 1.357 110 I CB -0.333 37.491 38.000 -0.293 0.000 1.051 110 I HN 0.151 nan 8.210 nan 0.000 0.409 111 F N 1.587 121.525 119.950 -0.020 0.000 2.102 111 F HA -0.257 4.270 4.527 0.001 0.000 0.298 111 F C 2.583 178.399 175.800 0.026 0.000 1.105 111 F CA 2.159 60.182 58.000 0.040 0.000 1.239 111 F CB -0.453 38.591 39.000 0.074 0.000 0.991 111 F HN -0.016 nan 8.300 nan 0.000 0.474 112 T N -0.210 114.453 114.554 0.182 0.000 2.737 112 T HA -0.138 4.212 4.350 0.001 0.000 0.265 112 T C 1.638 176.326 174.700 -0.019 0.000 1.038 112 T CA 1.651 63.796 62.100 0.075 0.000 1.144 112 T CB -0.189 68.731 68.868 0.086 0.000 0.866 112 T HN 0.276 nan 8.240 nan 0.000 0.434 113 E N 0.842 121.035 120.200 -0.012 0.000 2.251 113 E HA 0.182 4.533 4.350 0.001 0.000 0.194 113 E C 1.039 177.620 176.600 -0.033 0.000 0.964 113 E CA 0.198 56.584 56.400 -0.023 0.000 0.868 113 E CB 0.058 29.750 29.700 -0.013 0.000 0.828 113 E HN 0.560 nan 8.360 nan 0.000 0.481 114 Q N -0.096 119.683 119.800 -0.036 0.000 2.318 114 Q HA 0.401 4.741 4.340 0.001 0.000 0.222 114 Q C 1.094 177.075 176.000 -0.031 0.000 1.003 114 Q CA 0.021 55.812 55.803 -0.020 0.000 0.936 114 Q CB 1.189 29.930 28.738 0.004 0.000 1.204 114 Q HN 0.087 nan 8.270 nan 0.000 0.524 115 A N 1.603 124.417 122.820 -0.009 0.000 1.877 115 A HA -0.121 4.199 4.320 0.001 0.000 0.216 115 A C 0.675 178.245 177.584 -0.023 0.000 1.186 115 A CA 1.438 53.464 52.037 -0.017 0.000 0.620 115 A CB 0.021 19.020 19.000 -0.002 0.000 0.822 115 A HN 0.535 nan 8.150 nan 0.000 0.443 116 K N 0.425 120.834 120.400 0.014 0.000 2.345 116 K HA 0.422 4.743 4.320 0.001 0.000 0.255 116 K C -3.039 173.611 176.600 0.083 0.000 0.934 116 K CA -2.420 53.882 56.287 0.025 0.000 0.801 116 K CB 1.951 34.476 32.500 0.041 0.000 1.137 116 K HN 0.055 nan 8.250 nan 0.000 0.424 117 P HA 0.026 nan 4.420 nan 0.000 0.274 117 P C -0.914 176.586 177.300 0.334 0.000 1.237 117 P CA -0.297 62.921 63.100 0.197 0.000 0.793 117 P CB 0.393 32.235 31.700 0.237 0.000 0.977 118 Y N 0.534 120.933 120.300 0.166 0.000 2.442 118 Y HA 0.044 4.594 4.550 0.001 0.000 0.330 118 Y C 1.346 177.330 175.900 0.140 0.000 1.129 118 Y CA -0.052 58.129 58.100 0.135 0.000 1.365 118 Y CB -0.072 38.472 38.460 0.140 0.000 1.233 118 Y HN 0.381 nan 8.280 nan 0.000 0.529 119 E N 3.272 123.572 120.200 0.167 0.000 2.110 119 E HA 0.309 4.659 4.350 0.001 0.000 0.300 119 E C -0.731 175.958 176.600 0.148 0.000 1.278 119 E CA -0.295 56.169 56.400 0.106 0.000 1.365 119 E CB -0.028 29.695 29.700 0.039 0.000 1.283 119 E HN 0.393 nan 8.360 nan 0.000 0.490 120 V N -2.112 117.933 119.914 0.219 0.000 3.130 120 V HA 0.589 4.710 4.120 0.001 0.000 0.310 120 V C -0.766 175.426 176.094 0.164 0.000 1.158 120 V CA -0.996 61.428 62.300 0.206 0.000 1.029 120 V CB 2.521 34.498 31.823 0.257 0.000 1.057 120 V HN 0.197 nan 8.190 nan 0.000 0.436 121 E N 1.323 121.556 120.200 0.054 0.000 2.278 121 E HA 0.649 4.999 4.350 0.001 0.000 0.272 121 E C -2.144 174.368 176.600 -0.145 0.000 0.890 121 E CA -0.680 55.718 56.400 -0.004 0.000 0.770 121 E CB 2.213 31.923 29.700 0.015 0.000 1.212 121 E HN 0.672 nan 8.360 nan 0.000 0.415 122 L N 2.327 123.440 121.223 -0.182 0.000 2.333 122 L HA 0.533 4.874 4.340 0.001 0.000 0.269 122 L C -0.822 175.897 176.870 -0.252 0.000 1.010 122 L CA -0.835 53.793 54.840 -0.353 0.000 0.818 122 L CB 1.740 43.552 42.059 -0.411 0.000 1.306 122 L HN 0.643 nan 8.230 nan 0.000 0.430 123 C N 2.845 121.952 119.300 -0.322 0.000 2.396 123 C HA 0.845 5.305 4.460 0.001 0.000 0.321 123 C C -0.775 174.205 174.990 -0.018 0.000 1.233 123 C CA -0.480 58.485 59.018 -0.089 0.000 1.440 123 C CB 0.774 28.526 27.740 0.021 0.000 2.110 123 C HN 0.522 nan 8.230 nan 0.000 0.473 124 V N 5.739 125.755 119.914 0.170 0.000 2.448 124 V HA 0.851 4.972 4.120 0.001 0.000 0.295 124 V C 0.452 176.774 176.094 0.381 0.000 1.025 124 V CA -0.004 62.481 62.300 0.309 0.000 0.859 124 V CB 1.415 33.443 31.823 0.341 0.000 0.988 124 V HN 1.160 nan 8.190 nan 0.000 0.431 125 A N 4.117 127.184 122.820 0.413 0.000 2.413 125 A HA 0.927 5.248 4.320 0.001 0.000 0.307 125 A C -0.780 176.988 177.584 0.307 0.000 1.087 125 A CA -0.624 51.606 52.037 0.323 0.000 0.750 125 A CB 1.909 21.062 19.000 0.255 0.000 1.296 125 A HN 0.812 nan 8.150 nan 0.000 0.423 126 E N 0.505 120.832 120.200 0.212 0.000 2.308 126 E HA 0.572 4.923 4.350 0.001 0.000 0.275 126 E C -1.175 175.486 176.600 0.102 0.000 0.890 126 E CA -0.696 55.812 56.400 0.181 0.000 0.754 126 E CB 2.111 31.934 29.700 0.206 0.000 1.207 126 E HN 0.883 nan 8.360 nan 0.000 0.426 127 V N 0.408 120.368 119.914 0.076 0.000 3.177 127 V HA 0.933 5.053 4.120 0.001 0.000 0.319 127 V C 0.222 176.322 176.094 0.011 0.000 1.125 127 V CA -0.514 61.805 62.300 0.031 0.000 1.029 127 V CB 1.162 32.996 31.823 0.020 0.000 1.119 127 V HN 0.822 nan 8.190 nan 0.000 0.452 128 A N -0.130 122.699 122.820 0.015 0.000 2.406 128 A HA 0.495 4.815 4.320 0.001 0.000 0.243 128 A C 0.067 177.662 177.584 0.018 0.000 1.082 128 A CA -0.016 52.047 52.037 0.044 0.000 0.786 128 A CB -0.621 18.408 19.000 0.047 0.000 1.029 128 A HN 1.063 nan 8.150 nan 0.000 0.495 129 H N -1.081 118.041 119.070 0.087 0.000 2.671 129 H HA 0.262 4.819 4.556 0.001 0.000 0.372 129 H C -0.297 175.114 175.328 0.137 0.000 1.227 129 H CA 0.881 57.001 56.048 0.118 0.000 1.426 129 H CB 0.178 30.003 29.762 0.106 0.000 1.480 129 H HN 0.631 nan 8.280 nan 0.000 0.611 130 Y N 0.815 121.198 120.300 0.139 0.000 2.717 130 Y HA 0.115 4.665 4.550 0.001 0.000 0.330 130 Y C 1.392 177.338 175.900 0.077 0.000 1.217 130 Y CA 1.245 59.394 58.100 0.082 0.000 1.506 130 Y CB -0.149 38.353 38.460 0.070 0.000 1.268 130 Y HN 0.893 nan 8.280 nan 0.000 0.561 131 G N 3.710 112.218 108.800 -0.486 0.000 2.148 131 G HA2 -0.264 3.696 3.960 0.001 0.000 0.254 131 G HA3 -0.264 3.696 3.960 0.001 0.000 0.254 131 G C -0.018 174.793 174.900 -0.148 0.000 0.981 131 G CA 0.311 45.167 45.100 -0.407 0.000 0.670 131 G HN 0.629 nan 8.290 nan 0.000 0.528 132 E N -0.043 120.121 120.200 -0.060 0.000 2.235 132 E HA 0.626 4.977 4.350 0.001 0.000 0.265 132 E C -0.156 176.437 176.600 -0.012 0.000 0.940 132 E CA -0.216 56.180 56.400 -0.007 0.000 0.819 132 E CB 1.357 31.093 29.700 0.061 0.000 1.206 132 E HN 0.302 nan 8.360 nan 0.000 0.409 133 T N -0.138 114.412 114.554 -0.006 0.000 2.864 133 T HA 0.539 4.890 4.350 0.001 0.000 0.310 133 T C -0.505 174.198 174.700 0.006 0.000 1.040 133 T CA -0.908 61.187 62.100 -0.009 0.000 0.977 133 T CB 0.744 69.601 68.868 -0.018 0.000 0.976 133 T HN 0.328 nan 8.240 nan 0.000 0.459 134 K N 2.510 122.916 120.400 0.011 0.000 2.525 134 K HA 0.443 4.764 4.320 0.001 0.000 0.254 134 K C -0.649 175.954 176.600 0.006 0.000 0.934 134 K CA -0.838 55.460 56.287 0.019 0.000 0.802 134 K CB 2.060 34.587 32.500 0.046 0.000 1.295 134 K HN 0.516 nan 8.250 nan 0.000 0.433 135 R N 3.176 123.677 120.500 0.000 0.000 2.491 135 R HA 0.182 4.522 4.340 0.001 0.000 0.283 135 R C -2.244 174.047 176.300 -0.015 0.000 1.072 135 R CA -1.504 54.591 56.100 -0.008 0.000 1.048 135 R CB 0.178 30.472 30.300 -0.010 0.000 0.983 135 R HN 0.385 nan 8.270 nan 0.000 0.450 136 P HA -0.070 nan 4.420 nan 0.000 0.266 136 P C -0.907 176.355 177.300 -0.063 0.000 1.195 136 P CA 0.443 63.527 63.100 -0.026 0.000 0.768 136 P CB 0.579 32.262 31.700 -0.029 0.000 0.838 137 E N 1.852 122.012 120.200 -0.066 0.000 2.183 137 E HA 0.540 4.891 4.350 0.001 0.000 0.271 137 E C -1.001 175.455 176.600 -0.240 0.000 0.919 137 E CA -0.715 55.565 56.400 -0.200 0.000 0.781 137 E CB 1.338 30.945 29.700 -0.156 0.000 1.140 137 E HN 0.196 nan 8.360 nan 0.000 0.402 138 L N 2.896 123.862 121.223 -0.428 0.000 2.409 138 L HA 0.402 4.742 4.340 0.001 0.000 0.272 138 L C -1.451 175.168 176.870 -0.418 0.000 0.980 138 L CA -0.475 54.200 54.840 -0.274 0.000 0.826 138 L CB 1.008 42.963 42.059 -0.172 0.000 1.268 138 L HN 0.486 nan 8.230 nan 0.000 0.407 139 Y N 1.836 122.139 120.300 0.006 0.000 2.446 139 Y HA 0.667 5.217 4.550 0.001 0.000 0.345 139 Y C -0.006 175.883 175.900 -0.019 0.000 0.984 139 Y CA -0.787 57.308 58.100 -0.009 0.000 1.058 139 Y CB 1.971 40.441 38.460 0.017 0.000 1.220 139 Y HN 0.415 nan 8.280 nan 0.000 0.455 140 R N 3.231 123.790 120.500 0.099 0.000 2.387 140 R HA 0.703 5.043 4.340 0.001 0.000 0.314 140 R C -1.999 174.309 176.300 0.013 0.000 0.958 140 R CA -0.680 55.433 56.100 0.021 0.000 0.846 140 R CB 0.677 30.964 30.300 -0.021 0.000 1.147 140 R HN 0.746 nan 8.270 nan 0.000 0.447 141 I N 3.422 123.980 120.570 -0.020 0.000 2.436 141 I HA 0.252 4.422 4.170 0.001 0.000 0.289 141 I C 0.338 176.413 176.117 -0.069 0.000 1.010 141 I CA -0.386 60.892 61.300 -0.037 0.000 1.098 141 I CB 2.124 40.120 38.000 -0.005 0.000 1.266 141 I HN 0.650 nan 8.210 nan 0.000 0.434 142 T N 1.220 115.702 114.554 -0.121 0.000 2.952 142 T HA 0.345 4.696 4.350 0.001 0.000 0.286 142 T C 1.223 175.806 174.700 -0.195 0.000 1.024 142 T CA -0.480 61.517 62.100 -0.171 0.000 1.029 142 T CB 0.688 69.350 68.868 -0.344 0.000 1.094 142 T HN 0.616 nan 8.240 nan 0.000 0.515 143 Y N 0.688 120.976 120.300 -0.021 0.000 2.271 143 Y HA -0.184 4.367 4.550 0.001 0.000 0.284 143 Y C 1.613 177.463 175.900 -0.083 0.000 1.189 143 Y CA 1.668 59.781 58.100 0.022 0.000 1.229 143 Y CB -0.987 37.524 38.460 0.085 0.000 0.973 143 Y HN 0.686 nan 8.280 nan 0.000 0.537 144 D N -0.944 119.054 120.400 -0.669 0.000 2.349 144 D HA 0.175 4.815 4.640 0.001 0.000 0.214 144 D C 1.726 177.786 176.300 -0.400 0.000 1.063 144 D CA 0.585 54.116 54.000 -0.782 0.000 0.847 144 D CB 0.135 40.241 40.800 -1.156 0.000 0.933 144 D HN 0.554 nan 8.370 nan 0.000 0.513 145 G N -0.071 108.567 108.800 -0.269 0.000 2.144 145 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 145 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 145 G C 0.077 174.882 174.900 -0.158 0.000 0.988 145 G CA 0.065 45.072 45.100 -0.154 0.000 0.659 145 G HN 0.350 nan 8.290 nan 0.000 0.522 146 S N 0.079 115.647 115.700 -0.220 0.000 2.548 146 S HA 0.614 5.085 4.470 0.001 0.000 0.277 146 S C 0.196 174.725 174.600 -0.118 0.000 1.315 146 S CA -0.056 58.040 58.200 -0.174 0.000 1.050 146 S CB 1.580 64.650 63.200 -0.218 0.000 0.918 146 S HN 0.708 nan 8.310 nan 0.000 0.497 147 I N 2.521 123.047 120.570 -0.074 0.000 2.465 147 I HA 0.711 4.882 4.170 0.001 0.000 0.291 147 I C -0.714 175.398 176.117 -0.008 0.000 1.014 147 I CA -0.725 60.559 61.300 -0.027 0.000 1.093 147 I CB 1.183 39.172 38.000 -0.018 0.000 1.267 147 I HN 0.662 nan 8.210 nan 0.000 0.431 148 A N 5.468 128.296 122.820 0.014 0.000 2.356 148 A HA 0.444 4.765 4.320 0.001 0.000 0.310 148 A C -1.286 176.307 177.584 0.014 0.000 1.075 148 A CA -0.589 51.444 52.037 -0.007 0.000 0.746 148 A CB 1.240 20.210 19.000 -0.050 0.000 1.221 148 A HN 0.693 nan 8.150 nan 0.000 0.443 149 D N 2.298 122.685 120.400 -0.022 0.000 2.380 149 D HA 0.248 4.889 4.640 0.001 0.000 0.230 149 D C -0.525 175.649 176.300 -0.210 0.000 1.154 149 D CA 0.134 54.060 54.000 -0.124 0.000 0.859 149 D CB 0.648 41.400 40.800 -0.079 0.000 1.045 149 D HN 0.395 nan 8.370 nan 0.000 0.495 150 E N 4.408 124.446 120.200 -0.271 0.000 2.197 150 E HA 0.210 4.560 4.350 0.001 0.000 0.281 150 E C -1.580 174.792 176.600 -0.379 0.000 0.995 150 E CA -1.749 54.459 56.400 -0.320 0.000 0.808 150 E CB 1.929 31.444 29.700 -0.309 0.000 1.093 150 E HN 0.375 nan 8.360 nan 0.000 0.394 151 P HA 0.035 nan 4.420 nan 0.000 0.234 151 P C 0.471 177.455 177.300 -0.527 0.000 1.175 151 P CA 0.989 63.779 63.100 -0.516 0.000 0.801 151 P CB 0.577 31.900 31.700 -0.627 0.000 0.891 152 H N -1.370 117.447 119.070 -0.421 0.000 2.408 152 H HA 0.279 4.835 4.556 0.001 0.000 0.271 152 H C 0.402 175.444 175.328 -0.476 0.000 0.957 152 H CA -0.063 55.661 56.048 -0.541 0.000 1.170 152 H CB 0.362 29.657 29.762 -0.778 0.000 1.458 152 H HN 0.090 nan 8.280 nan 0.000 0.491 153 F N -1.173 118.620 119.950 -0.262 0.000 2.686 153 F HA 0.666 5.194 4.527 0.001 0.000 0.311 153 F C -1.823 173.899 175.800 -0.129 0.000 1.128 153 F CA -1.469 56.410 58.000 -0.202 0.000 0.946 153 F CB 1.230 40.095 39.000 -0.224 0.000 1.336 153 F HN -0.316 nan 8.300 nan 0.000 0.457 154 V N 1.843 121.848 119.914 0.152 0.000 2.760 154 V HA 0.723 4.843 4.120 0.001 0.000 0.309 154 V C -1.149 175.036 176.094 0.152 0.000 1.077 154 V CA -0.806 61.547 62.300 0.087 0.000 0.910 154 V CB 1.941 33.776 31.823 0.020 0.000 1.008 154 V HN 0.808 nan 8.190 nan 0.000 0.424 155 V N 5.625 125.620 119.914 0.134 0.000 2.531 155 V HA 0.643 4.763 4.120 0.001 0.000 0.301 155 V C -0.348 175.777 176.094 0.052 0.000 1.034 155 V CA -0.349 62.009 62.300 0.096 0.000 0.865 155 V CB 1.798 33.686 31.823 0.107 0.000 0.995 155 V HN 0.886 nan 8.190 nan 0.000 0.424 156 M N 2.860 122.476 119.600 0.027 0.000 2.501 156 M HA 0.794 5.274 4.480 0.001 0.000 0.293 156 M C 0.218 176.523 176.300 0.008 0.000 1.192 156 M CA -0.301 55.004 55.300 0.008 0.000 0.886 156 M CB 2.459 35.038 32.600 -0.035 0.000 1.710 156 M HN 0.947 nan 8.290 nan 0.000 0.457 157 G N 0.908 109.720 108.800 0.020 0.000 2.731 157 G HA2 0.307 4.268 3.960 0.001 0.000 0.686 157 G HA3 0.307 4.268 3.960 0.001 0.000 0.686 157 G C 0.121 175.039 174.900 0.031 0.000 1.395 157 G CA -0.142 44.975 45.100 0.028 0.000 0.870 157 G HN 1.654 nan 8.290 nan 0.000 0.591 158 G N -0.212 108.608 108.800 0.034 0.000 2.550 158 G HA2 0.263 4.224 3.960 0.001 0.000 0.277 158 G HA3 0.263 4.224 3.960 0.001 0.000 0.277 158 G C 0.725 175.642 174.900 0.028 0.000 1.190 158 G CA 1.380 46.498 45.100 0.029 0.000 0.971 158 G HN 2.856 nan 8.290 nan 0.000 0.559 159 T N -1.827 112.741 114.554 0.023 0.000 2.910 159 T HA 0.559 4.910 4.350 0.001 0.000 0.323 159 T C 1.540 176.254 174.700 0.023 0.000 1.091 159 T CA 0.818 62.932 62.100 0.022 0.000 0.960 159 T CB 0.888 69.766 68.868 0.017 0.000 1.024 159 T HN 1.569 nan 8.240 nan 0.000 0.509 160 T N 0.951 115.523 114.554 0.030 0.000 2.812 160 T HA -0.099 4.252 4.350 0.001 0.000 0.264 160 T C 1.519 176.239 174.700 0.034 0.000 1.042 160 T CA 0.789 62.910 62.100 0.034 0.000 1.140 160 T CB -0.385 68.510 68.868 0.045 0.000 0.870 160 T HN 0.519 nan 8.240 nan 0.000 0.445 161 E N 2.411 122.630 120.200 0.032 0.000 2.049 161 E HA -0.080 4.270 4.350 0.001 0.000 0.198 161 E C -0.238 176.373 176.600 0.020 0.000 1.007 161 E CA 2.039 58.458 56.400 0.031 0.000 0.809 161 E CB -1.026 28.690 29.700 0.028 0.000 0.749 161 E HN 0.530 nan 8.360 nan 0.000 0.450 162 P HA -0.097 nan 4.420 nan 0.000 0.221 162 P C 1.156 178.447 177.300 -0.014 0.000 1.150 162 P CA 1.203 64.303 63.100 0.000 0.000 0.800 162 P CB 0.066 31.766 31.700 0.000 0.000 0.787 163 I N -0.160 120.402 120.570 -0.014 0.000 2.406 163 I HA -0.112 4.058 4.170 0.001 0.000 0.249 163 I C 2.601 178.676 176.117 -0.069 0.000 1.122 163 I CA 1.114 62.392 61.300 -0.037 0.000 1.431 163 I CB -0.782 37.206 38.000 -0.019 0.000 1.087 163 I HN -0.111 nan 8.210 nan 0.000 0.424 164 A N 1.212 124.022 122.820 -0.017 0.000 1.898 164 A HA -0.186 4.134 4.320 0.001 0.000 0.216 164 A C 2.011 179.590 177.584 -0.009 0.000 1.181 164 A CA 1.929 53.980 52.037 0.025 0.000 0.620 164 A CB -0.919 18.156 19.000 0.125 0.000 0.819 164 A HN 0.461 nan 8.150 nan 0.000 0.442 165 N N 0.073 118.773 118.700 0.000 0.000 2.216 165 N HA -0.001 4.739 4.740 0.001 0.000 0.183 165 N C 1.859 177.346 175.510 -0.039 0.000 1.017 165 N CA 0.910 53.962 53.050 0.003 0.000 0.861 165 N CB -0.217 38.277 38.487 0.011 0.000 0.986 165 N HN 0.474 nan 8.380 nan 0.000 0.428 166 A N 0.793 123.572 122.820 -0.068 0.000 2.015 166 A HA -0.044 4.277 4.320 0.001 0.000 0.219 166 A C 2.054 179.556 177.584 -0.138 0.000 1.163 166 A CA 0.935 52.923 52.037 -0.082 0.000 0.646 166 A CB -0.425 18.531 19.000 -0.073 0.000 0.806 166 A HN 0.194 nan 8.150 nan 0.000 0.448 167 L N -1.341 119.725 121.223 -0.263 0.000 2.162 167 L HA -0.062 4.279 4.340 0.001 0.000 0.205 167 L C 2.499 179.156 176.870 -0.355 0.000 1.086 167 L CA 1.058 55.614 54.840 -0.474 0.000 0.778 167 L CB -0.300 41.106 42.059 -1.089 0.000 0.928 167 L HN 0.308 nan 8.230 nan 0.000 0.446 168 K N 0.343 120.634 120.400 -0.182 0.000 2.113 168 K HA -0.246 4.074 4.320 0.001 0.000 0.208 168 K C 1.961 178.604 176.600 0.073 0.000 1.047 168 K CA 2.095 58.443 56.287 0.103 0.000 0.928 168 K CB 0.008 32.604 32.500 0.159 0.000 0.716 168 K HN 0.499 nan 8.250 nan 0.000 0.446 169 E N 0.077 120.284 120.200 0.011 0.000 2.028 169 E HA -0.133 4.217 4.350 0.001 0.000 0.190 169 E C 1.854 178.453 176.600 -0.001 0.000 0.984 169 E CA 1.586 57.991 56.400 0.009 0.000 0.800 169 E CB -0.271 29.425 29.700 -0.008 0.000 0.758 169 E HN 0.170 nan 8.360 nan 0.000 0.448 170 S N -0.221 115.465 115.700 -0.024 0.000 2.428 170 S HA -0.138 4.332 4.470 0.001 0.000 0.230 170 S C 0.718 175.304 174.600 -0.023 0.000 1.014 170 S CA -0.010 58.170 58.200 -0.033 0.000 0.957 170 S CB -0.694 62.474 63.200 -0.053 0.000 0.784 170 S HN 0.384 nan 8.310 nan 0.000 0.499 171 Y N 2.918 123.155 120.300 -0.106 0.000 2.497 171 Y HA 0.400 4.950 4.550 0.001 0.000 0.334 171 Y C 0.039 175.900 175.900 -0.066 0.000 1.199 171 Y CA -0.206 57.847 58.100 -0.078 0.000 1.425 171 Y CB 0.234 38.675 38.460 -0.033 0.000 1.291 171 Y HN 0.363 nan 8.280 nan 0.000 0.562 172 A N 6.028 128.342 122.820 -0.843 0.000 2.465 172 A HA 0.344 4.664 4.320 0.001 0.000 0.292 172 A C -0.929 176.154 177.584 -0.834 0.000 1.041 172 A CA -0.930 50.756 52.037 -0.586 0.000 0.718 172 A CB 0.807 19.628 19.000 -0.297 0.000 1.266 172 A HN 0.780 nan 8.150 nan 0.000 0.403 173 E N 1.552 121.441 120.200 -0.519 0.000 2.436 173 E HA 0.022 4.373 4.350 0.001 0.000 0.262 173 E C 0.018 176.523 176.600 -0.159 0.000 1.063 173 E CA 0.146 56.395 56.400 -0.252 0.000 0.944 173 E CB 0.220 29.910 29.700 -0.016 0.000 0.950 173 E HN 0.722 nan 8.360 nan 0.000 0.444 174 N N -0.747 117.915 118.700 -0.063 0.000 2.714 174 N HA -0.219 4.521 4.740 0.001 0.000 0.250 174 N C -0.559 174.938 175.510 -0.023 0.000 1.117 174 N CA 0.386 53.418 53.050 -0.030 0.000 0.719 174 N CB -0.800 37.671 38.487 -0.027 0.000 1.081 174 N HN 0.520 nan 8.380 nan 0.000 0.557 175 A N 0.828 123.622 122.820 -0.043 0.000 2.425 175 A HA 0.422 4.743 4.320 0.001 0.000 0.242 175 A C 1.053 178.694 177.584 0.095 0.000 1.077 175 A CA 0.347 52.370 52.037 -0.024 0.000 0.781 175 A CB 0.447 19.390 19.000 -0.095 0.000 1.020 175 A HN 0.445 nan 8.150 nan 0.000 0.494 176 S N 1.230 116.969 115.700 0.064 0.000 2.626 176 S HA 0.242 4.712 4.470 0.001 0.000 0.257 176 S C 1.133 175.769 174.600 0.060 0.000 1.288 176 S CA 0.080 58.347 58.200 0.113 0.000 0.980 176 S CB 0.277 63.504 63.200 0.046 0.000 0.975 176 S HN 1.112 nan 8.310 nan 0.000 0.577 177 L N 1.245 122.478 121.223 0.016 0.000 1.989 177 L HA -0.044 4.296 4.340 0.001 0.000 0.211 177 L C 2.563 179.308 176.870 -0.209 0.000 1.071 177 L CA 2.550 57.228 54.840 -0.269 0.000 0.749 177 L CB -1.885 40.086 42.059 -0.146 0.000 0.890 177 L HN 0.963 nan 8.230 nan 0.000 0.431 178 T N -0.656 113.837 114.554 -0.101 0.000 2.720 178 T HA -0.191 4.160 4.350 0.001 0.000 0.268 178 T C 1.635 176.288 174.700 -0.079 0.000 1.037 178 T CA 1.650 63.703 62.100 -0.079 0.000 1.144 178 T CB -0.446 68.394 68.868 -0.045 0.000 0.864 178 T HN 0.463 nan 8.240 nan 0.000 0.444 179 D N 1.112 121.470 120.400 -0.070 0.000 2.117 179 D HA -0.002 4.639 4.640 0.001 0.000 0.198 179 D C 2.481 178.732 176.300 -0.082 0.000 0.982 179 D CA 1.196 55.156 54.000 -0.066 0.000 0.828 179 D CB -0.133 40.633 40.800 -0.055 0.000 0.967 179 D HN 0.404 nan 8.370 nan 0.000 0.464 180 A N 1.130 123.886 122.820 -0.106 0.000 1.933 180 A HA -0.150 4.171 4.320 0.001 0.000 0.218 180 A C 2.148 179.665 177.584 -0.112 0.000 1.175 180 A CA 0.835 52.807 52.037 -0.108 0.000 0.628 180 A CB -0.581 18.323 19.000 -0.160 0.000 0.814 180 A HN 0.196 nan 8.150 nan 0.000 0.444 181 L N -0.101 121.037 121.223 -0.143 0.000 2.017 181 L HA -0.116 4.224 4.340 0.001 0.000 0.208 181 L C 2.452 179.279 176.870 -0.071 0.000 1.073 181 L CA 1.955 56.728 54.840 -0.111 0.000 0.745 181 L CB -0.599 41.391 42.059 -0.115 0.000 0.894 181 L HN 0.345 nan 8.230 nan 0.000 0.432 182 R N -0.595 119.866 120.500 -0.066 0.000 2.081 182 R HA -0.104 4.236 4.340 0.001 0.000 0.235 182 R C 2.297 178.568 176.300 -0.049 0.000 1.131 182 R CA 1.828 57.897 56.100 -0.051 0.000 0.960 182 R CB -0.500 29.772 30.300 -0.047 0.000 0.856 182 R HN 0.404 nan 8.270 nan 0.000 0.436 183 I N 0.421 120.959 120.570 -0.053 0.000 2.361 183 I HA -0.249 3.921 4.170 0.001 0.000 0.251 183 I C 2.475 178.560 176.117 -0.052 0.000 1.133 183 I CA 1.145 62.414 61.300 -0.051 0.000 1.413 183 I CB -0.252 37.720 38.000 -0.048 0.000 1.073 183 I HN 0.210 nan 8.210 nan 0.000 0.424 184 A N 0.157 122.950 122.820 -0.046 0.000 1.898 184 A HA -0.062 4.259 4.320 0.001 0.000 0.214 184 A C 2.356 179.918 177.584 -0.036 0.000 1.183 184 A CA 0.986 52.998 52.037 -0.042 0.000 0.622 184 A CB -0.729 18.253 19.000 -0.030 0.000 0.824 184 A HN 0.187 nan 8.150 nan 0.000 0.444 185 V N 0.147 120.041 119.914 -0.033 0.000 2.407 185 V HA -0.218 3.902 4.120 0.001 0.000 0.248 185 V C 2.994 179.072 176.094 -0.027 0.000 1.055 185 V CA 1.801 64.086 62.300 -0.025 0.000 1.049 185 V CB -1.170 30.639 31.823 -0.024 0.000 0.662 185 V HN 0.587 nan 8.190 nan 0.000 0.455 186 A N 0.168 122.967 122.820 -0.034 0.000 1.898 186 A HA -0.061 4.259 4.320 0.001 0.000 0.216 186 A C 2.420 179.980 177.584 -0.039 0.000 1.181 186 A CA 1.879 53.895 52.037 -0.035 0.000 0.620 186 A CB -0.741 18.235 19.000 -0.039 0.000 0.819 186 A HN 0.554 nan 8.150 nan 0.000 0.442 187 A N -0.573 122.216 122.820 -0.052 0.000 1.972 187 A HA 0.026 4.346 4.320 0.001 0.000 0.219 187 A C 2.080 179.637 177.584 -0.045 0.000 1.169 187 A CA 1.340 53.338 52.037 -0.065 0.000 0.635 187 A CB -0.496 18.442 19.000 -0.103 0.000 0.810 187 A HN 0.464 nan 8.150 nan 0.000 0.446 188 L N -1.367 119.837 121.223 -0.031 0.000 2.313 188 L HA -0.039 4.301 4.340 0.001 0.000 0.214 188 L C 2.591 179.454 176.870 -0.012 0.000 1.119 188 L CA 0.660 55.490 54.840 -0.016 0.000 0.809 188 L CB -0.201 41.854 42.059 -0.007 0.000 0.933 188 L HN 0.328 nan 8.230 nan 0.000 0.449 189 R N -0.538 119.952 120.500 -0.016 0.000 2.240 189 R HA 0.065 4.406 4.340 0.001 0.000 0.203 189 R C 2.137 178.430 176.300 -0.012 0.000 1.011 189 R CA 0.699 56.791 56.100 -0.012 0.000 1.007 189 R CB -0.067 30.224 30.300 -0.014 0.000 0.911 189 R HN 0.239 nan 8.270 nan 0.000 0.468 190 A N 0.796 123.606 122.820 -0.017 0.000 2.168 190 A HA 0.155 4.475 4.320 0.001 0.000 0.215 190 A C 0.921 178.499 177.584 -0.009 0.000 1.152 190 A CA 1.193 53.220 52.037 -0.016 0.000 0.716 190 A CB 0.141 19.127 19.000 -0.024 0.000 0.794 190 A HN 0.383 nan 8.150 nan 0.000 0.465 204 G N 0.822 109.622 108.800 0.000 0.000 3.243 204 G HA2 0.549 4.509 3.960 0.001 0.000 0.248 204 G HA3 0.549 4.509 3.960 0.001 0.000 0.248 204 G C 0.757 175.658 174.900 0.002 0.000 1.267 204 G CA -0.160 44.940 45.100 -0.001 0.000 0.906 204 G HN 0.204 nan 8.290 nan 0.000 0.592 205 V N 1.121 121.036 119.914 0.002 0.000 2.363 205 V HA -0.247 3.873 4.120 0.001 0.000 0.254 205 V C 3.243 179.342 176.094 0.008 0.000 1.074 205 V CA 2.910 65.213 62.300 0.005 0.000 1.069 205 V CB -1.142 30.683 31.823 0.003 0.000 0.659 205 V HN 0.803 nan 8.190 nan 0.000 0.455 206 A N 0.324 123.148 122.820 0.006 0.000 1.969 206 A HA -0.109 4.211 4.320 0.001 0.000 0.218 206 A C 2.228 179.817 177.584 0.010 0.000 1.169 206 A CA 1.808 53.849 52.037 0.007 0.000 0.635 206 A CB -0.370 18.632 19.000 0.004 0.000 0.810 206 A HN 0.736 nan 8.150 nan 0.000 0.445 207 S N -1.559 114.147 115.700 0.011 0.000 2.602 207 S HA 0.606 5.076 4.470 0.001 0.000 0.240 207 S C 0.005 174.618 174.600 0.021 0.000 0.992 207 S CA -0.545 57.664 58.200 0.014 0.000 0.971 207 S CB -0.336 62.871 63.200 0.011 0.000 0.855 207 S HN 0.261 nan 8.310 nan 0.000 0.481 208 L N 0.869 122.105 121.223 0.022 0.000 2.333 208 L HA 0.647 4.988 4.340 0.001 0.000 0.263 208 L C -0.558 176.335 176.870 0.039 0.000 1.014 208 L CA -0.575 54.282 54.840 0.029 0.000 0.820 208 L CB 2.334 44.405 42.059 0.020 0.000 1.352 208 L HN 0.214 nan 8.230 nan 0.000 0.421 209 E N 1.315 121.546 120.200 0.051 0.000 2.244 209 E HA 0.560 4.910 4.350 0.001 0.000 0.260 209 E C -1.905 174.739 176.600 0.072 0.000 0.884 209 E CA -0.428 56.012 56.400 0.067 0.000 0.777 209 E CB 2.435 32.188 29.700 0.088 0.000 1.197 209 E HN 0.277 nan 8.360 nan 0.000 0.416 210 V N 2.317 122.266 119.914 0.058 0.000 2.656 210 V HA 0.894 5.014 4.120 0.001 0.000 0.307 210 V C -0.631 175.480 176.094 0.027 0.000 1.051 210 V CA -0.512 61.819 62.300 0.051 0.000 0.893 210 V CB 1.625 33.456 31.823 0.013 0.000 0.999 210 V HN 0.783 nan 8.190 nan 0.000 0.426 211 A N 3.543 126.393 122.820 0.049 0.000 2.604 211 A HA 0.948 5.268 4.320 0.001 0.000 0.295 211 A C -1.095 176.509 177.584 0.033 0.000 1.067 211 A CA -0.411 51.572 52.037 -0.089 0.000 0.683 211 A CB 2.111 20.927 19.000 -0.307 0.000 1.281 211 A HN 1.630 nan 8.150 nan 0.000 0.407 212 V N -1.154 118.699 119.914 -0.102 0.000 3.001 212 V HA 0.802 4.922 4.120 0.001 0.000 0.314 212 V C -0.642 175.492 176.094 0.066 0.000 1.099 212 V CA -0.891 61.442 62.300 0.056 0.000 0.989 212 V CB 1.808 33.697 31.823 0.110 0.000 1.040 212 V HN 0.792 nan 8.190 nan 0.000 0.434 213 L N 2.428 123.766 121.223 0.191 0.000 2.321 213 L HA 0.443 4.783 4.340 0.001 0.000 0.272 213 L C -0.499 176.451 176.870 0.134 0.000 1.050 213 L CA -0.205 54.768 54.840 0.221 0.000 0.893 213 L CB 0.860 43.082 42.059 0.272 0.000 1.272 213 L HN 0.805 nan 8.230 nan 0.000 0.435 214 D N 2.598 123.066 120.400 0.113 0.000 2.374 214 D HA 0.172 4.812 4.640 0.001 0.000 0.240 214 D C 1.034 177.374 176.300 0.066 0.000 1.229 214 D CA -0.057 53.994 54.000 0.085 0.000 0.895 214 D CB 1.796 42.650 40.800 0.089 0.000 1.046 214 D HN 0.533 nan 8.370 nan 0.000 0.498 215 A N 4.165 126.999 122.820 0.023 0.000 2.178 215 A HA -0.198 4.122 4.320 0.001 0.000 0.218 215 A C 1.831 179.487 177.584 0.121 0.000 1.157 215 A CA 0.941 53.004 52.037 0.044 0.000 0.689 215 A CB -0.375 18.616 19.000 -0.016 0.000 0.787 215 A HN 0.594 nan 8.150 nan 0.000 0.465 216 N N -0.668 118.106 118.700 0.123 0.000 2.336 216 N HA 0.007 4.747 4.740 0.001 0.000 0.189 216 N C 0.439 176.077 175.510 0.212 0.000 1.113 216 N CA -0.037 53.146 53.050 0.221 0.000 0.858 216 N CB 0.065 38.639 38.487 0.145 0.000 0.970 216 N HN 0.130 nan 8.380 nan 0.000 0.471 217 R N 0.690 121.255 120.500 0.108 0.000 2.490 217 R HA 0.141 4.481 4.340 0.001 0.000 0.280 217 R C -1.599 174.638 176.300 -0.105 0.000 1.077 217 R CA -1.499 54.599 56.100 -0.003 0.000 1.065 217 R CB 0.456 30.773 30.300 0.028 0.000 1.003 217 R HN 0.143 nan 8.270 nan 0.000 0.470 218 P HA -0.061 nan 4.420 nan 0.000 0.215 218 P C 0.856 178.086 177.300 -0.116 0.000 1.157 218 P CA 1.394 64.241 63.100 -0.422 0.000 0.863 218 P CB 0.377 31.852 31.700 -0.375 0.000 0.787 219 R N -2.109 118.356 120.500 -0.059 0.000 2.610 219 R HA 0.226 4.567 4.340 0.001 0.000 0.171 219 R C 0.293 176.593 176.300 0.001 0.000 0.892 219 R CA -0.066 56.032 56.100 -0.004 0.000 1.086 219 R CB 0.606 30.898 30.300 -0.014 0.000 1.320 219 R HN -0.102 nan 8.270 nan 0.000 0.582 220 R N 0.834 121.335 120.500 0.001 0.000 2.205 220 R HA 0.307 4.648 4.340 0.001 0.000 0.342 220 R C 0.290 176.639 176.300 0.082 0.000 1.058 220 R CA 0.159 56.281 56.100 0.036 0.000 0.904 220 R CB 1.638 31.960 30.300 0.036 0.000 1.089 220 R HN 0.314 nan 8.270 nan 0.000 0.471 221 A N 4.387 127.276 122.820 0.115 0.000 2.016 221 A HA -0.066 4.254 4.320 0.001 0.000 0.217 221 A C 0.550 178.255 177.584 0.201 0.000 1.162 221 A CA 0.374 52.495 52.037 0.140 0.000 0.662 221 A CB -0.032 19.049 19.000 0.134 0.000 0.812 221 A HN 0.632 nan 8.150 nan 0.000 0.450 222 F N 1.214 121.224 119.950 0.101 0.000 2.543 222 F HA 0.410 4.938 4.527 0.000 0.000 0.375 222 F C 0.719 176.580 175.800 0.101 0.000 1.075 222 F CA 0.233 58.309 58.000 0.127 0.000 1.225 222 F CB 0.310 39.382 39.000 0.119 0.000 1.099 222 F HN 0.057 nan 8.300 nan 0.000 0.561 223 R N 6.024 126.282 120.500 -0.403 0.000 2.533 223 R HA 0.345 4.686 4.340 0.001 0.000 0.288 223 R C -1.013 175.045 176.300 -0.402 0.000 1.039 223 R CA -0.928 55.030 56.100 -0.236 0.000 0.909 223 R CB 1.655 31.905 30.300 -0.084 0.000 1.195 223 R HN 0.728 nan 8.270 nan 0.000 0.438 224 R N 3.606 123.978 120.500 -0.214 0.000 2.349 224 R HA 0.405 4.745 4.340 0.001 0.000 0.299 224 R C -0.180 176.082 176.300 -0.063 0.000 1.027 224 R CA -0.321 55.698 56.100 -0.135 0.000 0.958 224 R CB 1.045 31.352 30.300 0.012 0.000 1.047 224 R HN 0.440 nan 8.270 nan 0.000 0.468 225 I N 3.420 123.959 120.570 -0.053 0.000 2.337 225 I HA 0.168 4.338 4.170 0.001 0.000 0.285 225 I C 0.341 176.453 176.117 -0.008 0.000 1.041 225 I CA -0.257 61.026 61.300 -0.029 0.000 1.199 225 I CB 1.235 39.212 38.000 -0.039 0.000 1.370 225 I HN 0.673 nan 8.210 nan 0.000 0.470 226 T N 1.343 115.898 114.554 0.001 0.000 2.910 226 T HA 0.814 5.165 4.350 0.001 0.000 0.287 226 T C 0.780 175.484 174.700 0.007 0.000 1.050 226 T CA -0.089 62.017 62.100 0.010 0.000 1.011 226 T CB 1.721 70.602 68.868 0.021 0.000 1.195 226 T HN 0.771 nan 8.240 nan 0.000 0.540 227 G N 1.631 110.436 108.800 0.009 0.000 2.652 227 G HA2 -0.380 3.581 3.960 0.001 0.000 0.318 227 G HA3 -0.380 3.581 3.960 0.001 0.000 0.318 227 G C 1.328 176.230 174.900 0.003 0.000 1.295 227 G CA 2.130 47.234 45.100 0.007 0.000 0.999 227 G HN 1.955 nan 8.290 nan 0.000 0.548 228 S N 0.199 115.900 115.700 0.002 0.000 2.399 228 S HA 0.121 4.591 4.470 0.001 0.000 0.231 228 S C 2.635 177.234 174.600 -0.002 0.000 1.022 228 S CA 2.249 60.450 58.200 0.000 0.000 0.983 228 S CB -0.613 62.587 63.200 0.002 0.000 0.803 228 S HN 1.938 nan 8.310 nan 0.000 0.480 229 A N 1.382 124.201 122.820 -0.001 0.000 1.969 229 A HA 0.180 4.501 4.320 0.001 0.000 0.218 229 A C 2.157 179.736 177.584 -0.010 0.000 1.169 229 A CA 1.274 53.309 52.037 -0.004 0.000 0.635 229 A CB -0.612 18.386 19.000 -0.003 0.000 0.810 229 A HN 0.485 nan 8.150 nan 0.000 0.445 230 L N -0.715 120.503 121.223 -0.009 0.000 2.131 230 L HA -0.031 4.309 4.340 0.001 0.000 0.206 230 L C 2.359 179.221 176.870 -0.014 0.000 1.087 230 L CA 2.382 57.214 54.840 -0.014 0.000 0.767 230 L CB -0.670 41.384 42.059 -0.009 0.000 0.917 230 L HN 0.439 nan 8.230 nan 0.000 0.441 231 Q N -0.057 119.738 119.800 -0.009 0.000 2.135 231 Q HA -0.151 4.189 4.340 0.001 0.000 0.204 231 Q C 2.143 178.136 176.000 -0.011 0.000 0.981 231 Q CA 1.990 57.788 55.803 -0.009 0.000 0.856 231 Q CB -0.358 28.377 28.738 -0.006 0.000 0.902 231 Q HN 0.606 nan 8.270 nan 0.000 0.425 232 A N -0.177 122.636 122.820 -0.011 0.000 1.933 232 A HA -0.117 4.204 4.320 0.001 0.000 0.218 232 A C 1.838 179.412 177.584 -0.017 0.000 1.175 232 A CA 1.481 53.511 52.037 -0.012 0.000 0.628 232 A CB -0.500 18.494 19.000 -0.009 0.000 0.814 232 A HN 0.456 nan 8.150 nan 0.000 0.444 233 L N -1.583 119.626 121.223 -0.022 0.000 2.529 233 L HA 0.229 4.570 4.340 0.001 0.000 0.223 233 L C 0.762 177.612 176.870 -0.034 0.000 1.113 233 L CA -0.347 54.474 54.840 -0.032 0.000 0.861 233 L CB -0.164 41.869 42.059 -0.043 0.000 1.012 233 L HN 0.270 nan 8.230 nan 0.000 0.461 234 L N 0.000 121.207 121.223 -0.027 0.000 2.949 234 L HA 0.000 4.340 4.340 0.001 0.000 0.249 234 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 234 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502