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 2qdm_1_A DATA FIRST_RESID 45 DATA SEQUENCE TPREVTLHFL RTAGHPLTRW ALQRQPPSPK QLEEEFLKIP SNFVSPEDLD DATA SEQUENCE IPGHASKDRY KTILPNPQSR VCLGRAQSQE DGDYINANYI RGYDGKEKVY DATA SEQUENCE IATQGPMPNT VSDFWEMVWQ EEVSLIVMLT QLXXXXXXCV HYWPTEEETY DATA SEQUENCE GPFQIRIQDM KECPEYTVRQ LTIQYQEERR SVKHILFSAW PAHQTPESAG DATA SEQUENCE PLLRLVAEVE ESPETAAHPG PIVVHSSAGI GRTGCFIATR IGCQQLKARG DATA SEQUENCE EVDILGIVCQ LRLDRGGMIA TAEQYQFLHH TLALYAGQLP EE 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.703 174.700 0.006 0.000 1.109 45 T CA 0.000 62.101 62.100 0.002 0.000 1.349 45 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 46 P HA -0.025 nan 4.420 nan 0.000 0.216 46 P C 1.474 178.780 177.300 0.010 0.000 1.153 46 P CA 1.100 64.202 63.100 0.004 0.000 0.858 46 P CB -0.000 31.700 31.700 0.001 0.000 0.789 47 R N 0.195 120.703 120.500 0.014 0.000 2.075 47 R HA -0.134 4.195 4.340 -0.019 0.000 0.232 47 R C 2.099 178.419 176.300 0.033 0.000 1.126 47 R CA 1.492 57.605 56.100 0.020 0.000 0.963 47 R CB -0.329 29.983 30.300 0.020 0.000 0.858 47 R HN 0.213 nan 8.270 nan 0.000 0.435 48 E N -0.374 119.845 120.200 0.032 0.000 2.110 48 E HA -0.167 4.172 4.350 -0.019 0.000 0.193 48 E C 1.968 178.612 176.600 0.074 0.000 0.988 48 E CA 1.489 57.916 56.400 0.044 0.000 0.804 48 E CB 0.050 29.764 29.700 0.022 0.000 0.745 48 E HN 0.161 nan 8.360 nan 0.000 0.458 49 V N 1.101 121.048 119.914 0.056 0.000 2.343 49 V HA -0.247 3.862 4.120 -0.019 0.000 0.247 49 V C 2.329 178.502 176.094 0.131 0.000 1.051 49 V CA 2.083 64.434 62.300 0.085 0.000 1.036 49 V CB -0.696 31.153 31.823 0.042 0.000 0.654 49 V HN 0.320 nan 8.190 nan 0.000 0.451 50 T N 0.563 115.160 114.554 0.071 0.000 2.652 50 T HA -0.160 4.179 4.350 -0.019 0.000 0.267 50 T C 1.871 176.634 174.700 0.104 0.000 1.039 50 T CA 1.753 63.885 62.100 0.052 0.000 1.153 50 T CB -0.323 68.545 68.868 -0.000 0.000 0.863 50 T HN 0.302 nan 8.240 nan 0.000 0.428 51 L N 0.084 121.362 121.223 0.092 0.000 2.093 51 L HA -0.113 4.216 4.340 -0.019 0.000 0.208 51 L C 2.647 179.583 176.870 0.109 0.000 1.085 51 L CA 1.385 56.276 54.840 0.085 0.000 0.755 51 L CB -0.716 41.381 42.059 0.063 0.000 0.904 51 L HN 0.445 nan 8.230 nan 0.000 0.435 52 H N 0.066 119.171 119.070 0.058 0.000 2.321 52 H HA -0.255 4.290 4.556 -0.018 0.000 0.300 52 H C 2.265 177.630 175.328 0.062 0.000 1.087 52 H CA 2.093 58.169 56.048 0.046 0.000 1.319 52 H CB -0.135 29.651 29.762 0.039 0.000 1.379 52 H HN 0.311 nan 8.280 nan 0.000 0.501 53 F N 1.297 121.245 119.950 -0.002 0.000 2.069 53 F HA -0.221 4.295 4.527 -0.019 0.000 0.298 53 F C 2.515 178.248 175.800 -0.111 0.000 1.113 53 F CA 1.420 59.381 58.000 -0.065 0.000 1.214 53 F CB -0.426 38.567 39.000 -0.012 0.000 0.978 53 F HN 0.067 nan 8.300 nan 0.000 0.474 54 L N -0.090 121.268 121.223 0.225 0.000 2.131 54 L HA -0.168 4.161 4.340 -0.019 0.000 0.210 54 L C 2.435 179.279 176.870 -0.042 0.000 1.092 54 L CA 1.197 56.108 54.840 0.118 0.000 0.759 54 L CB -0.547 41.572 42.059 0.100 0.000 0.903 54 L HN 0.086 nan 8.230 nan 0.000 0.435 55 R N -0.812 119.632 120.500 -0.092 0.000 2.193 55 R HA -0.052 4.277 4.340 -0.019 0.000 0.213 55 R C 1.934 178.113 176.300 -0.201 0.000 1.055 55 R CA 1.569 57.594 56.100 -0.125 0.000 0.995 55 R CB -0.046 30.194 30.300 -0.100 0.000 0.893 55 R HN 0.471 nan 8.270 nan 0.000 0.459 56 T N -3.760 110.600 114.554 -0.323 0.000 2.958 56 T HA 0.350 4.689 4.350 -0.019 0.000 0.256 56 T C 0.700 175.183 174.700 -0.362 0.000 0.983 56 T CA -0.110 61.777 62.100 -0.354 0.000 0.924 56 T CB 0.450 69.010 68.868 -0.512 0.000 1.136 56 T HN 0.087 nan 8.240 nan 0.000 0.506 57 A N 0.615 123.135 122.820 -0.501 0.000 2.425 57 A HA 0.705 5.014 4.320 -0.019 0.000 0.242 57 A C 0.670 178.111 177.584 -0.239 0.000 1.077 57 A CA 0.190 51.905 52.037 -0.536 0.000 0.781 57 A CB -0.279 18.151 19.000 -0.950 0.000 1.020 57 A HN 1.071 nan 8.150 nan 0.000 0.494 58 G N -0.615 108.102 108.800 -0.139 0.000 2.691 58 G HA2 0.497 4.446 3.960 -0.019 0.000 0.298 58 G HA3 0.497 4.446 3.960 -0.019 0.000 0.298 58 G C -1.226 173.720 174.900 0.077 0.000 1.471 58 G CA -0.452 44.635 45.100 -0.021 0.000 0.912 58 G HN 1.087 nan 8.290 nan 0.000 0.553 59 H N 2.366 121.447 119.070 0.019 0.000 2.514 59 H HA 0.382 4.927 4.556 -0.019 0.000 0.226 59 H C -2.472 172.881 175.328 0.042 0.000 1.421 59 H CA -1.721 54.355 56.048 0.046 0.000 1.394 59 H CB 1.570 31.392 29.762 0.100 0.000 1.701 59 H HN 0.376 nan 8.280 nan 0.000 0.515 60 P HA 0.052 nan 4.420 nan 0.000 0.268 60 P C -0.620 176.739 177.300 0.099 0.000 1.205 60 P CA 0.126 63.279 63.100 0.087 0.000 0.771 60 P CB 1.580 33.316 31.700 0.061 0.000 0.858 61 L N 1.912 123.152 121.223 0.028 0.000 2.410 61 L HA 0.379 4.707 4.340 -0.019 0.000 0.270 61 L C 0.926 177.822 176.870 0.044 0.000 0.983 61 L CA -0.798 54.058 54.840 0.026 0.000 0.822 61 L CB 2.162 44.185 42.059 -0.059 0.000 1.285 61 L HN 0.347 nan 8.230 nan 0.000 0.409 62 T N -1.770 112.838 114.554 0.089 0.000 2.856 62 T HA 0.095 4.434 4.350 -0.019 0.000 0.306 62 T C 1.230 175.989 174.700 0.099 0.000 1.062 62 T CA -0.325 61.838 62.100 0.105 0.000 1.083 62 T CB 0.889 69.850 68.868 0.155 0.000 0.984 62 T HN 0.828 nan 8.240 nan 0.000 0.542 63 R N 0.294 120.848 120.500 0.090 0.000 2.105 63 R HA -0.146 4.183 4.340 -0.019 0.000 0.239 63 R C 2.099 178.447 176.300 0.080 0.000 1.135 63 R CA 1.476 57.612 56.100 0.059 0.000 0.967 63 R CB -0.808 29.521 30.300 0.049 0.000 0.861 63 R HN 0.810 nan 8.270 nan 0.000 0.442 64 W N 1.451 122.740 121.300 -0.017 0.000 2.335 64 W HA -0.137 4.511 4.660 -0.019 0.000 0.311 64 W C 2.338 178.850 176.519 -0.011 0.000 1.213 64 W CA 2.468 59.805 57.345 -0.015 0.000 1.274 64 W CB -0.293 29.162 29.460 -0.010 0.000 1.148 64 W HN 0.270 nan 8.180 nan 0.000 0.498 65 A N 0.090 123.034 122.820 0.208 0.000 1.902 65 A HA -0.200 4.109 4.320 -0.019 0.000 0.217 65 A C 1.924 179.423 177.584 -0.141 0.000 1.181 65 A CA 1.738 53.790 52.037 0.024 0.000 0.623 65 A CB -1.245 17.862 19.000 0.178 0.000 0.818 65 A HN 0.441 nan 8.150 nan 0.000 0.443 66 L N -0.130 121.040 121.223 -0.089 0.000 2.012 66 L HA -0.241 4.088 4.340 -0.019 0.000 0.210 66 L C 2.467 179.237 176.870 -0.167 0.000 1.073 66 L CA 2.506 57.281 54.840 -0.108 0.000 0.748 66 L CB -0.618 41.388 42.059 -0.088 0.000 0.891 66 L HN 0.519 nan 8.230 nan 0.000 0.431 67 Q N -1.367 118.300 119.800 -0.222 0.000 2.137 67 Q HA -0.046 4.283 4.340 -0.019 0.000 0.198 67 Q C 1.804 177.598 176.000 -0.344 0.000 0.960 67 Q CA 1.048 56.701 55.803 -0.250 0.000 0.847 67 Q CB 0.132 28.734 28.738 -0.227 0.000 0.915 67 Q HN 0.418 nan 8.270 nan 0.000 0.448 68 R N -0.730 119.419 120.500 -0.585 0.000 2.369 68 R HA 0.168 4.497 4.340 -0.019 0.000 0.210 68 R C 0.355 176.301 176.300 -0.589 0.000 0.881 68 R CA 0.261 55.942 56.100 -0.698 0.000 1.031 68 R CB 0.794 30.350 30.300 -1.240 0.000 1.184 68 R HN 0.125 nan 8.270 nan 0.000 0.581 69 Q N 1.323 120.801 119.800 -0.537 0.000 2.903 69 Q HA 0.237 4.566 4.340 -0.019 0.000 0.342 69 Q C -2.531 173.390 176.000 -0.131 0.000 0.808 69 Q CA -1.405 54.238 55.803 -0.267 0.000 1.004 69 Q CB 1.481 30.098 28.738 -0.203 0.000 1.470 69 Q HN -0.037 nan 8.270 nan 0.000 0.387 70 P HA 0.334 nan 4.420 nan 0.000 0.276 70 P C -2.539 174.740 177.300 -0.035 0.000 1.261 70 P CA -1.187 61.871 63.100 -0.071 0.000 0.800 70 P CB 0.176 31.833 31.700 -0.072 0.000 1.066 71 P HA 0.029 nan 4.420 nan 0.000 0.268 71 P C 0.262 177.544 177.300 -0.029 0.000 1.208 71 P CA 0.118 63.223 63.100 0.009 0.000 0.777 71 P CB 0.062 31.776 31.700 0.023 0.000 0.875 72 S N 2.426 118.126 115.700 -0.001 0.000 2.584 72 S HA 0.159 4.617 4.470 -0.019 0.000 0.270 72 S C -1.641 172.947 174.600 -0.020 0.000 1.346 72 S CA -0.725 57.470 58.200 -0.009 0.000 1.018 72 S CB -0.088 63.117 63.200 0.010 0.000 0.899 72 S HN 0.244 nan 8.310 nan 0.000 0.542 73 P HA -0.149 nan 4.420 nan 0.000 0.216 73 P C 1.415 178.723 177.300 0.014 0.000 1.153 73 P CA 1.416 64.507 63.100 -0.014 0.000 0.858 73 P CB 0.052 31.747 31.700 -0.008 0.000 0.789 74 K N -0.201 120.212 120.400 0.021 0.000 2.097 74 K HA -0.179 4.130 4.320 -0.019 0.000 0.205 74 K C 2.155 178.787 176.600 0.054 0.000 1.050 74 K CA 1.320 57.629 56.287 0.036 0.000 0.938 74 K CB -0.229 32.289 32.500 0.030 0.000 0.718 74 K HN 0.107 nan 8.250 nan 0.000 0.442 75 Q N 0.427 120.259 119.800 0.053 0.000 2.084 75 Q HA -0.127 4.201 4.340 -0.019 0.000 0.202 75 Q C 2.189 178.260 176.000 0.117 0.000 0.978 75 Q CA 1.471 57.323 55.803 0.081 0.000 0.844 75 Q CB -0.027 28.762 28.738 0.085 0.000 0.898 75 Q HN 0.345 nan 8.270 nan 0.000 0.426 76 L N 0.257 121.533 121.223 0.088 0.000 2.056 76 L HA -0.174 4.155 4.340 -0.019 0.000 0.207 76 L C 2.482 179.506 176.870 0.257 0.000 1.078 76 L CA 1.132 56.065 54.840 0.155 0.000 0.749 76 L CB -0.425 41.602 42.059 -0.053 0.000 0.901 76 L HN 0.328 nan 8.230 nan 0.000 0.433 77 E N 0.658 120.953 120.200 0.158 0.000 2.051 77 E HA -0.246 4.093 4.350 -0.019 0.000 0.192 77 E C 1.953 178.646 176.600 0.154 0.000 0.991 77 E CA 1.340 57.835 56.400 0.158 0.000 0.799 77 E CB 0.090 29.847 29.700 0.096 0.000 0.748 77 E HN 0.478 nan 8.360 nan 0.000 0.449 78 E N 0.437 120.705 120.200 0.113 0.000 2.085 78 E HA -0.247 4.092 4.350 -0.019 0.000 0.194 78 E C 2.102 178.754 176.600 0.087 0.000 0.994 78 E CA 1.338 57.788 56.400 0.085 0.000 0.801 78 E CB -0.098 29.645 29.700 0.071 0.000 0.743 78 E HN 0.353 nan 8.360 nan 0.000 0.453 79 E N 0.280 120.563 120.200 0.138 0.000 2.051 79 E HA -0.221 4.118 4.350 -0.019 0.000 0.192 79 E C 1.897 178.514 176.600 0.028 0.000 0.991 79 E CA 0.951 57.444 56.400 0.154 0.000 0.799 79 E CB -0.163 29.716 29.700 0.298 0.000 0.748 79 E HN 0.210 nan 8.360 nan 0.000 0.449 80 F N 1.214 121.031 119.950 -0.223 0.000 2.126 80 F HA -0.151 4.365 4.527 -0.019 0.000 0.299 80 F C 1.851 177.500 175.800 -0.251 0.000 1.096 80 F CA 1.363 59.070 58.000 -0.489 0.000 1.255 80 F CB -0.093 38.584 39.000 -0.538 0.000 0.997 80 F HN 0.021 nan 8.300 nan 0.000 0.479 81 L N -0.064 121.070 121.223 -0.148 0.000 2.376 81 L HA -0.140 4.188 4.340 -0.019 0.000 0.219 81 L C 2.128 178.838 176.870 -0.267 0.000 1.133 81 L CA 0.935 55.656 54.840 -0.199 0.000 0.816 81 L CB -0.546 41.503 42.059 -0.017 0.000 0.933 81 L HN 0.092 nan 8.230 nan 0.000 0.449 82 K N 0.321 120.579 120.400 -0.235 0.000 2.288 82 K HA 0.058 4.367 4.320 -0.019 0.000 0.201 82 K C 0.589 176.824 176.600 -0.608 0.000 1.048 82 K CA 0.436 56.545 56.287 -0.295 0.000 0.956 82 K CB 0.082 32.532 32.500 -0.083 0.000 0.746 82 K HN 0.254 nan 8.250 nan 0.000 0.461 83 I N 3.534 123.773 120.570 -0.552 0.000 2.452 83 I HA 0.055 4.214 4.170 -0.019 0.000 0.287 83 I C -2.184 173.590 176.117 -0.570 0.000 1.079 83 I CA -2.250 58.698 61.300 -0.587 0.000 1.387 83 I CB 0.246 38.016 38.000 -0.383 0.000 1.404 83 I HN -0.164 nan 8.210 nan 0.000 0.522 84 P HA 0.105 nan 4.420 nan 0.000 0.269 84 P C 0.349 177.462 177.300 -0.312 0.000 1.209 84 P CA -0.079 62.803 63.100 -0.363 0.000 0.776 84 P CB 0.790 32.326 31.700 -0.273 0.000 0.876 85 S N 1.587 117.108 115.700 -0.297 0.000 2.383 85 S HA -0.142 4.316 4.470 -0.019 0.000 0.227 85 S C 1.020 175.358 174.600 -0.437 0.000 1.026 85 S CA 1.092 59.026 58.200 -0.443 0.000 0.981 85 S CB -0.982 61.934 63.200 -0.473 0.000 0.818 85 S HN 0.708 nan 8.310 nan 0.000 0.472 86 N N -0.169 118.392 118.700 -0.231 0.000 2.714 86 N HA -0.178 4.551 4.740 -0.019 0.000 0.250 86 N C -1.046 174.414 175.510 -0.083 0.000 1.117 86 N CA 0.239 53.212 53.050 -0.128 0.000 0.719 86 N CB -1.999 36.425 38.487 -0.107 0.000 1.081 86 N HN 0.183 nan 8.380 nan 0.000 0.557 87 F N -0.142 119.798 119.950 -0.016 0.000 2.563 87 F HA 0.148 4.663 4.527 -0.019 0.000 0.363 87 F C 1.340 177.141 175.800 0.001 0.000 1.123 87 F CA -0.339 57.659 58.000 -0.003 0.000 1.307 87 F CB 0.338 39.336 39.000 -0.004 0.000 1.115 87 F HN 0.012 nan 8.300 nan 0.000 0.592 88 V N 1.061 121.116 119.914 0.234 0.000 2.607 88 V HA 0.610 4.718 4.120 -0.019 0.000 0.289 88 V C 0.096 176.244 176.094 0.091 0.000 1.053 88 V CA -0.933 61.440 62.300 0.123 0.000 0.996 88 V CB 0.917 32.787 31.823 0.079 0.000 0.995 88 V HN 0.799 nan 8.190 nan 0.000 0.476 89 S N 3.128 118.864 115.700 0.060 0.000 2.601 89 S HA 0.483 4.942 4.470 -0.019 0.000 0.271 89 S C -1.634 172.986 174.600 0.034 0.000 1.305 89 S CA -1.028 57.194 58.200 0.037 0.000 1.022 89 S CB 1.127 64.346 63.200 0.031 0.000 0.940 89 S HN 0.653 nan 8.310 nan 0.000 0.525 90 P HA -0.117 nan 4.420 nan 0.000 0.216 90 P C 0.887 178.222 177.300 0.058 0.000 1.150 90 P CA 1.331 64.472 63.100 0.068 0.000 0.843 90 P CB -0.031 31.710 31.700 0.068 0.000 0.787 91 E N -0.831 119.391 120.200 0.037 0.000 2.265 91 E HA -0.152 4.187 4.350 -0.019 0.000 0.196 91 E C 1.409 178.023 176.600 0.024 0.000 0.996 91 E CA 0.967 57.385 56.400 0.029 0.000 0.832 91 E CB -0.740 28.973 29.700 0.021 0.000 0.756 91 E HN 0.314 nan 8.360 nan 0.000 0.491 92 D N -0.322 120.091 120.400 0.023 0.000 2.347 92 D HA -0.014 4.615 4.640 -0.019 0.000 0.215 92 D C -0.193 176.111 176.300 0.007 0.000 0.976 92 D CA 0.357 54.368 54.000 0.018 0.000 0.884 92 D CB 0.199 41.014 40.800 0.025 0.000 0.915 92 D HN 0.082 nan 8.370 nan 0.000 0.526 93 L N 1.325 122.544 121.223 -0.007 0.000 2.280 93 L HA 0.229 4.558 4.340 -0.019 0.000 0.287 93 L C -0.612 176.247 176.870 -0.018 0.000 1.023 93 L CA -0.371 54.438 54.840 -0.052 0.000 0.819 93 L CB 1.644 43.594 42.059 -0.181 0.000 1.212 93 L HN -0.323 nan 8.230 nan 0.000 0.420 94 D N 6.026 126.423 120.400 -0.005 0.000 2.590 94 D HA 0.309 4.938 4.640 -0.019 0.000 0.280 94 D C -0.840 175.471 176.300 0.018 0.000 1.197 94 D CA -0.003 54.008 54.000 0.018 0.000 0.967 94 D CB -0.077 40.734 40.800 0.018 0.000 0.987 94 D HN 0.391 nan 8.370 nan 0.000 0.508 95 I N 3.001 123.587 120.570 0.028 0.000 2.563 95 I HA 0.257 4.415 4.170 -0.019 0.000 0.276 95 I C -2.270 173.880 176.117 0.055 0.000 1.074 95 I CA -2.025 59.287 61.300 0.020 0.000 1.124 95 I CB 1.892 39.856 38.000 -0.060 0.000 1.225 95 I HN -0.057 nan 8.210 nan 0.000 0.482 96 P HA 0.109 nan 4.420 nan 0.000 0.263 96 P C 0.995 178.269 177.300 -0.043 0.000 1.195 96 P CA 0.741 63.835 63.100 -0.009 0.000 0.762 96 P CB 0.664 32.362 31.700 -0.003 0.000 0.799 97 G N 2.973 111.711 108.800 -0.104 0.000 2.176 97 G HA2 -0.313 3.636 3.960 -0.019 0.000 0.253 97 G HA3 -0.313 3.636 3.960 -0.019 0.000 0.253 97 G C 0.885 175.672 174.900 -0.190 0.000 0.979 97 G CA 0.662 45.689 45.100 -0.122 0.000 0.641 97 G HN 0.786 nan 8.290 nan 0.000 0.530 98 H N -0.663 118.223 119.070 -0.308 0.000 2.457 98 H HA 0.465 5.010 4.556 -0.019 0.000 0.294 98 H C 2.559 177.692 175.328 -0.324 0.000 1.064 98 H CA 1.794 57.467 56.048 -0.625 0.000 1.330 98 H CB -0.531 28.489 29.762 -1.237 0.000 1.395 98 H HN 0.687 nan 8.280 nan 0.000 0.541 99 A N 1.021 123.402 122.820 -0.732 0.000 1.978 99 A HA -0.212 4.096 4.320 -0.019 0.000 0.220 99 A C 2.576 180.066 177.584 -0.156 0.000 1.170 99 A CA 1.857 53.631 52.037 -0.439 0.000 0.636 99 A CB -1.039 17.711 19.000 -0.417 0.000 0.810 99 A HN 0.707 nan 8.150 nan 0.000 0.448 100 S N -0.640 114.986 115.700 -0.123 0.000 2.507 100 S HA -0.039 4.420 4.470 -0.019 0.000 0.235 100 S C 1.310 175.912 174.600 0.003 0.000 0.988 100 S CA 1.273 59.442 58.200 -0.051 0.000 0.944 100 S CB -0.196 62.979 63.200 -0.040 0.000 0.762 100 S HN 0.621 nan 8.310 nan 0.000 0.526 101 K N 0.951 121.387 120.400 0.060 0.000 2.373 101 K HA 0.245 4.554 4.320 -0.019 0.000 0.202 101 K C -0.860 175.850 176.600 0.183 0.000 1.025 101 K CA -0.126 56.249 56.287 0.147 0.000 1.115 101 K CB 0.401 33.066 32.500 0.275 0.000 0.858 101 K HN 0.364 nan 8.250 nan 0.000 0.525 102 D N 0.916 121.400 120.400 0.139 0.000 2.217 102 D HA 0.095 4.724 4.640 -0.019 0.000 0.243 102 D C 0.538 176.825 176.300 -0.022 0.000 1.054 102 D CA -0.200 53.871 54.000 0.119 0.000 0.838 102 D CB 1.973 42.882 40.800 0.182 0.000 1.162 102 D HN -0.046 nan 8.370 nan 0.000 0.472 103 R N 1.966 122.400 120.500 -0.111 0.000 2.075 103 R HA -0.100 4.229 4.340 -0.019 0.000 0.232 103 R C -0.224 175.750 176.300 -0.544 0.000 1.126 103 R CA 1.227 57.093 56.100 -0.390 0.000 0.963 103 R CB 0.207 30.176 30.300 -0.552 0.000 0.858 103 R HN 0.407 nan 8.270 nan 0.000 0.435 104 Y N -0.094 120.221 120.300 0.023 0.000 2.338 104 Y HA 0.303 4.841 4.550 -0.019 0.000 0.333 104 Y C 0.447 176.350 175.900 0.005 0.000 0.968 104 Y CA -1.047 57.055 58.100 0.004 0.000 1.123 104 Y CB 2.011 40.466 38.460 -0.009 0.000 1.165 104 Y HN -0.201 nan 8.280 nan 0.000 0.452 105 K N 0.152 120.627 120.400 0.126 0.000 2.152 105 K HA -0.139 4.170 4.320 -0.019 0.000 0.206 105 K C 1.393 178.026 176.600 0.055 0.000 1.048 105 K CA 1.980 58.311 56.287 0.074 0.000 0.933 105 K CB -0.044 32.476 32.500 0.033 0.000 0.721 105 K HN 0.797 nan 8.250 nan 0.000 0.447 106 T N -1.602 112.955 114.554 0.006 0.000 3.086 106 T HA 0.219 4.558 4.350 -0.019 0.000 0.250 106 T C 0.687 175.262 174.700 -0.209 0.000 1.074 106 T CA -0.183 61.847 62.100 -0.116 0.000 0.988 106 T CB -0.087 68.660 68.868 -0.201 0.000 0.988 106 T HN -0.034 nan 8.240 nan 0.000 0.530 107 I N 2.444 122.985 120.570 -0.049 0.000 2.337 107 I HA 0.443 4.602 4.170 -0.019 0.000 0.285 107 I C -0.696 175.496 176.117 0.125 0.000 1.041 107 I CA -0.739 60.571 61.300 0.017 0.000 1.199 107 I CB 0.981 39.038 38.000 0.096 0.000 1.370 107 I HN 0.092 nan 8.210 nan 0.000 0.470 108 L N 7.596 128.898 121.223 0.132 0.000 2.341 108 L HA 0.633 4.962 4.340 -0.019 0.000 0.267 108 L C -2.444 174.501 176.870 0.125 0.000 1.009 108 L CA -2.017 52.902 54.840 0.132 0.000 0.819 108 L CB 2.423 44.529 42.059 0.078 0.000 1.323 108 L HN 0.282 nan 8.230 nan 0.000 0.425 109 P HA 0.138 nan 4.420 nan 0.000 0.282 109 P C -1.204 176.129 177.300 0.054 0.000 1.262 109 P CA -0.520 62.610 63.100 0.050 0.000 0.773 109 P CB 0.503 32.187 31.700 -0.027 0.000 0.879 110 N N 5.491 124.223 118.700 0.054 0.000 2.359 110 N HA -0.026 4.703 4.740 -0.019 0.000 0.261 110 N C -1.440 174.095 175.510 0.042 0.000 1.267 110 N CA -0.557 52.522 53.050 0.049 0.000 0.864 110 N CB -0.475 38.039 38.487 0.044 0.000 1.063 110 N HN 0.344 nan 8.380 nan 0.000 0.474 111 P HA -0.194 nan 4.420 nan 0.000 0.216 111 P C 1.375 178.705 177.300 0.050 0.000 1.150 111 P CA 1.582 64.708 63.100 0.043 0.000 0.837 111 P CB 0.099 31.820 31.700 0.036 0.000 0.786 112 Q N 0.106 119.934 119.800 0.048 0.000 2.226 112 Q HA -0.126 4.203 4.340 -0.019 0.000 0.204 112 Q C 1.886 177.932 176.000 0.076 0.000 0.975 112 Q CA 2.111 57.945 55.803 0.052 0.000 0.866 112 Q CB -1.587 27.176 28.738 0.041 0.000 0.915 112 Q HN 0.489 nan 8.270 nan 0.000 0.440 113 S N -0.979 114.773 115.700 0.087 0.000 2.701 113 S HA 0.224 4.683 4.470 -0.019 0.000 0.242 113 S C 0.657 175.331 174.600 0.123 0.000 1.025 113 S CA -0.149 58.139 58.200 0.146 0.000 1.016 113 S CB -0.130 63.144 63.200 0.124 0.000 0.977 113 S HN 0.795 nan 8.310 nan 0.000 0.546 114 R N 0.917 121.447 120.500 0.049 0.000 2.643 114 R HA 0.483 4.812 4.340 -0.019 0.000 0.270 114 R C -0.715 175.513 176.300 -0.120 0.000 1.061 114 R CA -0.553 55.512 56.100 -0.058 0.000 1.107 114 R CB 0.250 30.524 30.300 -0.043 0.000 0.999 114 R HN 0.037 nan 8.270 nan 0.000 0.460 115 V N 3.129 122.844 119.914 -0.331 0.000 2.455 115 V HA 0.089 4.197 4.120 -0.019 0.000 0.273 115 V C 0.078 176.070 176.094 -0.169 0.000 1.045 115 V CA -0.574 61.486 62.300 -0.401 0.000 0.976 115 V CB 0.672 32.154 31.823 -0.569 0.000 0.993 115 V HN 0.801 nan 8.190 nan 0.000 0.475 116 C N 6.548 125.827 119.300 -0.035 0.000 2.319 116 C HA 0.550 4.998 4.460 -0.019 0.000 0.335 116 C C 0.352 175.347 174.990 0.008 0.000 1.274 116 C CA -1.025 57.995 59.018 0.002 0.000 1.806 116 C CB 0.105 27.877 27.740 0.053 0.000 2.329 116 C HN 0.724 nan 8.230 nan 0.000 0.524 117 L N 3.129 124.355 121.223 0.005 0.000 2.371 117 L HA 0.446 4.774 4.340 -0.019 0.000 0.272 117 L C 1.206 178.107 176.870 0.051 0.000 1.124 117 L CA 0.263 55.117 54.840 0.022 0.000 0.816 117 L CB 0.360 42.434 42.059 0.026 0.000 1.129 117 L HN 0.941 nan 8.230 nan 0.000 0.448 118 G N 1.983 110.820 108.800 0.062 0.000 2.516 118 G HA2 0.213 4.162 3.960 -0.019 0.000 0.276 118 G HA3 0.213 4.162 3.960 -0.019 0.000 0.276 118 G C 0.332 175.273 174.900 0.069 0.000 1.390 118 G CA -0.560 44.581 45.100 0.067 0.000 1.050 118 G HN 0.652 nan 8.290 nan 0.000 0.519 119 R N 0.184 120.724 120.500 0.066 0.000 2.893 119 R HA 0.248 4.576 4.340 -0.019 0.000 0.317 119 R C 1.362 177.698 176.300 0.061 0.000 1.239 119 R CA 0.113 56.250 56.100 0.062 0.000 1.128 119 R CB 0.412 30.745 30.300 0.055 0.000 1.377 119 R HN 0.413 nan 8.270 nan 0.000 0.583 120 A N 0.353 123.208 122.820 0.059 0.000 2.208 120 A HA -0.026 4.283 4.320 -0.019 0.000 0.209 120 A C 0.807 178.407 177.584 0.027 0.000 1.161 120 A CA 0.512 52.566 52.037 0.028 0.000 0.782 120 A CB 0.211 19.174 19.000 -0.061 0.000 0.816 120 A HN 0.318 nan 8.150 nan 0.000 0.477 121 Q N -0.011 119.824 119.800 0.058 0.000 2.421 121 Q HA 0.484 4.813 4.340 -0.019 0.000 0.242 121 Q C 1.085 177.112 176.000 0.046 0.000 1.024 121 Q CA 0.203 56.041 55.803 0.058 0.000 0.891 121 Q CB 1.113 29.907 28.738 0.094 0.000 1.222 121 Q HN 0.521 nan 8.270 nan 0.000 0.483 122 S N 2.285 118.002 115.700 0.029 0.000 2.507 122 S HA -0.193 4.266 4.470 -0.019 0.000 0.235 122 S C 1.856 176.471 174.600 0.025 0.000 0.988 122 S CA 1.578 59.791 58.200 0.023 0.000 0.944 122 S CB -0.155 63.050 63.200 0.008 0.000 0.762 122 S HN 0.680 nan 8.310 nan 0.000 0.526 123 Q N -0.653 119.167 119.800 0.033 0.000 2.250 123 Q HA 0.477 4.806 4.340 -0.019 0.000 0.200 123 Q C 1.079 177.104 176.000 0.041 0.000 0.941 123 Q CA 1.217 57.041 55.803 0.035 0.000 0.872 123 Q CB -0.901 27.862 28.738 0.042 0.000 0.965 123 Q HN 0.941 nan 8.270 nan 0.000 0.480 124 E N 1.209 121.439 120.200 0.051 0.000 2.256 124 E HA 0.461 4.800 4.350 -0.019 0.000 0.267 124 E C -0.161 176.472 176.600 0.054 0.000 0.892 124 E CA -0.058 56.375 56.400 0.055 0.000 0.775 124 E CB 1.278 31.020 29.700 0.070 0.000 1.207 124 E HN 0.520 nan 8.360 nan 0.000 0.420 125 D N -0.147 120.284 120.400 0.051 0.000 2.389 125 D HA 0.167 4.796 4.640 -0.019 0.000 0.206 125 D C 0.979 177.313 176.300 0.057 0.000 1.055 125 D CA 0.698 54.727 54.000 0.048 0.000 0.856 125 D CB 0.273 41.096 40.800 0.038 0.000 0.957 125 D HN 0.586 nan 8.370 nan 0.000 0.509 126 G N 0.569 109.412 108.800 0.070 0.000 2.511 126 G HA2 0.388 4.337 3.960 -0.019 0.000 0.316 126 G HA3 0.388 4.337 3.960 -0.019 0.000 0.316 126 G C -0.057 174.903 174.900 0.101 0.000 1.210 126 G CA -0.274 44.879 45.100 0.088 0.000 0.969 126 G HN 0.111 nan 8.290 nan 0.000 0.492 127 D N -2.181 118.290 120.400 0.117 0.000 2.440 127 D HA 0.059 4.688 4.640 -0.019 0.000 0.216 127 D C -0.365 176.005 176.300 0.116 0.000 1.150 127 D CA -0.598 53.462 54.000 0.100 0.000 0.832 127 D CB -0.247 40.602 40.800 0.082 0.000 0.992 127 D HN 0.218 nan 8.370 nan 0.000 0.502 128 Y N 1.096 121.413 120.300 0.028 0.000 2.336 128 Y HA 0.496 5.036 4.550 -0.017 0.000 0.335 128 Y C -0.634 175.273 175.900 0.011 0.000 1.046 128 Y CA -0.732 57.382 58.100 0.022 0.000 1.198 128 Y CB 0.626 39.116 38.460 0.051 0.000 1.182 128 Y HN 0.021 nan 8.280 nan 0.000 0.502 129 I N 6.140 126.276 120.570 -0.723 0.000 2.722 129 I HA 0.256 4.415 4.170 -0.019 0.000 0.295 129 I C -1.166 174.403 176.117 -0.913 0.000 1.161 129 I CA -0.927 59.984 61.300 -0.648 0.000 1.032 129 I CB 1.620 39.438 38.000 -0.303 0.000 1.244 129 I HN 0.612 nan 8.210 nan 0.000 0.421 130 N N 6.293 124.647 118.700 -0.577 0.000 2.549 130 N HA 0.472 5.201 4.740 -0.019 0.000 0.267 130 N C -1.168 174.219 175.510 -0.205 0.000 1.182 130 N CA 0.288 53.151 53.050 -0.313 0.000 1.019 130 N CB 0.206 38.670 38.487 -0.038 0.000 1.380 130 N HN 0.667 nan 8.380 nan 0.000 0.505 131 A N 2.960 125.636 122.820 -0.240 0.000 2.594 131 A HA 0.584 4.893 4.320 -0.019 0.000 0.296 131 A C -1.291 176.161 177.584 -0.219 0.000 1.061 131 A CA -0.895 51.021 52.037 -0.203 0.000 0.689 131 A CB 1.046 19.892 19.000 -0.256 0.000 1.280 131 A HN 0.587 nan 8.150 nan 0.000 0.406 132 N N -0.152 118.442 118.700 -0.176 0.000 2.235 132 N HA 0.578 5.307 4.740 -0.019 0.000 0.293 132 N C -1.578 173.843 175.510 -0.147 0.000 1.083 132 N CA -0.461 52.498 53.050 -0.151 0.000 0.801 132 N CB 1.140 39.609 38.487 -0.030 0.000 1.559 132 N HN 0.553 nan 8.380 nan 0.000 0.472 133 Y N 1.353 121.654 120.300 0.001 0.000 2.610 133 Y HA 0.157 4.695 4.550 -0.019 0.000 0.332 133 Y C 0.304 176.230 175.900 0.044 0.000 1.201 133 Y CA 0.136 58.246 58.100 0.017 0.000 1.465 133 Y CB 0.306 38.767 38.460 0.001 0.000 1.283 133 Y HN 0.223 nan 8.280 nan 0.000 0.563 134 I N 4.037 124.757 120.570 0.251 0.000 2.465 134 I HA 0.366 4.525 4.170 -0.019 0.000 0.291 134 I C 0.077 176.335 176.117 0.235 0.000 1.014 134 I CA -1.237 60.192 61.300 0.216 0.000 1.093 134 I CB 1.704 39.833 38.000 0.216 0.000 1.267 134 I HN 0.575 nan 8.210 nan 0.000 0.431 135 R N 2.482 123.078 120.500 0.159 0.000 2.641 135 R HA 0.478 4.807 4.340 -0.019 0.000 0.269 135 R C 0.732 177.149 176.300 0.194 0.000 1.074 135 R CA -0.027 56.146 56.100 0.121 0.000 1.133 135 R CB 0.886 31.221 30.300 0.059 0.000 1.029 135 R HN 0.884 nan 8.270 nan 0.000 0.488 136 G N 0.612 109.504 108.800 0.152 0.000 3.099 136 G HA2 0.052 4.001 3.960 -0.019 0.000 0.151 136 G HA3 0.052 4.001 3.960 -0.019 0.000 0.151 136 G C -1.206 173.786 174.900 0.153 0.000 1.265 136 G CA -0.484 44.752 45.100 0.227 0.000 0.981 136 G HN 0.555 nan 8.290 nan 0.000 0.601 137 Y N 1.295 121.617 120.300 0.037 0.000 2.805 137 Y HA 0.124 4.662 4.550 -0.020 0.000 0.331 137 Y C 0.689 176.586 175.900 -0.006 0.000 1.241 137 Y CA 1.073 59.175 58.100 0.003 0.000 1.546 137 Y CB 0.138 38.590 38.460 -0.013 0.000 1.248 137 Y HN 0.592 nan 8.280 nan 0.000 0.559 138 D N 3.963 124.018 120.400 -0.576 0.000 2.911 138 D HA -0.198 4.431 4.640 -0.019 0.000 0.227 138 D C 1.028 177.228 176.300 -0.166 0.000 1.164 138 D CA 1.844 55.594 54.000 -0.416 0.000 0.782 138 D CB -1.402 39.147 40.800 -0.418 0.000 1.094 138 D HN 1.205 nan 8.370 nan 0.000 0.425 139 G N -0.041 108.700 108.800 -0.098 0.000 2.148 139 G HA2 -0.403 3.546 3.960 -0.019 0.000 0.254 139 G HA3 -0.403 3.546 3.960 -0.019 0.000 0.254 139 G C 0.333 175.220 174.900 -0.022 0.000 0.981 139 G CA 0.621 45.694 45.100 -0.045 0.000 0.670 139 G HN 0.641 nan 8.290 nan 0.000 0.528 140 K N 0.971 121.367 120.400 -0.007 0.000 2.484 140 K HA 0.187 4.496 4.320 -0.019 0.000 0.280 140 K C 0.447 177.040 176.600 -0.013 0.000 1.013 140 K CA -0.092 56.191 56.287 -0.006 0.000 1.029 140 K CB 0.313 32.821 32.500 0.013 0.000 0.902 140 K HN 0.236 nan 8.250 nan 0.000 0.481 141 E N 3.872 124.051 120.200 -0.035 0.000 2.373 141 E HA -0.032 4.307 4.350 -0.019 0.000 0.267 141 E C -0.264 176.298 176.600 -0.064 0.000 1.032 141 E CA 0.177 56.547 56.400 -0.050 0.000 0.889 141 E CB 0.662 30.312 29.700 -0.084 0.000 0.984 141 E HN 0.563 nan 8.360 nan 0.000 0.425 142 K N 0.262 120.637 120.400 -0.041 0.000 3.071 142 K HA -0.172 4.137 4.320 -0.019 0.000 0.265 142 K C 0.847 177.422 176.600 -0.043 0.000 1.060 142 K CA 0.223 56.501 56.287 -0.015 0.000 0.767 142 K CB -1.938 30.464 32.500 -0.163 0.000 1.241 142 K HN 0.232 nan 8.250 nan 0.000 0.486 143 V N -0.883 118.972 119.914 -0.098 0.000 2.591 143 V HA -0.127 3.981 4.120 -0.019 0.000 0.249 143 V C 0.888 176.638 176.094 -0.573 0.000 1.053 143 V CA 1.373 63.456 62.300 -0.363 0.000 1.068 143 V CB -0.424 31.127 31.823 -0.454 0.000 0.689 143 V HN 0.308 nan 8.190 nan 0.000 0.462 144 Y N -2.073 118.267 120.300 0.067 0.000 2.605 144 Y HA 0.697 5.240 4.550 -0.012 0.000 0.343 144 Y C -0.358 175.584 175.900 0.070 0.000 1.036 144 Y CA -1.204 56.934 58.100 0.064 0.000 1.065 144 Y CB 1.688 40.187 38.460 0.065 0.000 1.288 144 Y HN -0.185 nan 8.280 nan 0.000 0.481 145 I N 1.954 122.636 120.570 0.186 0.000 2.389 145 I HA 0.594 4.753 4.170 -0.019 0.000 0.288 145 I C -0.548 175.607 176.117 0.064 0.000 0.999 145 I CA -0.829 60.502 61.300 0.050 0.000 1.129 145 I CB 1.489 39.435 38.000 -0.091 0.000 1.288 145 I HN 0.735 nan 8.210 nan 0.000 0.444 146 A N 4.592 127.435 122.820 0.039 0.000 2.301 146 A HA 0.756 5.065 4.320 -0.019 0.000 0.298 146 A C -0.165 177.419 177.584 0.000 0.000 1.185 146 A CA -0.194 51.861 52.037 0.030 0.000 0.830 146 A CB 1.052 20.065 19.000 0.022 0.000 1.112 146 A HN 0.636 nan 8.150 nan 0.000 0.508 147 T N 1.004 115.577 114.554 0.032 0.000 2.868 147 T HA 0.469 4.808 4.350 -0.019 0.000 0.306 147 T C -0.477 174.248 174.700 0.042 0.000 1.224 147 T CA -0.579 61.525 62.100 0.007 0.000 1.012 147 T CB 1.140 69.993 68.868 -0.025 0.000 1.221 147 T HN 0.900 nan 8.240 nan 0.000 0.499 148 Q N 1.494 121.299 119.800 0.009 0.000 2.443 148 Q HA 0.531 4.860 4.340 -0.019 0.000 0.232 148 Q C 0.649 176.597 176.000 -0.087 0.000 1.026 148 Q CA -0.674 55.144 55.803 0.025 0.000 0.924 148 Q CB 0.062 28.818 28.738 0.031 0.000 1.256 148 Q HN 0.755 nan 8.270 nan 0.000 0.519 149 G N 1.822 110.599 108.800 -0.039 0.000 2.340 149 G HA2 0.266 4.215 3.960 -0.019 0.000 0.245 149 G HA3 0.266 4.215 3.960 -0.019 0.000 0.245 149 G C -2.332 172.396 174.900 -0.287 0.000 1.294 149 G CA -0.921 44.062 45.100 -0.194 0.000 0.896 149 G HN 0.474 nan 8.290 nan 0.000 0.522 150 P HA 0.028 nan 4.420 nan 0.000 0.266 150 P C 0.241 177.423 177.300 -0.197 0.000 1.193 150 P CA 0.463 63.316 63.100 -0.411 0.000 0.770 150 P CB 0.550 31.823 31.700 -0.712 0.000 0.836 151 M N 4.521 124.043 119.600 -0.130 0.000 2.573 151 M HA 0.285 4.754 4.480 -0.019 0.000 0.309 151 M C -1.447 174.827 176.300 -0.044 0.000 1.202 151 M CA -2.133 53.122 55.300 -0.075 0.000 0.975 151 M CB 0.901 33.461 32.600 -0.066 0.000 1.600 151 M HN 0.174 nan 8.290 nan 0.000 0.479 152 P HA -0.194 nan 4.420 nan 0.000 0.216 152 P C 0.631 177.954 177.300 0.038 0.000 1.154 152 P CA 1.441 64.552 63.100 0.017 0.000 0.865 152 P CB -0.235 31.474 31.700 0.015 0.000 0.789 153 N N -1.205 117.510 118.700 0.024 0.000 2.571 153 N HA -0.059 4.670 4.740 -0.019 0.000 0.189 153 N C 0.801 176.340 175.510 0.047 0.000 1.154 153 N CA 1.496 54.571 53.050 0.041 0.000 0.907 153 N CB -1.110 37.394 38.487 0.029 0.000 0.977 153 N HN 0.225 nan 8.380 nan 0.000 0.449 154 T N -4.117 110.449 114.554 0.021 0.000 3.084 154 T HA 0.279 4.617 4.350 -0.019 0.000 0.270 154 T C 1.464 176.164 174.700 0.001 0.000 1.008 154 T CA -0.288 61.821 62.100 0.015 0.000 0.900 154 T CB -0.151 68.707 68.868 -0.017 0.000 1.084 154 T HN -0.122 nan 8.240 nan 0.000 0.538 155 V N 1.884 121.808 119.914 0.016 0.000 2.295 155 V HA -0.152 3.957 4.120 -0.019 0.000 0.246 155 V C 2.910 179.103 176.094 0.164 0.000 1.049 155 V CA 2.274 64.570 62.300 -0.006 0.000 1.024 155 V CB -0.874 30.958 31.823 0.015 0.000 0.648 155 V HN 0.550 nan 8.190 nan 0.000 0.447 156 S N -0.078 115.788 115.700 0.276 0.000 2.368 156 S HA -0.222 4.237 4.470 -0.019 0.000 0.225 156 S C 1.728 176.510 174.600 0.303 0.000 1.030 156 S CA 1.587 60.030 58.200 0.406 0.000 0.999 156 S CB -0.449 62.967 63.200 0.360 0.000 0.844 156 S HN 0.626 nan 8.310 nan 0.000 0.459 157 D N 0.796 121.297 120.400 0.168 0.000 2.104 157 D HA -0.101 4.528 4.640 -0.019 0.000 0.194 157 D C 1.580 177.871 176.300 -0.015 0.000 0.994 157 D CA 0.859 54.907 54.000 0.081 0.000 0.830 157 D CB -0.436 40.388 40.800 0.040 0.000 0.959 157 D HN 0.405 nan 8.370 nan 0.000 0.452 158 F N -0.045 119.765 119.950 -0.233 0.000 2.095 158 F HA -0.180 4.338 4.527 -0.014 0.000 0.298 158 F C 2.078 177.605 175.800 -0.454 0.000 1.104 158 F CA 1.549 59.277 58.000 -0.453 0.000 1.232 158 F CB -0.474 38.074 39.000 -0.754 0.000 0.987 158 F HN -0.028 nan 8.300 nan 0.000 0.475 159 W N 0.791 122.023 121.300 -0.113 0.000 2.402 159 W HA -0.092 4.554 4.660 -0.024 0.000 0.286 159 W C 2.564 178.636 176.519 -0.746 0.000 1.221 159 W CA 1.093 58.210 57.345 -0.380 0.000 1.257 159 W CB -0.538 28.766 29.460 -0.260 0.000 1.120 159 W HN 0.128 nan 8.180 nan 0.000 0.551 160 E N 0.754 120.777 120.200 -0.295 0.000 2.085 160 E HA -0.308 4.030 4.350 -0.019 0.000 0.194 160 E C 2.138 178.681 176.600 -0.095 0.000 0.994 160 E CA 1.722 58.052 56.400 -0.116 0.000 0.801 160 E CB -0.350 29.472 29.700 0.203 0.000 0.743 160 E HN 0.290 nan 8.360 nan 0.000 0.453 161 M N 0.148 119.629 119.600 -0.199 0.000 2.086 161 M HA -0.163 4.305 4.480 -0.019 0.000 0.261 161 M C 2.106 178.256 176.300 -0.250 0.000 1.067 161 M CA 1.371 56.527 55.300 -0.239 0.000 1.116 161 M CB 0.034 32.412 32.600 -0.370 0.000 1.348 161 M HN 0.091 nan 8.290 nan 0.000 0.407 162 V N 0.012 119.707 119.914 -0.365 0.000 2.287 162 V HA -0.333 3.775 4.120 -0.019 0.000 0.248 162 V C 2.111 178.168 176.094 -0.063 0.000 1.053 162 V CA 2.284 64.442 62.300 -0.237 0.000 1.027 162 V CB -1.052 30.661 31.823 -0.184 0.000 0.646 162 V HN 0.758 nan 8.190 nan 0.000 0.447 163 W N 0.711 121.884 121.300 -0.211 0.000 2.353 163 W HA -0.251 4.414 4.660 0.008 0.000 0.319 163 W C 2.611 179.089 176.519 -0.068 0.000 1.207 163 W CA 2.293 59.564 57.345 -0.123 0.000 1.291 163 W CB -0.420 28.944 29.460 -0.160 0.000 1.159 163 W HN 0.359 nan 8.180 nan 0.000 0.478 164 Q N 0.170 120.055 119.800 0.141 0.000 2.124 164 Q HA -0.204 4.125 4.340 -0.019 0.000 0.202 164 Q C 1.353 177.340 176.000 -0.020 0.000 0.977 164 Q CA 1.657 57.508 55.803 0.079 0.000 0.850 164 Q CB -0.296 28.503 28.738 0.102 0.000 0.901 164 Q HN 0.141 nan 8.270 nan 0.000 0.429 165 E N 0.711 120.883 120.200 -0.047 0.000 2.465 165 E HA -0.005 4.334 4.350 -0.019 0.000 0.191 165 E C -0.636 175.914 176.600 -0.083 0.000 1.053 165 E CA 0.151 56.530 56.400 -0.035 0.000 0.869 165 E CB 0.201 29.897 29.700 -0.007 0.000 0.977 165 E HN 0.431 nan 8.360 nan 0.000 0.483 166 E N 0.291 120.397 120.200 -0.156 0.000 2.228 166 E HA -0.177 4.162 4.350 -0.019 0.000 0.213 166 E C -0.504 176.023 176.600 -0.121 0.000 1.282 166 E CA 0.104 56.390 56.400 -0.191 0.000 0.707 166 E CB -1.621 27.974 29.700 -0.175 0.000 1.150 166 E HN -0.028 nan 8.360 nan 0.000 0.362 167 V N 1.692 121.545 119.914 -0.102 0.000 2.508 167 V HA 0.023 4.131 4.120 -0.019 0.000 0.281 167 V C 1.452 177.531 176.094 -0.025 0.000 1.041 167 V CA 1.087 63.350 62.300 -0.062 0.000 1.016 167 V CB 1.532 33.306 31.823 -0.083 0.000 0.984 167 V HN 0.523 nan 8.190 nan 0.000 0.478 168 S N 4.100 119.793 115.700 -0.011 0.000 2.540 168 S HA 0.354 4.813 4.470 -0.019 0.000 0.222 168 S C -0.220 174.408 174.600 0.047 0.000 1.008 168 S CA -0.199 58.013 58.200 0.020 0.000 0.939 168 S CB 0.269 63.469 63.200 0.000 0.000 0.865 168 S HN 0.442 nan 8.310 nan 0.000 0.499 169 L N 1.304 122.550 121.223 0.038 0.000 2.436 169 L HA 0.678 5.007 4.340 -0.019 0.000 0.268 169 L C -1.768 175.126 176.870 0.039 0.000 0.974 169 L CA -0.866 53.998 54.840 0.039 0.000 0.826 169 L CB 1.814 43.882 42.059 0.016 0.000 1.291 169 L HN 0.209 nan 8.230 nan 0.000 0.406 170 I N 5.297 125.888 120.570 0.035 0.000 2.436 170 I HA 0.514 4.673 4.170 -0.019 0.000 0.289 170 I C -0.919 175.074 176.117 -0.207 0.000 1.010 170 I CA -0.915 60.394 61.300 0.014 0.000 1.098 170 I CB 2.089 40.219 38.000 0.216 0.000 1.266 170 I HN 0.232 nan 8.210 nan 0.000 0.434 171 V N 7.000 126.764 119.914 -0.250 0.000 2.378 171 V HA 0.411 4.519 4.120 -0.019 0.000 0.288 171 V C -0.149 175.623 176.094 -0.536 0.000 1.016 171 V CA -0.483 61.545 62.300 -0.454 0.000 0.840 171 V CB 1.572 33.013 31.823 -0.636 0.000 0.994 171 V HN 0.710 nan 8.190 nan 0.000 0.431 172 M N 6.898 126.147 119.600 -0.585 0.000 2.227 172 M HA 0.664 5.133 4.480 -0.019 0.000 0.335 172 M C -1.817 174.285 176.300 -0.330 0.000 1.053 172 M CA -0.477 54.425 55.300 -0.664 0.000 0.973 172 M CB 1.268 33.541 32.600 -0.545 0.000 1.623 172 M HN 0.527 nan 8.290 nan 0.000 0.434 173 L N 4.692 125.747 121.223 -0.280 0.000 2.325 173 L HA 0.719 5.048 4.340 -0.019 0.000 0.281 173 L C -0.198 176.679 176.870 0.011 0.000 1.004 173 L CA -0.313 54.495 54.840 -0.054 0.000 0.823 173 L CB 1.818 43.750 42.059 -0.212 0.000 1.236 173 L HN 0.763 nan 8.230 nan 0.000 0.415 174 T N 0.950 115.599 114.554 0.158 0.000 2.762 174 T HA 0.421 4.760 4.350 -0.019 0.000 0.301 174 T C -1.730 173.087 174.700 0.195 0.000 1.299 174 T CA -0.490 61.698 62.100 0.147 0.000 1.005 174 T CB 1.991 70.942 68.868 0.139 0.000 1.377 174 T HN 0.492 nan 8.240 nan 0.000 0.504 175 Q N 2.523 122.419 119.800 0.159 0.000 2.394 175 Q HA 0.611 4.939 4.340 -0.019 0.000 0.259 175 Q C -0.888 175.178 176.000 0.109 0.000 1.021 175 Q CA -0.409 55.474 55.803 0.133 0.000 0.805 175 Q CB 0.398 29.216 28.738 0.132 0.000 1.226 175 Q HN 0.643 nan 8.270 nan 0.000 0.476 184 V N 2.833 122.772 119.914 0.042 0.000 2.872 184 V HA 0.141 4.249 4.120 -0.019 0.000 0.307 184 V C 0.471 176.584 176.094 0.033 0.000 1.072 184 V CA 0.514 62.816 62.300 0.003 0.000 1.148 184 V CB 0.569 32.383 31.823 -0.015 0.000 0.954 184 V HN 0.877 nan 8.190 nan 0.000 0.490 185 H N 6.900 125.755 119.070 -0.358 0.000 2.878 185 H HA 0.148 4.693 4.556 -0.018 0.000 0.290 185 H C -0.129 174.787 175.328 -0.687 0.000 1.065 185 H CA 0.343 55.831 56.048 -0.933 0.000 1.477 185 H CB 0.446 29.519 29.762 -1.148 0.000 1.484 185 H HN 0.870 nan 8.280 nan 0.000 0.504 186 Y N 1.258 121.299 120.300 -0.433 0.000 2.458 186 Y HA 0.143 4.681 4.550 -0.020 0.000 0.256 186 Y C -0.309 175.673 175.900 0.137 0.000 1.159 186 Y CA -1.314 56.675 58.100 -0.183 0.000 1.261 186 Y CB -0.235 38.033 38.460 -0.320 0.000 1.119 186 Y HN 0.444 nan 8.280 nan 0.000 0.524 187 W N 1.314 122.559 121.300 -0.092 0.000 2.706 187 W HA 0.857 5.506 4.660 -0.019 0.000 0.346 187 W C -3.095 173.510 176.519 0.142 0.000 1.071 187 W CA -3.027 54.373 57.345 0.092 0.000 1.206 187 W CB 0.607 29.937 29.460 -0.218 0.000 1.413 187 W HN -0.283 nan 8.180 nan 0.000 0.542 188 P HA 0.270 nan 4.420 nan 0.000 0.281 188 P C 0.334 177.743 177.300 0.182 0.000 1.264 188 P CA -0.235 62.961 63.100 0.160 0.000 0.824 188 P CB 2.044 33.825 31.700 0.135 0.000 1.092 189 T N -0.204 114.414 114.554 0.105 0.000 2.904 189 T HA -0.040 4.299 4.350 -0.019 0.000 0.267 189 T C 1.037 175.798 174.700 0.103 0.000 1.059 189 T CA 1.453 63.627 62.100 0.123 0.000 1.137 189 T CB 0.002 68.918 68.868 0.080 0.000 0.879 189 T HN 0.547 nan 8.240 nan 0.000 0.467 190 E N -0.500 119.745 120.200 0.074 0.000 3.454 190 E HA 0.198 4.537 4.350 -0.019 0.000 0.208 190 E C 0.021 176.647 176.600 0.043 0.000 1.153 190 E CA -0.012 56.420 56.400 0.054 0.000 1.553 190 E CB 1.059 30.779 29.700 0.034 0.000 1.423 190 E HN 0.080 nan 8.360 nan 0.000 0.662 191 E N 0.812 121.024 120.200 0.020 0.000 2.397 191 E HA 0.235 4.574 4.350 -0.019 0.000 0.293 191 E C -2.073 174.490 176.600 -0.062 0.000 0.930 191 E CA -0.525 55.869 56.400 -0.009 0.000 0.793 191 E CB 1.639 31.330 29.700 -0.016 0.000 1.259 191 E HN 0.193 nan 8.360 nan 0.000 0.406 192 E N 1.265 121.389 120.200 -0.125 0.000 2.367 192 E HA 0.536 4.875 4.350 -0.019 0.000 0.273 192 E C -0.853 175.465 176.600 -0.470 0.000 0.903 192 E CA -0.744 55.460 56.400 -0.327 0.000 0.764 192 E CB 2.289 31.700 29.700 -0.482 0.000 1.252 192 E HN 0.541 nan 8.360 nan 0.000 0.446 193 T N 1.670 115.929 114.554 -0.493 0.000 2.794 193 T HA 0.528 4.867 4.350 -0.019 0.000 0.280 193 T C -0.941 173.474 174.700 -0.474 0.000 0.987 193 T CA -0.415 61.469 62.100 -0.361 0.000 0.993 193 T CB 0.149 68.914 68.868 -0.173 0.000 0.939 193 T HN 0.201 nan 8.240 nan 0.000 0.449 194 Y N 1.753 122.121 120.300 0.113 0.000 2.363 194 Y HA 0.522 5.060 4.550 -0.020 0.000 0.325 194 Y C 1.139 177.175 175.900 0.227 0.000 0.984 194 Y CA -0.474 57.750 58.100 0.207 0.000 1.248 194 Y CB 1.153 39.827 38.460 0.356 0.000 1.116 194 Y HN 1.002 nan 8.280 nan 0.000 0.470 195 G N 4.113 113.058 108.800 0.243 0.000 2.634 195 G HA2 -0.312 3.637 3.960 -0.019 0.000 0.309 195 G HA3 -0.312 3.637 3.960 -0.019 0.000 0.309 195 G C -1.491 173.396 174.900 -0.023 0.000 1.265 195 G CA 0.176 45.349 45.100 0.122 0.000 0.998 195 G HN 0.547 nan 8.290 nan 0.000 0.551 196 P HA 0.293 nan 4.420 nan 0.000 0.253 196 P C -0.298 176.688 177.300 -0.522 0.000 1.260 196 P CA 0.387 63.240 63.100 -0.411 0.000 0.800 196 P CB -0.128 31.303 31.700 -0.449 0.000 1.162 197 F N 0.325 120.322 119.950 0.078 0.000 2.444 197 F HA 0.469 4.983 4.527 -0.021 0.000 0.342 197 F C 0.809 176.592 175.800 -0.028 0.000 1.121 197 F CA -1.023 56.994 58.000 0.029 0.000 0.997 197 F CB 1.627 40.669 39.000 0.069 0.000 1.130 197 F HN -0.243 nan 8.300 nan 0.000 0.454 198 Q N 4.071 123.928 119.800 0.095 0.000 2.290 198 Q HA 0.542 4.871 4.340 -0.019 0.000 0.259 198 Q C -1.287 174.709 176.000 -0.006 0.000 0.941 198 Q CA -0.598 55.205 55.803 0.001 0.000 0.912 198 Q CB 1.063 29.786 28.738 -0.025 0.000 1.244 198 Q HN 0.526 nan 8.270 nan 0.000 0.441 199 I N 3.843 124.380 120.570 -0.055 0.000 2.404 199 I HA 0.513 4.671 4.170 -0.019 0.000 0.293 199 I C -0.336 175.777 176.117 -0.008 0.000 0.992 199 I CA -0.522 60.732 61.300 -0.077 0.000 1.149 199 I CB 1.484 39.380 38.000 -0.174 0.000 1.315 199 I HN 0.702 nan 8.210 nan 0.000 0.446 200 R N 6.036 126.545 120.500 0.016 0.000 2.575 200 R HA 0.554 4.883 4.340 -0.019 0.000 0.293 200 R C -1.116 175.219 176.300 0.058 0.000 0.983 200 R CA -0.704 55.418 56.100 0.037 0.000 0.887 200 R CB 1.865 32.182 30.300 0.030 0.000 1.184 200 R HN 0.450 nan 8.270 nan 0.000 0.445 201 I N 3.876 124.490 120.570 0.072 0.000 2.452 201 I HA 0.009 4.168 4.170 -0.019 0.000 0.287 201 I C 1.116 177.269 176.117 0.059 0.000 1.079 201 I CA 0.307 61.651 61.300 0.075 0.000 1.387 201 I CB 1.266 39.319 38.000 0.088 0.000 1.404 201 I HN 0.719 nan 8.210 nan 0.000 0.522 202 Q N 3.834 123.669 119.800 0.057 0.000 2.226 202 Q HA 0.126 4.455 4.340 -0.019 0.000 0.199 202 Q C 0.112 176.140 176.000 0.046 0.000 0.945 202 Q CA 0.621 56.454 55.803 0.050 0.000 0.861 202 Q CB 0.658 29.427 28.738 0.052 0.000 0.953 202 Q HN 0.744 nan 8.270 nan 0.000 0.490 203 D N -1.403 119.026 120.400 0.049 0.000 2.661 203 D HA 0.521 5.150 4.640 -0.019 0.000 0.228 203 D C -0.946 175.381 176.300 0.045 0.000 1.210 203 D CA -0.466 53.561 54.000 0.044 0.000 0.826 203 D CB 2.091 42.917 40.800 0.044 0.000 1.542 203 D HN 0.147 nan 8.370 nan 0.000 0.447 204 M N 1.873 121.497 119.600 0.040 0.000 2.224 204 M HA 0.289 4.758 4.480 -0.019 0.000 0.281 204 M C -2.165 174.155 176.300 0.033 0.000 1.025 204 M CA -0.542 54.780 55.300 0.037 0.000 0.954 204 M CB 2.284 34.906 32.600 0.037 0.000 1.639 204 M HN 0.358 nan 8.290 nan 0.000 0.461 205 K N 3.077 123.498 120.400 0.035 0.000 2.371 205 K HA 0.598 4.907 4.320 -0.019 0.000 0.251 205 K C -1.401 175.204 176.600 0.009 0.000 0.934 205 K CA -0.881 55.420 56.287 0.024 0.000 0.798 205 K CB 2.209 34.726 32.500 0.029 0.000 1.204 205 K HN 0.469 nan 8.250 nan 0.000 0.427 206 E N 2.260 122.449 120.200 -0.019 0.000 2.156 206 E HA 0.291 4.630 4.350 -0.019 0.000 0.279 206 E C -0.668 175.861 176.600 -0.118 0.000 0.965 206 E CA -0.583 55.784 56.400 -0.056 0.000 0.789 206 E CB 1.620 31.296 29.700 -0.041 0.000 1.098 206 E HN 0.614 nan 8.360 nan 0.000 0.397 207 C N 3.276 122.435 119.300 -0.235 0.000 2.630 207 C HA 0.523 4.972 4.460 -0.019 0.000 0.346 207 C C -2.187 172.602 174.990 -0.335 0.000 1.245 207 C CA -1.641 57.152 59.018 -0.375 0.000 1.804 207 C CB 1.327 28.577 27.740 -0.817 0.000 2.279 207 C HN 0.576 nan 8.230 nan 0.000 0.498 208 P HA 0.296 nan 4.420 nan 0.000 0.262 208 P C 0.405 177.574 177.300 -0.217 0.000 1.199 208 P CA 1.859 64.845 63.100 -0.190 0.000 0.763 208 P CB 0.043 31.673 31.700 -0.116 0.000 0.790 209 E N 1.006 121.088 120.200 -0.195 0.000 3.799 209 E HA -0.251 4.088 4.350 -0.019 0.000 0.320 209 E C -0.299 176.166 176.600 -0.226 0.000 0.760 209 E CA 1.990 58.225 56.400 -0.274 0.000 1.153 209 E CB -2.982 26.535 29.700 -0.307 0.000 1.589 209 E HN 0.803 nan 8.360 nan 0.000 0.448 210 Y N -3.610 116.628 120.300 -0.103 0.000 2.544 210 Y HA 0.747 5.287 4.550 -0.018 0.000 0.342 210 Y C -0.266 175.623 175.900 -0.017 0.000 1.062 210 Y CA -1.014 57.066 58.100 -0.033 0.000 1.023 210 Y CB 1.163 39.695 38.460 0.120 0.000 1.308 210 Y HN 0.098 nan 8.280 nan 0.000 0.457 211 T N 3.098 117.756 114.554 0.174 0.000 2.797 211 T HA 0.564 4.902 4.350 -0.019 0.000 0.279 211 T C -0.913 173.880 174.700 0.155 0.000 0.991 211 T CA -0.693 61.467 62.100 0.099 0.000 0.979 211 T CB 1.438 70.321 68.868 0.024 0.000 0.943 211 T HN 0.592 nan 8.240 nan 0.000 0.444 212 V N 4.671 124.677 119.914 0.153 0.000 2.370 212 V HA 0.461 4.570 4.120 -0.019 0.000 0.279 212 V C 0.306 176.444 176.094 0.073 0.000 1.029 212 V CA -0.711 61.665 62.300 0.127 0.000 0.870 212 V CB 1.018 32.934 31.823 0.154 0.000 0.984 212 V HN 0.698 nan 8.190 nan 0.000 0.451 213 R N 3.494 124.033 120.500 0.066 0.000 2.514 213 R HA 0.529 4.858 4.340 -0.019 0.000 0.301 213 R C -0.847 175.500 176.300 0.077 0.000 0.962 213 R CA -0.752 55.371 56.100 0.037 0.000 0.882 213 R CB 1.741 32.000 30.300 -0.068 0.000 1.143 213 R HN 0.577 nan 8.270 nan 0.000 0.452 214 Q N 3.905 123.747 119.800 0.070 0.000 2.347 214 Q HA 0.371 4.700 4.340 -0.019 0.000 0.262 214 Q C -0.676 175.374 176.000 0.084 0.000 0.980 214 Q CA -0.294 55.558 55.803 0.082 0.000 0.867 214 Q CB 1.761 30.540 28.738 0.068 0.000 1.242 214 Q HN 0.458 nan 8.270 nan 0.000 0.453 215 L N 0.627 121.916 121.223 0.110 0.000 2.322 215 L HA 0.681 5.010 4.340 -0.019 0.000 0.269 215 L C 0.303 177.233 176.870 0.101 0.000 1.012 215 L CA -0.866 54.037 54.840 0.106 0.000 0.815 215 L CB 1.775 43.919 42.059 0.142 0.000 1.295 215 L HN 0.294 nan 8.230 nan 0.000 0.438 216 T N 2.056 116.658 114.554 0.081 0.000 2.829 216 T HA 0.551 4.890 4.350 -0.019 0.000 0.280 216 T C -0.736 174.015 174.700 0.085 0.000 0.999 216 T CA -0.291 61.866 62.100 0.094 0.000 0.983 216 T CB 1.788 70.706 68.868 0.084 0.000 0.968 216 T HN 0.438 nan 8.240 nan 0.000 0.446 217 I N 3.114 123.779 120.570 0.158 0.000 2.406 217 I HA 0.476 4.634 4.170 -0.019 0.000 0.290 217 I C -0.578 175.751 176.117 0.354 0.000 0.999 217 I CA -0.632 60.788 61.300 0.199 0.000 1.124 217 I CB 1.359 39.511 38.000 0.253 0.000 1.289 217 I HN 0.505 nan 8.210 nan 0.000 0.441 218 Q N 6.582 126.525 119.800 0.237 0.000 2.322 218 Q HA 0.288 4.616 4.340 -0.019 0.000 0.265 218 Q C -2.123 173.924 176.000 0.079 0.000 0.985 218 Q CA -0.749 55.167 55.803 0.189 0.000 0.849 218 Q CB 1.876 30.668 28.738 0.090 0.000 1.274 218 Q HN 0.713 nan 8.270 nan 0.000 0.449 219 Y N 4.756 124.879 120.300 -0.295 0.000 2.332 219 Y HA 0.202 4.739 4.550 -0.022 0.000 0.326 219 Y C -0.043 175.683 175.900 -0.290 0.000 0.978 219 Y CA -0.043 57.720 58.100 -0.561 0.000 1.205 219 Y CB 0.778 38.418 38.460 -1.367 0.000 1.131 219 Y HN 1.014 nan 8.280 nan 0.000 0.462 220 Q N 1.924 121.327 119.800 -0.661 0.000 1.786 220 Q HA -0.385 3.944 4.340 -0.019 0.000 0.369 220 Q C 1.016 176.906 176.000 -0.182 0.000 0.796 220 Q CA 2.217 57.744 55.803 -0.460 0.000 0.877 220 Q CB -1.048 27.354 28.738 -0.561 0.000 3.276 220 Q HN 0.839 nan 8.270 nan 0.000 0.718 221 E N 1.322 121.467 120.200 -0.091 0.000 2.474 221 E HA 0.158 4.497 4.350 -0.019 0.000 0.195 221 E C 0.136 176.780 176.600 0.074 0.000 1.039 221 E CA 0.808 57.204 56.400 -0.008 0.000 0.881 221 E CB 0.330 30.028 29.700 -0.003 0.000 0.970 221 E HN 0.317 nan 8.360 nan 0.000 0.486 222 E N 0.092 120.382 120.200 0.150 0.000 2.197 222 E HA 0.500 4.839 4.350 -0.019 0.000 0.281 222 E C -0.685 176.150 176.600 0.391 0.000 0.995 222 E CA -0.610 55.976 56.400 0.310 0.000 0.808 222 E CB 0.891 30.900 29.700 0.516 0.000 1.093 222 E HN 0.225 nan 8.360 nan 0.000 0.394 223 R N 2.925 123.609 120.500 0.307 0.000 2.599 223 R HA 0.499 4.827 4.340 -0.019 0.000 0.295 223 R C -0.629 175.810 176.300 0.232 0.000 0.963 223 R CA -0.626 55.643 56.100 0.281 0.000 0.883 223 R CB 1.812 32.211 30.300 0.164 0.000 1.171 223 R HN 0.452 nan 8.270 nan 0.000 0.450 224 R N 0.525 121.172 120.500 0.244 0.000 2.795 224 R HA 0.378 4.707 4.340 -0.019 0.000 0.275 224 R C -0.887 175.481 176.300 0.114 0.000 0.981 224 R CA -0.816 55.349 56.100 0.109 0.000 0.917 224 R CB 2.380 32.664 30.300 -0.026 0.000 1.202 224 R HN 0.386 nan 8.270 nan 0.000 0.469 225 S N 0.908 116.651 115.700 0.072 0.000 2.525 225 S HA 0.475 4.934 4.470 -0.019 0.000 0.278 225 S C -0.647 174.009 174.600 0.093 0.000 1.234 225 S CA -0.494 57.754 58.200 0.081 0.000 1.058 225 S CB 0.785 64.021 63.200 0.060 0.000 0.983 225 S HN 0.294 nan 8.310 nan 0.000 0.495 226 V N 5.633 125.627 119.914 0.132 0.000 2.577 226 V HA 0.466 4.575 4.120 -0.019 0.000 0.303 226 V C -0.152 176.045 176.094 0.171 0.000 1.042 226 V CA -0.961 61.441 62.300 0.171 0.000 0.872 226 V CB 1.813 33.807 31.823 0.286 0.000 0.998 226 V HN 0.852 nan 8.190 nan 0.000 0.423 227 K N 3.663 124.146 120.400 0.139 0.000 2.172 227 K HA 0.437 4.746 4.320 -0.019 0.000 0.276 227 K C -0.919 175.778 176.600 0.161 0.000 1.013 227 K CA -0.518 55.844 56.287 0.125 0.000 0.913 227 K CB 0.727 33.270 32.500 0.072 0.000 1.055 227 K HN 0.895 nan 8.250 nan 0.000 0.461 228 H N 5.420 124.510 119.070 0.034 0.000 2.609 228 H HA 0.364 4.908 4.556 -0.020 0.000 0.344 228 H C -1.341 173.940 175.328 -0.079 0.000 1.040 228 H CA -0.631 55.412 56.048 -0.009 0.000 1.216 228 H CB 0.789 30.537 29.762 -0.024 0.000 1.529 228 H HN 0.557 nan 8.280 nan 0.000 0.519 229 I N 6.376 126.725 120.570 -0.369 0.000 2.436 229 I HA 0.234 4.393 4.170 -0.019 0.000 0.289 229 I C -0.522 175.382 176.117 -0.354 0.000 1.010 229 I CA -0.671 60.482 61.300 -0.244 0.000 1.098 229 I CB 2.465 40.315 38.000 -0.250 0.000 1.266 229 I HN 0.320 nan 8.210 nan 0.000 0.434 230 L N 6.822 127.960 121.223 -0.142 0.000 2.294 230 L HA 0.491 4.820 4.340 -0.019 0.000 0.283 230 L C -1.282 175.637 176.870 0.081 0.000 1.015 230 L CA -0.593 54.186 54.840 -0.102 0.000 0.831 230 L CB 1.081 43.074 42.059 -0.110 0.000 1.217 230 L HN 0.498 nan 8.230 nan 0.000 0.420 231 F N 3.755 123.674 119.950 -0.051 0.000 2.404 231 F HA 0.297 4.813 4.527 -0.019 0.000 0.354 231 F C 0.797 176.654 175.800 0.095 0.000 1.122 231 F CA -0.165 57.875 58.000 0.068 0.000 1.080 231 F CB 1.513 40.541 39.000 0.046 0.000 1.131 231 F HN 0.523 nan 8.300 nan 0.000 0.471 232 S N 3.433 118.933 115.700 -0.333 0.000 2.629 232 S HA 0.466 4.925 4.470 -0.019 0.000 0.236 232 S C 0.320 174.850 174.600 -0.118 0.000 1.010 232 S CA 0.154 58.278 58.200 -0.127 0.000 0.981 232 S CB 0.616 63.764 63.200 -0.087 0.000 0.919 232 S HN 0.713 nan 8.310 nan 0.000 0.514 233 A N 1.396 124.083 122.820 -0.222 0.000 3.248 233 A HA 0.546 4.855 4.320 -0.019 0.000 0.315 233 A C -1.094 176.589 177.584 0.164 0.000 0.974 233 A CA -0.372 51.640 52.037 -0.042 0.000 0.939 233 A CB -0.012 18.915 19.000 -0.122 0.000 1.061 233 A HN 0.505 nan 8.150 nan 0.000 0.481 234 W N 2.613 123.968 121.300 0.092 0.000 2.563 234 W HA 0.456 5.105 4.660 -0.019 0.000 0.301 234 W C -3.376 173.189 176.519 0.076 0.000 1.006 234 W CA -2.909 54.512 57.345 0.126 0.000 1.382 234 W CB 1.624 31.227 29.460 0.239 0.000 1.262 234 W HN 0.249 nan 8.180 nan 0.000 0.403 235 P HA 0.228 nan 4.420 nan 0.000 0.274 235 P C -0.152 177.281 177.300 0.222 0.000 1.231 235 P CA 0.000 63.240 63.100 0.233 0.000 0.790 235 P CB 0.779 32.575 31.700 0.161 0.000 0.951 236 A N 1.956 124.858 122.820 0.137 0.000 2.531 236 A HA 0.104 4.413 4.320 -0.019 0.000 0.236 236 A C 0.771 178.467 177.584 0.186 0.000 1.062 236 A CA 0.674 52.775 52.037 0.107 0.000 0.760 236 A CB -1.275 17.779 19.000 0.091 0.000 0.995 236 A HN 0.874 nan 8.150 nan 0.000 0.501 237 H N -1.162 117.925 119.070 0.029 0.000 3.211 237 H HA -0.171 4.374 4.556 -0.019 0.000 0.240 237 H C 0.350 175.717 175.328 0.065 0.000 1.148 237 H CA 2.190 58.260 56.048 0.037 0.000 1.160 237 H CB -1.390 28.385 29.762 0.021 0.000 1.232 237 H HN 0.865 nan 8.280 nan 0.000 0.321 238 Q N -1.123 118.767 119.800 0.150 0.000 3.022 238 Q HA 0.605 4.934 4.340 -0.019 0.000 0.313 238 Q C -0.044 176.072 176.000 0.193 0.000 1.018 238 Q CA -0.469 55.405 55.803 0.119 0.000 0.799 238 Q CB 2.125 30.930 28.738 0.111 0.000 1.498 238 Q HN 0.334 nan 8.270 nan 0.000 0.494 239 T N -2.260 112.255 114.554 -0.066 0.000 2.916 239 T HA 0.646 4.985 4.350 -0.019 0.000 0.292 239 T C -2.734 171.554 174.700 -0.687 0.000 1.064 239 T CA -2.148 59.655 62.100 -0.496 0.000 1.011 239 T CB 1.427 69.736 68.868 -0.932 0.000 1.152 239 T HN 0.148 nan 8.240 nan 0.000 0.510 240 P HA 0.226 nan 4.420 nan 0.000 0.269 240 P C 0.837 177.870 177.300 -0.446 0.000 1.215 240 P CA -0.303 62.428 63.100 -0.614 0.000 0.780 240 P CB 0.513 31.900 31.700 -0.521 0.000 0.898 241 E N -0.008 120.076 120.200 -0.193 0.000 2.204 241 E HA -0.048 4.291 4.350 -0.019 0.000 0.194 241 E C 0.646 177.245 176.600 -0.001 0.000 0.989 241 E CA 1.142 57.481 56.400 -0.100 0.000 0.824 241 E CB 0.051 29.717 29.700 -0.058 0.000 0.756 241 E HN 0.571 nan 8.360 nan 0.000 0.477 242 S N -1.881 113.861 115.700 0.069 0.000 2.661 242 S HA 0.650 5.109 4.470 -0.019 0.000 0.285 242 S C 0.235 175.032 174.600 0.328 0.000 1.138 242 S CA -0.338 57.977 58.200 0.192 0.000 0.855 242 S CB 2.033 65.304 63.200 0.118 0.000 1.136 242 S HN -0.025 nan 8.310 nan 0.000 0.484 243 A N 0.446 123.449 122.820 0.305 0.000 2.252 243 A HA 0.541 4.850 4.320 -0.019 0.000 0.213 243 A C 1.829 179.475 177.584 0.104 0.000 1.188 243 A CA 0.646 52.791 52.037 0.179 0.000 0.863 243 A CB -1.163 17.776 19.000 -0.102 0.000 0.893 243 A HN 1.189 nan 8.150 nan 0.000 0.495 244 G N 1.595 110.463 108.800 0.113 0.000 2.514 244 G HA2 -0.206 3.742 3.960 -0.019 0.000 0.217 244 G HA3 -0.206 3.742 3.960 -0.019 0.000 0.217 244 G C -0.206 174.784 174.900 0.151 0.000 1.198 244 G CA 1.504 46.664 45.100 0.100 0.000 0.780 244 G HN 0.462 nan 8.290 nan 0.000 0.565 245 P HA -0.092 nan 4.420 nan 0.000 0.216 245 P C 2.048 179.602 177.300 0.424 0.000 1.153 245 P CA 0.685 63.989 63.100 0.340 0.000 0.858 245 P CB -0.152 31.755 31.700 0.346 0.000 0.789 246 L N -0.768 120.624 121.223 0.282 0.000 2.043 246 L HA -0.183 4.146 4.340 -0.019 0.000 0.212 246 L C 2.131 179.035 176.870 0.057 0.000 1.075 246 L CA 1.886 56.738 54.840 0.020 0.000 0.752 246 L CB -1.384 40.648 42.059 -0.044 0.000 0.891 246 L HN -0.092 nan 8.230 nan 0.000 0.432 247 L N -1.140 120.131 121.223 0.079 0.000 2.141 247 L HA -0.160 4.168 4.340 -0.019 0.000 0.209 247 L C 2.742 179.687 176.870 0.125 0.000 1.094 247 L CA 1.036 55.924 54.840 0.080 0.000 0.763 247 L CB -0.503 41.609 42.059 0.087 0.000 0.908 247 L HN 0.262 nan 8.230 nan 0.000 0.437 248 R N -0.225 120.383 120.500 0.180 0.000 2.096 248 R HA -0.182 4.147 4.340 -0.019 0.000 0.235 248 R C 2.220 178.650 176.300 0.216 0.000 1.127 248 R CA 1.176 57.419 56.100 0.237 0.000 0.968 248 R CB -0.475 30.018 30.300 0.322 0.000 0.861 248 R HN 0.185 nan 8.270 nan 0.000 0.440 249 L N 0.868 122.189 121.223 0.162 0.000 2.012 249 L HA -0.159 4.169 4.340 -0.019 0.000 0.210 249 L C 2.066 178.934 176.870 -0.003 0.000 1.073 249 L CA 1.608 56.373 54.840 -0.124 0.000 0.748 249 L CB -0.399 41.581 42.059 -0.133 0.000 0.891 249 L HN -0.103 nan 8.230 nan 0.000 0.431 250 V N 0.285 120.258 119.914 0.100 0.000 2.287 250 V HA -0.339 3.770 4.120 -0.019 0.000 0.248 250 V C 2.840 178.965 176.094 0.052 0.000 1.053 250 V CA 1.814 64.161 62.300 0.079 0.000 1.027 250 V CB -1.530 30.259 31.823 -0.056 0.000 0.646 250 V HN 0.639 nan 8.190 nan 0.000 0.447 251 A N -0.169 122.692 122.820 0.068 0.000 1.908 251 A HA -0.283 4.026 4.320 -0.019 0.000 0.218 251 A C 2.191 179.810 177.584 0.058 0.000 1.181 251 A CA 2.152 54.234 52.037 0.075 0.000 0.627 251 A CB -0.543 18.517 19.000 0.101 0.000 0.818 251 A HN 0.589 nan 8.150 nan 0.000 0.445 252 E N -0.053 120.169 120.200 0.037 0.000 2.058 252 E HA -0.138 4.201 4.350 -0.019 0.000 0.194 252 E C 1.827 178.423 176.600 -0.007 0.000 0.997 252 E CA 1.671 58.073 56.400 0.003 0.000 0.801 252 E CB -0.443 29.163 29.700 -0.157 0.000 0.746 252 E HN 0.245 nan 8.360 nan 0.000 0.450 253 V N 0.612 120.524 119.914 -0.004 0.000 2.255 253 V HA -0.276 3.833 4.120 -0.019 0.000 0.247 253 V C 2.264 178.384 176.094 0.042 0.000 1.051 253 V CA 2.372 64.698 62.300 0.043 0.000 1.018 253 V CB -0.575 31.347 31.823 0.165 0.000 0.641 253 V HN 0.314 nan 8.190 nan 0.000 0.445 254 E N -0.132 120.092 120.200 0.039 0.000 2.153 254 E HA -0.182 4.157 4.350 -0.019 0.000 0.194 254 E C 2.293 178.903 176.600 0.018 0.000 0.988 254 E CA 1.323 57.735 56.400 0.021 0.000 0.811 254 E CB -0.157 29.552 29.700 0.014 0.000 0.746 254 E HN 0.775 nan 8.360 nan 0.000 0.466 255 E N 0.415 120.631 120.200 0.026 0.000 2.427 255 E HA 0.031 4.370 4.350 -0.019 0.000 0.196 255 E C 0.765 177.379 176.600 0.023 0.000 1.028 255 E CA 0.347 56.763 56.400 0.027 0.000 0.864 255 E CB -0.058 29.666 29.700 0.040 0.000 0.813 255 E HN 0.035 nan 8.360 nan 0.000 0.514 256 S N 2.591 118.302 115.700 0.020 0.000 2.488 256 S HA 0.393 4.851 4.470 -0.019 0.000 0.278 256 S C -2.116 172.491 174.600 0.011 0.000 1.259 256 S CA -0.990 57.221 58.200 0.018 0.000 1.061 256 S CB 1.025 64.234 63.200 0.015 0.000 0.910 256 S HN 0.336 nan 8.310 nan 0.000 0.491 257 P HA 0.286 nan 4.420 nan 0.000 0.269 257 P C -0.029 177.271 177.300 0.000 0.000 1.209 257 P CA -0.165 62.939 63.100 0.006 0.000 0.776 257 P CB 0.236 31.942 31.700 0.010 0.000 0.876 258 E N 0.223 120.418 120.200 -0.008 0.000 2.344 258 E HA 0.333 4.672 4.350 -0.019 0.000 0.270 258 E C 0.789 177.382 176.600 -0.011 0.000 1.021 258 E CA 0.111 56.501 56.400 -0.015 0.000 0.887 258 E CB -0.360 29.325 29.700 -0.024 0.000 0.997 258 E HN 0.638 nan 8.360 nan 0.000 0.429 259 T N -2.121 112.425 114.554 -0.013 0.000 3.058 259 T HA 0.593 4.932 4.350 -0.019 0.000 0.278 259 T C 0.803 175.486 174.700 -0.027 0.000 0.974 259 T CA 0.516 62.610 62.100 -0.010 0.000 0.893 259 T CB 0.442 69.314 68.868 0.006 0.000 1.138 259 T HN 0.984 nan 8.240 nan 0.000 0.529 260 A N 0.808 123.601 122.820 -0.044 0.000 2.252 260 A HA 0.933 5.242 4.320 -0.019 0.000 0.305 260 A C 1.814 179.360 177.584 -0.063 0.000 1.097 260 A CA -0.171 51.822 52.037 -0.073 0.000 0.849 260 A CB 0.297 19.241 19.000 -0.093 0.000 1.142 260 A HN 0.437 nan 8.150 nan 0.000 0.499 261 A N -0.787 121.987 122.820 -0.077 0.000 1.902 261 A HA 0.347 4.656 4.320 -0.019 0.000 0.217 261 A C 1.258 178.812 177.584 -0.050 0.000 1.181 261 A CA 2.328 54.331 52.037 -0.057 0.000 0.623 261 A CB -1.158 17.805 19.000 -0.061 0.000 0.818 261 A HN 1.987 nan 8.150 nan 0.000 0.443 262 H N -0.853 118.181 119.070 -0.061 0.000 2.690 262 H HA 0.632 5.177 4.556 -0.019 0.000 0.368 262 H C -3.068 172.224 175.328 -0.060 0.000 1.150 262 H CA -2.058 53.958 56.048 -0.054 0.000 1.174 262 H CB 0.421 30.152 29.762 -0.053 0.000 1.684 262 H HN 0.232 nan 8.280 nan 0.000 0.538 263 P HA 0.376 nan 4.420 nan 0.000 0.268 263 P C 0.324 177.585 177.300 -0.065 0.000 1.205 263 P CA 0.583 63.648 63.100 -0.059 0.000 0.771 263 P CB 1.061 32.726 31.700 -0.058 0.000 0.858 264 G N 2.293 111.053 108.800 -0.067 0.000 2.714 264 G HA2 0.645 4.594 3.960 -0.019 0.000 0.292 264 G HA3 0.645 4.594 3.960 -0.019 0.000 0.292 264 G C -3.027 171.835 174.900 -0.062 0.000 1.308 264 G CA -1.621 43.443 45.100 -0.060 0.000 0.964 264 G HN 0.253 nan 8.290 nan 0.000 0.484 265 P HA 0.301 nan 4.420 nan 0.000 0.272 265 P C -0.303 176.972 177.300 -0.042 0.000 1.223 265 P CA -0.276 62.799 63.100 -0.041 0.000 0.784 265 P CB 0.878 32.609 31.700 0.053 0.000 0.923 266 I N 1.504 122.042 120.570 -0.054 0.000 2.416 266 I HA 0.080 4.239 4.170 -0.019 0.000 0.288 266 I C 0.202 176.384 176.117 0.108 0.000 1.051 266 I CA -0.542 60.780 61.300 0.037 0.000 1.375 266 I CB 0.708 38.774 38.000 0.110 0.000 1.407 266 I HN -0.002 nan 8.210 nan 0.000 0.516 267 V N 7.902 127.851 119.914 0.058 0.000 2.488 267 V HA 0.200 4.309 4.120 -0.019 0.000 0.277 267 V C 0.150 176.296 176.094 0.087 0.000 1.046 267 V CA -0.281 62.056 62.300 0.063 0.000 0.986 267 V CB 1.353 33.176 31.823 -0.000 0.000 0.989 267 V HN 0.400 nan 8.190 nan 0.000 0.475 268 V N 5.822 125.792 119.914 0.094 0.000 2.531 268 V HA 0.617 4.726 4.120 -0.019 0.000 0.301 268 V C -0.556 175.566 176.094 0.047 0.000 1.034 268 V CA -0.645 61.651 62.300 -0.007 0.000 0.865 268 V CB 1.708 33.544 31.823 0.022 0.000 0.995 268 V HN 1.172 nan 8.190 nan 0.000 0.424 269 H N 1.665 120.694 119.070 -0.069 0.000 2.985 269 H HA 0.940 5.484 4.556 -0.020 0.000 0.360 269 H C -0.639 174.647 175.328 -0.069 0.000 1.221 269 H CA -0.377 55.641 56.048 -0.050 0.000 1.121 269 H CB 2.164 31.908 29.762 -0.029 0.000 1.854 269 H HN 0.710 nan 8.280 nan 0.000 0.551 270 S N 0.105 115.872 115.700 0.112 0.000 2.615 270 S HA 0.268 4.727 4.470 -0.019 0.000 0.269 270 S C 0.694 175.379 174.600 0.142 0.000 1.161 270 S CA -0.374 57.859 58.200 0.055 0.000 0.817 270 S CB 0.849 63.985 63.200 -0.106 0.000 1.131 270 S HN 1.171 nan 8.310 nan 0.000 0.467 271 S N 0.937 116.722 115.700 0.142 0.000 2.365 271 S HA -0.156 4.303 4.470 -0.019 0.000 0.225 271 S C 1.803 176.571 174.600 0.281 0.000 1.039 271 S CA 1.312 59.631 58.200 0.198 0.000 1.033 271 S CB -1.162 62.172 63.200 0.223 0.000 0.887 271 S HN 1.511 nan 8.310 nan 0.000 0.447 272 A N 0.524 123.503 122.820 0.265 0.000 2.147 272 A HA 0.570 4.879 4.320 -0.019 0.000 0.211 272 A C 1.836 179.517 177.584 0.163 0.000 1.160 272 A CA 0.685 52.890 52.037 0.280 0.000 0.781 272 A CB -0.990 18.049 19.000 0.066 0.000 0.842 272 A HN 1.667 nan 8.150 nan 0.000 0.475 273 G N -0.286 108.576 108.800 0.104 0.000 2.160 273 G HA2 -0.309 3.640 3.960 -0.019 0.000 0.251 273 G HA3 -0.309 3.640 3.960 -0.019 0.000 0.251 273 G C 0.659 175.587 174.900 0.046 0.000 1.008 273 G CA 1.053 46.194 45.100 0.069 0.000 0.724 273 G HN 1.339 nan 8.290 nan 0.000 0.514 274 I N -5.053 115.538 120.570 0.035 0.000 4.547 274 I HA 0.472 4.631 4.170 -0.019 0.000 0.303 274 I C 1.997 178.112 176.117 -0.003 0.000 1.188 274 I CA 0.787 62.108 61.300 0.034 0.000 1.320 274 I CB -0.426 37.635 38.000 0.102 0.000 1.495 274 I HN 0.046 nan 8.210 nan 0.000 0.462 275 G N 1.714 110.496 108.800 -0.030 0.000 2.551 275 G HA2 -0.006 3.943 3.960 -0.019 0.000 0.214 275 G HA3 -0.006 3.943 3.960 -0.019 0.000 0.214 275 G C 1.644 176.439 174.900 -0.175 0.000 1.250 275 G CA 0.537 45.600 45.100 -0.061 0.000 0.825 275 G HN 0.186 nan 8.290 nan 0.000 0.549 276 R N -0.243 120.031 120.500 -0.376 0.000 2.092 276 R HA 0.007 4.336 4.340 -0.019 0.000 0.231 276 R C 2.870 178.865 176.300 -0.509 0.000 1.119 276 R CA 1.533 57.142 56.100 -0.818 0.000 0.970 276 R CB -0.596 29.041 30.300 -1.104 0.000 0.864 276 R HN 0.288 nan 8.270 nan 0.000 0.440 277 T N -0.039 114.354 114.554 -0.268 0.000 2.684 277 T HA -0.144 4.194 4.350 -0.019 0.000 0.267 277 T C 1.892 176.551 174.700 -0.070 0.000 1.036 277 T CA 1.638 63.662 62.100 -0.127 0.000 1.148 277 T CB -0.557 68.273 68.868 -0.064 0.000 0.863 277 T HN 0.549 nan 8.240 nan 0.000 0.436 278 G N 0.232 108.993 108.800 -0.065 0.000 2.421 278 G HA2 -0.234 3.715 3.960 -0.019 0.000 0.216 278 G HA3 -0.234 3.715 3.960 -0.019 0.000 0.216 278 G C 1.935 176.826 174.900 -0.016 0.000 1.171 278 G CA 1.088 46.167 45.100 -0.035 0.000 0.775 278 G HN 0.550 nan 8.290 nan 0.000 0.543 279 C N -0.133 119.177 119.300 0.016 0.000 2.413 279 C HA -0.035 4.413 4.460 -0.019 0.000 0.276 279 C C 2.430 177.494 174.990 0.124 0.000 1.248 279 C CA 0.758 59.859 59.018 0.139 0.000 1.742 279 C CB -1.228 26.728 27.740 0.360 0.000 2.017 279 C HN 0.471 nan 8.230 nan 0.000 0.481 280 F N 1.619 121.545 119.950 -0.039 0.000 2.102 280 F HA -0.085 4.429 4.527 -0.021 0.000 0.298 280 F C 2.114 177.816 175.800 -0.164 0.000 1.105 280 F CA 1.610 59.572 58.000 -0.063 0.000 1.239 280 F CB -0.471 38.444 39.000 -0.142 0.000 0.991 280 F HN 0.148 nan 8.300 nan 0.000 0.474 281 I N 0.315 120.681 120.570 -0.339 0.000 2.226 281 I HA -0.278 3.881 4.170 -0.019 0.000 0.245 281 I C 2.699 178.544 176.117 -0.452 0.000 1.100 281 I CA 1.126 62.060 61.300 -0.610 0.000 1.374 281 I CB -0.993 36.632 38.000 -0.625 0.000 1.057 281 I HN 0.260 nan 8.210 nan 0.000 0.413 282 A N 0.481 123.144 122.820 -0.262 0.000 1.908 282 A HA -0.217 4.092 4.320 -0.019 0.000 0.218 282 A C 2.389 179.833 177.584 -0.233 0.000 1.181 282 A CA 2.518 54.449 52.037 -0.177 0.000 0.627 282 A CB -1.094 17.866 19.000 -0.067 0.000 0.818 282 A HN 0.384 nan 8.150 nan 0.000 0.445 283 T N -0.778 113.604 114.554 -0.286 0.000 2.674 283 T HA -0.163 4.176 4.350 -0.019 0.000 0.265 283 T C 2.080 176.524 174.700 -0.427 0.000 1.039 283 T CA 1.693 63.594 62.100 -0.331 0.000 1.150 283 T CB -0.235 68.453 68.868 -0.300 0.000 0.864 283 T HN 0.606 nan 8.240 nan 0.000 0.427 284 R N 0.677 120.840 120.500 -0.562 0.000 2.083 284 R HA -0.035 4.294 4.340 -0.019 0.000 0.237 284 R C 2.385 178.518 176.300 -0.279 0.000 1.137 284 R CA 1.508 57.330 56.100 -0.463 0.000 0.951 284 R CB -0.546 29.472 30.300 -0.471 0.000 0.851 284 R HN 0.388 nan 8.270 nan 0.000 0.434 285 I N 0.156 120.609 120.570 -0.194 0.000 2.163 285 I HA -0.201 3.958 4.170 -0.019 0.000 0.243 285 I C 2.466 178.538 176.117 -0.075 0.000 1.085 285 I CA 1.554 62.825 61.300 -0.048 0.000 1.347 285 I CB -0.691 37.306 38.000 -0.005 0.000 1.044 285 I HN 0.483 nan 8.210 nan 0.000 0.408 286 G N 0.028 108.730 108.800 -0.164 0.000 2.440 286 G HA2 -0.253 3.695 3.960 -0.019 0.000 0.218 286 G HA3 -0.253 3.695 3.960 -0.019 0.000 0.218 286 G C 1.709 176.470 174.900 -0.231 0.000 1.154 286 G CA 1.031 46.025 45.100 -0.177 0.000 0.767 286 G HN 0.420 nan 8.290 nan 0.000 0.552 287 C N 0.163 119.208 119.300 -0.426 0.000 2.429 287 C HA -0.063 4.386 4.460 -0.019 0.000 0.277 287 C C 2.973 177.734 174.990 -0.382 0.000 1.262 287 C CA 1.104 59.654 59.018 -0.779 0.000 1.733 287 C CB -1.002 25.975 27.740 -1.271 0.000 2.010 287 C HN 0.542 nan 8.230 nan 0.000 0.483 288 Q N 0.111 119.754 119.800 -0.262 0.000 2.084 288 Q HA -0.230 4.099 4.340 -0.019 0.000 0.202 288 Q C 2.339 178.259 176.000 -0.134 0.000 0.978 288 Q CA 1.494 57.157 55.803 -0.233 0.000 0.844 288 Q CB -0.216 28.346 28.738 -0.293 0.000 0.898 288 Q HN 0.728 nan 8.270 nan 0.000 0.426 289 Q N 0.293 120.134 119.800 0.067 0.000 2.050 289 Q HA -0.137 4.192 4.340 -0.019 0.000 0.202 289 Q C 2.221 178.274 176.000 0.090 0.000 0.980 289 Q CA 1.042 56.961 55.803 0.193 0.000 0.840 289 Q CB -0.102 28.721 28.738 0.142 0.000 0.898 289 Q HN 0.380 nan 8.270 nan 0.000 0.424 290 L N 0.743 121.999 121.223 0.054 0.000 2.012 290 L HA -0.232 4.096 4.340 -0.019 0.000 0.210 290 L C 2.602 179.540 176.870 0.113 0.000 1.073 290 L CA 1.358 56.254 54.840 0.094 0.000 0.748 290 L CB -0.417 41.738 42.059 0.160 0.000 0.891 290 L HN 0.182 nan 8.230 nan 0.000 0.431 291 K N 0.139 120.625 120.400 0.144 0.000 2.026 291 K HA -0.177 4.132 4.320 -0.019 0.000 0.208 291 K C 2.107 178.720 176.600 0.022 0.000 1.048 291 K CA 1.431 57.776 56.287 0.098 0.000 0.929 291 K CB -0.090 32.483 32.500 0.122 0.000 0.713 291 K HN 0.267 nan 8.250 nan 0.000 0.439 292 A N 0.946 123.758 122.820 -0.013 0.000 1.929 292 A HA -0.049 4.260 4.320 -0.019 0.000 0.216 292 A C 1.764 179.373 177.584 0.043 0.000 1.176 292 A CA 1.112 53.142 52.037 -0.012 0.000 0.628 292 A CB -0.087 18.868 19.000 -0.075 0.000 0.816 292 A HN 0.320 nan 8.150 nan 0.000 0.444 293 R N -2.518 118.022 120.500 0.067 0.000 2.469 293 R HA 0.249 4.578 4.340 -0.019 0.000 0.250 293 R C 1.006 177.337 176.300 0.051 0.000 0.909 293 R CA 0.484 56.625 56.100 0.068 0.000 1.050 293 R CB 0.407 30.764 30.300 0.094 0.000 1.256 293 R HN 0.625 nan 8.270 nan 0.000 0.550 294 G N 2.839 111.669 108.800 0.050 0.000 2.225 294 G HA2 -0.319 3.630 3.960 -0.019 0.000 0.267 294 G HA3 -0.319 3.630 3.960 -0.019 0.000 0.267 294 G C -0.184 174.746 174.900 0.049 0.000 1.024 294 G CA 1.188 46.316 45.100 0.046 0.000 0.784 294 G HN 0.540 nan 8.290 nan 0.000 0.507 295 E N -2.602 117.626 120.200 0.046 0.000 2.445 295 E HA 0.773 5.112 4.350 -0.019 0.000 0.279 295 E C -1.489 175.123 176.600 0.020 0.000 1.018 295 E CA -1.099 55.322 56.400 0.035 0.000 0.816 295 E CB 2.424 32.147 29.700 0.038 0.000 1.356 295 E HN 0.830 nan 8.360 nan 0.000 0.462 296 V N 0.616 120.526 119.914 -0.008 0.000 2.932 296 V HA 0.357 4.466 4.120 -0.019 0.000 0.307 296 V C -1.983 174.080 176.094 -0.051 0.000 1.147 296 V CA -0.564 61.713 62.300 -0.038 0.000 0.951 296 V CB 2.138 33.910 31.823 -0.084 0.000 1.031 296 V HN 0.832 nan 8.190 nan 0.000 0.426 297 D N 5.004 125.378 120.400 -0.043 0.000 2.458 297 D HA 0.390 5.019 4.640 -0.019 0.000 0.258 297 D C 0.920 177.199 176.300 -0.035 0.000 1.134 297 D CA -0.191 53.794 54.000 -0.025 0.000 0.915 297 D CB 0.925 41.724 40.800 -0.001 0.000 1.028 297 D HN 0.492 nan 8.370 nan 0.000 0.508 298 I N 2.075 122.593 120.570 -0.088 0.000 2.252 298 I HA -0.190 3.969 4.170 -0.019 0.000 0.245 298 I C 2.165 178.343 176.117 0.101 0.000 1.102 298 I CA 0.331 61.565 61.300 -0.109 0.000 1.385 298 I CB -0.064 37.673 38.000 -0.438 0.000 1.064 298 I HN 0.348 nan 8.210 nan 0.000 0.414 299 L N 1.420 122.771 121.223 0.212 0.000 1.990 299 L HA -0.179 4.150 4.340 -0.019 0.000 0.213 299 L C 2.342 179.305 176.870 0.155 0.000 1.072 299 L CA 2.451 57.470 54.840 0.298 0.000 0.755 299 L CB -1.412 40.826 42.059 0.297 0.000 0.889 299 L HN 0.231 nan 8.230 nan 0.000 0.432 300 G N -0.773 108.073 108.800 0.077 0.000 2.422 300 G HA2 -0.214 3.735 3.960 -0.019 0.000 0.218 300 G HA3 -0.214 3.735 3.960 -0.019 0.000 0.218 300 G C 1.644 176.554 174.900 0.016 0.000 1.140 300 G CA 1.004 46.115 45.100 0.018 0.000 0.775 300 G HN 0.503 nan 8.290 nan 0.000 0.545 301 I N 0.390 120.973 120.570 0.022 0.000 2.179 301 I HA -0.166 3.993 4.170 -0.019 0.000 0.242 301 I C 2.743 178.883 176.117 0.039 0.000 1.088 301 I CA 0.638 61.944 61.300 0.010 0.000 1.357 301 I CB -0.275 37.715 38.000 -0.016 0.000 1.051 301 I HN 0.020 nan 8.210 nan 0.000 0.409 302 V N 0.072 120.046 119.914 0.101 0.000 2.407 302 V HA -0.300 3.809 4.120 -0.019 0.000 0.248 302 V C 2.560 178.695 176.094 0.068 0.000 1.055 302 V CA 1.671 64.044 62.300 0.122 0.000 1.049 302 V CB -0.636 31.340 31.823 0.255 0.000 0.662 302 V HN 0.573 nan 8.190 nan 0.000 0.455 303 C N -0.642 118.701 119.300 0.071 0.000 2.429 303 C HA -0.199 4.250 4.460 -0.019 0.000 0.277 303 C C 2.834 177.836 174.990 0.020 0.000 1.262 303 C CA 1.488 60.537 59.018 0.052 0.000 1.733 303 C CB -0.952 26.818 27.740 0.049 0.000 2.010 303 C HN 0.655 nan 8.230 nan 0.000 0.483 304 Q N 0.330 120.135 119.800 0.009 0.000 2.084 304 Q HA -0.153 4.176 4.340 -0.019 0.000 0.202 304 Q C 2.145 178.150 176.000 0.007 0.000 0.978 304 Q CA 1.437 57.240 55.803 0.001 0.000 0.844 304 Q CB -0.150 28.583 28.738 -0.008 0.000 0.898 304 Q HN 0.671 nan 8.270 nan 0.000 0.426 305 L N 0.109 121.336 121.223 0.007 0.000 2.046 305 L HA -0.188 4.141 4.340 -0.019 0.000 0.208 305 L C 2.663 179.527 176.870 -0.010 0.000 1.077 305 L CA 1.200 56.041 54.840 0.001 0.000 0.747 305 L CB -0.462 41.593 42.059 -0.006 0.000 0.896 305 L HN 0.209 nan 8.230 nan 0.000 0.432 306 R N 0.047 120.534 120.500 -0.023 0.000 2.115 306 R HA -0.083 4.246 4.340 -0.019 0.000 0.230 306 R C 2.252 178.527 176.300 -0.041 0.000 1.111 306 R CA 0.954 57.019 56.100 -0.059 0.000 0.976 306 R CB -0.371 29.875 30.300 -0.089 0.000 0.870 306 R HN 0.375 nan 8.270 nan 0.000 0.445 307 L N 0.775 121.990 121.223 -0.013 0.000 2.131 307 L HA -0.189 4.139 4.340 -0.019 0.000 0.210 307 L C 1.581 178.457 176.870 0.010 0.000 1.092 307 L CA 1.176 56.016 54.840 -0.000 0.000 0.759 307 L CB -0.269 41.793 42.059 0.006 0.000 0.903 307 L HN 0.090 nan 8.230 nan 0.000 0.435 308 D N -0.626 119.784 120.400 0.016 0.000 2.183 308 D HA 0.000 4.629 4.640 -0.019 0.000 0.205 308 D C 0.859 177.176 176.300 0.030 0.000 0.962 308 D CA 0.739 54.761 54.000 0.037 0.000 0.849 308 D CB 0.308 41.141 40.800 0.055 0.000 0.978 308 D HN 0.115 nan 8.370 nan 0.000 0.488 309 R N 0.076 120.581 120.500 0.009 0.000 2.523 309 R HA 0.425 4.753 4.340 -0.019 0.000 0.278 309 R C -0.409 175.870 176.300 -0.034 0.000 1.150 309 R CA -0.435 55.670 56.100 0.009 0.000 0.987 309 R CB 1.324 31.636 30.300 0.020 0.000 1.232 309 R HN -0.028 nan 8.270 nan 0.000 0.424 310 G N 1.086 109.863 108.800 -0.039 0.000 2.353 310 G HA2 0.343 4.291 3.960 -0.019 0.000 0.239 310 G HA3 0.343 4.291 3.960 -0.019 0.000 0.239 310 G C 1.015 175.664 174.900 -0.419 0.000 1.295 310 G CA 0.630 45.591 45.100 -0.231 0.000 0.884 310 G HN 1.170 nan 8.290 nan 0.000 0.537 311 G N 1.349 109.710 108.800 -0.731 0.000 2.176 311 G HA2 -0.266 3.683 3.960 -0.019 0.000 0.253 311 G HA3 -0.266 3.683 3.960 -0.019 0.000 0.253 311 G C 0.675 175.482 174.900 -0.155 0.000 0.979 311 G CA 0.324 45.050 45.100 -0.623 0.000 0.641 311 G HN 0.679 nan 8.290 nan 0.000 0.530 312 M N 0.358 119.897 119.600 -0.102 0.000 2.284 312 M HA 0.329 4.798 4.480 -0.019 0.000 0.351 312 M C 1.072 177.402 176.300 0.050 0.000 1.443 312 M CA 0.544 55.836 55.300 -0.013 0.000 1.031 312 M CB -0.682 31.909 32.600 -0.016 0.000 1.893 312 M HN 0.620 nan 8.290 nan 0.000 0.456 313 I N 1.935 122.556 120.570 0.084 0.000 8.479 313 I HA -0.280 3.878 4.170 -0.019 0.000 0.126 313 I C 0.667 176.929 176.117 0.240 0.000 1.851 313 I CA 0.833 62.227 61.300 0.157 0.000 2.049 313 I CB -0.877 37.285 38.000 0.271 0.000 3.827 313 I HN 0.892 nan 8.210 nan 0.000 0.173 314 A N 3.006 125.905 122.820 0.131 0.000 2.167 314 A HA 0.546 4.854 4.320 -0.019 0.000 0.208 314 A C 0.819 178.478 177.584 0.125 0.000 1.198 314 A CA 1.347 53.461 52.037 0.127 0.000 0.863 314 A CB 0.536 19.559 19.000 0.039 0.000 0.904 314 A HN 0.626 nan 8.150 nan 0.000 0.484 315 T N -1.809 112.685 114.554 -0.101 0.000 2.916 315 T HA 0.521 4.860 4.350 -0.019 0.000 0.305 315 T C 1.001 175.162 174.700 -0.898 0.000 1.119 315 T CA 0.058 61.953 62.100 -0.340 0.000 1.008 315 T CB 1.785 70.424 68.868 -0.383 0.000 1.129 315 T HN 0.335 nan 8.240 nan 0.000 0.480 316 A N 1.455 123.811 122.820 -0.774 0.000 1.940 316 A HA -0.089 4.220 4.320 -0.019 0.000 0.219 316 A C 1.966 179.384 177.584 -0.277 0.000 1.176 316 A CA 2.201 53.845 52.037 -0.655 0.000 0.631 316 A CB -0.567 18.355 19.000 -0.129 0.000 0.814 316 A HN 0.937 nan 8.150 nan 0.000 0.446 317 E N -0.298 119.794 120.200 -0.179 0.000 2.077 317 E HA -0.271 4.068 4.350 -0.019 0.000 0.193 317 E C 2.137 178.733 176.600 -0.008 0.000 0.989 317 E CA 1.448 57.807 56.400 -0.068 0.000 0.800 317 E CB -0.189 29.474 29.700 -0.061 0.000 0.746 317 E HN 0.775 nan 8.360 nan 0.000 0.452 318 Q N -0.689 119.082 119.800 -0.050 0.000 2.084 318 Q HA -0.218 4.111 4.340 -0.019 0.000 0.202 318 Q C 2.020 178.112 176.000 0.153 0.000 0.978 318 Q CA 1.718 57.575 55.803 0.091 0.000 0.844 318 Q CB -0.313 28.464 28.738 0.065 0.000 0.898 318 Q HN 0.392 nan 8.270 nan 0.000 0.426 319 Y N 1.663 121.859 120.300 -0.173 0.000 2.165 319 Y HA -0.283 4.256 4.550 -0.019 0.000 0.286 319 Y C 2.128 178.106 175.900 0.129 0.000 1.155 319 Y CA 1.858 59.934 58.100 -0.040 0.000 1.164 319 Y CB -0.046 38.282 38.460 -0.221 0.000 0.978 319 Y HN 0.122 nan 8.280 nan 0.000 0.513 320 Q N -1.545 118.314 119.800 0.098 0.000 2.084 320 Q HA -0.205 4.124 4.340 -0.019 0.000 0.202 320 Q C 2.128 178.203 176.000 0.125 0.000 0.978 320 Q CA 1.783 57.607 55.803 0.034 0.000 0.844 320 Q CB -0.500 28.251 28.738 0.022 0.000 0.898 320 Q HN 0.542 nan 8.270 nan 0.000 0.426 321 F N 0.996 120.957 119.950 0.017 0.000 2.216 321 F HA -0.188 4.328 4.527 -0.019 0.000 0.300 321 F C 1.816 177.650 175.800 0.056 0.000 1.085 321 F CA 0.671 58.694 58.000 0.038 0.000 1.326 321 F CB -0.089 38.913 39.000 0.004 0.000 1.027 321 F HN 0.071 nan 8.300 nan 0.000 0.497 322 L N 0.244 121.506 121.223 0.064 0.000 2.046 322 L HA -0.226 4.103 4.340 -0.019 0.000 0.208 322 L C 2.195 178.929 176.870 -0.227 0.000 1.077 322 L CA 2.129 56.912 54.840 -0.096 0.000 0.747 322 L CB -1.272 40.754 42.059 -0.055 0.000 0.896 322 L HN 0.143 nan 8.230 nan 0.000 0.432 323 H N -1.742 117.178 119.070 -0.249 0.000 2.353 323 H HA -0.169 4.377 4.556 -0.018 0.000 0.300 323 H C 2.245 177.448 175.328 -0.208 0.000 1.090 323 H CA 1.956 57.864 56.048 -0.235 0.000 1.327 323 H CB -0.351 29.277 29.762 -0.224 0.000 1.383 323 H HN 0.517 nan 8.280 nan 0.000 0.508 324 H N 0.126 119.099 119.070 -0.161 0.000 2.321 324 H HA -0.121 4.424 4.556 -0.019 0.000 0.300 324 H C 1.485 176.620 175.328 -0.322 0.000 1.087 324 H CA 1.924 57.830 56.048 -0.236 0.000 1.319 324 H CB 0.037 29.635 29.762 -0.273 0.000 1.379 324 H HN 0.311 nan 8.280 nan 0.000 0.501 325 T N 1.599 115.802 114.554 -0.584 0.000 2.746 325 T HA -0.098 4.240 4.350 -0.019 0.000 0.267 325 T C 2.401 176.895 174.700 -0.342 0.000 1.039 325 T CA 1.272 63.044 62.100 -0.547 0.000 1.142 325 T CB -0.209 68.343 68.868 -0.527 0.000 0.866 325 T HN 0.243 nan 8.240 nan 0.000 0.444 326 L N 0.533 121.581 121.223 -0.292 0.000 2.156 326 L HA 0.045 4.374 4.340 -0.019 0.000 0.208 326 L C 3.000 179.786 176.870 -0.140 0.000 1.095 326 L CA 0.838 55.563 54.840 -0.191 0.000 0.770 326 L CB -0.592 41.327 42.059 -0.234 0.000 0.914 326 L HN 0.225 nan 8.230 nan 0.000 0.439 327 A N 0.099 122.793 122.820 -0.210 0.000 1.902 327 A HA -0.217 4.092 4.320 -0.019 0.000 0.217 327 A C 2.200 179.659 177.584 -0.208 0.000 1.181 327 A CA 1.521 53.443 52.037 -0.191 0.000 0.623 327 A CB -0.604 18.279 19.000 -0.195 0.000 0.818 327 A HN 0.306 nan 8.150 nan 0.000 0.443 328 L N -1.565 119.473 121.223 -0.307 0.000 2.017 328 L HA -0.151 4.178 4.340 -0.019 0.000 0.208 328 L C 2.296 179.087 176.870 -0.131 0.000 1.073 328 L CA 2.391 57.081 54.840 -0.250 0.000 0.745 328 L CB -1.004 40.855 42.059 -0.332 0.000 0.894 328 L HN 0.530 nan 8.230 nan 0.000 0.432 329 Y N 0.230 120.409 120.300 -0.202 0.000 2.165 329 Y HA -0.288 4.250 4.550 -0.019 0.000 0.286 329 Y C 2.380 178.208 175.900 -0.120 0.000 1.155 329 Y CA 2.016 60.029 58.100 -0.145 0.000 1.164 329 Y CB -0.609 37.761 38.460 -0.149 0.000 0.978 329 Y HN 0.271 nan 8.280 nan 0.000 0.513 330 A N 0.035 122.811 122.820 -0.074 0.000 1.908 330 A HA -0.155 4.154 4.320 -0.019 0.000 0.218 330 A C 2.462 179.940 177.584 -0.176 0.000 1.181 330 A CA 1.850 53.813 52.037 -0.124 0.000 0.627 330 A CB -1.707 17.259 19.000 -0.056 0.000 0.818 330 A HN 0.597 nan 8.150 nan 0.000 0.445 331 G N -1.328 107.377 108.800 -0.158 0.000 2.484 331 G HA2 -0.109 3.840 3.960 -0.019 0.000 0.218 331 G HA3 -0.109 3.840 3.960 -0.019 0.000 0.218 331 G C 1.467 176.273 174.900 -0.157 0.000 1.130 331 G CA 0.767 45.785 45.100 -0.137 0.000 0.784 331 G HN 0.656 nan 8.290 nan 0.000 0.543 332 Q N -0.504 119.166 119.800 -0.217 0.000 2.451 332 Q HA 0.259 4.588 4.340 -0.019 0.000 0.206 332 Q C 0.596 176.429 176.000 -0.279 0.000 0.947 332 Q CA -0.343 55.328 55.803 -0.220 0.000 0.937 332 Q CB 0.205 28.814 28.738 -0.214 0.000 1.025 332 Q HN 0.367 nan 8.270 nan 0.000 0.511 333 L N 2.640 123.653 121.223 -0.350 0.000 2.485 333 L HA 0.077 4.406 4.340 -0.019 0.000 0.275 333 L C -1.920 174.845 176.870 -0.176 0.000 1.207 333 L CA -1.635 53.011 54.840 -0.324 0.000 0.855 333 L CB 0.031 41.916 42.059 -0.290 0.000 1.114 333 L HN -0.058 nan 8.230 nan 0.000 0.485 334 P HA 0.211 nan 4.420 nan 0.000 0.268 334 P C -0.652 176.609 177.300 -0.066 0.000 1.204 334 P CA 0.157 63.206 63.100 -0.084 0.000 0.768 334 P CB 1.141 32.803 31.700 -0.064 0.000 0.842 335 E N -0.213 119.956 120.200 -0.052 0.000 0.991 335 E HA 0.099 4.438 4.350 -0.019 0.000 0.160 335 E C -0.546 176.036 176.600 -0.030 0.000 2.310 335 E CA -0.651 55.727 56.400 -0.036 0.000 1.355 335 E CB -0.277 29.405 29.700 -0.031 0.000 1.014 335 E HN 0.429 nan 8.360 nan 0.000 0.813 336 E N 0.000 120.187 120.200 -0.022 0.000 2.725 336 E HA 0.000 4.339 4.350 -0.019 0.000 0.291 336 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 336 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 336 E HN 0.000 nan 8.360 nan 0.000 0.440