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 2tdt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQQLQNVIES AFERRADITP ANVDTVTREA VNQVIGLLDS GALRVAEKID DATA SEQUENCE GQWVTHQWLK KAVLLSFRIN DNKVMDGAET RYYDKVPMKF ADYDEARFQK DATA SEQUENCE EGFRVVPPAT VRQGAFIARN TVLMPSYVNI GAYVDEGTMV DTWATVGSCA DATA SEQUENCE QIGKNVHLSG GVGIGGVLEP LQANPTIIED NCFIGARSEV VEGVIVEEGS DATA SEQUENCE VISMGVYLGQ STRIYDRETG EIHYGRVPAG SVVVSGNLPS KDGSYSLYCA DATA SEQUENCE VIVKKVDAKT RGKVGINELL RTID 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.206 176.300 -0.157 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 Q N 1.737 121.447 119.800 -0.150 0.000 2.119 2 Q HA -0.066 4.011 4.340 -0.439 0.000 0.201 2 Q C 1.503 177.415 176.000 -0.146 0.000 0.972 2 Q CA 2.135 57.825 55.803 -0.188 0.000 0.847 2 Q CB -0.528 28.125 28.738 -0.141 0.000 0.903 2 Q HN 0.862 nan 8.270 nan 0.000 0.433 3 Q N -0.644 119.104 119.800 -0.085 0.000 2.368 3 Q HA -0.009 4.067 4.340 -0.439 0.000 0.210 3 Q C 1.990 177.967 176.000 -0.039 0.000 0.982 3 Q CA 1.206 56.977 55.803 -0.052 0.000 0.884 3 Q CB -0.054 28.668 28.738 -0.028 0.000 0.933 3 Q HN 0.664 nan 8.270 nan 0.000 0.460 4 L N -1.178 120.019 121.223 -0.044 0.000 2.347 4 L HA -0.034 4.042 4.340 -0.439 0.000 0.196 4 L C 2.428 179.268 176.870 -0.051 0.000 1.072 4 L CA 0.356 55.205 54.840 0.015 0.000 0.817 4 L CB -0.461 41.664 42.059 0.110 0.000 1.029 4 L HN 0.168 nan 8.230 nan 0.000 0.478 5 Q N 0.863 120.483 119.800 -0.300 0.000 2.096 5 Q HA -0.263 3.813 4.340 -0.439 0.000 0.208 5 Q C 1.946 177.765 176.000 -0.302 0.000 0.993 5 Q CA 2.204 57.618 55.803 -0.649 0.000 0.862 5 Q CB 0.036 28.058 28.738 -1.194 0.000 0.915 5 Q HN 0.418 nan 8.270 nan 0.000 0.416 6 N N -0.293 118.276 118.700 -0.218 0.000 2.018 6 N HA -0.185 4.292 4.740 -0.439 0.000 0.196 6 N C 1.890 177.375 175.510 -0.042 0.000 1.043 6 N CA 1.860 54.838 53.050 -0.120 0.000 0.856 6 N CB -0.623 37.806 38.487 -0.097 0.000 1.042 6 N HN 0.154 nan 8.380 nan 0.000 0.423 7 V N 1.552 121.457 119.914 -0.015 0.000 2.287 7 V HA -0.224 3.633 4.120 -0.439 0.000 0.248 7 V C 2.374 178.507 176.094 0.065 0.000 1.053 7 V CA 1.274 63.589 62.300 0.025 0.000 1.027 7 V CB -0.479 31.363 31.823 0.032 0.000 0.646 7 V HN 0.124 nan 8.190 nan 0.000 0.447 8 I N 0.278 120.904 120.570 0.093 0.000 2.091 8 I HA -0.246 3.661 4.170 -0.439 0.000 0.239 8 I C 2.530 178.754 176.117 0.177 0.000 1.061 8 I CA 1.630 63.031 61.300 0.168 0.000 1.317 8 I CB -0.753 37.419 38.000 0.286 0.000 1.031 8 I HN 0.384 nan 8.210 nan 0.000 0.401 9 E N -0.241 120.035 120.200 0.126 0.000 2.333 9 E HA -0.143 3.943 4.350 -0.439 0.000 0.198 9 E C 2.188 178.867 176.600 0.132 0.000 1.007 9 E CA 1.173 57.647 56.400 0.124 0.000 0.845 9 E CB -0.100 29.622 29.700 0.036 0.000 0.766 9 E HN 0.482 nan 8.360 nan 0.000 0.507 10 S N 1.256 117.013 115.700 0.094 0.000 2.329 10 S HA -0.110 4.097 4.470 -0.439 0.000 0.215 10 S C 2.271 176.935 174.600 0.107 0.000 1.031 10 S CA 0.877 59.124 58.200 0.078 0.000 0.985 10 S CB -0.299 62.929 63.200 0.047 0.000 0.917 10 S HN 0.379 nan 8.310 nan 0.000 0.441 11 A N 1.419 124.307 122.820 0.113 0.000 1.917 11 A HA -0.161 3.896 4.320 -0.439 0.000 0.219 11 A C 1.905 179.568 177.584 0.132 0.000 1.182 11 A CA 1.771 53.872 52.037 0.107 0.000 0.633 11 A CB -1.137 17.924 19.000 0.102 0.000 0.819 11 A HN 0.441 nan 8.150 nan 0.000 0.448 12 F N 1.226 121.210 119.950 0.058 0.000 2.184 12 F HA -0.216 4.047 4.527 -0.440 0.000 0.301 12 F C 2.653 178.482 175.800 0.048 0.000 1.076 12 F CA 2.432 60.469 58.000 0.061 0.000 1.295 12 F CB -0.524 38.523 39.000 0.078 0.000 1.026 12 F HN 0.412 nan 8.300 nan 0.000 0.494 13 E N 0.908 121.190 120.200 0.138 0.000 2.150 13 E HA -0.176 3.911 4.350 -0.439 0.000 0.193 13 E C 1.908 178.480 176.600 -0.047 0.000 0.985 13 E CA 1.486 57.919 56.400 0.054 0.000 0.814 13 E CB -0.908 28.848 29.700 0.092 0.000 0.752 13 E HN 0.670 nan 8.360 nan 0.000 0.466 14 R N 0.171 120.647 120.500 -0.040 0.000 2.480 14 R HA 0.216 4.293 4.340 -0.439 0.000 0.277 14 R C 2.167 178.413 176.300 -0.090 0.000 1.008 14 R CA 0.230 56.299 56.100 -0.051 0.000 1.090 14 R CB 0.010 30.301 30.300 -0.015 0.000 1.234 14 R HN 0.504 nan 8.270 nan 0.000 0.549 15 R N 1.207 121.593 120.500 -0.189 0.000 2.162 15 R HA -0.238 3.838 4.340 -0.439 0.000 0.245 15 R C 1.888 178.113 176.300 -0.126 0.000 1.129 15 R CA 2.066 58.033 56.100 -0.222 0.000 0.940 15 R CB -0.900 29.098 30.300 -0.504 0.000 0.875 15 R HN 0.194 nan 8.270 nan 0.000 0.437 16 A N 1.115 123.862 122.820 -0.123 0.000 2.125 16 A HA -0.146 3.911 4.320 -0.439 0.000 0.219 16 A C 0.805 178.364 177.584 -0.042 0.000 1.156 16 A CA 1.804 53.798 52.037 -0.072 0.000 0.671 16 A CB -0.246 18.714 19.000 -0.066 0.000 0.794 16 A HN 0.590 nan 8.150 nan 0.000 0.459 17 D N -1.297 119.079 120.400 -0.039 0.000 2.369 17 D HA 0.274 4.650 4.640 -0.439 0.000 0.211 17 D C -0.083 176.210 176.300 -0.011 0.000 1.077 17 D CA -0.037 53.950 54.000 -0.021 0.000 0.842 17 D CB 0.298 41.087 40.800 -0.018 0.000 0.947 17 D HN 0.417 nan 8.370 nan 0.000 0.509 18 I N 1.005 121.567 120.570 -0.013 0.000 2.385 18 I HA 0.318 4.225 4.170 -0.439 0.000 0.294 18 I C 0.602 176.723 176.117 0.007 0.000 0.988 18 I CA -0.198 61.102 61.300 -0.000 0.000 1.265 18 I CB 1.539 39.541 38.000 0.004 0.000 1.388 18 I HN -0.111 nan 8.210 nan 0.000 0.480 19 T N 1.773 116.334 114.554 0.012 0.000 2.865 19 T HA 0.448 4.534 4.350 -0.439 0.000 0.294 19 T C -2.476 172.233 174.700 0.016 0.000 1.119 19 T CA -1.949 60.161 62.100 0.016 0.000 1.007 19 T CB 1.854 70.731 68.868 0.015 0.000 1.225 19 T HN 0.154 nan 8.240 nan 0.000 0.515 20 P HA 0.160 nan 4.420 nan 0.000 0.236 20 P C 0.745 178.052 177.300 0.012 0.000 1.172 20 P CA 0.818 63.925 63.100 0.012 0.000 0.759 20 P CB -0.116 31.591 31.700 0.010 0.000 0.843 21 A N -0.037 122.791 122.820 0.013 0.000 2.074 21 A HA 0.030 4.087 4.320 -0.439 0.000 0.200 21 A C 1.665 179.255 177.584 0.011 0.000 1.335 21 A CA 0.225 52.269 52.037 0.013 0.000 0.922 21 A CB -0.566 18.442 19.000 0.014 0.000 0.972 21 A HN 0.211 nan 8.150 nan 0.000 0.475 22 N N 0.365 119.071 118.700 0.011 0.000 2.336 22 N HA 0.036 4.513 4.740 -0.439 0.000 0.189 22 N C 0.116 175.632 175.510 0.011 0.000 1.113 22 N CA 0.360 53.416 53.050 0.010 0.000 0.858 22 N CB -0.230 38.262 38.487 0.008 0.000 0.970 22 N HN 0.203 nan 8.380 nan 0.000 0.471 23 V N 2.101 122.022 119.914 0.012 0.000 2.555 23 V HA 0.125 3.981 4.120 -0.439 0.000 0.286 23 V C -0.484 175.618 176.094 0.013 0.000 1.044 23 V CA -0.738 61.570 62.300 0.014 0.000 1.026 23 V CB 0.049 31.882 31.823 0.016 0.000 0.981 23 V HN 0.455 nan 8.190 nan 0.000 0.480 24 D N 3.138 123.546 120.400 0.014 0.000 2.341 24 D HA 0.164 4.540 4.640 -0.439 0.000 0.245 24 D C 1.316 177.624 176.300 0.014 0.000 1.106 24 D CA 0.212 54.219 54.000 0.013 0.000 0.905 24 D CB 1.199 42.007 40.800 0.013 0.000 1.202 24 D HN 0.696 nan 8.370 nan 0.000 0.426 25 T N -0.673 113.888 114.554 0.011 0.000 2.869 25 T HA -0.229 3.858 4.350 -0.439 0.000 0.270 25 T C 1.619 176.327 174.700 0.013 0.000 1.082 25 T CA 1.023 63.129 62.100 0.011 0.000 1.123 25 T CB -0.523 68.350 68.868 0.009 0.000 0.856 25 T HN 0.292 nan 8.240 nan 0.000 0.499 26 V N 1.671 121.593 119.914 0.015 0.000 2.255 26 V HA -0.137 3.719 4.120 -0.439 0.000 0.243 26 V C 3.057 179.166 176.094 0.024 0.000 1.038 26 V CA 2.311 64.621 62.300 0.017 0.000 1.008 26 V CB -1.080 30.752 31.823 0.015 0.000 0.645 26 V HN 0.549 nan 8.190 nan 0.000 0.449 27 T N -0.181 114.390 114.554 0.028 0.000 2.720 27 T HA -0.257 3.830 4.350 -0.439 0.000 0.268 27 T C 1.983 176.704 174.700 0.035 0.000 1.037 27 T CA 1.941 64.064 62.100 0.038 0.000 1.144 27 T CB -0.283 68.610 68.868 0.042 0.000 0.864 27 T HN 0.379 nan 8.240 nan 0.000 0.444 28 R N 1.086 121.600 120.500 0.024 0.000 2.070 28 R HA -0.132 3.945 4.340 -0.439 0.000 0.232 28 R C 2.316 178.625 176.300 0.016 0.000 1.138 28 R CA 1.883 57.993 56.100 0.017 0.000 0.936 28 R CB -0.222 30.084 30.300 0.010 0.000 0.839 28 R HN 0.461 nan 8.270 nan 0.000 0.429 29 E N -0.182 120.027 120.200 0.016 0.000 2.130 29 E HA -0.225 3.861 4.350 -0.439 0.000 0.196 29 E C 1.911 178.525 176.600 0.023 0.000 0.998 29 E CA 1.376 57.785 56.400 0.015 0.000 0.806 29 E CB -0.124 29.585 29.700 0.014 0.000 0.738 29 E HN 0.522 nan 8.360 nan 0.000 0.459 30 A N 0.634 123.473 122.820 0.032 0.000 1.873 30 A HA -0.123 3.933 4.320 -0.439 0.000 0.215 30 A C 2.478 180.096 177.584 0.057 0.000 1.186 30 A CA 1.046 53.111 52.037 0.047 0.000 0.616 30 A CB -0.636 18.397 19.000 0.056 0.000 0.823 30 A HN 0.129 nan 8.150 nan 0.000 0.442 31 V N 1.083 121.028 119.914 0.052 0.000 2.343 31 V HA -0.253 3.604 4.120 -0.439 0.000 0.247 31 V C 2.261 178.370 176.094 0.025 0.000 1.051 31 V CA 2.186 64.516 62.300 0.051 0.000 1.036 31 V CB -0.969 30.881 31.823 0.046 0.000 0.654 31 V HN 0.546 nan 8.190 nan 0.000 0.451 32 N N -0.312 118.396 118.700 0.014 0.000 2.223 32 N HA -0.152 4.325 4.740 -0.439 0.000 0.185 32 N C 1.890 177.405 175.510 0.008 0.000 1.016 32 N CA 1.031 54.081 53.050 -0.000 0.000 0.863 32 N CB -0.247 38.237 38.487 -0.005 0.000 0.983 32 N HN 0.475 nan 8.380 nan 0.000 0.429 33 Q N 0.192 120.006 119.800 0.024 0.000 2.083 33 Q HA 0.044 4.120 4.340 -0.439 0.000 0.198 33 Q C 2.146 178.167 176.000 0.035 0.000 0.969 33 Q CA 0.596 56.417 55.803 0.029 0.000 0.838 33 Q CB -0.440 28.321 28.738 0.038 0.000 0.900 33 Q HN 0.193 nan 8.270 nan 0.000 0.436 34 V N 1.494 121.439 119.914 0.051 0.000 2.490 34 V HA -0.214 3.643 4.120 -0.439 0.000 0.250 34 V C 2.221 178.318 176.094 0.005 0.000 1.061 34 V CA 1.067 63.397 62.300 0.049 0.000 1.064 34 V CB -0.417 31.452 31.823 0.078 0.000 0.670 34 V HN 0.267 nan 8.190 nan 0.000 0.461 35 I N 0.904 121.472 120.570 -0.003 0.000 2.406 35 I HA -0.055 3.852 4.170 -0.439 0.000 0.249 35 I C 2.592 178.702 176.117 -0.012 0.000 1.122 35 I CA 1.742 63.029 61.300 -0.021 0.000 1.431 35 I CB -1.759 36.216 38.000 -0.041 0.000 1.087 35 I HN 0.376 nan 8.210 nan 0.000 0.424 36 G N 0.683 109.482 108.800 -0.001 0.000 2.443 36 G HA2 -0.134 3.563 3.960 -0.439 0.000 0.219 36 G HA3 -0.134 3.563 3.960 -0.439 0.000 0.219 36 G C 1.788 176.699 174.900 0.017 0.000 1.131 36 G CA 0.225 45.329 45.100 0.007 0.000 0.775 36 G HN 0.307 nan 8.290 nan 0.000 0.547 37 L N -0.426 120.806 121.223 0.015 0.000 2.270 37 L HA 0.214 4.291 4.340 -0.439 0.000 0.210 37 L C 2.683 179.558 176.870 0.008 0.000 1.104 37 L CA 0.156 55.005 54.840 0.015 0.000 0.804 37 L CB -0.145 41.927 42.059 0.022 0.000 0.937 37 L HN 0.174 nan 8.230 nan 0.000 0.450 38 L N -0.460 120.767 121.223 0.007 0.000 2.131 38 L HA -0.172 3.904 4.340 -0.439 0.000 0.206 38 L C 2.049 178.953 176.870 0.057 0.000 1.087 38 L CA 1.026 55.878 54.840 0.019 0.000 0.767 38 L CB -0.334 41.725 42.059 0.000 0.000 0.917 38 L HN 0.235 nan 8.230 nan 0.000 0.441 39 D N -0.222 120.205 120.400 0.046 0.000 2.144 39 D HA -0.195 4.181 4.640 -0.439 0.000 0.199 39 D C 2.180 178.584 176.300 0.174 0.000 0.984 39 D CA 1.441 55.481 54.000 0.068 0.000 0.834 39 D CB 0.217 41.035 40.800 0.029 0.000 0.955 39 D HN 0.255 nan 8.370 nan 0.000 0.465 40 S N -1.882 113.892 115.700 0.123 0.000 2.558 40 S HA 0.259 4.465 4.470 -0.439 0.000 0.217 40 S C 1.846 176.418 174.600 -0.045 0.000 0.975 40 S CA 0.645 58.927 58.200 0.137 0.000 0.912 40 S CB 0.379 63.618 63.200 0.065 0.000 0.776 40 S HN 0.437 nan 8.310 nan 0.000 0.526 41 G N 0.818 109.458 108.800 -0.267 0.000 2.176 41 G HA2 -0.284 3.413 3.960 -0.439 0.000 0.253 41 G HA3 -0.284 3.413 3.960 -0.439 0.000 0.253 41 G C 1.080 175.804 174.900 -0.292 0.000 0.979 41 G CA 0.228 44.857 45.100 -0.786 0.000 0.641 41 G HN 1.223 nan 8.290 nan 0.000 0.530 42 A N -0.708 122.030 122.820 -0.136 0.000 1.972 42 A HA 0.499 4.555 4.320 -0.439 0.000 0.219 42 A C 1.223 178.793 177.584 -0.023 0.000 1.169 42 A CA 1.589 53.593 52.037 -0.055 0.000 0.635 42 A CB -0.023 18.966 19.000 -0.018 0.000 0.810 42 A HN 0.893 nan 8.150 nan 0.000 0.446 43 L N -1.074 120.140 121.223 -0.016 0.000 2.354 43 L HA 0.568 4.645 4.340 -0.439 0.000 0.264 43 L C -0.174 176.707 176.870 0.018 0.000 1.008 43 L CA -1.019 53.825 54.840 0.007 0.000 0.819 43 L CB 2.140 44.197 42.059 -0.004 0.000 1.339 43 L HN 0.481 nan 8.230 nan 0.000 0.420 44 R N 0.765 121.279 120.500 0.023 0.000 2.626 44 R HA 0.451 4.527 4.340 -0.439 0.000 0.274 44 R C -0.320 175.965 176.300 -0.025 0.000 1.031 44 R CA -0.852 55.257 56.100 0.015 0.000 0.898 44 R CB 1.473 31.719 30.300 -0.089 0.000 1.222 44 R HN 0.255 nan 8.270 nan 0.000 0.455 45 V N 0.785 120.668 119.914 -0.052 0.000 2.469 45 V HA -0.114 3.743 4.120 -0.439 0.000 0.251 45 V C 1.005 176.982 176.094 -0.195 0.000 1.064 45 V CA 2.272 64.504 62.300 -0.113 0.000 1.066 45 V CB -0.720 31.048 31.823 -0.092 0.000 0.667 45 V HN 0.844 nan 8.190 nan 0.000 0.461 46 A N -0.103 122.624 122.820 -0.155 0.000 2.498 46 A HA 0.780 4.837 4.320 -0.439 0.000 0.298 46 A C -0.621 176.967 177.584 0.007 0.000 1.075 46 A CA -0.575 51.378 52.037 -0.139 0.000 0.714 46 A CB 1.658 20.652 19.000 -0.010 0.000 1.299 46 A HN 0.435 nan 8.150 nan 0.000 0.407 47 E N 0.507 120.708 120.200 0.003 0.000 2.390 47 E HA 0.533 4.619 4.350 -0.439 0.000 0.280 47 E C -1.320 175.040 176.600 -0.400 0.000 0.992 47 E CA -0.972 55.361 56.400 -0.111 0.000 0.790 47 E CB 1.566 31.180 29.700 -0.143 0.000 1.248 47 E HN 0.458 nan 8.360 nan 0.000 0.447 48 K N 2.434 122.306 120.400 -0.881 0.000 2.183 48 K HA 0.491 4.548 4.320 -0.439 0.000 0.274 48 K C -0.916 175.386 176.600 -0.496 0.000 1.009 48 K CA -0.481 55.177 56.287 -1.048 0.000 0.888 48 K CB 0.790 32.364 32.500 -1.544 0.000 1.078 48 K HN 0.471 nan 8.250 nan 0.000 0.459 49 I N 3.124 123.485 120.570 -0.348 0.000 2.607 49 I HA 0.149 4.056 4.170 -0.439 0.000 0.290 49 I C -0.882 175.145 176.117 -0.150 0.000 1.129 49 I CA -0.802 60.383 61.300 -0.192 0.000 1.042 49 I CB 1.992 39.928 38.000 -0.106 0.000 1.242 49 I HN 0.749 nan 8.210 nan 0.000 0.421 50 D N 4.321 124.651 120.400 -0.117 0.000 2.701 50 D HA -0.178 4.198 4.640 -0.439 0.000 0.235 50 D C 1.171 177.417 176.300 -0.089 0.000 1.155 50 D CA 1.933 55.883 54.000 -0.082 0.000 0.649 50 D CB -1.018 39.751 40.800 -0.051 0.000 1.050 50 D HN 1.209 nan 8.370 nan 0.000 0.425 51 G N -1.991 106.729 108.800 -0.135 0.000 2.198 51 G HA2 0.035 3.731 3.960 -0.439 0.000 0.260 51 G HA3 0.035 3.731 3.960 -0.439 0.000 0.260 51 G C 0.186 175.016 174.900 -0.116 0.000 1.025 51 G CA 1.269 46.294 45.100 -0.125 0.000 0.769 51 G HN 1.174 nan 8.290 nan 0.000 0.507 52 Q N -1.509 118.188 119.800 -0.172 0.000 2.315 52 Q HA 0.601 4.678 4.340 -0.439 0.000 0.273 52 Q C -0.582 175.299 176.000 -0.197 0.000 1.053 52 Q CA -0.717 55.028 55.803 -0.096 0.000 0.817 52 Q CB 0.944 29.666 28.738 -0.027 0.000 1.326 52 Q HN 0.788 nan 8.270 nan 0.000 0.423 53 W N 1.818 123.097 121.300 -0.034 0.000 2.287 53 W HA 0.517 4.916 4.660 -0.434 0.000 0.313 53 W C 0.478 176.955 176.519 -0.071 0.000 1.267 53 W CA -0.017 57.291 57.345 -0.062 0.000 1.201 53 W CB 1.682 31.106 29.460 -0.060 0.000 1.196 53 W HN 0.851 nan 8.180 nan 0.000 0.536 54 V N 1.364 121.326 119.914 0.080 0.000 2.555 54 V HA 0.669 4.526 4.120 -0.439 0.000 0.302 54 V C -0.256 175.774 176.094 -0.106 0.000 1.038 54 V CA -0.769 61.538 62.300 0.012 0.000 0.887 54 V CB 1.470 33.299 31.823 0.011 0.000 0.991 54 V HN 0.395 nan 8.190 nan 0.000 0.434 55 T N 4.840 119.361 114.554 -0.055 0.000 2.744 55 T HA 0.413 4.500 4.350 -0.439 0.000 0.291 55 T C -0.344 174.334 174.700 -0.038 0.000 0.957 55 T CA -0.052 61.982 62.100 -0.109 0.000 1.002 55 T CB 0.021 68.870 68.868 -0.032 0.000 0.919 55 T HN 0.802 nan 8.240 nan 0.000 0.468 56 H N 4.243 123.290 119.070 -0.038 0.000 3.092 56 H HA 0.149 4.442 4.556 -0.439 0.000 0.263 56 H C 1.420 176.634 175.328 -0.189 0.000 1.611 56 H CA -0.590 55.409 56.048 -0.082 0.000 1.457 56 H CB 0.310 29.940 29.762 -0.221 0.000 1.731 56 H HN 0.555 nan 8.280 nan 0.000 0.532 57 Q N 1.673 121.514 119.800 0.069 0.000 2.173 57 Q HA -0.194 3.883 4.340 -0.439 0.000 0.208 57 Q C 2.084 178.052 176.000 -0.054 0.000 0.989 57 Q CA 1.269 57.068 55.803 -0.007 0.000 0.872 57 Q CB -0.181 28.572 28.738 0.025 0.000 0.909 57 Q HN 0.826 nan 8.270 nan 0.000 0.420 58 W N -0.106 121.162 121.300 -0.054 0.000 2.595 58 W HA -0.006 4.392 4.660 -0.436 0.000 0.257 58 W C 1.143 177.629 176.519 -0.055 0.000 1.267 58 W CA 0.206 57.493 57.345 -0.095 0.000 1.300 58 W CB -0.826 28.591 29.460 -0.072 0.000 1.120 58 W HN 0.047 nan 8.180 nan 0.000 0.618 59 L N 1.112 121.790 121.223 -0.908 0.000 2.209 59 L HA -0.046 4.030 4.340 -0.439 0.000 0.207 59 L C 2.873 179.560 176.870 -0.305 0.000 1.094 59 L CA 1.101 55.472 54.840 -0.782 0.000 0.790 59 L CB -0.591 40.999 42.059 -0.781 0.000 0.932 59 L HN -0.142 nan 8.230 nan 0.000 0.447 60 K N 0.440 120.704 120.400 -0.226 0.000 2.147 60 K HA -0.176 3.881 4.320 -0.439 0.000 0.205 60 K C 2.044 178.602 176.600 -0.070 0.000 1.049 60 K CA 1.177 57.398 56.287 -0.111 0.000 0.936 60 K CB 0.179 32.621 32.500 -0.097 0.000 0.722 60 K HN 0.214 nan 8.250 nan 0.000 0.446 61 K N -0.112 120.195 120.400 -0.156 0.000 2.026 61 K HA -0.109 3.947 4.320 -0.439 0.000 0.208 61 K C 2.128 178.796 176.600 0.113 0.000 1.048 61 K CA 1.237 57.436 56.287 -0.145 0.000 0.929 61 K CB -0.130 32.123 32.500 -0.411 0.000 0.713 61 K HN 0.126 nan 8.250 nan 0.000 0.439 62 A N 1.183 124.040 122.820 0.060 0.000 1.933 62 A HA -0.120 3.936 4.320 -0.439 0.000 0.218 62 A C 2.378 180.014 177.584 0.087 0.000 1.175 62 A CA 1.353 53.446 52.037 0.094 0.000 0.628 62 A CB -0.630 18.398 19.000 0.047 0.000 0.814 62 A HN 0.064 nan 8.150 nan 0.000 0.444 63 V N 0.266 120.219 119.914 0.064 0.000 2.237 63 V HA -0.244 3.613 4.120 -0.439 0.000 0.245 63 V C 2.536 178.776 176.094 0.243 0.000 1.046 63 V CA 1.740 64.102 62.300 0.104 0.000 1.007 63 V CB -0.774 31.104 31.823 0.093 0.000 0.638 63 V HN 0.495 nan 8.190 nan 0.000 0.445 64 L N -0.541 120.847 121.223 0.275 0.000 1.997 64 L HA -0.232 3.845 4.340 -0.439 0.000 0.216 64 L C 2.420 179.505 176.870 0.358 0.000 1.074 64 L CA 2.159 57.216 54.840 0.361 0.000 0.763 64 L CB -1.326 40.967 42.059 0.389 0.000 0.890 64 L HN 0.336 nan 8.230 nan 0.000 0.434 65 L N -0.251 121.142 121.223 0.284 0.000 2.191 65 L HA -0.201 3.876 4.340 -0.439 0.000 0.212 65 L C 2.609 179.550 176.870 0.119 0.000 1.103 65 L CA 1.174 56.134 54.840 0.200 0.000 0.769 65 L CB -0.477 41.704 42.059 0.205 0.000 0.908 65 L HN 0.377 nan 8.230 nan 0.000 0.438 66 S N -0.629 115.107 115.700 0.060 0.000 2.419 66 S HA -0.141 4.066 4.470 -0.439 0.000 0.233 66 S C 1.663 176.160 174.600 -0.171 0.000 1.016 66 S CA 0.927 59.066 58.200 -0.103 0.000 0.974 66 S CB -0.672 62.382 63.200 -0.243 0.000 0.786 66 S HN 0.317 nan 8.310 nan 0.000 0.492 67 F N 1.702 121.666 119.950 0.023 0.000 2.558 67 F HA 0.221 4.483 4.527 -0.442 0.000 0.298 67 F C 2.544 178.347 175.800 0.004 0.000 1.119 67 F CA 0.294 58.300 58.000 0.010 0.000 1.451 67 F CB -0.007 39.002 39.000 0.014 0.000 1.091 67 F HN 0.049 nan 8.300 nan 0.000 0.563 68 R N 0.066 120.656 120.500 0.150 0.000 2.223 68 R HA 0.151 4.228 4.340 -0.439 0.000 0.198 68 R C 1.926 178.251 176.300 0.043 0.000 0.984 68 R CA 0.833 56.983 56.100 0.083 0.000 1.018 68 R CB -0.684 29.653 30.300 0.062 0.000 0.945 68 R HN 0.465 nan 8.270 nan 0.000 0.479 69 I N -2.264 118.322 120.570 0.026 0.000 3.645 69 I HA 0.200 4.107 4.170 -0.439 0.000 0.300 69 I C -0.001 176.108 176.117 -0.013 0.000 1.260 69 I CA 0.065 61.370 61.300 0.007 0.000 1.365 69 I CB 0.159 38.164 38.000 0.009 0.000 1.077 69 I HN -0.222 nan 8.210 nan 0.000 0.439 70 N N 1.983 120.662 118.700 -0.035 0.000 2.417 70 N HA 0.246 4.722 4.740 -0.439 0.000 0.300 70 N C -1.197 174.286 175.510 -0.044 0.000 1.102 70 N CA -0.355 52.661 53.050 -0.056 0.000 0.886 70 N CB 1.588 40.010 38.487 -0.108 0.000 1.203 70 N HN 0.147 nan 8.380 nan 0.000 0.496 71 D N 0.135 120.507 120.400 -0.047 0.000 2.228 71 D HA 0.256 4.632 4.640 -0.439 0.000 0.247 71 D C -0.321 175.910 176.300 -0.116 0.000 0.995 71 D CA -0.406 53.563 54.000 -0.052 0.000 0.903 71 D CB 0.937 41.725 40.800 -0.019 0.000 1.205 71 D HN 0.248 nan 8.370 nan 0.000 0.459 72 N N 1.703 120.280 118.700 -0.204 0.000 2.381 72 N HA 0.117 4.594 4.740 -0.439 0.000 0.241 72 N C -0.091 175.170 175.510 -0.415 0.000 1.279 72 N CA 0.418 53.181 53.050 -0.478 0.000 0.896 72 N CB 0.789 38.660 38.487 -1.026 0.000 1.118 72 N HN 0.387 nan 8.380 nan 0.000 0.438 73 K N -0.244 119.912 120.400 -0.406 0.000 2.527 73 K HA 0.305 4.362 4.320 -0.439 0.000 0.260 73 K C -1.413 175.228 176.600 0.067 0.000 0.937 73 K CA -0.686 55.550 56.287 -0.085 0.000 0.826 73 K CB 1.400 33.881 32.500 -0.032 0.000 1.359 73 K HN 0.126 nan 8.250 nan 0.000 0.434 74 V N 4.588 124.652 119.914 0.250 0.000 2.572 74 V HA 0.217 4.074 4.120 -0.439 0.000 0.291 74 V C 0.154 176.354 176.094 0.176 0.000 1.039 74 V CA 0.122 62.593 62.300 0.284 0.000 1.055 74 V CB 0.861 32.810 31.823 0.210 0.000 0.969 74 V HN 0.731 nan 8.190 nan 0.000 0.482 75 M N 3.801 123.523 119.600 0.204 0.000 2.181 75 M HA 0.401 4.618 4.480 -0.439 0.000 0.323 75 M C -0.923 175.493 176.300 0.194 0.000 1.004 75 M CA -0.494 54.930 55.300 0.207 0.000 0.941 75 M CB 1.593 34.359 32.600 0.276 0.000 1.579 75 M HN 0.523 nan 8.290 nan 0.000 0.427 76 D N 2.535 123.018 120.400 0.137 0.000 2.339 76 D HA 0.357 4.733 4.640 -0.439 0.000 0.241 76 D C 0.583 176.958 176.300 0.125 0.000 1.183 76 D CA 0.501 54.549 54.000 0.080 0.000 0.859 76 D CB 1.132 41.967 40.800 0.058 0.000 1.067 76 D HN 0.709 nan 8.370 nan 0.000 0.484 77 G N 1.229 110.063 108.800 0.057 0.000 2.489 77 G HA2 0.398 4.095 3.960 -0.439 0.000 0.271 77 G HA3 0.398 4.095 3.960 -0.439 0.000 0.271 77 G C 0.741 175.680 174.900 0.065 0.000 1.427 77 G CA 0.112 45.316 45.100 0.174 0.000 1.057 77 G HN 0.521 nan 8.290 nan 0.000 0.532 78 A N -1.270 121.589 122.820 0.065 0.000 1.944 78 A HA 0.187 4.244 4.320 -0.439 0.000 0.209 78 A C 2.008 179.595 177.584 0.004 0.000 1.328 78 A CA 1.393 53.453 52.037 0.039 0.000 0.693 78 A CB -0.223 18.809 19.000 0.053 0.000 0.994 78 A HN 0.591 nan 8.150 nan 0.000 0.485 79 E N -0.167 120.034 120.200 0.001 0.000 2.442 79 E HA 0.043 4.129 4.350 -0.439 0.000 0.195 79 E C 0.613 177.176 176.600 -0.061 0.000 1.030 79 E CA 1.215 57.604 56.400 -0.017 0.000 0.869 79 E CB -0.126 29.575 29.700 0.002 0.000 0.857 79 E HN 0.356 nan 8.360 nan 0.000 0.505 80 T N -0.752 113.729 114.554 -0.122 0.000 2.654 80 T HA 0.564 4.650 4.350 -0.439 0.000 0.289 80 T C -1.317 173.157 174.700 -0.377 0.000 1.062 80 T CA -0.792 61.175 62.100 -0.223 0.000 1.041 80 T CB 1.659 70.383 68.868 -0.239 0.000 1.417 80 T HN -0.011 nan 8.240 nan 0.000 0.510 81 R N -0.039 120.174 120.500 -0.478 0.000 2.808 81 R HA 0.595 4.672 4.340 -0.439 0.000 0.272 81 R C -1.603 174.354 176.300 -0.572 0.000 0.995 81 R CA -0.668 55.149 56.100 -0.472 0.000 0.917 81 R CB 1.790 31.987 30.300 -0.172 0.000 1.217 81 R HN 0.625 nan 8.270 nan 0.000 0.471 82 Y N -0.324 120.030 120.300 0.090 0.000 2.602 82 Y HA 0.472 4.758 4.550 -0.439 0.000 0.342 82 Y C -0.880 175.145 175.900 0.209 0.000 1.029 82 Y CA -1.013 57.156 58.100 0.116 0.000 1.080 82 Y CB 1.529 40.039 38.460 0.084 0.000 1.284 82 Y HN 0.461 nan 8.280 nan 0.000 0.485 83 Y N 1.619 122.027 120.300 0.180 0.000 2.344 83 Y HA 0.517 4.802 4.550 -0.441 0.000 0.328 83 Y C -1.603 174.361 175.900 0.106 0.000 1.067 83 Y CA -1.116 57.050 58.100 0.110 0.000 1.247 83 Y CB 1.042 39.544 38.460 0.070 0.000 1.113 83 Y HN 0.786 nan 8.280 nan 0.000 0.465 84 D N 2.083 122.394 120.400 -0.149 0.000 2.639 84 D HA 0.371 4.748 4.640 -0.439 0.000 0.271 84 D C -0.604 175.602 176.300 -0.156 0.000 1.254 84 D CA -0.538 53.392 54.000 -0.115 0.000 0.810 84 D CB 1.538 42.347 40.800 0.015 0.000 1.351 84 D HN 0.479 nan 8.370 nan 0.000 0.427 85 K N -0.240 120.100 120.400 -0.098 0.000 2.373 85 K HA 0.390 4.446 4.320 -0.439 0.000 0.202 85 K C -0.420 176.095 176.600 -0.143 0.000 1.025 85 K CA -0.252 55.961 56.287 -0.123 0.000 1.115 85 K CB 0.890 33.323 32.500 -0.112 0.000 0.858 85 K HN 0.027 nan 8.250 nan 0.000 0.525 86 V N 3.191 123.040 119.914 -0.108 0.000 2.407 86 V HA 0.293 4.149 4.120 -0.439 0.000 0.291 86 V C -2.435 173.612 176.094 -0.079 0.000 1.018 86 V CA -2.180 60.042 62.300 -0.130 0.000 0.842 86 V CB 1.219 32.964 31.823 -0.130 0.000 0.996 86 V HN 0.057 nan 8.190 nan 0.000 0.426 87 P HA 0.145 nan 4.420 nan 0.000 0.269 87 P C -0.237 177.019 177.300 -0.074 0.000 1.217 87 P CA -0.112 62.952 63.100 -0.060 0.000 0.783 87 P CB 0.367 32.033 31.700 -0.058 0.000 0.898 88 M N 1.915 121.480 119.600 -0.059 0.000 2.162 88 M HA 0.099 4.316 4.480 -0.439 0.000 0.356 88 M C 1.593 177.801 176.300 -0.153 0.000 1.303 88 M CA 0.063 55.308 55.300 -0.092 0.000 1.116 88 M CB 0.689 33.271 32.600 -0.031 0.000 1.632 88 M HN 0.480 nan 8.290 nan 0.000 0.469 89 K N 2.854 123.059 120.400 -0.325 0.000 2.034 89 K HA -0.168 3.888 4.320 -0.439 0.000 0.214 89 K C 0.864 177.217 176.600 -0.411 0.000 1.051 89 K CA 2.031 58.028 56.287 -0.483 0.000 0.931 89 K CB 0.075 32.017 32.500 -0.930 0.000 0.715 89 K HN 0.484 nan 8.250 nan 0.000 0.446 90 F N 0.349 120.184 119.950 -0.192 0.000 2.797 90 F HA 0.229 4.489 4.527 -0.445 0.000 0.302 90 F C 1.870 177.650 175.800 -0.032 0.000 1.130 90 F CA 0.122 57.931 58.000 -0.318 0.000 1.387 90 F CB -0.520 38.347 39.000 -0.222 0.000 1.107 90 F HN 0.090 nan 8.300 nan 0.000 0.577 91 A N 0.518 123.425 122.820 0.145 0.000 1.978 91 A HA -0.191 3.866 4.320 -0.439 0.000 0.220 91 A C 2.001 179.686 177.584 0.169 0.000 1.170 91 A CA 2.220 54.345 52.037 0.147 0.000 0.636 91 A CB -1.319 17.734 19.000 0.089 0.000 0.810 91 A HN 0.442 nan 8.150 nan 0.000 0.448 92 D N -2.374 118.147 120.400 0.202 0.000 2.346 92 D HA 0.261 4.637 4.640 -0.439 0.000 0.206 92 D C 0.551 176.957 176.300 0.177 0.000 1.001 92 D CA -0.189 53.908 54.000 0.162 0.000 0.871 92 D CB -0.381 40.478 40.800 0.099 0.000 0.943 92 D HN 0.412 nan 8.370 nan 0.000 0.518 93 Y N 2.146 122.404 120.300 -0.070 0.000 2.805 93 Y HA 0.352 4.642 4.550 -0.434 0.000 0.337 93 Y C 0.797 176.637 175.900 -0.099 0.000 1.252 93 Y CA -0.587 57.361 58.100 -0.254 0.000 1.515 93 Y CB 0.473 38.406 38.460 -0.879 0.000 1.305 93 Y HN 0.403 nan 8.280 nan 0.000 0.600 94 D N -0.162 120.250 120.400 0.021 0.000 2.525 94 D HA 0.183 4.560 4.640 -0.439 0.000 0.249 94 D C 0.733 177.148 176.300 0.192 0.000 1.072 94 D CA -0.752 53.317 54.000 0.115 0.000 1.067 94 D CB 0.360 41.185 40.800 0.043 0.000 1.282 94 D HN 0.546 nan 8.370 nan 0.000 0.587 95 E N -0.262 120.049 120.200 0.185 0.000 2.153 95 E HA -0.178 3.908 4.350 -0.439 0.000 0.194 95 E C 1.836 178.503 176.600 0.112 0.000 0.988 95 E CA 1.350 57.865 56.400 0.192 0.000 0.811 95 E CB -0.289 29.468 29.700 0.096 0.000 0.746 95 E HN 0.479 nan 8.360 nan 0.000 0.466 96 A N 1.448 124.292 122.820 0.040 0.000 1.865 96 A HA -0.258 3.799 4.320 -0.439 0.000 0.217 96 A C 2.268 179.826 177.584 -0.042 0.000 1.191 96 A CA 1.923 53.955 52.037 -0.008 0.000 0.623 96 A CB -0.723 18.259 19.000 -0.029 0.000 0.826 96 A HN 0.301 nan 8.150 nan 0.000 0.444 97 R N -1.873 118.564 120.500 -0.105 0.000 2.073 97 R HA -0.135 3.941 4.340 -0.439 0.000 0.234 97 R C 1.848 178.050 176.300 -0.162 0.000 1.134 97 R CA 1.870 57.830 56.100 -0.234 0.000 0.952 97 R CB -0.449 29.544 30.300 -0.511 0.000 0.850 97 R HN 0.441 nan 8.270 nan 0.000 0.433 98 F N 0.979 120.898 119.950 -0.052 0.000 2.171 98 F HA -0.148 4.114 4.527 -0.441 0.000 0.300 98 F C 2.564 178.221 175.800 -0.239 0.000 1.090 98 F CA 1.524 59.436 58.000 -0.146 0.000 1.293 98 F CB -0.531 38.403 39.000 -0.111 0.000 1.013 98 F HN 0.169 nan 8.300 nan 0.000 0.486 99 Q N 0.286 120.117 119.800 0.051 0.000 2.084 99 Q HA -0.216 3.861 4.340 -0.439 0.000 0.202 99 Q C 2.083 178.045 176.000 -0.064 0.000 0.978 99 Q CA 1.784 57.573 55.803 -0.023 0.000 0.844 99 Q CB 0.001 28.734 28.738 -0.009 0.000 0.898 99 Q HN 0.372 nan 8.270 nan 0.000 0.426 100 K N 0.080 120.437 120.400 -0.071 0.000 2.103 100 K HA -0.109 3.948 4.320 -0.439 0.000 0.204 100 K C 1.738 178.282 176.600 -0.094 0.000 1.052 100 K CA 1.139 57.384 56.287 -0.071 0.000 0.945 100 K CB 0.002 32.461 32.500 -0.068 0.000 0.722 100 K HN 0.278 nan 8.250 nan 0.000 0.443 101 E N 0.329 120.425 120.200 -0.173 0.000 2.274 101 E HA -0.067 4.020 4.350 -0.439 0.000 0.194 101 E C 0.997 177.393 176.600 -0.340 0.000 0.996 101 E CA 0.666 56.924 56.400 -0.237 0.000 0.840 101 E CB -0.055 29.510 29.700 -0.226 0.000 0.772 101 E HN 0.518 nan 8.360 nan 0.000 0.491 102 G N 1.870 110.464 108.800 -0.343 0.000 2.198 102 G HA2 -0.279 3.417 3.960 -0.439 0.000 0.260 102 G HA3 -0.279 3.417 3.960 -0.439 0.000 0.260 102 G C -0.019 174.823 174.900 -0.097 0.000 1.025 102 G CA 0.862 45.855 45.100 -0.178 0.000 0.769 102 G HN 0.298 nan 8.290 nan 0.000 0.507 103 F N -2.187 117.774 119.950 0.018 0.000 2.654 103 F HA 0.930 5.196 4.527 -0.436 0.000 0.334 103 F C 0.040 175.794 175.800 -0.075 0.000 1.078 103 F CA -2.664 55.318 58.000 -0.030 0.000 0.986 103 F CB 1.151 40.126 39.000 -0.042 0.000 1.362 103 F HN 0.116 nan 8.300 nan 0.000 0.498 104 R N 0.463 121.078 120.500 0.192 0.000 2.599 104 R HA 0.778 4.855 4.340 -0.439 0.000 0.295 104 R C -2.194 174.095 176.300 -0.019 0.000 0.963 104 R CA -0.785 55.318 56.100 0.004 0.000 0.883 104 R CB 2.078 32.355 30.300 -0.038 0.000 1.171 104 R HN 0.711 nan 8.270 nan 0.000 0.450 105 V N 5.382 125.202 119.914 -0.156 0.000 2.325 105 V HA 0.266 4.123 4.120 -0.439 0.000 0.280 105 V C -0.405 175.583 176.094 -0.175 0.000 1.016 105 V CA -0.844 61.348 62.300 -0.179 0.000 0.818 105 V CB 1.510 33.136 31.823 -0.329 0.000 1.019 105 V HN 0.511 nan 8.190 nan 0.000 0.434 106 V N 7.878 127.719 119.914 -0.122 0.000 2.455 106 V HA 0.281 4.138 4.120 -0.439 0.000 0.273 106 V C -1.963 174.078 176.094 -0.087 0.000 1.045 106 V CA -1.709 60.524 62.300 -0.111 0.000 0.976 106 V CB 1.228 32.984 31.823 -0.113 0.000 0.993 106 V HN 0.647 nan 8.190 nan 0.000 0.475 107 P HA 0.222 nan 4.420 nan 0.000 0.271 107 P C -2.388 174.898 177.300 -0.023 0.000 1.216 107 P CA -1.451 61.633 63.100 -0.026 0.000 0.771 107 P CB 0.211 31.901 31.700 -0.017 0.000 0.864 108 P HA 0.237 nan 4.420 nan 0.000 0.228 108 P C -0.195 177.153 177.300 0.081 0.000 1.873 108 P CA -0.491 62.650 63.100 0.067 0.000 1.033 108 P CB -0.022 31.753 31.700 0.125 0.000 1.707 109 A N 0.876 123.715 122.820 0.032 0.000 2.587 109 A HA 0.317 4.374 4.320 -0.439 0.000 0.233 109 A C 0.297 177.952 177.584 0.118 0.000 1.049 109 A CA 0.970 53.039 52.037 0.054 0.000 0.754 109 A CB -0.317 18.685 19.000 0.004 0.000 0.977 109 A HN 0.308 nan 8.150 nan 0.000 0.509 110 T N 1.529 116.168 114.554 0.142 0.000 2.916 110 T HA 0.568 4.655 4.350 -0.439 0.000 0.298 110 T C -0.832 173.864 174.700 -0.006 0.000 1.031 110 T CA -0.381 61.800 62.100 0.135 0.000 0.993 110 T CB 1.516 70.516 68.868 0.219 0.000 1.045 110 T HN 0.669 nan 8.240 nan 0.000 0.454 111 V N 2.791 122.622 119.914 -0.137 0.000 2.709 111 V HA 0.535 4.392 4.120 -0.439 0.000 0.308 111 V C 0.012 175.873 176.094 -0.389 0.000 1.062 111 V CA -1.161 60.917 62.300 -0.370 0.000 0.901 111 V CB 2.143 33.659 31.823 -0.512 0.000 1.003 111 V HN 0.721 nan 8.190 nan 0.000 0.425 112 R N 1.675 121.950 120.500 -0.375 0.000 2.531 112 R HA 0.347 4.424 4.340 -0.439 0.000 0.273 112 R C 0.091 176.232 176.300 -0.264 0.000 1.070 112 R CA -0.504 55.444 56.100 -0.253 0.000 1.112 112 R CB 0.897 31.092 30.300 -0.175 0.000 1.049 112 R HN 0.714 nan 8.270 nan 0.000 0.508 113 Q N 0.141 119.818 119.800 -0.205 0.000 2.364 113 Q HA 0.103 4.180 4.340 -0.439 0.000 0.267 113 Q C 0.498 176.418 176.000 -0.132 0.000 0.999 113 Q CA 1.296 56.996 55.803 -0.171 0.000 0.886 113 Q CB 0.841 29.506 28.738 -0.122 0.000 1.243 113 Q HN 0.937 nan 8.270 nan 0.000 0.415 114 G N 1.312 110.053 108.800 -0.099 0.000 2.163 114 G HA2 -0.163 3.534 3.960 -0.439 0.000 0.213 114 G HA3 -0.163 3.534 3.960 -0.439 0.000 0.213 114 G C -0.320 174.549 174.900 -0.052 0.000 0.991 114 G CA -0.134 44.928 45.100 -0.062 0.000 0.653 114 G HN 0.840 nan 8.290 nan 0.000 0.518 115 A N -0.231 122.532 122.820 -0.095 0.000 2.350 115 A HA 0.796 4.853 4.320 -0.439 0.000 0.324 115 A C -0.808 176.736 177.584 -0.066 0.000 1.118 115 A CA -0.706 51.276 52.037 -0.092 0.000 0.783 115 A CB 1.362 20.246 19.000 -0.194 0.000 1.236 115 A HN 1.286 nan 8.150 nan 0.000 0.457 116 F N 4.004 123.830 119.950 -0.207 0.000 2.405 116 F HA 0.588 4.853 4.527 -0.437 0.000 0.355 116 F C -0.713 174.858 175.800 -0.382 0.000 1.121 116 F CA -1.367 56.452 58.000 -0.303 0.000 1.112 116 F CB 0.742 39.464 39.000 -0.465 0.000 1.126 116 F HN 0.316 nan 8.300 nan 0.000 0.481 117 I N 6.508 126.400 120.570 -1.130 0.000 2.330 117 I HA 0.405 4.312 4.170 -0.439 0.000 0.289 117 I C 0.441 175.836 176.117 -1.204 0.000 1.001 117 I CA -0.734 59.926 61.300 -1.066 0.000 1.193 117 I CB 0.481 37.864 38.000 -1.028 0.000 1.345 117 I HN 0.708 nan 8.210 nan 0.000 0.461 118 A N 7.255 129.548 122.820 -0.879 0.000 2.272 118 A HA 0.480 4.537 4.320 -0.439 0.000 0.275 118 A C 0.654 178.251 177.584 0.022 0.000 1.096 118 A CA -0.517 51.285 52.037 -0.391 0.000 0.822 118 A CB 0.507 19.446 19.000 -0.102 0.000 1.088 118 A HN 0.747 nan 8.150 nan 0.000 0.495 119 R N -0.064 120.522 120.500 0.144 0.000 2.679 119 R HA -0.003 4.073 4.340 -0.439 0.000 0.268 119 R C 0.072 176.457 176.300 0.141 0.000 1.044 119 R CA 0.876 57.087 56.100 0.185 0.000 1.105 119 R CB -0.045 30.333 30.300 0.130 0.000 0.989 119 R HN 0.905 nan 8.270 nan 0.000 0.447 120 N N 0.253 119.035 118.700 0.136 0.000 2.741 120 N HA -0.167 4.309 4.740 -0.439 0.000 0.250 120 N C -1.281 174.280 175.510 0.085 0.000 1.115 120 N CA 1.526 54.632 53.050 0.093 0.000 0.724 120 N CB -0.825 37.704 38.487 0.070 0.000 1.090 120 N HN 0.764 nan 8.380 nan 0.000 0.558 121 T N -3.838 110.781 114.554 0.109 0.000 2.952 121 T HA 0.754 4.840 4.350 -0.439 0.000 0.286 121 T C 0.121 174.846 174.700 0.042 0.000 1.024 121 T CA -0.747 61.373 62.100 0.034 0.000 1.029 121 T CB 2.434 71.270 68.868 -0.052 0.000 1.094 121 T HN -0.054 nan 8.240 nan 0.000 0.515 122 V N 1.956 121.865 119.914 -0.010 0.000 2.483 122 V HA 0.407 4.263 4.120 -0.439 0.000 0.297 122 V C -0.530 175.525 176.094 -0.065 0.000 1.027 122 V CA -0.879 61.410 62.300 -0.020 0.000 0.855 122 V CB 1.476 33.290 31.823 -0.016 0.000 0.995 122 V HN 0.796 nan 8.190 nan 0.000 0.424 123 L N 5.703 126.883 121.223 -0.073 0.000 2.277 123 L HA 0.478 4.554 4.340 -0.439 0.000 0.284 123 L C 0.259 177.068 176.870 -0.101 0.000 1.028 123 L CA -0.279 54.504 54.840 -0.094 0.000 0.835 123 L CB 1.149 43.159 42.059 -0.082 0.000 1.215 123 L HN 0.510 nan 8.230 nan 0.000 0.425 124 M N 3.227 122.751 119.600 -0.126 0.000 1.801 124 M HA 0.290 4.507 4.480 -0.439 0.000 0.211 124 M C -2.123 174.061 176.300 -0.192 0.000 1.304 124 M CA -2.106 53.096 55.300 -0.164 0.000 0.912 124 M CB -0.614 31.871 32.600 -0.192 0.000 1.257 124 M HN 0.107 nan 8.290 nan 0.000 0.458 125 P HA 0.109 nan 4.420 nan 0.000 0.271 125 P C -0.858 176.283 177.300 -0.265 0.000 1.233 125 P CA 0.290 63.198 63.100 -0.321 0.000 0.764 125 P CB 0.466 31.801 31.700 -0.609 0.000 0.825 126 S N 2.748 118.447 115.700 -0.001 0.000 2.669 126 S HA 0.517 4.724 4.470 -0.439 0.000 0.266 126 S C -2.032 172.701 174.600 0.222 0.000 1.149 126 S CA -0.719 57.549 58.200 0.114 0.000 0.842 126 S CB 0.798 63.996 63.200 -0.002 0.000 1.160 126 S HN 0.220 nan 8.310 nan 0.000 0.487 127 Y N 0.402 120.725 120.300 0.038 0.000 2.406 127 Y HA 0.705 4.993 4.550 -0.437 0.000 0.340 127 Y C -1.327 174.562 175.900 -0.019 0.000 0.975 127 Y CA -1.000 57.109 58.100 0.015 0.000 1.056 127 Y CB 1.931 40.408 38.460 0.029 0.000 1.210 127 Y HN 0.740 nan 8.280 nan 0.000 0.448 128 V N 6.368 125.929 119.914 -0.589 0.000 2.407 128 V HA 0.336 4.192 4.120 -0.439 0.000 0.291 128 V C -0.225 175.428 176.094 -0.735 0.000 1.018 128 V CA -1.033 60.978 62.300 -0.483 0.000 0.842 128 V CB 1.291 32.924 31.823 -0.318 0.000 0.996 128 V HN 0.748 nan 8.190 nan 0.000 0.426 129 N N 2.489 120.902 118.700 -0.477 0.000 2.463 129 N HA 0.371 4.847 4.740 -0.439 0.000 0.270 129 N C -0.078 175.338 175.510 -0.157 0.000 1.205 129 N CA -0.577 52.291 53.050 -0.302 0.000 0.974 129 N CB 1.485 39.960 38.487 -0.021 0.000 1.197 129 N HN 0.774 nan 8.380 nan 0.000 0.504 130 I N 0.596 121.125 120.570 -0.069 0.000 2.826 130 I HA 0.007 3.914 4.170 -0.439 0.000 0.295 130 I C 1.280 177.389 176.117 -0.013 0.000 1.213 130 I CA 1.454 62.730 61.300 -0.040 0.000 1.436 130 I CB -0.186 37.819 38.000 0.009 0.000 1.348 130 I HN 0.840 nan 8.210 nan 0.000 0.570 131 G N 4.333 113.120 108.800 -0.021 0.000 2.179 131 G HA2 -0.234 3.463 3.960 -0.439 0.000 0.260 131 G HA3 -0.234 3.463 3.960 -0.439 0.000 0.260 131 G C 0.343 175.260 174.900 0.028 0.000 0.977 131 G CA 0.150 45.253 45.100 0.006 0.000 0.641 131 G HN 1.275 nan 8.290 nan 0.000 0.533 132 A N -0.713 122.110 122.820 0.005 0.000 2.296 132 A HA 0.724 4.780 4.320 -0.439 0.000 0.264 132 A C -0.432 177.227 177.584 0.126 0.000 1.097 132 A CA 0.038 52.093 52.037 0.031 0.000 0.811 132 A CB 0.789 19.767 19.000 -0.035 0.000 1.072 132 A HN 1.427 nan 8.150 nan 0.000 0.495 133 Y N 0.315 120.628 120.300 0.021 0.000 2.346 133 Y HA 0.506 4.792 4.550 -0.440 0.000 0.332 133 Y C -1.089 174.854 175.900 0.072 0.000 0.985 133 Y CA -0.629 57.548 58.100 0.130 0.000 1.112 133 Y CB 1.890 40.435 38.460 0.142 0.000 1.170 133 Y HN 0.399 nan 8.280 nan 0.000 0.447 134 V N 6.330 126.200 119.914 -0.073 0.000 2.350 134 V HA 0.246 4.103 4.120 -0.439 0.000 0.285 134 V C -0.192 175.867 176.094 -0.058 0.000 1.014 134 V CA -0.808 61.464 62.300 -0.047 0.000 0.831 134 V CB 1.114 32.835 31.823 -0.169 0.000 1.000 134 V HN 0.738 nan 8.190 nan 0.000 0.433 135 D N 2.752 123.253 120.400 0.170 0.000 2.398 135 D HA 0.191 4.568 4.640 -0.439 0.000 0.247 135 D C 0.479 176.841 176.300 0.103 0.000 1.227 135 D CA -0.329 53.804 54.000 0.223 0.000 0.980 135 D CB 0.928 41.933 40.800 0.342 0.000 1.106 135 D HN 0.601 nan 8.370 nan 0.000 0.493 136 E N -0.542 119.739 120.200 0.134 0.000 2.534 136 E HA 0.216 4.303 4.350 -0.439 0.000 0.264 136 E C 0.936 177.582 176.600 0.077 0.000 0.981 136 E CA 0.747 57.205 56.400 0.097 0.000 0.948 136 E CB 0.189 29.959 29.700 0.116 0.000 0.934 136 E HN 0.688 nan 8.360 nan 0.000 0.459 137 G N 2.938 111.776 108.800 0.063 0.000 2.212 137 G HA2 -0.320 3.376 3.960 -0.439 0.000 0.266 137 G HA3 -0.320 3.376 3.960 -0.439 0.000 0.266 137 G C 0.548 175.477 174.900 0.048 0.000 0.978 137 G CA 0.581 45.716 45.100 0.058 0.000 0.632 137 G HN 0.539 nan 8.290 nan 0.000 0.537 138 T N 1.128 115.700 114.554 0.030 0.000 2.919 138 T HA 0.510 4.596 4.350 -0.439 0.000 0.302 138 T C 0.343 175.024 174.700 -0.032 0.000 1.031 138 T CA 0.614 62.716 62.100 0.003 0.000 1.127 138 T CB 1.188 70.048 68.868 -0.013 0.000 0.952 138 T HN 0.405 nan 8.240 nan 0.000 0.540 139 M N 3.507 123.067 119.600 -0.067 0.000 2.311 139 M HA 0.520 4.737 4.480 -0.439 0.000 0.325 139 M C -1.590 174.562 176.300 -0.247 0.000 1.061 139 M CA -0.789 54.437 55.300 -0.124 0.000 0.957 139 M CB 1.226 33.781 32.600 -0.075 0.000 1.646 139 M HN 0.280 nan 8.290 nan 0.000 0.434 140 V N 4.667 124.461 119.914 -0.200 0.000 2.313 140 V HA 0.276 4.132 4.120 -0.439 0.000 0.278 140 V C -0.074 175.898 176.094 -0.203 0.000 1.017 140 V CA -0.700 61.477 62.300 -0.205 0.000 0.823 140 V CB 1.008 32.745 31.823 -0.144 0.000 1.010 140 V HN 0.804 nan 8.190 nan 0.000 0.443 141 D N 2.714 122.964 120.400 -0.250 0.000 2.414 141 D HA 0.182 4.558 4.640 -0.439 0.000 0.251 141 D C 0.413 176.603 176.300 -0.183 0.000 1.252 141 D CA -0.092 53.793 54.000 -0.192 0.000 0.999 141 D CB 1.189 41.896 40.800 -0.155 0.000 1.093 141 D HN 0.499 nan 8.370 nan 0.000 0.515 142 T N 1.127 115.543 114.554 -0.230 0.000 2.866 142 T HA -0.037 4.049 4.350 -0.439 0.000 0.293 142 T C 0.230 174.757 174.700 -0.289 0.000 1.005 142 T CA 0.543 62.379 62.100 -0.441 0.000 1.162 142 T CB -0.424 68.094 68.868 -0.582 0.000 0.968 142 T HN 0.566 nan 8.240 nan 0.000 0.530 143 W N -0.641 120.660 121.300 0.001 0.000 3.834 143 W HA -0.227 4.429 4.660 -0.006 0.000 0.320 143 W C 0.751 177.270 176.519 -0.000 0.000 1.201 143 W CA -0.308 57.039 57.345 0.004 0.000 0.701 143 W CB -2.280 27.182 29.460 0.004 0.000 2.264 143 W HN 0.919 nan 8.180 nan 0.000 1.413 144 A N 0.367 123.260 122.820 0.122 0.000 2.272 144 A HA 0.818 4.875 4.320 -0.439 0.000 0.275 144 A C 0.457 178.100 177.584 0.098 0.000 1.096 144 A CA 0.522 52.597 52.037 0.063 0.000 0.822 144 A CB 0.609 19.586 19.000 -0.039 0.000 1.088 144 A HN 0.090 nan 8.150 nan 0.000 0.495 145 T N 0.437 115.034 114.554 0.072 0.000 2.928 145 T HA 0.458 4.544 4.350 -0.439 0.000 0.296 145 T C -1.086 173.640 174.700 0.044 0.000 1.000 145 T CA -0.288 61.875 62.100 0.106 0.000 0.989 145 T CB 1.345 70.289 68.868 0.128 0.000 1.005 145 T HN 0.442 nan 8.240 nan 0.000 0.442 146 V N 3.395 123.318 119.914 0.015 0.000 2.318 146 V HA 0.540 4.396 4.120 -0.439 0.000 0.271 146 V C 1.160 177.245 176.094 -0.015 0.000 1.030 146 V CA -0.677 61.606 62.300 -0.028 0.000 0.844 146 V CB 0.951 32.730 31.823 -0.073 0.000 1.015 146 V HN 1.048 nan 8.190 nan 0.000 0.460 147 G N 3.872 112.676 108.800 0.007 0.000 2.630 147 G HA2 0.250 3.947 3.960 -0.439 0.000 0.236 147 G HA3 0.250 3.947 3.960 -0.439 0.000 0.236 147 G C 0.522 175.425 174.900 0.005 0.000 1.248 147 G CA 0.034 45.147 45.100 0.023 0.000 0.844 147 G HN 0.944 nan 8.290 nan 0.000 0.588 148 S N -0.949 114.767 115.700 0.026 0.000 2.593 148 S HA 0.027 4.233 4.470 -0.439 0.000 0.300 148 S C 1.085 175.687 174.600 0.003 0.000 1.267 148 S CA 0.142 58.356 58.200 0.024 0.000 1.065 148 S CB -0.118 63.115 63.200 0.055 0.000 0.807 148 S HN 1.501 nan 8.310 nan 0.000 0.499 149 C N 0.690 119.989 119.300 -0.001 0.000 4.473 149 C HA -0.136 4.061 4.460 -0.439 0.000 0.272 149 C C 1.339 176.313 174.990 -0.026 0.000 1.434 149 C CA 0.323 59.335 59.018 -0.010 0.000 1.761 149 C CB -2.847 24.880 27.740 -0.023 0.000 1.564 149 C HN 1.364 nan 8.230 nan 0.000 0.725 150 A N 0.316 123.120 122.820 -0.028 0.000 2.425 150 A HA 0.498 4.554 4.320 -0.439 0.000 0.242 150 A C 0.277 177.837 177.584 -0.040 0.000 1.077 150 A CA 0.548 52.552 52.037 -0.055 0.000 0.781 150 A CB 0.249 19.218 19.000 -0.051 0.000 1.020 150 A HN 0.526 nan 8.150 nan 0.000 0.494 151 Q N 1.249 120.985 119.800 -0.107 0.000 2.327 151 Q HA 0.421 4.497 4.340 -0.439 0.000 0.270 151 Q C -1.185 174.761 176.000 -0.090 0.000 1.022 151 Q CA -0.365 55.385 55.803 -0.089 0.000 0.773 151 Q CB 1.694 30.276 28.738 -0.261 0.000 1.251 151 Q HN 0.567 nan 8.270 nan 0.000 0.457 152 I N 1.747 122.341 120.570 0.039 0.000 2.378 152 I HA 0.381 4.288 4.170 -0.439 0.000 0.291 152 I C 1.069 177.251 176.117 0.108 0.000 0.992 152 I CA -0.462 60.856 61.300 0.029 0.000 1.154 152 I CB 0.989 38.999 38.000 0.016 0.000 1.315 152 I HN 0.527 nan 8.210 nan 0.000 0.448 153 G N 5.899 114.749 108.800 0.083 0.000 2.583 153 G HA2 0.209 3.906 3.960 -0.439 0.000 0.275 153 G HA3 0.209 3.906 3.960 -0.439 0.000 0.275 153 G C 0.026 175.004 174.900 0.130 0.000 1.342 153 G CA -0.524 44.657 45.100 0.135 0.000 1.030 153 G HN 0.567 nan 8.290 nan 0.000 0.520 154 K N 0.331 120.811 120.400 0.133 0.000 2.154 154 K HA 0.166 4.222 4.320 -0.439 0.000 0.264 154 K C 0.024 176.679 176.600 0.091 0.000 1.008 154 K CA -0.355 56.001 56.287 0.115 0.000 0.937 154 K CB 0.438 33.007 32.500 0.115 0.000 1.002 154 K HN 0.440 nan 8.250 nan 0.000 0.469 155 N N -0.189 118.560 118.700 0.081 0.000 2.725 155 N HA -0.168 4.308 4.740 -0.439 0.000 0.251 155 N C -1.215 174.350 175.510 0.092 0.000 1.031 155 N CA 0.462 53.562 53.050 0.083 0.000 0.720 155 N CB -1.268 37.269 38.487 0.082 0.000 0.930 155 N HN 0.169 nan 8.380 nan 0.000 0.543 156 V N 0.053 120.010 119.914 0.072 0.000 2.630 156 V HA 0.327 4.184 4.120 -0.439 0.000 0.305 156 V C 0.221 176.348 176.094 0.055 0.000 1.046 156 V CA -0.665 61.674 62.300 0.064 0.000 0.934 156 V CB 2.040 33.874 31.823 0.018 0.000 1.003 156 V HN 0.412 nan 8.190 nan 0.000 0.451 157 H N 3.987 123.053 119.070 -0.007 0.000 2.685 157 H HA 0.533 4.827 4.556 -0.438 0.000 0.307 157 H C -0.943 174.241 175.328 -0.241 0.000 1.017 157 H CA -0.482 55.529 56.048 -0.063 0.000 1.237 157 H CB 0.843 30.654 29.762 0.081 0.000 1.409 157 H HN 0.502 nan 8.280 nan 0.000 0.488 158 L N 4.984 125.897 121.223 -0.516 0.000 2.268 158 L HA 0.285 4.361 4.340 -0.439 0.000 0.289 158 L C 0.390 176.987 176.870 -0.456 0.000 1.064 158 L CA -0.445 54.164 54.840 -0.385 0.000 0.824 158 L CB 0.907 42.813 42.059 -0.255 0.000 1.202 158 L HN 0.654 nan 8.230 nan 0.000 0.433 159 S N 1.632 117.136 115.700 -0.327 0.000 2.627 159 S HA 0.200 4.407 4.470 -0.439 0.000 0.254 159 S C 0.747 175.299 174.600 -0.080 0.000 1.309 159 S CA -0.359 57.767 58.200 -0.122 0.000 0.975 159 S CB 0.596 63.761 63.200 -0.058 0.000 0.982 159 S HN 0.744 nan 8.310 nan 0.000 0.584 160 G N -0.762 108.040 108.800 0.003 0.000 2.380 160 G HA2 0.406 4.103 3.960 -0.439 0.000 0.242 160 G HA3 0.406 4.103 3.960 -0.439 0.000 0.242 160 G C 1.057 175.989 174.900 0.054 0.000 1.298 160 G CA -0.063 45.048 45.100 0.017 0.000 0.878 160 G HN 1.505 nan 8.290 nan 0.000 0.542 161 G N 0.154 109.017 108.800 0.104 0.000 2.168 161 G HA2 -0.214 3.483 3.960 -0.439 0.000 0.257 161 G HA3 -0.214 3.483 3.960 -0.439 0.000 0.257 161 G C 0.420 175.366 174.900 0.076 0.000 0.997 161 G CA 0.353 45.533 45.100 0.133 0.000 0.708 161 G HN 1.090 nan 8.290 nan 0.000 0.520 162 V N 0.276 120.207 119.914 0.027 0.000 2.649 162 V HA 0.660 4.516 4.120 -0.439 0.000 0.292 162 V C 1.049 177.151 176.094 0.012 0.000 1.055 162 V CA 0.560 62.857 62.300 -0.006 0.000 1.023 162 V CB 1.688 33.467 31.823 -0.074 0.000 0.992 162 V HN 0.809 nan 8.190 nan 0.000 0.480 163 G N 5.104 113.915 108.800 0.019 0.000 2.544 163 G HA2 0.622 4.318 3.960 -0.439 0.000 0.313 163 G HA3 0.622 4.318 3.960 -0.439 0.000 0.313 163 G C -1.023 173.882 174.900 0.008 0.000 1.316 163 G CA -0.458 44.658 45.100 0.027 0.000 0.944 163 G HN 0.418 nan 8.290 nan 0.000 0.489 164 I N 2.685 123.254 120.570 -0.002 0.000 2.330 164 I HA 0.292 4.198 4.170 -0.439 0.000 0.289 164 I C 1.264 177.376 176.117 -0.008 0.000 1.001 164 I CA -0.856 60.433 61.300 -0.019 0.000 1.193 164 I CB 0.698 38.675 38.000 -0.039 0.000 1.345 164 I HN 0.540 nan 8.210 nan 0.000 0.461 165 G N 4.720 113.515 108.800 -0.008 0.000 2.368 165 G HA2 0.317 4.013 3.960 -0.439 0.000 0.233 165 G HA3 0.317 4.013 3.960 -0.439 0.000 0.233 165 G C 0.526 175.421 174.900 -0.009 0.000 1.267 165 G CA -0.001 45.097 45.100 -0.003 0.000 0.873 165 G HN 0.783 nan 8.290 nan 0.000 0.539 166 G N -1.083 107.718 108.800 0.001 0.000 2.583 166 G HA2 0.517 4.214 3.960 -0.439 0.000 0.280 166 G HA3 0.517 4.214 3.960 -0.439 0.000 0.280 166 G C 0.796 175.693 174.900 -0.005 0.000 1.376 166 G CA 0.290 45.391 45.100 0.002 0.000 1.043 166 G HN 1.467 nan 8.290 nan 0.000 0.538 167 V N -2.360 117.552 119.914 -0.002 0.000 3.330 167 V HA 0.401 4.258 4.120 -0.439 0.000 0.309 167 V C 1.577 177.669 176.094 -0.002 0.000 1.481 167 V CA 0.115 62.413 62.300 -0.003 0.000 1.068 167 V CB -0.494 31.326 31.823 -0.006 0.000 0.935 167 V HN 0.470 nan 8.190 nan 0.000 0.453 168 L N 0.607 121.821 121.223 -0.015 0.000 2.145 168 L HA 0.444 4.520 4.340 -0.439 0.000 0.201 168 L C 1.095 177.927 176.870 -0.063 0.000 1.075 168 L CA 1.299 56.109 54.840 -0.049 0.000 0.773 168 L CB 0.257 42.255 42.059 -0.101 0.000 0.936 168 L HN 0.489 nan 8.230 nan 0.000 0.451 169 E N 0.289 120.457 120.200 -0.054 0.000 2.313 169 E HA 0.303 4.389 4.350 -0.439 0.000 0.280 169 E C -2.395 174.186 176.600 -0.033 0.000 0.898 169 E CA -1.449 54.921 56.400 -0.049 0.000 0.803 169 E CB 1.630 31.287 29.700 -0.071 0.000 1.286 169 E HN -0.042 nan 8.360 nan 0.000 0.401 170 P HA 0.149 nan 4.420 nan 0.000 0.272 170 P C -0.741 176.552 177.300 -0.013 0.000 1.230 170 P CA -0.617 62.472 63.100 -0.018 0.000 0.788 170 P CB 0.442 32.135 31.700 -0.011 0.000 0.949 171 L N 2.294 123.513 121.223 -0.006 0.000 2.453 171 L HA 0.100 4.176 4.340 -0.439 0.000 0.272 171 L C -0.040 176.836 176.870 0.011 0.000 1.182 171 L CA 0.728 55.572 54.840 0.006 0.000 0.858 171 L CB 0.095 42.166 42.059 0.020 0.000 1.120 171 L HN 0.247 nan 8.230 nan 0.000 0.474 172 Q N 3.207 123.013 119.800 0.011 0.000 2.377 172 Q HA 0.444 4.520 4.340 -0.439 0.000 0.271 172 Q C 0.442 176.447 176.000 0.009 0.000 1.077 172 Q CA 0.012 55.820 55.803 0.008 0.000 0.820 172 Q CB 1.934 30.672 28.738 -0.001 0.000 1.347 172 Q HN 0.826 nan 8.270 nan 0.000 0.444 173 A N 2.605 125.431 122.820 0.010 0.000 1.841 173 A HA -0.047 4.009 4.320 -0.439 0.000 0.214 173 A C 0.568 178.150 177.584 -0.003 0.000 1.195 173 A CA 1.227 53.269 52.037 0.009 0.000 0.611 173 A CB 0.084 19.092 19.000 0.014 0.000 0.835 173 A HN 0.676 nan 8.150 nan 0.000 0.443 174 N N -0.387 118.308 118.700 -0.008 0.000 2.292 174 N HA 0.476 4.953 4.740 -0.439 0.000 0.303 174 N C -3.123 172.362 175.510 -0.042 0.000 1.140 174 N CA -1.430 51.605 53.050 -0.024 0.000 0.788 174 N CB 1.282 39.757 38.487 -0.019 0.000 1.361 174 N HN 0.011 nan 8.380 nan 0.000 0.489 175 P HA 0.163 nan 4.420 nan 0.000 0.272 175 P C -0.260 176.971 177.300 -0.115 0.000 1.240 175 P CA 0.008 63.058 63.100 -0.084 0.000 0.791 175 P CB 0.374 32.013 31.700 -0.102 0.000 0.978 176 T N 1.630 116.116 114.554 -0.114 0.000 2.882 176 T HA 0.493 4.580 4.350 -0.439 0.000 0.287 176 T C 0.046 174.617 174.700 -0.216 0.000 0.992 176 T CA -0.115 61.905 62.100 -0.133 0.000 1.076 176 T CB 0.060 68.877 68.868 -0.086 0.000 0.961 176 T HN 0.146 nan 8.240 nan 0.000 0.490 177 I N 3.808 124.205 120.570 -0.288 0.000 2.533 177 I HA 0.418 4.325 4.170 -0.439 0.000 0.290 177 I C -0.890 175.035 176.117 -0.321 0.000 1.056 177 I CA -0.859 60.170 61.300 -0.453 0.000 1.057 177 I CB 1.974 39.427 38.000 -0.912 0.000 1.240 177 I HN 0.422 nan 8.210 nan 0.000 0.423 178 I N 5.046 125.469 120.570 -0.244 0.000 2.382 178 I HA 0.360 4.266 4.170 -0.439 0.000 0.286 178 I C 0.594 176.665 176.117 -0.076 0.000 1.002 178 I CA -0.474 60.749 61.300 -0.129 0.000 1.135 178 I CB 1.352 39.303 38.000 -0.083 0.000 1.288 178 I HN 0.594 nan 8.210 nan 0.000 0.448 179 E N 3.665 123.855 120.200 -0.016 0.000 2.405 179 E HA 0.119 4.205 4.350 -0.439 0.000 0.253 179 E C -0.540 176.116 176.600 0.094 0.000 1.257 179 E CA -0.729 55.731 56.400 0.100 0.000 0.960 179 E CB 0.802 30.603 29.700 0.169 0.000 1.077 179 E HN 0.394 nan 8.360 nan 0.000 0.512 180 D N 1.450 121.924 120.400 0.123 0.000 2.419 180 D HA -0.056 4.321 4.640 -0.439 0.000 0.236 180 D C 0.231 176.582 176.300 0.085 0.000 1.165 180 D CA 0.493 54.555 54.000 0.102 0.000 0.882 180 D CB 0.151 41.011 40.800 0.101 0.000 1.201 180 D HN 0.367 nan 8.370 nan 0.000 0.443 181 N N -0.879 117.872 118.700 0.084 0.000 2.741 181 N HA -0.190 4.287 4.740 -0.439 0.000 0.251 181 N C -0.613 174.956 175.510 0.099 0.000 1.112 181 N CA 0.481 53.583 53.050 0.086 0.000 0.750 181 N CB -1.744 36.786 38.487 0.072 0.000 1.119 181 N HN 0.314 nan 8.380 nan 0.000 0.561 182 C N 0.238 119.595 119.300 0.095 0.000 2.382 182 C HA 0.673 4.870 4.460 -0.439 0.000 0.363 182 C C 0.681 175.770 174.990 0.165 0.000 1.213 182 C CA -0.735 58.347 59.018 0.107 0.000 2.363 182 C CB 0.483 28.256 27.740 0.055 0.000 2.397 182 C HN 0.356 nan 8.230 nan 0.000 0.573 183 F N 3.380 123.353 119.950 0.039 0.000 2.477 183 F HA 0.672 4.940 4.527 -0.431 0.000 0.335 183 F C -0.797 175.033 175.800 0.049 0.000 1.130 183 F CA -0.795 57.246 58.000 0.068 0.000 0.948 183 F CB 0.499 39.524 39.000 0.042 0.000 1.154 183 F HN 0.307 nan 8.300 nan 0.000 0.439 184 I N 5.900 126.124 120.570 -0.576 0.000 2.355 184 I HA 0.317 4.223 4.170 -0.439 0.000 0.288 184 I C 0.892 176.634 176.117 -0.624 0.000 0.999 184 I CA -0.484 60.578 61.300 -0.396 0.000 1.163 184 I CB 0.690 38.544 38.000 -0.244 0.000 1.316 184 I HN 0.747 nan 8.210 nan 0.000 0.454 185 G N 4.499 113.111 108.800 -0.313 0.000 2.614 185 G HA2 0.339 4.035 3.960 -0.439 0.000 0.239 185 G HA3 0.339 4.035 3.960 -0.439 0.000 0.239 185 G C 0.362 175.219 174.900 -0.072 0.000 1.240 185 G CA -0.272 44.793 45.100 -0.059 0.000 0.842 185 G HN 0.831 nan 8.290 nan 0.000 0.584 186 A N 1.241 124.072 122.820 0.019 0.000 2.520 186 A HA 0.417 4.474 4.320 -0.439 0.000 0.235 186 A C 1.392 178.985 177.584 0.015 0.000 1.065 186 A CA 0.290 52.340 52.037 0.022 0.000 0.764 186 A CB 0.072 19.113 19.000 0.068 0.000 1.002 186 A HN 1.111 nan 8.150 nan 0.000 0.502 187 R N -0.199 120.319 120.500 0.029 0.000 3.953 187 R HA -0.134 3.942 4.340 -0.439 0.000 0.340 187 R C 0.176 176.489 176.300 0.021 0.000 1.195 187 R CA 1.133 57.269 56.100 0.060 0.000 0.929 187 R CB -2.928 27.430 30.300 0.096 0.000 1.402 187 R HN 0.648 nan 8.270 nan 0.000 0.540 188 S N 0.434 116.093 115.700 -0.068 0.000 2.652 188 S HA 0.434 4.641 4.470 -0.439 0.000 0.270 188 S C 0.154 174.717 174.600 -0.061 0.000 1.243 188 S CA -0.599 57.487 58.200 -0.191 0.000 0.999 188 S CB 2.321 65.413 63.200 -0.179 0.000 0.973 188 S HN 0.265 nan 8.310 nan 0.000 0.544 189 E N 0.600 120.773 120.200 -0.046 0.000 2.292 189 E HA 0.582 4.669 4.350 -0.439 0.000 0.272 189 E C -1.943 174.680 176.600 0.039 0.000 0.881 189 E CA -0.605 55.838 56.400 0.071 0.000 0.754 189 E CB 1.405 31.240 29.700 0.224 0.000 1.201 189 E HN 0.264 nan 8.360 nan 0.000 0.425 190 V N 5.166 125.090 119.914 0.017 0.000 2.482 190 V HA 0.671 4.528 4.120 -0.439 0.000 0.295 190 V C -0.360 175.736 176.094 0.004 0.000 1.026 190 V CA -0.572 61.731 62.300 0.005 0.000 0.856 190 V CB 1.123 32.930 31.823 -0.027 0.000 1.001 190 V HN 0.648 nan 8.190 nan 0.000 0.424 191 V N 0.741 120.665 119.914 0.016 0.000 3.165 191 V HA 0.732 4.588 4.120 -0.439 0.000 0.309 191 V C 0.010 176.110 176.094 0.009 0.000 1.267 191 V CA -0.967 61.338 62.300 0.009 0.000 1.067 191 V CB 1.827 33.663 31.823 0.022 0.000 1.082 191 V HN 0.829 nan 8.190 nan 0.000 0.451 192 E N 0.490 120.693 120.200 0.005 0.000 2.476 192 E HA -0.168 3.918 4.350 -0.439 0.000 0.251 192 E C 0.987 177.589 176.600 0.003 0.000 1.130 192 E CA 0.814 57.220 56.400 0.009 0.000 0.736 192 E CB -1.669 28.047 29.700 0.026 0.000 1.298 192 E HN 2.271 nan 8.360 nan 0.000 0.400 193 G N -1.146 107.642 108.800 -0.019 0.000 2.160 193 G HA2 -0.345 3.352 3.960 -0.439 0.000 0.251 193 G HA3 -0.345 3.352 3.960 -0.439 0.000 0.251 193 G C 0.392 175.270 174.900 -0.036 0.000 1.008 193 G CA 0.139 45.217 45.100 -0.037 0.000 0.724 193 G HN 0.373 nan 8.290 nan 0.000 0.514 194 V N 0.642 120.540 119.914 -0.026 0.000 2.811 194 V HA 0.462 4.318 4.120 -0.439 0.000 0.302 194 V C 1.025 177.078 176.094 -0.068 0.000 1.063 194 V CA 0.137 62.427 62.300 -0.017 0.000 1.088 194 V CB 1.413 33.239 31.823 0.004 0.000 0.982 194 V HN 0.321 nan 8.190 nan 0.000 0.485 195 I N 4.205 124.740 120.570 -0.058 0.000 2.378 195 I HA 0.367 4.274 4.170 -0.439 0.000 0.291 195 I C -0.553 175.527 176.117 -0.062 0.000 0.992 195 I CA -0.653 60.584 61.300 -0.105 0.000 1.154 195 I CB 1.867 39.812 38.000 -0.092 0.000 1.315 195 I HN 0.219 nan 8.210 nan 0.000 0.448 196 V N 6.257 126.125 119.914 -0.078 0.000 2.318 196 V HA 0.215 4.072 4.120 -0.439 0.000 0.271 196 V C 0.347 176.432 176.094 -0.016 0.000 1.030 196 V CA -0.693 61.582 62.300 -0.042 0.000 0.844 196 V CB 0.614 32.412 31.823 -0.042 0.000 1.015 196 V HN 0.695 nan 8.190 nan 0.000 0.460 197 E N 3.386 123.590 120.200 0.007 0.000 2.404 197 E HA 0.133 4.220 4.350 -0.439 0.000 0.261 197 E C 0.370 176.997 176.600 0.045 0.000 1.074 197 E CA -0.274 56.153 56.400 0.045 0.000 0.917 197 E CB 0.904 30.628 29.700 0.040 0.000 0.965 197 E HN 0.872 nan 8.360 nan 0.000 0.433 198 E N 0.693 120.935 120.200 0.071 0.000 2.534 198 E HA -0.043 4.044 4.350 -0.439 0.000 0.264 198 E C 0.641 177.271 176.600 0.049 0.000 0.981 198 E CA 0.386 56.825 56.400 0.066 0.000 0.948 198 E CB 0.098 29.845 29.700 0.078 0.000 0.934 198 E HN 0.735 nan 8.360 nan 0.000 0.459 199 G N 2.642 111.474 108.800 0.054 0.000 2.166 199 G HA2 -0.310 3.387 3.960 -0.439 0.000 0.260 199 G HA3 -0.310 3.387 3.960 -0.439 0.000 0.260 199 G C 0.028 174.955 174.900 0.045 0.000 0.986 199 G CA 0.353 45.482 45.100 0.048 0.000 0.683 199 G HN 0.576 nan 8.290 nan 0.000 0.527 200 S N -1.291 114.437 115.700 0.047 0.000 2.632 200 S HA 0.640 4.846 4.470 -0.439 0.000 0.271 200 S C 0.204 174.854 174.600 0.084 0.000 1.260 200 S CA -0.410 57.815 58.200 0.041 0.000 1.010 200 S CB 2.396 65.607 63.200 0.018 0.000 0.965 200 S HN 0.643 nan 8.310 nan 0.000 0.534 201 V N 3.699 123.664 119.914 0.084 0.000 2.409 201 V HA 0.349 4.206 4.120 -0.439 0.000 0.290 201 V C -0.773 175.405 176.094 0.140 0.000 1.017 201 V CA -0.638 61.761 62.300 0.165 0.000 0.841 201 V CB 1.219 33.096 31.823 0.091 0.000 1.003 201 V HN 0.676 nan 8.190 nan 0.000 0.426 202 I N 3.473 124.143 120.570 0.167 0.000 2.331 202 I HA 0.366 4.273 4.170 -0.439 0.000 0.292 202 I C 0.911 177.111 176.117 0.139 0.000 0.998 202 I CA 0.434 61.786 61.300 0.087 0.000 1.267 202 I CB 1.356 39.365 38.000 0.015 0.000 1.386 202 I HN 0.597 nan 8.210 nan 0.000 0.476 203 S N 5.929 121.685 115.700 0.094 0.000 2.625 203 S HA 0.420 4.626 4.470 -0.439 0.000 0.258 203 S C 0.437 175.080 174.600 0.072 0.000 1.256 203 S CA -0.420 57.847 58.200 0.111 0.000 0.983 203 S CB 0.509 63.745 63.200 0.060 0.000 1.032 203 S HN 0.491 nan 8.310 nan 0.000 0.572 204 M N 0.925 120.568 119.600 0.072 0.000 2.241 204 M HA 0.339 4.555 4.480 -0.439 0.000 0.335 204 M C 1.382 177.668 176.300 -0.024 0.000 1.122 204 M CA 0.698 56.019 55.300 0.035 0.000 1.164 204 M CB 0.215 32.853 32.600 0.064 0.000 1.459 204 M HN 0.932 nan 8.290 nan 0.000 0.461 205 G N 1.565 110.314 108.800 -0.084 0.000 2.305 205 G HA2 -0.166 3.531 3.960 -0.439 0.000 0.287 205 G HA3 -0.166 3.531 3.960 -0.439 0.000 0.287 205 G C -0.444 174.219 174.900 -0.396 0.000 1.036 205 G CA -0.204 44.797 45.100 -0.166 0.000 0.887 205 G HN 0.556 nan 8.290 nan 0.000 0.505 206 V N 0.300 119.919 119.914 -0.492 0.000 2.435 206 V HA 0.643 4.499 4.120 -0.439 0.000 0.290 206 V C -0.370 175.317 176.094 -0.678 0.000 1.030 206 V CA -0.893 61.200 62.300 -0.345 0.000 0.881 206 V CB 1.430 33.193 31.823 -0.100 0.000 0.983 206 V HN 0.260 nan 8.190 nan 0.000 0.445 207 Y N 5.141 125.547 120.300 0.176 0.000 2.326 207 Y HA 0.661 4.941 4.550 -0.449 0.000 0.331 207 Y C -0.212 175.759 175.900 0.118 0.000 0.962 207 Y CA -0.837 57.284 58.100 0.035 0.000 1.167 207 Y CB 1.379 39.726 38.460 -0.189 0.000 1.148 207 Y HN 0.384 nan 8.280 nan 0.000 0.463 208 L N 3.865 125.179 121.223 0.152 0.000 2.319 208 L HA 0.878 4.955 4.340 -0.439 0.000 0.281 208 L C 0.398 177.329 176.870 0.102 0.000 1.005 208 L CA -0.501 54.414 54.840 0.125 0.000 0.828 208 L CB 1.668 43.765 42.059 0.064 0.000 1.227 208 L HN 0.818 nan 8.230 nan 0.000 0.415 209 G N 0.782 109.650 108.800 0.114 0.000 3.015 209 G HA2 0.295 3.991 3.960 -0.439 0.000 0.281 209 G HA3 0.295 3.991 3.960 -0.439 0.000 0.281 209 G C -0.022 174.948 174.900 0.116 0.000 1.386 209 G CA -0.226 44.929 45.100 0.092 0.000 0.959 209 G HN 0.396 nan 8.290 nan 0.000 0.522 210 Q N -0.193 119.671 119.800 0.107 0.000 2.291 210 Q HA -0.061 4.016 4.340 -0.439 0.000 0.206 210 Q C 2.320 178.447 176.000 0.212 0.000 0.976 210 Q CA 1.420 57.309 55.803 0.142 0.000 0.875 210 Q CB -0.058 28.736 28.738 0.093 0.000 0.927 210 Q HN 0.428 nan 8.270 nan 0.000 0.450 211 S N 0.129 115.936 115.700 0.179 0.000 2.593 211 S HA 0.053 4.259 4.470 -0.439 0.000 0.217 211 S C 0.572 175.325 174.600 0.255 0.000 0.966 211 S CA -0.049 58.286 58.200 0.225 0.000 0.914 211 S CB 0.190 63.477 63.200 0.145 0.000 0.776 211 S HN 0.179 nan 8.310 nan 0.000 0.523 212 T N 3.434 118.110 114.554 0.202 0.000 2.761 212 T HA 0.247 4.334 4.350 -0.439 0.000 0.296 212 T C 0.204 174.867 174.700 -0.062 0.000 0.934 212 T CA -0.293 61.889 62.100 0.138 0.000 1.091 212 T CB 0.582 69.553 68.868 0.173 0.000 0.896 212 T HN 0.192 nan 8.240 nan 0.000 0.515 213 R N 2.813 123.233 120.500 -0.134 0.000 2.316 213 R HA 0.281 4.357 4.340 -0.439 0.000 0.314 213 R C -0.185 176.010 176.300 -0.175 0.000 1.069 213 R CA -0.141 55.741 56.100 -0.363 0.000 0.959 213 R CB 0.199 30.380 30.300 -0.198 0.000 0.987 213 R HN 0.608 nan 8.270 nan 0.000 0.446 214 I N 4.721 125.192 120.570 -0.164 0.000 2.307 214 I HA 0.090 3.997 4.170 -0.439 0.000 0.287 214 I C -0.581 175.599 176.117 0.105 0.000 1.054 214 I CA -0.615 60.679 61.300 -0.010 0.000 1.218 214 I CB 0.337 38.336 38.000 -0.001 0.000 1.398 214 I HN 0.484 nan 8.210 nan 0.000 0.475 215 Y N 6.409 126.679 120.300 -0.050 0.000 2.327 215 Y HA 0.247 4.533 4.550 -0.440 0.000 0.336 215 Y C 0.016 175.923 175.900 0.012 0.000 1.035 215 Y CA -0.727 57.359 58.100 -0.023 0.000 1.165 215 Y CB 0.851 39.274 38.460 -0.061 0.000 1.181 215 Y HN 0.449 nan 8.280 nan 0.000 0.494 216 D N 6.809 126.865 120.400 -0.575 0.000 2.456 216 D HA 0.116 4.493 4.640 -0.439 0.000 0.219 216 D C 0.985 176.764 176.300 -0.868 0.000 1.126 216 D CA -0.368 53.339 54.000 -0.488 0.000 0.890 216 D CB 0.630 41.323 40.800 -0.178 0.000 1.025 216 D HN 0.887 nan 8.370 nan 0.000 0.511 217 R N 2.947 122.998 120.500 -0.747 0.000 2.139 217 R HA -0.223 3.853 4.340 -0.439 0.000 0.243 217 R C 1.604 177.759 176.300 -0.243 0.000 1.145 217 R CA 1.590 57.406 56.100 -0.474 0.000 0.976 217 R CB -0.281 29.978 30.300 -0.069 0.000 0.866 217 R HN 0.435 nan 8.270 nan 0.000 0.449 218 E N 1.597 121.681 120.200 -0.194 0.000 2.016 218 E HA -0.175 3.911 4.350 -0.439 0.000 0.190 218 E C 1.993 178.531 176.600 -0.102 0.000 0.985 218 E CA 1.810 58.145 56.400 -0.108 0.000 0.802 218 E CB -0.222 29.433 29.700 -0.075 0.000 0.762 218 E HN 0.399 nan 8.360 nan 0.000 0.448 219 T N -3.266 111.215 114.554 -0.123 0.000 3.043 219 T HA 0.217 4.304 4.350 -0.439 0.000 0.263 219 T C 1.631 176.277 174.700 -0.090 0.000 1.094 219 T CA 0.957 63.007 62.100 -0.084 0.000 1.127 219 T CB -0.045 68.790 68.868 -0.056 0.000 0.905 219 T HN 0.588 nan 8.240 nan 0.000 0.490 220 G N 1.012 109.703 108.800 -0.182 0.000 2.179 220 G HA2 -0.275 3.421 3.960 -0.439 0.000 0.260 220 G HA3 -0.275 3.421 3.960 -0.439 0.000 0.260 220 G C -0.141 174.743 174.900 -0.028 0.000 0.977 220 G CA 0.329 45.386 45.100 -0.072 0.000 0.641 220 G HN 0.868 nan 8.290 nan 0.000 0.533 221 E N 0.380 120.513 120.200 -0.111 0.000 2.338 221 E HA 0.485 4.572 4.350 -0.439 0.000 0.272 221 E C 0.157 176.686 176.600 -0.118 0.000 1.029 221 E CA -0.531 55.799 56.400 -0.118 0.000 0.872 221 E CB 0.250 29.846 29.700 -0.175 0.000 1.015 221 E HN 0.314 nan 8.360 nan 0.000 0.417 222 I N 5.547 126.062 120.570 -0.092 0.000 2.355 222 I HA 0.220 4.127 4.170 -0.439 0.000 0.288 222 I C 0.174 176.190 176.117 -0.168 0.000 0.999 222 I CA -0.645 60.639 61.300 -0.027 0.000 1.163 222 I CB 0.921 38.953 38.000 0.054 0.000 1.316 222 I HN 0.541 nan 8.210 nan 0.000 0.454 223 H N 5.784 124.813 119.070 -0.070 0.000 2.517 223 H HA 0.489 4.782 4.556 -0.439 0.000 0.346 223 H C -1.392 173.828 175.328 -0.180 0.000 1.222 223 H CA -0.371 55.664 56.048 -0.022 0.000 1.314 223 H CB 2.079 31.836 29.762 -0.008 0.000 1.609 223 H HN 0.385 nan 8.280 nan 0.000 0.571 224 Y N -1.672 118.735 120.300 0.180 0.000 2.399 224 Y HA 0.318 4.604 4.550 -0.439 0.000 0.327 224 Y C 0.757 176.717 175.900 0.099 0.000 1.111 224 Y CA 0.181 58.350 58.100 0.115 0.000 1.047 224 Y CB 2.049 40.556 38.460 0.078 0.000 1.259 224 Y HN 0.988 nan 8.280 nan 0.000 0.434 225 G N 2.726 111.655 108.800 0.215 0.000 2.176 225 G HA2 -0.231 3.465 3.960 -0.439 0.000 0.253 225 G HA3 -0.231 3.465 3.960 -0.439 0.000 0.253 225 G C -0.159 174.794 174.900 0.088 0.000 0.979 225 G CA 0.303 45.486 45.100 0.138 0.000 0.641 225 G HN 0.867 nan 8.290 nan 0.000 0.530 226 R N -1.988 118.560 120.500 0.081 0.000 2.687 226 R HA 0.613 4.689 4.340 -0.439 0.000 0.265 226 R C -1.651 174.630 176.300 -0.031 0.000 1.048 226 R CA -0.922 55.196 56.100 0.029 0.000 0.884 226 R CB 1.120 31.450 30.300 0.050 0.000 1.258 226 R HN 0.396 nan 8.270 nan 0.000 0.469 227 V N 2.879 122.759 119.914 -0.056 0.000 2.328 227 V HA 0.399 4.256 4.120 -0.439 0.000 0.278 227 V C -2.141 173.889 176.094 -0.106 0.000 1.021 227 V CA -2.228 60.007 62.300 -0.109 0.000 0.838 227 V CB 1.444 33.227 31.823 -0.065 0.000 0.999 227 V HN 0.713 nan 8.190 nan 0.000 0.447 228 P HA 0.085 nan 4.420 nan 0.000 0.265 228 P C 0.050 177.314 177.300 -0.059 0.000 1.193 228 P CA 0.179 63.209 63.100 -0.117 0.000 0.765 228 P CB 0.447 32.036 31.700 -0.184 0.000 0.823 229 A N 3.729 126.539 122.820 -0.016 0.000 2.587 229 A HA 0.341 4.397 4.320 -0.439 0.000 0.233 229 A C 1.620 179.200 177.584 -0.007 0.000 1.049 229 A CA 0.829 52.867 52.037 0.002 0.000 0.754 229 A CB -1.385 17.628 19.000 0.021 0.000 0.977 229 A HN 0.932 nan 8.150 nan 0.000 0.509 230 G N 1.724 110.525 108.800 0.002 0.000 2.153 230 G HA2 -0.196 3.501 3.960 -0.439 0.000 0.252 230 G HA3 -0.196 3.501 3.960 -0.439 0.000 0.252 230 G C 0.394 175.287 174.900 -0.013 0.000 0.994 230 G CA 0.526 45.625 45.100 -0.001 0.000 0.698 230 G HN 1.404 nan 8.290 nan 0.000 0.521 231 S N -1.295 114.391 115.700 -0.023 0.000 2.632 231 S HA 0.693 4.900 4.470 -0.439 0.000 0.271 231 S C 0.116 174.707 174.600 -0.016 0.000 1.260 231 S CA -0.550 57.629 58.200 -0.035 0.000 1.010 231 S CB 2.669 65.829 63.200 -0.066 0.000 0.965 231 S HN 0.704 nan 8.310 nan 0.000 0.534 232 V N 2.377 122.279 119.914 -0.020 0.000 2.407 232 V HA 0.433 4.289 4.120 -0.439 0.000 0.291 232 V C -0.643 175.443 176.094 -0.013 0.000 1.018 232 V CA -0.548 61.748 62.300 -0.007 0.000 0.842 232 V CB 1.391 33.205 31.823 -0.014 0.000 0.996 232 V HN 0.710 nan 8.190 nan 0.000 0.426 233 V N 5.862 125.775 119.914 -0.001 0.000 2.628 233 V HA 0.818 4.675 4.120 -0.439 0.000 0.306 233 V C -0.191 175.903 176.094 -0.001 0.000 1.045 233 V CA -0.603 61.691 62.300 -0.010 0.000 0.905 233 V CB 1.970 33.785 31.823 -0.014 0.000 0.997 233 V HN 0.761 nan 8.190 nan 0.000 0.436 234 V N 0.748 120.655 119.914 -0.012 0.000 3.159 234 V HA 0.732 4.589 4.120 -0.439 0.000 0.308 234 V C -0.205 175.868 176.094 -0.035 0.000 1.190 234 V CA -0.689 61.607 62.300 -0.007 0.000 1.037 234 V CB 2.027 33.850 31.823 0.001 0.000 1.060 234 V HN 0.690 nan 8.190 nan 0.000 0.437 235 S N 0.731 116.419 115.700 -0.020 0.000 2.564 235 S HA 0.787 4.994 4.470 -0.439 0.000 0.278 235 S C 0.390 174.920 174.600 -0.117 0.000 1.333 235 S CA 0.497 58.647 58.200 -0.083 0.000 1.048 235 S CB 0.894 64.162 63.200 0.114 0.000 0.900 235 S HN 1.582 nan 8.310 nan 0.000 0.505 236 G N 1.881 110.527 108.800 -0.257 0.000 2.731 236 G HA2 0.540 4.236 3.960 -0.439 0.000 0.309 236 G HA3 0.540 4.236 3.960 -0.439 0.000 0.309 236 G C -1.508 173.259 174.900 -0.222 0.000 1.273 236 G CA -0.687 44.318 45.100 -0.159 0.000 0.798 236 G HN 0.618 nan 8.290 nan 0.000 0.509 237 N N -1.313 117.302 118.700 -0.142 0.000 2.525 237 N HA 0.595 5.071 4.740 -0.439 0.000 0.270 237 N C -1.654 173.768 175.510 -0.147 0.000 1.321 237 N CA -0.611 52.367 53.050 -0.119 0.000 0.797 237 N CB 2.757 41.217 38.487 -0.045 0.000 1.529 237 N HN 0.243 nan 8.380 nan 0.000 0.491 238 L N 1.808 122.940 121.223 -0.152 0.000 2.362 238 L HA 0.577 4.653 4.340 -0.439 0.000 0.271 238 L C -2.389 174.366 176.870 -0.192 0.000 1.002 238 L CA -1.803 52.914 54.840 -0.204 0.000 0.818 238 L CB 2.384 44.297 42.059 -0.243 0.000 1.298 238 L HN 0.352 nan 8.230 nan 0.000 0.420 239 P HA 0.165 nan 4.420 nan 0.000 0.278 239 P C -0.632 176.495 177.300 -0.289 0.000 1.238 239 P CA -0.555 62.409 63.100 -0.228 0.000 0.794 239 P CB 1.194 32.797 31.700 -0.163 0.000 0.955 240 S N 0.542 115.970 115.700 -0.454 0.000 2.589 240 S HA 0.289 4.495 4.470 -0.439 0.000 0.265 240 S C 1.696 176.168 174.600 -0.213 0.000 1.342 240 S CA 0.277 58.193 58.200 -0.473 0.000 1.005 240 S CB -0.053 62.680 63.200 -0.779 0.000 0.909 240 S HN 0.533 nan 8.310 nan 0.000 0.555 241 K N 0.824 121.150 120.400 -0.123 0.000 2.097 241 K HA -0.124 3.932 4.320 -0.439 0.000 0.206 241 K C 1.339 177.910 176.600 -0.048 0.000 1.049 241 K CA 1.790 58.038 56.287 -0.065 0.000 0.933 241 K CB -1.386 31.098 32.500 -0.027 0.000 0.717 241 K HN 0.948 nan 8.250 nan 0.000 0.442 242 D N -1.742 118.639 120.400 -0.033 0.000 2.325 242 D HA 0.162 4.538 4.640 -0.439 0.000 0.225 242 D C 1.123 177.414 176.300 -0.015 0.000 1.096 242 D CA 0.591 54.588 54.000 -0.006 0.000 0.844 242 D CB -0.365 40.454 40.800 0.032 0.000 0.925 242 D HN 0.569 nan 8.370 nan 0.000 0.513 243 G N 0.725 109.489 108.800 -0.061 0.000 2.200 243 G HA2 -0.413 3.284 3.960 -0.439 0.000 0.267 243 G HA3 -0.413 3.284 3.960 -0.439 0.000 0.267 243 G C 1.088 175.978 174.900 -0.016 0.000 0.993 243 G CA 0.830 45.895 45.100 -0.059 0.000 0.701 243 G HN 0.439 nan 8.290 nan 0.000 0.524 244 S N -0.971 114.747 115.700 0.031 0.000 2.383 244 S HA 0.246 4.453 4.470 -0.439 0.000 0.227 244 S C 0.854 175.601 174.600 0.244 0.000 1.026 244 S CA 1.921 60.211 58.200 0.149 0.000 0.981 244 S CB -0.130 63.224 63.200 0.255 0.000 0.818 244 S HN 1.465 nan 8.310 nan 0.000 0.472 245 Y N -0.877 119.423 120.300 0.000 0.000 2.764 245 Y HA 0.701 4.987 4.550 -0.440 0.000 0.331 245 Y C -0.819 175.081 175.900 0.000 0.000 1.280 245 Y CA -1.391 56.711 58.100 0.003 0.000 1.065 245 Y CB 0.684 39.148 38.460 0.007 0.000 1.319 245 Y HN -0.025 nan 8.280 nan 0.000 0.453 246 S N 1.056 116.731 115.700 -0.042 0.000 2.599 246 S HA 0.872 5.079 4.470 -0.439 0.000 0.287 246 S C -1.632 173.001 174.600 0.054 0.000 1.105 246 S CA -0.861 57.254 58.200 -0.142 0.000 0.899 246 S CB 1.997 65.147 63.200 -0.083 0.000 1.100 246 S HN 0.829 nan 8.310 nan 0.000 0.482 247 L N 1.740 122.973 121.223 0.017 0.000 2.354 247 L HA 0.522 4.599 4.340 -0.439 0.000 0.269 247 L C -0.634 176.305 176.870 0.114 0.000 1.005 247 L CA -1.195 53.725 54.840 0.132 0.000 0.819 247 L CB 1.647 43.799 42.059 0.155 0.000 1.311 247 L HN 0.882 nan 8.230 nan 0.000 0.423 248 Y N 2.331 122.662 120.300 0.052 0.000 2.788 248 Y HA 0.178 4.466 4.550 -0.436 0.000 0.341 248 Y C 0.198 176.121 175.900 0.038 0.000 1.258 248 Y CA -0.031 58.100 58.100 0.052 0.000 1.503 248 Y CB 0.559 39.065 38.460 0.077 0.000 1.325 248 Y HN 0.746 nan 8.280 nan 0.000 0.614 249 C N 3.318 122.197 119.300 -0.701 0.000 3.321 249 C HA 0.909 5.106 4.460 -0.439 0.000 0.329 249 C C -0.656 173.950 174.990 -0.639 0.000 1.394 249 C CA -0.793 57.960 59.018 -0.442 0.000 1.291 249 C CB 0.750 28.366 27.740 -0.206 0.000 1.606 249 C HN 1.204 nan 8.230 nan 0.000 0.463 250 A N 0.918 123.580 122.820 -0.263 0.000 2.301 250 A HA 0.771 4.828 4.320 -0.439 0.000 0.312 250 A C -0.642 176.902 177.584 -0.067 0.000 1.182 250 A CA -0.433 51.508 52.037 -0.160 0.000 0.826 250 A CB 0.662 19.641 19.000 -0.035 0.000 1.134 250 A HN 1.510 nan 8.150 nan 0.000 0.501 251 V N 3.988 123.873 119.914 -0.047 0.000 2.409 251 V HA 0.273 4.129 4.120 -0.439 0.000 0.291 251 V C -0.184 175.903 176.094 -0.012 0.000 1.020 251 V CA -0.200 62.114 62.300 0.022 0.000 0.848 251 V CB 1.424 33.278 31.823 0.051 0.000 0.990 251 V HN 0.761 nan 8.190 nan 0.000 0.430 252 I N 5.620 126.169 120.570 -0.035 0.000 2.329 252 I HA 0.071 3.978 4.170 -0.439 0.000 0.295 252 I C 1.266 177.348 176.117 -0.058 0.000 1.109 252 I CA 0.045 61.310 61.300 -0.058 0.000 1.297 252 I CB 1.266 39.214 38.000 -0.087 0.000 1.433 252 I HN 0.660 nan 8.210 nan 0.000 0.509 253 V N 3.286 123.178 119.914 -0.036 0.000 3.052 253 V HA 0.149 4.005 4.120 -0.439 0.000 0.254 253 V C 0.623 176.697 176.094 -0.034 0.000 1.100 253 V CA 0.783 63.065 62.300 -0.029 0.000 1.112 253 V CB -1.119 30.694 31.823 -0.016 0.000 0.738 253 V HN 0.882 nan 8.190 nan 0.000 0.469 254 K N -1.180 119.199 120.400 -0.036 0.000 2.842 254 K HA 0.382 4.438 4.320 -0.439 0.000 0.293 254 K C -1.430 175.151 176.600 -0.032 0.000 1.068 254 K CA -1.013 55.255 56.287 -0.033 0.000 0.827 254 K CB 1.080 33.564 32.500 -0.027 0.000 1.524 254 K HN -0.123 nan 8.250 nan 0.000 0.368 255 K N 1.612 121.996 120.400 -0.028 0.000 2.130 255 K HA 0.291 4.348 4.320 -0.439 0.000 0.268 255 K C -0.503 176.084 176.600 -0.022 0.000 0.983 255 K CA -0.582 55.691 56.287 -0.024 0.000 0.893 255 K CB 1.749 34.237 32.500 -0.021 0.000 1.066 255 K HN 0.540 nan 8.250 nan 0.000 0.450 256 V N 4.908 124.811 119.914 -0.019 0.000 2.644 256 V HA -0.140 3.717 4.120 -0.439 0.000 0.305 256 V C 0.493 176.574 176.094 -0.022 0.000 1.053 256 V CA 0.597 62.884 62.300 -0.021 0.000 1.186 256 V CB 0.141 31.956 31.823 -0.013 0.000 0.895 256 V HN 0.914 nan 8.190 nan 0.000 0.490 257 D N 3.592 123.974 120.400 -0.029 0.000 2.732 257 D HA 0.593 4.969 4.640 -0.439 0.000 0.292 257 D C 0.659 176.939 176.300 -0.034 0.000 1.135 257 D CA -0.122 53.861 54.000 -0.027 0.000 1.071 257 D CB 1.354 42.139 40.800 -0.025 0.000 1.457 257 D HN 0.406 nan 8.370 nan 0.000 0.547 258 A N -0.418 122.383 122.820 -0.030 0.000 1.972 258 A HA -0.146 3.910 4.320 -0.439 0.000 0.219 258 A C 1.926 179.485 177.584 -0.043 0.000 1.169 258 A CA 2.213 54.230 52.037 -0.034 0.000 0.635 258 A CB -0.810 18.174 19.000 -0.027 0.000 0.810 258 A HN 0.617 nan 8.150 nan 0.000 0.446 259 K N -0.574 119.801 120.400 -0.042 0.000 2.001 259 K HA -0.121 3.936 4.320 -0.439 0.000 0.208 259 K C 1.959 178.520 176.600 -0.066 0.000 1.048 259 K CA 2.046 58.305 56.287 -0.047 0.000 0.932 259 K CB -0.513 31.964 32.500 -0.040 0.000 0.715 259 K HN 0.359 nan 8.250 nan 0.000 0.437 260 T N 0.881 115.395 114.554 -0.068 0.000 2.652 260 T HA -0.119 3.967 4.350 -0.439 0.000 0.267 260 T C 1.811 176.438 174.700 -0.121 0.000 1.039 260 T CA 1.544 63.588 62.100 -0.094 0.000 1.153 260 T CB -0.275 68.547 68.868 -0.077 0.000 0.863 260 T HN 0.300 nan 8.240 nan 0.000 0.428 261 R N 0.570 121.016 120.500 -0.090 0.000 2.211 261 R HA -0.062 4.015 4.340 -0.439 0.000 0.240 261 R C 2.753 178.991 176.300 -0.104 0.000 1.144 261 R CA 1.057 57.103 56.100 -0.090 0.000 0.992 261 R CB -0.594 29.674 30.300 -0.054 0.000 0.869 261 R HN 0.482 nan 8.270 nan 0.000 0.462 262 G N 1.227 109.969 108.800 -0.097 0.000 2.422 262 G HA2 -0.233 3.463 3.960 -0.439 0.000 0.218 262 G HA3 -0.233 3.463 3.960 -0.439 0.000 0.218 262 G C 1.092 175.918 174.900 -0.124 0.000 1.140 262 G CA 0.468 45.513 45.100 -0.091 0.000 0.775 262 G HN 0.320 nan 8.290 nan 0.000 0.545 263 K N -0.021 120.275 120.400 -0.172 0.000 2.367 263 K HA 0.216 4.273 4.320 -0.439 0.000 0.194 263 K C 1.350 177.726 176.600 -0.374 0.000 1.027 263 K CA 0.582 56.733 56.287 -0.227 0.000 1.075 263 K CB 0.833 33.204 32.500 -0.215 0.000 0.845 263 K HN 0.354 nan 8.250 nan 0.000 0.529 264 V N -2.756 116.913 119.914 -0.409 0.000 3.252 264 V HA 0.366 4.223 4.120 -0.439 0.000 0.320 264 V C 0.495 176.433 176.094 -0.261 0.000 1.459 264 V CA -0.567 61.362 62.300 -0.619 0.000 1.095 264 V CB 0.055 31.305 31.823 -0.955 0.000 0.997 264 V HN 0.066 nan 8.190 nan 0.000 0.469 265 G N 0.916 109.620 108.800 -0.160 0.000 2.569 265 G HA2 0.485 4.181 3.960 -0.439 0.000 0.249 265 G HA3 0.485 4.181 3.960 -0.439 0.000 0.249 265 G C -0.096 174.789 174.900 -0.025 0.000 1.216 265 G CA -0.505 44.558 45.100 -0.063 0.000 0.845 265 G HN 0.235 nan 8.290 nan 0.000 0.568 266 I N 1.330 121.916 120.570 0.027 0.000 2.575 266 I HA 0.022 3.929 4.170 -0.439 0.000 0.285 266 I C 0.117 176.251 176.117 0.029 0.000 1.085 266 I CA -0.438 60.896 61.300 0.056 0.000 1.403 266 I CB 1.358 39.406 38.000 0.080 0.000 1.409 266 I HN 0.389 nan 8.210 nan 0.000 0.557 267 N N 6.152 124.872 118.700 0.033 0.000 2.558 267 N HA 0.062 4.538 4.740 -0.439 0.000 0.233 267 N C 0.948 176.473 175.510 0.025 0.000 1.038 267 N CA -0.211 52.851 53.050 0.019 0.000 0.934 267 N CB 0.672 39.166 38.487 0.013 0.000 1.175 267 N HN 0.380 nan 8.380 nan 0.000 0.512 268 E N 3.205 123.417 120.200 0.020 0.000 2.209 268 E HA -0.169 3.918 4.350 -0.439 0.000 0.196 268 E C 1.272 177.881 176.600 0.015 0.000 0.993 268 E CA 0.706 57.118 56.400 0.021 0.000 0.819 268 E CB 0.206 29.917 29.700 0.017 0.000 0.745 268 E HN 0.655 nan 8.360 nan 0.000 0.477 269 L N 0.480 121.709 121.223 0.010 0.000 2.362 269 L HA -0.095 3.982 4.340 -0.439 0.000 0.219 269 L C 2.230 179.102 176.870 0.004 0.000 1.134 269 L CA 0.668 55.511 54.840 0.005 0.000 0.807 269 L CB -0.320 41.739 42.059 0.001 0.000 0.927 269 L HN 0.136 nan 8.230 nan 0.000 0.447 270 L N -1.483 119.746 121.223 0.010 0.000 2.567 270 L HA 0.066 4.143 4.340 -0.439 0.000 0.225 270 L C 1.311 178.187 176.870 0.010 0.000 1.119 270 L CA -0.180 54.665 54.840 0.008 0.000 0.871 270 L CB -0.273 41.795 42.059 0.015 0.000 1.036 270 L HN 0.149 nan 8.230 nan 0.000 0.459 271 R N 0.440 120.949 120.500 0.016 0.000 2.652 271 R HA 0.221 4.297 4.340 -0.439 0.000 0.272 271 R C 0.173 176.480 176.300 0.011 0.000 1.162 271 R CA -0.298 55.814 56.100 0.020 0.000 1.199 271 R CB -0.171 30.146 30.300 0.029 0.000 1.166 271 R HN -0.119 nan 8.270 nan 0.000 0.597 272 T N 0.790 115.353 114.554 0.014 0.000 2.902 272 T HA 0.180 4.266 4.350 -0.439 0.000 0.301 272 T C 0.608 175.309 174.700 0.001 0.000 1.012 272 T CA 0.154 62.256 62.100 0.003 0.000 1.151 272 T CB -0.076 68.795 68.868 0.005 0.000 0.946 272 T HN 0.467 nan 8.240 nan 0.000 0.542 273 I N 1.279 121.844 120.570 -0.007 0.000 2.308 273 I HA 0.586 4.492 4.170 -0.439 0.000 0.293 273 I C 0.707 176.821 176.117 -0.006 0.000 1.078 273 I CA -1.086 60.210 61.300 -0.006 0.000 1.292 273 I CB -1.314 36.679 38.000 -0.011 0.000 1.423 273 I HN 1.008 nan 8.210 nan 0.000 0.493 274 D N 0.000 120.400 120.400 -0.001 0.000 6.856 274 D HA 0.000 4.377 4.640 -0.439 0.000 0.175 274 D CA 0.000 54.000 54.000 0.001 0.000 0.868 274 D CB 0.000 40.804 40.800 0.006 0.000 0.688 274 D HN 0.000 nan 8.370 nan 0.000 0.683