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 3i02_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LAVSAGEKVT MScKSSRTRK NYLAWYQQKP GQSPKLLIFW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcKQ SYNLRTFGRG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.318 176.300 0.030 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.812 40.800 0.019 0.000 0.688 2 I N 1.165 121.757 120.570 0.036 0.000 2.618 2 I HA 0.147 4.318 4.170 0.001 0.000 0.284 2 I C 0.450 176.588 176.117 0.034 0.000 1.146 2 I CA -0.238 61.087 61.300 0.042 0.000 1.425 2 I CB 1.236 39.269 38.000 0.056 0.000 1.383 2 I HN -0.146 nan 8.210 nan 0.000 0.562 3 V N 7.706 127.643 119.914 0.038 0.000 2.407 3 V HA 0.321 4.442 4.120 0.001 0.000 0.278 3 V C 0.283 176.406 176.094 0.049 0.000 1.037 3 V CA -0.502 61.823 62.300 0.041 0.000 0.900 3 V CB 1.249 33.096 31.823 0.040 0.000 0.983 3 V HN 0.545 nan 8.190 nan 0.000 0.459 4 M N 4.809 124.440 119.600 0.053 0.000 2.167 4 M HA 0.447 4.928 4.480 0.001 0.000 0.333 4 M C -0.201 176.144 176.300 0.076 0.000 1.030 4 M CA -0.319 55.016 55.300 0.059 0.000 0.963 4 M CB 1.381 34.004 32.600 0.038 0.000 1.589 4 M HN 0.680 nan 8.290 nan 0.000 0.431 5 T N 1.422 116.025 114.554 0.082 0.000 2.829 5 T HA 0.685 5.036 4.350 0.001 0.000 0.280 5 T C -0.247 174.517 174.700 0.108 0.000 0.999 5 T CA -0.902 61.251 62.100 0.088 0.000 0.983 5 T CB 2.127 71.040 68.868 0.075 0.000 0.968 5 T HN 0.575 nan 8.240 nan 0.000 0.446 6 Q N 1.150 121.018 119.800 0.114 0.000 2.345 6 Q HA 0.739 5.079 4.340 0.001 0.000 0.268 6 Q C -0.863 175.210 176.000 0.121 0.000 1.054 6 Q CA -0.921 54.969 55.803 0.145 0.000 0.835 6 Q CB 2.363 31.198 28.738 0.162 0.000 1.339 6 Q HN 0.718 nan 8.270 nan 0.000 0.447 7 S N 1.439 117.219 115.700 0.133 0.000 2.541 7 S HA 0.603 5.074 4.470 0.001 0.000 0.271 7 S C -2.674 171.982 174.600 0.093 0.000 1.133 7 S CA -1.329 56.928 58.200 0.096 0.000 0.876 7 S CB 1.532 64.779 63.200 0.078 0.000 1.105 7 S HN 0.364 nan 8.310 nan 0.000 0.470 8 P HA 0.190 nan 4.420 nan 0.000 0.275 8 P C 0.632 177.967 177.300 0.059 0.000 1.266 8 P CA -0.216 62.916 63.100 0.054 0.000 0.793 8 P CB 0.676 32.400 31.700 0.039 0.000 1.074 9 S N 0.103 115.832 115.700 0.048 0.000 2.356 9 S HA -0.049 4.422 4.470 0.001 0.000 0.223 9 S C 0.900 175.524 174.600 0.041 0.000 1.032 9 S CA 1.516 59.742 58.200 0.043 0.000 1.005 9 S CB -0.531 62.691 63.200 0.035 0.000 0.867 9 S HN 0.772 nan 8.310 nan 0.000 0.449 10 S N -0.126 115.599 115.700 0.041 0.000 2.607 10 S HA 0.729 5.200 4.470 0.001 0.000 0.273 10 S C -1.012 173.614 174.600 0.044 0.000 1.148 10 S CA -0.805 57.422 58.200 0.046 0.000 0.833 10 S CB 1.675 64.901 63.200 0.042 0.000 1.130 10 S HN 0.871 nan 8.310 nan 0.000 0.470 11 L N -1.858 119.394 121.223 0.049 0.000 2.582 11 L HA 1.011 5.352 4.340 0.001 0.000 0.257 11 L C -1.219 175.682 176.870 0.051 0.000 0.974 11 L CA -1.300 53.565 54.840 0.041 0.000 0.851 11 L CB 1.407 43.482 42.059 0.026 0.000 1.424 11 L HN 1.052 nan 8.230 nan 0.000 0.412 12 A N 2.030 124.880 122.820 0.050 0.000 2.318 12 A HA 0.886 5.207 4.320 0.001 0.000 0.317 12 A C -0.966 176.642 177.584 0.040 0.000 1.159 12 A CA -0.621 51.453 52.037 0.063 0.000 0.799 12 A CB 1.746 20.802 19.000 0.093 0.000 1.194 12 A HN 0.604 nan 8.150 nan 0.000 0.479 13 V N 1.743 121.673 119.914 0.027 0.000 2.841 13 V HA 0.434 4.555 4.120 0.001 0.000 0.310 13 V C 0.212 176.300 176.094 -0.011 0.000 1.090 13 V CA -0.581 61.721 62.300 0.002 0.000 0.930 13 V CB 2.496 34.308 31.823 -0.017 0.000 1.014 13 V HN 0.966 nan 8.190 nan 0.000 0.425 14 S N 2.656 118.344 115.700 -0.020 0.000 2.580 14 S HA 0.584 5.055 4.470 0.001 0.000 0.274 14 S C 0.470 175.042 174.600 -0.047 0.000 1.329 14 S CA -0.069 58.108 58.200 -0.038 0.000 1.036 14 S CB 1.345 64.525 63.200 -0.033 0.000 0.919 14 S HN 1.170 nan 8.310 nan 0.000 0.515 15 A N 1.525 124.311 122.820 -0.057 0.000 2.587 15 A HA 0.451 4.772 4.320 0.001 0.000 0.235 15 A C 1.563 179.114 177.584 -0.054 0.000 1.044 15 A CA 0.495 52.498 52.037 -0.057 0.000 0.754 15 A CB -1.074 17.891 19.000 -0.058 0.000 0.968 15 A HN 1.747 nan 8.150 nan 0.000 0.509 16 G N 1.642 110.405 108.800 -0.062 0.000 2.308 16 G HA2 -0.206 3.755 3.960 0.001 0.000 0.221 16 G HA3 -0.206 3.755 3.960 0.001 0.000 0.221 16 G C 0.206 175.066 174.900 -0.066 0.000 1.032 16 G CA 0.399 45.462 45.100 -0.062 0.000 0.623 16 G HN 0.888 nan 8.290 nan 0.000 0.506 17 E N 1.145 121.309 120.200 -0.061 0.000 2.392 17 E HA 0.445 4.796 4.350 0.001 0.000 0.259 17 E C 0.422 176.974 176.600 -0.080 0.000 1.108 17 E CA -0.235 56.129 56.400 -0.060 0.000 0.916 17 E CB 0.772 30.444 29.700 -0.046 0.000 0.989 17 E HN 0.335 nan 8.360 nan 0.000 0.432 18 K N 1.552 121.904 120.400 -0.080 0.000 2.174 18 K HA 0.279 4.600 4.320 0.001 0.000 0.275 18 K C -1.169 175.372 176.600 -0.098 0.000 1.015 18 K CA -0.358 55.868 56.287 -0.101 0.000 0.933 18 K CB 0.874 33.319 32.500 -0.091 0.000 1.025 18 K HN 0.209 nan 8.250 nan 0.000 0.463 19 V N 2.737 122.574 119.914 -0.128 0.000 2.680 19 V HA 0.399 4.520 4.120 0.001 0.000 0.309 19 V C -0.715 175.290 176.094 -0.149 0.000 1.052 19 V CA -0.610 61.615 62.300 -0.126 0.000 0.908 19 V CB 2.258 33.998 31.823 -0.140 0.000 1.001 19 V HN 0.926 nan 8.190 nan 0.000 0.431 20 T N 6.146 120.628 114.554 -0.120 0.000 2.921 20 T HA 0.663 5.014 4.350 0.001 0.000 0.297 20 T C -0.547 174.097 174.700 -0.093 0.000 1.013 20 T CA -0.498 61.527 62.100 -0.125 0.000 0.990 20 T CB 1.378 70.194 68.868 -0.087 0.000 1.023 20 T HN 0.739 nan 8.240 nan 0.000 0.447 21 M N 0.309 119.842 119.600 -0.113 0.000 2.691 21 M HA 0.869 5.350 4.480 0.001 0.000 0.293 21 M C -1.131 175.217 176.300 0.079 0.000 1.259 21 M CA -0.863 54.428 55.300 -0.015 0.000 0.827 21 M CB 2.286 34.883 32.600 -0.004 0.000 1.753 21 M HN 0.335 nan 8.290 nan 0.000 0.465 22 S N 0.435 116.254 115.700 0.198 0.000 2.536 22 S HA 0.687 5.158 4.470 0.001 0.000 0.298 22 S C -1.522 173.318 174.600 0.400 0.000 1.083 22 S CA -0.683 57.681 58.200 0.273 0.000 0.995 22 S CB 1.852 65.149 63.200 0.161 0.000 1.058 22 S HN 0.783 nan 8.310 nan 0.000 0.488 23 c N 3.387 122.257 118.600 0.451 0.000 2.396 23 c HA 0.679 5.249 4.570 0.001 0.000 0.321 23 c C -0.891 173.377 174.090 0.296 0.000 1.233 23 c CA -0.620 55.902 56.329 0.322 0.000 1.440 23 c CB -0.170 42.440 42.510 0.168 0.000 2.110 23 c HN 0.943 nan 8.230 nan 0.000 0.473 24 K N 3.113 123.629 120.400 0.194 0.000 2.270 24 K HA 0.615 4.936 4.320 0.001 0.000 0.255 24 K C -0.770 175.916 176.600 0.143 0.000 0.936 24 K CA -0.108 56.272 56.287 0.155 0.000 0.809 24 K CB 2.021 34.578 32.500 0.094 0.000 1.131 24 K HN 0.614 nan 8.250 nan 0.000 0.427 25 S N 0.350 116.138 115.700 0.147 0.000 2.472 25 S HA 0.123 4.593 4.470 0.001 0.000 0.303 25 S C 0.757 175.396 174.600 0.067 0.000 1.099 25 S CA -0.699 57.573 58.200 0.120 0.000 1.077 25 S CB 1.068 64.378 63.200 0.184 0.000 1.031 25 S HN 0.667 nan 8.310 nan 0.000 0.487 26 S N 4.033 119.764 115.700 0.051 0.000 2.603 26 S HA 0.025 4.496 4.470 0.001 0.000 0.229 26 S C 1.328 175.942 174.600 0.023 0.000 0.972 26 S CA 0.807 59.028 58.200 0.034 0.000 0.935 26 S CB -0.502 62.719 63.200 0.034 0.000 0.769 26 S HN 0.906 nan 8.310 nan 0.000 0.536 27 R N -0.020 120.516 120.500 0.060 0.000 1.706 27 R HA -0.306 4.035 4.340 0.001 0.000 0.091 27 R C 1.550 177.867 176.300 0.028 0.000 0.932 27 R CA 2.536 58.659 56.100 0.038 0.000 1.944 27 R CB -2.662 27.658 30.300 0.033 0.000 0.506 27 R HN 0.690 nan 8.270 nan 0.000 0.707 28 T N -1.290 113.293 114.554 0.048 0.000 3.067 28 T HA 0.117 4.468 4.350 0.001 0.000 0.261 28 T C 0.682 175.355 174.700 -0.045 0.000 1.110 28 T CA 0.966 63.069 62.100 0.004 0.000 1.113 28 T CB -0.207 68.689 68.868 0.048 0.000 0.917 28 T HN 0.618 nan 8.240 nan 0.000 0.499 29 R N 0.661 121.163 120.500 0.003 0.000 3.531 29 R HA -0.118 4.223 4.340 0.001 0.000 0.280 29 R C -0.757 175.500 176.300 -0.071 0.000 1.130 29 R CA 0.638 56.727 56.100 -0.018 0.000 0.757 29 R CB -2.240 28.039 30.300 -0.035 0.000 1.218 29 R HN 0.513 nan 8.270 nan 0.000 0.454 30 K N 0.429 120.785 120.400 -0.073 0.000 2.385 30 K HA 0.391 4.712 4.320 0.001 0.000 0.248 30 K C -0.656 175.886 176.600 -0.097 0.000 0.955 30 K CA -1.008 55.134 56.287 -0.241 0.000 0.816 30 K CB 1.690 33.779 32.500 -0.686 0.000 1.250 30 K HN 0.019 nan 8.250 nan 0.000 0.434 31 N N 0.909 119.557 118.700 -0.087 0.000 2.421 31 N HA 0.224 4.965 4.740 0.001 0.000 0.285 31 N C -1.367 174.119 175.510 -0.040 0.000 1.027 31 N CA -0.473 52.638 53.050 0.102 0.000 0.918 31 N CB 0.741 39.413 38.487 0.309 0.000 1.152 31 N HN 0.395 nan 8.380 nan 0.000 0.485 32 Y N 2.479 122.897 120.300 0.196 0.000 2.817 32 Y HA 0.279 4.830 4.550 0.001 0.000 0.339 32 Y C -0.304 175.606 175.900 0.017 0.000 1.281 32 Y CA -0.416 57.814 58.100 0.217 0.000 1.564 32 Y CB 0.262 38.897 38.460 0.292 0.000 1.628 32 Y HN 0.254 nan 8.280 nan 0.000 0.489 33 L N 1.989 123.169 121.223 -0.072 0.000 2.386 33 L HA 0.899 5.240 4.340 0.001 0.000 0.271 33 L C -1.029 175.720 176.870 -0.202 0.000 0.993 33 L CA -0.572 54.071 54.840 -0.330 0.000 0.819 33 L CB 1.702 43.205 42.059 -0.927 0.000 1.294 33 L HN 0.362 nan 8.230 nan 0.000 0.414 34 A N 3.952 126.636 122.820 -0.228 0.000 2.401 34 A HA 0.769 5.090 4.320 0.001 0.000 0.310 34 A C -2.117 175.300 177.584 -0.278 0.000 1.075 34 A CA -0.501 51.440 52.037 -0.161 0.000 0.746 34 A CB 1.102 20.057 19.000 -0.076 0.000 1.277 34 A HN 0.737 nan 8.150 nan 0.000 0.425 35 W N 0.216 121.412 121.300 -0.174 0.000 2.632 35 W HA 0.681 5.341 4.660 0.001 0.000 0.328 35 W C -1.140 175.241 176.519 -0.230 0.000 1.044 35 W CA 0.099 57.426 57.345 -0.029 0.000 1.225 35 W CB 1.565 31.044 29.460 0.030 0.000 1.396 35 W HN 0.611 nan 8.180 nan 0.000 0.499 36 Y N 0.961 121.527 120.300 0.442 0.000 2.499 36 Y HA 0.363 4.914 4.550 0.001 0.000 0.347 36 Y C -0.191 175.840 175.900 0.219 0.000 0.987 36 Y CA -1.427 56.843 58.100 0.283 0.000 1.044 36 Y CB 2.184 40.797 38.460 0.254 0.000 1.245 36 Y HN 0.296 nan 8.280 nan 0.000 0.461 37 Q N 2.621 122.522 119.800 0.169 0.000 2.333 37 Q HA 0.329 4.670 4.340 0.001 0.000 0.268 37 Q C -1.414 174.537 176.000 -0.082 0.000 1.007 37 Q CA -0.789 54.918 55.803 -0.161 0.000 0.810 37 Q CB 1.531 30.126 28.738 -0.237 0.000 1.264 37 Q HN 0.799 nan 8.270 nan 0.000 0.452 38 Q N 4.470 124.198 119.800 -0.119 0.000 2.508 38 Q HA 0.270 4.611 4.340 0.001 0.000 0.247 38 Q C -1.019 174.928 176.000 -0.087 0.000 1.047 38 Q CA -0.416 55.363 55.803 -0.039 0.000 0.783 38 Q CB 0.862 29.649 28.738 0.082 0.000 1.172 38 Q HN 0.508 nan 8.270 nan 0.000 0.515 39 K N 3.131 123.481 120.400 -0.083 0.000 2.336 39 K HA 0.155 4.475 4.320 0.001 0.000 0.262 39 K C -2.204 174.379 176.600 -0.028 0.000 0.992 39 K CA -1.302 54.950 56.287 -0.058 0.000 0.927 39 K CB 0.026 32.504 32.500 -0.036 0.000 0.956 39 K HN 0.455 nan 8.250 nan 0.000 0.495 40 P HA -0.103 nan 4.420 nan 0.000 0.264 40 P C 0.409 177.709 177.300 -0.000 0.000 1.183 40 P CA 0.655 63.755 63.100 0.001 0.000 0.763 40 P CB 0.290 31.993 31.700 0.006 0.000 0.807 41 G N 1.694 110.497 108.800 0.005 0.000 2.225 41 G HA2 -0.254 3.707 3.960 0.001 0.000 0.267 41 G HA3 -0.254 3.707 3.960 0.001 0.000 0.267 41 G C -0.025 174.870 174.900 -0.008 0.000 1.024 41 G CA 0.106 45.207 45.100 0.001 0.000 0.784 41 G HN 0.659 nan 8.290 nan 0.000 0.507 42 Q N -0.838 118.955 119.800 -0.013 0.000 2.484 42 Q HA 0.608 4.949 4.340 0.001 0.000 0.285 42 Q C -0.256 175.728 176.000 -0.027 0.000 1.097 42 Q CA -0.709 55.083 55.803 -0.019 0.000 0.802 42 Q CB 1.832 30.559 28.738 -0.018 0.000 1.444 42 Q HN 0.230 nan 8.270 nan 0.000 0.429 43 S N 1.794 117.476 115.700 -0.031 0.000 2.603 43 S HA 0.348 4.819 4.470 0.001 0.000 0.268 43 S C -2.290 172.289 174.600 -0.035 0.000 1.317 43 S CA -0.918 57.256 58.200 -0.045 0.000 1.012 43 S CB 0.278 63.454 63.200 -0.041 0.000 0.926 43 S HN 0.333 nan 8.310 nan 0.000 0.539 44 P HA 0.215 nan 4.420 nan 0.000 0.269 44 P C -0.711 176.630 177.300 0.069 0.000 1.215 44 P CA -0.101 62.995 63.100 -0.006 0.000 0.780 44 P CB 0.408 32.043 31.700 -0.109 0.000 0.898 45 K N 1.380 121.856 120.400 0.127 0.000 2.378 45 K HA 0.409 4.729 4.320 0.001 0.000 0.252 45 K C -0.801 175.908 176.600 0.182 0.000 0.931 45 K CA -1.123 55.236 56.287 0.120 0.000 0.794 45 K CB 1.779 34.293 32.500 0.023 0.000 1.181 45 K HN 0.265 nan 8.250 nan 0.000 0.425 46 L N 3.849 125.151 121.223 0.131 0.000 2.416 46 L HA 0.123 4.464 4.340 0.001 0.000 0.272 46 L C 0.060 176.865 176.870 -0.108 0.000 1.161 46 L CA 0.656 55.435 54.840 -0.102 0.000 0.845 46 L CB 0.265 42.277 42.059 -0.079 0.000 1.119 46 L HN 0.768 nan 8.230 nan 0.000 0.464 47 L N 4.693 125.823 121.223 -0.155 0.000 2.588 47 L HA 0.353 4.694 4.340 0.001 0.000 0.194 47 L C -0.201 176.636 176.870 -0.056 0.000 1.070 47 L CA -0.055 54.716 54.840 -0.114 0.000 0.852 47 L CB 0.214 42.195 42.059 -0.131 0.000 1.199 47 L HN 0.434 nan 8.230 nan 0.000 0.486 48 I N 0.156 120.716 120.570 -0.017 0.000 2.619 48 I HA 0.334 4.505 4.170 0.001 0.000 0.292 48 I C -1.023 175.103 176.117 0.015 0.000 1.100 48 I CA -0.479 60.817 61.300 -0.007 0.000 1.043 48 I CB 1.882 39.953 38.000 0.118 0.000 1.239 48 I HN -0.052 nan 8.210 nan 0.000 0.420 49 F N 1.989 121.858 119.950 -0.136 0.000 2.631 49 F HA 0.724 5.252 4.527 0.001 0.000 0.328 49 F C -0.558 175.199 175.800 -0.073 0.000 1.067 49 F CA -1.039 56.835 58.000 -0.210 0.000 0.969 49 F CB 0.796 39.544 39.000 -0.420 0.000 1.332 49 F HN 0.509 nan 8.300 nan 0.000 0.490 50 W N 1.376 122.683 121.300 0.011 0.000 5.121 50 W HA -0.199 4.462 4.660 0.001 0.000 0.372 50 W C 1.078 177.514 176.519 -0.137 0.000 1.394 50 W CA 1.774 59.023 57.345 -0.160 0.000 0.885 50 W CB -1.976 27.376 29.460 -0.179 0.000 2.520 50 W HN 1.605 nan 8.180 nan 0.000 1.455 51 A N -2.430 120.441 122.820 0.085 0.000 2.617 51 A HA -0.409 3.912 4.320 0.001 0.000 0.236 51 A C 1.650 179.344 177.584 0.183 0.000 0.551 51 A CA 3.910 56.021 52.037 0.122 0.000 1.144 51 A CB -1.965 17.169 19.000 0.225 0.000 1.384 51 A HN 1.419 nan 8.150 nan 0.000 0.694 52 S N -2.565 113.189 115.700 0.090 0.000 2.817 52 S HA 0.380 4.850 4.470 0.001 0.000 0.262 52 S C 0.297 174.857 174.600 -0.067 0.000 1.051 52 S CA 0.897 59.120 58.200 0.038 0.000 1.185 52 S CB 0.072 63.307 63.200 0.059 0.000 1.152 52 S HN 0.942 nan 8.310 nan 0.000 0.653 53 T N 3.679 118.112 114.554 -0.201 0.000 2.752 53 T HA 0.284 4.635 4.350 0.001 0.000 0.295 53 T C -0.084 174.328 174.700 -0.481 0.000 0.923 53 T CA -0.179 61.674 62.100 -0.412 0.000 1.112 53 T CB 0.553 68.957 68.868 -0.773 0.000 0.884 53 T HN 0.302 nan 8.240 nan 0.000 0.525 54 R N 2.853 123.211 120.500 -0.236 0.000 2.316 54 R HA 0.116 4.457 4.340 0.001 0.000 0.314 54 R C 0.468 176.713 176.300 -0.092 0.000 1.069 54 R CA -0.534 55.490 56.100 -0.127 0.000 0.959 54 R CB 0.418 30.696 30.300 -0.038 0.000 0.987 54 R HN 0.624 nan 8.270 nan 0.000 0.446 55 E N 2.964 123.153 120.200 -0.019 0.000 2.415 55 E HA -0.056 4.295 4.350 0.001 0.000 0.262 55 E C -0.704 175.930 176.600 0.057 0.000 1.038 55 E CA 0.131 56.596 56.400 0.108 0.000 0.921 55 E CB 0.909 30.672 29.700 0.105 0.000 0.950 55 E HN 0.490 nan 8.360 nan 0.000 0.438 56 S N 2.726 118.468 115.700 0.070 0.000 2.558 56 S HA 0.297 4.768 4.470 0.001 0.000 0.293 56 S C 1.191 175.808 174.600 0.028 0.000 1.292 56 S CA 1.008 59.234 58.200 0.042 0.000 1.063 56 S CB -0.535 62.688 63.200 0.037 0.000 0.831 56 S HN 1.194 nan 8.310 nan 0.000 0.499 57 G N 2.835 111.652 108.800 0.028 0.000 2.267 57 G HA2 -0.251 3.710 3.960 0.001 0.000 0.257 57 G HA3 -0.251 3.710 3.960 0.001 0.000 0.257 57 G C 0.202 175.123 174.900 0.034 0.000 0.998 57 G CA 0.120 45.236 45.100 0.027 0.000 0.620 57 G HN 1.098 nan 8.290 nan 0.000 0.529 58 V N 3.407 123.339 119.914 0.030 0.000 2.479 58 V HA 0.331 4.452 4.120 0.001 0.000 0.281 58 V C -1.106 175.058 176.094 0.117 0.000 1.031 58 V CA -0.846 61.476 62.300 0.038 0.000 1.038 58 V CB 0.885 32.700 31.823 -0.013 0.000 0.981 58 V HN 0.197 nan 8.190 nan 0.000 0.478 59 P HA 0.008 nan 4.420 nan 0.000 0.264 59 P C -0.076 177.356 177.300 0.221 0.000 1.179 59 P CA 0.050 63.279 63.100 0.214 0.000 0.763 59 P CB 0.337 32.215 31.700 0.298 0.000 0.806 60 D N 1.318 121.774 120.400 0.093 0.000 2.325 60 D HA -0.037 4.604 4.640 0.001 0.000 0.234 60 D C 1.220 177.512 176.300 -0.014 0.000 1.122 60 D CA 0.050 54.081 54.000 0.053 0.000 0.850 60 D CB -0.492 40.320 40.800 0.021 0.000 0.921 60 D HN 0.429 nan 8.370 nan 0.000 0.513 61 R N -0.099 120.349 120.500 -0.086 0.000 2.240 61 R HA 0.088 4.429 4.340 0.001 0.000 0.203 61 R C -0.221 175.853 176.300 -0.376 0.000 1.011 61 R CA 0.049 55.994 56.100 -0.259 0.000 1.007 61 R CB -0.391 29.687 30.300 -0.370 0.000 0.911 61 R HN 0.039 nan 8.270 nan 0.000 0.468 62 F N 2.340 122.246 119.950 -0.075 0.000 2.410 62 F HA 0.303 4.831 4.527 0.001 0.000 0.348 62 F C 0.295 176.024 175.800 -0.119 0.000 1.106 62 F CA -0.303 57.629 58.000 -0.112 0.000 1.163 62 F CB 1.718 40.670 39.000 -0.080 0.000 1.129 62 F HN -0.039 nan 8.300 nan 0.000 0.516 63 T N -0.057 114.494 114.554 -0.006 0.000 2.952 63 T HA 0.716 5.067 4.350 0.001 0.000 0.305 63 T C -0.395 174.236 174.700 -0.115 0.000 1.064 63 T CA -1.025 61.046 62.100 -0.049 0.000 1.008 63 T CB 1.526 70.360 68.868 -0.058 0.000 1.078 63 T HN 0.832 nan 8.240 nan 0.000 0.459 64 G N 1.024 109.783 108.800 -0.069 0.000 2.379 64 G HA2 0.657 4.618 3.960 0.001 0.000 0.327 64 G HA3 0.657 4.618 3.960 0.001 0.000 0.327 64 G C -0.493 174.448 174.900 0.069 0.000 1.145 64 G CA -0.668 44.413 45.100 -0.032 0.000 0.905 64 G HN 1.232 nan 8.290 nan 0.000 0.466 65 S N 0.100 115.881 115.700 0.136 0.000 2.651 65 S HA 0.972 5.442 4.470 0.001 0.000 0.279 65 S C -0.111 174.648 174.600 0.265 0.000 1.148 65 S CA -0.053 58.237 58.200 0.150 0.000 0.837 65 S CB 1.959 65.196 63.200 0.061 0.000 1.138 65 S HN 2.487 nan 8.310 nan 0.000 0.478 66 G N -0.132 108.772 108.800 0.173 0.000 2.357 66 G HA2 0.418 4.379 3.960 0.001 0.000 0.643 66 G HA3 0.418 4.379 3.960 0.001 0.000 0.643 66 G C -0.856 174.023 174.900 -0.034 0.000 1.358 66 G CA -0.137 44.976 45.100 0.021 0.000 0.986 66 G HN 1.590 nan 8.290 nan 0.000 0.620 67 S N -1.307 114.157 115.700 -0.393 0.000 2.547 67 S HA 0.804 5.275 4.470 0.001 0.000 0.270 67 S C 1.118 175.481 174.600 -0.395 0.000 1.150 67 S CA 1.322 59.396 58.200 -0.210 0.000 0.850 67 S CB 1.064 64.221 63.200 -0.073 0.000 1.118 67 S HN 2.897 nan 8.310 nan 0.000 0.461 68 G N 2.489 111.222 108.800 -0.112 0.000 3.581 68 G HA2 -0.381 3.580 3.960 0.001 0.000 0.336 68 G HA3 -0.381 3.580 3.960 0.001 0.000 0.336 68 G C 0.974 175.816 174.900 -0.096 0.000 1.259 68 G CA 1.980 47.027 45.100 -0.088 0.000 1.001 68 G HN 1.901 nan 8.290 nan 0.000 0.662 69 T N -2.616 111.796 114.554 -0.238 0.000 3.004 69 T HA 0.475 4.825 4.350 0.001 0.000 0.266 69 T C 0.019 174.573 174.700 -0.242 0.000 0.986 69 T CA 1.038 63.069 62.100 -0.115 0.000 0.902 69 T CB 0.833 69.674 68.868 -0.046 0.000 1.118 69 T HN 0.378 nan 8.240 nan 0.000 0.522 70 D N 0.847 120.909 120.400 -0.563 0.000 2.381 70 D HA 0.660 5.300 4.640 0.001 0.000 0.235 70 D C -1.229 174.670 176.300 -0.669 0.000 1.068 70 D CA -0.270 53.488 54.000 -0.403 0.000 0.832 70 D CB 1.000 41.669 40.800 -0.218 0.000 1.101 70 D HN 0.250 nan 8.370 nan 0.000 0.515 71 F N 0.376 120.410 119.950 0.141 0.000 2.620 71 F HA 0.696 5.224 4.527 0.001 0.000 0.320 71 F C 0.368 176.352 175.800 0.308 0.000 1.069 71 F CA -0.716 57.425 58.000 0.235 0.000 0.953 71 F CB 2.508 41.678 39.000 0.284 0.000 1.322 71 F HN -0.051 nan 8.300 nan 0.000 0.479 72 T N 2.084 116.950 114.554 0.520 0.000 3.041 72 T HA 0.487 4.838 4.350 0.001 0.000 0.321 72 T C -2.025 172.608 174.700 -0.113 0.000 1.184 72 T CA -0.463 61.760 62.100 0.206 0.000 1.050 72 T CB 1.832 70.746 68.868 0.076 0.000 1.159 72 T HN 0.468 nan 8.240 nan 0.000 0.469 73 L N 3.098 123.976 121.223 -0.575 0.000 2.333 73 L HA 0.787 5.128 4.340 0.001 0.000 0.280 73 L C -0.551 176.045 176.870 -0.458 0.000 1.004 73 L CA 0.152 54.478 54.840 -0.856 0.000 0.820 73 L CB 1.796 42.868 42.059 -1.644 0.000 1.247 73 L HN 0.630 nan 8.230 nan 0.000 0.416 74 T N 6.436 120.803 114.554 -0.312 0.000 2.792 74 T HA 0.567 4.918 4.350 0.001 0.000 0.280 74 T C -0.097 174.459 174.700 -0.241 0.000 0.990 74 T CA -0.079 61.882 62.100 -0.231 0.000 0.960 74 T CB 0.874 69.646 68.868 -0.160 0.000 0.939 74 T HN 0.432 nan 8.240 nan 0.000 0.439 75 I N 3.600 124.002 120.570 -0.279 0.000 2.442 75 I HA 0.202 4.373 4.170 0.001 0.000 0.279 75 I C 0.899 176.834 176.117 -0.303 0.000 1.081 75 I CA -0.712 60.354 61.300 -0.390 0.000 1.197 75 I CB 0.546 38.280 38.000 -0.444 0.000 1.394 75 I HN 0.649 nan 8.210 nan 0.000 0.488 76 S N 3.496 119.041 115.700 -0.259 0.000 2.563 76 S HA 0.044 4.515 4.470 0.001 0.000 0.284 76 S C 0.618 175.095 174.600 -0.206 0.000 1.331 76 S CA -0.372 57.713 58.200 -0.191 0.000 1.047 76 S CB 1.082 64.190 63.200 -0.152 0.000 0.859 76 S HN 0.785 nan 8.310 nan 0.000 0.514 77 S N 1.276 116.886 115.700 -0.150 0.000 3.407 77 S HA -0.137 4.334 4.470 0.001 0.000 0.394 77 S C -0.064 174.439 174.600 -0.162 0.000 0.801 77 S CA 0.120 58.240 58.200 -0.133 0.000 1.347 77 S CB -1.400 61.732 63.200 -0.114 0.000 1.257 77 S HN 1.026 nan 8.310 nan 0.000 0.618 78 V N 6.355 126.187 119.914 -0.137 0.000 2.614 78 V HA 0.247 4.367 4.120 0.001 0.000 0.291 78 V C 0.927 176.970 176.094 -0.086 0.000 1.049 78 V CA 0.187 62.411 62.300 -0.126 0.000 1.038 78 V CB 1.488 33.257 31.823 -0.089 0.000 0.980 78 V HN 0.826 nan 8.190 nan 0.000 0.481 79 Q N 2.444 122.205 119.800 -0.065 0.000 2.215 79 Q HA 0.550 4.890 4.340 0.001 0.000 0.256 79 Q C 1.152 177.148 176.000 -0.007 0.000 0.972 79 Q CA -0.205 55.579 55.803 -0.032 0.000 0.889 79 Q CB 1.733 30.462 28.738 -0.016 0.000 1.281 79 Q HN 0.811 nan 8.270 nan 0.000 0.456 80 A N 1.455 124.265 122.820 -0.017 0.000 1.940 80 A HA -0.219 4.101 4.320 0.001 0.000 0.219 80 A C 1.465 179.055 177.584 0.009 0.000 1.176 80 A CA 1.527 53.552 52.037 -0.020 0.000 0.631 80 A CB -0.303 18.672 19.000 -0.043 0.000 0.814 80 A HN 0.759 nan 8.150 nan 0.000 0.446 81 E N 0.746 120.962 120.200 0.027 0.000 2.333 81 E HA -0.168 4.183 4.350 0.001 0.000 0.198 81 E C 0.555 177.219 176.600 0.106 0.000 1.007 81 E CA 1.083 57.514 56.400 0.052 0.000 0.845 81 E CB -0.456 29.280 29.700 0.060 0.000 0.766 81 E HN 0.609 nan 8.360 nan 0.000 0.507 82 D N 0.628 121.113 120.400 0.141 0.000 2.355 82 D HA -0.017 4.624 4.640 0.001 0.000 0.218 82 D C 0.790 177.241 176.300 0.252 0.000 1.004 82 D CA -0.091 54.072 54.000 0.270 0.000 0.880 82 D CB -0.221 40.731 40.800 0.253 0.000 0.911 82 D HN 0.112 nan 8.370 nan 0.000 0.528 83 L N 1.008 122.308 121.223 0.128 0.000 2.700 83 L HA 0.213 4.553 4.340 0.001 0.000 0.276 83 L C -0.127 176.775 176.870 0.054 0.000 1.200 83 L CA 0.351 55.245 54.840 0.090 0.000 0.951 83 L CB -0.345 41.727 42.059 0.022 0.000 1.226 83 L HN 0.055 nan 8.230 nan 0.000 0.489 84 A N 3.546 126.396 122.820 0.051 0.000 2.452 84 A HA 0.588 4.909 4.320 0.001 0.000 0.294 84 A C -1.450 176.060 177.584 -0.122 0.000 1.010 84 A CA -0.435 51.533 52.037 -0.116 0.000 0.613 84 A CB 0.437 19.227 19.000 -0.350 0.000 1.363 84 A HN 0.413 nan 8.150 nan 0.000 0.463 85 V N 0.970 120.768 119.914 -0.194 0.000 2.407 85 V HA 0.462 4.583 4.120 0.001 0.000 0.278 85 V C -1.083 174.802 176.094 -0.348 0.000 1.037 85 V CA -0.053 62.124 62.300 -0.204 0.000 0.900 85 V CB 0.637 32.323 31.823 -0.228 0.000 0.983 85 V HN 0.651 nan 8.190 nan 0.000 0.459 86 Y N 4.195 124.429 120.300 -0.110 0.000 2.331 86 Y HA 0.582 5.133 4.550 0.001 0.000 0.338 86 Y C -0.364 175.554 175.900 0.030 0.000 0.992 86 Y CA -0.451 57.700 58.100 0.085 0.000 1.121 86 Y CB 1.235 39.814 38.460 0.198 0.000 1.184 86 Y HN 0.532 nan 8.280 nan 0.000 0.469 87 Y N 2.159 122.715 120.300 0.427 0.000 2.377 87 Y HA 0.507 5.058 4.550 0.001 0.000 0.339 87 Y C 0.345 176.421 175.900 0.294 0.000 1.011 87 Y CA -1.303 56.994 58.100 0.328 0.000 1.093 87 Y CB 1.184 39.771 38.460 0.213 0.000 1.201 87 Y HN 0.723 nan 8.280 nan 0.000 0.455 88 c N 2.044 120.686 118.600 0.071 0.000 2.335 88 c HA 0.864 5.435 4.570 0.001 0.000 0.363 88 c C -0.605 173.437 174.090 -0.080 0.000 1.198 88 c CA -1.020 55.022 56.329 -0.479 0.000 2.279 88 c CB 1.202 42.996 42.510 -1.194 0.000 2.334 88 c HN 0.940 nan 8.230 nan 0.000 0.559 89 K N 1.740 122.013 120.400 -0.212 0.000 2.571 89 K HA 0.321 4.642 4.320 0.001 0.000 0.252 89 K C -1.224 175.240 176.600 -0.226 0.000 0.956 89 K CA -0.003 56.145 56.287 -0.232 0.000 0.822 89 K CB 1.748 34.029 32.500 -0.366 0.000 1.286 89 K HN 1.001 nan 8.250 nan 0.000 0.439 90 Q N 1.370 121.058 119.800 -0.186 0.000 2.293 90 Q HA 0.295 4.635 4.340 0.001 0.000 0.251 90 Q C -0.082 175.890 176.000 -0.046 0.000 0.930 90 Q CA -0.032 55.721 55.803 -0.083 0.000 0.893 90 Q CB 1.579 30.306 28.738 -0.018 0.000 1.215 90 Q HN 0.489 nan 8.270 nan 0.000 0.425 91 S N 1.115 116.859 115.700 0.074 0.000 2.846 91 S HA 0.078 4.549 4.470 0.001 0.000 0.249 91 S C 0.457 175.121 174.600 0.107 0.000 1.028 91 S CA -0.489 57.756 58.200 0.075 0.000 1.043 91 S CB -0.359 62.911 63.200 0.118 0.000 0.990 91 S HN 0.670 nan 8.310 nan 0.000 0.564 92 Y N 3.037 123.349 120.300 0.020 0.000 2.242 92 Y HA 0.213 4.763 4.550 0.001 0.000 0.291 92 Y C 0.719 176.561 175.900 -0.095 0.000 1.137 92 Y CA 1.162 59.230 58.100 -0.054 0.000 1.181 92 Y CB 0.079 38.557 38.460 0.031 0.000 0.989 92 Y HN 0.507 nan 8.280 nan 0.000 0.527 93 N N 0.693 119.397 118.700 0.006 0.000 2.581 93 N HA 0.252 4.993 4.740 0.001 0.000 0.279 93 N C -0.867 174.616 175.510 -0.044 0.000 1.124 93 N CA -0.039 52.970 53.050 -0.068 0.000 0.833 93 N CB 0.617 39.104 38.487 0.001 0.000 1.338 93 N HN 0.310 nan 8.380 nan 0.000 0.533 94 L N 0.346 121.526 121.223 -0.071 0.000 7.010 94 L HA -0.362 3.979 4.340 0.001 0.000 0.053 94 L C -0.507 176.320 176.870 -0.073 0.000 1.604 94 L CA 1.038 55.840 54.840 -0.064 0.000 1.640 94 L CB -0.834 41.195 42.059 -0.051 0.000 2.749 94 L HN 0.617 nan 8.230 nan 0.000 1.088 95 R N -1.090 119.351 120.500 -0.098 0.000 2.725 95 R HA 0.738 5.079 4.340 0.001 0.000 0.277 95 R C -1.433 174.747 176.300 -0.201 0.000 0.987 95 R CA -0.386 55.607 56.100 -0.178 0.000 0.901 95 R CB 2.218 32.369 30.300 -0.248 0.000 1.207 95 R HN 0.513 nan 8.270 nan 0.000 0.463 96 T N 1.822 116.212 114.554 -0.273 0.000 3.237 96 T HA 0.452 4.803 4.350 0.001 0.000 0.319 96 T C -1.079 173.470 174.700 -0.252 0.000 1.037 96 T CA -0.645 61.341 62.100 -0.189 0.000 1.048 96 T CB 0.592 69.423 68.868 -0.061 0.000 1.081 96 T HN 0.176 nan 8.240 nan 0.000 0.455 97 F N 1.554 121.478 119.950 -0.043 0.000 2.371 97 F HA 0.640 5.168 4.527 0.002 0.000 0.329 97 F C 1.438 177.255 175.800 0.029 0.000 1.107 97 F CA -0.072 57.910 58.000 -0.030 0.000 1.137 97 F CB 0.803 39.741 39.000 -0.103 0.000 1.214 97 F HN 0.733 nan 8.300 nan 0.000 0.536 98 G N 0.990 109.962 108.800 0.287 0.000 2.588 98 G HA2 0.255 4.216 3.960 0.001 0.000 0.278 98 G HA3 0.255 4.216 3.960 0.001 0.000 0.278 98 G C 0.451 175.534 174.900 0.305 0.000 1.307 98 G CA -0.558 44.675 45.100 0.221 0.000 1.016 98 G HN 0.468 nan 8.290 nan 0.000 0.503 99 R N -0.358 120.273 120.500 0.218 0.000 2.388 99 R HA 0.308 4.649 4.340 0.001 0.000 0.247 99 R C 1.065 177.445 176.300 0.134 0.000 0.931 99 R CA -0.168 56.060 56.100 0.214 0.000 1.082 99 R CB -0.538 29.843 30.300 0.133 0.000 1.135 99 R HN 1.207 nan 8.270 nan 0.000 0.525 100 G N -0.016 108.811 108.800 0.045 0.000 2.690 100 G HA2 -0.202 3.758 3.960 0.001 0.000 0.686 100 G HA3 -0.202 3.758 3.960 0.001 0.000 0.686 100 G C -0.843 174.009 174.900 -0.080 0.000 1.277 100 G CA -0.705 44.219 45.100 -0.293 0.000 0.799 100 G HN 0.058 nan 8.290 nan 0.000 0.613 101 T N 1.356 115.890 114.554 -0.034 0.000 2.864 101 T HA 0.493 4.844 4.350 0.001 0.000 0.299 101 T C 0.287 175.035 174.700 0.081 0.000 1.011 101 T CA -0.494 61.646 62.100 0.066 0.000 0.975 101 T CB 1.300 70.255 68.868 0.146 0.000 0.962 101 T HN 0.749 nan 8.240 nan 0.000 0.448 102 K N 3.608 124.037 120.400 0.049 0.000 2.312 102 K HA 0.408 4.729 4.320 0.001 0.000 0.287 102 K C -0.631 176.037 176.600 0.114 0.000 1.062 102 K CA -0.687 55.640 56.287 0.066 0.000 0.934 102 K CB 0.324 32.848 32.500 0.039 0.000 1.027 102 K HN 0.278 nan 8.250 nan 0.000 0.478 103 L N 5.242 126.569 121.223 0.174 0.000 2.262 103 L HA 0.299 4.640 4.340 0.001 0.000 0.288 103 L C -0.928 176.017 176.870 0.124 0.000 1.035 103 L CA 0.156 55.096 54.840 0.166 0.000 0.820 103 L CB 0.824 43.044 42.059 0.268 0.000 1.204 103 L HN 0.725 nan 8.230 nan 0.000 0.424 104 E N 5.132 125.391 120.200 0.098 0.000 2.250 104 E HA 0.482 4.833 4.350 0.001 0.000 0.265 104 E C -0.878 175.768 176.600 0.076 0.000 1.033 104 E CA -0.903 55.556 56.400 0.098 0.000 0.888 104 E CB 1.948 31.726 29.700 0.130 0.000 1.151 104 E HN 0.358 nan 8.360 nan 0.000 0.412 105 I N 2.037 122.642 120.570 0.059 0.000 2.355 105 I HA 0.187 4.358 4.170 0.001 0.000 0.288 105 I C -0.046 176.061 176.117 -0.016 0.000 0.999 105 I CA -0.919 60.381 61.300 0.001 0.000 1.163 105 I CB 1.068 39.035 38.000 -0.055 0.000 1.316 105 I HN 0.298 nan 8.210 nan 0.000 0.454 106 K N 7.813 128.207 120.400 -0.011 0.000 2.349 106 K HA 0.296 4.617 4.320 0.001 0.000 0.289 106 K C 0.061 176.542 176.600 -0.197 0.000 1.064 106 K CA -0.102 56.171 56.287 -0.023 0.000 0.947 106 K CB 0.790 33.314 32.500 0.040 0.000 1.007 106 K HN 0.759 nan 8.250 nan 0.000 0.478 107 R N 1.449 121.646 120.500 -0.506 0.000 3.076 107 R HA 0.748 5.089 4.340 0.001 0.000 0.239 107 R C -0.617 175.489 176.300 -0.323 0.000 1.392 107 R CA -1.013 54.824 56.100 -0.437 0.000 1.044 107 R CB 0.337 30.328 30.300 -0.516 0.000 1.389 107 R HN 0.306 nan 8.270 nan 0.000 0.498 108 A N 0.849 123.569 122.820 -0.166 0.000 2.386 108 A HA 0.228 4.549 4.320 0.001 0.000 0.248 108 A C -0.621 177.026 177.584 0.104 0.000 1.082 108 A CA -0.422 51.609 52.037 -0.010 0.000 0.789 108 A CB -0.052 18.951 19.000 0.005 0.000 1.025 108 A HN 0.686 nan 8.150 nan 0.000 0.490 109 D N 0.177 120.708 120.400 0.219 0.000 2.419 109 D HA 0.429 5.070 4.640 0.001 0.000 0.236 109 D C 0.118 176.582 176.300 0.273 0.000 1.165 109 D CA 1.647 55.848 54.000 0.335 0.000 0.882 109 D CB 0.802 41.753 40.800 0.252 0.000 1.201 109 D HN 0.799 nan 8.370 nan 0.000 0.443 110 A N 0.669 123.701 122.820 0.352 0.000 2.488 110 A HA 0.662 4.983 4.320 0.001 0.000 0.295 110 A C -0.764 176.964 177.584 0.239 0.000 1.045 110 A CA -0.611 51.575 52.037 0.248 0.000 0.703 110 A CB 1.422 20.545 19.000 0.204 0.000 1.271 110 A HN 0.530 nan 8.150 nan 0.000 0.400 111 A N 3.704 126.620 122.820 0.161 0.000 2.354 111 A HA 0.779 5.100 4.320 0.001 0.000 0.269 111 A C -2.264 175.354 177.584 0.057 0.000 1.109 111 A CA -1.465 50.625 52.037 0.088 0.000 0.800 111 A CB -0.235 18.814 19.000 0.082 0.000 1.045 111 A HN 0.597 nan 8.150 nan 0.000 0.489 112 P HA 0.144 nan 4.420 nan 0.000 0.271 112 P C -0.400 176.903 177.300 0.005 0.000 1.218 112 P CA 0.166 63.248 63.100 -0.030 0.000 0.780 112 P CB 0.504 32.002 31.700 -0.338 0.000 0.901 113 T N 1.988 116.576 114.554 0.057 0.000 2.744 113 T HA 0.298 4.649 4.350 0.001 0.000 0.291 113 T C 0.106 174.835 174.700 0.049 0.000 0.957 113 T CA -0.292 61.837 62.100 0.049 0.000 1.002 113 T CB 0.335 69.244 68.868 0.068 0.000 0.919 113 T HN 0.078 nan 8.240 nan 0.000 0.468 114 V N 3.739 123.662 119.914 0.016 0.000 2.435 114 V HA 0.552 4.673 4.120 0.001 0.000 0.290 114 V C 0.123 176.236 176.094 0.031 0.000 1.030 114 V CA -0.613 61.691 62.300 0.007 0.000 0.881 114 V CB 1.722 33.508 31.823 -0.062 0.000 0.983 114 V HN 0.914 nan 8.190 nan 0.000 0.445 115 S N 4.674 120.428 115.700 0.090 0.000 2.542 115 S HA 0.743 5.214 4.470 0.001 0.000 0.293 115 S C -0.658 173.919 174.600 -0.037 0.000 1.089 115 S CA -0.460 57.757 58.200 0.027 0.000 0.961 115 S CB 2.062 65.392 63.200 0.217 0.000 1.062 115 S HN 0.670 nan 8.310 nan 0.000 0.483 116 I N 2.168 122.586 120.570 -0.253 0.000 2.569 116 I HA 0.654 4.825 4.170 0.001 0.000 0.296 116 I C -1.967 173.873 176.117 -0.461 0.000 1.028 116 I CA -1.012 60.219 61.300 -0.116 0.000 1.082 116 I CB 1.121 39.185 38.000 0.106 0.000 1.264 116 I HN 0.557 nan 8.210 nan 0.000 0.429 117 F N 6.800 126.732 119.950 -0.029 0.000 2.536 117 F HA 0.536 5.063 4.527 0.001 0.000 0.322 117 F C -2.331 173.316 175.800 -0.255 0.000 1.144 117 F CA -2.140 55.766 58.000 -0.158 0.000 0.924 117 F CB 1.335 40.248 39.000 -0.144 0.000 1.181 117 F HN 0.229 nan 8.300 nan 0.000 0.438 118 P HA 0.196 nan 4.420 nan 0.000 0.272 118 P C -2.562 174.566 177.300 -0.287 0.000 1.240 118 P CA -1.169 61.617 63.100 -0.523 0.000 0.791 118 P CB 0.007 31.251 31.700 -0.760 0.000 0.978 119 P HA -0.011 nan 4.420 nan 0.000 0.265 119 P C -0.031 177.133 177.300 -0.226 0.000 1.187 119 P CA 0.336 63.221 63.100 -0.357 0.000 0.766 119 P CB 0.038 31.379 31.700 -0.598 0.000 0.820 120 S N 0.839 116.445 115.700 -0.158 0.000 2.585 120 S HA 0.085 4.555 4.470 0.001 0.000 0.273 120 S C 1.514 176.057 174.600 -0.094 0.000 1.339 120 S CA 0.191 58.330 58.200 -0.103 0.000 1.028 120 S CB 0.497 63.650 63.200 -0.079 0.000 0.906 120 S HN 0.500 nan 8.310 nan 0.000 0.528 121 S N 1.055 116.718 115.700 -0.061 0.000 2.399 121 S HA -0.170 4.301 4.470 0.001 0.000 0.231 121 S C 1.550 176.125 174.600 -0.040 0.000 1.022 121 S CA 0.923 59.098 58.200 -0.042 0.000 0.983 121 S CB -0.706 62.480 63.200 -0.023 0.000 0.803 121 S HN 0.878 nan 8.310 nan 0.000 0.480 122 E N 1.261 121.435 120.200 -0.043 0.000 2.216 122 E HA -0.151 4.200 4.350 0.001 0.000 0.192 122 E C 2.099 178.672 176.600 -0.046 0.000 0.988 122 E CA 0.833 57.210 56.400 -0.037 0.000 0.834 122 E CB -0.524 29.156 29.700 -0.033 0.000 0.772 122 E HN 0.792 nan 8.360 nan 0.000 0.479 123 Q N 0.883 120.644 119.800 -0.065 0.000 2.096 123 Q HA 0.007 4.347 4.340 0.001 0.000 0.197 123 Q C 2.447 178.403 176.000 -0.074 0.000 0.964 123 Q CA 0.386 56.144 55.803 -0.075 0.000 0.838 123 Q CB 0.040 28.716 28.738 -0.102 0.000 0.906 123 Q HN 0.266 nan 8.270 nan 0.000 0.444 124 L N 0.218 121.391 121.223 -0.082 0.000 2.127 124 L HA -0.193 4.148 4.340 0.001 0.000 0.211 124 L C 2.538 179.392 176.870 -0.028 0.000 1.089 124 L CA 1.438 56.241 54.840 -0.061 0.000 0.757 124 L CB -0.586 41.443 42.059 -0.049 0.000 0.899 124 L HN 0.288 nan 8.230 nan 0.000 0.434 125 T N -1.293 113.245 114.554 -0.026 0.000 2.897 125 T HA -0.131 4.219 4.350 0.001 0.000 0.271 125 T C 1.728 176.420 174.700 -0.014 0.000 1.084 125 T CA 1.570 63.661 62.100 -0.015 0.000 1.123 125 T CB -0.029 68.830 68.868 -0.016 0.000 0.865 125 T HN 0.325 nan 8.240 nan 0.000 0.496 126 S N -0.547 115.140 115.700 -0.022 0.000 2.556 126 S HA 0.390 4.861 4.470 0.001 0.000 0.216 126 S C 1.586 176.176 174.600 -0.016 0.000 0.970 126 S CA 0.419 58.607 58.200 -0.020 0.000 0.912 126 S CB 0.373 63.557 63.200 -0.027 0.000 0.790 126 S HN 0.733 nan 8.310 nan 0.000 0.504 127 G N 1.145 109.937 108.800 -0.013 0.000 2.179 127 G HA2 -0.177 3.784 3.960 0.001 0.000 0.260 127 G HA3 -0.177 3.784 3.960 0.001 0.000 0.260 127 G C 0.257 175.150 174.900 -0.011 0.000 0.977 127 G CA -0.167 44.931 45.100 -0.002 0.000 0.641 127 G HN 0.833 nan 8.290 nan 0.000 0.533 128 G N -0.847 107.932 108.800 -0.034 0.000 2.441 128 G HA2 0.872 4.833 3.960 0.001 0.000 0.334 128 G HA3 0.872 4.833 3.960 0.001 0.000 0.334 128 G C -0.355 174.484 174.900 -0.100 0.000 1.161 128 G CA -0.030 45.038 45.100 -0.054 0.000 0.935 128 G HN 1.654 nan 8.290 nan 0.000 0.488 129 A N 0.453 123.194 122.820 -0.132 0.000 2.442 129 A HA 0.691 5.012 4.320 0.001 0.000 0.284 129 A C -0.426 177.005 177.584 -0.255 0.000 1.058 129 A CA -0.475 51.409 52.037 -0.255 0.000 0.738 129 A CB 1.364 20.170 19.000 -0.324 0.000 1.242 129 A HN 0.718 nan 8.150 nan 0.000 0.421 130 S N 1.257 116.796 115.700 -0.268 0.000 2.474 130 S HA 0.518 4.989 4.470 0.001 0.000 0.321 130 S C -0.226 174.213 174.600 -0.268 0.000 1.080 130 S CA -0.471 57.584 58.200 -0.241 0.000 1.106 130 S CB 1.333 64.428 63.200 -0.175 0.000 0.984 130 S HN 0.649 nan 8.310 nan 0.000 0.464 131 V N 4.453 124.186 119.914 -0.302 0.000 2.364 131 V HA 0.397 4.517 4.120 0.001 0.000 0.272 131 V C 0.010 176.020 176.094 -0.140 0.000 1.036 131 V CA -0.563 61.606 62.300 -0.218 0.000 0.880 131 V CB 1.050 32.721 31.823 -0.252 0.000 0.991 131 V HN 0.638 nan 8.190 nan 0.000 0.460 132 V N 4.082 124.017 119.914 0.036 0.000 2.547 132 V HA 0.513 4.634 4.120 0.001 0.000 0.299 132 V C -0.136 176.048 176.094 0.149 0.000 1.040 132 V CA -0.468 61.837 62.300 0.008 0.000 0.913 132 V CB 1.896 33.557 31.823 -0.270 0.000 0.992 132 V HN 0.990 nan 8.190 nan 0.000 0.449 133 c N 5.280 123.904 118.600 0.039 0.000 2.535 133 c HA 0.748 5.319 4.570 0.001 0.000 0.319 133 c C -1.138 172.844 174.090 -0.181 0.000 1.171 133 c CA -0.650 55.665 56.329 -0.024 0.000 1.394 133 c CB 0.478 42.949 42.510 -0.065 0.000 1.990 133 c HN 0.678 nan 8.230 nan 0.000 0.466 134 F N 5.719 125.768 119.950 0.164 0.000 2.444 134 F HA 0.668 5.196 4.527 0.002 0.000 0.342 134 F C -0.154 175.661 175.800 0.026 0.000 1.121 134 F CA -0.989 57.068 58.000 0.095 0.000 0.997 134 F CB 1.393 40.485 39.000 0.153 0.000 1.130 134 F HN 0.234 nan 8.300 nan 0.000 0.454 135 L N 5.127 126.459 121.223 0.182 0.000 2.301 135 L HA 0.396 4.737 4.340 0.001 0.000 0.278 135 L C -0.422 176.595 176.870 0.246 0.000 1.022 135 L CA -0.357 54.511 54.840 0.046 0.000 0.854 135 L CB 0.417 42.325 42.059 -0.251 0.000 1.226 135 L HN 0.437 nan 8.230 nan 0.000 0.429 136 N N 3.550 122.393 118.700 0.238 0.000 2.405 136 N HA 0.355 5.096 4.740 0.001 0.000 0.299 136 N C -0.516 175.166 175.510 0.286 0.000 1.075 136 N CA -0.561 52.637 53.050 0.248 0.000 0.884 136 N CB 1.553 40.114 38.487 0.123 0.000 1.194 136 N HN 0.402 nan 8.380 nan 0.000 0.491 137 N N 0.768 119.595 118.700 0.212 0.000 2.641 137 N HA -0.204 4.536 4.740 0.001 0.000 0.267 137 N C -1.038 174.598 175.510 0.209 0.000 1.087 137 N CA 0.846 53.970 53.050 0.123 0.000 0.731 137 N CB -1.564 36.971 38.487 0.081 0.000 0.886 137 N HN 0.492 nan 8.380 nan 0.000 0.547 138 F N -1.463 118.549 119.950 0.103 0.000 2.640 138 F HA 0.848 5.376 4.527 0.001 0.000 0.324 138 F C -0.767 175.202 175.800 0.281 0.000 1.077 138 F CA -1.431 56.610 58.000 0.067 0.000 0.965 138 F CB 1.411 40.307 39.000 -0.173 0.000 1.351 138 F HN 0.030 nan 8.300 nan 0.000 0.487 139 Y N 1.326 121.799 120.300 0.289 0.000 2.480 139 Y HA 0.577 5.128 4.550 0.002 0.000 0.329 139 Y C -3.035 173.215 175.900 0.583 0.000 1.127 139 Y CA -2.041 56.275 58.100 0.359 0.000 1.037 139 Y CB 2.637 41.218 38.460 0.202 0.000 1.320 139 Y HN 0.448 nan 8.280 nan 0.000 0.446 140 P HA 0.234 nan 4.420 nan 0.000 0.312 140 P C 0.138 177.391 177.300 -0.078 0.000 1.308 140 P CA -0.316 62.327 63.100 -0.763 0.000 0.743 140 P CB 1.009 32.300 31.700 -0.681 0.000 1.364 141 K N -0.321 119.836 120.400 -0.405 0.000 2.097 141 K HA -0.121 4.200 4.320 0.001 0.000 0.205 141 K C 0.234 176.862 176.600 0.047 0.000 1.050 141 K CA 1.031 57.016 56.287 -0.504 0.000 0.938 141 K CB -0.607 31.224 32.500 -1.114 0.000 0.718 141 K HN 0.386 nan 8.250 nan 0.000 0.442 142 D N 1.292 121.672 120.400 -0.034 0.000 2.389 142 D HA 0.045 4.686 4.640 0.001 0.000 0.263 142 D C -0.838 175.597 176.300 0.225 0.000 1.255 142 D CA 0.430 54.452 54.000 0.037 0.000 0.914 142 D CB 0.037 40.800 40.800 -0.062 0.000 1.116 142 D HN 0.185 nan 8.370 nan 0.000 0.502 143 I N 3.208 123.969 120.570 0.317 0.000 2.894 143 I HA 0.312 4.483 4.170 0.001 0.000 0.302 143 I C -1.315 174.906 176.117 0.172 0.000 1.188 143 I CA -1.011 60.457 61.300 0.280 0.000 1.014 143 I CB 1.994 40.098 38.000 0.173 0.000 1.242 143 I HN 0.196 nan 8.210 nan 0.000 0.430 144 N N 5.495 124.241 118.700 0.076 0.000 2.564 144 N HA 0.402 5.143 4.740 0.001 0.000 0.248 144 N C -1.713 173.779 175.510 -0.029 0.000 0.986 144 N CA -0.276 52.798 53.050 0.040 0.000 0.921 144 N CB 1.291 39.792 38.487 0.023 0.000 1.136 144 N HN 0.247 nan 8.380 nan 0.000 0.509 145 V N 3.888 123.774 119.914 -0.046 0.000 2.370 145 V HA 0.444 4.565 4.120 0.001 0.000 0.279 145 V C 0.084 176.099 176.094 -0.131 0.000 1.029 145 V CA -0.610 61.598 62.300 -0.153 0.000 0.870 145 V CB 1.056 32.744 31.823 -0.224 0.000 0.984 145 V HN 0.453 nan 8.190 nan 0.000 0.451 146 K N 3.846 124.140 120.400 -0.177 0.000 2.376 146 K HA 0.415 4.736 4.320 0.001 0.000 0.257 146 K C -1.454 175.050 176.600 -0.159 0.000 0.939 146 K CA -0.453 55.778 56.287 -0.092 0.000 0.809 146 K CB 2.092 34.571 32.500 -0.036 0.000 1.121 146 K HN 0.595 nan 8.250 nan 0.000 0.425 147 W N 3.551 124.843 121.300 -0.013 0.000 2.387 147 W HA 0.207 4.867 4.660 0.000 0.000 0.310 147 W C 0.075 176.572 176.519 -0.036 0.000 1.181 147 W CA -0.451 56.886 57.345 -0.014 0.000 1.333 147 W CB 0.685 30.145 29.460 -0.000 0.000 1.286 147 W HN 0.166 nan 8.180 nan 0.000 0.455 148 K N 5.266 125.753 120.400 0.146 0.000 2.266 148 K HA 0.334 4.655 4.320 0.001 0.000 0.274 148 K C -0.297 176.310 176.600 0.013 0.000 1.090 148 K CA -0.391 55.928 56.287 0.053 0.000 0.925 148 K CB 0.796 33.294 32.500 -0.003 0.000 1.225 148 K HN 0.365 nan 8.250 nan 0.000 0.458 149 I N 3.745 124.286 120.570 -0.048 0.000 2.312 149 I HA -0.004 4.167 4.170 0.001 0.000 0.291 149 I C -0.218 175.800 176.117 -0.164 0.000 1.031 149 I CA -0.196 60.966 61.300 -0.230 0.000 1.293 149 I CB 0.770 38.570 38.000 -0.333 0.000 1.403 149 I HN 0.644 nan 8.210 nan 0.000 0.484 150 D N 5.797 126.072 120.400 -0.209 0.000 2.708 150 D HA -0.199 4.442 4.640 0.001 0.000 0.236 150 D C 1.103 177.361 176.300 -0.070 0.000 1.146 150 D CA 1.505 55.433 54.000 -0.119 0.000 0.662 150 D CB -0.964 39.802 40.800 -0.057 0.000 1.059 150 D HN 1.105 nan 8.370 nan 0.000 0.428 151 G N -1.648 107.112 108.800 -0.068 0.000 2.363 151 G HA2 -0.317 3.644 3.960 0.001 0.000 0.238 151 G HA3 -0.317 3.644 3.960 0.001 0.000 0.238 151 G C 0.474 175.358 174.900 -0.027 0.000 1.062 151 G CA 0.446 45.521 45.100 -0.042 0.000 0.629 151 G HN 0.619 nan 8.290 nan 0.000 0.514 152 S N 1.216 116.902 115.700 -0.023 0.000 2.499 152 S HA 0.513 4.984 4.470 0.001 0.000 0.279 152 S C 0.208 174.809 174.600 0.003 0.000 1.219 152 S CA -0.312 57.884 58.200 -0.007 0.000 1.062 152 S CB 1.964 65.164 63.200 -0.000 0.000 0.978 152 S HN 0.583 nan 8.310 nan 0.000 0.489 153 E N 1.075 121.284 120.200 0.015 0.000 2.459 153 E HA -0.038 4.313 4.350 0.001 0.000 0.264 153 E C 0.864 177.491 176.600 0.044 0.000 1.055 153 E CA 0.191 56.614 56.400 0.040 0.000 0.957 153 E CB 0.491 30.211 29.700 0.034 0.000 0.952 153 E HN 0.585 nan 8.360 nan 0.000 0.448 154 R N 1.547 122.095 120.500 0.081 0.000 1.933 154 R HA 0.077 4.418 4.340 0.001 0.000 0.167 154 R C 0.667 177.002 176.300 0.058 0.000 1.823 154 R CA 1.123 57.255 56.100 0.052 0.000 1.418 154 R CB -0.079 30.248 30.300 0.045 0.000 1.174 154 R HN 0.773 nan 8.270 nan 0.000 0.476 155 Q N -0.549 119.310 119.800 0.099 0.000 2.324 155 Q HA -0.169 4.172 4.340 0.001 0.000 0.200 155 Q C -1.246 174.781 176.000 0.046 0.000 0.645 155 Q CA 0.996 56.853 55.803 0.089 0.000 1.377 155 Q CB -1.117 27.666 28.738 0.073 0.000 1.486 155 Q HN 0.451 nan 8.270 nan 0.000 0.796 156 N N 0.135 118.843 118.700 0.013 0.000 2.457 156 N HA 0.399 5.139 4.740 0.001 0.000 0.250 156 N C 0.342 175.828 175.510 -0.039 0.000 0.982 156 N CA 0.982 54.027 53.050 -0.009 0.000 0.941 156 N CB 1.369 39.847 38.487 -0.015 0.000 1.120 156 N HN 0.417 nan 8.380 nan 0.000 0.505 157 G N 0.944 109.727 108.800 -0.028 0.000 2.212 157 G HA2 -0.224 3.737 3.960 0.001 0.000 0.255 157 G HA3 -0.224 3.737 3.960 0.001 0.000 0.255 157 G C -0.322 174.537 174.900 -0.069 0.000 1.062 157 G CA -0.238 44.833 45.100 -0.049 0.000 0.815 157 G HN 0.418 nan 8.290 nan 0.000 0.497 158 V N 1.136 121.037 119.914 -0.022 0.000 2.427 158 V HA 0.677 4.797 4.120 0.001 0.000 0.286 158 V C 0.651 176.772 176.094 0.044 0.000 1.034 158 V CA -0.708 61.597 62.300 0.008 0.000 0.893 158 V CB 1.893 33.778 31.823 0.104 0.000 0.982 158 V HN 0.323 nan 8.190 nan 0.000 0.452 159 L N 4.781 126.031 121.223 0.045 0.000 2.356 159 L HA 0.614 4.955 4.340 0.001 0.000 0.277 159 L C -0.757 176.156 176.870 0.072 0.000 0.996 159 L CA -0.492 54.384 54.840 0.060 0.000 0.822 159 L CB 2.174 44.253 42.059 0.034 0.000 1.256 159 L HN 0.632 nan 8.230 nan 0.000 0.413 160 N N 1.357 120.109 118.700 0.088 0.000 2.335 160 N HA 0.557 5.298 4.740 0.001 0.000 0.304 160 N C -1.136 174.408 175.510 0.057 0.000 1.135 160 N CA -0.425 52.627 53.050 0.003 0.000 0.817 160 N CB 2.378 40.849 38.487 -0.027 0.000 1.294 160 N HN 0.401 nan 8.380 nan 0.000 0.497 161 S N 0.565 116.214 115.700 -0.085 0.000 2.626 161 S HA 0.407 4.878 4.470 0.001 0.000 0.275 161 S C -1.751 172.879 174.600 0.049 0.000 1.175 161 S CA -0.737 57.536 58.200 0.122 0.000 0.982 161 S CB 0.441 63.712 63.200 0.118 0.000 1.093 161 S HN 0.396 nan 8.310 nan 0.000 0.472 162 W N 3.536 124.910 121.300 0.124 0.000 2.438 162 W HA 0.355 5.015 4.660 0.001 0.000 0.324 162 W C 0.860 177.462 176.519 0.138 0.000 1.119 162 W CA -0.656 56.777 57.345 0.147 0.000 1.221 162 W CB 1.769 31.294 29.460 0.107 0.000 1.253 162 W HN 0.758 nan 8.180 nan 0.000 0.555 163 T N -0.786 113.971 114.554 0.339 0.000 2.882 163 T HA 0.121 4.472 4.350 0.001 0.000 0.287 163 T C 0.295 175.173 174.700 0.297 0.000 1.014 163 T CA -0.711 61.532 62.100 0.237 0.000 1.049 163 T CB 1.465 70.414 68.868 0.136 0.000 1.001 163 T HN 0.246 nan 8.240 nan 0.000 0.525 164 D N 0.803 121.316 120.400 0.187 0.000 2.335 164 D HA 0.021 4.662 4.640 0.001 0.000 0.236 164 D C 0.511 176.821 176.300 0.016 0.000 1.297 164 D CA 0.132 54.226 54.000 0.156 0.000 0.906 164 D CB 0.438 41.284 40.800 0.078 0.000 1.164 164 D HN 0.662 nan 8.370 nan 0.000 0.469 165 Q N 0.459 120.164 119.800 -0.158 0.000 2.395 165 Q HA -0.032 4.309 4.340 0.001 0.000 0.271 165 Q C -0.186 175.681 176.000 -0.222 0.000 1.026 165 Q CA 0.193 55.717 55.803 -0.465 0.000 0.900 165 Q CB 0.688 29.181 28.738 -0.409 0.000 1.266 165 Q HN 0.288 nan 8.270 nan 0.000 0.430 166 D N 0.703 120.967 120.400 -0.227 0.000 2.341 166 D HA 0.031 4.672 4.640 0.001 0.000 0.245 166 D C -0.139 176.103 176.300 -0.097 0.000 1.106 166 D CA 0.112 54.038 54.000 -0.124 0.000 0.905 166 D CB 1.334 42.069 40.800 -0.108 0.000 1.202 166 D HN 0.566 nan 8.370 nan 0.000 0.426 167 S N 2.460 118.125 115.700 -0.059 0.000 2.496 167 S HA -0.042 4.429 4.470 0.001 0.000 0.224 167 S C 1.474 176.053 174.600 -0.034 0.000 0.996 167 S CA 0.448 58.626 58.200 -0.037 0.000 0.927 167 S CB 0.415 63.603 63.200 -0.019 0.000 0.774 167 S HN 0.462 nan 8.310 nan 0.000 0.524 168 K N 1.037 121.411 120.400 -0.043 0.000 2.216 168 K HA 0.005 4.326 4.320 0.001 0.000 0.207 168 K C 0.994 177.565 176.600 -0.048 0.000 1.041 168 K CA 1.217 57.483 56.287 -0.036 0.000 0.966 168 K CB 0.192 32.675 32.500 -0.029 0.000 0.955 168 K HN 0.255 nan 8.250 nan 0.000 0.468 169 D N -1.268 119.096 120.400 -0.061 0.000 2.398 169 D HA 0.089 4.730 4.640 0.001 0.000 0.210 169 D C -0.231 176.003 176.300 -0.110 0.000 1.094 169 D CA 0.067 54.025 54.000 -0.070 0.000 0.839 169 D CB 0.718 41.489 40.800 -0.049 0.000 0.963 169 D HN 0.010 nan 8.370 nan 0.000 0.506 170 S N -0.850 114.772 115.700 -0.131 0.000 3.476 170 S HA -0.189 4.282 4.470 0.001 0.000 0.309 170 S C 0.593 175.048 174.600 -0.241 0.000 1.222 170 S CA 1.034 59.119 58.200 -0.191 0.000 0.922 170 S CB -2.621 60.459 63.200 -0.199 0.000 1.023 170 S HN 0.834 nan 8.310 nan 0.000 0.591 171 T N -1.397 113.039 114.554 -0.196 0.000 2.862 171 T HA 0.720 5.071 4.350 0.001 0.000 0.276 171 T C -0.148 174.338 174.700 -0.356 0.000 0.974 171 T CA -0.579 61.424 62.100 -0.162 0.000 0.966 171 T CB 0.847 69.677 68.868 -0.062 0.000 1.072 171 T HN 0.186 nan 8.240 nan 0.000 0.538 172 Y N -0.714 119.407 120.300 -0.298 0.000 2.528 172 Y HA 0.624 5.175 4.550 0.002 0.000 0.335 172 Y C 0.627 176.242 175.900 -0.476 0.000 1.093 172 Y CA -0.712 57.135 58.100 -0.422 0.000 1.134 172 Y CB 2.491 40.590 38.460 -0.603 0.000 1.253 172 Y HN 0.722 nan 8.280 nan 0.000 0.478 173 S N 2.552 118.290 115.700 0.063 0.000 2.599 173 S HA 0.795 5.266 4.470 0.001 0.000 0.287 173 S C -1.059 173.710 174.600 0.282 0.000 1.105 173 S CA -0.912 57.435 58.200 0.245 0.000 0.899 173 S CB 1.667 64.949 63.200 0.136 0.000 1.100 173 S HN 0.618 nan 8.310 nan 0.000 0.482 174 M N 0.421 120.172 119.600 0.253 0.000 2.569 174 M HA 0.789 5.270 4.480 0.001 0.000 0.279 174 M C -1.232 175.065 176.300 -0.005 0.000 1.253 174 M CA -0.616 54.621 55.300 -0.105 0.000 0.867 174 M CB 2.217 34.401 32.600 -0.694 0.000 1.727 174 M HN 0.496 nan 8.290 nan 0.000 0.467 175 S N 1.104 116.780 115.700 -0.041 0.000 2.532 175 S HA 0.722 5.193 4.470 0.001 0.000 0.299 175 S C -1.060 173.520 174.600 -0.034 0.000 1.105 175 S CA -0.545 57.709 58.200 0.089 0.000 1.018 175 S CB 1.849 65.221 63.200 0.287 0.000 1.021 175 S HN 0.873 nan 8.310 nan 0.000 0.483 176 S N 2.297 118.005 115.700 0.013 0.000 2.449 176 S HA 0.667 5.138 4.470 0.001 0.000 0.310 176 S C -0.797 173.973 174.600 0.283 0.000 1.096 176 S CA -0.365 57.926 58.200 0.152 0.000 1.095 176 S CB 0.786 64.106 63.200 0.200 0.000 1.007 176 S HN 0.812 nan 8.310 nan 0.000 0.474 177 T N 5.564 120.208 114.554 0.151 0.000 2.815 177 T HA 0.383 4.734 4.350 0.001 0.000 0.289 177 T C -0.891 173.708 174.700 -0.169 0.000 1.000 177 T CA -0.403 61.694 62.100 -0.003 0.000 0.958 177 T CB 0.877 69.716 68.868 -0.049 0.000 0.944 177 T HN 0.525 nan 8.240 nan 0.000 0.442 178 L N 4.381 125.291 121.223 -0.522 0.000 2.264 178 L HA 0.565 4.906 4.340 0.001 0.000 0.289 178 L C -0.189 176.440 176.870 -0.403 0.000 1.044 178 L CA 0.264 54.706 54.840 -0.664 0.000 0.807 178 L CB 0.802 42.028 42.059 -1.387 0.000 1.192 178 L HN 0.519 nan 8.230 nan 0.000 0.425 179 T N 6.313 120.719 114.554 -0.247 0.000 2.758 179 T HA 0.647 4.998 4.350 0.001 0.000 0.285 179 T C -0.470 174.156 174.700 -0.124 0.000 0.981 179 T CA -0.322 61.676 62.100 -0.170 0.000 0.965 179 T CB 0.946 69.744 68.868 -0.117 0.000 0.927 179 T HN 0.277 nan 8.240 nan 0.000 0.448 180 L N 2.616 123.779 121.223 -0.100 0.000 2.271 180 L HA 0.660 5.001 4.340 0.001 0.000 0.265 180 L C 1.037 177.897 176.870 -0.016 0.000 1.013 180 L CA -0.802 54.018 54.840 -0.034 0.000 0.820 180 L CB 1.330 43.412 42.059 0.038 0.000 1.352 180 L HN 0.732 nan 8.230 nan 0.000 0.443 181 T N -2.962 111.606 114.554 0.023 0.000 2.882 181 T HA 0.261 4.612 4.350 0.001 0.000 0.287 181 T C 0.967 175.712 174.700 0.076 0.000 1.014 181 T CA -0.553 61.566 62.100 0.032 0.000 1.049 181 T CB 1.099 69.989 68.868 0.036 0.000 1.001 181 T HN 0.580 nan 8.240 nan 0.000 0.525 182 K N 0.323 120.763 120.400 0.065 0.000 2.026 182 K HA -0.168 4.153 4.320 0.001 0.000 0.208 182 K C 1.383 178.081 176.600 0.162 0.000 1.048 182 K CA 1.836 58.193 56.287 0.116 0.000 0.929 182 K CB -0.368 32.175 32.500 0.071 0.000 0.713 182 K HN 0.606 nan 8.250 nan 0.000 0.439 183 D N 0.476 120.940 120.400 0.107 0.000 2.221 183 D HA -0.175 4.466 4.640 0.001 0.000 0.204 183 D C 1.721 178.096 176.300 0.126 0.000 0.982 183 D CA 1.129 55.187 54.000 0.096 0.000 0.857 183 D CB -0.057 40.780 40.800 0.063 0.000 0.934 183 D HN 0.390 nan 8.370 nan 0.000 0.475 184 E N -0.573 119.716 120.200 0.148 0.000 2.072 184 E HA -0.207 4.144 4.350 0.001 0.000 0.191 184 E C 1.873 178.656 176.600 0.305 0.000 0.985 184 E CA 0.713 57.231 56.400 0.197 0.000 0.801 184 E CB -0.330 29.452 29.700 0.136 0.000 0.750 184 E HN 0.390 nan 8.360 nan 0.000 0.452 185 Y N 0.662 121.052 120.300 0.149 0.000 2.373 185 Y HA 0.005 4.556 4.550 0.001 0.000 0.293 185 Y C 1.635 177.681 175.900 0.244 0.000 1.129 185 Y CA 1.561 59.777 58.100 0.194 0.000 1.226 185 Y CB 0.104 38.593 38.460 0.048 0.000 1.000 185 Y HN 0.065 nan 8.280 nan 0.000 0.549 186 E N -0.369 119.877 120.200 0.077 0.000 2.170 186 E HA -0.033 4.317 4.350 0.001 0.000 0.191 186 E C 2.171 178.762 176.600 -0.015 0.000 0.981 186 E CA 0.562 56.945 56.400 -0.028 0.000 0.830 186 E CB 0.024 29.745 29.700 0.035 0.000 0.775 186 E HN 0.386 nan 8.360 nan 0.000 0.470 187 R N -0.078 120.443 120.500 0.034 0.000 2.091 187 R HA -0.056 4.285 4.340 0.001 0.000 0.238 187 R C 0.693 176.870 176.300 -0.205 0.000 1.136 187 R CA 1.015 57.061 56.100 -0.089 0.000 0.959 187 R CB -0.336 29.884 30.300 -0.133 0.000 0.856 187 R HN 0.323 nan 8.270 nan 0.000 0.437 188 H N -1.200 117.829 119.070 -0.068 0.000 2.508 188 H HA 0.147 4.704 4.556 0.001 0.000 0.344 188 H C 0.474 175.721 175.328 -0.136 0.000 1.192 188 H CA -0.296 55.659 56.048 -0.155 0.000 1.290 188 H CB 1.714 31.309 29.762 -0.278 0.000 1.571 188 H HN 0.146 nan 8.280 nan 0.000 0.555 189 N N -0.210 118.438 118.700 -0.087 0.000 2.559 189 N HA -0.090 4.651 4.740 0.001 0.000 0.247 189 N C -0.009 175.453 175.510 -0.081 0.000 1.063 189 N CA 0.102 53.137 53.050 -0.025 0.000 0.876 189 N CB 0.705 39.164 38.487 -0.047 0.000 1.608 189 N HN 0.346 nan 8.380 nan 0.000 0.467 190 S N 0.320 115.870 115.700 -0.249 0.000 2.465 190 S HA 0.278 4.749 4.470 0.001 0.000 0.279 190 S C -1.421 172.890 174.600 -0.482 0.000 1.201 190 S CA -0.422 57.620 58.200 -0.264 0.000 1.053 190 S CB -0.123 62.974 63.200 -0.172 0.000 0.953 190 S HN 0.241 nan 8.310 nan 0.000 0.488 191 Y N 3.160 123.223 120.300 -0.395 0.000 2.376 191 Y HA 0.337 4.888 4.550 0.002 0.000 0.326 191 Y C 0.495 176.356 175.900 -0.066 0.000 0.970 191 Y CA -0.773 57.191 58.100 -0.226 0.000 1.248 191 Y CB 1.828 40.076 38.460 -0.353 0.000 1.117 191 Y HN 0.474 nan 8.280 nan 0.000 0.476 192 T N 2.855 117.495 114.554 0.142 0.000 2.779 192 T HA 0.255 4.606 4.350 0.001 0.000 0.280 192 T C -0.890 173.780 174.700 -0.049 0.000 0.987 192 T CA -0.512 61.618 62.100 0.051 0.000 0.966 192 T CB 0.796 69.651 68.868 -0.022 0.000 0.933 192 T HN 0.725 nan 8.240 nan 0.000 0.442 193 c N 5.684 124.124 118.600 -0.266 0.000 2.273 193 c HA 0.707 5.277 4.570 0.001 0.000 0.328 193 c C -0.091 173.753 174.090 -0.409 0.000 1.275 193 c CA -0.503 55.397 56.329 -0.715 0.000 1.704 193 c CB -1.209 40.756 42.510 -0.908 0.000 2.326 193 c HN 1.034 nan 8.230 nan 0.000 0.517 194 E N 4.864 124.832 120.200 -0.386 0.000 2.256 194 E HA 0.697 5.048 4.350 0.001 0.000 0.268 194 E C -1.156 175.311 176.600 -0.221 0.000 0.877 194 E CA -0.648 55.610 56.400 -0.236 0.000 0.757 194 E CB 1.742 31.352 29.700 -0.150 0.000 1.183 194 E HN 0.805 nan 8.360 nan 0.000 0.418 195 A N 2.595 125.305 122.820 -0.183 0.000 2.288 195 A HA 0.528 4.849 4.320 0.001 0.000 0.320 195 A C -0.062 177.475 177.584 -0.079 0.000 1.217 195 A CA -0.596 51.347 52.037 -0.157 0.000 0.840 195 A CB 1.086 19.953 19.000 -0.223 0.000 1.179 195 A HN 0.684 nan 8.150 nan 0.000 0.504 196 T N 0.658 115.187 114.554 -0.041 0.000 2.781 196 T HA 0.465 4.816 4.350 0.001 0.000 0.305 196 T C -0.291 174.439 174.700 0.050 0.000 1.001 196 T CA -0.394 61.705 62.100 -0.001 0.000 0.950 196 T CB -0.012 68.849 68.868 -0.011 0.000 0.955 196 T HN 0.714 nan 8.240 nan 0.000 0.471 197 H N 3.112 122.155 119.070 -0.044 0.000 2.670 197 H HA 0.360 4.917 4.556 0.001 0.000 0.361 197 H C 0.959 176.295 175.328 0.013 0.000 1.169 197 H CA -0.863 55.175 56.048 -0.018 0.000 1.198 197 H CB 2.146 31.889 29.762 -0.032 0.000 1.700 197 H HN 0.785 nan 8.280 nan 0.000 0.542 198 K N 0.698 120.777 120.400 -0.536 0.000 2.574 198 K HA -0.051 4.270 4.320 0.001 0.000 0.193 198 K C 0.704 177.248 176.600 -0.093 0.000 1.035 198 K CA 1.439 57.562 56.287 -0.273 0.000 0.982 198 K CB -0.042 32.282 32.500 -0.294 0.000 0.795 198 K HN 0.483 nan 8.250 nan 0.000 0.491 199 T N -2.782 111.804 114.554 0.054 0.000 3.107 199 T HA 0.090 4.441 4.350 0.001 0.000 0.249 199 T C 0.329 175.089 174.700 0.100 0.000 1.096 199 T CA -0.248 61.943 62.100 0.152 0.000 1.012 199 T CB 0.260 69.305 68.868 0.295 0.000 0.977 199 T HN 0.142 nan 8.240 nan 0.000 0.527 200 S N 0.254 115.995 115.700 0.068 0.000 2.556 200 S HA 0.398 4.868 4.470 0.001 0.000 0.280 200 S C 0.710 175.324 174.600 0.022 0.000 1.141 200 S CA -0.031 58.195 58.200 0.044 0.000 0.883 200 S CB 1.260 64.489 63.200 0.048 0.000 1.103 200 S HN 0.345 nan 8.310 nan 0.000 0.453 201 T N 0.477 115.038 114.554 0.013 0.000 3.067 201 T HA 0.218 4.569 4.350 0.001 0.000 0.261 201 T C 0.548 175.249 174.700 0.002 0.000 1.110 201 T CA 0.250 62.352 62.100 0.004 0.000 1.113 201 T CB -0.168 68.701 68.868 0.002 0.000 0.917 201 T HN 0.396 nan 8.240 nan 0.000 0.499 202 S N 3.721 119.424 115.700 0.005 0.000 2.430 202 S HA 0.454 4.924 4.470 0.001 0.000 0.289 202 S C -2.567 172.031 174.600 -0.003 0.000 1.143 202 S CA -1.086 57.114 58.200 -0.000 0.000 1.067 202 S CB 0.917 64.118 63.200 0.002 0.000 0.964 202 S HN 0.273 nan 8.310 nan 0.000 0.485 203 P HA 0.124 nan 4.420 nan 0.000 0.265 203 P C -0.514 176.766 177.300 -0.034 0.000 1.193 203 P CA -0.035 63.049 63.100 -0.027 0.000 0.765 203 P CB 0.276 31.953 31.700 -0.039 0.000 0.823 204 I N 3.062 123.605 120.570 -0.045 0.000 2.371 204 I HA 0.282 4.453 4.170 0.001 0.000 0.290 204 I C 0.433 176.502 176.117 -0.081 0.000 1.028 204 I CA -0.354 60.914 61.300 -0.054 0.000 1.345 204 I CB 0.995 38.960 38.000 -0.059 0.000 1.407 204 I HN 0.113 nan 8.210 nan 0.000 0.501 205 V N 7.409 127.283 119.914 -0.068 0.000 2.760 205 V HA 0.562 4.683 4.120 0.001 0.000 0.309 205 V C -1.112 174.946 176.094 -0.061 0.000 1.077 205 V CA -0.506 61.745 62.300 -0.081 0.000 0.910 205 V CB 2.149 33.932 31.823 -0.068 0.000 1.008 205 V HN 0.649 nan 8.190 nan 0.000 0.424 206 K N 4.108 124.466 120.400 -0.070 0.000 2.371 206 K HA 0.805 5.125 4.320 0.001 0.000 0.251 206 K C -1.060 175.546 176.600 0.011 0.000 0.934 206 K CA -0.424 55.845 56.287 -0.029 0.000 0.798 206 K CB 2.242 34.719 32.500 -0.037 0.000 1.204 206 K HN 1.030 nan 8.250 nan 0.000 0.427 207 S N 0.841 116.578 115.700 0.060 0.000 2.588 207 S HA 0.749 5.220 4.470 0.001 0.000 0.269 207 S C -0.917 173.800 174.600 0.195 0.000 1.157 207 S CA -1.059 57.207 58.200 0.110 0.000 0.824 207 S CB 1.009 64.219 63.200 0.016 0.000 1.126 207 S HN 0.525 nan 8.310 nan 0.000 0.464 208 F N -0.715 119.298 119.950 0.105 0.000 2.620 208 F HA 0.819 5.347 4.527 0.002 0.000 0.320 208 F C -1.047 174.837 175.800 0.140 0.000 1.069 208 F CA -1.093 56.961 58.000 0.091 0.000 0.953 208 F CB 1.027 40.070 39.000 0.071 0.000 1.322 208 F HN 0.455 nan 8.300 nan 0.000 0.479 209 N N 1.742 120.537 118.700 0.157 0.000 2.424 209 N HA 0.293 5.034 4.740 0.001 0.000 0.271 209 N C 0.728 176.388 175.510 0.250 0.000 0.985 209 N CA -0.589 52.504 53.050 0.071 0.000 0.921 209 N CB 2.124 40.642 38.487 0.053 0.000 1.149 209 N HN 0.805 nan 8.380 nan 0.000 0.492 210 R N 2.569 123.196 120.500 0.211 0.000 2.117 210 R HA -0.196 4.145 4.340 0.001 0.000 0.243 210 R C 1.098 177.494 176.300 0.161 0.000 1.143 210 R CA 2.031 58.290 56.100 0.266 0.000 0.968 210 R CB -0.036 30.273 30.300 0.015 0.000 0.863 210 R HN 0.741 nan 8.270 nan 0.000 0.444 211 N N -0.762 117.995 118.700 0.095 0.000 2.550 211 N HA -0.107 4.633 4.740 0.001 0.000 0.186 211 N C 0.722 176.275 175.510 0.071 0.000 1.110 211 N CA 0.586 53.673 53.050 0.063 0.000 0.912 211 N CB 0.144 38.650 38.487 0.031 0.000 0.968 211 N HN 0.382 nan 8.380 nan 0.000 0.448 212 E N -0.158 120.103 120.200 0.102 0.000 2.472 212 E HA 0.098 4.449 4.350 0.001 0.000 0.196 212 E C 0.256 176.910 176.600 0.090 0.000 1.033 212 E CA -0.373 56.080 56.400 0.089 0.000 0.886 212 E CB 0.311 30.068 29.700 0.095 0.000 0.944 212 E HN 0.345 nan 8.360 nan 0.000 0.492 213 C N 0.000 119.368 119.300 0.113 0.000 2.653 213 C HA 0.000 4.461 4.460 0.001 0.000 0.325 213 C CA 0.000 59.065 59.018 0.078 0.000 1.963 213 C CB 0.000 27.793 27.740 0.088 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568