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 2cnd_1_A DATA FIRST_RESID 11 DATA SEQUENCE GRIHCRLVAK KELSRDVRLF RFSLPSPDQV LGLPIGKHIF VCATIEGKLC DATA SEQUENCE MRAYTPTSMV DEIGHFDLLV KVYFKNEHPK FPNGGLMTQY LDSLPVGSYI DATA SEQUENCE DVKGPLGHVE YTGRGSFVIN GKQRNARRLA MICGGSGITP MYQIIQAVLR DATA SEQUENCE DQPEDHTEMH LVYANRTEDD ILLRDELDRW AAEYPDRLKV WYVIDQVKRP DATA SEQUENCE EEGWKYSVGF VTEAVLREHV PEGGDDTLAL ACGPPPMIQF AISPNLEKMK DATA SEQUENCE YDMANSFVVF 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 11 G C 0.000 174.884 174.900 -0.027 0.000 0.946 11 G CA 0.000 45.082 45.100 -0.031 0.000 0.502 12 R N 0.227 120.716 120.500 -0.018 0.000 2.640 12 R HA 0.504 4.854 4.340 0.017 0.000 0.270 12 R C -0.389 175.905 176.300 -0.010 0.000 1.024 12 R CA 0.508 56.596 56.100 -0.021 0.000 1.085 12 R CB -0.394 29.887 30.300 -0.033 0.000 0.963 12 R HN 0.421 nan 8.270 nan 0.000 0.426 13 I N 2.729 123.299 120.570 0.000 0.000 2.722 13 I HA 0.221 4.401 4.170 0.017 0.000 0.295 13 I C -0.696 175.486 176.117 0.109 0.000 1.161 13 I CA -0.834 60.499 61.300 0.055 0.000 1.032 13 I CB 2.396 40.427 38.000 0.053 0.000 1.244 13 I HN 0.672 nan 8.210 nan 0.000 0.421 14 H N 3.659 122.794 119.070 0.108 0.000 2.541 14 H HA 0.506 5.072 4.556 0.016 0.000 0.316 14 H C -1.149 174.304 175.328 0.208 0.000 1.043 14 H CA -0.476 55.671 56.048 0.164 0.000 1.232 14 H CB 1.082 30.946 29.762 0.170 0.000 1.406 14 H HN 0.593 nan 8.280 nan 0.000 0.469 15 C N 4.724 124.253 119.300 0.381 0.000 2.456 15 C HA 0.440 4.909 4.460 0.017 0.000 0.325 15 C C 0.233 175.274 174.990 0.086 0.000 1.217 15 C CA -0.888 58.273 59.018 0.237 0.000 1.687 15 C CB 1.199 29.110 27.740 0.284 0.000 2.270 15 C HN 0.818 nan 8.230 nan 0.000 0.499 16 R N 1.472 121.896 120.500 -0.128 0.000 2.428 16 R HA 0.581 4.931 4.340 0.017 0.000 0.294 16 R C -0.855 175.367 176.300 -0.130 0.000 1.000 16 R CA -0.673 55.159 56.100 -0.448 0.000 0.960 16 R CB 0.861 30.739 30.300 -0.703 0.000 1.076 16 R HN 0.746 nan 8.270 nan 0.000 0.475 17 L N 5.689 126.830 121.223 -0.136 0.000 2.342 17 L HA 0.125 4.475 4.340 0.017 0.000 0.285 17 L C 0.216 176.923 176.870 -0.272 0.000 1.095 17 L CA 0.368 55.061 54.840 -0.245 0.000 0.843 17 L CB 1.226 43.169 42.059 -0.194 0.000 1.201 17 L HN 0.592 nan 8.230 nan 0.000 0.445 18 V N 4.862 124.595 119.914 -0.302 0.000 2.788 18 V HA 0.395 4.524 4.120 0.017 0.000 0.251 18 V C 0.936 176.897 176.094 -0.222 0.000 1.068 18 V CA 1.075 63.241 62.300 -0.223 0.000 1.090 18 V CB -0.250 31.465 31.823 -0.180 0.000 0.710 18 V HN 0.950 nan 8.190 nan 0.000 0.467 19 A N -0.621 122.034 122.820 -0.275 0.000 2.608 19 A HA 0.693 5.023 4.320 0.017 0.000 0.292 19 A C -0.984 176.479 177.584 -0.203 0.000 1.066 19 A CA -0.623 51.285 52.037 -0.214 0.000 0.676 19 A CB 1.628 20.505 19.000 -0.204 0.000 1.277 19 A HN 0.054 nan 8.150 nan 0.000 0.413 20 K N 0.560 120.876 120.400 -0.141 0.000 2.426 20 K HA 0.685 5.015 4.320 0.017 0.000 0.251 20 K C -1.355 175.142 176.600 -0.172 0.000 0.941 20 K CA -0.560 55.648 56.287 -0.131 0.000 0.808 20 K CB 1.934 34.432 32.500 -0.003 0.000 1.265 20 K HN 0.693 nan 8.250 nan 0.000 0.432 21 K N 2.629 122.877 120.400 -0.254 0.000 2.535 21 K HA 0.199 4.529 4.320 0.017 0.000 0.250 21 K C -1.355 175.114 176.600 -0.219 0.000 0.948 21 K CA -0.493 55.671 56.287 -0.205 0.000 0.796 21 K CB 1.654 34.034 32.500 -0.200 0.000 1.216 21 K HN 0.577 nan 8.250 nan 0.000 0.432 22 E N 5.675 125.790 120.200 -0.141 0.000 2.001 22 E HA 0.105 4.465 4.350 0.017 0.000 0.279 22 E C 0.633 177.172 176.600 -0.102 0.000 1.045 22 E CA -0.126 56.208 56.400 -0.110 0.000 0.833 22 E CB 0.747 30.413 29.700 -0.057 0.000 1.077 22 E HN 0.503 nan 8.360 nan 0.000 0.397 23 L N 1.567 122.717 121.223 -0.122 0.000 2.313 23 L HA -0.013 4.337 4.340 0.017 0.000 0.214 23 L C 0.778 177.604 176.870 -0.074 0.000 1.119 23 L CA 0.480 55.258 54.840 -0.105 0.000 0.809 23 L CB -0.161 41.822 42.059 -0.126 0.000 0.933 23 L HN 0.445 nan 8.230 nan 0.000 0.449 24 S N -3.049 112.616 115.700 -0.058 0.000 2.627 24 S HA 0.281 4.761 4.470 0.017 0.000 0.268 24 S C 0.322 174.931 174.600 0.015 0.000 1.130 24 S CA -0.960 57.224 58.200 -0.027 0.000 0.819 24 S CB 1.280 64.460 63.200 -0.034 0.000 1.100 24 S HN -0.035 nan 8.310 nan 0.000 0.465 25 R N 0.994 121.521 120.500 0.045 0.000 2.198 25 R HA -0.189 4.161 4.340 0.017 0.000 0.258 25 R C 0.498 176.952 176.300 0.257 0.000 1.173 25 R CA 2.289 58.458 56.100 0.115 0.000 0.991 25 R CB -0.558 29.804 30.300 0.105 0.000 0.879 25 R HN 0.870 nan 8.270 nan 0.000 0.460 26 D N -1.877 118.620 120.400 0.162 0.000 2.556 26 D HA 0.067 4.717 4.640 0.017 0.000 0.237 26 D C -0.385 175.859 176.300 -0.093 0.000 1.296 26 D CA -0.143 53.902 54.000 0.074 0.000 0.807 26 D CB 0.251 41.062 40.800 0.019 0.000 1.084 26 D HN -0.153 nan 8.370 nan 0.000 0.510 27 V N 0.894 120.770 119.914 -0.064 0.000 2.444 27 V HA 0.570 4.700 4.120 0.017 0.000 0.294 27 V C -0.341 175.648 176.094 -0.175 0.000 1.022 27 V CA -0.626 61.599 62.300 -0.125 0.000 0.850 27 V CB 1.688 33.446 31.823 -0.108 0.000 0.992 27 V HN -0.050 nan 8.190 nan 0.000 0.426 28 R N 3.293 123.616 120.500 -0.294 0.000 2.854 28 R HA 0.773 5.123 4.340 0.017 0.000 0.271 28 R C -1.343 174.563 176.300 -0.657 0.000 0.996 28 R CA -0.734 55.055 56.100 -0.518 0.000 0.961 28 R CB 1.785 31.601 30.300 -0.807 0.000 1.182 28 R HN 0.547 nan 8.270 nan 0.000 0.479 29 L N 2.307 123.129 121.223 -0.668 0.000 2.342 29 L HA 0.578 4.928 4.340 0.017 0.000 0.276 29 L C -1.723 174.788 176.870 -0.598 0.000 0.997 29 L CA -0.247 54.287 54.840 -0.510 0.000 0.838 29 L CB 0.744 42.630 42.059 -0.289 0.000 1.224 29 L HN 0.451 nan 8.230 nan 0.000 0.416 30 F N 3.807 123.632 119.950 -0.208 0.000 2.436 30 F HA 0.590 5.127 4.527 0.016 0.000 0.340 30 F C 0.401 175.848 175.800 -0.589 0.000 1.113 30 F CA -0.623 57.114 58.000 -0.439 0.000 1.022 30 F CB 1.329 40.026 39.000 -0.505 0.000 1.128 30 F HN 0.395 nan 8.300 nan 0.000 0.466 31 R N 3.701 123.891 120.500 -0.516 0.000 2.246 31 R HA 0.542 4.892 4.340 0.017 0.000 0.332 31 R C -1.832 174.028 176.300 -0.734 0.000 0.974 31 R CA -0.344 55.458 56.100 -0.496 0.000 0.837 31 R CB 0.292 30.384 30.300 -0.346 0.000 1.145 31 R HN 0.492 nan 8.270 nan 0.000 0.467 32 F N 2.431 122.083 119.950 -0.497 0.000 2.421 32 F HA 0.327 4.863 4.527 0.016 0.000 0.337 32 F C 0.672 176.208 175.800 -0.440 0.000 1.105 32 F CA -0.608 57.046 58.000 -0.576 0.000 1.049 32 F CB 1.901 40.376 39.000 -0.875 0.000 1.139 32 F HN 0.480 nan 8.300 nan 0.000 0.479 33 S N 3.273 118.970 115.700 -0.004 0.000 2.586 33 S HA 0.741 5.221 4.470 0.017 0.000 0.274 33 S C -0.608 174.033 174.600 0.069 0.000 1.281 33 S CA -0.911 57.328 58.200 0.066 0.000 1.035 33 S CB 0.921 64.175 63.200 0.090 0.000 0.962 33 S HN 0.534 nan 8.310 nan 0.000 0.512 34 L N 2.615 123.867 121.223 0.049 0.000 2.379 34 L HA 0.403 4.753 4.340 0.017 0.000 0.269 34 L C -0.997 175.912 176.870 0.066 0.000 1.084 34 L CA -2.249 52.664 54.840 0.123 0.000 0.802 34 L CB 0.844 42.974 42.059 0.119 0.000 1.175 34 L HN 0.520 nan 8.230 nan 0.000 0.448 35 P HA -0.075 nan 4.420 nan 0.000 0.222 35 P C 0.122 177.451 177.300 0.049 0.000 1.147 35 P CA 0.752 63.906 63.100 0.090 0.000 0.790 35 P CB 0.331 32.105 31.700 0.124 0.000 0.780 36 S N 2.111 117.830 115.700 0.032 0.000 2.532 36 S HA 0.275 4.755 4.470 0.017 0.000 0.318 36 S C -1.708 172.883 174.600 -0.016 0.000 1.083 36 S CA -1.069 57.139 58.200 0.013 0.000 1.131 36 S CB 1.355 64.566 63.200 0.017 0.000 0.973 36 S HN 0.134 nan 8.310 nan 0.000 0.468 37 P HA -0.100 nan 4.420 nan 0.000 0.234 37 P C 0.247 177.517 177.300 -0.051 0.000 1.162 37 P CA 0.934 63.994 63.100 -0.067 0.000 0.759 37 P CB 0.002 31.677 31.700 -0.041 0.000 0.813 38 D N -2.534 117.850 120.400 -0.027 0.000 2.433 38 D HA 0.033 4.683 4.640 0.017 0.000 0.211 38 D C 0.464 176.758 176.300 -0.010 0.000 1.114 38 D CA 0.011 54.002 54.000 -0.014 0.000 0.837 38 D CB -0.108 40.690 40.800 -0.005 0.000 0.984 38 D HN 0.185 nan 8.370 nan 0.000 0.505 39 Q N 0.458 120.250 119.800 -0.013 0.000 2.215 39 Q HA 0.535 4.885 4.340 0.017 0.000 0.256 39 Q C -0.015 175.990 176.000 0.009 0.000 0.972 39 Q CA -1.106 54.696 55.803 -0.001 0.000 0.889 39 Q CB 3.004 31.746 28.738 0.007 0.000 1.281 39 Q HN 0.120 nan 8.270 nan 0.000 0.456 40 V N -0.985 118.940 119.914 0.017 0.000 2.975 40 V HA 0.529 4.659 4.120 0.017 0.000 0.318 40 V C -0.605 175.507 176.094 0.030 0.000 1.077 40 V CA -1.159 61.161 62.300 0.034 0.000 1.000 40 V CB 1.255 33.094 31.823 0.026 0.000 1.066 40 V HN 0.624 nan 8.190 nan 0.000 0.452 41 L N 3.452 124.698 121.223 0.039 0.000 2.282 41 L HA 0.662 5.012 4.340 0.017 0.000 0.287 41 L C 0.996 177.842 176.870 -0.040 0.000 1.075 41 L CA 0.483 55.310 54.840 -0.021 0.000 0.839 41 L CB 0.293 42.311 42.059 -0.069 0.000 1.219 41 L HN 0.978 nan 8.230 nan 0.000 0.434 42 G N 5.722 114.495 108.800 -0.045 0.000 3.102 42 G HA2 0.211 4.181 3.960 0.017 0.000 0.264 42 G HA3 0.211 4.181 3.960 0.017 0.000 0.264 42 G C -0.236 174.623 174.900 -0.068 0.000 0.788 42 G CA -0.380 44.693 45.100 -0.046 0.000 2.029 42 G HN 0.466 nan 8.290 nan 0.000 0.608 43 L N 3.994 125.171 121.223 -0.076 0.000 2.295 43 L HA 0.388 4.738 4.340 0.017 0.000 0.288 43 L C -1.691 175.135 176.870 -0.074 0.000 1.079 43 L CA -2.911 51.872 54.840 -0.095 0.000 0.830 43 L CB 0.780 42.772 42.059 -0.112 0.000 1.200 43 L HN 0.151 nan 8.230 nan 0.000 0.438 44 P HA 0.045 nan 4.420 nan 0.000 0.268 44 P C -0.274 176.993 177.300 -0.055 0.000 1.204 44 P CA -0.445 62.617 63.100 -0.063 0.000 0.768 44 P CB 0.506 32.167 31.700 -0.065 0.000 0.842 45 I N 1.912 122.459 120.570 -0.037 0.000 2.741 45 I HA 0.060 4.240 4.170 0.017 0.000 0.288 45 I C 1.840 177.958 176.117 0.001 0.000 1.192 45 I CA 1.095 62.385 61.300 -0.015 0.000 1.426 45 I CB -1.331 36.688 38.000 0.032 0.000 1.367 45 I HN 0.879 nan 8.210 nan 0.000 0.563 46 G N 5.349 114.128 108.800 -0.036 0.000 2.201 46 G HA2 -0.211 3.759 3.960 0.017 0.000 0.212 46 G HA3 -0.211 3.759 3.960 0.017 0.000 0.212 46 G C 0.359 175.217 174.900 -0.069 0.000 0.994 46 G CA -0.314 44.780 45.100 -0.011 0.000 0.644 46 G HN 0.531 nan 8.290 nan 0.000 0.508 47 K N 0.552 120.900 120.400 -0.087 0.000 2.295 47 K HA 0.754 5.084 4.320 0.017 0.000 0.239 47 K C 0.231 176.783 176.600 -0.081 0.000 0.991 47 K CA -0.840 55.393 56.287 -0.089 0.000 0.845 47 K CB 1.243 33.662 32.500 -0.135 0.000 1.197 47 K HN 0.490 nan 8.250 nan 0.000 0.441 48 H N -0.279 118.645 119.070 -0.244 0.000 2.869 48 H HA 0.613 5.179 4.556 0.018 0.000 0.342 48 H C -0.594 174.555 175.328 -0.299 0.000 1.250 48 H CA -1.078 54.819 56.048 -0.251 0.000 1.217 48 H CB 0.917 30.524 29.762 -0.259 0.000 1.917 48 H HN 0.616 nan 8.280 nan 0.000 0.586 49 I N -1.966 118.498 120.570 -0.177 0.000 2.957 49 I HA 0.592 4.772 4.170 0.017 0.000 0.310 49 I C -1.638 174.424 176.117 -0.092 0.000 1.063 49 I CA -1.048 60.108 61.300 -0.241 0.000 1.033 49 I CB 2.317 40.197 38.000 -0.199 0.000 1.230 49 I HN 0.155 nan 8.210 nan 0.000 0.447 50 F N 3.003 122.964 119.950 0.020 0.000 2.467 50 F HA 0.516 5.052 4.527 0.016 0.000 0.336 50 F C -0.089 175.747 175.800 0.060 0.000 1.123 50 F CA -1.051 57.001 58.000 0.086 0.000 0.964 50 F CB 2.024 41.049 39.000 0.041 0.000 1.136 50 F HN 0.120 nan 8.300 nan 0.000 0.447 51 V N 4.175 124.295 119.914 0.344 0.000 2.353 51 V HA 0.196 4.326 4.120 0.017 0.000 0.264 51 V C -0.205 175.977 176.094 0.145 0.000 1.049 51 V CA -0.572 61.806 62.300 0.130 0.000 0.896 51 V CB 0.288 32.100 31.823 -0.018 0.000 1.025 51 V HN 0.830 nan 8.190 nan 0.000 0.475 52 C N 4.474 123.829 119.300 0.093 0.000 2.405 52 C HA 0.949 5.419 4.460 0.017 0.000 0.365 52 C C 0.586 175.621 174.990 0.075 0.000 1.233 52 C CA -0.513 58.538 59.018 0.054 0.000 2.230 52 C CB 0.315 28.064 27.740 0.015 0.000 2.443 52 C HN 1.020 nan 8.230 nan 0.000 0.556 53 A N 1.369 124.225 122.820 0.060 0.000 2.594 53 A HA 0.707 5.037 4.320 0.017 0.000 0.296 53 A C -0.619 176.927 177.584 -0.062 0.000 1.056 53 A CA -0.424 51.653 52.037 0.066 0.000 0.693 53 A CB 0.624 19.797 19.000 0.287 0.000 1.278 53 A HN 0.761 nan 8.150 nan 0.000 0.408 54 T N 1.929 116.418 114.554 -0.108 0.000 2.762 54 T HA 0.527 4.887 4.350 0.017 0.000 0.303 54 T C -0.135 174.419 174.700 -0.242 0.000 0.977 54 T CA 0.085 62.107 62.100 -0.130 0.000 0.961 54 T CB 0.218 69.039 68.868 -0.078 0.000 0.944 54 T HN 0.585 nan 8.240 nan 0.000 0.481 55 I N 3.192 123.614 120.570 -0.246 0.000 2.378 55 I HA 0.331 4.511 4.170 0.017 0.000 0.291 55 I C 0.427 176.459 176.117 -0.141 0.000 0.992 55 I CA -0.245 60.884 61.300 -0.286 0.000 1.154 55 I CB 0.718 38.529 38.000 -0.317 0.000 1.315 55 I HN 0.826 nan 8.210 nan 0.000 0.448 56 E N 4.109 124.241 120.200 -0.113 0.000 3.182 56 E HA -0.287 4.073 4.350 0.017 0.000 0.399 56 E C 0.953 177.522 176.600 -0.052 0.000 1.476 56 E CA 1.579 57.943 56.400 -0.060 0.000 1.220 56 E CB -1.458 28.218 29.700 -0.040 0.000 1.538 56 E HN 0.840 nan 8.360 nan 0.000 0.480 57 G N 0.645 109.418 108.800 -0.044 0.000 2.945 57 G HA2 0.176 4.146 3.960 0.017 0.000 0.225 57 G HA3 0.176 4.146 3.960 0.017 0.000 0.225 57 G C -0.087 174.789 174.900 -0.039 0.000 1.046 57 G CA 0.235 45.313 45.100 -0.036 0.000 0.842 57 G HN 0.081 nan 8.290 nan 0.000 0.543 58 K N 0.627 120.999 120.400 -0.047 0.000 2.259 58 K HA 0.550 4.880 4.320 0.017 0.000 0.249 58 K C -1.266 175.298 176.600 -0.060 0.000 0.942 58 K CA -0.930 55.329 56.287 -0.046 0.000 0.816 58 K CB 2.250 34.728 32.500 -0.037 0.000 1.155 58 K HN 0.016 nan 8.250 nan 0.000 0.428 59 L N 4.855 126.045 121.223 -0.056 0.000 2.315 59 L HA 0.228 4.578 4.340 0.017 0.000 0.283 59 L C -0.592 176.240 176.870 -0.064 0.000 1.089 59 L CA -0.132 54.672 54.840 -0.060 0.000 0.833 59 L CB 0.458 42.484 42.059 -0.055 0.000 1.170 59 L HN 0.676 nan 8.230 nan 0.000 0.442 60 C N 7.065 126.330 119.300 -0.058 0.000 2.401 60 C HA 0.613 5.083 4.460 0.017 0.000 0.365 60 C C 0.032 174.986 174.990 -0.060 0.000 1.250 60 C CA -0.787 58.203 59.018 -0.047 0.000 2.131 60 C CB 0.156 27.888 27.740 -0.013 0.000 2.445 60 C HN 0.896 nan 8.230 nan 0.000 0.550 61 M N 5.327 124.856 119.600 -0.118 0.000 2.142 61 M HA 0.419 4.909 4.480 0.017 0.000 0.299 61 M C -0.623 175.576 176.300 -0.168 0.000 0.960 61 M CA -0.266 54.892 55.300 -0.237 0.000 0.920 61 M CB 1.757 34.021 32.600 -0.560 0.000 1.541 61 M HN 0.676 nan 8.290 nan 0.000 0.429 62 R N 1.349 121.884 120.500 0.058 0.000 2.686 62 R HA 0.790 5.139 4.340 0.017 0.000 0.286 62 R C -0.846 175.650 176.300 0.326 0.000 0.969 62 R CA -0.257 55.920 56.100 0.128 0.000 0.898 62 R CB 2.175 32.573 30.300 0.163 0.000 1.183 62 R HN 0.803 nan 8.270 nan 0.000 0.456 63 A N 2.589 125.501 122.820 0.154 0.000 2.316 63 A HA 0.617 4.947 4.320 0.017 0.000 0.284 63 A C -1.302 176.068 177.584 -0.358 0.000 1.115 63 A CA -0.003 52.106 52.037 0.120 0.000 0.812 63 A CB 0.340 19.303 19.000 -0.061 0.000 1.064 63 A HN 0.660 nan 8.150 nan 0.000 0.489 64 Y N -0.550 119.789 120.300 0.065 0.000 2.482 64 Y HA 0.410 4.970 4.550 0.017 0.000 0.334 64 Y C -0.111 175.792 175.900 0.004 0.000 1.091 64 Y CA -0.490 57.625 58.100 0.025 0.000 1.027 64 Y CB 2.559 41.056 38.460 0.062 0.000 1.306 64 Y HN 0.566 nan 8.280 nan 0.000 0.446 65 T N 5.085 119.707 114.554 0.112 0.000 2.842 65 T HA 0.353 4.713 4.350 0.017 0.000 0.308 65 T C -2.761 171.996 174.700 0.095 0.000 1.041 65 T CA -1.660 60.466 62.100 0.044 0.000 0.964 65 T CB 0.952 69.780 68.868 -0.067 0.000 0.972 65 T HN 0.169 nan 8.240 nan 0.000 0.460 66 P HA 0.034 nan 4.420 nan 0.000 0.266 66 P C 1.007 178.409 177.300 0.170 0.000 1.186 66 P CA 0.015 63.222 63.100 0.179 0.000 0.767 66 P CB 0.482 32.297 31.700 0.193 0.000 0.820 67 T N -2.886 111.773 114.554 0.175 0.000 3.086 67 T HA 0.092 4.452 4.350 0.017 0.000 0.250 67 T C 0.735 175.577 174.700 0.236 0.000 1.074 67 T CA -0.225 61.983 62.100 0.180 0.000 0.988 67 T CB -0.411 68.467 68.868 0.015 0.000 0.988 67 T HN 0.449 nan 8.240 nan 0.000 0.530 68 S N 2.153 117.978 115.700 0.208 0.000 2.632 68 S HA 0.622 5.102 4.470 0.017 0.000 0.271 68 S C 0.393 175.099 174.600 0.177 0.000 1.260 68 S CA -1.103 57.212 58.200 0.192 0.000 1.010 68 S CB 0.401 63.715 63.200 0.190 0.000 0.965 68 S HN 0.113 nan 8.310 nan 0.000 0.534 69 M N 1.908 121.600 119.600 0.154 0.000 2.252 69 M HA 0.042 4.532 4.480 0.017 0.000 0.329 69 M C 1.584 177.938 176.300 0.091 0.000 1.101 69 M CA -0.245 55.124 55.300 0.116 0.000 1.117 69 M CB 0.163 32.823 32.600 0.100 0.000 1.563 69 M HN 0.763 nan 8.290 nan 0.000 0.445 70 V N 2.764 122.712 119.914 0.056 0.000 2.568 70 V HA -0.253 3.877 4.120 0.017 0.000 0.253 70 V C 1.395 177.511 176.094 0.037 0.000 1.072 70 V CA 2.724 65.045 62.300 0.035 0.000 1.084 70 V CB -0.653 31.173 31.823 0.006 0.000 0.676 70 V HN 0.990 nan 8.190 nan 0.000 0.469 71 D N -1.626 118.800 120.400 0.042 0.000 2.328 71 D HA -0.017 4.633 4.640 0.017 0.000 0.221 71 D C 0.709 177.044 176.300 0.058 0.000 1.072 71 D CA -0.172 53.852 54.000 0.040 0.000 0.850 71 D CB -0.235 40.584 40.800 0.032 0.000 0.922 71 D HN 0.285 nan 8.370 nan 0.000 0.516 72 E N 1.446 121.695 120.200 0.082 0.000 2.341 72 E HA 0.020 4.380 4.350 0.017 0.000 0.256 72 E C 0.228 176.886 176.600 0.097 0.000 1.125 72 E CA -0.108 56.355 56.400 0.106 0.000 0.939 72 E CB 0.395 30.181 29.700 0.144 0.000 0.991 72 E HN 0.385 nan 8.360 nan 0.000 0.458 73 I N 2.121 122.738 120.570 0.077 0.000 2.416 73 I HA 0.134 4.314 4.170 0.017 0.000 0.288 73 I C 1.645 177.754 176.117 -0.014 0.000 1.051 73 I CA 0.332 61.655 61.300 0.038 0.000 1.375 73 I CB 0.320 38.336 38.000 0.027 0.000 1.407 73 I HN 0.714 nan 8.210 nan 0.000 0.516 74 G N 5.834 114.569 108.800 -0.109 0.000 2.336 74 G HA2 -0.227 3.742 3.960 0.017 0.000 0.233 74 G HA3 -0.227 3.742 3.960 0.017 0.000 0.233 74 G C 0.051 174.574 174.900 -0.629 0.000 1.053 74 G CA 0.207 45.063 45.100 -0.406 0.000 0.625 74 G HN 0.750 nan 8.290 nan 0.000 0.511 75 H N -0.675 118.439 119.070 0.073 0.000 3.008 75 H HA 0.703 5.269 4.556 0.016 0.000 0.354 75 H C -0.513 174.894 175.328 0.131 0.000 1.252 75 H CA -0.651 55.419 56.048 0.035 0.000 1.117 75 H CB 1.140 30.857 29.762 -0.075 0.000 1.857 75 H HN 0.688 nan 8.280 nan 0.000 0.547 76 F N -1.216 118.874 119.950 0.234 0.000 2.576 76 F HA 0.701 5.238 4.527 0.016 0.000 0.313 76 F C -1.273 174.656 175.800 0.214 0.000 1.078 76 F CA -0.996 57.115 58.000 0.185 0.000 0.921 76 F CB 1.610 40.700 39.000 0.150 0.000 1.232 76 F HN 0.261 nan 8.300 nan 0.000 0.459 77 D N 2.997 123.565 120.400 0.280 0.000 2.252 77 D HA 0.592 5.242 4.640 0.017 0.000 0.245 77 D C -0.766 175.715 176.300 0.303 0.000 1.009 77 D CA -0.222 53.885 54.000 0.178 0.000 0.870 77 D CB 2.652 43.490 40.800 0.063 0.000 1.251 77 D HN 0.555 nan 8.370 nan 0.000 0.460 78 L N 1.472 122.872 121.223 0.295 0.000 2.356 78 L HA 0.353 4.703 4.340 0.017 0.000 0.277 78 L C -0.753 176.206 176.870 0.149 0.000 0.996 78 L CA -1.051 53.969 54.840 0.299 0.000 0.822 78 L CB 1.995 44.305 42.059 0.418 0.000 1.256 78 L HN 0.068 nan 8.230 nan 0.000 0.413 79 L N 4.819 126.088 121.223 0.077 0.000 2.259 79 L HA 0.421 4.771 4.340 0.017 0.000 0.288 79 L C -0.529 176.360 176.870 0.032 0.000 1.051 79 L CA -0.013 54.810 54.840 -0.029 0.000 0.824 79 L CB 1.194 43.212 42.059 -0.068 0.000 1.206 79 L HN 0.262 nan 8.230 nan 0.000 0.429 80 V N 4.603 124.515 119.914 -0.002 0.000 2.417 80 V HA 0.416 4.546 4.120 0.017 0.000 0.291 80 V C -0.123 175.936 176.094 -0.058 0.000 1.024 80 V CA -0.932 61.419 62.300 0.085 0.000 0.861 80 V CB 1.645 33.684 31.823 0.359 0.000 0.985 80 V HN 0.594 nan 8.190 nan 0.000 0.436 81 K N 4.734 125.062 120.400 -0.120 0.000 2.267 81 K HA 0.429 4.759 4.320 0.017 0.000 0.282 81 K C -0.848 175.530 176.600 -0.371 0.000 1.078 81 K CA -0.201 55.947 56.287 -0.232 0.000 0.903 81 K CB 0.908 33.257 32.500 -0.252 0.000 1.111 81 K HN 0.437 nan 8.250 nan 0.000 0.475 82 V N 6.271 125.975 119.914 -0.350 0.000 2.470 82 V HA 0.086 4.216 4.120 0.017 0.000 0.276 82 V C -0.227 175.565 176.094 -0.503 0.000 1.040 82 V CA -0.441 61.571 62.300 -0.481 0.000 1.008 82 V CB -0.011 31.419 31.823 -0.655 0.000 0.990 82 V HN 0.574 nan 8.190 nan 0.000 0.477 83 Y N 5.599 125.698 120.300 -0.335 0.000 2.724 83 Y HA 0.408 4.968 4.550 0.016 0.000 0.332 83 Y C 0.406 176.239 175.900 -0.111 0.000 1.276 83 Y CA -1.682 56.288 58.100 -0.216 0.000 1.597 83 Y CB -0.854 37.524 38.460 -0.136 0.000 1.584 83 Y HN 0.462 nan 8.280 nan 0.000 0.478 84 F N 1.437 121.507 119.950 0.201 0.000 2.586 84 F HA 0.088 4.625 4.527 0.016 0.000 0.335 84 F C 1.018 176.893 175.800 0.124 0.000 1.210 84 F CA -0.624 57.460 58.000 0.140 0.000 1.359 84 F CB 0.467 39.533 39.000 0.110 0.000 1.142 84 F HN 0.215 nan 8.300 nan 0.000 0.606 85 K N 0.049 120.652 120.400 0.338 0.000 2.098 85 K HA 0.410 4.740 4.320 0.017 0.000 0.258 85 K C -0.301 176.403 176.600 0.174 0.000 0.973 85 K CA -0.684 55.730 56.287 0.212 0.000 0.898 85 K CB 0.900 33.497 32.500 0.163 0.000 1.057 85 K HN 0.650 nan 8.250 nan 0.000 0.447 86 N N 0.215 118.998 118.700 0.139 0.000 2.814 86 N HA -0.149 4.601 4.740 0.017 0.000 0.247 86 N C -0.642 174.942 175.510 0.123 0.000 1.089 86 N CA 0.913 54.023 53.050 0.101 0.000 0.682 86 N CB -0.371 38.155 38.487 0.065 0.000 0.970 86 N HN 0.829 nan 8.380 nan 0.000 0.554 87 E N -1.299 119.001 120.200 0.167 0.000 2.614 87 E HA 0.081 4.441 4.350 0.017 0.000 0.201 87 E C -0.544 176.204 176.600 0.247 0.000 0.889 87 E CA 0.016 56.539 56.400 0.204 0.000 1.564 87 E CB 0.503 30.362 29.700 0.264 0.000 1.623 87 E HN 0.472 nan 8.360 nan 0.000 0.898 88 H N 1.293 120.429 119.070 0.110 0.000 2.589 88 H HA 0.191 4.755 4.556 0.014 0.000 0.351 88 H C -1.772 173.577 175.328 0.035 0.000 1.074 88 H CA -1.716 54.398 56.048 0.110 0.000 1.203 88 H CB 2.149 32.063 29.762 0.252 0.000 1.558 88 H HN -0.194 nan 8.280 nan 0.000 0.522 89 P HA -0.254 nan 4.420 nan 0.000 0.217 89 P C 0.591 177.802 177.300 -0.147 0.000 1.162 89 P CA 1.783 64.803 63.100 -0.133 0.000 0.901 89 P CB 0.484 32.067 31.700 -0.196 0.000 0.793 90 K N -1.945 118.289 120.400 -0.276 0.000 2.305 90 K HA 0.050 4.380 4.320 0.017 0.000 0.199 90 K C 0.256 176.448 176.600 -0.680 0.000 1.047 90 K CA 0.599 56.536 56.287 -0.583 0.000 0.976 90 K CB -0.028 31.910 32.500 -0.936 0.000 0.765 90 K HN 0.203 nan 8.250 nan 0.000 0.474 91 F N 0.832 120.835 119.950 0.089 0.000 2.622 91 F HA 0.246 4.781 4.527 0.013 0.000 0.338 91 F C -1.901 173.938 175.800 0.064 0.000 1.334 91 F CA -2.331 55.693 58.000 0.040 0.000 1.179 91 F CB 1.114 40.091 39.000 -0.039 0.000 1.471 91 F HN -0.156 nan 8.300 nan 0.000 0.576 92 P HA -0.167 nan 4.420 nan 0.000 0.217 92 P C 0.570 177.948 177.300 0.130 0.000 1.150 92 P CA 1.488 64.660 63.100 0.121 0.000 0.832 92 P CB 0.218 31.956 31.700 0.063 0.000 0.787 93 N N -0.536 118.243 118.700 0.131 0.000 2.313 93 N HA 0.171 4.921 4.740 0.017 0.000 0.207 93 N C 1.094 176.690 175.510 0.143 0.000 1.141 93 N CA 0.389 53.512 53.050 0.122 0.000 0.830 93 N CB -0.760 37.786 38.487 0.098 0.000 1.008 93 N HN 0.202 nan 8.380 nan 0.000 0.481 94 G N -0.603 108.294 108.800 0.162 0.000 2.601 94 G HA2 -0.073 3.897 3.960 0.017 0.000 0.252 94 G HA3 -0.073 3.897 3.960 0.017 0.000 0.252 94 G C -0.017 174.955 174.900 0.121 0.000 1.294 94 G CA -0.332 44.861 45.100 0.154 0.000 0.912 94 G HN 0.713 nan 8.290 nan 0.000 0.574 95 G N -1.672 107.227 108.800 0.165 0.000 2.367 95 G HA2 0.667 4.637 3.960 0.017 0.000 0.314 95 G HA3 0.667 4.637 3.960 0.017 0.000 0.314 95 G C 0.842 175.839 174.900 0.162 0.000 1.130 95 G CA 0.346 45.556 45.100 0.184 0.000 0.864 95 G HN 1.019 nan 8.290 nan 0.000 0.486 96 L N 2.709 124.015 121.223 0.138 0.000 1.938 96 L HA 0.082 4.432 4.340 0.017 0.000 0.212 96 L C 2.774 179.743 176.870 0.165 0.000 1.085 96 L CA 1.907 56.822 54.840 0.125 0.000 0.760 96 L CB -0.609 41.503 42.059 0.088 0.000 0.888 96 L HN 0.585 nan 8.230 nan 0.000 0.433 97 M N -0.731 118.973 119.600 0.173 0.000 2.202 97 M HA -0.176 4.314 4.480 0.017 0.000 0.262 97 M C 2.084 178.503 176.300 0.198 0.000 1.063 97 M CA 2.427 57.865 55.300 0.230 0.000 1.097 97 M CB -0.782 31.966 32.600 0.245 0.000 1.382 97 M HN 0.581 nan 8.290 nan 0.000 0.413 98 T N -2.239 112.410 114.554 0.158 0.000 2.821 98 T HA -0.137 4.222 4.350 0.017 0.000 0.267 98 T C 1.754 176.515 174.700 0.103 0.000 1.046 98 T CA 1.474 63.631 62.100 0.095 0.000 1.139 98 T CB -0.552 68.320 68.868 0.006 0.000 0.871 98 T HN 0.580 nan 8.240 nan 0.000 0.454 99 Q N -0.591 119.304 119.800 0.158 0.000 2.187 99 Q HA 0.004 4.354 4.340 0.017 0.000 0.199 99 Q C 2.034 178.159 176.000 0.209 0.000 0.957 99 Q CA 0.942 56.866 55.803 0.202 0.000 0.857 99 Q CB -0.287 28.587 28.738 0.227 0.000 0.929 99 Q HN 0.630 nan 8.270 nan 0.000 0.453 100 Y N 1.589 121.929 120.300 0.066 0.000 2.114 100 Y HA -0.209 4.350 4.550 0.016 0.000 0.284 100 Y C 1.715 177.616 175.900 0.001 0.000 1.143 100 Y CA 1.353 59.475 58.100 0.037 0.000 1.135 100 Y CB -0.458 38.016 38.460 0.024 0.000 0.980 100 Y HN 0.000 nan 8.280 nan 0.000 0.499 101 L N -0.046 120.993 121.223 -0.307 0.000 2.141 101 L HA -0.172 4.178 4.340 0.017 0.000 0.209 101 L C 2.126 178.814 176.870 -0.304 0.000 1.094 101 L CA 1.679 56.197 54.840 -0.538 0.000 0.763 101 L CB -0.567 41.122 42.059 -0.616 0.000 0.908 101 L HN 0.164 nan 8.230 nan 0.000 0.437 102 D N -0.758 119.632 120.400 -0.016 0.000 2.312 102 D HA -0.110 4.540 4.640 0.017 0.000 0.211 102 D C 2.152 178.515 176.300 0.104 0.000 0.964 102 D CA 0.732 54.831 54.000 0.166 0.000 0.877 102 D CB 0.294 41.249 40.800 0.259 0.000 0.924 102 D HN 0.058 nan 8.370 nan 0.000 0.515 103 S N -0.683 115.044 115.700 0.046 0.000 2.470 103 S HA 0.128 4.608 4.470 0.017 0.000 0.225 103 S C 0.894 175.499 174.600 0.008 0.000 1.006 103 S CA -0.208 58.029 58.200 0.062 0.000 0.934 103 S CB 0.228 63.505 63.200 0.128 0.000 0.778 103 S HN 0.269 nan 8.310 nan 0.000 0.517 104 L N 4.031 125.194 121.223 -0.100 0.000 2.455 104 L HA 0.184 4.534 4.340 0.017 0.000 0.272 104 L C -2.151 174.691 176.870 -0.047 0.000 1.174 104 L CA -1.269 53.506 54.840 -0.107 0.000 0.869 104 L CB 0.071 41.983 42.059 -0.245 0.000 1.130 104 L HN 0.055 nan 8.230 nan 0.000 0.474 105 P HA 0.112 nan 4.420 nan 0.000 0.282 105 P C -0.581 176.698 177.300 -0.035 0.000 1.249 105 P CA -0.452 62.641 63.100 -0.011 0.000 0.806 105 P CB 1.605 33.308 31.700 0.005 0.000 0.984 106 V N -0.005 119.881 119.914 -0.045 0.000 2.529 106 V HA 0.542 4.672 4.120 0.017 0.000 0.292 106 V C 1.070 177.122 176.094 -0.069 0.000 1.028 106 V CA 1.121 63.374 62.300 -0.078 0.000 1.074 106 V CB -0.318 31.450 31.823 -0.092 0.000 0.958 106 V HN 0.993 nan 8.190 nan 0.000 0.481 107 G N 3.065 111.806 108.800 -0.098 0.000 2.624 107 G HA2 -0.142 3.828 3.960 0.017 0.000 0.190 107 G HA3 -0.142 3.828 3.960 0.017 0.000 0.190 107 G C 0.377 175.216 174.900 -0.102 0.000 1.008 107 G CA 0.025 45.072 45.100 -0.089 0.000 0.731 107 G HN 1.080 nan 8.290 nan 0.000 0.478 108 S N 0.354 116.016 115.700 -0.062 0.000 2.584 108 S HA 0.581 5.061 4.470 0.017 0.000 0.270 108 S C -0.381 174.180 174.600 -0.064 0.000 1.346 108 S CA 0.124 58.334 58.200 0.018 0.000 1.018 108 S CB 0.604 63.821 63.200 0.028 0.000 0.899 108 S HN 0.293 nan 8.310 nan 0.000 0.542 109 Y N 0.548 120.871 120.300 0.038 0.000 2.387 109 Y HA 0.566 5.126 4.550 0.017 0.000 0.330 109 Y C 0.341 176.330 175.900 0.150 0.000 1.133 109 Y CA -0.766 57.370 58.100 0.060 0.000 1.152 109 Y CB 0.790 39.197 38.460 -0.089 0.000 1.215 109 Y HN 0.346 nan 8.280 nan 0.000 0.466 110 I N 2.057 122.817 120.570 0.317 0.000 2.934 110 I HA 0.256 4.436 4.170 0.017 0.000 0.306 110 I C -1.031 175.217 176.117 0.217 0.000 1.110 110 I CA -1.144 60.259 61.300 0.172 0.000 1.019 110 I CB 2.271 40.203 38.000 -0.112 0.000 1.227 110 I HN 0.588 nan 8.210 nan 0.000 0.434 111 D N 4.237 124.684 120.400 0.078 0.000 2.453 111 D HA 0.317 4.966 4.640 0.017 0.000 0.238 111 D C -0.395 175.906 176.300 0.002 0.000 1.088 111 D CA -0.103 53.896 54.000 -0.003 0.000 0.854 111 D CB 2.330 43.081 40.800 -0.083 0.000 1.076 111 D HN 0.264 nan 8.370 nan 0.000 0.533 112 V N 0.321 120.239 119.914 0.005 0.000 2.407 112 V HA 0.453 4.583 4.120 0.017 0.000 0.278 112 V C 0.059 176.145 176.094 -0.013 0.000 1.037 112 V CA -0.648 61.643 62.300 -0.016 0.000 0.900 112 V CB 1.729 33.501 31.823 -0.086 0.000 0.983 112 V HN 0.274 nan 8.190 nan 0.000 0.459 113 K N 3.542 123.963 120.400 0.034 0.000 2.206 113 K HA 0.809 5.139 4.320 0.017 0.000 0.264 113 K C -0.058 176.510 176.600 -0.053 0.000 0.967 113 K CA 0.076 56.385 56.287 0.036 0.000 0.844 113 K CB 1.580 34.168 32.500 0.147 0.000 1.099 113 K HN 1.203 nan 8.250 nan 0.000 0.441 114 G N 3.129 111.866 108.800 -0.104 0.000 2.559 114 G HA2 0.372 4.342 3.960 0.017 0.000 0.291 114 G HA3 0.372 4.342 3.960 0.017 0.000 0.291 114 G C -3.101 171.710 174.900 -0.149 0.000 1.424 114 G CA -0.876 44.107 45.100 -0.196 0.000 0.786 114 G HN 0.483 nan 8.290 nan 0.000 0.485 115 P HA 0.600 nan 4.420 nan 0.000 0.296 115 P C -0.897 176.217 177.300 -0.310 0.000 1.306 115 P CA -0.481 62.474 63.100 -0.242 0.000 0.818 115 P CB 1.968 33.562 31.700 -0.177 0.000 0.969 116 L N 1.784 122.678 121.223 -0.548 0.000 2.331 116 L HA 0.901 5.251 4.340 0.017 0.000 0.268 116 L C 1.097 177.610 176.870 -0.594 0.000 1.015 116 L CA -0.237 54.224 54.840 -0.631 0.000 0.807 116 L CB 0.448 41.901 42.059 -1.010 0.000 1.293 116 L HN 0.851 nan 8.230 nan 0.000 0.451 117 G N -0.097 108.534 108.800 -0.282 0.000 2.355 117 G HA2 0.114 4.084 3.960 0.017 0.000 0.619 117 G HA3 0.114 4.084 3.960 0.017 0.000 0.619 117 G C -0.506 174.396 174.900 0.004 0.000 1.337 117 G CA 0.062 45.119 45.100 -0.073 0.000 0.993 117 G HN 1.032 nan 8.290 nan 0.000 0.599 118 H N -2.689 116.450 119.070 0.114 0.000 3.440 118 H HA 0.611 5.177 4.556 0.016 0.000 0.259 118 H C 0.530 175.925 175.328 0.112 0.000 1.120 118 H CA 0.325 56.422 56.048 0.082 0.000 1.191 118 H CB 0.326 30.123 29.762 0.059 0.000 1.537 118 H HN 0.530 nan 8.280 nan 0.000 0.547 119 V N 1.186 121.119 119.914 0.033 0.000 2.547 119 V HA 0.379 4.509 4.120 0.017 0.000 0.299 119 V C -0.290 175.911 176.094 0.179 0.000 1.040 119 V CA -0.703 61.728 62.300 0.219 0.000 0.913 119 V CB 1.964 34.003 31.823 0.360 0.000 0.992 119 V HN 0.511 nan 8.190 nan 0.000 0.449 120 E N 2.346 122.664 120.200 0.196 0.000 2.321 120 E HA 0.322 4.682 4.350 0.017 0.000 0.281 120 E C -2.134 174.482 176.600 0.028 0.000 0.910 120 E CA -0.676 55.776 56.400 0.085 0.000 0.770 120 E CB 1.950 31.665 29.700 0.026 0.000 1.225 120 E HN 0.653 nan 8.360 nan 0.000 0.417 121 Y N 4.811 124.972 120.300 -0.232 0.000 2.804 121 Y HA 0.165 4.726 4.550 0.018 0.000 0.330 121 Y C 1.089 176.782 175.900 -0.345 0.000 1.092 121 Y CA -0.097 57.684 58.100 -0.532 0.000 1.315 121 Y CB 0.379 38.518 38.460 -0.534 0.000 1.188 121 Y HN 0.642 nan 8.280 nan 0.000 0.512 122 T N -0.275 113.958 114.554 -0.535 0.000 2.897 122 T HA 0.110 4.470 4.350 0.017 0.000 0.271 122 T C 1.236 175.603 174.700 -0.556 0.000 1.084 122 T CA 1.498 63.341 62.100 -0.429 0.000 1.123 122 T CB -0.062 68.653 68.868 -0.257 0.000 0.865 122 T HN 0.747 nan 8.240 nan 0.000 0.496 123 G N 0.692 108.911 108.800 -0.969 0.000 4.169 123 G HA2 0.253 4.223 3.960 0.017 0.000 0.120 123 G HA3 0.253 4.223 3.960 0.017 0.000 0.120 123 G C -0.587 173.911 174.900 -0.670 0.000 1.133 123 G CA -0.851 43.826 45.100 -0.704 0.000 1.098 123 G HN 0.383 nan 8.290 nan 0.000 0.379 124 R N 0.692 120.940 120.500 -0.420 0.000 2.472 124 R HA 0.492 4.842 4.340 0.017 0.000 0.294 124 R C 0.855 177.139 176.300 -0.028 0.000 1.243 124 R CA 0.085 56.099 56.100 -0.143 0.000 1.023 124 R CB 1.389 31.630 30.300 -0.099 0.000 1.157 124 R HN 1.211 nan 8.270 nan 0.000 0.530 125 G N 1.687 110.624 108.800 0.227 0.000 2.382 125 G HA2 -0.401 3.569 3.960 0.017 0.000 0.259 125 G HA3 -0.401 3.569 3.960 0.017 0.000 0.259 125 G C 0.351 175.485 174.900 0.389 0.000 1.009 125 G CA 0.860 46.175 45.100 0.359 0.000 0.625 125 G HN 0.613 nan 8.290 nan 0.000 0.541 126 S N 0.211 115.948 115.700 0.061 0.000 2.560 126 S HA 0.634 5.114 4.470 0.017 0.000 0.284 126 S C -0.336 174.212 174.600 -0.087 0.000 1.327 126 S CA 0.045 58.246 58.200 0.003 0.000 1.055 126 S CB 1.273 64.380 63.200 -0.156 0.000 0.868 126 S HN 0.541 nan 8.310 nan 0.000 0.506 127 F N -0.309 119.679 119.950 0.063 0.000 2.626 127 F HA 0.564 5.102 4.527 0.018 0.000 0.311 127 F C -0.702 175.132 175.800 0.056 0.000 1.088 127 F CA -1.043 57.021 58.000 0.108 0.000 0.949 127 F CB 2.259 41.342 39.000 0.138 0.000 1.322 127 F HN 0.373 nan 8.300 nan 0.000 0.461 128 V N 3.902 123.960 119.914 0.240 0.000 2.385 128 V HA 0.436 4.566 4.120 0.017 0.000 0.277 128 V C -0.822 175.387 176.094 0.191 0.000 1.012 128 V CA -0.402 61.988 62.300 0.150 0.000 0.832 128 V CB 1.035 32.900 31.823 0.070 0.000 1.028 128 V HN 0.444 nan 8.190 nan 0.000 0.436 129 I N 3.231 123.904 120.570 0.172 0.000 2.460 129 I HA 0.454 4.634 4.170 0.017 0.000 0.298 129 I C 0.877 177.058 176.117 0.107 0.000 0.989 129 I CA -0.406 60.995 61.300 0.169 0.000 1.173 129 I CB 1.283 39.351 38.000 0.114 0.000 1.338 129 I HN 0.564 nan 8.210 nan 0.000 0.456 130 N N 4.327 123.094 118.700 0.111 0.000 2.693 130 N HA -0.237 4.513 4.740 0.017 0.000 0.255 130 N C 0.926 176.459 175.510 0.038 0.000 0.975 130 N CA 1.306 54.382 53.050 0.044 0.000 0.792 130 N CB -0.641 37.817 38.487 -0.049 0.000 0.931 130 N HN 1.123 nan 8.380 nan 0.000 0.541 131 G N -1.554 107.280 108.800 0.055 0.000 2.659 131 G HA2 -0.353 3.617 3.960 0.017 0.000 0.212 131 G HA3 -0.353 3.617 3.960 0.017 0.000 0.212 131 G C 0.176 175.099 174.900 0.038 0.000 1.226 131 G CA 0.199 45.321 45.100 0.038 0.000 0.739 131 G HN 0.454 nan 8.290 nan 0.000 0.528 132 K N 1.106 121.528 120.400 0.037 0.000 2.440 132 K HA 0.340 4.670 4.320 0.017 0.000 0.270 132 K C 0.234 176.868 176.600 0.057 0.000 0.980 132 K CA 0.339 56.648 56.287 0.038 0.000 0.953 132 K CB 0.397 32.916 32.500 0.031 0.000 0.925 132 K HN 0.324 nan 8.250 nan 0.000 0.497 133 Q N 2.678 122.509 119.800 0.052 0.000 2.312 133 Q HA 0.345 4.695 4.340 0.017 0.000 0.263 133 Q C -0.833 175.214 176.000 0.078 0.000 0.995 133 Q CA -0.273 55.569 55.803 0.065 0.000 0.853 133 Q CB 1.468 30.229 28.738 0.038 0.000 1.300 133 Q HN 0.595 nan 8.270 nan 0.000 0.448 134 R N 1.959 122.533 120.500 0.123 0.000 2.906 134 R HA 0.582 4.932 4.340 0.017 0.000 0.258 134 R C -0.993 175.419 176.300 0.187 0.000 1.156 134 R CA -0.919 55.257 56.100 0.127 0.000 0.996 134 R CB 1.413 31.776 30.300 0.106 0.000 1.259 134 R HN 0.719 nan 8.270 nan 0.000 0.462 135 N N -0.957 117.846 118.700 0.172 0.000 2.591 135 N HA 0.677 5.427 4.740 0.017 0.000 0.263 135 N C -2.244 173.368 175.510 0.169 0.000 1.308 135 N CA -0.518 52.659 53.050 0.211 0.000 0.837 135 N CB 2.399 40.954 38.487 0.114 0.000 1.548 135 N HN 0.696 nan 8.380 nan 0.000 0.493 136 A N 1.088 124.029 122.820 0.201 0.000 2.606 136 A HA 0.568 4.897 4.320 0.017 0.000 0.293 136 A C -0.209 177.449 177.584 0.123 0.000 1.082 136 A CA -0.620 51.489 52.037 0.120 0.000 0.685 136 A CB 1.791 20.826 19.000 0.059 0.000 1.284 136 A HN 0.798 nan 8.150 nan 0.000 0.408 137 R N -0.380 120.170 120.500 0.083 0.000 2.287 137 R HA 0.226 4.576 4.340 0.017 0.000 0.197 137 R C -0.245 176.110 176.300 0.092 0.000 0.900 137 R CA 0.323 56.464 56.100 0.067 0.000 1.052 137 R CB 0.350 30.676 30.300 0.043 0.000 1.117 137 R HN 0.716 nan 8.270 nan 0.000 0.568 138 R N 0.905 121.470 120.500 0.109 0.000 2.561 138 R HA 0.435 4.785 4.340 0.017 0.000 0.297 138 R C -1.224 175.170 176.300 0.156 0.000 0.969 138 R CA -0.634 55.566 56.100 0.167 0.000 0.879 138 R CB 2.346 32.741 30.300 0.159 0.000 1.178 138 R HN -0.002 nan 8.270 nan 0.000 0.445 139 L N 1.806 123.142 121.223 0.188 0.000 2.329 139 L HA 0.663 5.013 4.340 0.017 0.000 0.279 139 L C -0.268 176.708 176.870 0.178 0.000 1.014 139 L CA -0.927 53.984 54.840 0.119 0.000 0.814 139 L CB 2.065 44.165 42.059 0.068 0.000 1.257 139 L HN 0.722 nan 8.230 nan 0.000 0.424 140 A N 5.260 128.135 122.820 0.093 0.000 2.277 140 A HA 0.726 5.056 4.320 0.017 0.000 0.318 140 A C -0.485 177.123 177.584 0.040 0.000 1.339 140 A CA -0.456 51.628 52.037 0.079 0.000 0.875 140 A CB 0.409 19.389 19.000 -0.034 0.000 1.158 140 A HN 0.730 nan 8.150 nan 0.000 0.514 141 M N 3.453 123.107 119.600 0.090 0.000 2.047 141 M HA 0.423 4.913 4.480 0.017 0.000 0.342 141 M C -1.293 175.071 176.300 0.108 0.000 1.058 141 M CA -0.061 55.289 55.300 0.085 0.000 0.991 141 M CB 0.888 33.542 32.600 0.089 0.000 1.474 141 M HN 0.503 nan 8.290 nan 0.000 0.419 142 I N 3.868 124.499 120.570 0.102 0.000 2.389 142 I HA 0.557 4.737 4.170 0.017 0.000 0.288 142 I C -0.181 176.019 176.117 0.139 0.000 0.999 142 I CA -0.340 61.038 61.300 0.131 0.000 1.129 142 I CB 1.378 39.443 38.000 0.108 0.000 1.288 142 I HN 0.801 nan 8.210 nan 0.000 0.444 143 C N 2.532 121.938 119.300 0.177 0.000 3.323 143 C HA 1.040 5.510 4.460 0.017 0.000 0.324 143 C C -0.120 175.039 174.990 0.282 0.000 1.428 143 C CA -0.715 58.411 59.018 0.179 0.000 1.368 143 C CB 1.369 29.167 27.740 0.097 0.000 1.731 143 C HN 1.011 nan 8.230 nan 0.000 0.455 144 G N -0.316 108.639 108.800 0.259 0.000 2.731 144 G HA2 0.741 4.710 3.960 0.017 0.000 0.298 144 G HA3 0.741 4.710 3.960 0.017 0.000 0.298 144 G C 0.263 175.327 174.900 0.272 0.000 1.424 144 G CA 0.473 45.740 45.100 0.280 0.000 1.029 144 G HN 2.597 nan 8.290 nan 0.000 0.518 145 G N 1.351 110.330 108.800 0.299 0.000 2.614 145 G HA2 -0.177 3.793 3.960 0.017 0.000 0.303 145 G HA3 -0.177 3.793 3.960 0.017 0.000 0.303 145 G C 1.692 176.727 174.900 0.224 0.000 1.270 145 G CA 1.198 46.430 45.100 0.221 0.000 0.988 145 G HN 2.030 nan 8.290 nan 0.000 0.551 146 S N 0.631 116.385 115.700 0.091 0.000 2.595 146 S HA 0.219 4.699 4.470 0.017 0.000 0.235 146 S C 2.062 176.668 174.600 0.009 0.000 0.974 146 S CA 1.362 59.579 58.200 0.028 0.000 0.942 146 S CB -0.122 63.056 63.200 -0.035 0.000 0.766 146 S HN 1.837 nan 8.310 nan 0.000 0.536 147 G N 1.089 109.917 108.800 0.047 0.000 2.882 147 G HA2 0.055 4.025 3.960 0.017 0.000 0.206 147 G HA3 0.055 4.025 3.960 0.017 0.000 0.206 147 G C 0.969 175.861 174.900 -0.013 0.000 1.155 147 G CA 0.067 45.184 45.100 0.027 0.000 0.800 147 G HN 0.550 nan 8.290 nan 0.000 0.524 148 I N 1.480 121.998 120.570 -0.087 0.000 2.716 148 I HA -0.036 4.144 4.170 0.017 0.000 0.259 148 I C 2.875 178.935 176.117 -0.095 0.000 1.172 148 I CA 1.732 62.895 61.300 -0.228 0.000 1.478 148 I CB -0.353 37.322 38.000 -0.543 0.000 1.104 148 I HN 0.180 nan 8.210 nan 0.000 0.439 149 T N -1.096 113.419 114.554 -0.064 0.000 2.746 149 T HA -0.029 4.331 4.350 0.017 0.000 0.267 149 T C -0.209 174.473 174.700 -0.030 0.000 1.039 149 T CA 1.248 63.340 62.100 -0.012 0.000 1.142 149 T CB -2.100 66.761 68.868 -0.011 0.000 0.866 149 T HN 0.200 nan 8.240 nan 0.000 0.444 150 P HA -0.007 nan 4.420 nan 0.000 0.215 150 P C 1.841 179.012 177.300 -0.214 0.000 1.153 150 P CA 1.070 63.954 63.100 -0.360 0.000 0.853 150 P CB -0.178 31.107 31.700 -0.691 0.000 0.788 151 M N -2.267 117.303 119.600 -0.050 0.000 2.099 151 M HA -0.153 4.337 4.480 0.017 0.000 0.262 151 M C 2.209 178.542 176.300 0.055 0.000 1.067 151 M CA 1.690 57.013 55.300 0.038 0.000 1.124 151 M CB -1.954 30.676 32.600 0.049 0.000 1.353 151 M HN -0.015 nan 8.290 nan 0.000 0.410 152 Y N 1.404 121.687 120.300 -0.029 0.000 2.483 152 Y HA -0.220 4.339 4.550 0.016 0.000 0.291 152 Y C 2.580 178.513 175.900 0.055 0.000 1.143 152 Y CA 1.667 59.803 58.100 0.059 0.000 1.289 152 Y CB -0.196 38.299 38.460 0.058 0.000 0.983 152 Y HN 0.369 nan 8.280 nan 0.000 0.556 153 Q N 0.035 119.860 119.800 0.042 0.000 2.062 153 Q HA -0.127 4.223 4.340 0.017 0.000 0.196 153 Q C 2.166 178.094 176.000 -0.119 0.000 0.967 153 Q CA 1.772 57.558 55.803 -0.028 0.000 0.832 153 Q CB -0.108 28.608 28.738 -0.037 0.000 0.899 153 Q HN 0.602 nan 8.270 nan 0.000 0.442 154 I N 0.687 121.183 120.570 -0.124 0.000 2.202 154 I HA -0.293 3.887 4.170 0.017 0.000 0.242 154 I C 2.325 178.280 176.117 -0.270 0.000 1.091 154 I CA 0.958 62.139 61.300 -0.198 0.000 1.368 154 I CB -0.361 37.533 38.000 -0.175 0.000 1.058 154 I HN 0.267 nan 8.210 nan 0.000 0.410 155 I N 0.485 120.909 120.570 -0.243 0.000 2.151 155 I HA -0.383 3.797 4.170 0.017 0.000 0.243 155 I C 2.721 178.495 176.117 -0.571 0.000 1.080 155 I CA 1.683 62.785 61.300 -0.331 0.000 1.339 155 I CB -0.450 37.436 38.000 -0.189 0.000 1.039 155 I HN 0.388 nan 8.210 nan 0.000 0.409 156 Q N 0.422 119.872 119.800 -0.584 0.000 2.119 156 Q HA -0.190 4.160 4.340 0.017 0.000 0.201 156 Q C 2.339 178.095 176.000 -0.405 0.000 0.972 156 Q CA 1.593 57.020 55.803 -0.627 0.000 0.847 156 Q CB -0.026 28.480 28.738 -0.386 0.000 0.903 156 Q HN 0.578 nan 8.270 nan 0.000 0.433 157 A N -0.069 122.595 122.820 -0.261 0.000 1.835 157 A HA -0.178 4.152 4.320 0.017 0.000 0.215 157 A C 2.196 179.696 177.584 -0.140 0.000 1.199 157 A CA 1.718 53.677 52.037 -0.130 0.000 0.615 157 A CB -1.090 17.909 19.000 -0.003 0.000 0.838 157 A HN 0.270 nan 8.150 nan 0.000 0.444 158 V N 0.387 120.201 119.914 -0.167 0.000 2.231 158 V HA -0.333 3.797 4.120 0.017 0.000 0.250 158 V C 2.609 178.540 176.094 -0.272 0.000 1.058 158 V CA 2.312 64.522 62.300 -0.150 0.000 1.022 158 V CB -0.990 30.706 31.823 -0.210 0.000 0.640 158 V HN 0.579 nan 8.190 nan 0.000 0.445 159 L N -0.887 120.046 121.223 -0.484 0.000 2.127 159 L HA -0.200 4.150 4.340 0.017 0.000 0.211 159 L C 2.742 179.302 176.870 -0.516 0.000 1.089 159 L CA 1.545 55.954 54.840 -0.719 0.000 0.757 159 L CB -0.628 40.734 42.059 -1.163 0.000 0.899 159 L HN 0.260 nan 8.230 nan 0.000 0.434 160 R N 0.056 120.339 120.500 -0.362 0.000 2.075 160 R HA -0.158 4.192 4.340 0.017 0.000 0.232 160 R C 1.073 177.288 176.300 -0.141 0.000 1.126 160 R CA 1.254 57.228 56.100 -0.210 0.000 0.963 160 R CB -0.132 30.080 30.300 -0.145 0.000 0.858 160 R HN 0.167 nan 8.270 nan 0.000 0.435 161 D N 0.846 121.170 120.400 -0.127 0.000 2.663 161 D HA -0.016 4.634 4.640 0.017 0.000 0.243 161 D C -0.749 175.510 176.300 -0.067 0.000 1.218 161 D CA 0.182 54.137 54.000 -0.075 0.000 0.846 161 D CB -0.063 40.706 40.800 -0.051 0.000 1.014 161 D HN -0.043 nan 8.370 nan 0.000 0.476 162 Q N 0.260 120.002 119.800 -0.097 0.000 2.235 162 Q HA 0.409 4.759 4.340 0.017 0.000 0.256 162 Q C -1.769 174.229 176.000 -0.003 0.000 0.951 162 Q CA -1.686 54.080 55.803 -0.062 0.000 0.890 162 Q CB 1.699 30.347 28.738 -0.149 0.000 1.279 162 Q HN 0.068 nan 8.270 nan 0.000 0.444 163 P HA 0.158 nan 4.420 nan 0.000 0.258 163 P C 0.015 177.343 177.300 0.046 0.000 1.416 163 P CA 0.016 63.129 63.100 0.021 0.000 0.927 163 P CB 0.905 32.607 31.700 0.004 0.000 1.444 164 E N 1.105 121.344 120.200 0.065 0.000 2.051 164 E HA -0.084 4.276 4.350 0.017 0.000 0.189 164 E C 0.327 177.059 176.600 0.220 0.000 0.979 164 E CA 0.899 57.372 56.400 0.122 0.000 0.803 164 E CB -0.316 29.416 29.700 0.053 0.000 0.761 164 E HN 0.211 nan 8.360 nan 0.000 0.451 165 D N 1.289 121.755 120.400 0.110 0.000 2.619 165 D HA -0.060 4.589 4.640 0.017 0.000 0.224 165 D C -0.319 176.040 176.300 0.098 0.000 1.133 165 D CA -0.175 53.864 54.000 0.065 0.000 1.017 165 D CB -0.593 40.225 40.800 0.030 0.000 1.077 165 D HN 0.143 nan 8.370 nan 0.000 0.503 166 H N 1.135 120.209 119.070 0.007 0.000 2.768 166 H HA 0.241 4.807 4.556 0.016 0.000 0.219 166 H C -0.404 174.938 175.328 0.024 0.000 1.898 166 H CA -0.501 55.550 56.048 0.006 0.000 1.313 166 H CB -1.285 28.486 29.762 0.015 0.000 1.701 166 H HN -0.044 nan 8.280 nan 0.000 0.534 167 T N 1.350 115.916 114.554 0.021 0.000 2.869 167 T HA 0.053 4.413 4.350 0.017 0.000 0.295 167 T C 0.354 175.068 174.700 0.024 0.000 0.987 167 T CA -0.395 61.719 62.100 0.023 0.000 1.109 167 T CB 1.700 70.603 68.868 0.059 0.000 0.932 167 T HN 0.546 nan 8.240 nan 0.000 0.518 168 E N 3.220 123.448 120.200 0.046 0.000 2.167 168 E HA 0.328 4.688 4.350 0.017 0.000 0.284 168 E C -0.697 175.908 176.600 0.008 0.000 1.016 168 E CA -0.388 56.026 56.400 0.024 0.000 0.817 168 E CB 0.501 30.257 29.700 0.094 0.000 1.080 168 E HN 0.529 nan 8.360 nan 0.000 0.397 169 M N 3.958 123.495 119.600 -0.106 0.000 2.383 169 M HA 0.357 4.847 4.480 0.017 0.000 0.325 169 M C -0.805 175.357 176.300 -0.230 0.000 1.092 169 M CA -0.679 54.579 55.300 -0.070 0.000 0.961 169 M CB 1.920 34.492 32.600 -0.048 0.000 1.672 169 M HN 0.355 nan 8.290 nan 0.000 0.438 170 H N 3.428 122.542 119.070 0.074 0.000 2.860 170 H HA 0.430 4.995 4.556 0.016 0.000 0.312 170 H C -1.512 173.876 175.328 0.100 0.000 0.995 170 H CA -0.723 55.383 56.048 0.096 0.000 1.311 170 H CB 2.100 31.924 29.762 0.104 0.000 1.478 170 H HN 0.498 nan 8.280 nan 0.000 0.508 171 L N 4.098 125.428 121.223 0.178 0.000 2.295 171 L HA 0.346 4.696 4.340 0.017 0.000 0.285 171 L C -0.841 176.148 176.870 0.198 0.000 1.035 171 L CA -0.601 54.336 54.840 0.161 0.000 0.806 171 L CB 1.301 43.432 42.059 0.119 0.000 1.214 171 L HN 0.306 nan 8.230 nan 0.000 0.426 172 V N 6.139 126.185 119.914 0.220 0.000 2.304 172 V HA 0.247 4.377 4.120 0.017 0.000 0.278 172 V C -1.089 175.188 176.094 0.306 0.000 1.018 172 V CA -0.536 61.927 62.300 0.271 0.000 0.814 172 V CB 0.818 32.799 31.823 0.263 0.000 1.021 172 V HN 0.574 nan 8.190 nan 0.000 0.440 173 Y N 4.918 125.297 120.300 0.132 0.000 2.434 173 Y HA 0.728 5.289 4.550 0.018 0.000 0.341 173 Y C 0.316 176.322 175.900 0.176 0.000 0.965 173 Y CA -1.640 56.557 58.100 0.163 0.000 1.205 173 Y CB 1.030 39.619 38.460 0.215 0.000 1.121 173 Y HN 0.659 nan 8.280 nan 0.000 0.507 174 A N 6.238 129.219 122.820 0.270 0.000 2.306 174 A HA 0.714 5.044 4.320 0.017 0.000 0.314 174 A C -0.340 177.228 177.584 -0.027 0.000 1.164 174 A CA -0.374 51.729 52.037 0.110 0.000 0.822 174 A CB 0.610 19.712 19.000 0.170 0.000 1.130 174 A HN 0.850 nan 8.150 nan 0.000 0.496 175 N N -0.119 118.530 118.700 -0.086 0.000 3.574 175 N HA 0.437 5.186 4.740 0.017 0.000 0.340 175 N C 0.303 175.764 175.510 -0.082 0.000 1.650 175 N CA -0.586 52.389 53.050 -0.126 0.000 0.762 175 N CB 0.953 39.268 38.487 -0.287 0.000 2.206 175 N HN 0.599 nan 8.380 nan 0.000 0.621 176 R N -0.624 119.812 120.500 -0.107 0.000 2.435 176 R HA 0.343 4.693 4.340 0.017 0.000 0.221 176 R C -0.450 175.759 176.300 -0.152 0.000 0.885 176 R CA 0.466 56.516 56.100 -0.083 0.000 1.018 176 R CB 0.788 31.073 30.300 -0.025 0.000 1.259 176 R HN 0.439 nan 8.270 nan 0.000 0.597 177 T N -0.278 114.147 114.554 -0.215 0.000 2.853 177 T HA 0.030 4.390 4.350 0.017 0.000 0.311 177 T C 0.195 174.672 174.700 -0.372 0.000 1.307 177 T CA -0.704 61.232 62.100 -0.273 0.000 1.019 177 T CB 2.098 70.864 68.868 -0.171 0.000 1.264 177 T HN 0.124 nan 8.240 nan 0.000 0.497 178 E N 0.683 120.607 120.200 -0.460 0.000 2.274 178 E HA -0.112 4.248 4.350 0.017 0.000 0.194 178 E C 0.236 176.677 176.600 -0.266 0.000 0.996 178 E CA 1.135 57.254 56.400 -0.468 0.000 0.840 178 E CB 0.004 29.428 29.700 -0.458 0.000 0.772 178 E HN 0.483 nan 8.360 nan 0.000 0.491 179 D N 1.076 121.356 120.400 -0.200 0.000 2.324 179 D HA 0.008 4.658 4.640 0.017 0.000 0.235 179 D C -0.074 176.147 176.300 -0.132 0.000 1.095 179 D CA 0.410 54.329 54.000 -0.135 0.000 0.871 179 D CB 0.164 40.908 40.800 -0.093 0.000 0.906 179 D HN 0.193 nan 8.370 nan 0.000 0.522 180 D N -0.770 119.523 120.400 -0.177 0.000 2.500 180 D HA 0.089 4.739 4.640 0.017 0.000 0.217 180 D C 0.408 176.589 176.300 -0.199 0.000 1.159 180 D CA -0.280 53.628 54.000 -0.154 0.000 0.828 180 D CB 1.156 41.873 40.800 -0.137 0.000 1.039 180 D HN 0.032 nan 8.370 nan 0.000 0.512 181 I N 2.402 122.803 120.570 -0.283 0.000 2.581 181 I HA -0.009 4.171 4.170 0.017 0.000 0.285 181 I C 1.605 177.651 176.117 -0.119 0.000 1.129 181 I CA 0.261 61.345 61.300 -0.359 0.000 1.397 181 I CB 0.294 37.985 38.000 -0.515 0.000 1.399 181 I HN 0.048 nan 8.210 nan 0.000 0.537 182 L N 6.328 127.601 121.223 0.084 0.000 1.909 182 L HA -0.095 4.255 4.340 0.017 0.000 0.216 182 L C 1.143 178.022 176.870 0.014 0.000 1.097 182 L CA 1.314 56.201 54.840 0.078 0.000 0.777 182 L CB -0.218 41.912 42.059 0.119 0.000 0.887 182 L HN 0.464 nan 8.230 nan 0.000 0.432 183 L N 0.662 121.898 121.223 0.021 0.000 2.727 183 L HA 0.071 4.421 4.340 0.017 0.000 0.237 183 L C 1.451 178.324 176.870 0.003 0.000 1.370 183 L CA -0.180 54.593 54.840 -0.112 0.000 1.248 183 L CB -0.161 41.678 42.059 -0.365 0.000 1.556 183 L HN 0.184 nan 8.230 nan 0.000 0.420 184 R N 0.851 121.354 120.500 0.005 0.000 2.088 184 R HA -0.164 4.186 4.340 0.017 0.000 0.232 184 R C 1.670 177.980 176.300 0.016 0.000 1.136 184 R CA 2.099 58.202 56.100 0.005 0.000 0.926 184 R CB -0.183 30.041 30.300 -0.126 0.000 0.837 184 R HN 0.442 nan 8.270 nan 0.000 0.429 185 D N 0.076 120.450 120.400 -0.043 0.000 2.116 185 D HA -0.183 4.467 4.640 0.017 0.000 0.193 185 D C 1.824 178.058 176.300 -0.110 0.000 0.998 185 D CA 1.650 55.618 54.000 -0.054 0.000 0.836 185 D CB -0.246 40.511 40.800 -0.071 0.000 0.951 185 D HN 0.331 nan 8.370 nan 0.000 0.449 186 E N 0.799 120.885 120.200 -0.189 0.000 2.070 186 E HA -0.133 4.227 4.350 0.017 0.000 0.197 186 E C 2.397 178.728 176.600 -0.449 0.000 1.004 186 E CA 0.572 56.719 56.400 -0.422 0.000 0.805 186 E CB -0.394 29.071 29.700 -0.392 0.000 0.744 186 E HN 0.283 nan 8.360 nan 0.000 0.451 187 L N 0.640 121.812 121.223 -0.086 0.000 2.056 187 L HA -0.180 4.169 4.340 0.017 0.000 0.207 187 L C 1.865 178.843 176.870 0.180 0.000 1.078 187 L CA 1.049 55.981 54.840 0.153 0.000 0.749 187 L CB -0.308 41.922 42.059 0.285 0.000 0.901 187 L HN 0.105 nan 8.230 nan 0.000 0.433 188 D N -0.264 120.223 120.400 0.144 0.000 2.117 188 D HA -0.191 4.459 4.640 0.017 0.000 0.197 188 D C 2.226 178.596 176.300 0.116 0.000 0.987 188 D CA 1.002 55.093 54.000 0.152 0.000 0.829 188 D CB -0.094 40.783 40.800 0.129 0.000 0.961 188 D HN 0.175 nan 8.370 nan 0.000 0.460 189 R N -0.316 120.208 120.500 0.040 0.000 2.073 189 R HA -0.146 4.204 4.340 0.017 0.000 0.234 189 R C 2.218 178.624 176.300 0.178 0.000 1.134 189 R CA 1.231 57.349 56.100 0.031 0.000 0.952 189 R CB -0.163 30.077 30.300 -0.100 0.000 0.850 189 R HN 0.192 nan 8.270 nan 0.000 0.433 190 W N 0.265 121.655 121.300 0.149 0.000 2.378 190 W HA 0.051 4.720 4.660 0.015 0.000 0.313 190 W C 2.397 179.025 176.519 0.182 0.000 1.197 190 W CA 0.770 58.242 57.345 0.212 0.000 1.304 190 W CB -1.211 28.378 29.460 0.214 0.000 1.148 190 W HN 0.273 nan 8.180 nan 0.000 0.494 191 A N 0.708 123.761 122.820 0.388 0.000 1.958 191 A HA -0.176 4.154 4.320 0.017 0.000 0.221 191 A C 2.214 179.899 177.584 0.167 0.000 1.178 191 A CA 3.161 55.345 52.037 0.245 0.000 0.642 191 A CB -1.091 18.023 19.000 0.190 0.000 0.816 191 A HN 0.181 nan 8.150 nan 0.000 0.453 192 A N -0.922 121.982 122.820 0.140 0.000 1.897 192 A HA -0.071 4.259 4.320 0.017 0.000 0.215 192 A C 1.971 179.553 177.584 -0.002 0.000 1.181 192 A CA 1.556 53.634 52.037 0.068 0.000 0.620 192 A CB -0.314 18.722 19.000 0.059 0.000 0.821 192 A HN 0.453 nan 8.150 nan 0.000 0.443 193 E N -0.803 119.369 120.200 -0.046 0.000 2.072 193 E HA -0.087 4.272 4.350 0.017 0.000 0.190 193 E C 0.006 176.258 176.600 -0.580 0.000 0.982 193 E CA 0.987 57.171 56.400 -0.359 0.000 0.803 193 E CB -0.263 29.116 29.700 -0.536 0.000 0.755 193 E HN 0.778 nan 8.360 nan 0.000 0.453 194 Y N -0.461 119.881 120.300 0.069 0.000 2.685 194 Y HA 0.267 4.826 4.550 0.016 0.000 0.339 194 Y C -1.698 174.217 175.900 0.025 0.000 0.961 194 Y CA -2.216 55.898 58.100 0.024 0.000 1.330 194 Y CB 0.573 39.020 38.460 -0.023 0.000 1.269 194 Y HN 0.032 nan 8.280 nan 0.000 0.566 195 P HA -0.266 nan 4.420 nan 0.000 0.218 195 P C 1.204 178.545 177.300 0.069 0.000 1.152 195 P CA 2.310 65.456 63.100 0.076 0.000 0.857 195 P CB 0.259 31.987 31.700 0.047 0.000 0.787 196 D N -1.714 118.731 120.400 0.074 0.000 2.149 196 D HA -0.135 4.515 4.640 0.017 0.000 0.201 196 D C 1.784 178.117 176.300 0.055 0.000 0.972 196 D CA 0.921 54.958 54.000 0.063 0.000 0.835 196 D CB -0.430 40.407 40.800 0.062 0.000 0.966 196 D HN 0.107 nan 8.370 nan 0.000 0.476 197 R N 0.208 120.754 120.500 0.078 0.000 2.055 197 R HA 0.189 4.539 4.340 0.017 0.000 0.226 197 R C 0.945 177.225 176.300 -0.033 0.000 1.135 197 R CA 0.123 56.241 56.100 0.030 0.000 0.959 197 R CB -0.760 29.550 30.300 0.016 0.000 0.854 197 R HN 0.274 nan 8.270 nan 0.000 0.431 198 L N 1.084 122.309 121.223 0.004 0.000 2.365 198 L HA 0.407 4.757 4.340 0.017 0.000 0.273 198 L C -1.380 175.491 176.870 0.002 0.000 1.000 198 L CA -0.443 54.386 54.840 -0.018 0.000 0.819 198 L CB 1.842 43.927 42.059 0.042 0.000 1.284 198 L HN -0.131 nan 8.230 nan 0.000 0.418 199 K N 3.983 124.353 120.400 -0.050 0.000 2.376 199 K HA 0.721 5.051 4.320 0.017 0.000 0.257 199 K C -1.435 175.211 176.600 0.078 0.000 0.939 199 K CA -0.539 55.763 56.287 0.025 0.000 0.809 199 K CB 2.321 34.826 32.500 0.009 0.000 1.121 199 K HN 0.379 nan 8.250 nan 0.000 0.425 200 V N 3.106 123.072 119.914 0.087 0.000 2.555 200 V HA 0.484 4.614 4.120 0.017 0.000 0.302 200 V C -1.093 174.988 176.094 -0.023 0.000 1.038 200 V CA -0.907 61.388 62.300 -0.009 0.000 0.887 200 V CB 1.396 33.167 31.823 -0.088 0.000 0.991 200 V HN 0.781 nan 8.190 nan 0.000 0.434 201 W N 5.532 126.599 121.300 -0.389 0.000 3.132 201 W HA 0.549 5.209 4.660 0.000 0.000 0.337 201 W C -2.162 174.113 176.519 -0.406 0.000 1.082 201 W CA -0.622 56.474 57.345 -0.414 0.000 1.242 201 W CB 1.929 31.076 29.460 -0.521 0.000 1.354 201 W HN 0.516 nan 8.180 nan 0.000 0.461 202 Y N 3.275 123.106 120.300 -0.781 0.000 2.453 202 Y HA 0.626 5.183 4.550 0.012 0.000 0.326 202 Y C 0.214 175.937 175.900 -0.295 0.000 1.186 202 Y CA -0.876 56.954 58.100 -0.450 0.000 1.200 202 Y CB 1.368 39.571 38.460 -0.427 0.000 1.247 202 Y HN 0.033 nan 8.280 nan 0.000 0.482 203 V N 3.793 123.798 119.914 0.152 0.000 2.760 203 V HA 0.567 4.697 4.120 0.017 0.000 0.309 203 V C -0.722 175.442 176.094 0.116 0.000 1.077 203 V CA -0.950 61.477 62.300 0.211 0.000 0.910 203 V CB 2.049 34.011 31.823 0.231 0.000 1.008 203 V HN 0.651 nan 8.190 nan 0.000 0.424 204 I N -1.033 119.575 120.570 0.063 0.000 2.607 204 I HA 0.577 4.757 4.170 0.017 0.000 0.290 204 I C 0.448 176.513 176.117 -0.087 0.000 1.129 204 I CA -0.564 60.651 61.300 -0.141 0.000 1.042 204 I CB 2.293 39.989 38.000 -0.505 0.000 1.242 204 I HN 0.393 nan 8.210 nan 0.000 0.421 205 D N 3.504 123.873 120.400 -0.052 0.000 2.158 205 D HA -0.154 4.496 4.640 0.017 0.000 0.197 205 D C 0.131 176.391 176.300 -0.067 0.000 0.995 205 D CA 1.950 55.935 54.000 -0.025 0.000 0.846 205 D CB 0.307 41.099 40.800 -0.013 0.000 0.941 205 D HN 0.698 nan 8.370 nan 0.000 0.456 206 Q N -1.035 118.684 119.800 -0.134 0.000 2.416 206 Q HA 0.475 4.825 4.340 0.017 0.000 0.281 206 Q C -1.241 174.614 176.000 -0.241 0.000 1.067 206 Q CA -0.619 55.099 55.803 -0.142 0.000 0.809 206 Q CB 3.284 31.959 28.738 -0.104 0.000 1.418 206 Q HN -0.237 nan 8.270 nan 0.000 0.411 207 V N 2.473 122.270 119.914 -0.196 0.000 2.259 207 V HA 0.106 4.236 4.120 0.017 0.000 0.267 207 V C 1.080 177.091 176.094 -0.138 0.000 1.051 207 V CA -0.235 61.924 62.300 -0.236 0.000 0.830 207 V CB 0.751 32.490 31.823 -0.141 0.000 1.080 207 V HN 0.754 nan 8.190 nan 0.000 0.467 208 K N 3.993 124.301 120.400 -0.153 0.000 2.059 208 K HA -0.089 4.241 4.320 0.017 0.000 0.212 208 K C 0.864 177.432 176.600 -0.053 0.000 1.050 208 K CA 1.618 57.849 56.287 -0.093 0.000 0.927 208 K CB 0.144 32.586 32.500 -0.096 0.000 0.714 208 K HN 0.544 nan 8.250 nan 0.000 0.447 209 R N 0.113 120.589 120.500 -0.041 0.000 2.748 209 R HA 0.167 4.517 4.340 0.017 0.000 0.283 209 R C -2.105 174.213 176.300 0.029 0.000 1.507 209 R CA -1.245 54.853 56.100 -0.004 0.000 1.666 209 R CB 1.251 31.553 30.300 0.003 0.000 1.237 209 R HN 0.242 nan 8.270 nan 0.000 0.633 210 P HA -0.239 nan 4.420 nan 0.000 0.218 210 P C 0.205 177.549 177.300 0.073 0.000 1.146 210 P CA 1.377 64.520 63.100 0.072 0.000 0.813 210 P CB 0.465 32.197 31.700 0.054 0.000 0.778 211 E N 1.302 121.531 120.200 0.048 0.000 2.097 211 E HA -0.220 4.140 4.350 0.017 0.000 0.196 211 E C 1.874 178.504 176.600 0.050 0.000 1.000 211 E CA 1.326 57.751 56.400 0.041 0.000 0.804 211 E CB -1.189 28.528 29.700 0.028 0.000 0.740 211 E HN 0.423 nan 8.360 nan 0.000 0.454 212 E N 0.452 120.688 120.200 0.060 0.000 2.409 212 E HA 0.025 4.385 4.350 0.017 0.000 0.198 212 E C 0.309 176.959 176.600 0.084 0.000 1.024 212 E CA 0.348 56.788 56.400 0.067 0.000 0.861 212 E CB -0.121 29.624 29.700 0.075 0.000 0.788 212 E HN 0.377 nan 8.360 nan 0.000 0.521 213 G N 2.095 110.959 108.800 0.106 0.000 2.788 213 G HA2 -0.239 3.731 3.960 0.017 0.000 0.249 213 G HA3 -0.239 3.731 3.960 0.017 0.000 0.249 213 G C -0.728 174.264 174.900 0.154 0.000 1.008 213 G CA -0.234 44.932 45.100 0.109 0.000 1.220 213 G HN 0.292 nan 8.290 nan 0.000 0.506 214 W N 4.572 125.884 121.300 0.020 0.000 2.311 214 W HA 0.396 5.060 4.660 0.007 0.000 0.310 214 W C 0.958 177.478 176.519 0.001 0.000 1.274 214 W CA -0.342 57.028 57.345 0.042 0.000 1.215 214 W CB 0.654 30.144 29.460 0.051 0.000 1.227 214 W HN 0.628 nan 8.180 nan 0.000 0.523 215 K N 4.277 124.270 120.400 -0.678 0.000 2.358 215 K HA 0.073 4.403 4.320 0.017 0.000 0.197 215 K C -0.641 175.385 176.600 -0.956 0.000 1.025 215 K CA 0.024 55.893 56.287 -0.696 0.000 1.104 215 K CB 0.103 32.218 32.500 -0.642 0.000 0.855 215 K HN 0.287 nan 8.250 nan 0.000 0.531 216 Y N 1.258 120.876 120.300 -1.136 0.000 2.719 216 Y HA 0.345 4.902 4.550 0.011 0.000 0.335 216 Y C 0.750 176.517 175.900 -0.222 0.000 1.198 216 Y CA -1.361 56.123 58.100 -1.026 0.000 1.274 216 Y CB 0.367 38.002 38.460 -1.375 0.000 1.500 216 Y HN -0.189 nan 8.280 nan 0.000 0.616 217 S N 0.172 116.002 115.700 0.217 0.000 2.592 217 S HA 0.479 4.959 4.470 0.017 0.000 0.271 217 S C -0.812 174.111 174.600 0.538 0.000 1.326 217 S CA -0.711 57.782 58.200 0.487 0.000 1.024 217 S CB 0.761 64.317 63.200 0.593 0.000 0.921 217 S HN 0.297 nan 8.310 nan 0.000 0.527 218 V N 1.608 121.764 119.914 0.404 0.000 2.540 218 V HA 0.860 4.989 4.120 0.017 0.000 0.302 218 V C 0.717 176.956 176.094 0.240 0.000 1.035 218 V CA 0.290 62.754 62.300 0.273 0.000 0.873 218 V CB 0.665 32.616 31.823 0.213 0.000 0.992 218 V HN 1.237 nan 8.190 nan 0.000 0.428 219 G N 4.229 113.141 108.800 0.185 0.000 2.395 219 G HA2 0.003 3.973 3.960 0.017 0.000 0.201 219 G HA3 0.003 3.973 3.960 0.017 0.000 0.201 219 G C -0.804 174.303 174.900 0.345 0.000 1.206 219 G CA -0.078 45.155 45.100 0.223 0.000 1.210 219 G HN 1.290 nan 8.290 nan 0.000 0.557 220 F N -0.041 119.975 119.950 0.111 0.000 2.525 220 F HA 0.885 5.446 4.527 0.056 0.000 0.346 220 F C 0.408 176.298 175.800 0.151 0.000 1.072 220 F CA -2.732 55.339 58.000 0.119 0.000 1.033 220 F CB 0.357 39.422 39.000 0.108 0.000 1.324 220 F HN 0.557 nan 8.300 nan 0.000 0.491 221 V N 1.531 121.472 119.914 0.045 0.000 2.470 221 V HA 0.350 4.479 4.120 0.017 0.000 0.276 221 V C 0.149 176.010 176.094 -0.389 0.000 1.040 221 V CA 0.211 62.476 62.300 -0.059 0.000 1.008 221 V CB 0.165 32.012 31.823 0.041 0.000 0.990 221 V HN 0.911 nan 8.190 nan 0.000 0.477 222 T N 3.382 117.775 114.554 -0.269 0.000 2.924 222 T HA 0.232 4.592 4.350 0.017 0.000 0.291 222 T C 1.072 175.707 174.700 -0.108 0.000 1.045 222 T CA -0.447 61.470 62.100 -0.305 0.000 1.015 222 T CB 2.077 70.799 68.868 -0.243 0.000 1.103 222 T HN 0.842 nan 8.240 nan 0.000 0.496 223 E N 1.000 121.144 120.200 -0.092 0.000 2.160 223 E HA -0.195 4.165 4.350 0.017 0.000 0.195 223 E C 2.066 178.646 176.600 -0.032 0.000 0.991 223 E CA 1.312 57.684 56.400 -0.048 0.000 0.810 223 E CB -0.104 29.574 29.700 -0.038 0.000 0.742 223 E HN 0.682 nan 8.360 nan 0.000 0.466 224 A N 0.378 123.185 122.820 -0.022 0.000 1.972 224 A HA -0.132 4.198 4.320 0.017 0.000 0.219 224 A C 2.348 179.917 177.584 -0.025 0.000 1.169 224 A CA 1.379 53.404 52.037 -0.019 0.000 0.635 224 A CB -0.445 18.564 19.000 0.014 0.000 0.810 224 A HN 0.218 nan 8.150 nan 0.000 0.446 225 V N -0.586 119.351 119.914 0.038 0.000 2.283 225 V HA -0.178 3.952 4.120 0.017 0.000 0.243 225 V C 2.458 178.598 176.094 0.077 0.000 1.039 225 V CA 1.702 64.082 62.300 0.133 0.000 1.016 225 V CB -0.740 31.236 31.823 0.255 0.000 0.650 225 V HN 0.462 nan 8.190 nan 0.000 0.449 226 L N -0.186 121.066 121.223 0.049 0.000 2.012 226 L HA -0.112 4.238 4.340 0.017 0.000 0.210 226 L C 2.631 179.492 176.870 -0.016 0.000 1.073 226 L CA 1.782 56.645 54.840 0.038 0.000 0.748 226 L CB -1.005 41.065 42.059 0.020 0.000 0.891 226 L HN 0.202 nan 8.230 nan 0.000 0.431 227 R N -0.402 120.066 120.500 -0.053 0.000 2.103 227 R HA -0.194 4.156 4.340 0.017 0.000 0.242 227 R C 1.920 178.122 176.300 -0.164 0.000 1.142 227 R CA 1.495 57.543 56.100 -0.088 0.000 0.960 227 R CB -0.456 29.794 30.300 -0.083 0.000 0.858 227 R HN 0.512 nan 8.270 nan 0.000 0.439 228 E N -0.757 119.272 120.200 -0.286 0.000 2.463 228 E HA -0.041 4.319 4.350 0.017 0.000 0.193 228 E C 0.397 176.533 176.600 -0.773 0.000 1.041 228 E CA 0.056 56.144 56.400 -0.520 0.000 0.879 228 E CB 0.363 29.658 29.700 -0.676 0.000 0.997 228 E HN 0.387 nan 8.360 nan 0.000 0.478 229 H N -1.826 117.147 119.070 -0.161 0.000 3.734 229 H HA 0.210 4.772 4.556 0.011 0.000 0.253 229 H C 0.083 175.416 175.328 0.008 0.000 1.072 229 H CA 0.036 56.016 56.048 -0.113 0.000 1.147 229 H CB 0.927 30.574 29.762 -0.192 0.000 1.495 229 H HN -0.075 nan 8.280 nan 0.000 0.588 230 V N 4.820 124.779 119.914 0.074 0.000 2.716 230 V HA 0.256 4.386 4.120 0.017 0.000 0.304 230 V C -1.743 174.276 176.094 -0.124 0.000 1.053 230 V CA -1.473 60.847 62.300 0.034 0.000 0.984 230 V CB 2.495 34.368 31.823 0.083 0.000 1.021 230 V HN 0.102 nan 8.190 nan 0.000 0.467 231 P HA 0.198 nan 4.420 nan 0.000 0.279 231 P C -0.439 176.785 177.300 -0.126 0.000 1.276 231 P CA -0.593 62.319 63.100 -0.313 0.000 0.801 231 P CB 0.728 32.125 31.700 -0.504 0.000 1.127 232 E N -0.471 119.616 120.200 -0.189 0.000 2.436 232 E HA 0.056 4.416 4.350 0.017 0.000 0.262 232 E C 0.963 177.237 176.600 -0.545 0.000 1.063 232 E CA 0.077 56.319 56.400 -0.263 0.000 0.944 232 E CB 0.347 29.927 29.700 -0.199 0.000 0.950 232 E HN 0.516 nan 8.360 nan 0.000 0.444 233 G N 2.640 110.928 108.800 -0.853 0.000 2.937 233 G HA2 0.332 4.302 3.960 0.017 0.000 0.160 233 G HA3 0.332 4.302 3.960 0.017 0.000 0.160 233 G C 0.664 175.168 174.900 -0.659 0.000 1.863 233 G CA 0.503 44.702 45.100 -1.502 0.000 0.941 233 G HN 1.025 nan 8.290 nan 0.000 0.419 234 G N -0.161 108.398 108.800 -0.401 0.000 2.697 234 G HA2 -0.077 3.892 3.960 0.017 0.000 0.240 234 G HA3 -0.077 3.892 3.960 0.017 0.000 0.240 234 G C -0.313 174.517 174.900 -0.116 0.000 1.346 234 G CA 0.360 45.343 45.100 -0.194 0.000 0.887 234 G HN 1.125 nan 8.290 nan 0.000 0.569 235 D N 0.300 120.662 120.400 -0.064 0.000 2.229 235 D HA 0.524 5.174 4.640 0.017 0.000 0.249 235 D C 0.095 176.386 176.300 -0.014 0.000 1.027 235 D CA 0.135 54.122 54.000 -0.021 0.000 0.923 235 D CB 1.512 42.305 40.800 -0.011 0.000 1.174 235 D HN 0.574 nan 8.370 nan 0.000 0.443 236 D N -1.066 119.340 120.400 0.010 0.000 2.981 236 D HA -0.118 4.532 4.640 0.017 0.000 0.203 236 D C -0.740 175.579 176.300 0.033 0.000 1.049 236 D CA 1.097 55.110 54.000 0.022 0.000 1.003 236 D CB -1.631 39.177 40.800 0.014 0.000 1.085 236 D HN 0.493 nan 8.370 nan 0.000 0.432 237 T N 0.729 115.307 114.554 0.040 0.000 2.892 237 T HA 0.561 4.921 4.350 0.017 0.000 0.311 237 T C -0.205 174.599 174.700 0.173 0.000 1.033 237 T CA -0.632 61.526 62.100 0.096 0.000 0.991 237 T CB 1.621 70.517 68.868 0.047 0.000 0.981 237 T HN 0.101 nan 8.240 nan 0.000 0.457 238 L N 3.163 124.433 121.223 0.078 0.000 2.343 238 L HA 0.876 5.226 4.340 0.017 0.000 0.275 238 L C -0.377 176.470 176.870 -0.037 0.000 1.056 238 L CA -0.413 54.413 54.840 -0.024 0.000 0.804 238 L CB 0.916 42.822 42.059 -0.255 0.000 1.203 238 L HN 0.707 nan 8.230 nan 0.000 0.440 239 A N 5.010 127.768 122.820 -0.104 0.000 2.343 239 A HA 0.810 5.140 4.320 0.017 0.000 0.316 239 A C -1.602 175.898 177.584 -0.141 0.000 1.104 239 A CA -0.471 51.472 52.037 -0.157 0.000 0.768 239 A CB 0.921 19.720 19.000 -0.335 0.000 1.213 239 A HN 0.571 nan 8.150 nan 0.000 0.456 240 L N 1.290 122.431 121.223 -0.138 0.000 2.386 240 L HA 0.870 5.220 4.340 0.017 0.000 0.271 240 L C 0.153 176.951 176.870 -0.120 0.000 0.993 240 L CA -0.163 54.531 54.840 -0.244 0.000 0.819 240 L CB 2.156 44.105 42.059 -0.184 0.000 1.294 240 L HN 0.902 nan 8.230 nan 0.000 0.414 241 A N 1.351 124.042 122.820 -0.214 0.000 2.488 241 A HA 0.744 5.073 4.320 0.017 0.000 0.298 241 A C -1.434 176.127 177.584 -0.038 0.000 1.044 241 A CA -0.596 51.424 52.037 -0.028 0.000 0.693 241 A CB 1.822 20.905 19.000 0.137 0.000 1.272 241 A HN 0.767 nan 8.150 nan 0.000 0.402 242 C N 2.386 121.736 119.300 0.084 0.000 2.660 242 C HA 0.861 5.331 4.460 0.017 0.000 0.336 242 C C 0.317 175.363 174.990 0.093 0.000 1.058 242 C CA 0.718 59.801 59.018 0.108 0.000 1.368 242 C CB -0.215 27.651 27.740 0.211 0.000 1.884 242 C HN 1.680 nan 8.230 nan 0.000 0.454 243 G N 5.364 114.208 108.800 0.074 0.000 2.649 243 G HA2 0.764 4.734 3.960 0.017 0.000 0.290 243 G HA3 0.764 4.734 3.960 0.017 0.000 0.290 243 G C -3.232 171.703 174.900 0.058 0.000 1.426 243 G CA -0.704 44.446 45.100 0.084 0.000 0.794 243 G HN 0.507 nan 8.290 nan 0.000 0.483 244 P HA 0.187 nan 4.420 nan 0.000 0.268 244 P C -2.036 175.279 177.300 0.025 0.000 1.208 244 P CA -0.857 62.270 63.100 0.045 0.000 0.777 244 P CB 1.054 32.790 31.700 0.060 0.000 0.875 245 P HA -0.172 nan 4.420 nan 0.000 0.217 245 P C -0.998 176.232 177.300 -0.118 0.000 1.162 245 P CA 2.706 65.786 63.100 -0.034 0.000 0.901 245 P CB -1.807 29.888 31.700 -0.009 0.000 0.793 246 P HA -0.171 nan 4.420 nan 0.000 0.218 246 P C 1.787 178.965 177.300 -0.203 0.000 1.148 246 P CA 1.631 64.608 63.100 -0.205 0.000 0.822 246 P CB -0.424 31.398 31.700 0.203 0.000 0.784 247 M N -0.761 118.834 119.600 -0.010 0.000 2.123 247 M HA -0.104 4.386 4.480 0.017 0.000 0.263 247 M C 1.879 178.179 176.300 0.001 0.000 1.069 247 M CA 1.756 57.086 55.300 0.051 0.000 1.133 247 M CB -0.377 32.282 32.600 0.099 0.000 1.356 247 M HN -0.250 nan 8.290 nan 0.000 0.415 248 I N 0.865 121.428 120.570 -0.011 0.000 2.208 248 I HA -0.295 3.885 4.170 0.017 0.000 0.245 248 I C 2.314 178.397 176.117 -0.057 0.000 1.097 248 I CA 1.458 62.775 61.300 0.029 0.000 1.363 248 I CB -1.711 36.320 38.000 0.052 0.000 1.051 248 I HN 0.493 nan 8.210 nan 0.000 0.413 249 Q N 0.306 119.971 119.800 -0.225 0.000 1.723 249 Q HA -0.202 4.147 4.340 0.017 0.000 0.363 249 Q C 2.288 178.102 176.000 -0.309 0.000 0.987 249 Q CA 2.000 57.553 55.803 -0.418 0.000 0.896 249 Q CB -0.308 27.846 28.738 -0.973 0.000 0.941 249 Q HN 0.321 nan 8.270 nan 0.000 0.410 250 F N 0.150 120.132 119.950 0.054 0.000 2.075 250 F HA -0.091 4.444 4.527 0.012 0.000 0.297 250 F C 2.355 178.172 175.800 0.028 0.000 1.113 250 F CA 1.061 59.090 58.000 0.048 0.000 1.218 250 F CB -1.213 37.834 39.000 0.078 0.000 0.984 250 F HN 0.169 nan 8.300 nan 0.000 0.472 251 A N -0.678 122.251 122.820 0.180 0.000 2.168 251 A HA 0.131 4.461 4.320 0.017 0.000 0.215 251 A C 1.947 179.532 177.584 0.002 0.000 1.152 251 A CA 1.190 53.275 52.037 0.080 0.000 0.716 251 A CB -0.725 18.340 19.000 0.108 0.000 0.794 251 A HN 0.454 nan 8.150 nan 0.000 0.465 252 I N -1.914 118.642 120.570 -0.023 0.000 3.674 252 I HA -0.054 4.126 4.170 0.017 0.000 0.248 252 I C 2.526 178.524 176.117 -0.197 0.000 1.134 252 I CA 0.835 62.089 61.300 -0.077 0.000 1.519 252 I CB -0.471 37.517 38.000 -0.020 0.000 1.598 252 I HN 0.222 nan 8.210 nan 0.000 0.442 253 S N 2.633 118.171 115.700 -0.270 0.000 2.372 253 S HA -0.133 4.347 4.470 0.017 0.000 0.227 253 S C -0.584 173.861 174.600 -0.259 0.000 1.044 253 S CA 1.522 59.459 58.200 -0.439 0.000 1.050 253 S CB -2.328 60.671 63.200 -0.335 0.000 0.901 253 S HN 0.330 nan 8.310 nan 0.000 0.447 254 P HA -0.062 nan 4.420 nan 0.000 0.216 254 P C 0.864 178.121 177.300 -0.072 0.000 1.153 254 P CA 1.150 64.206 63.100 -0.073 0.000 0.848 254 P CB -0.227 31.465 31.700 -0.014 0.000 0.787 255 N N 0.162 118.817 118.700 -0.075 0.000 2.120 255 N HA -0.072 4.678 4.740 0.017 0.000 0.188 255 N C 2.007 177.485 175.510 -0.054 0.000 1.024 255 N CA 0.986 54.001 53.050 -0.059 0.000 0.852 255 N CB -0.804 37.647 38.487 -0.061 0.000 1.003 255 N HN 0.222 nan 8.380 nan 0.000 0.424 256 L N 0.930 122.086 121.223 -0.111 0.000 2.201 256 L HA -0.081 4.269 4.340 0.017 0.000 0.212 256 L C 2.302 179.179 176.870 0.012 0.000 1.105 256 L CA 0.808 55.604 54.840 -0.073 0.000 0.775 256 L CB -0.246 41.609 42.059 -0.340 0.000 0.913 256 L HN 0.187 nan 8.230 nan 0.000 0.440 257 E N 0.601 120.758 120.200 -0.073 0.000 2.047 257 E HA -0.208 4.152 4.350 0.017 0.000 0.191 257 E C 2.033 178.626 176.600 -0.012 0.000 0.987 257 E CA 1.063 57.439 56.400 -0.041 0.000 0.799 257 E CB 0.198 29.860 29.700 -0.065 0.000 0.752 257 E HN 0.303 nan 8.360 nan 0.000 0.449 258 K N -0.323 120.066 120.400 -0.019 0.000 2.360 258 K HA -0.055 4.275 4.320 0.017 0.000 0.201 258 K C 1.365 177.958 176.600 -0.012 0.000 1.046 258 K CA 0.877 57.155 56.287 -0.016 0.000 0.945 258 K CB 0.056 32.545 32.500 -0.019 0.000 0.750 258 K HN 0.242 nan 8.250 nan 0.000 0.464 259 M N 0.855 120.465 119.600 0.018 0.000 2.493 259 M HA 0.088 4.578 4.480 0.017 0.000 0.244 259 M C -0.631 175.628 176.300 -0.068 0.000 1.182 259 M CA 0.056 55.361 55.300 0.009 0.000 0.981 259 M CB 0.540 33.203 32.600 0.106 0.000 1.551 259 M HN -0.129 nan 8.290 nan 0.000 0.476 260 K N 0.377 120.752 120.400 -0.042 0.000 3.653 260 K HA -0.195 4.135 4.320 0.017 0.000 0.275 260 K C -1.651 174.875 176.600 -0.122 0.000 0.962 260 K CA 0.946 57.187 56.287 -0.077 0.000 0.773 260 K CB -2.298 30.138 32.500 -0.107 0.000 1.463 260 K HN 0.369 nan 8.250 nan 0.000 0.450 261 Y N 0.276 120.535 120.300 -0.069 0.000 2.335 261 Y HA 0.179 4.738 4.550 0.015 0.000 0.338 261 Y C 0.731 176.601 175.900 -0.050 0.000 0.977 261 Y CA -1.215 56.849 58.100 -0.060 0.000 1.114 261 Y CB 1.327 39.740 38.460 -0.078 0.000 1.182 261 Y HN 0.130 nan 8.280 nan 0.000 0.463 262 D N 3.379 123.852 120.400 0.122 0.000 2.389 262 D HA -0.042 4.608 4.640 0.017 0.000 0.263 262 D C 0.923 177.281 176.300 0.096 0.000 1.255 262 D CA 0.385 54.429 54.000 0.074 0.000 0.914 262 D CB 0.825 41.655 40.800 0.051 0.000 1.116 262 D HN 0.587 nan 8.370 nan 0.000 0.502 263 M N 4.186 123.824 119.600 0.063 0.000 2.080 263 M HA -0.133 4.357 4.480 0.017 0.000 0.260 263 M C 1.791 178.170 176.300 0.132 0.000 1.068 263 M CA 1.943 57.291 55.300 0.082 0.000 1.109 263 M CB -0.487 32.128 32.600 0.026 0.000 1.342 263 M HN 0.584 nan 8.290 nan 0.000 0.405 264 A N 0.025 122.889 122.820 0.074 0.000 1.824 264 A HA -0.174 4.156 4.320 0.017 0.000 0.215 264 A C 1.822 179.427 177.584 0.036 0.000 1.209 264 A CA 2.060 54.126 52.037 0.048 0.000 0.614 264 A CB -1.245 17.770 19.000 0.025 0.000 0.852 264 A HN 0.684 nan 8.150 nan 0.000 0.447 265 N N -0.517 118.202 118.700 0.031 0.000 2.575 265 N HA 0.031 4.781 4.740 0.017 0.000 0.192 265 N C 0.556 176.082 175.510 0.027 0.000 1.200 265 N CA 0.576 53.638 53.050 0.020 0.000 0.897 265 N CB 0.121 38.619 38.487 0.018 0.000 0.990 265 N HN 0.357 nan 8.380 nan 0.000 0.449 266 S N -0.378 115.359 115.700 0.062 0.000 2.817 266 S HA 0.174 4.654 4.470 0.017 0.000 0.262 266 S C -0.898 173.766 174.600 0.106 0.000 1.051 266 S CA -0.565 57.682 58.200 0.080 0.000 1.185 266 S CB 0.316 63.609 63.200 0.154 0.000 1.152 266 S HN 0.224 nan 8.310 nan 0.000 0.653 267 F N 3.380 123.270 119.950 -0.100 0.000 2.477 267 F HA 0.665 5.203 4.527 0.018 0.000 0.335 267 F C -0.713 174.993 175.800 -0.157 0.000 1.130 267 F CA -1.257 56.653 58.000 -0.151 0.000 0.948 267 F CB 1.440 40.363 39.000 -0.129 0.000 1.154 267 F HN -0.057 nan 8.300 nan 0.000 0.439 268 V N 4.585 124.043 119.914 -0.761 0.000 2.823 268 V HA 0.912 5.042 4.120 0.017 0.000 0.312 268 V C -1.026 174.480 176.094 -0.979 0.000 1.072 268 V CA -1.026 60.821 62.300 -0.756 0.000 0.937 268 V CB 1.125 32.647 31.823 -0.501 0.000 1.013 268 V HN 0.804 nan 8.190 nan 0.000 0.430 269 V N 0.499 119.979 119.914 -0.722 0.000 2.656 269 V HA 0.769 4.899 4.120 0.017 0.000 0.307 269 V C -0.699 175.201 176.094 -0.323 0.000 1.051 269 V CA -0.455 61.528 62.300 -0.528 0.000 0.893 269 V CB 1.335 32.934 31.823 -0.374 0.000 0.999 269 V HN 0.743 nan 8.190 nan 0.000 0.426 270 F N 0.000 119.880 119.950 -0.116 0.000 2.286 270 F HA 0.000 4.536 4.527 0.016 0.000 0.279 270 F CA 0.000 57.920 58.000 -0.133 0.000 1.383 270 F CB 0.000 38.913 39.000 -0.145 0.000 1.145 270 F HN 0.000 nan 8.300 nan 0.000 0.574