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 3jrm_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.745 174.700 0.074 0.000 1.109 1 T CA 0.000 62.138 62.100 0.064 0.000 1.349 1 T CB 0.000 68.904 68.868 0.061 0.000 0.612 2 T N 2.519 117.111 114.554 0.062 0.000 2.881 2 T HA 0.727 5.077 4.350 -0.000 0.000 0.291 2 T C -0.206 174.518 174.700 0.041 0.000 0.990 2 T CA -0.777 61.361 62.100 0.063 0.000 0.976 2 T CB 1.487 70.395 68.868 0.066 0.000 0.970 2 T HN 0.858 nan 8.240 nan 0.000 0.438 3 T N -0.105 114.473 114.554 0.041 0.000 2.908 3 T HA 0.857 5.207 4.350 -0.000 0.000 0.290 3 T C -0.900 173.805 174.700 0.007 0.000 1.034 3 T CA -0.862 61.255 62.100 0.028 0.000 1.010 3 T CB 1.952 70.848 68.868 0.047 0.000 1.068 3 T HN 0.513 nan 8.240 nan 0.000 0.481 4 V N 0.749 120.659 119.914 -0.008 0.000 2.971 4 V HA 0.910 5.030 4.120 -0.000 0.000 0.309 4 V C -0.468 175.619 176.094 -0.012 0.000 1.130 4 V CA -0.028 62.248 62.300 -0.040 0.000 0.964 4 V CB 1.971 33.745 31.823 -0.081 0.000 1.029 4 V HN 1.496 nan 8.190 nan 0.000 0.427 5 G N 5.802 114.599 108.800 -0.006 0.000 2.707 5 G HA2 0.705 4.665 3.960 -0.000 0.000 0.299 5 G HA3 0.705 4.665 3.960 -0.000 0.000 0.299 5 G C -1.193 173.724 174.900 0.028 0.000 1.442 5 G CA -0.401 44.714 45.100 0.024 0.000 1.009 5 G HN 1.327 nan 8.290 nan 0.000 0.515 6 I N -0.175 120.419 120.570 0.041 0.000 2.846 6 I HA 0.923 5.093 4.170 -0.000 0.000 0.307 6 I C -0.121 176.057 176.117 0.101 0.000 1.053 6 I CA -0.987 60.361 61.300 0.081 0.000 1.050 6 I CB 2.817 40.887 38.000 0.117 0.000 1.239 6 I HN 0.480 nan 8.210 nan 0.000 0.439 7 T N 2.620 117.257 114.554 0.139 0.000 2.856 7 T HA 0.771 5.121 4.350 -0.000 0.000 0.283 7 T C -0.506 174.297 174.700 0.171 0.000 1.008 7 T CA -0.650 61.516 62.100 0.110 0.000 0.997 7 T CB 1.751 70.648 68.868 0.049 0.000 0.992 7 T HN 0.662 nan 8.240 nan 0.000 0.454 8 L N 1.137 122.412 121.223 0.085 0.000 2.171 8 L HA 0.564 4.904 4.340 -0.000 0.000 0.253 8 L C 1.753 178.630 176.870 0.012 0.000 1.054 8 L CA -1.385 53.484 54.840 0.048 0.000 0.927 8 L CB 1.150 43.218 42.059 0.015 0.000 1.513 8 L HN 0.628 nan 8.230 nan 0.000 0.471 9 K N -0.003 120.393 120.400 -0.007 0.000 2.057 9 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 9 K C -0.153 176.432 176.600 -0.026 0.000 1.049 9 K CA 1.453 57.730 56.287 -0.017 0.000 0.931 9 K CB 0.077 32.565 32.500 -0.020 0.000 0.714 9 K HN 0.474 nan 8.250 nan 0.000 0.440 10 D N -1.028 119.360 120.400 -0.021 0.000 2.740 10 D HA 0.267 4.907 4.640 -0.000 0.000 0.301 10 D C -0.996 175.296 176.300 -0.013 0.000 1.408 10 D CA 0.086 54.071 54.000 -0.024 0.000 0.808 10 D CB 1.213 42.000 40.800 -0.022 0.000 1.128 10 D HN 0.118 nan 8.370 nan 0.000 0.465 11 A N -0.241 122.575 122.820 -0.006 0.000 2.609 11 A HA 0.719 5.039 4.320 -0.000 0.000 0.291 11 A C -1.344 176.251 177.584 0.019 0.000 1.096 11 A CA -0.560 51.481 52.037 0.008 0.000 0.684 11 A CB 1.826 20.829 19.000 0.004 0.000 1.282 11 A HN -0.068 nan 8.150 nan 0.000 0.412 12 V N 1.116 121.046 119.914 0.028 0.000 2.638 12 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 12 V C -0.944 175.160 176.094 0.016 0.000 1.052 12 V CA -0.163 62.161 62.300 0.039 0.000 0.885 12 V CB 1.572 33.435 31.823 0.068 0.000 0.999 12 V HN 0.701 nan 8.190 nan 0.000 0.424 13 I N 5.253 125.833 120.570 0.017 0.000 2.433 13 I HA 0.593 4.763 4.170 -0.000 0.000 0.292 13 I C -0.253 175.863 176.117 -0.003 0.000 1.001 13 I CA -0.210 61.084 61.300 -0.011 0.000 1.119 13 I CB 1.777 39.772 38.000 -0.009 0.000 1.289 13 I HN 0.422 nan 8.210 nan 0.000 0.438 14 M N 5.414 125.000 119.600 -0.022 0.000 2.393 14 M HA 0.818 5.298 4.480 -0.000 0.000 0.299 14 M C -0.894 175.394 176.300 -0.020 0.000 1.103 14 M CA -0.528 54.773 55.300 0.000 0.000 0.910 14 M CB 2.472 35.096 32.600 0.040 0.000 1.659 14 M HN 0.677 nan 8.290 nan 0.000 0.445 15 A N 1.424 124.237 122.820 -0.012 0.000 2.572 15 A HA 0.973 5.293 4.320 -0.000 0.000 0.295 15 A C -0.657 176.921 177.584 -0.010 0.000 1.072 15 A CA -0.570 51.454 52.037 -0.021 0.000 0.691 15 A CB 1.954 20.936 19.000 -0.030 0.000 1.291 15 A HN 0.829 nan 8.150 nan 0.000 0.404 16 T N -1.462 113.083 114.554 -0.016 0.000 2.812 16 T HA 0.779 5.129 4.350 -0.000 0.000 0.294 16 T C -0.497 174.195 174.700 -0.013 0.000 1.159 16 T CA -0.275 61.821 62.100 -0.008 0.000 1.008 16 T CB 1.548 70.411 68.868 -0.009 0.000 1.289 16 T HN 1.025 nan 8.240 nan 0.000 0.514 17 E N 0.218 120.417 120.200 -0.003 0.000 2.469 17 E HA 0.642 4.992 4.350 -0.000 0.000 0.246 17 E C 0.159 176.757 176.600 -0.004 0.000 0.969 17 E CA -1.116 55.281 56.400 -0.005 0.000 0.881 17 E CB 0.844 30.545 29.700 0.003 0.000 1.320 17 E HN 0.558 nan 8.360 nan 0.000 0.421 18 R N -0.523 119.978 120.500 0.000 0.000 2.572 18 R HA 0.259 4.599 4.340 -0.000 0.000 0.370 18 R C -0.067 176.247 176.300 0.022 0.000 1.005 18 R CA -0.359 55.742 56.100 0.001 0.000 1.146 18 R CB 0.536 30.831 30.300 -0.009 0.000 1.390 18 R HN 0.415 nan 8.270 nan 0.000 0.553 19 R N 1.366 121.883 120.500 0.028 0.000 2.390 19 R HA 0.284 4.624 4.340 -0.000 0.000 0.291 19 R C -0.787 175.543 176.300 0.049 0.000 1.070 19 R CA -0.058 56.066 56.100 0.040 0.000 1.014 19 R CB 0.956 31.276 30.300 0.034 0.000 1.007 19 R HN -0.202 nan 8.270 nan 0.000 0.466 20 V N 4.274 124.227 119.914 0.065 0.000 2.444 20 V HA 0.336 4.456 4.120 -0.000 0.000 0.294 20 V C -0.283 175.828 176.094 0.029 0.000 1.022 20 V CA -0.736 61.605 62.300 0.069 0.000 0.850 20 V CB 1.663 33.563 31.823 0.129 0.000 0.992 20 V HN 1.011 nan 8.190 nan 0.000 0.426 21 T N 2.095 116.660 114.554 0.018 0.000 2.912 21 T HA 0.675 5.025 4.350 -0.000 0.000 0.288 21 T C -0.370 174.320 174.700 -0.018 0.000 1.030 21 T CA -0.679 61.419 62.100 -0.004 0.000 1.020 21 T CB 2.106 70.997 68.868 0.038 0.000 1.056 21 T HN 0.553 nan 8.240 nan 0.000 0.480 22 M N 2.830 122.401 119.600 -0.049 0.000 2.131 22 M HA 0.354 4.834 4.480 -0.000 0.000 0.345 22 M C -0.164 176.178 176.300 0.070 0.000 1.060 22 M CA 0.159 55.453 55.300 -0.009 0.000 1.011 22 M CB -0.457 32.103 32.600 -0.068 0.000 1.328 22 M HN 1.105 nan 8.290 nan 0.000 0.396 23 E N 2.245 122.484 120.200 0.065 0.000 2.973 23 E HA -0.348 4.002 4.350 -0.000 0.000 0.318 23 E C 0.255 176.910 176.600 0.092 0.000 1.406 23 E CA 2.573 59.019 56.400 0.077 0.000 1.522 23 E CB -0.654 29.099 29.700 0.087 0.000 1.856 23 E HN 0.991 nan 8.360 nan 0.000 0.541 24 N N 0.136 118.899 118.700 0.106 0.000 2.467 24 N HA 0.004 4.744 4.740 -0.000 0.000 0.184 24 N C 0.313 175.922 175.510 0.166 0.000 1.106 24 N CA 0.331 53.442 53.050 0.101 0.000 0.892 24 N CB 0.071 38.596 38.487 0.065 0.000 0.969 24 N HN 0.130 nan 8.380 nan 0.000 0.454 25 F N 2.514 122.462 119.950 -0.003 0.000 2.404 25 F HA 0.380 4.907 4.527 -0.000 0.000 0.359 25 F C -0.252 175.534 175.800 -0.023 0.000 1.134 25 F CA -2.412 55.579 58.000 -0.015 0.000 1.160 25 F CB -0.098 38.891 39.000 -0.018 0.000 1.186 25 F HN -0.067 nan 8.300 nan 0.000 0.526 26 I N 8.468 129.246 120.570 0.347 0.000 2.372 26 I HA -0.046 4.124 4.170 -0.000 0.000 0.298 26 I C 1.491 177.576 176.117 -0.053 0.000 1.137 26 I CA 0.250 61.613 61.300 0.105 0.000 1.314 26 I CB 0.346 38.405 38.000 0.099 0.000 1.444 26 I HN 0.667 nan 8.210 nan 0.000 0.541 27 M N 4.253 123.632 119.600 -0.368 0.000 2.287 27 M HA 0.032 4.512 4.480 -0.000 0.000 0.266 27 M C 0.200 176.050 176.300 -0.750 0.000 1.079 27 M CA 1.174 56.048 55.300 -0.709 0.000 1.146 27 M CB 0.140 32.208 32.600 -0.887 0.000 1.374 27 M HN 0.517 nan 8.290 nan 0.000 0.435 28 H N -0.183 118.839 119.070 -0.081 0.000 2.782 28 H HA 0.267 4.823 4.556 -0.000 0.000 0.347 28 H C -0.262 175.055 175.328 -0.017 0.000 1.038 28 H CA -0.344 55.680 56.048 -0.039 0.000 1.255 28 H CB 1.213 30.951 29.762 -0.041 0.000 1.623 28 H HN 0.057 nan 8.280 nan 0.000 0.525 29 K N 0.979 121.437 120.400 0.097 0.000 2.400 29 K HA 0.104 4.424 4.320 -0.000 0.000 0.194 29 K C 0.108 176.737 176.600 0.049 0.000 1.033 29 K CA 0.375 56.697 56.287 0.059 0.000 1.021 29 K CB 0.606 33.130 32.500 0.040 0.000 0.808 29 K HN 0.298 nan 8.250 nan 0.000 0.505 30 N N 1.291 120.025 118.700 0.056 0.000 2.723 30 N HA 0.112 4.852 4.740 -0.000 0.000 0.290 30 N C -0.495 175.015 175.510 0.000 0.000 1.882 30 N CA -0.107 52.955 53.050 0.019 0.000 0.851 30 N CB 1.503 39.996 38.487 0.010 0.000 1.234 30 N HN 0.100 nan 8.380 nan 0.000 0.491 31 G N 0.236 109.038 108.800 0.004 0.000 2.562 31 G HA2 0.254 4.214 3.960 -0.000 0.000 0.275 31 G HA3 0.254 4.214 3.960 -0.000 0.000 0.275 31 G C -0.218 174.659 174.900 -0.038 0.000 1.196 31 G CA -0.244 44.842 45.100 -0.023 0.000 0.908 31 G HN 0.109 nan 8.290 nan 0.000 0.524 32 K N -0.140 120.233 120.400 -0.045 0.000 2.274 32 K HA 0.361 4.681 4.320 -0.000 0.000 0.262 32 K C 0.058 176.564 176.600 -0.156 0.000 0.961 32 K CA -0.573 55.613 56.287 -0.168 0.000 0.833 32 K CB 1.070 33.410 32.500 -0.266 0.000 1.102 32 K HN 0.448 nan 8.250 nan 0.000 0.436 33 K N 2.937 123.211 120.400 -0.211 0.000 2.438 33 K HA 0.136 4.456 4.320 -0.000 0.000 0.206 33 K C -0.468 176.086 176.600 -0.077 0.000 1.081 33 K CA -0.295 55.978 56.287 -0.023 0.000 1.053 33 K CB 0.617 33.134 32.500 0.029 0.000 0.908 33 K HN 0.261 nan 8.250 nan 0.000 0.556 34 L N 0.795 121.786 121.223 -0.387 0.000 2.356 34 L HA 0.545 4.885 4.340 -0.000 0.000 0.277 34 L C -1.659 174.939 176.870 -0.453 0.000 0.996 34 L CA -0.507 54.216 54.840 -0.195 0.000 0.822 34 L CB 0.876 42.888 42.059 -0.079 0.000 1.256 34 L HN -0.124 nan 8.230 nan 0.000 0.413 35 F N 2.544 122.534 119.950 0.067 0.000 2.569 35 F HA 0.448 4.975 4.527 -0.000 0.000 0.312 35 F C -0.161 175.558 175.800 -0.134 0.000 1.109 35 F CA -0.560 57.429 58.000 -0.019 0.000 0.919 35 F CB 1.952 40.923 39.000 -0.048 0.000 1.211 35 F HN 0.463 nan 8.300 nan 0.000 0.446 36 Q N 3.596 123.242 119.800 -0.257 0.000 2.304 36 Q HA 0.402 4.742 4.340 -0.000 0.000 0.260 36 Q C 0.342 176.194 176.000 -0.247 0.000 0.965 36 Q CA -0.044 55.339 55.803 -0.700 0.000 0.898 36 Q CB 0.899 28.944 28.738 -1.155 0.000 1.196 36 Q HN 0.867 nan 8.270 nan 0.000 0.402 37 I N -0.639 119.826 120.570 -0.174 0.000 4.240 37 I HA 0.537 4.707 4.170 -0.000 0.000 0.331 37 I C -0.292 175.774 176.117 -0.084 0.000 1.381 37 I CA -0.320 60.924 61.300 -0.094 0.000 1.136 37 I CB 0.798 38.766 38.000 -0.054 0.000 1.137 37 I HN 0.379 nan 8.210 nan 0.000 0.411 38 D N -0.134 120.205 120.400 -0.102 0.000 2.713 38 D HA 0.239 4.879 4.640 -0.000 0.000 0.306 38 D C 0.671 176.903 176.300 -0.112 0.000 1.299 38 D CA 0.038 53.998 54.000 -0.068 0.000 0.823 38 D CB 1.744 42.540 40.800 -0.006 0.000 1.353 38 D HN -0.117 nan 8.370 nan 0.000 0.447 39 T N -0.229 114.242 114.554 -0.138 0.000 2.684 39 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 39 T C 0.895 175.286 174.700 -0.514 0.000 1.036 39 T CA 1.568 63.441 62.100 -0.378 0.000 1.148 39 T CB -0.296 68.262 68.868 -0.517 0.000 0.863 39 T HN 0.390 nan 8.240 nan 0.000 0.436 40 Y N 1.271 121.623 120.300 0.087 0.000 2.734 40 Y HA 0.432 4.982 4.550 -0.000 0.000 0.278 40 Y C 0.184 176.168 175.900 0.139 0.000 1.108 40 Y CA -0.750 57.424 58.100 0.124 0.000 1.211 40 Y CB 0.105 38.624 38.460 0.099 0.000 1.182 40 Y HN -0.010 nan 8.280 nan 0.000 0.547 41 T N -0.079 114.591 114.554 0.195 0.000 2.886 41 T HA 0.718 5.068 4.350 -0.000 0.000 0.292 41 T C 0.152 174.939 174.700 0.146 0.000 1.012 41 T CA -0.828 61.374 62.100 0.170 0.000 0.982 41 T CB 1.892 70.817 68.868 0.095 0.000 1.018 41 T HN 0.389 nan 8.240 nan 0.000 0.451 42 G N 1.458 110.397 108.800 0.232 0.000 2.533 42 G HA2 0.768 4.728 3.960 -0.000 0.000 0.304 42 G HA3 0.768 4.728 3.960 -0.000 0.000 0.304 42 G C -1.479 173.533 174.900 0.186 0.000 1.263 42 G CA -0.742 44.514 45.100 0.260 0.000 0.964 42 G HN 0.697 nan 8.290 nan 0.000 0.479 43 M N 1.439 121.152 119.600 0.188 0.000 2.386 43 M HA 0.516 4.996 4.480 -0.000 0.000 0.293 43 M C -0.349 176.076 176.300 0.209 0.000 1.120 43 M CA -0.639 54.757 55.300 0.160 0.000 0.909 43 M CB 2.455 35.114 32.600 0.100 0.000 1.661 43 M HN 0.715 nan 8.290 nan 0.000 0.452 44 T N 2.665 117.315 114.554 0.160 0.000 2.888 44 T HA 0.794 5.144 4.350 -0.000 0.000 0.284 44 T C -0.451 174.332 174.700 0.138 0.000 1.017 44 T CA -0.811 61.383 62.100 0.156 0.000 1.022 44 T CB 1.187 70.117 68.868 0.103 0.000 1.013 44 T HN 0.666 nan 8.240 nan 0.000 0.465 45 I N -0.196 120.467 120.570 0.155 0.000 2.569 45 I HA 0.931 5.101 4.170 -0.000 0.000 0.296 45 I C -0.519 175.653 176.117 0.091 0.000 1.028 45 I CA -1.438 59.930 61.300 0.112 0.000 1.082 45 I CB 1.751 39.825 38.000 0.123 0.000 1.264 45 I HN 0.974 nan 8.210 nan 0.000 0.429 46 A N 3.661 126.522 122.820 0.069 0.000 2.556 46 A HA 1.023 5.343 4.320 -0.000 0.000 0.294 46 A C 0.037 177.653 177.584 0.054 0.000 1.091 46 A CA -0.143 51.932 52.037 0.063 0.000 0.704 46 A CB 1.137 20.176 19.000 0.065 0.000 1.300 46 A HN 2.042 nan 8.150 nan 0.000 0.406 47 G N -0.835 107.996 108.800 0.052 0.000 2.451 47 G HA2 0.294 4.254 3.960 -0.000 0.000 0.208 47 G HA3 0.294 4.254 3.960 -0.000 0.000 0.208 47 G C -0.553 174.372 174.900 0.042 0.000 1.248 47 G CA -0.199 44.929 45.100 0.046 0.000 0.989 47 G HN 1.984 nan 8.290 nan 0.000 0.559 48 L N 0.929 122.176 121.223 0.040 0.000 2.477 48 L HA 0.418 4.757 4.340 -0.000 0.000 0.272 48 L C 1.894 178.782 176.870 0.029 0.000 1.157 48 L CA 0.651 55.511 54.840 0.034 0.000 0.889 48 L CB 1.200 43.279 42.059 0.033 0.000 1.158 48 L HN 0.703 nan 8.230 nan 0.000 0.473 49 V N 5.309 125.237 119.914 0.024 0.000 2.295 49 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 49 V C 2.177 178.270 176.094 -0.002 0.000 1.049 49 V CA 2.203 64.513 62.300 0.017 0.000 1.024 49 V CB -1.387 30.447 31.823 0.017 0.000 0.648 49 V HN 1.074 nan 8.190 nan 0.000 0.447 50 G N -0.190 108.608 108.800 -0.003 0.000 2.491 50 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 50 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 50 G C 1.250 176.140 174.900 -0.015 0.000 1.180 50 G CA 1.267 46.358 45.100 -0.015 0.000 0.774 50 G HN 0.505 nan 8.290 nan 0.000 0.562 51 D N 0.917 121.333 120.400 0.027 0.000 2.104 51 D HA -0.048 4.592 4.640 -0.000 0.000 0.194 51 D C 2.846 179.147 176.300 0.001 0.000 0.994 51 D CA 1.359 55.421 54.000 0.102 0.000 0.830 51 D CB -0.601 40.305 40.800 0.176 0.000 0.959 51 D HN 0.310 nan 8.370 nan 0.000 0.452 52 A N 0.762 123.566 122.820 -0.027 0.000 1.877 52 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 52 A C 2.139 179.615 177.584 -0.179 0.000 1.186 52 A CA 1.628 53.615 52.037 -0.084 0.000 0.620 52 A CB -0.660 18.326 19.000 -0.023 0.000 0.822 52 A HN 0.241 nan 8.150 nan 0.000 0.443 53 Q N -0.562 119.143 119.800 -0.158 0.000 2.050 53 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 53 Q C 2.184 178.012 176.000 -0.286 0.000 0.980 53 Q CA 1.575 57.242 55.803 -0.226 0.000 0.840 53 Q CB -0.417 28.241 28.738 -0.134 0.000 0.898 53 Q HN 0.478 nan 8.270 nan 0.000 0.424 54 V N 1.469 121.220 119.914 -0.272 0.000 2.282 54 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 54 V C 2.246 177.941 176.094 -0.665 0.000 1.057 54 V CA 1.716 63.751 62.300 -0.441 0.000 1.032 54 V CB -0.556 31.037 31.823 -0.383 0.000 0.645 54 V HN 0.375 nan 8.190 nan 0.000 0.447 55 L N -0.651 120.249 121.223 -0.538 0.000 2.083 55 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 55 L C 2.456 179.121 176.870 -0.341 0.000 1.083 55 L CA 1.078 55.620 54.840 -0.496 0.000 0.752 55 L CB -0.557 41.228 42.059 -0.457 0.000 0.899 55 L HN 0.228 nan 8.230 nan 0.000 0.433 56 V N -0.120 119.570 119.914 -0.373 0.000 2.295 56 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 56 V C 2.618 178.540 176.094 -0.287 0.000 1.049 56 V CA 1.757 63.812 62.300 -0.408 0.000 1.024 56 V CB -0.605 30.739 31.823 -0.798 0.000 0.648 56 V HN 0.437 nan 8.190 nan 0.000 0.447 57 R N -1.145 119.195 120.500 -0.266 0.000 2.073 57 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 57 R C 2.358 178.679 176.300 0.035 0.000 1.134 57 R CA 2.003 58.029 56.100 -0.124 0.000 0.952 57 R CB -0.569 29.666 30.300 -0.108 0.000 0.850 57 R HN 0.572 nan 8.270 nan 0.000 0.433 58 Y N 0.063 120.288 120.300 -0.124 0.000 2.128 58 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 58 Y C 2.649 178.486 175.900 -0.105 0.000 1.154 58 Y CA 0.281 58.319 58.100 -0.103 0.000 1.149 58 Y CB -0.093 38.297 38.460 -0.116 0.000 0.976 58 Y HN 0.031 nan 8.280 nan 0.000 0.505 59 M N 0.373 119.997 119.600 0.039 0.000 2.132 59 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 59 M C 1.893 178.173 176.300 -0.033 0.000 1.065 59 M CA 1.475 56.760 55.300 -0.026 0.000 1.122 59 M CB -0.987 31.571 32.600 -0.071 0.000 1.365 59 M HN 0.172 nan 8.290 nan 0.000 0.411 60 K N 0.162 120.535 120.400 -0.045 0.000 2.020 60 K HA -0.137 4.183 4.320 -0.000 0.000 0.212 60 K C 2.114 178.705 176.600 -0.015 0.000 1.050 60 K CA 1.753 58.016 56.287 -0.040 0.000 0.929 60 K CB -0.316 32.153 32.500 -0.052 0.000 0.714 60 K HN 0.312 nan 8.250 nan 0.000 0.443 61 A N 1.432 124.254 122.820 0.003 0.000 1.877 61 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 61 A C 2.126 179.712 177.584 0.003 0.000 1.186 61 A CA 1.521 53.562 52.037 0.006 0.000 0.620 61 A CB -0.397 18.613 19.000 0.017 0.000 0.822 61 A HN 0.191 nan 8.150 nan 0.000 0.443 62 E N 0.044 120.243 120.200 -0.002 0.000 2.106 62 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 62 E C 1.997 178.613 176.600 0.028 0.000 0.984 62 E CA 0.845 57.245 56.400 0.000 0.000 0.806 62 E CB -0.248 29.437 29.700 -0.025 0.000 0.750 62 E HN 0.650 nan 8.360 nan 0.000 0.458 63 L N 0.073 121.298 121.223 0.004 0.000 2.179 63 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 63 L C 2.555 179.461 176.870 0.061 0.000 1.096 63 L CA 0.822 55.670 54.840 0.014 0.000 0.779 63 L CB -0.349 41.691 42.059 -0.031 0.000 0.922 63 L HN 0.149 nan 8.230 nan 0.000 0.443 64 E N 0.675 120.895 120.200 0.032 0.000 2.077 64 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 64 E C 2.219 178.848 176.600 0.048 0.000 0.989 64 E CA 1.147 57.565 56.400 0.031 0.000 0.800 64 E CB 0.055 29.760 29.700 0.008 0.000 0.746 64 E HN 0.221 nan 8.360 nan 0.000 0.452 65 L N 0.346 121.598 121.223 0.049 0.000 1.994 65 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 65 L C 2.205 179.117 176.870 0.070 0.000 1.071 65 L CA 1.957 56.823 54.840 0.042 0.000 0.745 65 L CB -1.068 41.009 42.059 0.030 0.000 0.892 65 L HN 0.280 nan 8.230 nan 0.000 0.431 66 Y N 0.405 120.693 120.300 -0.019 0.000 2.114 66 Y HA -0.339 4.211 4.550 -0.000 0.000 0.282 66 Y C 2.956 178.852 175.900 -0.007 0.000 1.165 66 Y CA 2.469 60.560 58.100 -0.015 0.000 1.148 66 Y CB -0.208 38.241 38.460 -0.017 0.000 0.972 66 Y HN 0.238 nan 8.280 nan 0.000 0.504 67 R N 0.043 120.663 120.500 0.200 0.000 2.081 67 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 67 R C 2.134 178.451 176.300 0.028 0.000 1.131 67 R CA 1.826 58.002 56.100 0.127 0.000 0.960 67 R CB -0.430 29.937 30.300 0.113 0.000 0.856 67 R HN 0.461 nan 8.270 nan 0.000 0.436 68 L N 0.285 121.515 121.223 0.012 0.000 2.056 68 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 68 L C 2.572 179.414 176.870 -0.046 0.000 1.078 68 L CA 1.473 56.306 54.840 -0.012 0.000 0.749 68 L CB -0.431 41.623 42.059 -0.008 0.000 0.901 68 L HN 0.316 nan 8.230 nan 0.000 0.433 69 Q N -0.444 119.306 119.800 -0.083 0.000 2.123 69 Q HA -0.141 4.199 4.340 -0.000 0.000 0.199 69 Q C 2.172 178.071 176.000 -0.168 0.000 0.966 69 Q CA 1.170 56.897 55.803 -0.126 0.000 0.845 69 Q CB 0.120 28.760 28.738 -0.163 0.000 0.907 69 Q HN 0.272 nan 8.270 nan 0.000 0.439 70 R N -0.347 120.016 120.500 -0.228 0.000 2.254 70 R HA 0.173 4.513 4.340 -0.000 0.000 0.193 70 R C 0.169 176.417 176.300 -0.087 0.000 0.929 70 R CA 0.217 56.186 56.100 -0.219 0.000 1.038 70 R CB 0.414 30.480 30.300 -0.389 0.000 1.009 70 R HN 0.095 nan 8.270 nan 0.000 0.512 71 R N -1.283 119.190 120.500 -0.045 0.000 4.000 71 R HA -0.146 4.194 4.340 -0.000 0.000 0.362 71 R C -0.434 175.885 176.300 0.032 0.000 1.183 71 R CA 1.018 57.117 56.100 -0.001 0.000 1.011 71 R CB -2.721 27.575 30.300 -0.005 0.000 1.501 71 R HN 0.235 nan 8.270 nan 0.000 0.553 72 V N -2.876 117.070 119.914 0.053 0.000 3.040 72 V HA 0.545 4.665 4.120 -0.000 0.000 0.312 72 V C 0.026 176.226 176.094 0.178 0.000 1.115 72 V CA -1.260 61.102 62.300 0.105 0.000 0.998 72 V CB 2.246 34.126 31.823 0.096 0.000 1.042 72 V HN 0.175 nan 8.190 nan 0.000 0.433 73 N N 2.434 121.242 118.700 0.180 0.000 2.479 73 N HA 0.340 5.080 4.740 -0.000 0.000 0.257 73 N C -0.059 175.558 175.510 0.179 0.000 1.232 73 N CA -0.177 52.987 53.050 0.190 0.000 0.920 73 N CB 0.605 39.210 38.487 0.196 0.000 1.105 73 N HN 0.920 nan 8.380 nan 0.000 0.444 74 M N 2.574 122.211 119.600 0.061 0.000 2.252 74 M HA 0.101 4.581 4.480 -0.000 0.000 0.348 74 M C -2.163 174.081 176.300 -0.093 0.000 1.334 74 M CA -1.048 54.112 55.300 -0.232 0.000 1.071 74 M CB 0.503 32.753 32.600 -0.583 0.000 1.763 74 M HN 0.316 nan 8.290 nan 0.000 0.452 75 P HA -0.078 nan 4.420 nan 0.000 0.266 75 P C 0.558 177.798 177.300 -0.101 0.000 1.193 75 P CA -0.186 62.887 63.100 -0.045 0.000 0.770 75 P CB 0.333 32.004 31.700 -0.049 0.000 0.836 76 I N 2.109 122.654 120.570 -0.041 0.000 2.226 76 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 76 I C 2.028 177.959 176.117 -0.310 0.000 1.100 76 I CA 1.684 62.953 61.300 -0.052 0.000 1.374 76 I CB -1.333 36.771 38.000 0.173 0.000 1.057 76 I HN 0.560 nan 8.210 nan 0.000 0.413 77 E N 0.991 120.974 120.200 -0.361 0.000 2.204 77 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 77 E C 2.262 178.585 176.600 -0.463 0.000 0.990 77 E CA 1.243 57.287 56.400 -0.593 0.000 0.821 77 E CB 0.111 29.670 29.700 -0.234 0.000 0.750 77 E HN 0.462 nan 8.360 nan 0.000 0.477 78 A N 0.150 122.787 122.820 -0.305 0.000 1.930 78 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 78 A C 2.332 179.739 177.584 -0.294 0.000 1.175 78 A CA 1.127 53.007 52.037 -0.262 0.000 0.627 78 A CB -0.412 18.441 19.000 -0.244 0.000 0.815 78 A HN 0.205 nan 8.150 nan 0.000 0.443 79 V N -0.033 119.697 119.914 -0.307 0.000 2.295 79 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 79 V C 3.051 178.980 176.094 -0.275 0.000 1.049 79 V CA 1.936 64.081 62.300 -0.259 0.000 1.024 79 V CB -1.266 30.441 31.823 -0.193 0.000 0.648 79 V HN 0.593 nan 8.190 nan 0.000 0.447 80 A N -0.186 122.378 122.820 -0.427 0.000 1.933 80 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 80 A C 2.386 179.791 177.584 -0.299 0.000 1.175 80 A CA 2.465 54.233 52.037 -0.447 0.000 0.628 80 A CB -0.923 17.494 19.000 -0.973 0.000 0.814 80 A HN 0.516 nan 8.150 nan 0.000 0.444 81 T N -0.013 114.363 114.554 -0.296 0.000 2.821 81 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 81 T C 1.814 176.435 174.700 -0.132 0.000 1.046 81 T CA 1.360 63.352 62.100 -0.181 0.000 1.139 81 T CB -0.315 68.457 68.868 -0.159 0.000 0.871 81 T HN 0.306 nan 8.240 nan 0.000 0.454 82 L N 1.005 122.140 121.223 -0.148 0.000 2.017 82 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 82 L C 2.172 178.988 176.870 -0.091 0.000 1.073 82 L CA 1.599 56.373 54.840 -0.111 0.000 0.745 82 L CB -0.755 41.227 42.059 -0.129 0.000 0.894 82 L HN 0.218 nan 8.230 nan 0.000 0.432 83 L N -1.371 119.787 121.223 -0.108 0.000 2.046 83 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 83 L C 2.689 179.522 176.870 -0.061 0.000 1.077 83 L CA 1.450 56.237 54.840 -0.089 0.000 0.747 83 L CB -0.697 41.303 42.059 -0.098 0.000 0.896 83 L HN 0.332 nan 8.230 nan 0.000 0.432 84 S N -0.003 115.657 115.700 -0.066 0.000 2.359 84 S HA -0.229 4.241 4.470 -0.000 0.000 0.222 84 S C 1.852 176.437 174.600 -0.026 0.000 1.038 84 S CA 1.847 60.021 58.200 -0.042 0.000 1.051 84 S CB -0.243 62.926 63.200 -0.052 0.000 0.944 84 S HN 0.458 nan 8.310 nan 0.000 0.433 85 N N 0.788 119.468 118.700 -0.032 0.000 2.104 85 N HA -0.062 4.678 4.740 -0.000 0.000 0.190 85 N C 1.838 177.352 175.510 0.006 0.000 1.024 85 N CA 1.416 54.457 53.050 -0.016 0.000 0.853 85 N CB -0.454 38.020 38.487 -0.021 0.000 1.008 85 N HN 0.480 nan 8.380 nan 0.000 0.424 86 M N 0.006 119.612 119.600 0.009 0.000 2.086 86 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 86 M C 1.679 178.050 176.300 0.119 0.000 1.067 86 M CA 1.224 56.558 55.300 0.057 0.000 1.116 86 M CB -0.180 32.440 32.600 0.033 0.000 1.348 86 M HN 0.026 nan 8.290 nan 0.000 0.407 87 L N 0.253 121.529 121.223 0.088 0.000 2.109 87 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 87 L C 2.190 179.102 176.870 0.071 0.000 1.086 87 L CA 1.552 56.478 54.840 0.143 0.000 0.760 87 L CB -1.231 40.877 42.059 0.081 0.000 0.910 87 L HN 0.415 nan 8.230 nan 0.000 0.437 88 N N -0.409 118.304 118.700 0.021 0.000 2.270 88 N HA -0.204 4.536 4.740 -0.000 0.000 0.181 88 N C 1.823 177.320 175.510 -0.022 0.000 1.016 88 N CA 0.844 53.881 53.050 -0.022 0.000 0.870 88 N CB 0.199 38.670 38.487 -0.026 0.000 0.979 88 N HN 0.422 nan 8.380 nan 0.000 0.431 89 Q N 0.061 119.869 119.800 0.013 0.000 2.152 89 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 89 Q C 1.310 177.320 176.000 0.017 0.000 0.985 89 Q CA 1.521 57.337 55.803 0.021 0.000 0.863 89 Q CB 0.174 28.936 28.738 0.040 0.000 0.904 89 Q HN 0.381 nan 8.270 nan 0.000 0.422 90 V N -1.730 118.196 119.914 0.020 0.000 2.933 90 V HA 0.172 4.292 4.120 -0.000 0.000 0.374 90 V C 1.074 177.134 176.094 -0.057 0.000 1.321 90 V CA -0.135 62.158 62.300 -0.011 0.000 1.290 90 V CB -0.048 31.750 31.823 -0.042 0.000 1.346 90 V HN 0.247 nan 8.190 nan 0.000 0.560 91 K N -0.032 120.292 120.400 -0.126 0.000 2.147 91 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 91 K C 1.463 177.900 176.600 -0.272 0.000 1.049 91 K CA 1.970 58.112 56.287 -0.241 0.000 0.936 91 K CB -0.547 31.716 32.500 -0.395 0.000 0.722 91 K HN 0.567 nan 8.250 nan 0.000 0.446 92 Y N 0.311 120.605 120.300 -0.010 0.000 2.544 92 Y HA 0.197 4.747 4.550 -0.000 0.000 0.286 92 Y C 1.091 176.974 175.900 -0.030 0.000 1.141 92 Y CA 0.029 58.120 58.100 -0.015 0.000 1.299 92 Y CB 0.401 38.854 38.460 -0.012 0.000 1.030 92 Y HN -0.033 nan 8.280 nan 0.000 0.543 93 M N 1.505 121.134 119.600 0.049 0.000 2.952 93 M HA 0.243 4.723 4.480 -0.000 0.000 0.259 93 M C -2.717 173.516 176.300 -0.110 0.000 1.306 93 M CA -1.617 53.671 55.300 -0.020 0.000 0.626 93 M CB 1.137 33.721 32.600 -0.027 0.000 1.423 93 M HN -0.190 nan 8.290 nan 0.000 0.459 94 P HA 0.096 nan 4.420 nan 0.000 0.274 94 P C -1.180 176.034 177.300 -0.144 0.000 1.246 94 P CA -0.077 62.967 63.100 -0.094 0.000 0.795 94 P CB 0.526 32.209 31.700 -0.028 0.000 1.006 95 Y N 0.604 120.896 120.300 -0.012 0.000 2.587 95 Y HA 0.136 4.686 4.550 -0.000 0.000 0.344 95 Y C 1.557 177.448 175.900 -0.015 0.000 1.061 95 Y CA 0.092 58.181 58.100 -0.018 0.000 1.370 95 Y CB -0.091 38.354 38.460 -0.025 0.000 1.163 95 Y HN 0.118 nan 8.280 nan 0.000 0.527 96 M N 6.055 125.719 119.600 0.106 0.000 3.436 96 M HA 0.221 4.701 4.480 -0.000 0.000 0.240 96 M C -0.781 175.560 176.300 0.069 0.000 1.469 96 M CA -0.190 55.149 55.300 0.066 0.000 1.622 96 M CB -0.491 32.132 32.600 0.038 0.000 1.098 96 M HN 0.464 nan 8.290 nan 0.000 0.568 97 V N -1.229 118.729 119.914 0.075 0.000 3.130 97 V HA 0.610 4.730 4.120 -0.000 0.000 0.310 97 V C -1.084 175.039 176.094 0.047 0.000 1.158 97 V CA -0.948 61.385 62.300 0.056 0.000 1.029 97 V CB 2.318 34.166 31.823 0.043 0.000 1.057 97 V HN 0.482 nan 8.190 nan 0.000 0.436 98 Q N 1.735 121.562 119.800 0.045 0.000 2.330 98 Q HA 0.730 5.070 4.340 -0.000 0.000 0.269 98 Q C -1.567 174.462 176.000 0.048 0.000 1.022 98 Q CA -0.553 55.279 55.803 0.048 0.000 0.796 98 Q CB 2.509 31.281 28.738 0.058 0.000 1.271 98 Q HN 0.749 nan 8.270 nan 0.000 0.450 99 L N 3.249 124.499 121.223 0.045 0.000 2.346 99 L HA 0.585 4.925 4.340 -0.000 0.000 0.276 99 L C -0.779 176.134 176.870 0.071 0.000 1.006 99 L CA -0.767 54.101 54.840 0.046 0.000 0.817 99 L CB 1.510 43.577 42.059 0.013 0.000 1.272 99 L HN 0.391 nan 8.230 nan 0.000 0.421 100 L N 3.454 124.728 121.223 0.085 0.000 2.307 100 L HA 0.607 4.947 4.340 -0.000 0.000 0.284 100 L C -0.739 176.200 176.870 0.116 0.000 1.023 100 L CA -0.817 54.087 54.840 0.106 0.000 0.810 100 L CB 2.222 44.340 42.059 0.098 0.000 1.231 100 L HN 0.280 nan 8.230 nan 0.000 0.423 101 V N 2.166 122.168 119.914 0.148 0.000 2.444 101 V HA 0.711 4.831 4.120 -0.000 0.000 0.294 101 V C 0.272 176.494 176.094 0.215 0.000 1.022 101 V CA -0.410 61.979 62.300 0.150 0.000 0.850 101 V CB 1.675 33.556 31.823 0.096 0.000 0.992 101 V HN 0.888 nan 8.190 nan 0.000 0.426 102 G N 2.322 111.238 108.800 0.193 0.000 2.571 102 G HA2 0.863 4.823 3.960 -0.000 0.000 0.304 102 G HA3 0.863 4.823 3.960 -0.000 0.000 0.304 102 G C -0.412 174.617 174.900 0.214 0.000 1.314 102 G CA -0.180 45.043 45.100 0.206 0.000 0.975 102 G HN 1.171 nan 8.290 nan 0.000 0.485 103 G N -0.367 108.570 108.800 0.228 0.000 2.430 103 G HA2 0.472 4.432 3.960 -0.000 0.000 0.300 103 G HA3 0.472 4.432 3.960 -0.000 0.000 0.300 103 G C -1.731 173.294 174.900 0.208 0.000 1.330 103 G CA -0.752 44.486 45.100 0.229 0.000 0.813 103 G HN 0.625 nan 8.290 nan 0.000 0.487 104 I N 1.841 122.527 120.570 0.193 0.000 2.406 104 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 104 I C -0.230 175.930 176.117 0.071 0.000 0.999 104 I CA -0.548 60.806 61.300 0.090 0.000 1.124 104 I CB 1.266 39.259 38.000 -0.012 0.000 1.289 104 I HN 0.833 nan 8.210 nan 0.000 0.441 105 D N 3.168 123.631 120.400 0.106 0.000 3.305 105 D HA 0.037 4.677 4.640 -0.000 0.000 0.221 105 D C 1.427 177.732 176.300 0.009 0.000 1.187 105 D CA 0.465 54.502 54.000 0.061 0.000 1.276 105 D CB -0.427 40.449 40.800 0.127 0.000 0.924 105 D HN 0.454 nan 8.370 nan 0.000 0.189 106 T N -2.486 112.102 114.554 0.057 0.000 3.085 106 T HA 0.464 4.814 4.350 -0.000 0.000 0.263 106 T C 0.679 175.378 174.700 -0.002 0.000 1.127 106 T CA 0.398 62.512 62.100 0.023 0.000 1.103 106 T CB -0.352 68.543 68.868 0.045 0.000 0.921 106 T HN 0.610 nan 8.240 nan 0.000 0.510 107 A N 1.075 123.885 122.820 -0.016 0.000 2.602 107 A HA 0.759 5.079 4.320 -0.000 0.000 0.290 107 A C -3.216 174.175 177.584 -0.323 0.000 1.114 107 A CA -1.980 49.960 52.037 -0.162 0.000 0.683 107 A CB 0.909 19.794 19.000 -0.193 0.000 1.281 107 A HN 0.112 nan 8.150 nan 0.000 0.416 108 P HA 0.531 nan 4.420 nan 0.000 0.274 108 P C -1.121 175.856 177.300 -0.538 0.000 1.231 108 P CA 0.252 63.195 63.100 -0.262 0.000 0.790 108 P CB 0.476 32.103 31.700 -0.121 0.000 0.951 109 H N -0.909 118.198 119.070 0.062 0.000 3.046 109 H HA 0.429 4.985 4.556 -0.000 0.000 0.363 109 H C -1.259 174.098 175.328 0.049 0.000 1.203 109 H CA -0.578 55.491 56.048 0.035 0.000 1.169 109 H CB 1.723 31.589 29.762 0.174 0.000 1.851 109 H HN 0.067 nan 8.280 nan 0.000 0.546 110 V N 3.340 123.283 119.914 0.047 0.000 2.638 110 V HA 0.404 4.524 4.120 -0.000 0.000 0.306 110 V C -0.939 175.075 176.094 -0.132 0.000 1.052 110 V CA -0.578 61.751 62.300 0.048 0.000 0.885 110 V CB 1.789 33.625 31.823 0.021 0.000 0.999 110 V HN 0.489 nan 8.190 nan 0.000 0.424 111 F N 1.933 121.916 119.950 0.055 0.000 2.551 111 F HA 0.645 5.172 4.527 -0.000 0.000 0.316 111 F C 0.345 176.163 175.800 0.030 0.000 1.089 111 F CA -0.453 57.565 58.000 0.030 0.000 0.915 111 F CB 2.379 41.384 39.000 0.009 0.000 1.186 111 F HN 0.389 nan 8.300 nan 0.000 0.456 112 S N 3.406 119.228 115.700 0.202 0.000 2.498 112 S HA 0.799 5.269 4.470 -0.000 0.000 0.317 112 S C -1.020 173.654 174.600 0.124 0.000 1.090 112 S CA -0.373 57.908 58.200 0.136 0.000 1.089 112 S CB 0.182 63.441 63.200 0.099 0.000 0.997 112 S HN 0.416 nan 8.310 nan 0.000 0.470 113 I N 4.394 125.019 120.570 0.092 0.000 2.474 113 I HA 0.442 4.612 4.170 -0.000 0.000 0.294 113 I C -0.175 175.968 176.117 0.043 0.000 1.005 113 I CA -0.642 60.693 61.300 0.058 0.000 1.113 113 I CB 2.074 40.091 38.000 0.028 0.000 1.289 113 I HN 0.665 nan 8.210 nan 0.000 0.436 114 D N 4.367 124.787 120.400 0.034 0.000 2.487 114 D HA 0.532 5.172 4.640 -0.000 0.000 0.262 114 D C 0.817 177.133 176.300 0.027 0.000 1.130 114 D CA -0.699 53.319 54.000 0.029 0.000 1.038 114 D CB 0.968 41.782 40.800 0.022 0.000 1.142 114 D HN 0.479 nan 8.370 nan 0.000 0.575 115 A N -0.697 122.140 122.820 0.029 0.000 2.168 115 A HA 0.276 4.596 4.320 -0.000 0.000 0.215 115 A C 1.746 179.342 177.584 0.020 0.000 1.152 115 A CA 1.282 53.342 52.037 0.039 0.000 0.716 115 A CB -0.901 18.122 19.000 0.038 0.000 0.794 115 A HN 0.648 nan 8.150 nan 0.000 0.465 116 A N -1.980 120.836 122.820 -0.006 0.000 2.387 116 A HA 0.467 4.787 4.320 -0.000 0.000 0.234 116 A C 1.578 179.147 177.584 -0.025 0.000 1.253 116 A CA 0.937 52.951 52.037 -0.039 0.000 0.894 116 A CB -0.654 18.309 19.000 -0.061 0.000 0.963 116 A HN 1.707 nan 8.150 nan 0.000 0.508 117 G N -1.255 107.544 108.800 -0.002 0.000 2.176 117 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.253 117 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.253 117 G C 0.729 175.627 174.900 -0.002 0.000 0.979 117 G CA 0.137 45.235 45.100 -0.004 0.000 0.641 117 G HN 1.468 nan 8.290 nan 0.000 0.530 118 G N 0.139 108.940 108.800 0.002 0.000 2.334 118 G HA2 0.511 4.471 3.960 -0.000 0.000 0.261 118 G HA3 0.511 4.471 3.960 -0.000 0.000 0.261 118 G C 0.133 175.051 174.900 0.031 0.000 1.257 118 G CA 1.116 46.222 45.100 0.012 0.000 0.935 118 G HN 1.272 nan 8.290 nan 0.000 0.480 119 S N 1.490 117.218 115.700 0.046 0.000 2.519 119 S HA 0.638 5.108 4.470 -0.000 0.000 0.309 119 S C -0.586 174.102 174.600 0.147 0.000 1.100 119 S CA -0.626 57.633 58.200 0.099 0.000 1.059 119 S CB 1.370 64.611 63.200 0.069 0.000 1.008 119 S HN 0.535 nan 8.310 nan 0.000 0.478 120 V N 4.587 124.597 119.914 0.160 0.000 2.656 120 V HA 0.512 4.632 4.120 -0.000 0.000 0.307 120 V C 0.018 176.121 176.094 0.014 0.000 1.051 120 V CA -0.891 61.466 62.300 0.094 0.000 0.893 120 V CB 1.750 33.587 31.823 0.023 0.000 0.999 120 V HN 0.940 nan 8.190 nan 0.000 0.426 121 E N 2.731 122.825 120.200 -0.177 0.000 2.319 121 E HA 0.448 4.798 4.350 -0.000 0.000 0.268 121 E C -1.265 175.150 176.600 -0.307 0.000 1.050 121 E CA -0.267 55.783 56.400 -0.583 0.000 0.878 121 E CB 1.225 30.428 29.700 -0.829 0.000 1.066 121 E HN 0.776 nan 8.360 nan 0.000 0.406 122 D N 1.737 121.958 120.400 -0.298 0.000 2.653 122 D HA 0.082 4.722 4.640 -0.000 0.000 0.258 122 D C 0.733 176.908 176.300 -0.208 0.000 1.252 122 D CA -0.482 53.385 54.000 -0.222 0.000 0.777 122 D CB 1.114 41.800 40.800 -0.191 0.000 1.339 122 D HN 0.527 nan 8.370 nan 0.000 0.422 123 I N -0.691 119.735 120.570 -0.240 0.000 2.546 123 I HA 0.089 4.259 4.170 -0.000 0.000 0.255 123 I C 0.166 176.189 176.117 -0.156 0.000 1.163 123 I CA 0.739 61.936 61.300 -0.171 0.000 1.457 123 I CB -0.199 37.724 38.000 -0.128 0.000 1.092 123 I HN 0.293 nan 8.210 nan 0.000 0.434 124 Y N -0.008 120.149 120.300 -0.239 0.000 2.625 124 Y HA 0.880 5.430 4.550 -0.000 0.000 0.338 124 Y C -0.968 174.841 175.900 -0.152 0.000 1.123 124 Y CA -1.523 56.429 58.100 -0.247 0.000 1.046 124 Y CB 0.719 38.916 38.460 -0.439 0.000 1.299 124 Y HN 0.069 nan 8.280 nan 0.000 0.464 125 A N 1.054 123.931 122.820 0.095 0.000 2.594 125 A HA 0.763 5.083 4.320 -0.000 0.000 0.296 125 A C -1.501 176.044 177.584 -0.066 0.000 1.061 125 A CA -0.215 51.862 52.037 0.067 0.000 0.689 125 A CB 1.564 20.617 19.000 0.087 0.000 1.280 125 A HN 1.197 nan 8.150 nan 0.000 0.406 126 S N -0.312 115.332 115.700 -0.093 0.000 2.569 126 S HA 0.908 5.378 4.470 -0.000 0.000 0.280 126 S C -0.414 174.264 174.600 0.131 0.000 1.111 126 S CA 0.356 58.511 58.200 -0.075 0.000 0.887 126 S CB 1.669 64.688 63.200 -0.302 0.000 1.095 126 S HN 2.031 nan 8.310 nan 0.000 0.476 127 T N -0.002 114.609 114.554 0.094 0.000 2.896 127 T HA 0.897 5.247 4.350 -0.000 0.000 0.297 127 T C 0.288 175.044 174.700 0.093 0.000 1.108 127 T CA 0.034 62.199 62.100 0.109 0.000 1.004 127 T CB 0.819 69.743 68.868 0.092 0.000 1.159 127 T HN 2.018 nan 8.240 nan 0.000 0.499 128 G N 0.864 109.718 108.800 0.089 0.000 2.661 128 G HA2 0.016 3.976 3.960 -0.000 0.000 0.685 128 G HA3 0.016 3.976 3.960 -0.000 0.000 0.685 128 G C 0.706 175.660 174.900 0.091 0.000 1.298 128 G CA 0.405 45.554 45.100 0.082 0.000 0.855 128 G HN 1.921 nan 8.290 nan 0.000 0.560 129 S N -1.049 114.707 115.700 0.092 0.000 2.419 129 S HA 0.052 4.522 4.470 -0.000 0.000 0.235 129 S C 2.335 177.031 174.600 0.160 0.000 1.019 129 S CA 2.052 60.315 58.200 0.105 0.000 0.982 129 S CB -0.231 63.032 63.200 0.107 0.000 0.789 129 S HN 2.149 nan 8.310 nan 0.000 0.490 130 G N 1.310 110.224 108.800 0.190 0.000 2.985 130 G HA2 0.106 4.066 3.960 -0.000 0.000 0.209 130 G HA3 0.106 4.066 3.960 -0.000 0.000 0.209 130 G C 1.437 176.496 174.900 0.265 0.000 1.165 130 G CA 0.483 45.777 45.100 0.324 0.000 0.776 130 G HN 0.691 nan 8.290 nan 0.000 0.541 131 S N 1.531 117.323 115.700 0.153 0.000 2.399 131 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 131 S C 0.077 174.794 174.600 0.195 0.000 1.022 131 S CA 0.982 59.281 58.200 0.166 0.000 0.983 131 S CB -0.909 62.419 63.200 0.214 0.000 0.803 131 S HN 0.266 nan 8.310 nan 0.000 0.480 132 P HA 0.023 nan 4.420 nan 0.000 0.218 132 P C 0.845 178.064 177.300 -0.135 0.000 1.149 132 P CA 0.871 63.901 63.100 -0.117 0.000 0.817 132 P CB -0.225 31.240 31.700 -0.393 0.000 0.785 133 F N -1.103 118.903 119.950 0.093 0.000 2.186 133 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 133 F C 2.344 178.168 175.800 0.040 0.000 1.090 133 F CA 0.871 58.905 58.000 0.057 0.000 1.307 133 F CB -1.747 37.273 39.000 0.034 0.000 1.019 133 F HN -0.275 nan 8.300 nan 0.000 0.489 134 V N -0.978 119.043 119.914 0.178 0.000 2.295 134 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 134 V C 2.086 178.152 176.094 -0.048 0.000 1.049 134 V CA 1.794 64.104 62.300 0.016 0.000 1.024 134 V CB -0.878 30.897 31.823 -0.079 0.000 0.648 134 V HN 0.271 nan 8.190 nan 0.000 0.447 135 Y N 1.306 121.613 120.300 0.013 0.000 2.274 135 Y HA -0.126 4.424 4.550 -0.000 0.000 0.290 135 Y C 2.439 178.346 175.900 0.013 0.000 1.145 135 Y CA 1.484 59.596 58.100 0.020 0.000 1.203 135 Y CB -1.019 37.460 38.460 0.032 0.000 0.984 135 Y HN 0.269 nan 8.280 nan 0.000 0.533 136 G N -0.519 108.374 108.800 0.156 0.000 2.453 136 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 136 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 136 G C 1.834 176.773 174.900 0.065 0.000 1.201 136 G CA 1.529 46.692 45.100 0.106 0.000 0.784 136 G HN 0.251 nan 8.290 nan 0.000 0.545 137 V N 1.194 121.133 119.914 0.042 0.000 2.282 137 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 137 V C 2.963 179.031 176.094 -0.044 0.000 1.057 137 V CA 1.761 64.063 62.300 0.003 0.000 1.032 137 V CB -0.565 31.253 31.823 -0.008 0.000 0.645 137 V HN 0.344 nan 8.190 nan 0.000 0.447 138 L N -0.650 120.493 121.223 -0.133 0.000 2.046 138 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 138 L C 2.752 179.543 176.870 -0.131 0.000 1.077 138 L CA 1.382 56.042 54.840 -0.299 0.000 0.747 138 L CB -0.734 40.834 42.059 -0.817 0.000 0.896 138 L HN 0.319 nan 8.230 nan 0.000 0.432 139 E N -0.271 119.944 120.200 0.025 0.000 2.085 139 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 139 E C 2.376 179.038 176.600 0.103 0.000 0.994 139 E CA 1.648 58.133 56.400 0.142 0.000 0.801 139 E CB -0.126 29.666 29.700 0.154 0.000 0.743 139 E HN 0.320 nan 8.360 nan 0.000 0.453 140 S N -0.210 115.528 115.700 0.063 0.000 2.395 140 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 140 S C 1.655 176.281 174.600 0.044 0.000 1.027 140 S CA 0.989 59.219 58.200 0.051 0.000 0.965 140 S CB 0.181 63.404 63.200 0.037 0.000 0.812 140 S HN 0.207 nan 8.310 nan 0.000 0.482 141 Q N -1.357 118.464 119.800 0.035 0.000 2.245 141 Q HA 0.229 4.569 4.340 -0.000 0.000 0.236 141 Q C -0.583 175.433 176.000 0.026 0.000 0.842 141 Q CA -0.285 55.529 55.803 0.018 0.000 0.945 141 Q CB 0.620 29.356 28.738 -0.003 0.000 1.122 141 Q HN 0.667 nan 8.270 nan 0.000 0.506 142 Y N 1.235 121.486 120.300 -0.080 0.000 2.377 142 Y HA 0.299 4.849 4.550 -0.000 0.000 0.330 142 Y C -0.493 175.405 175.900 -0.003 0.000 1.108 142 Y CA -0.017 58.035 58.100 -0.081 0.000 1.308 142 Y CB 1.112 39.461 38.460 -0.186 0.000 1.216 142 Y HN -0.222 nan 8.280 nan 0.000 0.518 143 S N 4.138 119.432 115.700 -0.676 0.000 2.513 143 S HA 0.251 4.721 4.470 -0.000 0.000 0.299 143 S C 0.570 174.633 174.600 -0.895 0.000 1.087 143 S CA -0.692 57.172 58.200 -0.561 0.000 1.012 143 S CB 1.395 64.438 63.200 -0.262 0.000 1.044 143 S HN 0.949 nan 8.310 nan 0.000 0.485 144 E N 2.241 122.173 120.200 -0.447 0.000 2.209 144 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 144 E C 0.930 177.435 176.600 -0.159 0.000 0.993 144 E CA 1.088 57.372 56.400 -0.192 0.000 0.819 144 E CB 0.090 29.796 29.700 0.010 0.000 0.745 144 E HN 0.524 nan 8.360 nan 0.000 0.477 145 K N -0.107 120.198 120.400 -0.158 0.000 2.458 145 K HA 0.113 4.433 4.320 -0.000 0.000 0.194 145 K C 0.257 176.786 176.600 -0.119 0.000 1.024 145 K CA -0.138 56.086 56.287 -0.106 0.000 1.108 145 K CB 0.196 32.650 32.500 -0.077 0.000 0.846 145 K HN 0.100 nan 8.250 nan 0.000 0.518 146 M N 1.457 120.951 119.600 -0.178 0.000 2.248 146 M HA -0.032 4.448 4.480 -0.000 0.000 0.337 146 M C 0.827 177.073 176.300 -0.091 0.000 1.121 146 M CA 0.306 55.519 55.300 -0.144 0.000 1.155 146 M CB 0.693 33.177 32.600 -0.193 0.000 1.514 146 M HN 0.123 nan 8.290 nan 0.000 0.452 147 T N -0.657 113.857 114.554 -0.067 0.000 2.849 147 T HA 0.230 4.580 4.350 -0.000 0.000 0.284 147 T C 1.094 175.770 174.700 -0.040 0.000 1.004 147 T CA -1.120 60.953 62.100 -0.046 0.000 1.021 147 T CB 0.881 69.727 68.868 -0.038 0.000 1.013 147 T HN 0.430 nan 8.240 nan 0.000 0.527 148 V N 1.380 121.276 119.914 -0.029 0.000 2.324 148 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 148 V C 2.573 178.651 176.094 -0.028 0.000 1.060 148 V CA 2.220 64.505 62.300 -0.025 0.000 1.042 148 V CB -0.753 31.058 31.823 -0.020 0.000 0.650 148 V HN 0.918 nan 8.190 nan 0.000 0.450 149 D N -0.483 119.900 120.400 -0.028 0.000 2.144 149 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 149 D C 2.153 178.434 176.300 -0.031 0.000 0.984 149 D CA 1.355 55.339 54.000 -0.028 0.000 0.834 149 D CB -0.005 40.780 40.800 -0.025 0.000 0.955 149 D HN 0.604 nan 8.370 nan 0.000 0.465 150 E N 0.521 120.699 120.200 -0.037 0.000 2.077 150 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 150 E C 2.243 178.817 176.600 -0.042 0.000 0.989 150 E CA 0.840 57.214 56.400 -0.043 0.000 0.800 150 E CB -0.204 29.462 29.700 -0.057 0.000 0.746 150 E HN 0.222 nan 8.360 nan 0.000 0.452 151 G N 1.179 109.956 108.800 -0.039 0.000 2.459 151 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 151 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 151 G C 1.769 176.657 174.900 -0.020 0.000 1.183 151 G CA 0.989 46.076 45.100 -0.021 0.000 0.776 151 G HN 0.132 nan 8.290 nan 0.000 0.552 152 V N 1.372 121.270 119.914 -0.026 0.000 2.332 152 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 152 V C 2.582 178.659 176.094 -0.029 0.000 1.055 152 V CA 2.277 64.559 62.300 -0.029 0.000 1.038 152 V CB -0.474 31.330 31.823 -0.032 0.000 0.651 152 V HN 0.264 nan 8.190 nan 0.000 0.450 153 D N -0.324 120.059 120.400 -0.029 0.000 2.117 153 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 153 D C 1.925 178.208 176.300 -0.028 0.000 0.987 153 D CA 1.055 55.038 54.000 -0.028 0.000 0.829 153 D CB -0.322 40.462 40.800 -0.027 0.000 0.961 153 D HN 0.350 nan 8.370 nan 0.000 0.460 154 L N 0.866 122.071 121.223 -0.029 0.000 2.017 154 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 154 L C 2.362 179.209 176.870 -0.037 0.000 1.073 154 L CA 1.468 56.290 54.840 -0.031 0.000 0.745 154 L CB -0.695 41.349 42.059 -0.024 0.000 0.894 154 L HN 0.081 nan 8.230 nan 0.000 0.432 155 V N -2.620 117.273 119.914 -0.036 0.000 2.515 155 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 155 V C 2.429 178.501 176.094 -0.037 0.000 1.058 155 V CA 1.837 64.112 62.300 -0.043 0.000 1.064 155 V CB -0.982 30.818 31.823 -0.039 0.000 0.675 155 V HN 0.438 nan 8.190 nan 0.000 0.461 156 I N 0.013 120.564 120.570 -0.032 0.000 2.226 156 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 156 I C 3.114 179.215 176.117 -0.026 0.000 1.100 156 I CA 1.771 63.055 61.300 -0.028 0.000 1.374 156 I CB -0.396 37.589 38.000 -0.026 0.000 1.057 156 I HN 0.226 nan 8.210 nan 0.000 0.413 157 R N 0.675 121.159 120.500 -0.026 0.000 2.070 157 R HA -0.128 4.212 4.340 -0.000 0.000 0.233 157 R C 2.477 178.765 176.300 -0.021 0.000 1.137 157 R CA 1.536 57.622 56.100 -0.023 0.000 0.945 157 R CB -0.637 29.650 30.300 -0.022 0.000 0.845 157 R HN 0.356 nan 8.270 nan 0.000 0.430 158 A N 1.576 124.379 122.820 -0.028 0.000 1.873 158 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 158 A C 2.212 179.791 177.584 -0.008 0.000 1.193 158 A CA 1.542 53.564 52.037 -0.025 0.000 0.629 158 A CB -0.645 18.317 19.000 -0.063 0.000 0.826 158 A HN 0.217 nan 8.150 nan 0.000 0.447 159 I N -0.267 120.293 120.570 -0.017 0.000 2.394 159 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 159 I C 2.558 178.666 176.117 -0.014 0.000 1.136 159 I CA 1.225 62.520 61.300 -0.008 0.000 1.425 159 I CB -0.169 37.823 38.000 -0.013 0.000 1.079 159 I HN 0.230 nan 8.210 nan 0.000 0.425 160 S N 0.741 116.428 115.700 -0.022 0.000 2.383 160 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 160 S C 2.283 176.856 174.600 -0.045 0.000 1.026 160 S CA 1.246 59.428 58.200 -0.031 0.000 0.981 160 S CB -0.283 62.900 63.200 -0.027 0.000 0.818 160 S HN 0.539 nan 8.310 nan 0.000 0.472 161 A N 1.780 124.580 122.820 -0.035 0.000 1.877 161 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 161 A C 2.384 179.898 177.584 -0.118 0.000 1.186 161 A CA 1.748 53.755 52.037 -0.050 0.000 0.620 161 A CB -1.207 17.796 19.000 0.005 0.000 0.822 161 A HN 0.511 nan 8.150 nan 0.000 0.443 162 A N -0.176 122.618 122.820 -0.043 0.000 1.908 162 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 162 A C 2.098 179.592 177.584 -0.150 0.000 1.181 162 A CA 1.980 53.984 52.037 -0.054 0.000 0.627 162 A CB -0.495 18.575 19.000 0.116 0.000 0.818 162 A HN 0.555 nan 8.150 nan 0.000 0.445 163 K N -0.655 119.693 120.400 -0.085 0.000 2.103 163 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 163 K C 2.140 178.667 176.600 -0.121 0.000 1.048 163 K CA 1.374 57.615 56.287 -0.077 0.000 0.930 163 K CB -0.106 32.367 32.500 -0.046 0.000 0.716 163 K HN 0.422 nan 8.250 nan 0.000 0.444 164 Q N -0.026 119.681 119.800 -0.155 0.000 2.369 164 Q HA -0.050 4.290 4.340 -0.000 0.000 0.206 164 Q C 1.307 177.167 176.000 -0.235 0.000 0.963 164 Q CA 1.025 56.733 55.803 -0.160 0.000 0.894 164 Q CB 0.404 29.061 28.738 -0.135 0.000 0.965 164 Q HN 0.212 nan 8.270 nan 0.000 0.475 165 R N -0.320 119.927 120.500 -0.422 0.000 2.521 165 R HA 0.150 4.490 4.340 -0.000 0.000 0.289 165 R C -0.410 175.611 176.300 -0.465 0.000 0.936 165 R CA 0.021 55.772 56.100 -0.582 0.000 1.089 165 R CB 0.800 30.406 30.300 -1.157 0.000 1.348 165 R HN 0.041 nan 8.270 nan 0.000 0.536 166 D N 0.397 120.622 120.400 -0.292 0.000 2.471 166 D HA 0.088 4.728 4.640 -0.000 0.000 0.245 166 D C 0.841 177.134 176.300 -0.011 0.000 1.116 166 D CA -0.245 53.741 54.000 -0.024 0.000 0.853 166 D CB 1.548 42.425 40.800 0.127 0.000 1.123 166 D HN -0.055 nan 8.370 nan 0.000 0.540 167 S N 2.393 118.103 115.700 0.016 0.000 2.489 167 S HA -0.004 4.466 4.470 -0.000 0.000 0.228 167 S C 1.790 176.410 174.600 0.034 0.000 0.995 167 S CA 0.476 58.686 58.200 0.016 0.000 0.934 167 S CB 0.030 63.243 63.200 0.022 0.000 0.771 167 S HN 0.424 nan 8.310 nan 0.000 0.522 168 A N 0.900 123.751 122.820 0.051 0.000 2.206 168 A HA 0.409 4.729 4.320 -0.000 0.000 0.211 168 A C 1.034 178.648 177.584 0.050 0.000 1.158 168 A CA 0.032 52.102 52.037 0.056 0.000 0.761 168 A CB -0.188 18.853 19.000 0.068 0.000 0.801 168 A HN 0.438 nan 8.150 nan 0.000 0.473 169 S N -1.008 114.717 115.700 0.042 0.000 2.509 169 S HA 0.723 5.193 4.470 -0.000 0.000 0.297 169 S C 0.123 174.730 174.600 0.013 0.000 1.118 169 S CA 0.027 58.246 58.200 0.032 0.000 1.074 169 S CB 1.705 64.927 63.200 0.037 0.000 1.038 169 S HN 1.028 nan 8.310 nan 0.000 0.498 170 G N -0.109 108.698 108.800 0.013 0.000 2.328 170 G HA2 0.617 4.577 3.960 -0.000 0.000 0.295 170 G HA3 0.617 4.577 3.960 -0.000 0.000 0.295 170 G C -0.385 174.519 174.900 0.007 0.000 1.413 170 G CA 0.318 45.420 45.100 0.005 0.000 0.817 170 G HN 1.424 nan 8.290 nan 0.000 0.546 171 G N -1.051 107.751 108.800 0.003 0.000 2.610 171 G HA2 0.364 4.324 3.960 -0.000 0.000 0.304 171 G HA3 0.364 4.324 3.960 -0.000 0.000 0.304 171 G C -0.043 174.854 174.900 -0.005 0.000 1.309 171 G CA 0.033 45.135 45.100 0.003 0.000 0.906 171 G HN 1.520 nan 8.290 nan 0.000 0.521 172 M N 0.399 119.994 119.600 -0.007 0.000 2.239 172 M HA 0.394 4.873 4.480 -0.000 0.000 0.348 172 M C 0.945 177.235 176.300 -0.018 0.000 1.239 172 M CA -0.487 54.805 55.300 -0.013 0.000 1.114 172 M CB -0.203 32.388 32.600 -0.015 0.000 1.641 172 M HN 0.414 nan 8.290 nan 0.000 0.453 173 I N 3.239 123.797 120.570 -0.020 0.000 2.519 173 I HA 0.083 4.253 4.170 -0.000 0.000 0.287 173 I C 0.356 176.455 176.117 -0.030 0.000 1.047 173 I CA 0.024 61.310 61.300 -0.024 0.000 1.381 173 I CB 0.649 38.636 38.000 -0.023 0.000 1.417 173 I HN 0.446 nan 8.210 nan 0.000 0.540 174 D N 5.862 126.241 120.400 -0.035 0.000 2.549 174 D HA 0.454 5.094 4.640 -0.000 0.000 0.251 174 D C -1.327 174.944 176.300 -0.048 0.000 1.153 174 D CA -0.182 53.791 54.000 -0.045 0.000 0.861 174 D CB 2.082 42.848 40.800 -0.056 0.000 1.207 174 D HN 0.098 nan 8.370 nan 0.000 0.543 175 V N 1.683 121.564 119.914 -0.056 0.000 2.656 175 V HA 0.833 4.953 4.120 -0.000 0.000 0.307 175 V C -0.132 175.894 176.094 -0.113 0.000 1.051 175 V CA -0.867 61.391 62.300 -0.070 0.000 0.893 175 V CB 1.640 33.427 31.823 -0.060 0.000 0.999 175 V HN 0.686 nan 8.190 nan 0.000 0.426 176 A N 3.701 126.422 122.820 -0.164 0.000 2.371 176 A HA 0.915 5.235 4.320 -0.000 0.000 0.311 176 A C -1.043 176.373 177.584 -0.280 0.000 1.068 176 A CA -0.596 51.235 52.037 -0.343 0.000 0.744 176 A CB 1.843 20.463 19.000 -0.633 0.000 1.239 176 A HN 0.701 nan 8.150 nan 0.000 0.435 177 V N 3.041 122.789 119.914 -0.276 0.000 2.495 177 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 177 V C -0.458 175.543 176.094 -0.155 0.000 1.031 177 V CA -0.230 61.975 62.300 -0.157 0.000 0.871 177 V CB 1.453 33.221 31.823 -0.092 0.000 0.988 177 V HN 0.721 nan 8.190 nan 0.000 0.432 178 I N 4.621 125.156 120.570 -0.057 0.000 2.411 178 I HA 0.528 4.698 4.170 -0.000 0.000 0.284 178 I C 0.049 176.217 176.117 0.086 0.000 1.012 178 I CA -0.179 61.148 61.300 0.045 0.000 1.119 178 I CB 1.947 40.021 38.000 0.123 0.000 1.261 178 I HN 0.757 nan 8.210 nan 0.000 0.448 179 T N 1.027 115.653 114.554 0.119 0.000 2.907 179 T HA 0.441 4.791 4.350 -0.000 0.000 0.292 179 T C 0.647 175.441 174.700 0.157 0.000 1.043 179 T CA -0.863 61.295 62.100 0.097 0.000 1.003 179 T CB 2.621 71.523 68.868 0.056 0.000 1.084 179 T HN 0.517 nan 8.240 nan 0.000 0.483 180 R N 1.039 121.561 120.500 0.036 0.000 2.091 180 R HA -0.031 4.309 4.340 -0.000 0.000 0.238 180 R C 2.276 178.631 176.300 0.093 0.000 1.136 180 R CA 1.713 57.779 56.100 -0.057 0.000 0.959 180 R CB -0.401 29.829 30.300 -0.116 0.000 0.856 180 R HN 0.715 nan 8.270 nan 0.000 0.437 181 K N -0.179 120.265 120.400 0.074 0.000 2.002 181 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 181 K C 0.448 177.113 176.600 0.109 0.000 1.048 181 K CA 1.981 58.314 56.287 0.076 0.000 0.930 181 K CB 0.023 32.548 32.500 0.043 0.000 0.714 181 K HN 0.311 nan 8.250 nan 0.000 0.438 182 D N -0.774 119.694 120.400 0.114 0.000 2.433 182 D HA 0.118 4.758 4.640 -0.000 0.000 0.211 182 D C 0.907 177.279 176.300 0.120 0.000 1.114 182 D CA 0.626 54.684 54.000 0.096 0.000 0.837 182 D CB 0.942 41.774 40.800 0.054 0.000 0.984 182 D HN 0.423 nan 8.370 nan 0.000 0.505 183 G N 1.717 110.651 108.800 0.223 0.000 2.562 183 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.250 183 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.250 183 G C -0.512 174.483 174.900 0.158 0.000 1.269 183 G CA -0.422 44.787 45.100 0.182 0.000 0.919 183 G HN 0.310 nan 8.290 nan 0.000 0.574 184 Y N 0.847 121.135 120.300 -0.019 0.000 2.539 184 Y HA 0.502 5.052 4.550 -0.000 0.000 0.352 184 Y C 0.463 176.360 175.900 -0.005 0.000 1.004 184 Y CA -0.296 57.806 58.100 0.002 0.000 1.278 184 Y CB 0.467 38.915 38.460 -0.020 0.000 1.136 184 Y HN 0.492 nan 8.280 nan 0.000 0.528 185 V N 7.137 126.968 119.914 -0.139 0.000 2.384 185 V HA 0.232 4.352 4.120 -0.000 0.000 0.287 185 V C -0.291 175.664 176.094 -0.231 0.000 1.020 185 V CA -1.021 61.227 62.300 -0.085 0.000 0.850 185 V CB 1.499 33.293 31.823 -0.047 0.000 0.987 185 V HN 0.655 nan 8.190 nan 0.000 0.436 186 Q N 4.302 124.045 119.800 -0.096 0.000 2.314 186 Q HA 0.416 4.756 4.340 -0.000 0.000 0.257 186 Q C -0.575 175.389 176.000 -0.061 0.000 0.975 186 Q CA -0.469 55.277 55.803 -0.094 0.000 0.933 186 Q CB 0.894 29.657 28.738 0.042 0.000 1.195 186 Q HN 0.654 nan 8.270 nan 0.000 0.426 187 L N 6.067 127.243 121.223 -0.079 0.000 2.514 187 L HA 0.115 4.455 4.340 -0.000 0.000 0.280 187 L C -1.902 174.948 176.870 -0.034 0.000 1.223 187 L CA -1.429 53.380 54.840 -0.052 0.000 0.864 187 L CB -0.257 41.770 42.059 -0.053 0.000 1.118 187 L HN 0.515 nan 8.230 nan 0.000 0.494 188 P HA 0.147 nan 4.420 nan 0.000 0.274 188 P C 0.526 177.815 177.300 -0.019 0.000 1.237 188 P CA -0.434 62.656 63.100 -0.018 0.000 0.793 188 P CB 0.622 32.315 31.700 -0.013 0.000 0.977 189 T N -0.024 114.520 114.554 -0.017 0.000 2.746 189 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 189 T C 0.871 175.562 174.700 -0.015 0.000 1.039 189 T CA 2.007 64.097 62.100 -0.017 0.000 1.142 189 T CB -0.925 67.934 68.868 -0.014 0.000 0.866 189 T HN 0.541 nan 8.240 nan 0.000 0.444 190 D N 1.550 121.943 120.400 -0.013 0.000 2.126 190 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 190 D C 2.025 178.317 176.300 -0.013 0.000 1.001 190 D CA 1.319 55.312 54.000 -0.011 0.000 0.841 190 D CB -0.698 40.097 40.800 -0.010 0.000 0.949 190 D HN 0.443 nan 8.370 nan 0.000 0.446 191 Q N -0.153 119.637 119.800 -0.015 0.000 2.079 191 Q HA -0.077 4.262 4.340 -0.000 0.000 0.200 191 Q C 2.308 178.296 176.000 -0.020 0.000 0.974 191 Q CA 0.764 56.557 55.803 -0.017 0.000 0.840 191 Q CB -0.078 28.649 28.738 -0.019 0.000 0.898 191 Q HN 0.340 nan 8.270 nan 0.000 0.430 192 I N 0.576 121.133 120.570 -0.021 0.000 2.142 192 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 192 I C 2.221 178.326 176.117 -0.020 0.000 1.078 192 I CA 1.402 62.689 61.300 -0.023 0.000 1.343 192 I CB -0.253 37.731 38.000 -0.026 0.000 1.046 192 I HN 0.262 nan 8.210 nan 0.000 0.405 193 E N 0.273 120.462 120.200 -0.017 0.000 2.086 193 E HA -0.300 4.050 4.350 -0.000 0.000 0.200 193 E C 2.262 178.853 176.600 -0.014 0.000 1.012 193 E CA 1.920 58.311 56.400 -0.015 0.000 0.812 193 E CB -0.158 29.534 29.700 -0.013 0.000 0.743 193 E HN 0.391 nan 8.360 nan 0.000 0.453 194 S N 0.459 116.151 115.700 -0.014 0.000 2.359 194 S HA -0.232 4.238 4.470 -0.000 0.000 0.223 194 S C 1.882 176.473 174.600 -0.015 0.000 1.039 194 S CA 1.397 59.589 58.200 -0.013 0.000 1.042 194 S CB -0.150 63.042 63.200 -0.013 0.000 0.915 194 S HN 0.193 nan 8.310 nan 0.000 0.439 195 R N 0.189 120.679 120.500 -0.017 0.000 2.148 195 R HA 0.092 4.432 4.340 -0.000 0.000 0.227 195 R C 2.355 178.645 176.300 -0.017 0.000 1.103 195 R CA 1.335 57.424 56.100 -0.018 0.000 0.983 195 R CB -0.559 29.729 30.300 -0.020 0.000 0.874 195 R HN 0.499 nan 8.270 nan 0.000 0.451 196 I N 0.642 121.202 120.570 -0.017 0.000 2.226 196 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 196 I C 2.651 178.759 176.117 -0.015 0.000 1.100 196 I CA 1.416 62.706 61.300 -0.017 0.000 1.374 196 I CB -0.210 37.779 38.000 -0.017 0.000 1.057 196 I HN 0.135 nan 8.210 nan 0.000 0.413 197 R N 0.697 121.188 120.500 -0.014 0.000 2.070 197 R HA -0.207 4.133 4.340 -0.000 0.000 0.232 197 R C 2.407 178.700 176.300 -0.012 0.000 1.138 197 R CA 1.564 57.657 56.100 -0.012 0.000 0.936 197 R CB -0.346 29.947 30.300 -0.011 0.000 0.839 197 R HN 0.230 nan 8.270 nan 0.000 0.429 198 K N 0.965 121.357 120.400 -0.013 0.000 2.160 198 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 198 K C 1.775 178.367 176.600 -0.013 0.000 1.047 198 K CA 1.372 57.651 56.287 -0.013 0.000 0.930 198 K CB -0.042 32.450 32.500 -0.013 0.000 0.720 198 K HN 0.168 nan 8.250 nan 0.000 0.450 199 L N -0.094 121.120 121.223 -0.015 0.000 2.509 199 L HA 0.125 4.465 4.340 -0.000 0.000 0.222 199 L C 0.635 177.497 176.870 -0.014 0.000 1.123 199 L CA 0.356 55.187 54.840 -0.015 0.000 0.856 199 L CB 0.117 42.166 42.059 -0.017 0.000 0.985 199 L HN 0.426 nan 8.230 nan 0.000 0.456 200 G N 1.064 109.857 108.800 -0.013 0.000 2.587 200 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.274 200 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.274 200 G C -0.526 174.366 174.900 -0.014 0.000 1.046 200 G CA 0.006 45.099 45.100 -0.013 0.000 1.308 200 G HN 0.185 nan 8.290 nan 0.000 0.529 201 L N -0.036 121.178 121.223 -0.015 0.000 2.363 201 L HA 0.784 5.124 4.340 -0.000 0.000 0.239 201 L C 1.008 177.868 176.870 -0.017 0.000 1.172 201 L CA -1.471 53.358 54.840 -0.017 0.000 1.126 201 L CB 1.130 43.178 42.059 -0.019 0.000 1.616 201 L HN 0.318 nan 8.230 nan 0.000 0.457 202 I N -1.596 118.963 120.570 -0.019 0.000 4.133 202 I HA 0.274 4.444 4.170 -0.000 0.000 0.249 202 I C -0.020 176.086 176.117 -0.018 0.000 1.015 202 I CA -1.078 60.212 61.300 -0.018 0.000 1.470 202 I CB 0.682 38.671 38.000 -0.019 0.000 1.230 202 I HN 0.326 nan 8.210 nan 0.000 0.396 203 L N 0.000 121.213 121.223 -0.017 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 203 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502