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 2rma_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 V N 2.346 122.280 119.914 0.033 0.000 2.686 2 V HA 0.231 nan 4.120 nan 0.000 0.306 2 V C -1.742 174.381 176.094 0.049 0.000 1.065 2 V CA -0.261 62.062 62.300 0.038 0.000 0.894 2 V CB 2.625 34.467 31.823 0.031 0.000 1.004 2 V HN 0.258 8.469 8.190 0.034 0.000 0.424 3 N N 5.484 124.222 118.700 0.064 0.000 2.470 3 N HA 0.333 nan 4.740 nan 0.000 0.268 3 N C -1.486 174.059 175.510 0.058 0.000 1.136 3 N CA -1.940 51.157 53.050 0.078 0.000 0.961 3 N CB 0.671 39.230 38.487 0.120 0.000 1.067 3 N HN 0.190 8.608 8.380 0.064 0.000 0.468 4 P HA 0.018 nan 4.420 nan 0.000 0.274 4 P C -1.348 175.980 177.300 0.047 0.000 1.237 4 P CA -0.572 62.559 63.100 0.050 0.000 0.793 4 P CB 0.977 32.709 31.700 0.054 0.000 0.977 5 T N 0.521 115.110 114.554 0.058 0.000 2.812 5 T HA 0.541 nan 4.350 nan 0.000 0.282 5 T C -1.434 173.329 174.700 0.105 0.000 0.990 5 T CA -0.345 61.794 62.100 0.065 0.000 0.960 5 T CB 1.705 70.603 68.868 0.050 0.000 0.948 5 T HN -0.158 7.971 8.240 0.061 0.148 0.438 6 V N 0.440 120.432 119.914 0.130 0.000 3.019 6 V HA 1.205 nan 4.120 nan 0.000 0.317 6 V C -2.083 174.084 176.094 0.122 0.000 1.094 6 V CA -3.786 58.586 62.300 0.120 0.000 1.000 6 V CB 2.714 34.608 31.823 0.117 0.000 1.060 6 V HN 0.506 8.781 8.190 0.142 0.000 0.443 7 F N -3.083 116.928 119.950 0.101 0.000 2.593 7 F HA 1.018 nan 4.527 nan 0.000 0.320 7 F C -2.392 173.591 175.800 0.304 0.000 1.060 7 F CA -3.325 54.701 58.000 0.043 0.000 0.940 7 F CB 3.505 42.520 39.000 0.024 0.000 1.268 7 F HN 0.266 8.320 8.300 -0.409 0.000 0.475 8 F N -1.073 118.981 119.950 0.173 0.000 2.539 8 F HA 0.395 nan 4.527 nan 0.000 0.318 8 F C -1.458 174.505 175.800 0.271 0.000 1.135 8 F CA -3.019 55.097 58.000 0.193 0.000 0.915 8 F CB 2.773 41.966 39.000 0.322 0.000 1.176 8 F HN 0.711 9.191 8.300 0.299 0.000 0.440 9 D N 4.775 125.448 120.400 0.454 0.000 2.347 9 D HA 0.468 nan 4.640 nan 0.000 0.235 9 D C -0.956 175.481 176.300 0.228 0.000 1.149 9 D CA 0.088 54.271 54.000 0.305 0.000 0.850 9 D CB 1.096 42.057 40.800 0.269 0.000 1.061 9 D HN 0.655 9.156 8.370 0.419 0.120 0.487 10 I N 3.206 123.895 120.570 0.197 0.000 2.499 10 I HA 0.583 nan 4.170 nan 0.000 0.296 10 I C -1.468 174.704 176.117 0.092 0.000 0.992 10 I CA -1.881 59.514 61.300 0.159 0.000 1.297 10 I CB 0.495 38.580 38.000 0.141 0.000 1.410 10 I HN 0.795 9.116 8.210 0.185 0.000 0.507 11 A N 5.629 128.488 122.820 0.065 0.000 2.435 11 A HA 0.719 nan 4.320 nan 0.000 0.304 11 A C -2.286 175.277 177.584 -0.034 0.000 1.064 11 A CA -1.483 50.566 52.037 0.020 0.000 0.727 11 A CB 3.535 22.552 19.000 0.028 0.000 1.284 11 A HN 0.778 8.979 8.150 0.085 0.000 0.415 12 V N 1.346 121.203 119.914 -0.094 0.000 2.409 12 V HA 0.332 nan 4.120 nan 0.000 0.291 12 V C -0.587 175.428 176.094 -0.132 0.000 1.020 12 V CA -1.312 60.861 62.300 -0.212 0.000 0.848 12 V CB 1.007 32.584 31.823 -0.411 0.000 0.990 12 V HN 0.593 8.637 8.190 -0.067 0.106 0.430 13 D N 7.753 128.089 120.400 -0.106 0.000 2.845 13 D HA -0.444 nan 4.640 nan 0.000 0.229 13 D C -0.078 176.204 176.300 -0.030 0.000 1.170 13 D CA 1.950 55.917 54.000 -0.056 0.000 0.717 13 D CB -0.659 40.109 40.800 -0.053 0.000 1.073 13 D HN 0.854 9.045 8.370 -0.118 0.109 0.424 14 G N -5.253 103.533 108.800 -0.023 0.000 2.397 14 G HA2 -0.494 nan 3.960 nan 0.000 0.211 14 G HA3 -0.494 nan 3.960 nan 0.000 0.211 14 G C -0.201 174.697 174.900 -0.005 0.000 1.077 14 G CA -0.078 45.018 45.100 -0.007 0.000 0.649 14 G HN -0.011 8.233 8.290 -0.027 0.030 0.511 15 E N 3.560 123.753 120.200 -0.012 0.000 2.328 15 E HA 0.201 nan 4.350 nan 0.000 0.265 15 E C -1.855 174.744 176.600 -0.001 0.000 1.057 15 E CA -2.359 54.039 56.400 -0.003 0.000 0.916 15 E CB -0.234 29.464 29.700 -0.003 0.000 0.993 15 E HN -0.394 7.877 8.360 -0.022 0.076 0.446 16 P HA 0.006 nan 4.420 nan 0.000 0.271 16 P C -1.400 175.917 177.300 0.028 0.000 1.226 16 P CA 0.394 63.509 63.100 0.024 0.000 0.765 16 P CB 0.623 32.341 31.700 0.029 0.000 0.835 17 L N 4.762 126.006 121.223 0.035 0.000 2.269 17 L HA 0.347 nan 4.340 nan 0.000 0.200 17 L C -0.260 176.640 176.870 0.050 0.000 1.069 17 L CA 0.009 54.876 54.840 0.046 0.000 0.804 17 L CB 1.459 43.545 42.059 0.045 0.000 0.987 17 L HN 0.429 8.580 8.230 0.038 0.101 0.468 18 G N -3.776 105.059 108.800 0.059 0.000 2.345 18 G HA2 -0.125 nan 3.960 nan 0.000 0.285 18 G HA3 -0.125 nan 3.960 nan 0.000 0.285 18 G C -3.461 171.486 174.900 0.078 0.000 1.297 18 G CA -0.339 44.793 45.100 0.053 0.000 0.875 18 G HN -0.850 7.483 8.290 0.072 0.000 0.506 19 R N -0.821 119.712 120.500 0.055 0.000 2.599 19 R HA 0.836 nan 4.340 nan 0.000 0.295 19 R C -1.299 175.007 176.300 0.009 0.000 0.963 19 R CA -0.868 55.280 56.100 0.080 0.000 0.883 19 R CB 2.501 32.827 30.300 0.043 0.000 1.171 19 R HN 0.127 8.412 8.270 0.026 0.000 0.450 20 V N 5.650 125.549 119.914 -0.025 0.000 2.495 20 V HA 0.642 nan 4.120 nan 0.000 0.298 20 V C -1.208 174.597 176.094 -0.482 0.000 1.031 20 V CA -1.881 60.247 62.300 -0.287 0.000 0.871 20 V CB 2.096 33.678 31.823 -0.402 0.000 0.988 20 V HN 0.773 9.019 8.190 0.093 0.000 0.432 21 S N 3.138 118.530 115.700 -0.513 0.000 2.532 21 S HA 0.891 nan 4.470 nan 0.000 0.301 21 S C -1.257 172.962 174.600 -0.635 0.000 1.083 21 S CA -2.435 55.505 58.200 -0.432 0.000 1.025 21 S CB 2.509 65.629 63.200 -0.132 0.000 1.056 21 S HN 0.858 8.904 8.310 -0.439 0.000 0.494 22 F N -0.225 119.641 119.950 -0.141 0.000 2.547 22 F HA 0.520 nan 4.527 nan 0.000 0.316 22 F C -1.648 174.024 175.800 -0.214 0.000 1.121 22 F CA -1.219 56.639 58.000 -0.237 0.000 0.911 22 F CB 3.823 42.609 39.000 -0.357 0.000 1.179 22 F HN 0.888 9.143 8.300 -0.075 0.000 0.443 23 E N 2.668 122.811 120.200 -0.095 0.000 2.259 23 E HA 0.577 nan 4.350 nan 0.000 0.281 23 E C -1.345 175.012 176.600 -0.406 0.000 1.027 23 E CA -1.312 54.995 56.400 -0.155 0.000 0.838 23 E CB 2.200 31.838 29.700 -0.102 0.000 1.066 23 E HN 0.602 8.886 8.360 -0.127 0.000 0.401 24 L N 5.482 126.549 121.223 -0.261 0.000 2.282 24 L HA 0.385 nan 4.340 nan 0.000 0.288 24 L C -0.086 176.694 176.870 -0.150 0.000 1.033 24 L CA -1.505 53.162 54.840 -0.289 0.000 0.807 24 L CB 1.328 43.369 42.059 -0.029 0.000 1.209 24 L HN 0.544 8.710 8.230 -0.105 0.000 0.423 25 F N 4.006 123.956 119.950 0.000 0.000 2.659 25 F HA 0.094 nan 4.527 nan 0.000 0.360 25 F C -0.015 175.804 175.800 0.032 0.000 1.218 25 F CA -2.542 55.461 58.000 0.004 0.000 1.317 25 F CB -2.802 36.184 39.000 -0.023 0.000 1.697 25 F HN 0.961 8.942 8.300 -0.343 0.114 0.637 26 A N 4.061 126.994 122.820 0.188 0.000 2.067 26 A HA -0.284 nan 4.320 nan 0.000 0.219 26 A C 0.735 178.379 177.584 0.100 0.000 1.158 26 A CA 2.612 54.723 52.037 0.124 0.000 0.661 26 A CB -0.714 18.340 19.000 0.090 0.000 0.801 26 A HN 0.043 8.370 8.150 0.173 -0.073 0.452 27 D N -3.311 117.151 120.400 0.104 0.000 2.348 27 D HA -0.172 nan 4.640 nan 0.000 0.216 27 D C 0.928 177.254 176.300 0.043 0.000 0.970 27 D CA 1.507 55.542 54.000 0.058 0.000 0.889 27 D CB -0.007 40.817 40.800 0.041 0.000 0.912 27 D HN -0.329 8.317 8.370 0.137 -0.193 0.524 28 K N -1.882 118.560 120.400 0.069 0.000 2.325 28 K HA 0.139 nan 4.320 nan 0.000 0.203 28 K C 0.387 177.020 176.600 0.056 0.000 1.128 28 K CA 0.270 56.583 56.287 0.043 0.000 0.931 28 K CB 2.358 34.875 32.500 0.028 0.000 1.125 28 K HN -0.340 7.823 8.250 0.123 0.160 0.487 29 V N -3.647 116.326 119.914 0.099 0.000 2.384 29 V HA 0.620 nan 4.120 nan 0.000 0.257 29 V C -1.634 174.514 176.094 0.091 0.000 0.969 29 V CA -3.318 59.035 62.300 0.087 0.000 0.910 29 V CB -1.071 30.823 31.823 0.118 0.000 1.150 29 V HN 0.001 8.276 8.190 0.143 0.000 0.481 30 P HA -0.199 nan 4.420 nan 0.000 0.216 30 P C 1.221 178.549 177.300 0.047 0.000 1.150 30 P CA 2.996 66.129 63.100 0.055 0.000 0.837 30 P CB 0.212 31.932 31.700 0.033 0.000 0.786 31 K N -2.073 118.338 120.400 0.019 0.000 2.062 31 K HA -0.189 nan 4.320 nan 0.000 0.205 31 K C 2.563 179.188 176.600 0.042 0.000 1.051 31 K CA 3.432 59.706 56.287 -0.020 0.000 0.941 31 K CB 0.097 32.499 32.500 -0.163 0.000 0.719 31 K HN -0.341 8.379 8.250 0.016 -0.460 0.440 32 T N 1.974 116.588 114.554 0.101 0.000 2.777 32 T HA -0.232 nan 4.350 nan 0.000 0.266 32 T C 1.793 176.480 174.700 -0.023 0.000 1.040 32 T CA 4.524 66.683 62.100 0.098 0.000 1.141 32 T CB -0.463 68.445 68.868 0.066 0.000 0.868 32 T HN 0.008 8.675 8.240 0.103 -0.366 0.444 33 A N 0.783 123.652 122.820 0.082 0.000 1.930 33 A HA -0.180 nan 4.320 nan 0.000 0.217 33 A C 1.613 179.271 177.584 0.124 0.000 1.175 33 A CA 3.218 55.348 52.037 0.155 0.000 0.627 33 A CB -0.745 18.347 19.000 0.153 0.000 0.815 33 A HN 0.181 8.393 8.150 0.103 0.000 0.443 34 E N -1.165 119.081 120.200 0.078 0.000 2.106 34 E HA -0.339 nan 4.350 nan 0.000 0.192 34 E C 2.006 178.588 176.600 -0.029 0.000 0.984 34 E CA 2.449 58.873 56.400 0.039 0.000 0.806 34 E CB -0.218 29.515 29.700 0.055 0.000 0.750 34 E HN -0.036 8.370 8.360 0.078 0.000 0.458 35 N N -0.059 118.612 118.700 -0.049 0.000 2.084 35 N HA -0.289 nan 4.740 nan 0.000 0.190 35 N C 1.867 177.345 175.510 -0.054 0.000 1.030 35 N CA 3.264 56.207 53.050 -0.179 0.000 0.849 35 N CB -0.011 38.363 38.487 -0.188 0.000 1.012 35 N HN -0.354 8.035 8.380 0.014 0.000 0.423 36 F N 0.928 120.828 119.950 -0.085 0.000 2.146 36 F HA -0.296 nan 4.527 nan 0.000 0.298 36 F C 1.613 177.427 175.800 0.023 0.000 1.096 36 F CA 3.482 61.503 58.000 0.035 0.000 1.275 36 F CB 0.349 39.404 39.000 0.091 0.000 1.008 36 F HN -0.433 7.960 8.300 0.156 0.000 0.480 37 R N -0.383 120.200 120.500 0.139 0.000 2.080 37 R HA -0.510 nan 4.340 nan 0.000 0.236 37 R C 2.055 178.281 176.300 -0.123 0.000 1.137 37 R CA 3.699 59.817 56.100 0.029 0.000 0.943 37 R CB -0.074 30.253 30.300 0.044 0.000 0.846 37 R HN 0.248 8.636 8.270 0.196 0.000 0.431 38 A N -1.510 121.204 122.820 -0.177 0.000 1.969 38 A HA -0.166 nan 4.320 nan 0.000 0.218 38 A C 2.421 179.759 177.584 -0.410 0.000 1.169 38 A CA 2.873 54.746 52.037 -0.273 0.000 0.635 38 A CB -0.679 18.144 19.000 -0.296 0.000 0.810 38 A HN 0.013 8.078 8.150 -0.142 0.000 0.445 39 L N -3.031 117.898 121.223 -0.490 0.000 2.291 39 L HA -0.350 nan 4.340 nan 0.000 0.214 39 L C 2.130 178.589 176.870 -0.686 0.000 1.120 39 L CA 2.679 57.067 54.840 -0.754 0.000 0.799 39 L CB -0.387 41.045 42.059 -1.044 0.000 0.925 39 L HN 0.037 8.027 8.230 -0.400 0.000 0.446 40 S N -0.892 114.564 115.700 -0.407 0.000 2.414 40 S HA -0.245 nan 4.470 nan 0.000 0.227 40 S C 1.082 175.556 174.600 -0.211 0.000 1.022 40 S CA 3.270 61.359 58.200 -0.185 0.000 0.958 40 S CB 0.334 63.477 63.200 -0.096 0.000 0.797 40 S HN -0.007 7.988 8.310 -0.387 0.083 0.493 41 T N -5.304 109.117 114.554 -0.221 0.000 2.942 41 T HA 0.100 nan 4.350 nan 0.000 0.265 41 T C 1.536 176.110 174.700 -0.210 0.000 1.062 41 T CA 0.753 62.746 62.100 -0.179 0.000 1.139 41 T CB 0.709 69.489 68.868 -0.146 0.000 0.883 41 T HN -0.408 7.605 8.240 -0.236 0.085 0.468 42 G N 1.676 110.294 108.800 -0.304 0.000 2.157 42 G HA2 -0.289 nan 3.960 nan 0.000 0.248 42 G HA3 -0.289 nan 3.960 nan 0.000 0.248 42 G C 0.429 175.142 174.900 -0.312 0.000 0.979 42 G CA 0.401 45.300 45.100 -0.335 0.000 0.650 42 G HN 0.083 8.160 8.290 -0.355 0.000 0.529 43 E N 0.213 120.245 120.200 -0.280 0.000 2.455 43 E HA -0.216 nan 4.350 nan 0.000 0.202 43 E C 0.543 176.984 176.600 -0.265 0.000 1.045 43 E CA 1.974 58.239 56.400 -0.226 0.000 0.872 43 E CB -0.517 29.073 29.700 -0.182 0.000 0.792 43 E HN -0.438 7.705 8.360 -0.275 0.052 0.542 44 K N -3.368 116.779 120.400 -0.421 0.000 2.358 44 K HA 0.153 nan 4.320 nan 0.000 0.200 44 K C 0.445 176.851 176.600 -0.323 0.000 1.030 44 K CA -1.321 54.707 56.287 -0.431 0.000 1.097 44 K CB 0.221 32.282 32.500 -0.730 0.000 0.862 44 K HN -0.315 7.541 8.250 -0.539 0.071 0.534 45 G N -0.450 108.182 108.800 -0.280 0.000 2.175 45 G HA2 -0.279 nan 3.960 nan 0.000 0.244 45 G HA3 -0.279 nan 3.960 nan 0.000 0.244 45 G C -1.414 173.486 174.900 0.000 0.000 0.982 45 G CA 0.442 45.490 45.100 -0.087 0.000 0.641 45 G HN 0.108 8.043 8.290 -0.318 0.164 0.527 46 F N -4.768 115.038 119.950 -0.240 0.000 2.668 46 F HA 0.500 nan 4.527 nan 0.000 0.309 46 F C -2.207 173.224 175.800 -0.615 0.000 1.117 46 F CA -2.933 54.838 58.000 -0.382 0.000 0.951 46 F CB 1.629 40.458 39.000 -0.286 0.000 1.323 46 F HN -0.969 6.832 8.300 -0.743 0.053 0.451 47 G N -1.704 106.579 108.800 -0.863 0.000 2.325 47 G HA2 -0.064 nan 3.960 nan 0.000 0.295 47 G HA3 -0.064 nan 3.960 nan 0.000 0.295 47 G C -1.501 172.852 174.900 -0.911 0.000 1.274 47 G CA 0.376 44.867 45.100 -1.015 0.000 0.857 47 G HN -0.508 7.249 8.290 -0.889 0.000 0.499 48 Y N -2.010 118.031 120.300 -0.431 0.000 2.516 48 Y HA -0.164 nan 4.550 nan 0.000 0.291 48 Y C 0.966 176.716 175.900 -0.251 0.000 1.131 48 Y CA 0.248 58.180 58.100 -0.280 0.000 1.281 48 Y CB 0.682 38.938 38.460 -0.340 0.000 1.013 48 Y HN 0.210 8.095 8.280 -0.658 0.000 0.554 49 K N 0.015 120.351 120.400 -0.106 0.000 2.472 49 K HA -0.377 nan 4.320 nan 0.000 0.280 49 K C 0.944 177.529 176.600 -0.024 0.000 1.028 49 K CA 2.191 58.431 56.287 -0.078 0.000 1.045 49 K CB -0.245 32.205 32.500 -0.083 0.000 0.902 49 K HN -0.423 7.723 8.250 -0.174 0.000 0.478 50 G N 5.680 114.481 108.800 0.001 0.000 2.199 50 G HA2 -0.324 nan 3.960 nan 0.000 0.254 50 G HA3 -0.324 nan 3.960 nan 0.000 0.254 50 G C -0.242 174.712 174.900 0.091 0.000 0.982 50 G CA 0.210 45.334 45.100 0.039 0.000 0.632 50 G HN 0.772 9.053 8.290 -0.015 0.000 0.529 51 S N 1.221 116.981 115.700 0.101 0.000 2.645 51 S HA 0.366 nan 4.470 nan 0.000 0.266 51 S C -0.798 173.849 174.600 0.079 0.000 1.258 51 S CA -0.689 57.611 58.200 0.166 0.000 0.990 51 S CB 2.263 65.561 63.200 0.164 0.000 0.967 51 S HN -0.304 7.970 8.310 0.052 0.067 0.556 52 C N -3.883 115.477 119.300 0.100 0.000 2.719 52 C HA 0.960 nan 4.460 nan 0.000 0.327 52 C C -0.647 174.336 174.990 -0.011 0.000 1.238 52 C CA -3.005 56.069 59.018 0.093 0.000 1.727 52 C CB 3.489 31.322 27.740 0.154 0.000 2.256 52 C HN 0.253 8.584 8.230 0.168 0.000 0.489 53 F N 1.351 121.340 119.950 0.065 0.000 2.438 53 F HA 0.083 nan 4.527 nan 0.000 0.360 53 F C 0.442 176.254 175.800 0.019 0.000 1.118 53 F CA 0.231 58.234 58.000 0.005 0.000 1.164 53 F CB -0.162 38.842 39.000 0.006 0.000 1.131 53 F HN 0.241 8.823 8.300 0.470 0.000 0.527 54 H N 2.609 121.720 119.070 0.068 0.000 2.563 54 H HA 0.099 nan 4.556 nan 0.000 0.264 54 H C -0.530 174.838 175.328 0.066 0.000 0.957 54 H CA -0.086 55.998 56.048 0.060 0.000 1.173 54 H CB 1.026 30.797 29.762 0.015 0.000 1.420 54 H HN -0.150 8.055 8.280 -0.125 0.000 0.551 55 R N -0.065 120.267 120.500 -0.280 0.000 2.510 55 R HA 0.269 nan 4.340 nan 0.000 0.294 55 R C -2.696 173.552 176.300 -0.087 0.000 1.056 55 R CA -0.287 55.719 56.100 -0.157 0.000 0.918 55 R CB 2.699 32.845 30.300 -0.257 0.000 1.187 55 R HN -0.896 7.170 8.270 -0.339 0.000 0.437 56 I N 7.320 127.889 120.570 -0.001 0.000 2.439 56 I HA 0.578 nan 4.170 nan 0.000 0.285 56 I C -1.905 174.235 176.117 0.037 0.000 1.021 56 I CA -0.817 60.491 61.300 0.014 0.000 1.091 56 I CB 3.380 41.412 38.000 0.054 0.000 1.242 56 I HN 0.591 8.719 8.210 0.027 0.098 0.439 57 I N 7.150 127.746 120.570 0.042 0.000 2.382 57 I HA 0.386 nan 4.170 nan 0.000 0.285 57 I C -2.459 173.738 176.117 0.133 0.000 1.007 57 I CA -3.448 57.926 61.300 0.122 0.000 1.142 57 I CB 1.970 40.129 38.000 0.265 0.000 1.289 57 I HN 0.506 8.708 8.210 -0.012 0.000 0.453 58 P HA -0.176 nan 4.420 nan 0.000 0.264 58 P C -0.393 176.977 177.300 0.118 0.000 1.193 58 P CA 1.021 64.169 63.100 0.079 0.000 0.763 58 P CB -0.345 31.381 31.700 0.042 0.000 0.810 59 G N 2.336 111.208 108.800 0.121 0.000 2.179 59 G HA2 -0.407 nan 3.960 nan 0.000 0.260 59 G HA3 -0.407 nan 3.960 nan 0.000 0.260 59 G C -1.178 173.883 174.900 0.267 0.000 0.977 59 G CA 0.571 45.761 45.100 0.150 0.000 0.641 59 G HN 0.277 9.176 8.290 0.095 -0.552 0.533 60 F N 1.005 121.003 119.950 0.080 0.000 2.102 60 F HA 0.572 nan 4.527 nan 0.000 0.245 60 F C -2.271 173.585 175.800 0.094 0.000 1.049 60 F CA -0.351 57.713 58.000 0.107 0.000 1.227 60 F CB 2.144 41.201 39.000 0.095 0.000 1.527 60 F HN -0.310 8.086 8.300 0.250 0.054 0.624 61 M N -7.286 112.165 119.600 -0.249 0.000 2.790 61 M HA 0.338 nan 4.480 nan 0.000 0.272 61 M C -2.829 173.368 176.300 -0.171 0.000 1.168 61 M CA -0.831 54.303 55.300 -0.276 0.000 0.829 61 M CB 2.891 35.148 32.600 -0.572 0.000 1.675 61 M HN -0.322 7.902 8.290 -0.109 0.000 0.505 62 C N 0.057 119.339 119.300 -0.031 0.000 2.298 62 C HA 0.711 nan 4.460 nan 0.000 0.323 62 C C -1.373 173.693 174.990 0.127 0.000 1.284 62 C CA -1.186 57.854 59.018 0.037 0.000 1.577 62 C CB 0.102 27.838 27.740 -0.007 0.000 2.249 62 C HN 0.575 8.829 8.230 0.040 0.000 0.497 63 Q N 5.270 125.071 119.800 0.002 0.000 2.316 63 Q HA 0.782 nan 4.340 nan 0.000 0.264 63 Q C -1.550 174.234 176.000 -0.359 0.000 0.987 63 Q CA -1.466 54.224 55.803 -0.188 0.000 0.852 63 Q CB 3.337 31.881 28.738 -0.325 0.000 1.287 63 Q HN 0.791 9.034 8.270 -0.045 0.000 0.448 64 G N 2.006 110.346 108.800 -0.766 0.000 3.058 64 G HA2 0.515 nan 3.960 nan 0.000 0.282 64 G HA3 0.515 nan 3.960 nan 0.000 0.282 64 G C -1.691 172.751 174.900 -0.763 0.000 1.248 64 G CA -0.827 43.683 45.100 -0.983 0.000 0.822 64 G HN 0.326 8.032 8.290 -0.974 0.000 0.579 65 G N -2.426 106.118 108.800 -0.427 0.000 2.176 65 G HA2 -0.406 nan 3.960 nan 0.000 0.253 65 G HA3 -0.406 nan 3.960 nan 0.000 0.253 65 G C -1.051 173.966 174.900 0.196 0.000 0.979 65 G CA 0.403 45.612 45.100 0.183 0.000 0.641 65 G HN 0.316 8.320 8.290 -0.477 0.000 0.530 66 D N 0.994 121.376 120.400 -0.030 0.000 2.435 66 D HA 0.034 nan 4.640 nan 0.000 0.230 66 D C 0.146 176.267 176.300 -0.298 0.000 1.215 66 D CA -1.391 52.476 54.000 -0.221 0.000 0.947 66 D CB -1.163 39.430 40.800 -0.345 0.000 1.048 66 D HN -0.262 8.027 8.370 -0.037 0.058 0.512 67 F N 1.405 121.240 119.950 -0.191 0.000 2.754 67 F HA 0.306 nan 4.527 nan 0.000 0.297 67 F C 0.121 175.701 175.800 -0.367 0.000 1.122 67 F CA 0.120 57.948 58.000 -0.286 0.000 1.400 67 F CB -0.019 38.958 39.000 -0.038 0.000 1.117 67 F HN -0.573 7.389 8.300 -0.563 0.000 0.587 68 T N -3.964 110.343 114.554 -0.412 0.000 3.039 68 T HA 0.080 nan 4.350 nan 0.000 0.250 68 T C 1.485 176.100 174.700 -0.142 0.000 1.052 68 T CA 1.770 63.754 62.100 -0.193 0.000 1.125 68 T CB 0.097 68.819 68.868 -0.243 0.000 0.908 68 T HN -0.456 7.566 8.240 -0.599 -0.141 0.473 69 R N -1.951 118.403 120.500 -0.243 0.000 2.419 69 R HA 0.334 nan 4.340 nan 0.000 0.235 69 R C -0.815 175.447 176.300 -0.063 0.000 0.899 69 R CA -1.144 54.899 56.100 -0.095 0.000 1.048 69 R CB 1.072 31.300 30.300 -0.120 0.000 1.182 69 R HN -0.107 8.299 8.270 -0.348 -0.345 0.544 70 H N -2.567 116.438 119.070 -0.108 0.000 3.179 70 H HA -0.282 nan 4.556 nan 0.000 0.250 70 H C -0.340 174.879 175.328 -0.181 0.000 1.142 70 H CA 1.517 57.506 56.048 -0.099 0.000 1.165 70 H CB -1.673 28.071 29.762 -0.029 0.000 1.253 70 H HN -0.304 7.927 8.280 -0.547 -0.279 0.325 71 N N -3.018 115.520 118.700 -0.269 0.000 2.116 71 N HA 0.045 nan 4.740 nan 0.000 0.230 71 N C 0.306 175.513 175.510 -0.505 0.000 1.326 71 N CA -0.547 52.330 53.050 -0.288 0.000 0.867 71 N CB 0.933 39.365 38.487 -0.092 0.000 1.174 71 N HN -0.277 8.102 8.380 -0.289 -0.172 0.506 72 G N -0.670 107.669 108.800 -0.769 0.000 2.238 72 G HA2 -0.269 nan 3.960 nan 0.000 0.217 72 G HA3 -0.269 nan 3.960 nan 0.000 0.217 72 G C 0.116 174.903 174.900 -0.188 0.000 0.996 72 G CA 0.499 45.326 45.100 -0.454 0.000 0.632 72 G HN 0.287 8.425 8.290 -0.740 -0.292 0.503 73 T N -2.250 112.197 114.554 -0.177 0.000 3.086 73 T HA 0.245 nan 4.350 nan 0.000 0.250 73 T C 0.139 174.765 174.700 -0.122 0.000 1.074 73 T CA -0.408 61.627 62.100 -0.108 0.000 0.988 73 T CB 0.464 69.285 68.868 -0.078 0.000 0.988 73 T HN -0.159 8.256 8.240 -0.218 -0.305 0.530 74 G N 1.683 110.375 108.800 -0.179 0.000 3.264 74 G HA2 0.380 nan 3.960 nan 0.000 0.168 74 G HA3 0.380 nan 3.960 nan 0.000 0.168 74 G C -1.236 173.506 174.900 -0.263 0.000 1.145 74 G CA -0.918 44.056 45.100 -0.210 0.000 0.855 74 G HN -0.583 7.887 8.290 -0.221 -0.313 0.629 75 G N 0.252 108.789 108.800 -0.438 0.000 2.730 75 G HA2 -0.307 nan 3.960 nan 0.000 0.686 75 G HA3 -0.307 nan 3.960 nan 0.000 0.686 75 G C -2.052 172.572 174.900 -0.460 0.000 1.343 75 G CA -0.392 44.302 45.100 -0.678 0.000 0.826 75 G HN 0.005 8.044 8.290 -0.457 -0.023 0.582 76 K N -2.310 117.827 120.400 -0.438 0.000 2.555 76 K HA 0.566 nan 4.320 nan 0.000 0.279 76 K C -1.189 175.488 176.600 0.128 0.000 0.986 76 K CA -1.611 54.608 56.287 -0.114 0.000 0.880 76 K CB 3.622 36.009 32.500 -0.187 0.000 1.474 76 K HN -0.067 7.754 8.250 -0.715 0.000 0.433 77 S N -1.141 114.665 115.700 0.176 0.000 2.745 77 S HA 0.713 nan 4.470 nan 0.000 0.292 77 S C 1.821 176.497 174.600 0.127 0.000 1.133 77 S CA -1.339 56.974 58.200 0.187 0.000 0.998 77 S CB 2.592 65.934 63.200 0.237 0.000 1.087 77 S HN 0.502 8.894 8.310 0.137 0.000 0.551 78 I N -5.533 114.934 120.570 -0.171 0.000 3.444 78 I HA -0.060 nan 4.170 nan 0.000 0.287 78 I C -0.432 175.461 176.117 -0.374 0.000 1.302 78 I CA 1.885 63.040 61.300 -0.241 0.000 1.368 78 I CB -0.334 37.342 38.000 -0.540 0.000 1.048 78 I HN 0.493 8.849 8.210 -0.346 -0.353 0.487 79 Y N -1.417 118.870 120.300 -0.020 0.000 2.444 79 Y HA 0.150 nan 4.550 nan 0.000 0.249 79 Y C 0.150 176.067 175.900 0.029 0.000 1.134 79 Y CA -0.993 57.086 58.100 -0.036 0.000 1.261 79 Y CB 1.097 39.480 38.460 -0.129 0.000 1.143 79 Y HN -0.601 7.452 8.280 -0.248 0.079 0.523 80 G N -1.310 107.579 108.800 0.149 0.000 2.320 80 G HA2 -0.125 nan 3.960 nan 0.000 0.274 80 G HA3 -0.125 nan 3.960 nan 0.000 0.274 80 G C -1.532 173.425 174.900 0.095 0.000 1.324 80 G CA -0.369 44.794 45.100 0.104 0.000 0.957 80 G HN -0.919 7.446 8.290 0.124 0.000 0.481 81 E N 0.622 120.860 120.200 0.063 0.000 2.049 81 E HA -0.228 nan 4.350 nan 0.000 0.198 81 E C -0.180 176.474 176.600 0.090 0.000 1.007 81 E CA 2.639 59.063 56.400 0.040 0.000 0.809 81 E CB 0.183 29.897 29.700 0.023 0.000 0.749 81 E HN 0.423 8.817 8.360 0.057 0.000 0.450 82 K N -4.584 115.900 120.400 0.140 0.000 2.533 82 K HA 0.502 nan 4.320 nan 0.000 0.272 82 K C -1.666 175.109 176.600 0.290 0.000 0.985 82 K CA -1.668 54.720 56.287 0.169 0.000 0.876 82 K CB 3.378 35.916 32.500 0.063 0.000 1.452 82 K HN -0.846 7.487 8.250 0.138 0.000 0.439 83 F N -4.085 115.910 119.950 0.075 0.000 2.613 83 F HA 0.408 nan 4.527 nan 0.000 0.314 83 F C -1.668 174.138 175.800 0.010 0.000 1.075 83 F CA -2.289 55.738 58.000 0.045 0.000 0.945 83 F CB 2.457 41.503 39.000 0.078 0.000 1.310 83 F HN 0.567 8.893 8.300 0.044 0.000 0.467 84 E N -1.635 118.584 120.200 0.031 0.000 2.459 84 E HA -0.289 nan 4.350 nan 0.000 0.264 84 E C -0.778 175.705 176.600 -0.195 0.000 1.055 84 E CA 0.208 56.568 56.400 -0.066 0.000 0.957 84 E CB 0.080 29.778 29.700 -0.004 0.000 0.952 84 E HN 0.067 8.524 8.360 0.161 0.000 0.448 85 D N 3.041 123.330 120.400 -0.186 0.000 2.371 85 D HA -0.064 nan 4.640 nan 0.000 0.256 85 D C -0.308 175.827 176.300 -0.276 0.000 1.193 85 D CA 1.110 54.942 54.000 -0.279 0.000 0.881 85 D CB 0.146 40.798 40.800 -0.247 0.000 1.143 85 D HN 0.081 8.788 8.370 -0.118 -0.408 0.473 86 E N 5.966 126.024 120.200 -0.236 0.000 2.028 86 E HA -0.325 nan 4.350 nan 0.000 0.191 86 E C -1.026 175.444 176.600 -0.216 0.000 0.988 86 E CA 2.131 58.446 56.400 -0.142 0.000 0.799 86 E CB 0.670 30.343 29.700 -0.044 0.000 0.755 86 E HN 0.696 8.913 8.360 -0.238 0.000 0.447 87 N N -6.261 112.216 118.700 -0.373 0.000 3.533 87 N HA -0.077 nan 4.740 nan 0.000 0.229 87 N C -1.803 173.387 175.510 -0.534 0.000 1.418 87 N CA -0.311 52.525 53.050 -0.358 0.000 0.880 87 N CB 0.665 39.079 38.487 -0.122 0.000 1.415 87 N HN -0.624 7.494 8.380 -0.437 0.000 0.491 88 F N -2.761 117.207 119.950 0.030 0.000 2.831 88 F HA 0.425 nan 4.527 nan 0.000 0.355 88 F C 0.079 175.893 175.800 0.022 0.000 1.341 88 F CA -1.717 56.304 58.000 0.035 0.000 1.201 88 F CB -0.672 38.353 39.000 0.042 0.000 1.058 88 F HN 0.347 8.669 8.300 0.037 0.000 0.514 89 I N 1.938 122.568 120.570 0.099 0.000 2.179 89 I HA -0.386 nan 4.170 nan 0.000 0.242 89 I C 0.314 176.459 176.117 0.046 0.000 1.088 89 I CA 4.508 65.843 61.300 0.057 0.000 1.357 89 I CB 0.196 38.204 38.000 0.013 0.000 1.051 89 I HN -0.025 8.463 8.210 0.040 -0.254 0.409 90 L N -2.937 118.308 121.223 0.037 0.000 2.421 90 L HA -0.038 nan 4.340 nan 0.000 0.263 90 L C -1.257 175.615 176.870 0.004 0.000 1.122 90 L CA -0.187 54.649 54.840 -0.007 0.000 0.804 90 L CB 0.569 42.614 42.059 -0.024 0.000 1.150 90 L HN -0.147 8.114 8.230 0.052 0.000 0.457 91 K N -1.526 118.858 120.400 -0.027 0.000 2.350 91 K HA 0.331 nan 4.320 nan 0.000 0.241 91 K C -0.800 175.763 176.600 -0.061 0.000 0.994 91 K CA -2.321 53.971 56.287 0.007 0.000 0.839 91 K CB 2.810 35.340 32.500 0.049 0.000 1.244 91 K HN -0.004 8.221 8.250 -0.042 0.000 0.443 92 H N 2.186 121.261 119.070 0.010 0.000 2.982 92 H HA 0.178 nan 4.556 nan 0.000 0.261 92 H C 0.416 175.736 175.328 -0.013 0.000 1.603 92 H CA -0.262 55.778 56.048 -0.014 0.000 1.398 92 H CB -1.643 28.095 29.762 -0.041 0.000 1.693 92 H HN 0.367 9.122 8.280 0.262 -0.318 0.535 93 T N -1.753 112.837 114.554 0.060 0.000 3.088 93 T HA 0.055 nan 4.350 nan 0.000 0.259 93 T C -0.168 174.562 174.700 0.051 0.000 1.122 93 T CA 0.278 62.407 62.100 0.048 0.000 1.095 93 T CB 0.232 69.112 68.868 0.021 0.000 0.930 93 T HN -0.109 8.120 8.240 0.020 0.023 0.508 94 G N 0.491 109.325 108.800 0.057 0.000 2.317 94 G HA2 0.069 nan 3.960 nan 0.000 0.293 94 G HA3 0.069 nan 3.960 nan 0.000 0.293 94 G C -3.588 171.348 174.900 0.059 0.000 1.287 94 G CA -0.459 44.676 45.100 0.058 0.000 0.850 94 G HN -0.726 7.565 8.290 0.062 0.036 0.515 95 P HA -0.145 nan 4.420 nan 0.000 0.266 95 P C -0.017 177.306 177.300 0.039 0.000 1.193 95 P CA 0.802 63.935 63.100 0.056 0.000 0.770 95 P CB -0.115 31.616 31.700 0.052 0.000 0.836 96 G N 0.486 109.309 108.800 0.038 0.000 2.199 96 G HA2 -0.481 nan 3.960 nan 0.000 0.254 96 G HA3 -0.481 nan 3.960 nan 0.000 0.254 96 G C -0.248 174.640 174.900 -0.018 0.000 0.982 96 G CA 0.325 45.441 45.100 0.026 0.000 0.632 96 G HN 0.638 8.959 8.290 0.051 0.000 0.529 97 I N 2.421 122.970 120.570 -0.036 0.000 2.648 97 I HA 0.060 nan 4.170 nan 0.000 0.284 97 I C -1.523 174.436 176.117 -0.262 0.000 1.153 97 I CA -0.225 60.999 61.300 -0.127 0.000 1.426 97 I CB -0.576 37.380 38.000 -0.074 0.000 1.381 97 I HN -0.705 7.433 8.210 0.003 0.073 0.571 98 L N 8.296 129.219 121.223 -0.500 0.000 2.313 98 L HA 0.687 nan 4.340 nan 0.000 0.283 98 L C -2.245 174.052 176.870 -0.957 0.000 1.013 98 L CA -1.253 53.117 54.840 -0.784 0.000 0.816 98 L CB 2.750 44.130 42.059 -1.133 0.000 1.236 98 L HN 0.361 8.285 8.230 -0.509 0.000 0.419 99 S N 4.346 119.567 115.700 -0.798 0.000 2.588 99 S HA 0.698 nan 4.470 nan 0.000 0.275 99 S C -1.817 172.791 174.600 0.013 0.000 1.130 99 S CA -1.768 56.154 58.200 -0.465 0.000 0.855 99 S CB 2.374 65.120 63.200 -0.757 0.000 1.116 99 S HN 0.587 8.420 8.310 -0.795 0.000 0.472 100 M N 2.619 122.455 119.600 0.394 0.000 2.200 100 M HA 0.209 nan 4.480 nan 0.000 0.355 100 M C -0.861 175.805 176.300 0.610 0.000 1.283 100 M CA -2.377 53.181 55.300 0.431 0.000 1.124 100 M CB -0.534 32.204 32.600 0.230 0.000 1.625 100 M HN 0.467 9.008 8.290 0.418 0.000 0.463 101 A N 3.991 127.154 122.820 0.572 0.000 2.287 101 A HA 0.108 nan 4.320 nan 0.000 0.273 101 A C -2.564 175.244 177.584 0.374 0.000 1.091 101 A CA -0.281 52.073 52.037 0.528 0.000 0.817 101 A CB 0.989 20.185 19.000 0.327 0.000 1.069 101 A HN 0.166 8.497 8.150 0.482 0.108 0.492 102 N N -3.222 115.673 118.700 0.325 0.000 3.179 102 N HA 0.050 nan 4.740 nan 0.000 0.250 102 N C -1.849 173.742 175.510 0.135 0.000 1.507 102 N CA -0.223 52.925 53.050 0.163 0.000 0.883 102 N CB 2.069 40.600 38.487 0.074 0.000 1.435 102 N HN -0.560 8.043 8.380 0.373 0.000 0.532 103 A N -1.022 121.841 122.820 0.071 0.000 3.105 103 A HA 0.366 nan 4.320 nan 0.000 0.297 103 A C -1.001 176.605 177.584 0.037 0.000 0.977 103 A CA -0.550 51.523 52.037 0.059 0.000 1.020 103 A CB 0.019 19.043 19.000 0.039 0.000 1.098 103 A HN 0.174 8.350 8.150 0.044 0.000 0.497 104 G N 0.051 108.868 108.800 0.030 0.000 2.434 104 G HA2 -0.184 nan 3.960 nan 0.000 0.671 104 G HA3 -0.184 nan 3.960 nan 0.000 0.671 104 G C -3.326 171.571 174.900 -0.005 0.000 1.280 104 G CA -0.560 44.546 45.100 0.010 0.000 0.975 104 G HN -0.495 8.049 8.290 0.037 -0.232 0.510 105 P HA -0.117 nan 4.420 nan 0.000 0.271 105 P C -1.170 176.131 177.300 0.001 0.000 1.216 105 P CA -0.381 62.729 63.100 0.017 0.000 0.771 105 P CB 0.132 31.853 31.700 0.034 0.000 0.864 106 N N 0.547 119.236 118.700 -0.018 0.000 2.740 106 N HA -0.430 nan 4.740 nan 0.000 0.248 106 N C -0.492 174.976 175.510 -0.071 0.000 1.062 106 N CA 1.145 54.159 53.050 -0.061 0.000 0.704 106 N CB -1.819 36.653 38.487 -0.025 0.000 0.968 106 N HN 0.430 9.172 8.380 0.000 -0.361 0.547 107 T N -7.211 107.295 114.554 -0.080 0.000 3.355 107 T HA 0.194 nan 4.350 nan 0.000 0.276 107 T C -0.410 174.237 174.700 -0.088 0.000 1.003 107 T CA -1.284 60.784 62.100 -0.054 0.000 0.943 107 T CB 0.232 69.093 68.868 -0.013 0.000 1.158 107 T HN -0.225 7.969 8.240 -0.077 0.000 0.513 108 N N 3.118 121.666 118.700 -0.254 0.000 2.520 108 N HA 0.073 nan 4.740 nan 0.000 0.273 108 N C -0.509 174.952 175.510 -0.082 0.000 1.155 108 N CA 1.122 53.969 53.050 -0.338 0.000 0.967 108 N CB 1.561 39.434 38.487 -1.023 0.000 1.092 108 N HN -0.384 7.785 8.380 -0.351 0.000 0.457 109 G N 1.218 110.094 108.800 0.127 0.000 2.581 109 G HA2 0.301 nan 3.960 nan 0.000 0.194 109 G HA3 0.301 nan 3.960 nan 0.000 0.194 109 G C -1.195 173.904 174.900 0.333 0.000 1.814 109 G CA 0.241 45.485 45.100 0.240 0.000 0.745 109 G HN 0.365 8.723 8.290 0.112 0.000 0.802 110 S N -0.927 114.934 115.700 0.270 0.000 2.649 110 S HA 0.046 nan 4.470 nan 0.000 0.246 110 S C 0.068 175.013 174.600 0.576 0.000 1.057 110 S CA 0.490 58.963 58.200 0.455 0.000 1.051 110 S CB 1.565 65.039 63.200 0.457 0.000 1.018 110 S HN 0.100 8.505 8.310 0.159 0.000 0.569 111 Q N 1.148 121.154 119.800 0.343 0.000 2.352 111 Q HA 0.105 nan 4.340 nan 0.000 0.260 111 Q C -1.360 174.884 176.000 0.406 0.000 0.976 111 Q CA 0.489 56.457 55.803 0.275 0.000 0.881 111 Q CB 1.009 29.840 28.738 0.155 0.000 1.235 111 Q HN -0.480 7.933 8.270 0.239 0.000 0.419 112 F N -1.535 118.598 119.950 0.304 0.000 2.692 112 F HA 1.002 nan 4.527 nan 0.000 0.320 112 F C -2.529 173.487 175.800 0.359 0.000 1.123 112 F CA -2.584 55.618 58.000 0.336 0.000 0.961 112 F CB 3.489 42.708 39.000 0.364 0.000 1.383 112 F HN -0.133 7.939 8.300 -0.380 0.000 0.483 113 F N -6.069 114.008 119.950 0.210 0.000 2.631 113 F HA 0.812 nan 4.527 nan 0.000 0.308 113 F C -2.439 173.446 175.800 0.141 0.000 1.097 113 F CA -2.084 55.952 58.000 0.059 0.000 0.952 113 F CB 3.220 42.156 39.000 -0.106 0.000 1.307 113 F HN 0.583 8.997 8.300 0.190 0.000 0.450 114 I N 0.055 120.805 120.570 0.300 0.000 2.330 114 I HA 0.451 nan 4.170 nan 0.000 0.289 114 I C -0.486 175.731 176.117 0.167 0.000 1.001 114 I CA -1.672 59.725 61.300 0.162 0.000 1.193 114 I CB 1.119 39.261 38.000 0.237 0.000 1.345 114 I HN 0.442 8.857 8.210 0.341 0.000 0.461 115 C N 9.411 128.791 119.300 0.133 0.000 2.637 115 C HA 0.107 nan 4.460 nan 0.000 0.418 115 C C 1.193 176.245 174.990 0.103 0.000 1.319 115 C CA 0.544 59.652 59.018 0.150 0.000 1.949 115 C CB -0.709 27.126 27.740 0.158 0.000 2.639 115 C HN 0.890 9.145 8.230 0.043 0.000 0.594 116 T N -0.926 113.692 114.554 0.106 0.000 3.214 116 T HA 0.276 nan 4.350 nan 0.000 0.264 116 T C -1.090 173.681 174.700 0.118 0.000 1.012 116 T CA -0.646 61.511 62.100 0.096 0.000 0.901 116 T CB -0.367 68.550 68.868 0.082 0.000 1.070 116 T HN 0.689 8.873 8.240 0.109 0.122 0.561 117 A N 0.585 123.490 122.820 0.142 0.000 2.564 117 A HA 0.198 nan 4.320 nan 0.000 0.291 117 A C -2.629 175.030 177.584 0.125 0.000 1.102 117 A CA -0.798 51.327 52.037 0.147 0.000 0.660 117 A CB 2.147 21.273 19.000 0.211 0.000 1.283 117 A HN -0.694 7.469 8.150 0.147 0.075 0.430 118 K N -0.591 119.874 120.400 0.108 0.000 2.322 118 K HA -0.030 nan 4.320 nan 0.000 0.283 118 K C -0.581 176.018 176.600 -0.002 0.000 1.042 118 K CA 0.262 56.592 56.287 0.072 0.000 0.958 118 K CB 0.224 32.773 32.500 0.081 0.000 0.984 118 K HN 0.144 8.467 8.250 0.121 0.000 0.473 119 T N 2.766 117.209 114.554 -0.184 0.000 3.444 119 T HA 0.367 nan 4.350 nan 0.000 0.265 119 T C 0.652 174.886 174.700 -0.776 0.000 1.537 119 T CA -1.572 60.020 62.100 -0.848 0.000 1.530 119 T CB -0.747 67.689 68.868 -0.720 0.000 0.958 119 T HN 0.383 8.587 8.240 -0.060 0.000 0.684 120 E N 2.228 122.279 120.200 -0.247 0.000 2.338 120 E HA -0.239 nan 4.350 nan 0.000 0.197 120 E C 1.061 177.649 176.600 -0.020 0.000 1.007 120 E CA 2.372 58.733 56.400 -0.065 0.000 0.849 120 E CB -0.742 29.001 29.700 0.073 0.000 0.774 120 E HN 0.437 8.761 8.360 -0.061 0.000 0.506 121 W N -2.295 119.002 121.300 -0.005 0.000 2.538 121 W HA -0.175 nan 4.660 nan 0.000 0.254 121 W C 0.351 176.858 176.519 -0.019 0.000 1.249 121 W CA 0.555 57.888 57.345 -0.020 0.000 1.253 121 W CB -0.717 28.715 29.460 -0.046 0.000 1.130 121 W HN -0.460 7.914 8.180 0.363 0.023 0.618 122 L N -2.428 118.504 121.223 -0.485 0.000 2.567 122 L HA -0.030 nan 4.340 nan 0.000 0.225 122 L C -0.195 176.615 176.870 -0.100 0.000 1.119 122 L CA -0.260 54.390 54.840 -0.316 0.000 0.871 122 L CB -0.398 41.263 42.059 -0.662 0.000 1.036 122 L HN -0.327 7.370 8.230 -0.794 0.057 0.459 123 D N -0.039 120.344 120.400 -0.028 0.000 2.458 123 D HA -0.133 nan 4.640 nan 0.000 0.243 123 D C 0.768 177.052 176.300 -0.028 0.000 1.146 123 D CA 2.119 56.197 54.000 0.130 0.000 0.877 123 D CB -0.121 40.750 40.800 0.118 0.000 1.176 123 D HN -0.639 7.514 8.370 -0.076 0.171 0.461 124 G N 2.137 110.847 108.800 -0.150 0.000 2.199 124 G HA2 -0.424 nan 3.960 nan 0.000 0.254 124 G HA3 -0.424 nan 3.960 nan 0.000 0.254 124 G C -0.059 174.194 174.900 -1.079 0.000 0.982 124 G CA 1.291 45.988 45.100 -0.671 0.000 0.632 124 G HN 0.603 8.918 8.290 0.043 0.000 0.529 125 K N -1.537 118.585 120.400 -0.463 0.000 2.399 125 K HA 0.163 nan 4.320 nan 0.000 0.196 125 K C -0.586 175.862 176.600 -0.253 0.000 1.103 125 K CA 0.319 56.398 56.287 -0.347 0.000 0.986 125 K CB 1.889 34.312 32.500 -0.128 0.000 0.952 125 K HN -0.462 7.619 8.250 -0.155 0.076 0.541 126 H N -0.846 118.414 119.070 0.317 0.000 2.589 126 H HA 0.136 nan 4.556 nan 0.000 0.351 126 H C -1.539 174.137 175.328 0.580 0.000 1.074 126 H CA -0.741 55.604 56.048 0.494 0.000 1.203 126 H CB 2.626 32.713 29.762 0.543 0.000 1.558 126 H HN -0.669 7.804 8.280 0.321 0.000 0.522 127 V N 4.402 124.599 119.914 0.471 0.000 2.470 127 V HA -0.044 nan 4.120 nan 0.000 0.276 127 V C -0.766 175.474 176.094 0.245 0.000 1.040 127 V CA 0.223 62.678 62.300 0.259 0.000 1.008 127 V CB 0.249 32.086 31.823 0.024 0.000 0.990 127 V HN 0.488 8.901 8.190 0.372 0.000 0.477 128 V N 6.493 126.467 119.914 0.100 0.000 2.498 128 V HA 0.386 nan 4.120 nan 0.000 0.279 128 V C -0.130 176.036 176.094 0.120 0.000 1.048 128 V CA 0.259 62.524 62.300 -0.059 0.000 0.967 128 V CB -0.061 31.618 31.823 -0.241 0.000 0.988 128 V HN 0.423 8.677 8.190 0.106 0.000 0.473 129 F N 0.928 120.807 119.950 -0.119 0.000 2.974 129 F HA 0.511 nan 4.527 nan 0.000 0.357 129 F C -1.808 173.782 175.800 -0.349 0.000 1.114 129 F CA -1.491 56.450 58.000 -0.099 0.000 1.099 129 F CB 2.318 41.246 39.000 -0.120 0.000 1.205 129 F HN 0.538 8.485 8.300 -0.588 0.000 0.535 130 G N -1.757 106.435 108.800 -1.014 0.000 2.550 130 G HA2 0.306 nan 3.960 nan 0.000 0.293 130 G HA3 0.306 nan 3.960 nan 0.000 0.293 130 G C -3.168 171.162 174.900 -0.949 0.000 1.402 130 G CA 0.588 44.893 45.100 -1.326 0.000 0.784 130 G HN -0.807 6.993 8.290 -0.817 0.000 0.482 131 K N -1.960 118.000 120.400 -0.734 0.000 2.527 131 K HA 0.628 nan 4.320 nan 0.000 0.260 131 K C -1.345 175.196 176.600 -0.098 0.000 0.937 131 K CA -1.484 54.642 56.287 -0.269 0.000 0.826 131 K CB 4.956 37.443 32.500 -0.023 0.000 1.359 131 K HN 0.353 8.123 8.250 -0.800 0.000 0.434 132 V N 4.831 124.751 119.914 0.009 0.000 2.540 132 V HA -0.161 nan 4.120 nan 0.000 0.297 132 V C -0.544 175.512 176.094 -0.063 0.000 1.024 132 V CA 1.684 63.971 62.300 -0.021 0.000 1.105 132 V CB -0.800 31.010 31.823 -0.022 0.000 0.938 132 V HN 0.429 8.507 8.190 0.002 0.114 0.482 133 K N 7.608 127.942 120.400 -0.110 0.000 2.161 133 K HA 0.072 nan 4.320 nan 0.000 0.205 133 K C 0.381 176.936 176.600 -0.075 0.000 1.035 133 K CA 0.995 57.240 56.287 -0.070 0.000 0.970 133 K CB 1.348 33.808 32.500 -0.067 0.000 0.866 133 K HN 0.854 8.884 8.250 -0.189 0.107 0.461 134 E N -2.967 117.165 120.200 -0.115 0.000 2.314 134 E HA 0.258 nan 4.350 nan 0.000 0.272 134 E C -1.024 175.498 176.600 -0.129 0.000 0.884 134 E CA -0.523 55.821 56.400 -0.094 0.000 0.753 134 E CB 3.354 33.011 29.700 -0.073 0.000 1.213 134 E HN -0.620 7.640 8.360 -0.168 0.000 0.432 135 G N 1.767 110.513 108.800 -0.090 0.000 2.159 135 G HA2 -0.304 nan 3.960 nan 0.000 0.170 135 G HA3 -0.304 nan 3.960 nan 0.000 0.170 135 G C 0.459 175.321 174.900 -0.063 0.000 1.007 135 G CA 0.420 45.468 45.100 -0.086 0.000 0.672 135 G HN 0.603 8.854 8.290 -0.064 0.000 0.507 136 M N 1.034 120.606 119.600 -0.046 0.000 2.149 136 M HA -0.358 nan 4.480 nan 0.000 0.261 136 M C 0.204 176.501 176.300 -0.006 0.000 1.064 136 M CA 2.618 57.906 55.300 -0.020 0.000 1.102 136 M CB -0.767 31.827 32.600 -0.010 0.000 1.369 136 M HN -0.011 8.250 8.290 -0.049 0.000 0.408 137 N N -1.192 117.504 118.700 -0.006 0.000 2.272 137 N HA -0.327 nan 4.740 nan 0.000 0.185 137 N C 1.712 177.229 175.510 0.011 0.000 1.014 137 N CA 2.787 55.838 53.050 0.003 0.000 0.870 137 N CB -1.028 37.460 38.487 0.001 0.000 0.975 137 N HN -0.105 8.268 8.380 -0.012 0.000 0.433 138 I N -0.966 119.609 120.570 0.008 0.000 2.406 138 I HA -0.185 nan 4.170 nan 0.000 0.249 138 I C 1.593 177.723 176.117 0.022 0.000 1.122 138 I CA 2.152 63.466 61.300 0.024 0.000 1.431 138 I CB -1.205 36.807 38.000 0.020 0.000 1.087 138 I HN 0.081 8.134 8.210 -0.005 0.154 0.424 139 V N 1.208 121.128 119.914 0.010 0.000 2.358 139 V HA -0.475 nan 4.120 nan 0.000 0.246 139 V C 2.065 178.167 176.094 0.012 0.000 1.047 139 V CA 4.628 66.931 62.300 0.005 0.000 1.035 139 V CB -0.786 31.053 31.823 0.026 0.000 0.658 139 V HN -0.307 7.789 8.190 0.003 0.095 0.452 140 E N -1.165 119.044 120.200 0.015 0.000 2.160 140 E HA -0.421 nan 4.350 nan 0.000 0.195 140 E C 2.376 178.980 176.600 0.007 0.000 0.991 140 E CA 2.808 59.214 56.400 0.011 0.000 0.810 140 E CB -0.373 29.332 29.700 0.008 0.000 0.742 140 E HN 0.187 8.555 8.360 0.014 0.000 0.466 141 A N -1.282 121.556 122.820 0.030 0.000 1.898 141 A HA -0.235 nan 4.320 nan 0.000 0.216 141 A C 2.386 180.047 177.584 0.129 0.000 1.181 141 A CA 2.671 54.744 52.037 0.060 0.000 0.620 141 A CB -0.702 18.363 19.000 0.109 0.000 0.819 141 A HN -0.391 7.671 8.150 0.032 0.107 0.442 142 M N -1.241 118.447 119.600 0.146 0.000 2.108 142 M HA -0.468 nan 4.480 nan 0.000 0.261 142 M C 2.485 178.883 176.300 0.164 0.000 1.066 142 M CA 3.967 59.389 55.300 0.203 0.000 1.107 142 M CB -0.279 32.313 32.600 -0.014 0.000 1.356 142 M HN -0.063 8.203 8.290 0.082 0.073 0.406 143 E N -1.217 119.011 120.200 0.046 0.000 2.136 143 E HA -0.413 nan 4.350 nan 0.000 0.202 143 E C 2.478 179.061 176.600 -0.028 0.000 1.019 143 E CA 3.591 60.000 56.400 0.016 0.000 0.819 143 E CB -0.755 28.946 29.700 0.002 0.000 0.739 143 E HN -0.012 8.366 8.360 0.029 0.000 0.458 144 R N -3.289 117.122 120.500 -0.149 0.000 2.293 144 R HA -0.233 nan 4.340 nan 0.000 0.219 144 R C 1.931 177.960 176.300 -0.451 0.000 1.091 144 R CA 2.049 57.943 56.100 -0.344 0.000 1.004 144 R CB -0.037 29.946 30.300 -0.528 0.000 0.865 144 R HN -0.677 7.491 8.270 -0.126 0.027 0.469 145 F N -3.575 116.380 119.950 0.008 0.000 2.641 145 F HA 0.113 nan 4.527 nan 0.000 0.302 145 F C -0.849 174.964 175.800 0.021 0.000 1.098 145 F CA -0.131 57.879 58.000 0.016 0.000 1.318 145 F CB 0.168 39.178 39.000 0.017 0.000 1.035 145 F HN -0.327 7.849 8.300 0.073 0.168 0.551 146 G N -1.150 107.723 108.800 0.122 0.000 2.753 146 G HA2 0.663 nan 3.960 nan 0.000 0.285 146 G HA3 0.663 nan 3.960 nan 0.000 0.285 146 G C -1.620 173.317 174.900 0.062 0.000 1.344 146 G CA -1.564 43.593 45.100 0.095 0.000 1.050 146 G HN -0.329 7.926 8.290 0.058 0.070 0.532 147 S N -3.000 112.736 115.700 0.060 0.000 2.656 147 S HA 0.264 nan 4.470 nan 0.000 0.273 147 S C 0.523 175.154 174.600 0.052 0.000 1.168 147 S CA -1.116 57.113 58.200 0.048 0.000 0.817 147 S CB 2.362 65.590 63.200 0.046 0.000 1.146 147 S HN 0.102 8.451 8.310 0.065 0.000 0.475 148 R N 1.387 121.912 120.500 0.041 0.000 2.159 148 R HA -0.226 nan 4.340 nan 0.000 0.237 148 R C -0.517 175.811 176.300 0.047 0.000 1.131 148 R CA 2.760 58.884 56.100 0.041 0.000 0.982 148 R CB -0.528 29.783 30.300 0.019 0.000 0.868 148 R HN 0.793 9.082 8.270 0.032 0.000 0.453 149 N N -6.073 112.653 118.700 0.044 0.000 2.280 149 N HA -0.000 nan 4.740 nan 0.000 0.192 149 N C 0.215 175.759 175.510 0.057 0.000 1.109 149 N CA -0.340 52.737 53.050 0.045 0.000 0.855 149 N CB -0.134 38.374 38.487 0.036 0.000 0.974 149 N HN -0.443 7.920 8.380 0.041 0.041 0.482 150 G N -0.317 108.520 108.800 0.062 0.000 2.213 150 G HA2 -0.401 nan 3.960 nan 0.000 0.236 150 G HA3 -0.401 nan 3.960 nan 0.000 0.236 150 G C -0.835 174.101 174.900 0.060 0.000 0.991 150 G CA -0.056 45.078 45.100 0.057 0.000 0.629 150 G HN 0.308 8.443 8.290 0.063 0.193 0.517 151 K N 3.055 123.493 120.400 0.064 0.000 2.412 151 K HA -0.008 nan 4.320 nan 0.000 0.281 151 K C -0.903 175.747 176.600 0.084 0.000 1.027 151 K CA 0.577 56.907 56.287 0.072 0.000 0.989 151 K CB 0.807 33.344 32.500 0.062 0.000 0.935 151 K HN -0.656 7.794 8.250 0.059 -0.165 0.475 152 T N -0.066 114.547 114.554 0.097 0.000 2.922 152 T HA 0.398 nan 4.350 nan 0.000 0.285 152 T C 0.488 175.259 174.700 0.118 0.000 1.005 152 T CA -1.831 60.342 62.100 0.122 0.000 1.061 152 T CB 1.154 70.098 68.868 0.126 0.000 1.007 152 T HN 0.017 8.315 8.240 0.096 0.000 0.502 153 S N 0.087 115.882 115.700 0.158 0.000 2.458 153 S HA -0.057 nan 4.470 nan 0.000 0.223 153 S C 0.049 174.717 174.600 0.113 0.000 1.019 153 S CA 1.341 59.625 58.200 0.141 0.000 0.937 153 S CB 0.762 64.069 63.200 0.178 0.000 0.788 153 S HN 0.598 9.040 8.310 0.221 0.000 0.511 154 K N 0.385 120.837 120.400 0.086 0.000 2.395 154 K HA 0.393 nan 4.320 nan 0.000 0.247 154 K C -2.439 174.127 176.600 -0.058 0.000 0.973 154 K CA -2.326 53.942 56.287 -0.032 0.000 0.828 154 K CB 2.673 35.061 32.500 -0.186 0.000 1.272 154 K HN -0.708 7.616 8.250 0.123 0.000 0.439 155 K N 3.554 123.923 120.400 -0.052 0.000 2.336 155 K HA -0.040 nan 4.320 nan 0.000 0.290 155 K C -0.758 175.820 176.600 -0.036 0.000 1.067 155 K CA 0.087 56.366 56.287 -0.013 0.000 0.962 155 K CB 0.268 32.766 32.500 -0.004 0.000 1.008 155 K HN 0.230 8.797 8.250 -0.058 -0.352 0.467 156 I N 8.118 128.699 120.570 0.019 0.000 2.301 156 I HA 0.298 nan 4.170 nan 0.000 0.292 156 I C -0.967 175.261 176.117 0.186 0.000 1.046 156 I CA -1.454 59.874 61.300 0.047 0.000 1.282 156 I CB -1.123 36.924 38.000 0.078 0.000 1.409 156 I HN 0.142 8.392 8.210 0.065 0.000 0.484 157 T N 9.592 124.229 114.554 0.138 0.000 2.888 157 T HA 0.667 nan 4.350 nan 0.000 0.284 157 T C -1.087 173.716 174.700 0.172 0.000 1.017 157 T CA -0.942 61.245 62.100 0.147 0.000 1.022 157 T CB 2.729 71.641 68.868 0.073 0.000 1.013 157 T HN 1.001 9.284 8.240 0.071 0.000 0.465 158 I N 4.472 125.113 120.570 0.119 0.000 2.294 158 I HA 0.194 nan 4.170 nan 0.000 0.295 158 I C -0.870 175.265 176.117 0.029 0.000 1.098 158 I CA -0.379 60.946 61.300 0.040 0.000 1.277 158 I CB -0.480 37.378 38.000 -0.237 0.000 1.434 158 I HN 0.612 8.869 8.210 0.077 0.000 0.498 159 A N 9.629 132.493 122.820 0.073 0.000 1.840 159 A HA -0.107 nan 4.320 nan 0.000 0.214 159 A C -0.409 177.216 177.584 0.068 0.000 1.198 159 A CA 2.198 54.275 52.037 0.067 0.000 0.608 159 A CB 0.275 19.324 19.000 0.082 0.000 0.839 159 A HN 0.892 9.106 8.150 0.107 0.000 0.443 160 D N -4.587 115.883 120.400 0.117 0.000 2.531 160 D HA 0.326 nan 4.640 nan 0.000 0.244 160 D C -2.275 174.089 176.300 0.106 0.000 1.090 160 D CA -0.815 53.266 54.000 0.135 0.000 0.989 160 D CB 3.474 44.422 40.800 0.246 0.000 1.433 160 D HN -0.512 7.952 8.370 0.156 0.000 0.492 161 C N -4.761 114.503 119.300 -0.061 0.000 3.302 161 C HA 0.899 nan 4.460 nan 0.000 0.347 161 C C -1.949 172.683 174.990 -0.596 0.000 1.218 161 C CA -2.893 55.870 59.018 -0.425 0.000 1.234 161 C CB 3.898 31.593 27.740 -0.075 0.000 1.551 161 C HN 0.259 8.486 8.230 -0.004 0.000 0.501 162 G N -0.933 107.273 108.800 -0.990 0.000 2.348 162 G HA2 0.169 nan 3.960 nan 0.000 0.296 162 G HA3 0.169 nan 3.960 nan 0.000 0.296 162 G C -3.670 171.062 174.900 -0.281 0.000 1.258 162 G CA 0.673 45.519 45.100 -0.423 0.000 0.868 162 G HN -0.163 7.338 8.290 -1.315 0.000 0.488 163 Q N -1.173 118.651 119.800 0.041 0.000 2.297 163 Q HA 0.873 nan 4.340 nan 0.000 0.268 163 Q C -0.882 175.256 176.000 0.230 0.000 1.045 163 Q CA -0.971 54.898 55.803 0.110 0.000 0.861 163 Q CB 2.109 30.878 28.738 0.051 0.000 1.344 163 Q HN 0.150 8.485 8.270 0.109 0.000 0.452 164 L N 1.960 123.296 121.223 0.187 0.000 2.641 164 L HA 0.382 nan 4.340 nan 0.000 0.207 164 L C -0.151 176.767 176.870 0.081 0.000 1.049 164 L CA 0.489 55.416 54.840 0.146 0.000 0.866 164 L CB 2.486 44.631 42.059 0.143 0.000 1.264 164 L HN 0.571 8.888 8.230 0.145 0.000 0.483 165 E N 0.000 120.244 120.200 0.074 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.431 56.400 0.051 0.000 0.976 165 E CB 0.000 29.727 29.700 0.045 0.000 0.812 165 E HN 0.000 8.413 8.360 0.089 0.000 0.440