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 1twl_1_A DATA FIRST_RESID 2 DATA SEQUENCE NPFHDLEPGP DVPEVVYAII EIPKGSRNKY ELDKKTGLLK LDRVLYSPFF DATA SEQUENCE YPVDYGIIPR TWYEXDDPFD IMVIMREPVY PLTIIEARPI GLFKMIDSGD DATA SEQUENCE KDYKVLAVPV EDPYFKDWKD IDDVPKAFLD EIAHFFKRYK ELQGKEIIVE DATA SEQUENCE GWEGAEAAKR EILRAIEMYK EKF 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.566 175.510 0.093 0.000 1.280 2 N CA 0.000 53.136 53.050 0.144 0.000 0.885 2 N CB 0.000 38.640 38.487 0.255 0.000 1.341 3 P HA -0.124 nan 4.420 nan 0.000 0.217 3 P C 1.340 178.649 177.300 0.014 0.000 1.148 3 P CA 0.986 64.094 63.100 0.014 0.000 0.828 3 P CB -0.008 31.696 31.700 0.006 0.000 0.783 4 F N 1.154 121.034 119.950 -0.117 0.000 2.046 4 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 4 F C 2.459 178.082 175.800 -0.294 0.000 1.123 4 F CA 1.807 59.670 58.000 -0.228 0.000 1.199 4 F CB -1.022 37.796 39.000 -0.304 0.000 0.972 4 F HN -0.013 nan 8.300 nan 0.000 0.474 5 H N -0.716 118.234 119.070 -0.199 0.000 2.470 5 H HA -0.017 4.539 4.556 -0.000 0.000 0.289 5 H C 1.524 176.742 175.328 -0.182 0.000 1.033 5 H CA 1.413 57.297 56.048 -0.274 0.000 1.331 5 H CB -0.283 29.440 29.762 -0.065 0.000 1.414 5 H HN 0.331 nan 8.280 nan 0.000 0.545 6 D N 0.215 120.607 120.400 -0.012 0.000 2.305 6 D HA 0.076 4.715 4.640 -0.000 0.000 0.206 6 D C 0.741 177.010 176.300 -0.052 0.000 0.974 6 D CA 0.193 54.186 54.000 -0.012 0.000 0.871 6 D CB 0.615 41.419 40.800 0.006 0.000 0.947 6 D HN 0.183 nan 8.370 nan 0.000 0.516 7 L N 0.953 122.120 121.223 -0.094 0.000 2.360 7 L HA 0.445 4.785 4.340 -0.000 0.000 0.271 7 L C 0.978 177.811 176.870 -0.062 0.000 1.057 7 L CA -0.775 54.016 54.840 -0.081 0.000 0.803 7 L CB 0.853 42.840 42.059 -0.120 0.000 1.207 7 L HN -0.090 nan 8.230 nan 0.000 0.445 8 E N 2.174 122.396 120.200 0.037 0.000 2.374 8 E HA 0.184 4.534 4.350 -0.000 0.000 0.260 8 E C -2.116 174.544 176.600 0.100 0.000 1.101 8 E CA -1.605 54.822 56.400 0.046 0.000 0.907 8 E CB -0.297 nan 29.700 nan 0.000 1.014 8 E HN 0.525 nan 8.360 nan 0.000 0.427 9 P HA 0.041 nan 4.420 nan 0.000 0.218 9 P C 0.457 177.752 177.300 -0.008 0.000 1.146 9 P CA 1.833 64.938 63.100 0.009 0.000 0.813 9 P CB 0.300 31.990 31.700 -0.017 0.000 0.778 10 G N -2.513 106.206 108.800 -0.135 0.000 2.466 10 G HA2 0.317 4.276 3.960 -0.000 0.000 0.291 10 G HA3 0.317 4.276 3.960 -0.000 0.000 0.291 10 G C -2.763 171.844 174.900 -0.487 0.000 1.460 10 G CA -0.674 44.091 45.100 -0.558 0.000 0.791 10 G HN -0.328 nan 8.290 nan 0.000 0.505 11 P HA 0.183 nan 4.420 nan 0.000 0.235 11 P C -0.014 177.202 177.300 -0.140 0.000 1.177 11 P CA 1.086 64.032 63.100 -0.257 0.000 0.785 11 P CB 0.681 32.252 31.700 -0.214 0.000 0.885 12 D N -0.227 120.082 120.400 -0.151 0.000 3.407 12 D HA 0.060 4.699 4.640 -0.000 0.000 0.291 12 D C -0.503 175.758 176.300 -0.065 0.000 1.309 12 D CA -0.428 53.525 54.000 -0.078 0.000 0.747 12 D CB -0.037 40.730 40.800 -0.056 0.000 1.343 12 D HN -0.179 nan 8.370 nan 0.000 0.631 13 V N 0.430 120.305 119.914 -0.064 0.000 2.872 13 V HA 0.485 4.605 4.120 -0.000 0.000 0.307 13 V C -1.525 174.567 176.094 -0.003 0.000 1.072 13 V CA -0.618 61.662 62.300 -0.034 0.000 1.148 13 V CB 1.048 32.859 31.823 -0.019 0.000 0.954 13 V HN 0.218 nan 8.190 nan 0.000 0.490 14 P HA 0.226 nan 4.420 nan 0.000 0.268 14 P C 0.755 178.062 177.300 0.013 0.000 1.329 14 P CA 0.060 63.174 63.100 0.023 0.000 0.899 14 P CB 0.642 32.374 31.700 0.053 0.000 1.378 15 E N 0.290 120.491 120.200 0.002 0.000 2.047 15 E HA -0.000 4.350 4.350 -0.000 0.000 0.191 15 E C 0.642 177.233 176.600 -0.015 0.000 0.987 15 E CA 0.982 57.383 56.400 0.002 0.000 0.799 15 E CB -0.204 29.497 29.700 0.002 0.000 0.752 15 E HN 0.153 nan 8.360 nan 0.000 0.449 16 V N 2.338 122.222 119.914 -0.050 0.000 2.483 16 V HA 0.257 4.377 4.120 -0.000 0.000 0.297 16 V C 0.101 176.102 176.094 -0.155 0.000 1.027 16 V CA -0.848 61.399 62.300 -0.087 0.000 0.855 16 V CB 1.761 33.525 31.823 -0.099 0.000 0.995 16 V HN 0.004 nan 8.190 nan 0.000 0.424 17 V N 1.961 121.792 119.914 -0.139 0.000 3.093 17 V HA 0.651 4.770 4.120 -0.000 0.000 0.320 17 V C -0.814 175.168 176.094 -0.187 0.000 1.093 17 V CA -1.037 61.160 62.300 -0.172 0.000 1.016 17 V CB 1.598 33.386 31.823 -0.059 0.000 1.096 17 V HN 0.651 nan 8.190 nan 0.000 0.452 18 Y N 0.811 121.101 120.300 -0.016 0.000 2.304 18 Y HA 0.688 5.238 4.550 -0.000 0.000 0.328 18 Y C 0.685 176.569 175.900 -0.028 0.000 1.123 18 Y CA -0.141 57.947 58.100 -0.021 0.000 1.218 18 Y CB 1.587 40.033 38.460 -0.023 0.000 1.207 18 Y HN 0.983 nan 8.280 nan 0.000 0.495 19 A N 4.728 127.637 122.820 0.149 0.000 2.318 19 A HA 0.650 4.970 4.320 -0.000 0.000 0.317 19 A C -0.858 176.750 177.584 0.040 0.000 1.159 19 A CA -0.731 51.337 52.037 0.052 0.000 0.799 19 A CB 0.269 19.272 19.000 0.005 0.000 1.194 19 A HN 0.800 nan 8.150 nan 0.000 0.479 20 I N 4.210 124.792 120.570 0.021 0.000 2.297 20 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 20 I C -0.394 175.720 176.117 -0.005 0.000 1.033 20 I CA -0.457 60.848 61.300 0.008 0.000 1.253 20 I CB 0.683 38.696 38.000 0.021 0.000 1.396 20 I HN 0.413 nan 8.210 nan 0.000 0.476 21 I N 6.701 127.271 120.570 0.000 0.000 2.496 21 I HA 0.096 4.266 4.170 -0.000 0.000 0.285 21 I C 1.141 177.266 176.117 0.014 0.000 1.080 21 I CA 0.460 61.763 61.300 0.006 0.000 1.404 21 I CB 0.819 38.826 38.000 0.013 0.000 1.403 21 I HN 0.713 nan 8.210 nan 0.000 0.539 22 E N 5.227 125.449 120.200 0.038 0.000 2.206 22 E HA 0.280 4.630 4.350 -0.000 0.000 0.195 22 E C -0.134 176.534 176.600 0.113 0.000 0.935 22 E CA 0.515 56.957 56.400 0.071 0.000 0.875 22 E CB 0.634 30.402 29.700 0.113 0.000 0.841 22 E HN 0.475 nan 8.360 nan 0.000 0.477 23 I N 2.509 123.154 120.570 0.124 0.000 2.439 23 I HA 0.293 4.463 4.170 -0.000 0.000 0.283 23 I C -2.631 173.531 176.117 0.074 0.000 1.023 23 I CA -2.637 58.728 61.300 0.110 0.000 1.100 23 I CB 1.838 39.723 38.000 -0.191 0.000 1.238 23 I HN -0.251 nan 8.210 nan 0.000 0.445 24 P HA 0.026 nan 4.420 nan 0.000 0.271 24 P C -0.491 176.850 177.300 0.068 0.000 1.216 24 P CA -0.469 62.646 63.100 0.025 0.000 0.776 24 P CB 0.567 32.238 31.700 -0.049 0.000 0.881 25 K N 2.289 122.728 120.400 0.065 0.000 2.530 25 K HA 0.110 4.430 4.320 -0.000 0.000 0.280 25 K C 1.036 177.675 176.600 0.064 0.000 1.004 25 K CA 1.182 57.531 56.287 0.103 0.000 1.071 25 K CB -0.832 31.717 32.500 0.081 0.000 0.876 25 K HN 0.792 nan 8.250 nan 0.000 0.487 26 G N 2.225 111.109 108.800 0.140 0.000 2.176 26 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 26 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 26 G C -0.347 174.597 174.900 0.074 0.000 0.986 26 G CA 0.134 45.189 45.100 -0.075 0.000 0.643 26 G HN 0.619 nan 8.290 nan 0.000 0.522 27 S N -0.030 115.793 115.700 0.205 0.000 2.537 27 S HA 0.531 5.000 4.470 -0.000 0.000 0.275 27 S C 1.145 175.940 174.600 0.326 0.000 1.272 27 S CA -0.241 58.090 58.200 0.218 0.000 1.050 27 S CB 2.050 65.374 63.200 0.208 0.000 0.961 27 S HN 0.433 nan 8.310 nan 0.000 0.496 28 R N 1.761 122.405 120.500 0.240 0.000 2.210 28 R HA 0.077 4.417 4.340 -0.000 0.000 0.203 28 R C -0.489 175.887 176.300 0.126 0.000 1.010 28 R CA 0.266 56.507 56.100 0.236 0.000 1.008 28 R CB 0.060 30.461 30.300 0.168 0.000 0.923 28 R HN 0.497 nan 8.270 nan 0.000 0.469 29 N N 2.347 121.030 118.700 -0.028 0.000 2.442 29 N HA -0.032 4.708 4.740 -0.000 0.000 0.265 29 N C -0.884 174.354 175.510 -0.453 0.000 1.138 29 N CA 0.369 53.234 53.050 -0.308 0.000 0.956 29 N CB 1.355 39.490 38.487 -0.587 0.000 1.067 29 N HN 0.071 nan 8.380 nan 0.000 0.474 30 K N 3.814 124.060 120.400 -0.257 0.000 2.250 30 K HA 0.147 4.466 4.320 -0.000 0.000 0.280 30 K C -0.868 175.603 176.600 -0.214 0.000 1.098 30 K CA -0.336 55.860 56.287 -0.151 0.000 0.916 30 K CB 0.047 32.616 32.500 0.115 0.000 1.209 30 K HN 0.388 nan 8.250 nan 0.000 0.461 31 Y N 1.621 121.924 120.300 0.005 0.000 2.320 31 Y HA 0.404 4.954 4.550 -0.000 0.000 0.324 31 Y C 0.882 176.812 175.900 0.050 0.000 1.190 31 Y CA -0.333 57.785 58.100 0.029 0.000 1.215 31 Y CB 1.265 39.735 38.460 0.017 0.000 1.221 31 Y HN 0.595 nan 8.280 nan 0.000 0.486 32 E N 2.037 122.365 120.200 0.213 0.000 2.317 32 E HA 0.576 4.925 4.350 -0.000 0.000 0.270 32 E C -1.798 174.864 176.600 0.103 0.000 0.885 32 E CA -1.183 55.302 56.400 0.142 0.000 0.760 32 E CB 1.976 31.746 29.700 0.115 0.000 1.227 32 E HN 0.660 nan 8.360 nan 0.000 0.434 33 L N 2.131 123.389 121.223 0.058 0.000 2.360 33 L HA 0.251 4.590 4.340 -0.000 0.000 0.276 33 L C 0.062 176.950 176.870 0.030 0.000 1.121 33 L CA -0.174 54.688 54.840 0.035 0.000 0.845 33 L CB 1.184 43.248 42.059 0.009 0.000 1.143 33 L HN 0.695 nan 8.230 nan 0.000 0.452 34 D N 4.337 124.769 120.400 0.054 0.000 2.317 34 D HA 0.128 4.767 4.640 -0.000 0.000 0.252 34 D C 0.851 177.200 176.300 0.081 0.000 1.174 34 D CA 0.508 54.548 54.000 0.067 0.000 0.866 34 D CB 1.669 42.516 40.800 0.078 0.000 1.127 34 D HN 0.745 nan 8.370 nan 0.000 0.467 35 K N 3.838 124.288 120.400 0.085 0.000 2.057 35 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 35 K C 2.253 179.017 176.600 0.274 0.000 1.049 35 K CA 2.176 58.551 56.287 0.146 0.000 0.931 35 K CB -1.085 31.511 32.500 0.161 0.000 0.714 35 K HN 0.594 nan 8.250 nan 0.000 0.440 36 K N 0.845 121.378 120.400 0.222 0.000 1.985 36 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 36 K C 2.563 179.256 176.600 0.154 0.000 1.047 36 K CA 2.495 58.898 56.287 0.194 0.000 0.932 36 K CB -1.516 31.071 32.500 0.145 0.000 0.716 36 K HN 0.808 nan 8.250 nan 0.000 0.439 37 T N -4.289 110.338 114.554 0.121 0.000 3.054 37 T HA 0.328 4.678 4.350 -0.000 0.000 0.259 37 T C 1.830 176.585 174.700 0.092 0.000 1.092 37 T CA 1.148 63.304 62.100 0.094 0.000 1.121 37 T CB -0.009 68.904 68.868 0.074 0.000 0.912 37 T HN 1.527 nan 8.240 nan 0.000 0.489 38 G N 1.309 110.172 108.800 0.105 0.000 2.155 38 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.257 38 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.257 38 G C -0.084 174.852 174.900 0.061 0.000 0.983 38 G CA 0.503 45.658 45.100 0.091 0.000 0.676 38 G HN 0.648 nan 8.290 nan 0.000 0.528 39 L N -0.789 120.469 121.223 0.058 0.000 2.352 39 L HA 0.729 5.068 4.340 -0.000 0.000 0.269 39 L C 0.695 177.593 176.870 0.046 0.000 1.034 39 L CA -1.399 53.467 54.840 0.044 0.000 0.806 39 L CB 1.275 43.360 42.059 0.043 0.000 1.244 39 L HN 0.082 nan 8.230 nan 0.000 0.447 40 L N 2.357 123.599 121.223 0.033 0.000 2.360 40 L HA 0.257 4.597 4.340 -0.000 0.000 0.276 40 L C -0.136 176.783 176.870 0.082 0.000 1.121 40 L CA 0.534 55.399 54.840 0.042 0.000 0.845 40 L CB 0.402 42.447 42.059 -0.024 0.000 1.143 40 L HN 0.479 nan 8.230 nan 0.000 0.452 41 K N 4.048 124.522 120.400 0.124 0.000 2.259 41 K HA 0.503 4.823 4.320 -0.000 0.000 0.249 41 K C -1.279 175.445 176.600 0.208 0.000 0.942 41 K CA -0.921 55.449 56.287 0.139 0.000 0.816 41 K CB 1.561 34.122 32.500 0.102 0.000 1.155 41 K HN 0.541 nan 8.250 nan 0.000 0.428 42 L N 3.992 125.326 121.223 0.185 0.000 2.342 42 L HA 0.175 4.515 4.340 -0.000 0.000 0.285 42 L C 0.450 177.363 176.870 0.072 0.000 1.095 42 L CA 0.404 55.322 54.840 0.130 0.000 0.843 42 L CB 0.773 42.886 42.059 0.090 0.000 1.201 42 L HN 0.891 nan 8.230 nan 0.000 0.445 43 D N 3.787 124.223 120.400 0.060 0.000 2.085 43 D HA -0.043 4.596 4.640 -0.000 0.000 0.199 43 D C 0.489 176.812 176.300 0.039 0.000 0.981 43 D CA 1.430 55.465 54.000 0.059 0.000 0.834 43 D CB 0.352 41.199 40.800 0.078 0.000 0.992 43 D HN 0.668 nan 8.370 nan 0.000 0.457 44 R N -1.793 118.718 120.500 0.017 0.000 2.712 44 R HA 0.462 4.802 4.340 -0.000 0.000 0.272 44 R C -1.856 174.438 176.300 -0.009 0.000 1.032 44 R CA -0.913 55.201 56.100 0.024 0.000 0.874 44 R CB 0.945 31.286 30.300 0.069 0.000 1.256 44 R HN -0.145 nan 8.270 nan 0.000 0.468 45 V N 2.885 122.796 119.914 -0.005 0.000 2.432 45 V HA 0.271 4.391 4.120 -0.000 0.000 0.275 45 V C 0.721 176.840 176.094 0.041 0.000 1.043 45 V CA -0.777 61.513 62.300 -0.017 0.000 0.925 45 V CB 1.173 32.963 31.823 -0.056 0.000 0.985 45 V HN 0.507 nan 8.190 nan 0.000 0.466 46 L N 4.574 125.835 121.223 0.065 0.000 2.514 46 L HA 0.051 4.390 4.340 -0.000 0.000 0.280 46 L C 0.925 177.823 176.870 0.046 0.000 1.223 46 L CA 0.035 54.916 54.840 0.069 0.000 0.864 46 L CB 0.040 42.138 42.059 0.065 0.000 1.118 46 L HN 0.648 nan 8.230 nan 0.000 0.494 47 Y N 0.377 120.547 120.300 -0.218 0.000 2.571 47 Y HA -0.034 4.516 4.550 -0.000 0.000 0.294 47 Y C 1.149 176.879 175.900 -0.284 0.000 1.141 47 Y CA -0.028 57.944 58.100 -0.213 0.000 1.308 47 Y CB 0.093 38.432 38.460 -0.201 0.000 1.002 47 Y HN 0.480 nan 8.280 nan 0.000 0.551 48 S N 0.616 116.128 115.700 -0.313 0.000 2.600 48 S HA 0.346 4.816 4.470 -0.000 0.000 0.300 48 S C -2.622 171.671 174.600 -0.511 0.000 1.087 48 S CA -1.388 56.455 58.200 -0.596 0.000 0.965 48 S CB 1.967 64.341 63.200 -1.376 0.000 1.089 48 S HN -0.114 nan 8.310 nan 0.000 0.496 49 P HA 0.288 nan 4.420 nan 0.000 0.230 49 P C -1.264 176.251 177.300 0.359 0.000 1.791 49 P CA 0.026 63.150 63.100 0.039 0.000 1.020 49 P CB -0.701 31.053 31.700 0.090 0.000 1.977 50 F N 1.967 121.974 119.950 0.095 0.000 2.556 50 F HA 0.580 5.106 4.527 -0.000 0.000 0.327 50 F C 0.542 176.456 175.800 0.190 0.000 1.059 50 F CA -2.216 55.825 58.000 0.067 0.000 0.953 50 F CB 0.770 39.792 39.000 0.037 0.000 1.227 50 F HN -0.018 nan 8.300 nan 0.000 0.478 51 F N -0.997 119.128 119.950 0.291 0.000 2.563 51 F HA 0.659 5.186 4.527 -0.000 0.000 0.316 51 F C -1.294 174.379 175.800 -0.211 0.000 1.076 51 F CA -1.892 56.185 58.000 0.129 0.000 0.921 51 F CB 0.437 39.483 39.000 0.075 0.000 1.209 51 F HN 0.256 nan 8.300 nan 0.000 0.462 52 Y N 3.215 123.444 120.300 -0.118 0.000 2.721 52 Y HA 0.147 4.696 4.550 -0.000 0.000 0.329 52 Y C -1.411 174.274 175.900 -0.358 0.000 1.211 52 Y CA -1.038 56.709 58.100 -0.589 0.000 1.512 52 Y CB 0.343 38.657 38.460 -0.244 0.000 1.249 52 Y HN 0.437 nan 8.280 nan 0.000 0.549 53 P HA -0.018 nan 4.420 nan 0.000 0.245 53 P C -0.480 176.847 177.300 0.044 0.000 1.206 53 P CA 0.791 63.752 63.100 -0.233 0.000 0.781 53 P CB 0.279 31.653 31.700 -0.542 0.000 0.994 54 V N -4.292 115.650 119.914 0.047 0.000 3.159 54 V HA 0.551 4.670 4.120 -0.000 0.000 0.308 54 V C -1.049 175.147 176.094 0.171 0.000 1.190 54 V CA -1.346 61.048 62.300 0.157 0.000 1.037 54 V CB 1.516 33.449 31.823 0.183 0.000 1.060 54 V HN -0.374 nan 8.190 nan 0.000 0.437 55 D N 1.948 122.427 120.400 0.131 0.000 2.401 55 D HA 0.350 4.990 4.640 -0.000 0.000 0.254 55 D C -1.022 175.385 176.300 0.178 0.000 1.192 55 D CA 0.862 54.931 54.000 0.115 0.000 0.885 55 D CB 0.414 41.240 40.800 0.044 0.000 1.147 55 D HN 0.714 nan 8.370 nan 0.000 0.478 56 Y N 1.685 122.004 120.300 0.031 0.000 2.364 56 Y HA 0.610 5.159 4.550 -0.000 0.000 0.340 56 Y C 0.396 176.305 175.900 0.015 0.000 0.975 56 Y CA -0.225 57.907 58.100 0.053 0.000 1.089 56 Y CB 1.503 40.004 38.460 0.070 0.000 1.192 56 Y HN 0.438 nan 8.280 nan 0.000 0.454 57 G N 4.496 113.076 108.800 -0.367 0.000 2.578 57 G HA2 0.483 4.443 3.960 -0.000 0.000 0.302 57 G HA3 0.483 4.443 3.960 -0.000 0.000 0.302 57 G C -1.766 172.948 174.900 -0.310 0.000 1.243 57 G CA -0.387 44.566 45.100 -0.245 0.000 0.843 57 G HN 0.930 nan 8.290 nan 0.000 0.486 58 I N -2.139 118.341 120.570 -0.150 0.000 2.994 58 I HA 0.725 4.895 4.170 -0.000 0.000 0.306 58 I C -1.124 174.993 176.117 -0.000 0.000 1.195 58 I CA -1.402 59.841 61.300 -0.096 0.000 1.001 58 I CB 2.384 40.346 38.000 -0.062 0.000 1.244 58 I HN 0.402 nan 8.210 nan 0.000 0.437 59 I N 4.205 124.804 120.570 0.048 0.000 2.365 59 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 59 I C -2.128 174.089 176.117 0.166 0.000 1.004 59 I CA -1.917 59.439 61.300 0.094 0.000 1.311 59 I CB 1.029 39.078 38.000 0.082 0.000 1.401 59 I HN 0.359 nan 8.210 nan 0.000 0.491 60 P HA 0.033 nan 4.420 nan 0.000 0.267 60 P C -0.482 176.582 177.300 -0.393 0.000 1.200 60 P CA -0.157 62.875 63.100 -0.113 0.000 0.772 60 P CB 0.346 31.977 31.700 -0.115 0.000 0.855 61 R N -1.554 118.269 120.500 -1.129 0.000 3.333 61 R HA -0.120 4.219 4.340 -0.000 0.000 0.256 61 R C -0.021 175.838 176.300 -0.736 0.000 1.010 61 R CA 1.041 56.134 56.100 -1.679 0.000 0.680 61 R CB -2.600 27.027 30.300 -1.122 0.000 1.102 61 R HN 0.750 nan 8.270 nan 0.000 0.440 62 T N -3.423 111.056 114.554 -0.124 0.000 2.907 62 T HA 0.662 5.012 4.350 -0.000 0.000 0.292 62 T C -0.742 174.424 174.700 0.776 0.000 1.043 62 T CA -0.834 61.474 62.100 0.347 0.000 1.003 62 T CB 2.761 71.853 68.868 0.373 0.000 1.084 62 T HN 0.376 nan 8.240 nan 0.000 0.483 63 W N 2.796 124.346 121.300 0.416 0.000 3.097 63 W HA 0.564 5.224 4.660 -0.000 0.000 0.335 63 W C -2.398 174.272 176.519 0.252 0.000 1.114 63 W CA -1.109 56.483 57.345 0.412 0.000 1.231 63 W CB 2.317 32.060 29.460 0.473 0.000 1.388 63 W HN 0.835 nan 8.180 nan 0.000 0.485 64 Y N 3.321 123.477 120.300 -0.239 0.000 2.485 64 Y HA 0.454 5.004 4.550 -0.000 0.000 0.345 64 Y C 0.520 176.232 175.900 -0.313 0.000 0.998 64 Y CA 0.881 58.802 58.100 -0.297 0.000 1.059 64 Y CB 0.935 39.209 38.460 -0.311 0.000 1.234 64 Y HN 0.831 nan 8.280 nan 0.000 0.461 68 D N -0.705 118.852 120.400 -1.406 0.000 2.653 68 D HA 0.493 5.133 4.640 -0.000 0.000 0.258 68 D C -2.930 172.933 176.300 -0.728 0.000 1.252 68 D CA -1.177 52.224 54.000 -0.997 0.000 0.777 68 D CB 2.689 43.279 40.800 -0.349 0.000 1.339 68 D HN 0.088 nan 8.370 nan 0.000 0.422 69 P HA 0.139 nan 4.420 nan 0.000 0.269 69 P C -0.412 176.962 177.300 0.123 0.000 1.215 69 P CA -0.021 63.096 63.100 0.029 0.000 0.780 69 P CB 0.409 31.960 31.700 -0.248 0.000 0.898 70 F N 2.060 122.040 119.950 0.050 0.000 2.438 70 F HA 0.092 4.619 4.527 -0.000 0.000 0.356 70 F C 0.511 176.241 175.800 -0.118 0.000 1.099 70 F CA -0.696 57.268 58.000 -0.060 0.000 1.185 70 F CB 0.536 39.546 39.000 0.017 0.000 1.115 70 F HN 0.236 nan 8.300 nan 0.000 0.526 71 D N 6.384 126.640 120.400 -0.240 0.000 2.304 71 D HA 0.343 4.983 4.640 -0.000 0.000 0.247 71 D C -0.502 175.477 176.300 -0.535 0.000 1.089 71 D CA 0.170 53.932 54.000 -0.396 0.000 0.910 71 D CB 2.339 42.931 40.800 -0.347 0.000 1.199 71 D HN 0.495 nan 8.370 nan 0.000 0.426 72 I N 0.796 121.106 120.570 -0.433 0.000 2.619 72 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 72 I C -1.285 174.715 176.117 -0.196 0.000 1.100 72 I CA -0.782 60.335 61.300 -0.304 0.000 1.043 72 I CB 1.314 39.175 38.000 -0.230 0.000 1.239 72 I HN 0.133 nan 8.210 nan 0.000 0.420 73 M N 7.582 127.158 119.600 -0.041 0.000 2.149 73 M HA 0.466 4.946 4.480 -0.000 0.000 0.342 73 M C -1.200 175.139 176.300 0.066 0.000 1.068 73 M CA -0.825 54.539 55.300 0.106 0.000 0.991 73 M CB 1.714 34.455 32.600 0.235 0.000 1.596 73 M HN 0.227 nan 8.290 nan 0.000 0.439 74 V N 5.104 125.046 119.914 0.047 0.000 2.384 74 V HA 0.426 4.546 4.120 -0.000 0.000 0.287 74 V C -0.003 176.070 176.094 -0.035 0.000 1.020 74 V CA -0.692 61.595 62.300 -0.022 0.000 0.850 74 V CB 1.605 33.400 31.823 -0.046 0.000 0.987 74 V HN 0.719 nan 8.190 nan 0.000 0.436 75 I N 6.181 126.672 120.570 -0.133 0.000 2.421 75 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 75 I C 0.039 175.941 176.117 -0.359 0.000 1.089 75 I CA 0.555 61.743 61.300 -0.186 0.000 1.354 75 I CB 0.244 38.073 38.000 -0.286 0.000 1.413 75 I HN 0.378 nan 8.210 nan 0.000 0.513 76 M N 5.881 125.402 119.600 -0.131 0.000 2.465 76 M HA 0.419 4.899 4.480 -0.000 0.000 0.316 76 M C 0.837 177.120 176.300 -0.029 0.000 1.121 76 M CA -0.415 54.834 55.300 -0.085 0.000 0.934 76 M CB 2.230 34.797 32.600 -0.055 0.000 1.692 76 M HN 0.532 nan 8.290 nan 0.000 0.444 77 R N 0.511 121.000 120.500 -0.018 0.000 2.055 77 R HA 0.029 4.369 4.340 -0.000 0.000 0.226 77 R C 0.397 176.645 176.300 -0.086 0.000 1.135 77 R CA 0.882 56.923 56.100 -0.098 0.000 0.959 77 R CB 0.313 30.488 30.300 -0.210 0.000 0.854 77 R HN 0.620 nan 8.270 nan 0.000 0.431 78 E N 2.007 122.165 120.200 -0.070 0.000 2.134 78 E HA 0.224 4.574 4.350 -0.000 0.000 0.278 78 E C -2.424 174.135 176.600 -0.068 0.000 0.959 78 E CA -2.652 53.707 56.400 -0.069 0.000 0.783 78 E CB 1.310 30.976 29.700 -0.056 0.000 1.095 78 E HN -0.112 nan 8.360 nan 0.000 0.399 79 P HA -0.076 nan 4.420 nan 0.000 0.267 79 P C -0.317 176.897 177.300 -0.144 0.000 1.200 79 P CA -0.179 62.861 63.100 -0.099 0.000 0.772 79 P CB 0.580 32.208 31.700 -0.120 0.000 0.855 80 V N 1.214 121.064 119.914 -0.106 0.000 3.369 80 V HA 0.404 4.524 4.120 -0.000 0.000 0.309 80 V C -0.432 175.535 176.094 -0.212 0.000 1.069 80 V CA -0.652 61.593 62.300 -0.091 0.000 1.042 80 V CB 0.043 31.873 31.823 0.012 0.000 1.192 80 V HN 0.265 nan 8.190 nan 0.000 0.447 81 Y N 0.694 120.976 120.300 -0.031 0.000 2.301 81 Y HA 0.502 5.051 4.550 -0.000 0.000 0.325 81 Y C -2.028 173.834 175.900 -0.063 0.000 1.203 81 Y CA -2.124 55.946 58.100 -0.051 0.000 1.255 81 Y CB 0.206 38.635 38.460 -0.052 0.000 1.232 81 Y HN 0.486 nan 8.280 nan 0.000 0.501 82 P HA 0.038 nan 4.420 nan 0.000 0.264 82 P C -0.141 177.158 177.300 -0.001 0.000 1.183 82 P CA 0.588 63.665 63.100 -0.039 0.000 0.763 82 P CB 0.330 31.918 31.700 -0.186 0.000 0.807 83 L N -1.015 120.206 121.223 -0.003 0.000 4.793 83 L HA -0.171 4.169 4.340 -0.000 0.000 0.404 83 L C -0.052 176.818 176.870 -0.000 0.000 1.022 83 L CA 0.333 55.171 54.840 -0.003 0.000 1.242 83 L CB -2.594 39.458 42.059 -0.011 0.000 2.049 83 L HN 0.400 nan 8.230 nan 0.000 0.637 84 T N 1.373 115.937 114.554 0.017 0.000 2.869 84 T HA 0.570 4.920 4.350 -0.000 0.000 0.295 84 T C 0.332 175.032 174.700 -0.001 0.000 0.987 84 T CA -0.173 61.937 62.100 0.016 0.000 1.109 84 T CB 1.700 70.598 68.868 0.050 0.000 0.932 84 T HN 0.097 nan 8.240 nan 0.000 0.518 85 I N 3.360 123.916 120.570 -0.022 0.000 2.331 85 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 85 I C -0.036 176.092 176.117 0.018 0.000 0.998 85 I CA -0.291 60.990 61.300 -0.032 0.000 1.267 85 I CB 0.801 38.715 38.000 -0.143 0.000 1.386 85 I HN 0.441 nan 8.210 nan 0.000 0.476 86 I N 5.954 126.559 120.570 0.059 0.000 2.406 86 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 86 I C -0.136 176.067 176.117 0.143 0.000 0.999 86 I CA -0.744 60.600 61.300 0.073 0.000 1.124 86 I CB 1.409 39.426 38.000 0.029 0.000 1.289 86 I HN 0.550 nan 8.210 nan 0.000 0.441 87 E N 5.316 125.608 120.200 0.153 0.000 2.328 87 E HA 0.381 4.730 4.350 -0.000 0.000 0.265 87 E C -0.326 176.289 176.600 0.026 0.000 1.057 87 E CA -0.140 56.322 56.400 0.102 0.000 0.916 87 E CB 0.796 30.544 29.700 0.079 0.000 0.993 87 E HN 0.645 nan 8.360 nan 0.000 0.446 88 A N 4.208 127.026 122.820 -0.003 0.000 2.365 88 A HA 0.523 4.843 4.320 -0.000 0.000 0.318 88 A C -0.556 177.014 177.584 -0.024 0.000 1.091 88 A CA -0.804 51.220 52.037 -0.021 0.000 0.763 88 A CB 1.223 20.208 19.000 -0.024 0.000 1.248 88 A HN 0.644 nan 8.150 nan 0.000 0.442 89 R N 2.713 123.206 120.500 -0.011 0.000 2.229 89 R HA 0.489 4.829 4.340 -0.000 0.000 0.332 89 R C -2.848 173.468 176.300 0.027 0.000 0.989 89 R CA -1.720 54.387 56.100 0.011 0.000 0.842 89 R CB 0.878 31.199 30.300 0.034 0.000 1.119 89 R HN 0.370 nan 8.270 nan 0.000 0.456 90 P HA 0.051 nan 4.420 nan 0.000 0.271 90 P C 0.004 177.351 177.300 0.078 0.000 1.220 90 P CA 0.055 63.184 63.100 0.050 0.000 0.768 90 P CB 0.575 32.303 31.700 0.047 0.000 0.848 91 I N 0.217 120.849 120.570 0.103 0.000 4.439 91 I HA 0.566 4.736 4.170 -0.000 0.000 0.331 91 I C 0.461 176.653 176.117 0.123 0.000 1.345 91 I CA -0.150 61.219 61.300 0.115 0.000 1.193 91 I CB 0.827 38.917 38.000 0.150 0.000 1.221 91 I HN 0.333 nan 8.210 nan 0.000 0.429 92 G N 1.590 110.486 108.800 0.161 0.000 2.576 92 G HA2 0.591 4.551 3.960 -0.000 0.000 0.290 92 G HA3 0.591 4.551 3.960 -0.000 0.000 0.290 92 G C -2.472 172.595 174.900 0.278 0.000 1.442 92 G CA -0.612 44.630 45.100 0.238 0.000 0.792 92 G HN 0.071 nan 8.290 nan 0.000 0.491 93 L N 0.359 121.786 121.223 0.341 0.000 2.476 93 L HA 0.763 5.103 4.340 -0.000 0.000 0.269 93 L C -1.568 175.352 176.870 0.083 0.000 0.965 93 L CA -0.822 54.133 54.840 0.192 0.000 0.845 93 L CB 1.594 43.725 42.059 0.121 0.000 1.259 93 L HN 0.590 nan 8.230 nan 0.000 0.403 94 F N 4.575 124.313 119.950 -0.353 0.000 2.394 94 F HA 0.579 5.106 4.527 -0.000 0.000 0.340 94 F C -0.283 175.104 175.800 -0.689 0.000 1.105 94 F CA -0.348 57.119 58.000 -0.888 0.000 1.124 94 F CB 0.847 39.188 39.000 -1.098 0.000 1.145 94 F HN 0.449 nan 8.300 nan 0.000 0.505 95 K N 8.496 128.017 120.400 -1.464 0.000 2.507 95 K HA 0.421 4.741 4.320 -0.000 0.000 0.253 95 K C -0.987 174.924 176.600 -1.147 0.000 0.969 95 K CA -0.568 54.886 56.287 -1.389 0.000 0.908 95 K CB 1.700 33.506 32.500 -1.157 0.000 1.127 95 K HN 0.687 nan 8.250 nan 0.000 0.437 96 M N 0.673 119.847 119.600 -0.710 0.000 2.631 96 M HA 0.614 5.093 4.480 -0.000 0.000 0.288 96 M C -1.156 175.111 176.300 -0.055 0.000 1.260 96 M CA -1.063 53.980 55.300 -0.427 0.000 0.842 96 M CB 1.701 34.021 32.600 -0.467 0.000 1.743 96 M HN 0.265 nan 8.290 nan 0.000 0.461 97 I N 0.701 121.251 120.570 -0.033 0.000 2.418 97 I HA 0.531 4.701 4.170 -0.000 0.000 0.287 97 I C -0.832 175.291 176.117 0.010 0.000 1.008 97 I CA -0.014 61.293 61.300 0.013 0.000 1.104 97 I CB 2.052 40.059 38.000 0.012 0.000 1.264 97 I HN 0.952 nan 8.210 nan 0.000 0.438 98 D N 3.689 124.101 120.400 0.020 0.000 2.414 98 D HA 0.499 5.139 4.640 -0.000 0.000 0.232 98 D C 0.292 176.596 176.300 0.006 0.000 1.070 98 D CA -0.524 53.491 54.000 0.026 0.000 0.839 98 D CB 1.350 42.182 40.800 0.053 0.000 1.079 98 D HN 0.679 nan 8.370 nan 0.000 0.521 99 S N 1.092 116.789 115.700 -0.004 0.000 3.608 99 S HA 0.007 4.476 4.470 -0.000 0.000 0.382 99 S C 1.916 176.507 174.600 -0.015 0.000 0.945 99 S CA 1.437 59.629 58.200 -0.014 0.000 1.256 99 S CB -1.490 61.697 63.200 -0.020 0.000 0.913 99 S HN 2.437 nan 8.310 nan 0.000 0.518 100 G N 0.262 109.053 108.800 -0.014 0.000 2.328 100 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.256 100 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.256 100 G C -0.384 174.499 174.900 -0.028 0.000 1.014 100 G CA 0.411 45.499 45.100 -0.020 0.000 0.620 100 G HN 0.664 nan 8.290 nan 0.000 0.530 101 D N 1.410 121.795 120.400 -0.026 0.000 2.198 101 D HA 0.455 5.095 4.640 -0.000 0.000 0.245 101 D C 0.528 176.810 176.300 -0.029 0.000 1.079 101 D CA -0.263 53.713 54.000 -0.040 0.000 0.854 101 D CB 1.145 41.924 40.800 -0.035 0.000 1.148 101 D HN 0.327 nan 8.370 nan 0.000 0.456 102 K N 1.139 121.495 120.400 -0.075 0.000 2.448 102 K HA 0.061 4.380 4.320 -0.000 0.000 0.278 102 K C -0.188 176.446 176.600 0.057 0.000 1.009 102 K CA 0.255 56.492 56.287 -0.083 0.000 0.995 102 K CB 0.506 32.788 32.500 -0.362 0.000 0.917 102 K HN 0.290 nan 8.250 nan 0.000 0.481 103 D N 2.939 123.426 120.400 0.146 0.000 2.968 103 D HA 0.092 4.732 4.640 -0.000 0.000 0.301 103 D C -1.168 175.202 176.300 0.116 0.000 1.226 103 D CA -0.365 53.723 54.000 0.146 0.000 0.746 103 D CB -0.017 40.825 40.800 0.071 0.000 1.278 103 D HN 0.227 nan 8.370 nan 0.000 0.544 104 Y N 0.955 121.170 120.300 -0.142 0.000 2.379 104 Y HA 0.422 4.972 4.550 -0.000 0.000 0.337 104 Y C 0.894 176.674 175.900 -0.199 0.000 1.238 104 Y CA -0.360 57.630 58.100 -0.183 0.000 1.405 104 Y CB 0.665 39.115 38.460 -0.018 0.000 1.310 104 Y HN -0.018 nan 8.280 nan 0.000 0.569 105 K N 1.055 121.430 120.400 -0.041 0.000 2.482 105 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 105 K C -1.353 175.155 176.600 -0.154 0.000 0.936 105 K CA -0.857 55.325 56.287 -0.174 0.000 0.791 105 K CB 2.491 34.943 32.500 -0.079 0.000 1.213 105 K HN 0.249 nan 8.250 nan 0.000 0.428 106 V N 3.291 122.986 119.914 -0.365 0.000 2.686 106 V HA 0.158 4.278 4.120 -0.000 0.000 0.295 106 V C -0.305 175.780 176.094 -0.014 0.000 1.055 106 V CA -0.516 61.667 62.300 -0.195 0.000 1.050 106 V CB 0.914 32.527 31.823 -0.351 0.000 0.984 106 V HN 0.518 nan 8.190 nan 0.000 0.482 107 L N 5.043 126.343 121.223 0.127 0.000 2.296 107 L HA 0.853 5.193 4.340 -0.000 0.000 0.286 107 L C 0.003 176.940 176.870 0.112 0.000 1.023 107 L CA 0.212 55.164 54.840 0.187 0.000 0.812 107 L CB 0.998 43.266 42.059 0.347 0.000 1.223 107 L HN 0.809 nan 8.230 nan 0.000 0.421 108 A N 4.135 126.993 122.820 0.063 0.000 2.566 108 A HA 0.872 5.192 4.320 -0.000 0.000 0.292 108 A C -1.307 176.243 177.584 -0.058 0.000 1.112 108 A CA -0.191 51.856 52.037 0.017 0.000 0.707 108 A CB 1.813 20.804 19.000 -0.015 0.000 1.302 108 A HN 1.025 nan 8.150 nan 0.000 0.409 109 V N -1.810 118.046 119.914 -0.097 0.000 2.864 109 V HA 0.812 4.932 4.120 -0.000 0.000 0.314 109 V C -2.881 173.095 176.094 -0.197 0.000 1.073 109 V CA -2.706 59.415 62.300 -0.299 0.000 0.956 109 V CB 1.696 33.333 31.823 -0.310 0.000 1.023 109 V HN 0.719 nan 8.190 nan 0.000 0.435 110 P HA 0.146 nan 4.420 nan 0.000 0.267 110 P C 0.974 178.264 177.300 -0.016 0.000 1.209 110 P CA 0.188 63.231 63.100 -0.096 0.000 0.763 110 P CB 1.509 33.160 31.700 -0.081 0.000 0.816 111 V N 3.147 123.065 119.914 0.006 0.000 2.407 111 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 111 V C 1.817 177.938 176.094 0.044 0.000 1.055 111 V CA 1.850 64.168 62.300 0.029 0.000 1.049 111 V CB -0.868 30.966 31.823 0.020 0.000 0.662 111 V HN 0.548 nan 8.190 nan 0.000 0.455 112 E N -0.097 120.129 120.200 0.043 0.000 2.394 112 E HA 0.134 4.484 4.350 -0.000 0.000 0.191 112 E C -0.161 176.474 176.600 0.058 0.000 1.044 112 E CA 0.004 56.431 56.400 0.045 0.000 0.939 112 E CB 0.149 29.872 29.700 0.038 0.000 1.089 112 E HN 0.471 nan 8.360 nan 0.000 0.456 113 D N 1.363 121.818 120.400 0.092 0.000 2.460 113 D HA 0.128 4.768 4.640 -0.000 0.000 0.232 113 D C -1.642 174.740 176.300 0.135 0.000 1.079 113 D CA -2.327 51.752 54.000 0.133 0.000 0.864 113 D CB 1.595 42.535 40.800 0.235 0.000 1.048 113 D HN -0.159 nan 8.370 nan 0.000 0.523 114 P HA -0.160 nan 4.420 nan 0.000 0.228 114 P C 1.265 178.547 177.300 -0.030 0.000 1.151 114 P CA 0.417 63.534 63.100 0.028 0.000 0.770 114 P CB 0.068 31.776 31.700 0.014 0.000 0.786 115 Y N 0.422 120.597 120.300 -0.208 0.000 2.256 115 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 115 Y C 1.450 176.912 175.900 -0.730 0.000 1.155 115 Y CA 1.622 59.439 58.100 -0.472 0.000 1.203 115 Y CB -0.621 37.437 38.460 -0.671 0.000 0.980 115 Y HN -0.205 nan 8.280 nan 0.000 0.530 116 F N -0.736 119.072 119.950 -0.238 0.000 2.641 116 F HA 0.244 4.771 4.527 -0.000 0.000 0.302 116 F C 1.988 177.725 175.800 -0.106 0.000 1.098 116 F CA 0.390 58.104 58.000 -0.476 0.000 1.318 116 F CB -0.579 38.152 39.000 -0.449 0.000 1.035 116 F HN -0.096 nan 8.300 nan 0.000 0.551 117 K N 0.469 120.903 120.400 0.058 0.000 2.160 117 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 117 K C 1.222 177.905 176.600 0.138 0.000 1.047 117 K CA 1.991 58.331 56.287 0.089 0.000 0.930 117 K CB -1.818 30.702 32.500 0.034 0.000 0.720 117 K HN 0.517 nan 8.250 nan 0.000 0.450 118 D N -1.492 119.026 120.400 0.195 0.000 2.427 118 D HA 0.374 5.014 4.640 -0.000 0.000 0.224 118 D C -0.439 176.046 176.300 0.309 0.000 1.157 118 D CA -0.583 53.531 54.000 0.190 0.000 0.828 118 D CB -0.290 40.570 40.800 0.100 0.000 0.974 118 D HN 0.565 nan 8.370 nan 0.000 0.498 119 W N 0.796 122.123 121.300 0.044 0.000 2.283 119 W HA 0.539 5.199 4.660 -0.000 0.000 0.317 119 W C 1.030 177.585 176.519 0.060 0.000 1.042 119 W CA -1.140 56.249 57.345 0.074 0.000 1.348 119 W CB 1.364 30.933 29.460 0.182 0.000 1.216 119 W HN -0.011 nan 8.180 nan 0.000 0.404 120 K N 0.755 121.261 120.400 0.177 0.000 2.529 120 K HA 0.121 4.441 4.320 -0.000 0.000 0.215 120 K C -0.106 176.540 176.600 0.076 0.000 1.286 120 K CA -0.110 56.248 56.287 0.118 0.000 0.997 120 K CB 1.262 33.810 32.500 0.080 0.000 1.063 120 K HN 0.193 nan 8.250 nan 0.000 0.590 121 D N -0.314 120.107 120.400 0.036 0.000 2.626 121 D HA 0.161 4.801 4.640 -0.000 0.000 0.278 121 D C 0.104 176.384 176.300 -0.034 0.000 1.211 121 D CA -0.579 53.431 54.000 0.017 0.000 0.903 121 D CB 1.933 42.736 40.800 0.006 0.000 1.408 121 D HN -0.161 nan 8.370 nan 0.000 0.454 122 I N 1.259 121.813 120.570 -0.025 0.000 2.423 122 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 122 I C 1.622 177.641 176.117 -0.164 0.000 1.151 122 I CA 1.606 62.853 61.300 -0.087 0.000 1.421 122 I CB -0.015 37.968 38.000 -0.028 0.000 1.079 122 I HN 0.367 nan 8.210 nan 0.000 0.431 123 D N -0.944 119.375 120.400 -0.134 0.000 2.347 123 D HA -0.171 4.469 4.640 -0.000 0.000 0.215 123 D C 1.101 177.254 176.300 -0.245 0.000 0.976 123 D CA 0.636 54.540 54.000 -0.159 0.000 0.884 123 D CB -0.551 40.187 40.800 -0.104 0.000 0.915 123 D HN 0.369 nan 8.370 nan 0.000 0.526 124 D N 0.523 120.728 120.400 -0.325 0.000 2.355 124 D HA 0.017 4.657 4.640 -0.000 0.000 0.218 124 D C 0.427 176.155 176.300 -0.953 0.000 1.004 124 D CA 0.149 53.800 54.000 -0.581 0.000 0.880 124 D CB 0.896 41.345 40.800 -0.586 0.000 0.911 124 D HN 0.146 nan 8.370 nan 0.000 0.528 125 V N 2.211 121.729 119.914 -0.661 0.000 2.481 125 V HA 0.204 4.324 4.120 -0.000 0.000 0.286 125 V C -2.092 173.803 176.094 -0.332 0.000 1.042 125 V CA -1.781 60.158 62.300 -0.601 0.000 0.928 125 V CB 1.384 33.057 31.823 -0.250 0.000 0.986 125 V HN -0.146 nan 8.190 nan 0.000 0.462 126 P HA 0.024 nan 4.420 nan 0.000 0.260 126 P C 0.582 177.864 177.300 -0.031 0.000 1.185 126 P CA -0.014 63.044 63.100 -0.070 0.000 0.763 126 P CB 0.499 32.211 31.700 0.021 0.000 0.776 127 K N 5.084 125.442 120.400 -0.069 0.000 2.113 127 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 127 K C 1.706 178.287 176.600 -0.031 0.000 1.047 127 K CA 2.121 58.362 56.287 -0.077 0.000 0.928 127 K CB -0.932 31.529 32.500 -0.065 0.000 0.716 127 K HN 0.413 nan 8.250 nan 0.000 0.446 128 A N -0.619 122.210 122.820 0.014 0.000 2.067 128 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 128 A C 2.040 179.673 177.584 0.082 0.000 1.158 128 A CA 1.086 53.144 52.037 0.034 0.000 0.661 128 A CB -0.720 18.304 19.000 0.039 0.000 0.801 128 A HN 0.443 nan 8.150 nan 0.000 0.452 129 F N 0.487 120.404 119.950 -0.055 0.000 2.163 129 F HA -0.015 4.512 4.527 -0.000 0.000 0.297 129 F C 1.894 177.643 175.800 -0.085 0.000 1.094 129 F CA 1.205 59.178 58.000 -0.044 0.000 1.290 129 F CB -0.288 38.712 39.000 0.001 0.000 1.017 129 F HN 0.128 nan 8.300 nan 0.000 0.483 130 L N -0.201 120.921 121.223 -0.169 0.000 2.042 130 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 130 L C 2.130 178.987 176.870 -0.022 0.000 1.076 130 L CA 1.534 56.140 54.840 -0.389 0.000 0.749 130 L CB -0.921 40.684 42.059 -0.756 0.000 0.893 130 L HN 0.067 nan 8.230 nan 0.000 0.432 131 D N 0.037 120.431 120.400 -0.010 0.000 2.149 131 D HA -0.228 4.412 4.640 -0.000 0.000 0.198 131 D C 2.032 178.330 176.300 -0.003 0.000 0.990 131 D CA 1.625 55.652 54.000 0.045 0.000 0.839 131 D CB -0.093 40.709 40.800 0.004 0.000 0.948 131 D HN 0.578 nan 8.370 nan 0.000 0.460 132 E N 0.620 120.762 120.200 -0.097 0.000 2.152 132 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 132 E C 2.213 178.672 176.600 -0.235 0.000 0.983 132 E CA 0.524 56.836 56.400 -0.147 0.000 0.818 132 E CB -0.329 29.272 29.700 -0.166 0.000 0.758 132 E HN 0.235 nan 8.360 nan 0.000 0.467 133 I N 1.755 122.130 120.570 -0.325 0.000 2.142 133 I HA -0.242 3.927 4.170 -0.000 0.000 0.240 133 I C 2.774 178.752 176.117 -0.232 0.000 1.078 133 I CA 1.190 62.291 61.300 -0.332 0.000 1.343 133 I CB -0.421 37.429 38.000 -0.251 0.000 1.046 133 I HN 0.254 nan 8.210 nan 0.000 0.405 134 A N 0.068 122.810 122.820 -0.130 0.000 1.908 134 A HA -0.331 3.989 4.320 -0.000 0.000 0.218 134 A C 2.202 179.858 177.584 0.121 0.000 1.181 134 A CA 2.300 54.331 52.037 -0.011 0.000 0.627 134 A CB -1.055 18.108 19.000 0.272 0.000 0.818 134 A HN 0.534 nan 8.150 nan 0.000 0.445 135 H N -1.627 117.419 119.070 -0.041 0.000 2.387 135 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 135 H C 1.596 176.819 175.328 -0.176 0.000 1.090 135 H CA 1.767 57.765 56.048 -0.084 0.000 1.332 135 H CB -0.397 29.293 29.762 -0.120 0.000 1.386 135 H HN 0.488 nan 8.280 nan 0.000 0.516 136 F N -0.035 119.625 119.950 -0.483 0.000 2.046 136 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 136 F C 1.679 177.063 175.800 -0.694 0.000 1.123 136 F CA 1.568 59.116 58.000 -0.754 0.000 1.199 136 F CB -0.792 37.614 39.000 -0.989 0.000 0.972 136 F HN 0.121 nan 8.300 nan 0.000 0.474 137 F N 0.796 120.463 119.950 -0.472 0.000 2.216 137 F HA -0.119 4.407 4.527 -0.000 0.000 0.300 137 F C 2.749 178.483 175.800 -0.110 0.000 1.085 137 F CA 1.568 59.283 58.000 -0.475 0.000 1.326 137 F CB -1.525 37.416 39.000 -0.097 0.000 1.027 137 F HN -0.101 nan 8.300 nan 0.000 0.497 138 K N -0.003 120.442 120.400 0.075 0.000 2.147 138 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 138 K C 2.009 178.601 176.600 -0.013 0.000 1.049 138 K CA 1.167 57.488 56.287 0.058 0.000 0.936 138 K CB -0.191 32.352 32.500 0.071 0.000 0.722 138 K HN 0.125 nan 8.250 nan 0.000 0.446 139 R N -1.001 119.416 120.500 -0.138 0.000 2.373 139 R HA 0.187 4.527 4.340 -0.000 0.000 0.221 139 R C 2.043 178.419 176.300 0.127 0.000 0.893 139 R CA 0.718 56.786 56.100 -0.055 0.000 1.049 139 R CB -0.488 29.691 30.300 -0.202 0.000 1.119 139 R HN 0.775 nan 8.270 nan 0.000 0.535 140 Y N 0.193 120.344 120.300 -0.248 0.000 2.497 140 Y HA 0.144 4.694 4.550 -0.000 0.000 0.292 140 Y C 0.945 176.682 175.900 -0.271 0.000 1.137 140 Y CA 0.679 58.611 58.100 -0.281 0.000 1.285 140 Y CB 0.086 38.006 38.460 -0.899 0.000 0.991 140 Y HN -0.212 nan 8.280 nan 0.000 0.556 141 K N 0.805 120.965 120.400 -0.400 0.000 2.478 141 K HA 0.051 4.371 4.320 -0.000 0.000 0.205 141 K C 1.094 177.517 176.600 -0.295 0.000 1.033 141 K CA 0.001 55.997 56.287 -0.485 0.000 1.091 141 K CB 0.380 32.549 32.500 -0.552 0.000 0.844 141 K HN 0.377 nan 8.250 nan 0.000 0.507 142 E N 1.115 121.206 120.200 -0.182 0.000 2.106 142 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 142 E C 1.368 177.882 176.600 -0.142 0.000 0.984 142 E CA 0.827 57.157 56.400 -0.118 0.000 0.806 142 E CB 0.208 29.881 29.700 -0.044 0.000 0.750 142 E HN 0.279 nan 8.360 nan 0.000 0.458 143 L N 0.527 121.642 121.223 -0.180 0.000 2.552 143 L HA -0.055 4.284 4.340 -0.000 0.000 0.227 143 L C 1.765 178.465 176.870 -0.284 0.000 1.146 143 L CA 0.500 55.257 54.840 -0.139 0.000 0.858 143 L CB 0.013 42.064 42.059 -0.013 0.000 0.969 143 L HN 0.141 nan 8.230 nan 0.000 0.451 144 Q N -0.381 119.116 119.800 -0.506 0.000 2.280 144 Q HA 0.150 4.490 4.340 -0.000 0.000 0.201 144 Q C 1.321 177.147 176.000 -0.290 0.000 0.890 144 Q CA 0.472 55.927 55.803 -0.580 0.000 0.947 144 Q CB 0.722 29.002 28.738 -0.762 0.000 1.081 144 Q HN 0.499 nan 8.270 nan 0.000 0.502 145 G N 1.524 110.204 108.800 -0.201 0.000 2.148 145 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.254 145 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.254 145 G C -0.011 174.821 174.900 -0.113 0.000 0.981 145 G CA 0.009 45.035 45.100 -0.124 0.000 0.670 145 G HN 0.039 nan 8.290 nan 0.000 0.528 146 K N 0.759 121.073 120.400 -0.142 0.000 2.154 146 K HA 0.668 4.988 4.320 -0.000 0.000 0.264 146 K C 0.342 176.900 176.600 -0.068 0.000 1.008 146 K CA 0.455 56.678 56.287 -0.107 0.000 0.937 146 K CB 0.898 33.318 32.500 -0.134 0.000 1.002 146 K HN 0.755 nan 8.250 nan 0.000 0.469 147 E N 0.723 120.899 120.200 -0.040 0.000 2.129 147 E HA 0.595 4.945 4.350 -0.000 0.000 0.268 147 E C -0.476 176.125 176.600 0.000 0.000 0.900 147 E CA -0.685 55.705 56.400 -0.018 0.000 0.755 147 E CB 0.726 30.417 29.700 -0.015 0.000 1.117 147 E HN 0.612 nan 8.360 nan 0.000 0.410 148 I N 0.557 121.140 120.570 0.021 0.000 2.378 148 I HA 0.852 5.022 4.170 -0.000 0.000 0.291 148 I C 0.478 176.615 176.117 0.034 0.000 0.992 148 I CA -0.696 60.630 61.300 0.044 0.000 1.154 148 I CB 0.661 38.724 38.000 0.105 0.000 1.315 148 I HN 1.249 nan 8.210 nan 0.000 0.448 149 I N 4.660 125.237 120.570 0.013 0.000 2.359 149 I HA 0.790 4.960 4.170 -0.000 0.000 0.294 149 I C -0.083 176.014 176.117 -0.035 0.000 0.987 149 I CA -1.025 60.275 61.300 0.000 0.000 1.225 149 I CB 1.053 39.049 38.000 -0.006 0.000 1.366 149 I HN 0.712 nan 8.210 nan 0.000 0.466 150 V N 5.415 125.312 119.914 -0.029 0.000 2.328 150 V HA 0.290 4.410 4.120 -0.000 0.000 0.278 150 V C 0.936 176.954 176.094 -0.127 0.000 1.021 150 V CA -0.145 62.094 62.300 -0.101 0.000 0.838 150 V CB 0.613 32.475 31.823 0.065 0.000 0.999 150 V HN 1.048 nan 8.190 nan 0.000 0.447 151 E N 3.505 123.559 120.200 -0.243 0.000 2.158 151 E HA 0.319 4.669 4.350 -0.000 0.000 0.191 151 E C 1.193 177.691 176.600 -0.169 0.000 0.982 151 E CA 0.839 57.130 56.400 -0.182 0.000 0.823 151 E CB 0.273 29.850 29.700 -0.206 0.000 0.766 151 E HN 0.978 nan 8.360 nan 0.000 0.468 152 G N -0.014 108.614 108.800 -0.288 0.000 2.297 152 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.209 152 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.209 152 G C -1.844 172.892 174.900 -0.273 0.000 1.267 152 G CA -0.708 44.315 45.100 -0.128 0.000 1.127 152 G HN 0.125 nan 8.290 nan 0.000 0.498 153 W N 0.620 121.944 121.300 0.040 0.000 2.689 153 W HA 0.758 5.418 4.660 -0.000 0.000 0.340 153 W C 0.300 176.820 176.519 0.001 0.000 1.060 153 W CA -0.387 56.993 57.345 0.060 0.000 1.218 153 W CB 2.087 31.607 29.460 0.100 0.000 1.410 153 W HN 0.769 nan 8.180 nan 0.000 0.528 154 E N -0.012 120.344 120.200 0.261 0.000 2.393 154 E HA 0.643 4.992 4.350 -0.000 0.000 0.265 154 E C 0.284 177.000 176.600 0.193 0.000 0.941 154 E CA -0.854 55.649 56.400 0.172 0.000 0.801 154 E CB 1.797 31.548 29.700 0.084 0.000 1.313 154 E HN 0.497 nan 8.360 nan 0.000 0.435 155 G N -0.522 108.354 108.800 0.128 0.000 2.535 155 G HA2 0.362 4.321 3.960 -0.000 0.000 0.282 155 G HA3 0.362 4.321 3.960 -0.000 0.000 0.282 155 G C 0.590 175.556 174.900 0.109 0.000 1.350 155 G CA 0.192 45.355 45.100 0.105 0.000 1.039 155 G HN 0.537 nan 8.290 nan 0.000 0.509 156 A N -1.277 121.597 122.820 0.089 0.000 1.902 156 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 156 A C 2.292 179.928 177.584 0.088 0.000 1.181 156 A CA 2.114 54.205 52.037 0.090 0.000 0.623 156 A CB -0.594 18.450 19.000 0.074 0.000 0.818 156 A HN 0.545 nan 8.150 nan 0.000 0.443 157 E N -0.671 119.575 120.200 0.076 0.000 2.085 157 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 157 E C 2.479 179.132 176.600 0.089 0.000 0.994 157 E CA 1.144 57.588 56.400 0.073 0.000 0.801 157 E CB -0.817 28.918 29.700 0.059 0.000 0.743 157 E HN 0.809 nan 8.360 nan 0.000 0.453 158 A N 0.874 123.752 122.820 0.098 0.000 1.902 158 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 158 A C 2.537 180.213 177.584 0.153 0.000 1.181 158 A CA 1.976 54.083 52.037 0.116 0.000 0.623 158 A CB -0.977 18.088 19.000 0.110 0.000 0.818 158 A HN 0.479 nan 8.150 nan 0.000 0.443 159 A N 0.066 122.979 122.820 0.155 0.000 1.873 159 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 159 A C 2.121 179.821 177.584 0.193 0.000 1.193 159 A CA 2.104 54.250 52.037 0.181 0.000 0.629 159 A CB -0.531 18.551 19.000 0.137 0.000 0.826 159 A HN 0.568 nan 8.150 nan 0.000 0.447 160 K N -0.875 119.610 120.400 0.140 0.000 2.097 160 K HA -0.087 4.232 4.320 -0.000 0.000 0.205 160 K C 2.345 179.023 176.600 0.130 0.000 1.050 160 K CA 1.209 57.570 56.287 0.123 0.000 0.938 160 K CB -0.192 32.360 32.500 0.087 0.000 0.718 160 K HN 0.374 nan 8.250 nan 0.000 0.442 161 R N 0.995 121.568 120.500 0.123 0.000 2.094 161 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 161 R C 2.130 178.510 176.300 0.134 0.000 1.137 161 R CA 1.448 57.616 56.100 0.112 0.000 0.943 161 R CB -0.191 30.171 30.300 0.102 0.000 0.850 161 R HN 0.196 nan 8.270 nan 0.000 0.433 162 E N 0.507 120.819 120.200 0.187 0.000 2.153 162 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 162 E C 2.043 178.770 176.600 0.212 0.000 0.988 162 E CA 0.967 57.482 56.400 0.191 0.000 0.811 162 E CB -0.172 29.724 29.700 0.328 0.000 0.746 162 E HN 0.398 nan 8.360 nan 0.000 0.466 163 I N 0.716 121.501 120.570 0.359 0.000 2.202 163 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 163 I C 2.428 178.665 176.117 0.200 0.000 1.091 163 I CA 0.846 62.360 61.300 0.357 0.000 1.368 163 I CB -0.221 37.937 38.000 0.263 0.000 1.058 163 I HN 0.042 nan 8.210 nan 0.000 0.410 164 L N 0.041 121.349 121.223 0.143 0.000 2.079 164 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 164 L C 2.748 179.674 176.870 0.094 0.000 1.081 164 L CA 1.323 56.225 54.840 0.103 0.000 0.752 164 L CB -0.591 41.517 42.059 0.082 0.000 0.896 164 L HN 0.236 nan 8.230 nan 0.000 0.433 165 R N 0.172 120.721 120.500 0.081 0.000 2.073 165 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 165 R C 2.352 178.690 176.300 0.062 0.000 1.134 165 R CA 1.479 57.610 56.100 0.052 0.000 0.952 165 R CB -0.234 30.078 30.300 0.020 0.000 0.850 165 R HN 0.335 nan 8.270 nan 0.000 0.433 166 A N 0.640 123.489 122.820 0.049 0.000 1.969 166 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 166 A C 2.084 179.809 177.584 0.234 0.000 1.169 166 A CA 1.093 53.196 52.037 0.109 0.000 0.635 166 A CB -0.398 18.610 19.000 0.014 0.000 0.810 166 A HN 0.349 nan 8.150 nan 0.000 0.445 167 I N -0.422 120.263 120.570 0.191 0.000 2.315 167 I HA -0.184 3.985 4.170 -0.000 0.000 0.248 167 I C 2.329 178.576 176.117 0.217 0.000 1.117 167 I CA 1.088 62.499 61.300 0.185 0.000 1.404 167 I CB -0.180 37.892 38.000 0.119 0.000 1.071 167 I HN 0.277 nan 8.210 nan 0.000 0.419 168 E N 0.353 120.654 120.200 0.168 0.000 2.112 168 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 168 E C 2.245 178.949 176.600 0.173 0.000 0.979 168 E CA 1.057 57.546 56.400 0.147 0.000 0.814 168 E CB -0.216 29.541 29.700 0.095 0.000 0.762 168 E HN 0.504 nan 8.360 nan 0.000 0.460 169 M N -0.175 119.544 119.600 0.199 0.000 2.202 169 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 169 M C 2.201 178.707 176.300 0.343 0.000 1.063 169 M CA 1.361 56.806 55.300 0.243 0.000 1.097 169 M CB -0.392 32.364 32.600 0.260 0.000 1.382 169 M HN 0.109 nan 8.290 nan 0.000 0.413 170 Y N 1.086 121.563 120.300 0.296 0.000 2.200 170 Y HA -0.206 4.344 4.550 -0.000 0.000 0.290 170 Y C 2.111 178.148 175.900 0.228 0.000 1.137 170 Y CA 1.678 59.965 58.100 0.312 0.000 1.163 170 Y CB 0.002 38.595 38.460 0.221 0.000 0.988 170 Y HN 0.049 nan 8.280 nan 0.000 0.518 171 K N -0.019 120.527 120.400 0.244 0.000 2.097 171 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 171 K C 2.378 178.980 176.600 0.004 0.000 1.049 171 K CA 1.552 57.904 56.287 0.109 0.000 0.933 171 K CB -0.277 32.302 32.500 0.132 0.000 0.717 171 K HN 0.523 nan 8.250 nan 0.000 0.442 172 E N 1.502 121.710 120.200 0.014 0.000 2.047 172 E HA -0.204 4.145 4.350 -0.000 0.000 0.191 172 E C 2.093 178.604 176.600 -0.148 0.000 0.987 172 E CA 1.970 58.347 56.400 -0.040 0.000 0.799 172 E CB -0.892 28.808 29.700 -0.001 0.000 0.752 172 E HN 0.473 nan 8.360 nan 0.000 0.449 173 K N -0.629 119.635 120.400 -0.227 0.000 2.155 173 K HA 0.342 4.662 4.320 -0.000 0.000 0.203 173 K C 0.851 176.926 176.600 -0.875 0.000 1.052 173 K CA 1.106 57.051 56.287 -0.570 0.000 0.948 173 K CB -0.193 31.803 32.500 -0.841 0.000 0.728 173 K HN 0.448 nan 8.250 nan 0.000 0.448 174 F N 0.000 119.627 119.950 -0.539 0.000 2.286 174 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 174 F CA 0.000 57.690 58.000 -0.517 0.000 1.383 174 F CB 0.000 38.487 39.000 -0.855 0.000 1.145 174 F HN 0.000 nan 8.300 nan 0.000 0.574