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 1ilk_1_A DATA FIRST_RESID 10 DATA SEQUENCE NScTHFPGNL PNMLRDLRDA FSRVKTFFQM KDQLDNLLLK ESLLEDFKGY DATA SEQUENCE LGcQALSEMI QFYLEEVMPQ AENQDPDIKA HVNSLGENLK TLRLRLRRcH DATA SEQUENCE RFLPcENKSK AVEQVKNAFN KLQEKGIYKA MSEFDIFINY IEAYMTMKIR DATA SEQUENCE N 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.495 175.510 -0.026 0.000 1.280 10 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 10 N CB 0.000 38.472 38.487 -0.024 0.000 1.341 11 S N -0.341 115.330 115.700 -0.048 0.000 2.470 11 S HA 0.060 4.530 4.470 -0.001 0.000 0.225 11 S C 1.326 175.891 174.600 -0.060 0.000 1.006 11 S CA 0.417 58.590 58.200 -0.045 0.000 0.934 11 S CB 0.138 63.294 63.200 -0.074 0.000 0.778 11 S HN 0.413 nan 8.310 nan 0.000 0.517 12 c N 3.390 121.930 118.600 -0.101 0.000 2.589 12 c HA 0.291 4.861 4.570 -0.001 0.000 0.307 12 c C 1.396 175.491 174.090 0.008 0.000 1.328 12 c CA -1.079 55.178 56.329 -0.121 0.000 1.742 12 c CB -2.123 40.228 42.510 -0.265 0.000 2.037 12 c HN 0.600 nan 8.230 nan 0.000 0.592 13 T N -2.020 112.526 114.554 -0.013 0.000 2.882 13 T HA 0.262 4.611 4.350 -0.001 0.000 0.287 13 T C 0.642 175.286 174.700 -0.093 0.000 1.014 13 T CA 0.186 62.208 62.100 -0.129 0.000 1.049 13 T CB 0.337 69.053 68.868 -0.252 0.000 1.001 13 T HN 0.575 nan 8.240 nan 0.000 0.525 14 H N -1.590 117.529 119.070 0.082 0.000 3.047 14 H HA -0.177 4.378 4.556 -0.001 0.000 0.263 14 H C -0.476 174.911 175.328 0.099 0.000 1.168 14 H CA 1.008 57.096 56.048 0.066 0.000 1.152 14 H CB -1.932 27.857 29.762 0.045 0.000 1.278 14 H HN 0.701 nan 8.280 nan 0.000 0.339 15 F N 3.226 123.181 119.950 0.009 0.000 2.480 15 F HA 0.479 5.006 4.527 -0.001 0.000 0.329 15 F C -1.638 174.128 175.800 -0.056 0.000 1.091 15 F CA -2.109 55.873 58.000 -0.031 0.000 0.972 15 F CB 1.367 40.333 39.000 -0.056 0.000 1.150 15 F HN -0.271 nan 8.300 nan 0.000 0.467 16 P HA 0.191 nan 4.420 nan 0.000 0.262 16 P C 1.161 178.211 177.300 -0.416 0.000 1.304 16 P CA 0.375 62.822 63.100 -1.089 0.000 0.859 16 P CB 0.222 31.309 31.700 -1.021 0.000 1.310 17 G N 2.385 111.077 108.800 -0.180 0.000 2.499 17 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.221 17 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.221 17 G C 1.224 176.095 174.900 -0.047 0.000 1.109 17 G CA 0.902 45.956 45.100 -0.077 0.000 0.749 17 G HN 0.597 nan 8.290 nan 0.000 0.568 18 N N -0.514 118.168 118.700 -0.029 0.000 2.398 18 N HA 0.201 4.941 4.740 -0.001 0.000 0.188 18 N C 1.865 177.365 175.510 -0.016 0.000 1.122 18 N CA -0.157 52.891 53.050 -0.003 0.000 0.866 18 N CB -0.125 38.390 38.487 0.046 0.000 0.970 18 N HN 0.278 nan 8.380 nan 0.000 0.462 19 L N 0.203 121.388 121.223 -0.062 0.000 2.046 19 L HA -0.024 4.316 4.340 -0.001 0.000 0.208 19 L C -0.475 176.391 176.870 -0.006 0.000 1.077 19 L CA 1.452 56.270 54.840 -0.036 0.000 0.747 19 L CB -1.247 40.765 42.059 -0.079 0.000 0.896 19 L HN 0.235 nan 8.230 nan 0.000 0.432 20 P HA -0.105 nan 4.420 nan 0.000 0.218 20 P C 0.882 178.183 177.300 0.003 0.000 1.149 20 P CA 1.305 64.405 63.100 -0.001 0.000 0.817 20 P CB -0.047 31.649 31.700 -0.007 0.000 0.785 21 N N -1.310 117.390 118.700 -0.001 0.000 2.188 21 N HA -0.057 4.683 4.740 -0.001 0.000 0.184 21 N C 1.702 177.217 175.510 0.009 0.000 1.018 21 N CA 1.184 54.234 53.050 0.001 0.000 0.858 21 N CB -0.512 37.970 38.487 -0.008 0.000 0.989 21 N HN 0.085 nan 8.380 nan 0.000 0.426 22 M N -0.224 119.384 119.600 0.013 0.000 2.117 22 M HA -0.110 4.369 4.480 -0.001 0.000 0.262 22 M C 1.312 177.626 176.300 0.022 0.000 1.065 22 M CA 1.117 56.429 55.300 0.021 0.000 1.114 22 M CB -0.395 32.224 32.600 0.031 0.000 1.361 22 M HN 0.133 nan 8.290 nan 0.000 0.408 23 L N 0.454 121.690 121.223 0.021 0.000 2.083 23 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 23 L C 2.608 179.492 176.870 0.024 0.000 1.083 23 L CA 1.803 56.655 54.840 0.021 0.000 0.752 23 L CB -1.195 40.877 42.059 0.021 0.000 0.899 23 L HN 0.314 nan 8.230 nan 0.000 0.433 24 R N -0.337 120.177 120.500 0.023 0.000 2.081 24 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 24 R C 1.788 178.108 176.300 0.033 0.000 1.131 24 R CA 1.732 57.848 56.100 0.026 0.000 0.960 24 R CB -0.215 30.096 30.300 0.018 0.000 0.856 24 R HN 0.257 nan 8.270 nan 0.000 0.436 25 D N 0.388 120.805 120.400 0.029 0.000 2.149 25 D HA -0.098 4.541 4.640 -0.001 0.000 0.201 25 D C 1.943 178.271 176.300 0.046 0.000 0.972 25 D CA 0.910 54.930 54.000 0.033 0.000 0.835 25 D CB -0.084 40.732 40.800 0.026 0.000 0.966 25 D HN 0.251 nan 8.370 nan 0.000 0.476 26 L N 0.195 121.442 121.223 0.040 0.000 2.046 26 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 26 L C 2.484 179.402 176.870 0.080 0.000 1.077 26 L CA 1.005 55.871 54.840 0.043 0.000 0.747 26 L CB -0.060 42.005 42.059 0.010 0.000 0.896 26 L HN -0.063 nan 8.230 nan 0.000 0.432 27 R N 0.084 120.632 120.500 0.080 0.000 2.115 27 R HA -0.139 4.200 4.340 -0.001 0.000 0.230 27 R C 1.798 178.187 176.300 0.148 0.000 1.111 27 R CA 1.262 57.441 56.100 0.131 0.000 0.976 27 R CB -0.295 30.056 30.300 0.086 0.000 0.870 27 R HN 0.347 nan 8.270 nan 0.000 0.445 28 D N -0.536 119.921 120.400 0.094 0.000 2.162 28 D HA -0.022 4.618 4.640 -0.001 0.000 0.203 28 D C 1.618 177.968 176.300 0.084 0.000 0.967 28 D CA 1.343 55.387 54.000 0.073 0.000 0.840 28 D CB -0.189 40.640 40.800 0.048 0.000 0.972 28 D HN 0.265 nan 8.370 nan 0.000 0.482 29 A N 0.622 123.504 122.820 0.104 0.000 1.933 29 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 29 A C 2.010 179.697 177.584 0.172 0.000 1.175 29 A CA 0.852 52.961 52.037 0.119 0.000 0.628 29 A CB -0.867 18.199 19.000 0.109 0.000 0.814 29 A HN 0.231 nan 8.150 nan 0.000 0.444 30 F N 1.271 121.240 119.950 0.032 0.000 2.186 30 F HA -0.091 4.436 4.527 -0.001 0.000 0.299 30 F C 2.439 178.271 175.800 0.054 0.000 1.090 30 F CA 1.466 59.490 58.000 0.040 0.000 1.307 30 F CB -0.669 38.342 39.000 0.017 0.000 1.019 30 F HN 0.183 nan 8.300 nan 0.000 0.489 31 S N 0.426 116.070 115.700 -0.094 0.000 2.402 31 S HA -0.213 4.256 4.470 -0.001 0.000 0.233 31 S C 1.866 176.346 174.600 -0.200 0.000 1.030 31 S CA 1.295 59.372 58.200 -0.206 0.000 1.003 31 S CB -0.385 62.783 63.200 -0.055 0.000 0.813 31 S HN 0.426 nan 8.310 nan 0.000 0.477 32 R N 0.551 120.972 120.500 -0.132 0.000 2.313 32 R HA 0.054 4.393 4.340 -0.001 0.000 0.199 32 R C 1.373 177.556 176.300 -0.195 0.000 0.958 32 R CA 0.783 56.775 56.100 -0.180 0.000 1.047 32 R CB 0.077 30.280 30.300 -0.161 0.000 0.955 32 R HN 0.487 nan 8.270 nan 0.000 0.481 33 V N -4.324 115.516 119.914 -0.124 0.000 3.411 33 V HA 0.159 4.278 4.120 -0.001 0.000 0.287 33 V C 1.757 177.878 176.094 0.044 0.000 1.543 33 V CA -0.210 62.119 62.300 0.050 0.000 1.028 33 V CB 0.338 32.363 31.823 0.337 0.000 0.840 33 V HN -0.045 nan 8.190 nan 0.000 0.435 34 K N 2.312 122.499 120.400 -0.354 0.000 2.009 34 K HA -0.205 4.114 4.320 -0.001 0.000 0.210 34 K C 2.234 178.778 176.600 -0.093 0.000 1.049 34 K CA 2.710 58.728 56.287 -0.449 0.000 0.929 34 K CB -0.500 31.571 32.500 -0.715 0.000 0.714 34 K HN 0.737 nan 8.250 nan 0.000 0.440 35 T N -1.018 113.481 114.554 -0.092 0.000 2.788 35 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 35 T C 1.772 176.446 174.700 -0.043 0.000 1.044 35 T CA 1.199 63.270 62.100 -0.048 0.000 1.139 35 T CB -0.613 68.222 68.868 -0.054 0.000 0.867 35 T HN 0.313 nan 8.240 nan 0.000 0.454 36 F N 1.556 121.387 119.950 -0.198 0.000 2.102 36 F HA 0.042 4.568 4.527 -0.001 0.000 0.298 36 F C 1.737 177.303 175.800 -0.390 0.000 1.105 36 F CA 1.018 58.815 58.000 -0.340 0.000 1.239 36 F CB -0.463 38.239 39.000 -0.497 0.000 0.991 36 F HN 0.109 nan 8.300 nan 0.000 0.474 37 F N 0.622 120.601 119.950 0.047 0.000 2.163 37 F HA -0.112 4.414 4.527 -0.001 0.000 0.297 37 F C 2.569 178.351 175.800 -0.031 0.000 1.094 37 F CA 1.389 59.400 58.000 0.017 0.000 1.290 37 F CB -1.194 37.912 39.000 0.176 0.000 1.017 37 F HN -0.001 nan 8.300 nan 0.000 0.483 38 Q N -0.485 119.395 119.800 0.134 0.000 2.170 38 Q HA -0.206 4.133 4.340 -0.001 0.000 0.203 38 Q C 2.250 178.240 176.000 -0.016 0.000 0.976 38 Q CA 1.376 57.221 55.803 0.070 0.000 0.858 38 Q CB -0.231 28.534 28.738 0.045 0.000 0.907 38 Q HN 0.471 nan 8.270 nan 0.000 0.433 39 M N -0.036 119.501 119.600 -0.105 0.000 2.156 39 M HA -0.123 4.357 4.480 -0.001 0.000 0.264 39 M C 1.743 177.943 176.300 -0.167 0.000 1.067 39 M CA 1.057 56.270 55.300 -0.144 0.000 1.131 39 M CB 0.113 32.584 32.600 -0.216 0.000 1.368 39 M HN -0.054 nan 8.290 nan 0.000 0.416 40 K N 0.109 120.354 120.400 -0.258 0.000 2.217 40 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 40 K C 0.245 176.811 176.600 -0.057 0.000 1.051 40 K CA 0.721 56.882 56.287 -0.209 0.000 0.952 40 K CB -0.694 31.625 32.500 -0.301 0.000 0.736 40 K HN 0.246 nan 8.250 nan 0.000 0.453 41 D N 1.577 121.980 120.400 0.004 0.000 2.325 41 D HA 0.017 4.656 4.640 -0.001 0.000 0.251 41 D C 0.155 176.464 176.300 0.015 0.000 1.196 41 D CA 0.153 54.176 54.000 0.040 0.000 0.866 41 D CB 0.751 41.600 40.800 0.081 0.000 1.101 41 D HN -0.104 nan 8.370 nan 0.000 0.476 42 Q N 3.281 123.086 119.800 0.009 0.000 2.172 42 Q HA 0.223 4.562 4.340 -0.001 0.000 0.217 42 Q C -0.241 175.765 176.000 0.010 0.000 0.832 42 Q CA -0.188 55.617 55.803 0.002 0.000 1.010 42 Q CB 0.774 29.509 28.738 -0.006 0.000 1.133 42 Q HN 0.519 nan 8.270 nan 0.000 0.489 43 L N 1.128 122.362 121.223 0.018 0.000 2.334 43 L HA 0.278 4.618 4.340 -0.001 0.000 0.272 43 L C 0.739 177.621 176.870 0.021 0.000 1.020 43 L CA -0.492 54.359 54.840 0.018 0.000 0.812 43 L CB 1.194 43.266 42.059 0.021 0.000 1.264 43 L HN 0.015 nan 8.230 nan 0.000 0.439 44 D N -0.638 119.772 120.400 0.017 0.000 2.395 44 D HA 0.002 4.641 4.640 -0.001 0.000 0.213 44 D C 0.143 176.453 176.300 0.016 0.000 1.110 44 D CA -0.350 53.661 54.000 0.017 0.000 0.835 44 D CB -0.311 40.497 40.800 0.013 0.000 0.965 44 D HN 0.615 nan 8.370 nan 0.000 0.505 45 N N 0.102 118.812 118.700 0.016 0.000 2.483 45 N HA 0.282 5.021 4.740 -0.001 0.000 0.269 45 N C -0.579 174.941 175.510 0.016 0.000 1.209 45 N CA -0.902 52.156 53.050 0.013 0.000 0.969 45 N CB 1.064 39.556 38.487 0.009 0.000 1.173 45 N HN 0.011 nan 8.380 nan 0.000 0.475 46 L N 1.327 122.557 121.223 0.010 0.000 2.275 46 L HA 0.309 4.648 4.340 -0.001 0.000 0.288 46 L C 0.274 177.147 176.870 0.006 0.000 1.046 46 L CA -0.290 54.556 54.840 0.011 0.000 0.805 46 L CB 0.937 42.997 42.059 0.002 0.000 1.193 46 L HN 0.825 nan 8.230 nan 0.000 0.426 47 L N 4.183 125.416 121.223 0.015 0.000 2.145 47 L HA 0.190 4.530 4.340 -0.001 0.000 0.201 47 L C 0.537 177.404 176.870 -0.005 0.000 1.075 47 L CA 0.371 55.217 54.840 0.010 0.000 0.773 47 L CB 0.217 42.296 42.059 0.033 0.000 0.936 47 L HN 0.532 nan 8.230 nan 0.000 0.451 48 L N 2.940 124.166 121.223 0.005 0.000 2.395 48 L HA 0.112 4.451 4.340 -0.001 0.000 0.268 48 L C 0.000 176.840 176.870 -0.050 0.000 1.223 48 L CA -0.362 54.466 54.840 -0.021 0.000 1.093 48 L CB -0.077 41.983 42.059 0.002 0.000 1.349 48 L HN 0.072 nan 8.230 nan 0.000 0.427 49 K N 1.575 121.941 120.400 -0.057 0.000 2.336 49 K HA -0.046 4.274 4.320 -0.001 0.000 0.262 49 K C 1.169 177.718 176.600 -0.085 0.000 0.992 49 K CA -0.052 56.200 56.287 -0.059 0.000 0.927 49 K CB 0.806 33.273 32.500 -0.055 0.000 0.956 49 K HN 0.353 nan 8.250 nan 0.000 0.495 50 E N 1.184 121.340 120.200 -0.073 0.000 2.338 50 E HA -0.129 4.220 4.350 -0.001 0.000 0.197 50 E C 0.971 177.512 176.600 -0.097 0.000 1.007 50 E CA 0.848 57.196 56.400 -0.087 0.000 0.849 50 E CB 0.293 29.958 29.700 -0.058 0.000 0.774 50 E HN 0.559 nan 8.360 nan 0.000 0.506 51 S N 0.232 115.883 115.700 -0.082 0.000 2.474 51 S HA -0.137 4.332 4.470 -0.001 0.000 0.235 51 S C 1.928 176.465 174.600 -0.105 0.000 0.997 51 S CA 0.429 58.585 58.200 -0.072 0.000 0.949 51 S CB -0.182 62.987 63.200 -0.051 0.000 0.766 51 S HN 0.199 nan 8.310 nan 0.000 0.517 52 L N 0.947 122.072 121.223 -0.163 0.000 2.093 52 L HA 0.203 4.543 4.340 -0.001 0.000 0.208 52 L C 2.114 178.725 176.870 -0.431 0.000 1.085 52 L CA 1.208 55.893 54.840 -0.258 0.000 0.755 52 L CB -0.719 41.173 42.059 -0.279 0.000 0.904 52 L HN 0.361 nan 8.230 nan 0.000 0.435 53 L N -0.427 120.568 121.223 -0.381 0.000 2.141 53 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 53 L C 2.305 179.103 176.870 -0.120 0.000 1.094 53 L CA 1.671 56.316 54.840 -0.325 0.000 0.763 53 L CB -0.653 41.291 42.059 -0.190 0.000 0.908 53 L HN 0.394 nan 8.230 nan 0.000 0.437 54 E N -0.708 119.446 120.200 -0.077 0.000 2.072 54 E HA -0.208 4.142 4.350 -0.001 0.000 0.191 54 E C 1.664 178.279 176.600 0.026 0.000 0.985 54 E CA 1.232 57.624 56.400 -0.013 0.000 0.801 54 E CB -0.134 29.558 29.700 -0.012 0.000 0.750 54 E HN 0.520 nan 8.360 nan 0.000 0.452 55 D N 0.128 120.541 120.400 0.022 0.000 2.178 55 D HA -0.115 4.524 4.640 -0.001 0.000 0.202 55 D C 1.489 177.892 176.300 0.171 0.000 0.974 55 D CA 0.705 54.741 54.000 0.061 0.000 0.841 55 D CB -0.140 40.689 40.800 0.049 0.000 0.953 55 D HN 0.080 nan 8.370 nan 0.000 0.478 56 F N 0.902 120.826 119.950 -0.043 0.000 2.293 56 F HA -0.013 4.513 4.527 -0.001 0.000 0.300 56 F C 2.052 177.833 175.800 -0.032 0.000 1.086 56 F CA 0.797 58.776 58.000 -0.036 0.000 1.375 56 F CB -0.282 38.706 39.000 -0.021 0.000 1.045 56 F HN -0.061 nan 8.300 nan 0.000 0.516 57 K N -0.853 119.640 120.400 0.155 0.000 2.379 57 K HA 0.195 4.514 4.320 -0.001 0.000 0.194 57 K C 1.382 178.019 176.600 0.061 0.000 1.031 57 K CA 0.333 56.670 56.287 0.084 0.000 1.037 57 K CB 0.074 32.611 32.500 0.061 0.000 0.824 57 K HN 0.214 nan 8.250 nan 0.000 0.516 58 G N -0.493 108.343 108.800 0.061 0.000 2.795 58 G HA2 0.063 4.022 3.960 -0.001 0.000 0.267 58 G HA3 0.063 4.022 3.960 -0.001 0.000 0.267 58 G C 0.341 175.282 174.900 0.068 0.000 1.362 58 G CA -0.435 44.716 45.100 0.086 0.000 1.048 58 G HN 0.232 nan 8.290 nan 0.000 0.547 59 Y N -1.242 119.067 120.300 0.015 0.000 2.384 59 Y HA 0.135 4.684 4.550 -0.001 0.000 0.289 59 Y C 1.582 177.489 175.900 0.012 0.000 1.152 59 Y CA 1.002 59.107 58.100 0.009 0.000 1.258 59 Y CB -0.178 38.287 38.460 0.008 0.000 0.979 59 Y HN 0.081 nan 8.280 nan 0.000 0.549 60 L N 0.655 121.504 121.223 -0.624 0.000 2.769 60 L HA 0.326 4.665 4.340 -0.001 0.000 0.240 60 L C 2.219 178.958 176.870 -0.218 0.000 1.163 60 L CA 0.335 54.867 54.840 -0.514 0.000 0.962 60 L CB -0.192 41.487 42.059 -0.633 0.000 1.258 60 L HN 0.481 nan 8.230 nan 0.000 0.513 61 G N -0.191 108.529 108.800 -0.134 0.000 2.440 61 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.218 61 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.218 61 G C 1.698 176.482 174.900 -0.195 0.000 1.154 61 G CA 1.069 46.112 45.100 -0.094 0.000 0.767 61 G HN 0.483 nan 8.290 nan 0.000 0.552 62 c N -0.020 118.493 118.600 -0.146 0.000 2.432 62 c HA -0.029 4.540 4.570 -0.001 0.000 0.277 62 c C 2.918 176.926 174.090 -0.136 0.000 1.249 62 c CA 1.678 57.921 56.329 -0.142 0.000 1.725 62 c CB -0.954 41.510 42.510 -0.076 0.000 2.028 62 c HN 0.551 nan 8.230 nan 0.000 0.477 63 Q N 0.297 120.035 119.800 -0.105 0.000 2.124 63 Q HA -0.074 4.265 4.340 -0.001 0.000 0.202 63 Q C 2.416 178.374 176.000 -0.069 0.000 0.977 63 Q CA 2.066 57.823 55.803 -0.076 0.000 0.850 63 Q CB -0.279 28.413 28.738 -0.076 0.000 0.901 63 Q HN 0.808 nan 8.270 nan 0.000 0.429 64 A N 0.200 122.974 122.820 -0.076 0.000 1.897 64 A HA -0.136 4.183 4.320 -0.001 0.000 0.215 64 A C 1.955 179.510 177.584 -0.048 0.000 1.181 64 A CA 1.127 53.174 52.037 0.016 0.000 0.620 64 A CB -0.589 18.513 19.000 0.171 0.000 0.821 64 A HN 0.388 nan 8.150 nan 0.000 0.443 65 L N -0.085 120.890 121.223 -0.413 0.000 2.056 65 L HA -0.063 4.277 4.340 -0.001 0.000 0.207 65 L C 2.525 179.306 176.870 -0.149 0.000 1.078 65 L CA 2.579 57.088 54.840 -0.551 0.000 0.749 65 L CB -0.836 40.722 42.059 -0.836 0.000 0.901 65 L HN 0.355 nan 8.230 nan 0.000 0.433 66 S N -0.656 114.975 115.700 -0.116 0.000 2.353 66 S HA -0.310 4.159 4.470 -0.001 0.000 0.222 66 S C 2.107 176.720 174.600 0.021 0.000 1.035 66 S CA 1.783 59.962 58.200 -0.035 0.000 1.025 66 S CB -0.526 62.651 63.200 -0.038 0.000 0.902 66 S HN 0.676 nan 8.310 nan 0.000 0.440 67 E N -0.672 119.543 120.200 0.025 0.000 2.204 67 E HA -0.100 4.249 4.350 -0.001 0.000 0.194 67 E C 2.016 178.693 176.600 0.128 0.000 0.989 67 E CA 0.992 57.428 56.400 0.060 0.000 0.824 67 E CB -0.067 29.649 29.700 0.027 0.000 0.756 67 E HN 0.466 nan 8.360 nan 0.000 0.477 68 M N 0.183 119.880 119.600 0.162 0.000 2.288 68 M HA -0.041 4.439 4.480 -0.001 0.000 0.266 68 M C 2.189 178.711 176.300 0.370 0.000 1.072 68 M CA 0.895 56.372 55.300 0.294 0.000 1.132 68 M CB -0.390 32.429 32.600 0.365 0.000 1.386 68 M HN 0.230 nan 8.290 nan 0.000 0.432 69 I N -0.087 120.615 120.570 0.221 0.000 2.252 69 I HA -0.334 3.835 4.170 -0.001 0.000 0.245 69 I C 2.604 178.828 176.117 0.178 0.000 1.102 69 I CA 1.295 62.703 61.300 0.180 0.000 1.385 69 I CB -0.360 37.690 38.000 0.083 0.000 1.064 69 I HN 0.403 nan 8.210 nan 0.000 0.414 70 Q N 0.676 120.566 119.800 0.150 0.000 2.124 70 Q HA -0.267 4.072 4.340 -0.001 0.000 0.202 70 Q C 2.268 178.363 176.000 0.159 0.000 0.977 70 Q CA 1.825 57.702 55.803 0.123 0.000 0.850 70 Q CB -0.212 28.585 28.738 0.097 0.000 0.901 70 Q HN 0.463 nan 8.270 nan 0.000 0.429 71 F N 0.031 120.004 119.950 0.039 0.000 2.134 71 F HA -0.209 4.317 4.527 -0.001 0.000 0.299 71 F C 1.366 177.136 175.800 -0.050 0.000 1.097 71 F CA 1.452 59.437 58.000 -0.024 0.000 1.264 71 F CB -0.430 38.533 39.000 -0.061 0.000 1.001 71 F HN 0.111 nan 8.300 nan 0.000 0.479 72 Y N 0.137 120.359 120.300 -0.131 0.000 2.263 72 Y HA -0.103 4.446 4.550 -0.001 0.000 0.292 72 Y C 2.308 178.102 175.900 -0.177 0.000 1.130 72 Y CA 1.601 59.541 58.100 -0.268 0.000 1.179 72 Y CB -0.432 37.965 38.460 -0.105 0.000 0.998 72 Y HN 0.041 nan 8.280 nan 0.000 0.532 73 L N -0.629 120.636 121.223 0.070 0.000 2.109 73 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 73 L C 1.645 178.509 176.870 -0.009 0.000 1.086 73 L CA 1.506 56.365 54.840 0.032 0.000 0.760 73 L CB -0.220 41.865 42.059 0.042 0.000 0.910 73 L HN 0.255 nan 8.230 nan 0.000 0.437 74 E N -1.123 119.062 120.200 -0.025 0.000 2.447 74 E HA -0.017 4.332 4.350 -0.001 0.000 0.204 74 E C 1.396 177.952 176.600 -0.074 0.000 0.977 74 E CA 0.169 56.552 56.400 -0.029 0.000 0.950 74 E CB 0.554 30.256 29.700 0.003 0.000 0.975 74 E HN 0.436 nan 8.360 nan 0.000 0.496 75 E N -0.134 119.960 120.200 -0.176 0.000 2.367 75 E HA 0.027 4.376 4.350 -0.001 0.000 0.204 75 E C 1.804 178.199 176.600 -0.342 0.000 0.840 75 E CA 0.149 56.411 56.400 -0.229 0.000 1.051 75 E CB 0.875 30.439 29.700 -0.226 0.000 1.051 75 E HN -0.068 nan 8.360 nan 0.000 0.509 76 V N 0.910 120.512 119.914 -0.521 0.000 2.341 76 V HA -0.128 3.991 4.120 -0.001 0.000 0.240 76 V C 2.198 178.183 176.094 -0.181 0.000 1.035 76 V CA 1.286 63.333 62.300 -0.422 0.000 1.033 76 V CB -0.336 31.101 31.823 -0.643 0.000 0.678 76 V HN 0.216 nan 8.190 nan 0.000 0.464 77 M N 0.262 119.802 119.600 -0.100 0.000 2.149 77 M HA -0.122 4.357 4.480 -0.001 0.000 0.261 77 M C -0.299 175.994 176.300 -0.011 0.000 1.064 77 M CA 2.278 57.563 55.300 -0.025 0.000 1.102 77 M CB -1.477 31.133 32.600 0.017 0.000 1.369 77 M HN 0.295 nan 8.290 nan 0.000 0.408 78 P HA -0.136 nan 4.420 nan 0.000 0.220 78 P C 1.113 178.416 177.300 0.003 0.000 1.148 78 P CA 1.080 64.176 63.100 -0.008 0.000 0.803 78 P CB -0.113 31.577 31.700 -0.017 0.000 0.782 79 Q N -1.128 118.668 119.800 -0.007 0.000 2.297 79 Q HA 0.150 4.490 4.340 -0.001 0.000 0.203 79 Q C 2.093 178.132 176.000 0.065 0.000 0.931 79 Q CA 1.046 56.860 55.803 0.019 0.000 0.885 79 Q CB -0.486 28.253 28.738 0.003 0.000 0.991 79 Q HN 0.188 nan 8.270 nan 0.000 0.498 80 A N 2.230 125.089 122.820 0.066 0.000 2.014 80 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 80 A C 2.007 179.726 177.584 0.225 0.000 1.163 80 A CA 1.330 53.471 52.037 0.173 0.000 0.652 80 A CB -0.359 18.673 19.000 0.053 0.000 0.808 80 A HN 0.513 nan 8.150 nan 0.000 0.449 81 E N -0.060 120.214 120.200 0.123 0.000 2.204 81 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 81 E C 0.751 177.391 176.600 0.066 0.000 0.989 81 E CA 1.221 57.678 56.400 0.095 0.000 0.824 81 E CB -0.346 29.385 29.700 0.052 0.000 0.756 81 E HN 0.473 nan 8.360 nan 0.000 0.477 82 N N 0.387 119.129 118.700 0.071 0.000 2.322 82 N HA -0.011 4.729 4.740 -0.001 0.000 0.194 82 N C 1.113 176.667 175.510 0.074 0.000 1.126 82 N CA 0.189 53.271 53.050 0.053 0.000 0.845 82 N CB 0.357 38.873 38.487 0.048 0.000 0.976 82 N HN 0.184 nan 8.380 nan 0.000 0.475 83 Q N 0.597 120.471 119.800 0.124 0.000 2.224 83 Q HA -0.033 4.307 4.340 -0.001 0.000 0.203 83 Q C -0.210 175.851 176.000 0.103 0.000 0.970 83 Q CA 1.200 57.112 55.803 0.181 0.000 0.865 83 Q CB 0.060 29.027 28.738 0.382 0.000 0.922 83 Q HN 0.343 nan 8.270 nan 0.000 0.445 84 D N -2.156 118.218 120.400 -0.042 0.000 2.795 84 D HA 0.104 4.744 4.640 -0.001 0.000 0.206 84 D C -2.164 174.060 176.300 -0.126 0.000 1.278 84 D CA -1.199 52.731 54.000 -0.117 0.000 0.839 84 D CB 1.403 42.006 40.800 -0.329 0.000 1.700 84 D HN -0.273 nan 8.370 nan 0.000 0.549 85 P HA -0.176 nan 4.420 nan 0.000 0.218 85 P C 0.467 177.729 177.300 -0.065 0.000 1.154 85 P CA 1.105 64.174 63.100 -0.051 0.000 0.872 85 P CB 0.336 32.017 31.700 -0.032 0.000 0.790 86 D N -0.779 119.569 120.400 -0.087 0.000 2.363 86 D HA -0.005 4.634 4.640 -0.001 0.000 0.226 86 D C 1.530 177.823 176.300 -0.011 0.000 1.020 86 D CA 0.518 54.487 54.000 -0.053 0.000 0.892 86 D CB 0.013 40.781 40.800 -0.052 0.000 0.900 86 D HN 0.358 nan 8.370 nan 0.000 0.531 87 I N -2.813 117.695 120.570 -0.104 0.000 4.227 87 I HA 0.186 4.355 4.170 -0.001 0.000 0.334 87 I C 1.783 177.918 176.117 0.031 0.000 1.341 87 I CA -0.277 61.011 61.300 -0.019 0.000 1.123 87 I CB 0.048 37.851 38.000 -0.329 0.000 1.097 87 I HN -0.312 nan 8.210 nan 0.000 0.399 88 K N 2.291 122.675 120.400 -0.027 0.000 2.074 88 K HA -0.150 4.170 4.320 -0.001 0.000 0.209 88 K C 2.097 178.674 176.600 -0.039 0.000 1.048 88 K CA 1.990 58.268 56.287 -0.015 0.000 0.926 88 K CB -0.154 32.331 32.500 -0.026 0.000 0.713 88 K HN 0.480 nan 8.250 nan 0.000 0.444 89 A N 0.483 123.226 122.820 -0.129 0.000 1.968 89 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 89 A C 1.708 179.144 177.584 -0.247 0.000 1.169 89 A CA 1.050 52.962 52.037 -0.208 0.000 0.638 89 A CB -0.600 18.229 19.000 -0.285 0.000 0.812 89 A HN 0.414 nan 8.150 nan 0.000 0.446 90 H N -0.879 118.190 119.070 -0.001 0.000 2.428 90 H HA -0.017 4.538 4.556 -0.001 0.000 0.296 90 H C 2.220 177.581 175.328 0.054 0.000 1.062 90 H CA 1.564 57.624 56.048 0.021 0.000 1.350 90 H CB -0.304 29.466 29.762 0.012 0.000 1.403 90 H HN 0.307 nan 8.280 nan 0.000 0.533 91 V N 1.617 121.638 119.914 0.178 0.000 2.358 91 V HA -0.207 3.913 4.120 -0.001 0.000 0.246 91 V C 1.939 178.082 176.094 0.083 0.000 1.047 91 V CA 1.539 63.930 62.300 0.151 0.000 1.035 91 V CB -0.482 31.433 31.823 0.154 0.000 0.658 91 V HN 0.482 nan 8.190 nan 0.000 0.452 92 N N -0.270 118.456 118.700 0.044 0.000 2.289 92 N HA -0.145 4.595 4.740 -0.001 0.000 0.184 92 N C 1.937 177.456 175.510 0.015 0.000 1.016 92 N CA 1.325 54.386 53.050 0.017 0.000 0.872 92 N CB -0.062 38.420 38.487 -0.008 0.000 0.973 92 N HN 0.346 nan 8.380 nan 0.000 0.433 93 S N 0.745 116.456 115.700 0.018 0.000 2.395 93 S HA -0.006 4.463 4.470 -0.001 0.000 0.225 93 S C 1.779 176.406 174.600 0.045 0.000 1.027 93 S CA 0.270 58.484 58.200 0.023 0.000 0.965 93 S CB -0.047 63.166 63.200 0.021 0.000 0.812 93 S HN 0.208 nan 8.310 nan 0.000 0.482 94 L N 2.201 123.466 121.223 0.070 0.000 2.056 94 L HA 0.081 4.420 4.340 -0.001 0.000 0.207 94 L C 2.194 179.085 176.870 0.034 0.000 1.078 94 L CA 1.859 56.741 54.840 0.070 0.000 0.749 94 L CB -1.232 40.893 42.059 0.111 0.000 0.901 94 L HN 0.308 nan 8.230 nan 0.000 0.433 95 G N -1.259 107.559 108.800 0.030 0.000 2.432 95 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.219 95 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.219 95 G C 1.444 176.354 174.900 0.016 0.000 1.135 95 G CA 0.572 45.684 45.100 0.020 0.000 0.767 95 G HN 0.401 nan 8.290 nan 0.000 0.550 96 E N 0.938 121.148 120.200 0.016 0.000 2.112 96 E HA -0.048 4.301 4.350 -0.001 0.000 0.190 96 E C 2.395 179.004 176.600 0.015 0.000 0.979 96 E CA 0.640 57.047 56.400 0.013 0.000 0.814 96 E CB -0.335 29.371 29.700 0.010 0.000 0.762 96 E HN 0.377 nan 8.360 nan 0.000 0.460 97 N N 0.900 119.611 118.700 0.019 0.000 2.166 97 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 97 N C 1.706 177.224 175.510 0.013 0.000 1.019 97 N CA 0.507 53.568 53.050 0.018 0.000 0.856 97 N CB -0.181 38.321 38.487 0.025 0.000 0.993 97 N HN 0.028 nan 8.380 nan 0.000 0.426 98 L N 1.267 122.493 121.223 0.006 0.000 2.056 98 L HA -0.069 4.270 4.340 -0.001 0.000 0.207 98 L C 1.513 178.390 176.870 0.011 0.000 1.078 98 L CA 1.744 56.584 54.840 -0.001 0.000 0.749 98 L CB -0.283 41.764 42.059 -0.020 0.000 0.901 98 L HN 0.032 nan 8.230 nan 0.000 0.433 99 K N -1.498 118.910 120.400 0.013 0.000 2.097 99 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 99 K C 1.900 178.507 176.600 0.013 0.000 1.050 99 K CA 1.646 57.941 56.287 0.014 0.000 0.938 99 K CB -0.426 32.081 32.500 0.012 0.000 0.718 99 K HN 0.326 nan 8.250 nan 0.000 0.442 100 T N 2.005 116.567 114.554 0.013 0.000 2.708 100 T HA -0.131 4.218 4.350 -0.001 0.000 0.266 100 T C 1.736 176.449 174.700 0.021 0.000 1.037 100 T CA 1.153 63.262 62.100 0.014 0.000 1.146 100 T CB -0.210 68.668 68.868 0.016 0.000 0.865 100 T HN 0.106 nan 8.240 nan 0.000 0.435 101 L N 1.452 122.690 121.223 0.025 0.000 2.046 101 L HA 0.015 4.354 4.340 -0.001 0.000 0.208 101 L C 2.501 179.395 176.870 0.040 0.000 1.077 101 L CA 1.753 56.615 54.840 0.038 0.000 0.747 101 L CB -0.583 41.497 42.059 0.035 0.000 0.896 101 L HN 0.058 nan 8.230 nan 0.000 0.432 102 R N -0.373 120.143 120.500 0.028 0.000 2.094 102 R HA -0.189 4.151 4.340 -0.001 0.000 0.239 102 R C 2.325 178.636 176.300 0.019 0.000 1.137 102 R CA 2.238 58.353 56.100 0.025 0.000 0.943 102 R CB -0.593 29.719 30.300 0.020 0.000 0.850 102 R HN 0.479 nan 8.270 nan 0.000 0.433 103 L N 0.079 121.307 121.223 0.008 0.000 2.079 103 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 103 L C 2.878 179.731 176.870 -0.028 0.000 1.081 103 L CA 1.590 56.424 54.840 -0.010 0.000 0.752 103 L CB -0.386 41.666 42.059 -0.012 0.000 0.896 103 L HN 0.278 nan 8.230 nan 0.000 0.433 104 R N 0.278 120.770 120.500 -0.014 0.000 2.066 104 R HA -0.119 4.220 4.340 -0.001 0.000 0.232 104 R C 2.312 178.579 176.300 -0.055 0.000 1.131 104 R CA 1.139 57.215 56.100 -0.040 0.000 0.955 104 R CB -0.144 30.179 30.300 0.038 0.000 0.851 104 R HN 0.249 nan 8.270 nan 0.000 0.432 105 L N 0.027 121.276 121.223 0.042 0.000 2.083 105 L HA -0.118 4.222 4.340 -0.001 0.000 0.209 105 L C 2.823 179.730 176.870 0.061 0.000 1.083 105 L CA 1.318 56.224 54.840 0.110 0.000 0.752 105 L CB -0.510 41.655 42.059 0.176 0.000 0.899 105 L HN 0.247 nan 8.230 nan 0.000 0.433 106 R N 0.778 121.287 120.500 0.014 0.000 2.062 106 R HA -0.128 4.212 4.340 -0.001 0.000 0.231 106 R C 2.435 178.703 176.300 -0.052 0.000 1.136 106 R CA 1.488 57.586 56.100 -0.003 0.000 0.948 106 R CB -0.016 30.278 30.300 -0.009 0.000 0.845 106 R HN 0.301 nan 8.270 nan 0.000 0.430 107 R N -1.043 119.396 120.500 -0.102 0.000 2.193 107 R HA 0.081 4.421 4.340 -0.001 0.000 0.213 107 R C 0.356 176.491 176.300 -0.276 0.000 1.055 107 R CA 0.311 56.316 56.100 -0.158 0.000 0.995 107 R CB 0.229 30.434 30.300 -0.158 0.000 0.893 107 R HN 0.123 nan 8.270 nan 0.000 0.459 108 c N 1.656 120.014 118.600 -0.404 0.000 2.251 108 c HA 0.298 4.868 4.570 -0.001 0.000 0.323 108 c C -0.028 173.773 174.090 -0.482 0.000 1.241 108 c CA -0.880 55.024 56.329 -0.708 0.000 1.601 108 c CB -0.295 41.317 42.510 -1.496 0.000 2.251 108 c HN 0.643 nan 8.230 nan 0.000 0.488 109 H N 2.823 121.764 119.070 -0.214 0.000 2.713 109 H HA -0.146 4.409 4.556 -0.001 0.000 0.311 109 H C 0.582 176.073 175.328 0.271 0.000 1.175 109 H CA 0.926 57.004 56.048 0.049 0.000 1.143 109 H CB -0.706 29.163 29.762 0.178 0.000 1.434 109 H HN 0.946 nan 8.280 nan 0.000 0.418 110 R N -2.522 118.100 120.500 0.202 0.000 3.416 110 R HA -0.201 4.139 4.340 -0.001 0.000 0.263 110 R C 0.464 176.975 176.300 0.352 0.000 1.053 110 R CA 0.987 57.217 56.100 0.217 0.000 0.705 110 R CB -3.101 27.291 30.300 0.154 0.000 1.124 110 R HN 0.304 nan 8.270 nan 0.000 0.444 111 F N -0.496 119.509 119.950 0.092 0.000 2.780 111 F HA 0.178 4.705 4.527 -0.001 0.000 0.299 111 F C 1.309 177.133 175.800 0.040 0.000 1.146 111 F CA 0.053 58.115 58.000 0.103 0.000 1.428 111 F CB 0.378 39.489 39.000 0.186 0.000 1.115 111 F HN 0.124 nan 8.300 nan 0.000 0.583 112 L N 1.414 122.742 121.223 0.174 0.000 2.574 112 L HA 0.393 4.732 4.340 -0.001 0.000 0.258 112 L C -1.864 175.032 176.870 0.043 0.000 1.520 112 L CA -1.316 53.566 54.840 0.071 0.000 0.775 112 L CB 0.530 42.625 42.059 0.061 0.000 1.028 112 L HN -0.299 nan 8.230 nan 0.000 0.516 113 P HA -0.137 nan 4.420 nan 0.000 0.220 113 P C 1.638 178.949 177.300 0.018 0.000 1.148 113 P CA 1.328 64.447 63.100 0.031 0.000 0.803 113 P CB -0.104 31.615 31.700 0.033 0.000 0.782 114 c N -1.193 117.412 118.600 0.007 0.000 2.437 114 c HA 0.114 4.683 4.570 -0.001 0.000 0.283 114 c C 2.090 176.181 174.090 0.002 0.000 1.424 114 c CA 0.054 56.385 56.329 0.003 0.000 1.782 114 c CB -1.867 40.635 42.510 -0.012 0.000 1.833 114 c HN 0.181 nan 8.230 nan 0.000 0.532 115 E N 0.965 121.167 120.200 0.003 0.000 2.474 115 E HA 0.108 4.457 4.350 -0.001 0.000 0.195 115 E C -0.052 176.548 176.600 0.001 0.000 1.039 115 E CA -0.223 56.178 56.400 0.002 0.000 0.881 115 E CB 0.060 29.761 29.700 0.002 0.000 0.970 115 E HN 0.773 nan 8.360 nan 0.000 0.486 116 N N 0.742 119.444 118.700 0.003 0.000 2.483 116 N HA 0.277 5.016 4.740 -0.001 0.000 0.269 116 N C -0.146 175.363 175.510 -0.002 0.000 1.209 116 N CA -0.044 53.005 53.050 -0.001 0.000 0.969 116 N CB 0.798 39.286 38.487 0.002 0.000 1.173 116 N HN -0.071 nan 8.380 nan 0.000 0.475 117 K N -0.058 120.338 120.400 -0.007 0.000 2.318 117 K HA 0.440 4.760 4.320 -0.001 0.000 0.249 117 K C -0.402 176.193 176.600 -0.009 0.000 0.942 117 K CA -0.865 55.417 56.287 -0.008 0.000 0.808 117 K CB 1.621 34.114 32.500 -0.010 0.000 1.189 117 K HN 0.536 nan 8.250 nan 0.000 0.428 118 S N 0.499 116.194 115.700 -0.009 0.000 2.505 118 S HA 0.421 4.890 4.470 -0.001 0.000 0.276 118 S C 1.456 176.048 174.600 -0.013 0.000 1.274 118 S CA 0.583 58.777 58.200 -0.010 0.000 1.053 118 S CB 0.559 63.753 63.200 -0.010 0.000 0.919 118 S HN 1.023 nan 8.310 nan 0.000 0.490 119 K N 3.892 124.284 120.400 -0.013 0.000 2.217 119 K HA 0.232 4.551 4.320 -0.001 0.000 0.202 119 K C 2.339 178.932 176.600 -0.011 0.000 1.051 119 K CA 1.439 57.718 56.287 -0.013 0.000 0.952 119 K CB -1.249 31.242 32.500 -0.014 0.000 0.736 119 K HN 0.998 nan 8.250 nan 0.000 0.453 120 A N 0.717 123.529 122.820 -0.014 0.000 1.902 120 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 120 A C 2.551 180.128 177.584 -0.011 0.000 1.181 120 A CA 1.765 53.794 52.037 -0.013 0.000 0.623 120 A CB -0.480 18.507 19.000 -0.023 0.000 0.818 120 A HN 0.283 nan 8.150 nan 0.000 0.443 121 V N -0.196 119.707 119.914 -0.018 0.000 2.307 121 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 121 V C 2.499 178.579 176.094 -0.023 0.000 1.045 121 V CA 2.261 64.544 62.300 -0.027 0.000 1.024 121 V CB -0.679 31.124 31.823 -0.033 0.000 0.651 121 V HN 0.750 nan 8.190 nan 0.000 0.449 122 E N -0.353 119.838 120.200 -0.015 0.000 2.110 122 E HA -0.271 4.078 4.350 -0.001 0.000 0.193 122 E C 2.280 178.882 176.600 0.002 0.000 0.988 122 E CA 1.291 57.686 56.400 -0.008 0.000 0.804 122 E CB -0.010 29.686 29.700 -0.007 0.000 0.745 122 E HN 0.672 nan 8.360 nan 0.000 0.458 123 Q N -0.345 119.457 119.800 0.003 0.000 2.079 123 Q HA -0.121 4.218 4.340 -0.001 0.000 0.200 123 Q C 2.250 178.264 176.000 0.024 0.000 0.974 123 Q CA 1.385 57.196 55.803 0.013 0.000 0.840 123 Q CB 0.155 28.899 28.738 0.010 0.000 0.898 123 Q HN 0.180 nan 8.270 nan 0.000 0.430 124 V N 1.101 121.026 119.914 0.018 0.000 2.407 124 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 124 V C 2.000 178.124 176.094 0.051 0.000 1.055 124 V CA 1.719 64.035 62.300 0.027 0.000 1.049 124 V CB -0.330 31.488 31.823 -0.009 0.000 0.662 124 V HN 0.288 nan 8.190 nan 0.000 0.455 125 K N -0.021 120.393 120.400 0.025 0.000 2.057 125 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 125 K C 2.081 178.759 176.600 0.130 0.000 1.050 125 K CA 1.686 58.007 56.287 0.055 0.000 0.935 125 K CB -0.250 32.253 32.500 0.005 0.000 0.715 125 K HN 0.427 nan 8.250 nan 0.000 0.439 126 N N 0.881 119.626 118.700 0.075 0.000 2.106 126 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 126 N C 1.574 177.125 175.510 0.068 0.000 1.029 126 N CA 1.522 54.609 53.050 0.062 0.000 0.848 126 N CB -0.094 38.413 38.487 0.033 0.000 1.007 126 N HN 0.160 nan 8.380 nan 0.000 0.423 127 A N -0.374 122.490 122.820 0.074 0.000 1.933 127 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 127 A C 2.148 179.783 177.584 0.086 0.000 1.175 127 A CA 1.222 53.298 52.037 0.065 0.000 0.628 127 A CB -1.144 17.896 19.000 0.067 0.000 0.814 127 A HN 0.527 nan 8.150 nan 0.000 0.444 128 F N 1.306 121.244 119.950 -0.019 0.000 2.102 128 F HA -0.180 4.347 4.527 -0.001 0.000 0.298 128 F C 2.046 177.827 175.800 -0.030 0.000 1.105 128 F CA 1.975 59.959 58.000 -0.027 0.000 1.239 128 F CB -0.279 38.699 39.000 -0.036 0.000 0.991 128 F HN 0.182 nan 8.300 nan 0.000 0.474 129 N N 0.988 119.691 118.700 0.005 0.000 2.120 129 N HA -0.196 4.543 4.740 -0.001 0.000 0.188 129 N C 1.967 177.382 175.510 -0.159 0.000 1.024 129 N CA 1.207 54.186 53.050 -0.119 0.000 0.852 129 N CB -0.442 38.067 38.487 0.037 0.000 1.003 129 N HN 0.360 nan 8.380 nan 0.000 0.424 130 K N 0.989 121.337 120.400 -0.086 0.000 2.063 130 K HA -0.043 4.277 4.320 -0.001 0.000 0.208 130 K C 1.933 178.469 176.600 -0.107 0.000 1.048 130 K CA 0.707 56.950 56.287 -0.074 0.000 0.928 130 K CB -0.175 32.304 32.500 -0.035 0.000 0.713 130 K HN 0.198 nan 8.250 nan 0.000 0.442 131 L N 1.030 122.168 121.223 -0.141 0.000 2.465 131 L HA -0.150 4.189 4.340 -0.001 0.000 0.224 131 L C 1.028 177.779 176.870 -0.200 0.000 1.145 131 L CA 0.483 55.240 54.840 -0.139 0.000 0.834 131 L CB -0.379 41.607 42.059 -0.122 0.000 0.944 131 L HN 0.346 nan 8.230 nan 0.000 0.451 132 Q N -0.252 119.371 119.800 -0.294 0.000 1.802 132 Q HA -0.352 3.987 4.340 -0.001 0.000 0.387 132 Q C 1.511 177.301 176.000 -0.351 0.000 0.822 132 Q CA 1.733 57.352 55.803 -0.308 0.000 0.840 132 Q CB -1.169 27.465 28.738 -0.174 0.000 3.553 132 Q HN 0.485 nan 8.270 nan 0.000 0.735 133 E N 1.647 121.698 120.200 -0.248 0.000 2.171 133 E HA -0.198 4.152 4.350 -0.001 0.000 0.197 133 E C 1.456 177.822 176.600 -0.390 0.000 0.997 133 E CA 2.174 58.389 56.400 -0.310 0.000 0.810 133 E CB -0.283 29.297 29.700 -0.200 0.000 0.738 133 E HN 0.510 nan 8.360 nan 0.000 0.467 134 K N 0.448 120.743 120.400 -0.175 0.000 2.283 134 K HA 0.012 4.331 4.320 -0.001 0.000 0.202 134 K C 2.174 178.725 176.600 -0.081 0.000 1.048 134 K CA 0.842 57.122 56.287 -0.011 0.000 0.948 134 K CB -0.252 32.281 32.500 0.054 0.000 0.742 134 K HN 0.334 nan 8.250 nan 0.000 0.458 135 G N 1.413 110.077 108.800 -0.228 0.000 2.402 135 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 135 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 135 G C 1.458 176.348 174.900 -0.016 0.000 1.162 135 G CA 0.516 45.479 45.100 -0.228 0.000 0.777 135 G HN 0.122 nan 8.290 nan 0.000 0.539 136 I N -0.253 120.225 120.570 -0.154 0.000 2.179 136 I HA -0.184 3.985 4.170 -0.001 0.000 0.242 136 I C 2.462 178.572 176.117 -0.011 0.000 1.088 136 I CA 1.009 62.300 61.300 -0.016 0.000 1.357 136 I CB -0.310 37.549 38.000 -0.235 0.000 1.051 136 I HN 0.130 nan 8.210 nan 0.000 0.409 137 Y N 0.770 121.111 120.300 0.070 0.000 2.181 137 Y HA -0.244 4.306 4.550 -0.001 0.000 0.288 137 Y C 2.558 178.498 175.900 0.067 0.000 1.146 137 Y CA 1.273 59.404 58.100 0.052 0.000 1.164 137 Y CB -0.861 37.615 38.460 0.027 0.000 0.982 137 Y HN 0.104 nan 8.280 nan 0.000 0.515 138 K N 0.239 120.760 120.400 0.203 0.000 2.076 138 K HA -0.026 4.294 4.320 -0.001 0.000 0.204 138 K C 2.361 179.051 176.600 0.149 0.000 1.051 138 K CA 0.925 57.306 56.287 0.156 0.000 0.949 138 K CB -0.298 32.277 32.500 0.125 0.000 0.726 138 K HN 0.176 nan 8.250 nan 0.000 0.443 139 A N 1.223 124.147 122.820 0.172 0.000 1.917 139 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 139 A C 2.117 179.793 177.584 0.153 0.000 1.182 139 A CA 1.782 53.899 52.037 0.133 0.000 0.633 139 A CB -0.458 18.598 19.000 0.093 0.000 0.819 139 A HN 0.307 nan 8.150 nan 0.000 0.448 140 M N 0.213 119.909 119.600 0.159 0.000 2.236 140 M HA -0.072 4.408 4.480 -0.001 0.000 0.266 140 M C 2.441 178.844 176.300 0.172 0.000 1.070 140 M CA 1.795 57.192 55.300 0.161 0.000 1.137 140 M CB -1.326 31.341 32.600 0.110 0.000 1.378 140 M HN 0.671 nan 8.290 nan 0.000 0.426 141 S N 0.009 115.799 115.700 0.149 0.000 2.447 141 S HA -0.084 4.385 4.470 -0.001 0.000 0.233 141 S C 1.325 175.994 174.600 0.116 0.000 1.006 141 S CA 0.837 59.109 58.200 0.120 0.000 0.957 141 S CB -0.398 62.860 63.200 0.096 0.000 0.773 141 S HN 0.563 nan 8.310 nan 0.000 0.507 142 E N -0.276 119.995 120.200 0.119 0.000 2.444 142 E HA 0.210 4.559 4.350 -0.001 0.000 0.191 142 E C 0.635 177.292 176.600 0.095 0.000 1.041 142 E CA -0.341 56.104 56.400 0.075 0.000 0.883 142 E CB -0.132 29.593 29.700 0.042 0.000 1.024 142 E HN 0.616 nan 8.360 nan 0.000 0.470 143 F N 3.070 123.044 119.950 0.040 0.000 2.269 143 F HA -0.194 4.332 4.527 -0.001 0.000 0.301 143 F C 1.963 177.800 175.800 0.062 0.000 1.082 143 F CA 1.677 59.729 58.000 0.086 0.000 1.360 143 F CB 0.204 39.251 39.000 0.078 0.000 1.041 143 F HN 0.084 nan 8.300 nan 0.000 0.512 144 D N 0.068 120.530 120.400 0.103 0.000 2.219 144 D HA -0.218 4.422 4.640 -0.001 0.000 0.205 144 D C 2.176 178.392 176.300 -0.140 0.000 0.970 144 D CA 1.418 55.418 54.000 -0.000 0.000 0.851 144 D CB -0.921 39.898 40.800 0.032 0.000 0.943 144 D HN 0.412 nan 8.370 nan 0.000 0.488 145 I N -0.384 120.080 120.570 -0.177 0.000 2.353 145 I HA -0.151 4.018 4.170 -0.001 0.000 0.248 145 I C 2.221 178.001 176.117 -0.562 0.000 1.119 145 I CA 0.419 61.501 61.300 -0.363 0.000 1.417 145 I CB -0.253 37.544 38.000 -0.337 0.000 1.078 145 I HN -0.155 nan 8.210 nan 0.000 0.421 146 F N 1.937 121.544 119.950 -0.572 0.000 2.134 146 F HA -0.200 4.327 4.527 -0.001 0.000 0.299 146 F C 2.210 177.744 175.800 -0.445 0.000 1.097 146 F CA 1.503 59.184 58.000 -0.531 0.000 1.264 146 F CB -0.453 38.162 39.000 -0.642 0.000 1.001 146 F HN -0.065 nan 8.300 nan 0.000 0.479 147 I N 0.233 120.453 120.570 -0.584 0.000 2.286 147 I HA -0.348 3.822 4.170 -0.001 0.000 0.248 147 I C 2.046 177.993 176.117 -0.283 0.000 1.115 147 I CA 1.638 62.661 61.300 -0.461 0.000 1.392 147 I CB -0.733 37.117 38.000 -0.250 0.000 1.065 147 I HN 0.212 nan 8.210 nan 0.000 0.418 148 N N 0.067 118.625 118.700 -0.237 0.000 2.104 148 N HA -0.228 4.512 4.740 -0.001 0.000 0.190 148 N C 1.841 177.369 175.510 0.029 0.000 1.024 148 N CA 1.243 54.225 53.050 -0.114 0.000 0.853 148 N CB -0.161 38.248 38.487 -0.130 0.000 1.008 148 N HN 0.248 nan 8.380 nan 0.000 0.424 149 Y N 1.250 121.496 120.300 -0.090 0.000 2.242 149 Y HA -0.026 4.524 4.550 -0.001 0.000 0.291 149 Y C 2.142 177.985 175.900 -0.095 0.000 1.137 149 Y CA 0.212 58.279 58.100 -0.056 0.000 1.181 149 Y CB -0.698 37.764 38.460 0.004 0.000 0.989 149 Y HN 0.090 nan 8.280 nan 0.000 0.527 150 I N -0.100 120.416 120.570 -0.090 0.000 2.252 150 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 150 I C 2.476 178.584 176.117 -0.015 0.000 1.102 150 I CA 1.511 62.721 61.300 -0.151 0.000 1.385 150 I CB -0.308 37.458 38.000 -0.391 0.000 1.064 150 I HN 0.210 nan 8.210 nan 0.000 0.414 151 E N 1.271 121.452 120.200 -0.032 0.000 2.110 151 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 151 E C 2.248 178.877 176.600 0.048 0.000 0.988 151 E CA 1.276 57.679 56.400 0.005 0.000 0.804 151 E CB 0.009 29.701 29.700 -0.013 0.000 0.745 151 E HN 0.492 nan 8.360 nan 0.000 0.458 152 A N 0.254 123.121 122.820 0.078 0.000 1.902 152 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 152 A C 2.026 179.664 177.584 0.091 0.000 1.181 152 A CA 1.474 53.559 52.037 0.079 0.000 0.623 152 A CB -0.885 18.172 19.000 0.095 0.000 0.818 152 A HN 0.598 nan 8.150 nan 0.000 0.443 153 Y N -0.255 120.037 120.300 -0.012 0.000 2.242 153 Y HA -0.128 4.421 4.550 -0.001 0.000 0.291 153 Y C 2.301 178.190 175.900 -0.020 0.000 1.137 153 Y CA 2.054 60.144 58.100 -0.017 0.000 1.181 153 Y CB -0.208 38.242 38.460 -0.017 0.000 0.989 153 Y HN 0.256 nan 8.280 nan 0.000 0.527 154 M N -0.609 119.086 119.600 0.158 0.000 2.156 154 M HA -0.150 4.329 4.480 -0.001 0.000 0.264 154 M C 2.321 178.605 176.300 -0.026 0.000 1.067 154 M CA 2.022 57.354 55.300 0.054 0.000 1.131 154 M CB -0.460 32.185 32.600 0.075 0.000 1.368 154 M HN 0.446 nan 8.290 nan 0.000 0.416 155 T N -1.144 113.403 114.554 -0.012 0.000 2.915 155 T HA -0.177 4.173 4.350 -0.001 0.000 0.269 155 T C 1.703 176.371 174.700 -0.053 0.000 1.071 155 T CA 1.153 63.238 62.100 -0.026 0.000 1.132 155 T CB -0.397 68.465 68.868 -0.010 0.000 0.878 155 T HN 0.404 nan 8.240 nan 0.000 0.479 156 M N 0.551 120.103 119.600 -0.079 0.000 2.159 156 M HA -0.055 4.424 4.480 -0.001 0.000 0.263 156 M C 2.041 178.264 176.300 -0.129 0.000 1.063 156 M CA 1.706 56.943 55.300 -0.104 0.000 1.110 156 M CB -0.123 32.391 32.600 -0.142 0.000 1.374 156 M HN 0.221 nan 8.290 nan 0.000 0.411 157 K N 0.091 120.392 120.400 -0.166 0.000 2.211 157 K HA 0.060 4.380 4.320 -0.001 0.000 0.201 157 K C 1.753 178.299 176.600 -0.090 0.000 1.052 157 K CA 1.274 57.472 56.287 -0.147 0.000 0.973 157 K CB -0.118 32.267 32.500 -0.192 0.000 0.766 157 K HN 0.560 nan 8.250 nan 0.000 0.466 158 I N -1.699 118.831 120.570 -0.067 0.000 3.578 158 I HA 0.140 4.310 4.170 -0.001 0.000 0.295 158 I C 0.222 176.316 176.117 -0.038 0.000 1.280 158 I CA -0.126 61.147 61.300 -0.045 0.000 1.347 158 I CB 0.224 38.206 38.000 -0.031 0.000 1.051 158 I HN -0.128 nan 8.210 nan 0.000 0.460 159 R N 2.049 122.525 120.500 -0.040 0.000 2.919 159 R HA 0.691 5.031 4.340 -0.001 0.000 0.260 159 R C -0.023 176.255 176.300 -0.036 0.000 1.067 159 R CA -0.064 56.016 56.100 -0.032 0.000 1.003 159 R CB 0.290 30.573 30.300 -0.027 0.000 1.192 159 R HN 0.454 nan 8.270 nan 0.000 0.488 160 N N 0.000 118.683 118.700 -0.028 0.000 1.763 160 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 160 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 160 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 160 N HN 0.000 nan 8.380 nan 0.000 0.667