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 1d3m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKMKPVYDS MDAVRRAAMI DATA SEQUENCE NMVFQMGETG VAGFTNSMRM MQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.760 176.300 -0.899 0.000 1.140 1 M CA 0.000 54.788 55.300 -0.854 0.000 0.988 1 M CB 0.000 31.747 32.600 -1.422 0.000 1.302 2 N N 2.557 120.812 118.700 -0.742 0.000 3.243 2 N HA 0.512 5.251 4.740 -0.002 0.000 0.280 2 N C -0.062 175.281 175.510 -0.279 0.000 1.545 2 N CA -0.784 52.040 53.050 -0.377 0.000 0.854 2 N CB 0.251 38.701 38.487 -0.062 0.000 1.612 2 N HN 0.501 nan 8.380 nan 0.000 0.577 3 I N -0.442 120.090 120.570 -0.064 0.000 2.264 3 I HA 0.009 4.178 4.170 -0.002 0.000 0.248 3 I C 1.099 177.081 176.117 -0.224 0.000 1.111 3 I CA 1.402 62.611 61.300 -0.151 0.000 1.382 3 I CB -0.494 37.365 38.000 -0.235 0.000 1.060 3 I HN 0.592 nan 8.210 nan 0.000 0.418 4 F N 0.933 120.826 119.950 -0.096 0.000 2.113 4 F HA -0.144 4.382 4.527 -0.001 0.000 0.297 4 F C 2.478 178.331 175.800 0.089 0.000 1.103 4 F CA 1.798 59.802 58.000 0.006 0.000 1.248 4 F CB -0.738 38.239 39.000 -0.038 0.000 0.999 4 F HN 0.094 nan 8.300 nan 0.000 0.475 5 E N -0.111 120.157 120.200 0.115 0.000 2.106 5 E HA -0.235 4.114 4.350 -0.002 0.000 0.192 5 E C 2.159 178.701 176.600 -0.097 0.000 0.984 5 E CA 1.244 57.636 56.400 -0.013 0.000 0.806 5 E CB -0.297 29.325 29.700 -0.130 0.000 0.750 5 E HN 0.440 nan 8.360 nan 0.000 0.458 6 M N 0.805 120.273 119.600 -0.219 0.000 2.077 6 M HA -0.163 4.316 4.480 -0.002 0.000 0.261 6 M C 2.105 178.324 176.300 -0.135 0.000 1.070 6 M CA 1.541 56.645 55.300 -0.327 0.000 1.125 6 M CB 0.009 32.381 32.600 -0.380 0.000 1.339 6 M HN 0.118 nan 8.290 nan 0.000 0.409 7 L N -0.071 121.093 121.223 -0.098 0.000 2.131 7 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 7 L C 2.603 179.419 176.870 -0.090 0.000 1.092 7 L CA 1.138 55.915 54.840 -0.106 0.000 0.759 7 L CB -0.576 41.340 42.059 -0.239 0.000 0.903 7 L HN 0.371 nan 8.230 nan 0.000 0.435 8 R N 0.606 121.077 120.500 -0.048 0.000 2.152 8 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 8 R C 1.977 178.241 176.300 -0.060 0.000 1.117 8 R CA 1.397 57.413 56.100 -0.140 0.000 0.981 8 R CB -0.272 29.981 30.300 -0.079 0.000 0.870 8 R HN 0.310 nan 8.270 nan 0.000 0.451 9 I N 0.105 120.682 120.570 0.011 0.000 2.400 9 I HA -0.158 4.011 4.170 -0.002 0.000 0.248 9 I C 1.351 177.515 176.117 0.078 0.000 1.109 9 I CA 1.039 62.376 61.300 0.062 0.000 1.425 9 I CB -0.208 37.886 38.000 0.157 0.000 1.094 9 I HN 0.158 nan 8.210 nan 0.000 0.425 10 D N 0.690 121.164 120.400 0.123 0.000 2.144 10 D HA -0.157 4.482 4.640 -0.002 0.000 0.199 10 D C 2.049 178.395 176.300 0.077 0.000 0.984 10 D CA 1.168 55.242 54.000 0.123 0.000 0.834 10 D CB -0.018 40.889 40.800 0.178 0.000 0.955 10 D HN 0.295 nan 8.370 nan 0.000 0.465 11 E N -0.205 120.018 120.200 0.038 0.000 2.307 11 E HA 0.212 4.561 4.350 -0.002 0.000 0.195 11 E C 1.361 177.966 176.600 0.008 0.000 0.975 11 E CA 0.544 56.980 56.400 0.060 0.000 0.878 11 E CB 0.579 30.317 29.700 0.064 0.000 0.845 11 E HN 0.206 nan 8.360 nan 0.000 0.488 12 G N 1.506 110.280 108.800 -0.044 0.000 2.741 12 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.222 12 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.222 12 G C -0.971 173.875 174.900 -0.090 0.000 1.364 12 G CA -0.124 44.932 45.100 -0.073 0.000 0.866 12 G HN 0.189 nan 8.290 nan 0.000 0.555 13 L N 0.010 121.179 121.223 -0.090 0.000 2.476 13 L HA 0.869 5.209 4.340 -0.002 0.000 0.269 13 L C -0.170 176.667 176.870 -0.055 0.000 0.965 13 L CA -0.762 54.040 54.840 -0.064 0.000 0.845 13 L CB 1.628 43.650 42.059 -0.062 0.000 1.259 13 L HN 0.843 nan 8.230 nan 0.000 0.403 14 R N 5.369 125.869 120.500 0.001 0.000 2.621 14 R HA 0.506 4.845 4.340 -0.002 0.000 0.284 14 R C -0.197 176.179 176.300 0.127 0.000 0.998 14 R CA -0.732 55.377 56.100 0.015 0.000 0.895 14 R CB 2.064 32.289 30.300 -0.126 0.000 1.195 14 R HN 0.737 nan 8.270 nan 0.000 0.450 15 L N 1.080 122.358 121.223 0.092 0.000 2.607 15 L HA 0.223 4.562 4.340 -0.002 0.000 0.228 15 L C -0.038 176.894 176.870 0.104 0.000 1.123 15 L CA 0.474 55.368 54.840 0.090 0.000 0.890 15 L CB 0.017 42.106 42.059 0.052 0.000 1.103 15 L HN 0.291 nan 8.230 nan 0.000 0.468 16 K N 0.095 120.580 120.400 0.141 0.000 2.281 16 K HA 0.498 4.817 4.320 -0.002 0.000 0.242 16 K C -0.289 176.437 176.600 0.211 0.000 0.971 16 K CA -0.661 55.708 56.287 0.136 0.000 0.834 16 K CB 1.936 34.506 32.500 0.116 0.000 1.181 16 K HN -0.141 nan 8.250 nan 0.000 0.435 17 I N 3.411 124.059 120.570 0.131 0.000 2.845 17 I HA -0.095 4.074 4.170 -0.002 0.000 0.296 17 I C -0.137 176.117 176.117 0.228 0.000 1.216 17 I CA 0.625 61.990 61.300 0.108 0.000 1.438 17 I CB -0.223 37.786 38.000 0.015 0.000 1.342 17 I HN 0.574 nan 8.210 nan 0.000 0.577 18 Y N 4.132 124.541 120.300 0.181 0.000 2.677 18 Y HA 0.613 5.162 4.550 -0.002 0.000 0.334 18 Y C -1.102 174.906 175.900 0.180 0.000 1.154 18 Y CA -1.568 56.629 58.100 0.163 0.000 1.070 18 Y CB 0.865 39.382 38.460 0.094 0.000 1.294 18 Y HN 0.230 nan 8.280 nan 0.000 0.475 19 K N 2.251 122.779 120.400 0.215 0.000 2.183 19 K HA 0.188 4.508 4.320 -0.002 0.000 0.274 19 K C -0.815 175.878 176.600 0.154 0.000 1.009 19 K CA -0.701 55.594 56.287 0.013 0.000 0.888 19 K CB 1.293 33.745 32.500 -0.081 0.000 1.078 19 K HN 0.866 nan 8.250 nan 0.000 0.459 20 D N 0.848 121.272 120.400 0.041 0.000 2.325 20 D HA -0.079 4.560 4.640 -0.002 0.000 0.262 20 D C 1.122 177.458 176.300 0.061 0.000 1.263 20 D CA -0.007 54.084 54.000 0.150 0.000 1.020 20 D CB -0.078 40.805 40.800 0.138 0.000 1.117 20 D HN 0.547 nan 8.370 nan 0.000 0.545 21 T N -3.202 111.391 114.554 0.065 0.000 2.962 21 T HA -0.094 4.255 4.350 -0.002 0.000 0.270 21 T C 1.138 175.799 174.700 -0.066 0.000 1.088 21 T CA 0.809 62.917 62.100 0.013 0.000 1.127 21 T CB -0.231 68.662 68.868 0.041 0.000 0.883 21 T HN 0.420 nan 8.240 nan 0.000 0.493 22 E N 0.973 121.089 120.200 -0.140 0.000 2.479 22 E HA 0.235 4.585 4.350 -0.002 0.000 0.193 22 E C 1.538 177.762 176.600 -0.627 0.000 1.049 22 E CA 0.493 56.683 56.400 -0.349 0.000 0.870 22 E CB 0.167 29.640 29.700 -0.379 0.000 0.944 22 E HN 0.740 nan 8.360 nan 0.000 0.492 23 G N 1.159 109.692 108.800 -0.445 0.000 2.141 23 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.231 23 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.231 23 G C -0.125 174.489 174.900 -0.477 0.000 0.984 23 G CA -0.050 44.807 45.100 -0.406 0.000 0.660 23 G HN 0.275 nan 8.290 nan 0.000 0.525 24 Y N -0.816 119.364 120.300 -0.200 0.000 2.376 24 Y HA 0.598 5.147 4.550 -0.002 0.000 0.325 24 Y C 0.898 176.630 175.900 -0.280 0.000 1.199 24 Y CA -1.415 56.529 58.100 -0.261 0.000 1.206 24 Y CB 0.926 39.309 38.460 -0.127 0.000 1.229 24 Y HN 0.141 nan 8.280 nan 0.000 0.480 25 Y N 1.476 121.831 120.300 0.093 0.000 2.465 25 Y HA 0.191 4.740 4.550 -0.002 0.000 0.331 25 Y C 0.413 176.220 175.900 -0.156 0.000 1.102 25 Y CA 0.259 58.324 58.100 -0.058 0.000 1.358 25 Y CB 0.621 39.067 38.460 -0.023 0.000 1.213 25 Y HN 0.540 nan 8.280 nan 0.000 0.525 26 T N 4.687 119.124 114.554 -0.196 0.000 2.865 26 T HA 0.681 5.030 4.350 -0.002 0.000 0.294 26 T C -1.288 173.136 174.700 -0.460 0.000 1.119 26 T CA -0.718 61.155 62.100 -0.379 0.000 1.007 26 T CB 2.146 70.652 68.868 -0.604 0.000 1.225 26 T HN 0.563 nan 8.240 nan 0.000 0.515 27 I N -0.852 119.638 120.570 -0.133 0.000 3.149 27 I HA 0.569 4.738 4.170 -0.002 0.000 0.310 27 I C 0.448 176.734 176.117 0.282 0.000 1.343 27 I CA 0.352 61.725 61.300 0.121 0.000 0.955 27 I CB 1.517 39.583 38.000 0.111 0.000 1.309 27 I HN 0.923 nan 8.210 nan 0.000 0.478 28 G N 3.685 112.662 108.800 0.294 0.000 2.531 28 G HA2 -0.274 3.686 3.960 -0.002 0.000 0.274 28 G HA3 -0.274 3.686 3.960 -0.002 0.000 0.274 28 G C -0.220 174.793 174.900 0.188 0.000 1.159 28 G CA 0.310 45.531 45.100 0.202 0.000 0.969 28 G HN 0.754 nan 8.290 nan 0.000 0.554 29 I N 2.758 123.404 120.570 0.127 0.000 2.325 29 I HA 0.489 4.659 4.170 -0.002 0.000 0.285 29 I C 1.361 177.630 176.117 0.252 0.000 1.128 29 I CA 0.939 62.241 61.300 0.002 0.000 1.261 29 I CB 0.333 38.019 38.000 -0.523 0.000 1.529 29 I HN 1.848 nan 8.210 nan 0.000 0.557 30 G N 2.582 111.580 108.800 0.330 0.000 2.221 30 G HA2 -0.343 3.617 3.960 -0.002 0.000 0.265 30 G HA3 -0.343 3.617 3.960 -0.002 0.000 0.265 30 G C 0.112 175.162 174.900 0.250 0.000 1.041 30 G CA -0.059 45.266 45.100 0.373 0.000 0.807 30 G HN 0.707 nan 8.290 nan 0.000 0.502 31 H N -0.436 118.725 119.070 0.153 0.000 2.782 31 H HA 0.541 5.096 4.556 -0.002 0.000 0.285 31 H C 0.593 175.916 175.328 -0.009 0.000 1.093 31 H CA -0.765 55.316 56.048 0.056 0.000 1.410 31 H CB 0.583 30.399 29.762 0.089 0.000 1.439 31 H HN 0.411 nan 8.280 nan 0.000 0.469 32 L N 5.683 126.597 121.223 -0.516 0.000 2.410 32 L HA 0.107 4.446 4.340 -0.002 0.000 0.273 32 L C -0.160 176.516 176.870 -0.324 0.000 1.144 32 L CA 0.348 54.993 54.840 -0.324 0.000 0.863 32 L CB 0.355 42.254 42.059 -0.267 0.000 1.140 32 L HN 0.866 nan 8.230 nan 0.000 0.463 33 L N 3.206 124.363 121.223 -0.109 0.000 2.221 33 L HA 0.258 4.597 4.340 -0.002 0.000 0.202 33 L C 0.786 177.633 176.870 -0.038 0.000 1.074 33 L CA 0.755 55.581 54.840 -0.024 0.000 0.795 33 L CB -0.014 42.075 42.059 0.052 0.000 0.960 33 L HN 0.821 nan 8.230 nan 0.000 0.458 34 T N -1.957 112.578 114.554 -0.033 0.000 2.893 34 T HA 0.176 4.525 4.350 -0.002 0.000 0.337 34 T C -0.362 174.271 174.700 -0.112 0.000 1.587 34 T CA -0.667 61.402 62.100 -0.052 0.000 1.066 34 T CB 1.350 70.234 68.868 0.026 0.000 1.414 34 T HN -0.020 nan 8.240 nan 0.000 0.488 35 K N 1.143 121.402 120.400 -0.235 0.000 2.400 35 K HA 0.157 4.476 4.320 -0.002 0.000 0.194 35 K C 1.127 177.708 176.600 -0.031 0.000 1.033 35 K CA 0.128 56.160 56.287 -0.425 0.000 1.021 35 K CB 0.224 32.337 32.500 -0.645 0.000 0.808 35 K HN 0.614 nan 8.250 nan 0.000 0.505 36 S N 1.806 117.528 115.700 0.037 0.000 2.585 36 S HA 0.122 4.591 4.470 -0.002 0.000 0.273 36 S C -1.726 172.996 174.600 0.203 0.000 1.339 36 S CA -1.169 57.094 58.200 0.104 0.000 1.028 36 S CB 0.875 64.118 63.200 0.071 0.000 0.906 36 S HN -0.106 nan 8.310 nan 0.000 0.528 37 P HA 0.106 nan 4.420 nan 0.000 0.237 37 P C 0.252 177.730 177.300 0.297 0.000 1.178 37 P CA 0.275 63.487 63.100 0.186 0.000 0.766 37 P CB -0.074 31.691 31.700 0.107 0.000 0.876 38 S N 0.176 116.016 115.700 0.233 0.000 2.475 38 S HA 0.225 4.694 4.470 -0.002 0.000 0.281 38 S C 0.971 175.598 174.600 0.044 0.000 1.198 38 S CA -0.700 57.585 58.200 0.142 0.000 1.063 38 S CB 0.253 63.489 63.200 0.060 0.000 0.972 38 S HN -0.140 nan 8.310 nan 0.000 0.486 39 L N 5.991 127.163 121.223 -0.085 0.000 2.156 39 L HA 0.090 4.429 4.340 -0.002 0.000 0.208 39 L C 1.855 178.570 176.870 -0.259 0.000 1.095 39 L CA 1.659 56.256 54.840 -0.406 0.000 0.770 39 L CB -0.645 41.233 42.059 -0.302 0.000 0.914 39 L HN 0.670 nan 8.230 nan 0.000 0.439 40 N N 0.238 118.865 118.700 -0.120 0.000 2.106 40 N HA -0.123 4.617 4.740 -0.002 0.000 0.188 40 N C 1.869 177.335 175.510 -0.074 0.000 1.029 40 N CA 1.468 54.469 53.050 -0.082 0.000 0.848 40 N CB -0.378 38.085 38.487 -0.041 0.000 1.007 40 N HN 0.466 nan 8.380 nan 0.000 0.423 41 A N 1.348 124.136 122.820 -0.053 0.000 1.917 41 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 41 A C 2.395 179.950 177.584 -0.049 0.000 1.182 41 A CA 2.176 54.195 52.037 -0.030 0.000 0.633 41 A CB -0.776 18.226 19.000 0.005 0.000 0.819 41 A HN 0.358 nan 8.150 nan 0.000 0.448 42 A N -0.638 122.116 122.820 -0.109 0.000 1.898 42 A HA -0.097 4.222 4.320 -0.002 0.000 0.216 42 A C 2.097 179.616 177.584 -0.108 0.000 1.181 42 A CA 1.693 53.652 52.037 -0.130 0.000 0.620 42 A CB -0.363 18.433 19.000 -0.340 0.000 0.819 42 A HN 0.526 nan 8.150 nan 0.000 0.442 43 K N -0.277 120.045 120.400 -0.131 0.000 2.211 43 K HA -0.069 4.250 4.320 -0.002 0.000 0.203 43 K C 2.331 178.903 176.600 -0.047 0.000 1.050 43 K CA 1.153 57.389 56.287 -0.084 0.000 0.945 43 K CB -0.082 32.367 32.500 -0.085 0.000 0.732 43 K HN 0.491 nan 8.250 nan 0.000 0.451 44 S N 0.877 116.552 115.700 -0.043 0.000 2.377 44 S HA -0.109 4.360 4.470 -0.002 0.000 0.223 44 S C 1.742 176.334 174.600 -0.013 0.000 1.030 44 S CA 0.875 59.061 58.200 -0.024 0.000 0.970 44 S CB -0.025 63.163 63.200 -0.020 0.000 0.830 44 S HN 0.154 nan 8.310 nan 0.000 0.473 45 E N 1.190 121.384 120.200 -0.011 0.000 2.070 45 E HA -0.150 4.199 4.350 -0.002 0.000 0.197 45 E C 2.066 178.676 176.600 0.017 0.000 1.004 45 E CA 1.126 57.531 56.400 0.008 0.000 0.805 45 E CB -0.775 28.934 29.700 0.014 0.000 0.744 45 E HN 0.500 nan 8.360 nan 0.000 0.451 46 L N 1.812 123.039 121.223 0.007 0.000 2.042 46 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 46 L C 1.525 178.395 176.870 -0.000 0.000 1.076 46 L CA 1.927 56.774 54.840 0.011 0.000 0.749 46 L CB -0.428 41.631 42.059 0.001 0.000 0.893 46 L HN -0.047 nan 8.230 nan 0.000 0.432 47 D N -0.641 119.755 120.400 -0.006 0.000 2.183 47 D HA -0.193 4.446 4.640 -0.002 0.000 0.203 47 D C 2.059 178.356 176.300 -0.005 0.000 0.969 47 D CA 1.074 55.070 54.000 -0.007 0.000 0.842 47 D CB 0.014 40.809 40.800 -0.009 0.000 0.957 47 D HN 0.434 nan 8.370 nan 0.000 0.484 48 K N 0.974 121.373 120.400 -0.002 0.000 2.097 48 K HA -0.050 4.269 4.320 -0.002 0.000 0.205 48 K C 1.914 178.514 176.600 0.000 0.000 1.050 48 K CA 1.164 57.451 56.287 0.001 0.000 0.938 48 K CB 0.078 32.581 32.500 0.004 0.000 0.718 48 K HN -0.003 nan 8.250 nan 0.000 0.442 49 A N 0.691 123.512 122.820 0.001 0.000 1.970 49 A HA -0.003 4.317 4.320 -0.002 0.000 0.216 49 A C 1.876 179.442 177.584 -0.029 0.000 1.170 49 A CA 0.760 52.789 52.037 -0.013 0.000 0.645 49 A CB -0.170 18.816 19.000 -0.023 0.000 0.816 49 A HN 0.266 nan 8.150 nan 0.000 0.447 50 I N -1.137 119.419 120.570 -0.023 0.000 2.852 50 I HA 0.097 4.267 4.170 -0.002 0.000 0.264 50 I C 1.756 177.866 176.117 -0.012 0.000 1.179 50 I CA 1.350 62.638 61.300 -0.021 0.000 1.480 50 I CB -1.314 36.677 38.000 -0.015 0.000 1.111 50 I HN 0.517 nan 8.210 nan 0.000 0.441 51 G N 2.629 111.424 108.800 -0.009 0.000 2.142 51 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.225 51 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.225 51 G C 0.375 175.272 174.900 -0.004 0.000 1.015 51 G CA 0.427 45.524 45.100 -0.006 0.000 0.716 51 G HN 0.597 nan 8.290 nan 0.000 0.508 52 R N -2.001 118.496 120.500 -0.005 0.000 2.752 52 R HA 0.371 4.710 4.340 -0.002 0.000 0.277 52 R C -1.591 174.706 176.300 -0.004 0.000 1.024 52 R CA -0.839 55.259 56.100 -0.004 0.000 0.866 52 R CB -0.124 30.175 30.300 -0.002 0.000 1.278 52 R HN 0.006 nan 8.270 nan 0.000 0.473 53 N N 0.890 119.588 118.700 -0.004 0.000 2.448 53 N HA 0.075 4.814 4.740 -0.002 0.000 0.250 53 N C 0.550 176.058 175.510 -0.004 0.000 1.136 53 N CA 0.408 53.455 53.050 -0.005 0.000 0.953 53 N CB 1.464 39.948 38.487 -0.005 0.000 1.251 53 N HN 0.642 nan 8.380 nan 0.000 0.502 54 T N -0.713 113.838 114.554 -0.005 0.000 3.044 54 T HA 0.038 4.387 4.350 -0.002 0.000 0.255 54 T C 0.808 175.507 174.700 -0.002 0.000 1.073 54 T CA -0.045 62.054 62.100 -0.002 0.000 1.125 54 T CB -0.073 68.795 68.868 -0.000 0.000 0.908 54 T HN 0.443 nan 8.240 nan 0.000 0.480 55 N N 1.035 119.731 118.700 -0.007 0.000 2.758 55 N HA -0.137 4.602 4.740 -0.002 0.000 0.248 55 N C 0.901 176.407 175.510 -0.008 0.000 1.076 55 N CA 1.332 54.376 53.050 -0.009 0.000 0.696 55 N CB -1.647 36.837 38.487 -0.004 0.000 0.979 55 N HN 1.101 nan 8.380 nan 0.000 0.550 56 G N -2.402 106.391 108.800 -0.013 0.000 2.180 56 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.263 56 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.263 56 G C -0.015 174.895 174.900 0.016 0.000 0.989 56 G CA 0.646 45.741 45.100 -0.008 0.000 0.692 56 G HN 0.901 nan 8.290 nan 0.000 0.526 57 V N 1.290 121.214 119.914 0.017 0.000 2.709 57 V HA 0.794 4.913 4.120 -0.002 0.000 0.308 57 V C 0.385 176.494 176.094 0.025 0.000 1.062 57 V CA -0.377 61.939 62.300 0.028 0.000 0.901 57 V CB 1.997 33.834 31.823 0.023 0.000 1.003 57 V HN 0.723 nan 8.190 nan 0.000 0.425 58 I N 0.779 121.369 120.570 0.033 0.000 3.239 58 I HA 0.887 5.056 4.170 -0.002 0.000 0.314 58 I C 0.112 176.247 176.117 0.028 0.000 1.126 58 I CA -0.672 60.645 61.300 0.027 0.000 0.973 58 I CB 2.527 40.545 38.000 0.030 0.000 1.252 58 I HN 0.651 nan 8.210 nan 0.000 0.463 59 T N -1.332 113.236 114.554 0.023 0.000 2.881 59 T HA 0.330 4.679 4.350 -0.002 0.000 0.278 59 T C 0.742 175.459 174.700 0.027 0.000 0.982 59 T CA -0.568 61.545 62.100 0.022 0.000 0.989 59 T CB 1.747 70.625 68.868 0.016 0.000 1.058 59 T HN 0.833 nan 8.240 nan 0.000 0.529 60 K N 0.280 120.695 120.400 0.024 0.000 2.063 60 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 60 K C 1.545 178.166 176.600 0.036 0.000 1.048 60 K CA 2.109 58.412 56.287 0.028 0.000 0.928 60 K CB -0.438 32.073 32.500 0.019 0.000 0.713 60 K HN 0.699 nan 8.250 nan 0.000 0.442 61 D N 0.237 120.654 120.400 0.028 0.000 2.144 61 D HA -0.132 4.507 4.640 -0.002 0.000 0.199 61 D C 1.661 177.982 176.300 0.036 0.000 0.984 61 D CA 1.241 55.258 54.000 0.029 0.000 0.834 61 D CB 0.154 40.964 40.800 0.017 0.000 0.955 61 D HN 0.311 nan 8.370 nan 0.000 0.465 62 E N 0.195 120.414 120.200 0.030 0.000 2.106 62 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 62 E C 2.138 178.763 176.600 0.042 0.000 0.984 62 E CA 0.776 57.192 56.400 0.026 0.000 0.806 62 E CB -0.063 29.646 29.700 0.016 0.000 0.750 62 E HN 0.241 nan 8.360 nan 0.000 0.458 63 A N 1.606 124.460 122.820 0.057 0.000 1.883 63 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 63 A C 1.957 179.631 177.584 0.149 0.000 1.186 63 A CA 1.654 53.742 52.037 0.085 0.000 0.624 63 A CB -0.493 18.549 19.000 0.071 0.000 0.822 63 A HN 0.165 nan 8.150 nan 0.000 0.444 64 E N -0.766 119.522 120.200 0.146 0.000 2.110 64 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 64 E C 2.103 178.828 176.600 0.208 0.000 0.988 64 E CA 1.430 57.963 56.400 0.222 0.000 0.804 64 E CB -0.094 29.692 29.700 0.143 0.000 0.745 64 E HN 0.681 nan 8.360 nan 0.000 0.458 65 K N 0.868 121.339 120.400 0.119 0.000 2.103 65 K HA -0.094 4.225 4.320 -0.002 0.000 0.204 65 K C 2.069 178.727 176.600 0.096 0.000 1.052 65 K CA 0.607 56.945 56.287 0.085 0.000 0.945 65 K CB 0.051 32.575 32.500 0.040 0.000 0.722 65 K HN 0.058 nan 8.250 nan 0.000 0.443 66 L N 0.294 121.564 121.223 0.079 0.000 2.083 66 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 66 L C 2.414 179.428 176.870 0.240 0.000 1.083 66 L CA 1.013 55.873 54.840 0.033 0.000 0.752 66 L CB -0.554 41.411 42.059 -0.157 0.000 0.899 66 L HN 0.206 nan 8.230 nan 0.000 0.433 67 F N 1.472 121.515 119.950 0.154 0.000 2.171 67 F HA -0.177 4.349 4.527 -0.001 0.000 0.300 67 F C 2.344 178.325 175.800 0.302 0.000 1.090 67 F CA 1.363 59.525 58.000 0.269 0.000 1.293 67 F CB -0.445 38.702 39.000 0.246 0.000 1.013 67 F HN 0.088 nan 8.300 nan 0.000 0.486 68 N N 0.580 119.390 118.700 0.185 0.000 2.084 68 N HA -0.184 4.555 4.740 -0.002 0.000 0.190 68 N C 1.854 177.425 175.510 0.102 0.000 1.030 68 N CA 1.650 54.771 53.050 0.119 0.000 0.849 68 N CB -0.586 37.950 38.487 0.082 0.000 1.012 68 N HN 0.506 nan 8.380 nan 0.000 0.423 69 Q N 0.189 120.053 119.800 0.107 0.000 2.124 69 Q HA -0.098 4.241 4.340 -0.002 0.000 0.202 69 Q C 0.928 176.991 176.000 0.105 0.000 0.977 69 Q CA 1.043 56.898 55.803 0.086 0.000 0.850 69 Q CB 0.010 28.790 28.738 0.069 0.000 0.901 69 Q HN 0.345 nan 8.270 nan 0.000 0.429 70 D N -0.189 120.316 120.400 0.175 0.000 2.183 70 D HA -0.082 4.557 4.640 -0.002 0.000 0.203 70 D C 1.914 178.338 176.300 0.206 0.000 0.969 70 D CA 0.654 54.775 54.000 0.202 0.000 0.842 70 D CB 0.078 41.068 40.800 0.317 0.000 0.957 70 D HN 0.033 nan 8.370 nan 0.000 0.484 71 V N 0.936 120.914 119.914 0.106 0.000 2.358 71 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 71 V C 2.027 178.105 176.094 -0.026 0.000 1.047 71 V CA 1.533 63.800 62.300 -0.055 0.000 1.035 71 V CB -0.341 31.127 31.823 -0.592 0.000 0.658 71 V HN 0.041 nan 8.190 nan 0.000 0.452 72 D N 0.277 120.682 120.400 0.008 0.000 2.104 72 D HA -0.174 4.465 4.640 -0.002 0.000 0.194 72 D C 2.176 178.482 176.300 0.010 0.000 0.994 72 D CA 1.670 55.683 54.000 0.020 0.000 0.830 72 D CB -0.200 40.626 40.800 0.043 0.000 0.959 72 D HN 0.381 nan 8.370 nan 0.000 0.452 73 A N 0.443 123.275 122.820 0.021 0.000 1.908 73 A HA -0.059 4.260 4.320 -0.002 0.000 0.218 73 A C 2.326 179.903 177.584 -0.012 0.000 1.181 73 A CA 2.433 54.472 52.037 0.004 0.000 0.627 73 A CB -1.056 17.948 19.000 0.008 0.000 0.818 73 A HN 0.292 nan 8.150 nan 0.000 0.445 74 A N -0.452 122.373 122.820 0.010 0.000 1.865 74 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 74 A C 2.252 179.808 177.584 -0.047 0.000 1.191 74 A CA 2.031 54.072 52.037 0.007 0.000 0.623 74 A CB -1.167 17.892 19.000 0.099 0.000 0.826 74 A HN 0.467 nan 8.150 nan 0.000 0.444 75 V N -0.049 119.833 119.914 -0.052 0.000 2.255 75 V HA -0.315 3.804 4.120 -0.002 0.000 0.247 75 V C 2.666 178.675 176.094 -0.142 0.000 1.051 75 V CA 2.450 64.684 62.300 -0.109 0.000 1.018 75 V CB -0.874 30.916 31.823 -0.055 0.000 0.641 75 V HN 0.524 nan 8.190 nan 0.000 0.445 76 R N -0.025 120.427 120.500 -0.080 0.000 2.092 76 R HA -0.075 4.264 4.340 -0.002 0.000 0.231 76 R C 2.502 178.755 176.300 -0.078 0.000 1.119 76 R CA 1.283 57.341 56.100 -0.069 0.000 0.970 76 R CB -0.822 29.457 30.300 -0.035 0.000 0.864 76 R HN 0.613 nan 8.270 nan 0.000 0.440 77 G N 1.233 109.990 108.800 -0.071 0.000 2.440 77 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.218 77 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.218 77 G C 1.425 176.269 174.900 -0.093 0.000 1.154 77 G CA 0.683 45.742 45.100 -0.068 0.000 0.767 77 G HN 0.178 nan 8.290 nan 0.000 0.552 78 I N 0.310 120.793 120.570 -0.145 0.000 2.179 78 I HA -0.125 4.044 4.170 -0.002 0.000 0.242 78 I C 2.676 178.673 176.117 -0.199 0.000 1.088 78 I CA 0.763 61.940 61.300 -0.205 0.000 1.357 78 I CB -0.168 37.597 38.000 -0.392 0.000 1.051 78 I HN 0.123 nan 8.210 nan 0.000 0.409 79 L N 0.071 121.165 121.223 -0.215 0.000 2.191 79 L HA -0.161 4.179 4.340 -0.002 0.000 0.212 79 L C 2.434 179.258 176.870 -0.076 0.000 1.103 79 L CA 1.131 55.883 54.840 -0.146 0.000 0.769 79 L CB -0.542 41.450 42.059 -0.113 0.000 0.908 79 L HN 0.215 nan 8.230 nan 0.000 0.438 80 R N -0.362 120.097 120.500 -0.070 0.000 2.299 80 R HA 0.023 4.362 4.340 -0.002 0.000 0.197 80 R C 0.649 176.928 176.300 -0.035 0.000 0.971 80 R CA -0.025 56.050 56.100 -0.043 0.000 1.030 80 R CB -0.192 30.086 30.300 -0.038 0.000 0.932 80 R HN 0.256 nan 8.270 nan 0.000 0.477 81 N N 0.651 119.325 118.700 -0.044 0.000 2.426 81 N HA 0.113 4.853 4.740 -0.002 0.000 0.275 81 N C 0.314 175.815 175.510 -0.016 0.000 1.019 81 N CA 0.055 53.087 53.050 -0.028 0.000 0.941 81 N CB 1.794 40.262 38.487 -0.032 0.000 1.123 81 N HN -0.014 nan 8.380 nan 0.000 0.486 82 A N 4.149 126.964 122.820 -0.008 0.000 2.015 82 A HA -0.084 4.235 4.320 -0.002 0.000 0.219 82 A C 1.935 179.524 177.584 0.007 0.000 1.163 82 A CA 1.302 53.339 52.037 0.000 0.000 0.646 82 A CB -0.020 18.980 19.000 -0.000 0.000 0.806 82 A HN 0.686 nan 8.150 nan 0.000 0.448 83 K N -1.150 119.254 120.400 0.007 0.000 2.186 83 K HA 0.246 4.565 4.320 -0.002 0.000 0.202 83 K C 1.903 178.517 176.600 0.023 0.000 1.052 83 K CA 0.963 57.258 56.287 0.014 0.000 0.965 83 K CB -0.119 32.389 32.500 0.013 0.000 0.746 83 K HN 0.485 nan 8.250 nan 0.000 0.457 84 M N -0.193 119.418 119.600 0.018 0.000 2.357 84 M HA -0.027 4.452 4.480 -0.002 0.000 0.266 84 M C 2.021 178.355 176.300 0.057 0.000 1.095 84 M CA 0.962 56.281 55.300 0.033 0.000 1.156 84 M CB -0.029 32.573 32.600 0.004 0.000 1.365 84 M HN -0.017 nan 8.290 nan 0.000 0.447 85 K N 1.193 121.608 120.400 0.026 0.000 2.059 85 K HA -0.177 4.142 4.320 -0.002 0.000 0.212 85 K C -1.070 175.599 176.600 0.116 0.000 1.050 85 K CA 1.781 58.096 56.287 0.046 0.000 0.927 85 K CB -0.909 31.599 32.500 0.012 0.000 0.714 85 K HN 0.143 nan 8.250 nan 0.000 0.447 86 P HA -0.078 nan 4.420 nan 0.000 0.221 86 P C 1.393 178.754 177.300 0.102 0.000 1.150 86 P CA 0.799 63.949 63.100 0.083 0.000 0.800 86 P CB 0.057 31.786 31.700 0.049 0.000 0.787 87 V N -0.982 118.999 119.914 0.112 0.000 2.307 87 V HA -0.250 3.869 4.120 -0.002 0.000 0.245 87 V C 2.435 178.639 176.094 0.184 0.000 1.045 87 V CA 1.658 64.031 62.300 0.120 0.000 1.024 87 V CB -1.518 30.367 31.823 0.103 0.000 0.651 87 V HN 0.000 nan 8.190 nan 0.000 0.449 88 Y N 1.456 121.792 120.300 0.059 0.000 2.165 88 Y HA -0.256 4.293 4.550 -0.003 0.000 0.286 88 Y C 2.283 178.219 175.900 0.061 0.000 1.155 88 Y CA 2.048 60.188 58.100 0.067 0.000 1.164 88 Y CB -0.224 38.264 38.460 0.048 0.000 0.978 88 Y HN 0.299 nan 8.280 nan 0.000 0.513 89 D N -0.895 119.653 120.400 0.246 0.000 2.264 89 D HA -0.124 4.515 4.640 -0.002 0.000 0.208 89 D C 2.255 178.585 176.300 0.049 0.000 0.966 89 D CA 1.350 55.427 54.000 0.128 0.000 0.864 89 D CB -0.287 40.594 40.800 0.135 0.000 0.933 89 D HN 0.487 nan 8.370 nan 0.000 0.499 90 S N -1.156 114.583 115.700 0.064 0.000 2.562 90 S HA 0.070 4.539 4.470 -0.002 0.000 0.221 90 S C 0.982 175.622 174.600 0.066 0.000 0.975 90 S CA -0.083 58.152 58.200 0.058 0.000 0.918 90 S CB 0.110 63.349 63.200 0.065 0.000 0.772 90 S HN 0.049 nan 8.310 nan 0.000 0.531 91 M N 2.661 122.276 119.600 0.026 0.000 2.494 91 M HA 0.350 4.829 4.480 -0.002 0.000 0.300 91 M C 0.116 176.375 176.300 -0.069 0.000 1.189 91 M CA -0.812 54.506 55.300 0.029 0.000 0.982 91 M CB 0.946 33.554 32.600 0.013 0.000 1.534 91 M HN 0.314 nan 8.290 nan 0.000 0.488 92 D N 0.587 120.939 120.400 -0.079 0.000 2.433 92 D HA 0.257 4.896 4.640 -0.002 0.000 0.255 92 D C 0.582 176.776 176.300 -0.176 0.000 1.226 92 D CA -0.354 53.578 54.000 -0.115 0.000 1.015 92 D CB 0.872 41.602 40.800 -0.117 0.000 1.091 92 D HN 0.638 nan 8.370 nan 0.000 0.527 93 A N 0.187 122.919 122.820 -0.147 0.000 1.902 93 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 93 A C 2.415 179.881 177.584 -0.196 0.000 1.181 93 A CA 1.544 53.500 52.037 -0.134 0.000 0.623 93 A CB -0.964 18.010 19.000 -0.043 0.000 0.818 93 A HN 0.416 nan 8.150 nan 0.000 0.443 94 V N 0.180 119.906 119.914 -0.314 0.000 2.261 94 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 94 V C 2.614 178.376 176.094 -0.552 0.000 1.047 94 V CA 2.290 64.225 62.300 -0.607 0.000 1.015 94 V CB -0.896 30.450 31.823 -0.794 0.000 0.642 94 V HN 0.536 nan 8.190 nan 0.000 0.446 95 R N -0.284 119.961 120.500 -0.424 0.000 2.120 95 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 95 R C 2.521 178.690 176.300 -0.219 0.000 1.123 95 R CA 1.225 57.124 56.100 -0.335 0.000 0.975 95 R CB -0.380 29.779 30.300 -0.235 0.000 0.866 95 R HN 0.463 nan 8.270 nan 0.000 0.446 96 R N 0.502 120.864 120.500 -0.230 0.000 2.091 96 R HA -0.117 4.222 4.340 -0.002 0.000 0.238 96 R C 2.343 178.607 176.300 -0.059 0.000 1.136 96 R CA 1.480 57.451 56.100 -0.216 0.000 0.959 96 R CB -0.367 29.663 30.300 -0.450 0.000 0.856 96 R HN 0.226 nan 8.270 nan 0.000 0.437 97 A N 0.911 123.647 122.820 -0.139 0.000 1.933 97 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 97 A C 2.305 179.788 177.584 -0.169 0.000 1.175 97 A CA 1.691 53.680 52.037 -0.080 0.000 0.628 97 A CB -0.522 18.486 19.000 0.013 0.000 0.814 97 A HN 0.422 nan 8.150 nan 0.000 0.444 98 A N -0.921 121.670 122.820 -0.381 0.000 1.930 98 A HA -0.055 4.264 4.320 -0.002 0.000 0.217 98 A C 2.235 179.607 177.584 -0.353 0.000 1.175 98 A CA 1.686 53.373 52.037 -0.583 0.000 0.627 98 A CB -0.456 17.657 19.000 -1.478 0.000 0.815 98 A HN 0.570 nan 8.150 nan 0.000 0.443 99 M N -0.540 119.006 119.600 -0.089 0.000 2.175 99 M HA -0.033 4.446 4.480 -0.002 0.000 0.264 99 M C 1.774 178.138 176.300 0.106 0.000 1.063 99 M CA 1.477 56.897 55.300 0.199 0.000 1.119 99 M CB -0.262 32.556 32.600 0.363 0.000 1.377 99 M HN 0.430 nan 8.290 nan 0.000 0.415 100 I N 0.154 120.783 120.570 0.098 0.000 2.361 100 I HA -0.316 3.853 4.170 -0.002 0.000 0.251 100 I C 2.283 178.434 176.117 0.057 0.000 1.133 100 I CA 0.812 62.153 61.300 0.069 0.000 1.413 100 I CB -0.856 37.176 38.000 0.054 0.000 1.073 100 I HN 0.444 nan 8.210 nan 0.000 0.424 101 N N 1.517 120.221 118.700 0.007 0.000 2.036 101 N HA -0.220 4.519 4.740 -0.002 0.000 0.195 101 N C 1.951 177.523 175.510 0.103 0.000 1.037 101 N CA 1.897 54.968 53.050 0.035 0.000 0.855 101 N CB -0.127 38.374 38.487 0.024 0.000 1.033 101 N HN 0.286 nan 8.380 nan 0.000 0.423 102 M N -0.116 119.492 119.600 0.013 0.000 2.117 102 M HA -0.129 4.350 4.480 -0.002 0.000 0.262 102 M C 2.206 178.465 176.300 -0.068 0.000 1.065 102 M CA 1.089 56.317 55.300 -0.121 0.000 1.114 102 M CB -0.143 32.266 32.600 -0.317 0.000 1.361 102 M HN -0.051 nan 8.290 nan 0.000 0.408 103 V N -0.337 119.575 119.914 -0.005 0.000 2.515 103 V HA -0.245 3.874 4.120 -0.002 0.000 0.250 103 V C 2.035 178.166 176.094 0.062 0.000 1.058 103 V CA 1.596 63.897 62.300 0.001 0.000 1.064 103 V CB -0.721 31.098 31.823 -0.006 0.000 0.675 103 V HN 0.381 nan 8.190 nan 0.000 0.461 104 F N 0.695 120.630 119.950 -0.025 0.000 2.146 104 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 104 F C 2.574 178.393 175.800 0.030 0.000 1.096 104 F CA 2.274 60.281 58.000 0.011 0.000 1.275 104 F CB -0.082 38.941 39.000 0.040 0.000 1.008 104 F HN 0.117 nan 8.300 nan 0.000 0.480 105 Q N 0.291 120.277 119.800 0.311 0.000 2.187 105 Q HA -0.140 4.199 4.340 -0.002 0.000 0.199 105 Q C 1.627 177.677 176.000 0.084 0.000 0.957 105 Q CA 1.761 57.705 55.803 0.235 0.000 0.857 105 Q CB -0.014 28.904 28.738 0.299 0.000 0.929 105 Q HN 0.645 nan 8.270 nan 0.000 0.453 106 M N -2.673 116.937 119.600 0.017 0.000 2.347 106 M HA 0.446 4.925 4.480 -0.002 0.000 0.324 106 M C 0.398 176.680 176.300 -0.030 0.000 1.028 106 M CA 0.209 55.506 55.300 -0.005 0.000 0.988 106 M CB 1.455 34.039 32.600 -0.026 0.000 1.528 106 M HN 0.051 nan 8.290 nan 0.000 0.550 107 G N 1.713 110.482 108.800 -0.052 0.000 2.731 107 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.686 107 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.686 107 G C -0.050 174.826 174.900 -0.040 0.000 1.395 107 G CA 0.009 45.075 45.100 -0.057 0.000 0.870 107 G HN 0.553 nan 8.290 nan 0.000 0.591 108 E N -0.178 119.999 120.200 -0.040 0.000 2.147 108 E HA -0.260 4.089 4.350 -0.002 0.000 0.199 108 E C 2.782 179.375 176.600 -0.011 0.000 1.005 108 E CA 2.439 58.821 56.400 -0.030 0.000 0.810 108 E CB -0.094 29.587 29.700 -0.032 0.000 0.736 108 E HN 0.815 nan 8.360 nan 0.000 0.460 109 T N -2.170 112.380 114.554 -0.007 0.000 2.698 109 T HA -0.065 4.284 4.350 -0.002 0.000 0.260 109 T C 2.089 176.814 174.700 0.040 0.000 1.044 109 T CA 1.006 63.113 62.100 0.011 0.000 1.149 109 T CB -1.070 67.799 68.868 0.001 0.000 0.864 109 T HN 0.197 nan 8.240 nan 0.000 0.419 110 G N 1.442 110.267 108.800 0.041 0.000 2.529 110 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.219 110 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.219 110 G C 1.695 176.679 174.900 0.140 0.000 1.177 110 G CA 1.317 46.471 45.100 0.089 0.000 0.773 110 G HN 0.484 nan 8.290 nan 0.000 0.573 111 V N 1.507 121.434 119.914 0.022 0.000 2.626 111 V HA -0.064 4.055 4.120 -0.002 0.000 0.252 111 V C 3.237 179.403 176.094 0.121 0.000 1.067 111 V CA 1.715 64.001 62.300 -0.022 0.000 1.081 111 V CB -0.692 31.064 31.823 -0.112 0.000 0.686 111 V HN 0.503 nan 8.190 nan 0.000 0.468 112 A N 0.690 123.566 122.820 0.093 0.000 2.070 112 A HA -0.022 4.297 4.320 -0.002 0.000 0.220 112 A C 2.215 179.864 177.584 0.109 0.000 1.159 112 A CA 1.451 53.539 52.037 0.084 0.000 0.656 112 A CB -0.770 18.252 19.000 0.038 0.000 0.800 112 A HN 0.554 nan 8.150 nan 0.000 0.453 113 G N -2.145 106.742 108.800 0.146 0.000 2.956 113 G HA2 0.170 4.129 3.960 -0.002 0.000 0.207 113 G HA3 0.170 4.129 3.960 -0.002 0.000 0.207 113 G C 0.280 175.126 174.900 -0.089 0.000 1.162 113 G CA 0.024 45.144 45.100 0.033 0.000 0.796 113 G HN 0.373 nan 8.290 nan 0.000 0.527 114 F N 1.168 121.099 119.950 -0.031 0.000 2.986 114 F HA 0.247 4.773 4.527 -0.003 0.000 0.297 114 F C 1.958 177.737 175.800 -0.035 0.000 1.210 114 F CA -0.457 57.523 58.000 -0.034 0.000 1.346 114 F CB 0.046 39.010 39.000 -0.060 0.000 1.007 114 F HN -0.060 nan 8.300 nan 0.000 0.512 115 T N -0.714 113.876 114.554 0.059 0.000 2.684 115 T HA -0.215 4.134 4.350 -0.002 0.000 0.267 115 T C 2.044 176.754 174.700 0.017 0.000 1.036 115 T CA 1.671 63.791 62.100 0.033 0.000 1.148 115 T CB -0.069 68.800 68.868 0.002 0.000 0.863 115 T HN 0.272 nan 8.240 nan 0.000 0.436 116 N N 1.120 119.818 118.700 -0.002 0.000 2.084 116 N HA -0.036 4.703 4.740 -0.002 0.000 0.190 116 N C 2.217 177.726 175.510 -0.002 0.000 1.030 116 N CA 1.173 54.215 53.050 -0.012 0.000 0.849 116 N CB -0.588 37.882 38.487 -0.028 0.000 1.012 116 N HN 0.288 nan 8.380 nan 0.000 0.423 117 S N 1.085 116.806 115.700 0.035 0.000 2.382 117 S HA -0.014 4.455 4.470 -0.002 0.000 0.228 117 S C 2.009 176.600 174.600 -0.015 0.000 1.027 117 S CA 0.886 59.106 58.200 0.035 0.000 0.991 117 S CB -0.117 63.163 63.200 0.133 0.000 0.823 117 S HN 0.324 nan 8.310 nan 0.000 0.469 118 M N 0.673 120.278 119.600 0.009 0.000 2.229 118 M HA -0.046 4.433 4.480 -0.002 0.000 0.264 118 M C 2.439 178.721 176.300 -0.031 0.000 1.063 118 M CA 1.016 56.307 55.300 -0.014 0.000 1.114 118 M CB -0.318 32.295 32.600 0.022 0.000 1.387 118 M HN 0.237 nan 8.290 nan 0.000 0.420 119 R N 0.751 121.234 120.500 -0.030 0.000 2.092 119 R HA -0.112 4.227 4.340 -0.002 0.000 0.231 119 R C 1.887 178.135 176.300 -0.086 0.000 1.119 119 R CA 1.430 57.502 56.100 -0.046 0.000 0.970 119 R CB -0.109 30.170 30.300 -0.035 0.000 0.864 119 R HN 0.337 nan 8.270 nan 0.000 0.440 120 M N -0.107 119.436 119.600 -0.095 0.000 2.200 120 M HA -0.110 4.369 4.480 -0.002 0.000 0.265 120 M C 2.342 178.497 176.300 -0.243 0.000 1.066 120 M CA 1.606 56.815 55.300 -0.152 0.000 1.127 120 M CB -0.072 32.457 32.600 -0.119 0.000 1.379 120 M HN 0.180 nan 8.290 nan 0.000 0.420 121 M N -0.341 119.157 119.600 -0.171 0.000 2.086 121 M HA -0.281 4.198 4.480 -0.002 0.000 0.261 121 M C 2.320 178.481 176.300 -0.231 0.000 1.067 121 M CA 1.880 57.073 55.300 -0.178 0.000 1.116 121 M CB -0.389 32.202 32.600 -0.015 0.000 1.348 121 M HN 0.288 nan 8.290 nan 0.000 0.407 122 Q N 0.182 119.910 119.800 -0.119 0.000 2.170 122 Q HA -0.229 4.110 4.340 -0.002 0.000 0.203 122 Q C 1.649 177.554 176.000 -0.158 0.000 0.976 122 Q CA 1.453 57.203 55.803 -0.088 0.000 0.858 122 Q CB 0.029 28.745 28.738 -0.035 0.000 0.907 122 Q HN 0.574 nan 8.270 nan 0.000 0.433 123 Q N -0.019 119.655 119.800 -0.211 0.000 2.472 123 Q HA -0.023 4.316 4.340 -0.002 0.000 0.208 123 Q C -0.408 175.381 176.000 -0.351 0.000 0.958 123 Q CA 0.461 56.131 55.803 -0.222 0.000 0.932 123 Q CB 0.332 28.960 28.738 -0.184 0.000 1.007 123 Q HN 0.255 nan 8.270 nan 0.000 0.508 124 K N 0.235 120.255 120.400 -0.633 0.000 3.117 124 K HA -0.195 4.124 4.320 -0.002 0.000 0.269 124 K C -0.842 175.059 176.600 -1.165 0.000 1.098 124 K CA 0.547 56.096 56.287 -1.231 0.000 0.785 124 K CB -1.573 30.503 32.500 -0.706 0.000 1.242 124 K HN 0.260 nan 8.250 nan 0.000 0.491 125 R N 0.385 120.421 120.500 -0.774 0.000 2.565 125 R HA 0.123 4.462 4.340 -0.002 0.000 0.286 125 R C 0.581 176.678 176.300 -0.338 0.000 1.256 125 R CA -0.384 55.449 56.100 -0.444 0.000 1.238 125 R CB -0.097 30.050 30.300 -0.254 0.000 1.153 125 R HN 0.272 nan 8.270 nan 0.000 0.553 126 W N 1.102 122.397 121.300 -0.007 0.000 2.378 126 W HA -0.098 4.562 4.660 -0.000 0.000 0.313 126 W C 1.152 177.677 176.519 0.010 0.000 1.197 126 W CA 0.597 57.944 57.345 0.003 0.000 1.304 126 W CB -0.036 29.438 29.460 0.024 0.000 1.148 126 W HN 0.416 nan 8.180 nan 0.000 0.494 127 D N 0.214 120.730 120.400 0.194 0.000 2.178 127 D HA -0.153 4.486 4.640 -0.002 0.000 0.201 127 D C 1.744 178.090 176.300 0.077 0.000 0.980 127 D CA 1.477 55.554 54.000 0.128 0.000 0.842 127 D CB -0.308 40.546 40.800 0.091 0.000 0.948 127 D HN 0.270 nan 8.370 nan 0.000 0.472 128 E N 0.409 120.630 120.200 0.035 0.000 2.047 128 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 128 E C 2.156 178.767 176.600 0.019 0.000 0.987 128 E CA 0.944 57.349 56.400 0.008 0.000 0.799 128 E CB -0.105 29.576 29.700 -0.031 0.000 0.752 128 E HN 0.228 nan 8.360 nan 0.000 0.449 129 A N 1.558 124.392 122.820 0.022 0.000 1.940 129 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 129 A C 2.397 180.027 177.584 0.077 0.000 1.176 129 A CA 1.746 53.801 52.037 0.030 0.000 0.631 129 A CB -0.700 18.317 19.000 0.029 0.000 0.814 129 A HN 0.297 nan 8.150 nan 0.000 0.446 130 A N -0.653 122.238 122.820 0.118 0.000 1.933 130 A HA 0.007 4.326 4.320 -0.002 0.000 0.218 130 A C 2.235 179.867 177.584 0.082 0.000 1.175 130 A CA 1.799 53.920 52.037 0.141 0.000 0.628 130 A CB -0.826 18.263 19.000 0.149 0.000 0.814 130 A HN 0.378 nan 8.150 nan 0.000 0.444 131 V N 0.909 120.851 119.914 0.046 0.000 2.270 131 V HA -0.251 3.868 4.120 -0.002 0.000 0.245 131 V C 2.509 178.599 176.094 -0.007 0.000 1.043 131 V CA 2.074 64.374 62.300 0.001 0.000 1.014 131 V CB -0.909 30.914 31.823 -0.000 0.000 0.645 131 V HN 0.733 nan 8.190 nan 0.000 0.447 132 N N 0.278 118.990 118.700 0.021 0.000 2.104 132 N HA -0.161 4.578 4.740 -0.002 0.000 0.190 132 N C 1.882 177.450 175.510 0.095 0.000 1.024 132 N CA 1.551 54.620 53.050 0.031 0.000 0.853 132 N CB -0.120 38.386 38.487 0.032 0.000 1.008 132 N HN 0.424 nan 8.380 nan 0.000 0.424 133 L N 0.767 122.093 121.223 0.172 0.000 2.131 133 L HA -0.125 4.214 4.340 -0.002 0.000 0.210 133 L C 2.515 179.589 176.870 0.341 0.000 1.092 133 L CA 1.084 56.153 54.840 0.382 0.000 0.759 133 L CB -0.383 41.938 42.059 0.437 0.000 0.903 133 L HN 0.175 nan 8.230 nan 0.000 0.435 134 A N -0.391 122.439 122.820 0.017 0.000 2.067 134 A HA -0.113 4.206 4.320 -0.002 0.000 0.219 134 A C 1.306 178.712 177.584 -0.296 0.000 1.158 134 A CA 0.847 52.621 52.037 -0.439 0.000 0.661 134 A CB -0.244 18.324 19.000 -0.720 0.000 0.801 134 A HN 0.279 nan 8.150 nan 0.000 0.452 135 K N 1.828 122.185 120.400 -0.073 0.000 2.502 135 K HA 0.225 4.544 4.320 -0.002 0.000 0.244 135 K C -0.576 176.053 176.600 0.048 0.000 1.249 135 K CA 0.340 56.611 56.287 -0.025 0.000 1.193 135 K CB -0.353 32.128 32.500 -0.032 0.000 1.674 135 K HN 0.488 nan 8.250 nan 0.000 0.302 136 S N -0.967 114.822 115.700 0.148 0.000 2.547 136 S HA 0.264 4.733 4.470 -0.002 0.000 0.270 136 S C 0.589 175.362 174.600 0.289 0.000 1.150 136 S CA -1.135 57.195 58.200 0.218 0.000 0.850 136 S CB 2.205 65.659 63.200 0.424 0.000 1.118 136 S HN 0.500 nan 8.310 nan 0.000 0.461 137 R N 0.323 120.968 120.500 0.241 0.000 2.096 137 R HA -0.158 4.181 4.340 -0.002 0.000 0.240 137 R C 1.902 178.392 176.300 0.316 0.000 1.139 137 R CA 2.458 58.696 56.100 0.229 0.000 0.952 137 R CB -0.616 29.804 30.300 0.200 0.000 0.854 137 R HN 0.805 nan 8.270 nan 0.000 0.436 138 W N 0.468 121.908 121.300 0.233 0.000 2.304 138 W HA -0.329 4.331 4.660 -0.000 0.000 0.315 138 W C 1.904 178.573 176.519 0.249 0.000 1.233 138 W CA 2.075 59.573 57.345 0.255 0.000 1.261 138 W CB -0.896 28.783 29.460 0.365 0.000 1.150 138 W HN 0.277 nan 8.180 nan 0.000 0.494 139 Y N 1.389 121.722 120.300 0.056 0.000 2.220 139 Y HA -0.162 4.388 4.550 -0.001 0.000 0.291 139 Y C 2.203 178.013 175.900 -0.150 0.000 1.129 139 Y CA 2.629 60.562 58.100 -0.279 0.000 1.161 139 Y CB -0.988 37.421 38.460 -0.085 0.000 0.997 139 Y HN -0.002 nan 8.280 nan 0.000 0.522 140 N N -0.381 118.413 118.700 0.157 0.000 2.166 140 N HA -0.194 4.545 4.740 -0.002 0.000 0.186 140 N C 1.686 177.169 175.510 -0.044 0.000 1.019 140 N CA 1.527 54.606 53.050 0.048 0.000 0.856 140 N CB -0.061 38.499 38.487 0.122 0.000 0.993 140 N HN 0.393 nan 8.380 nan 0.000 0.426 141 Q N -0.510 119.285 119.800 -0.008 0.000 2.062 141 Q HA 0.032 4.371 4.340 -0.002 0.000 0.196 141 Q C 0.610 176.560 176.000 -0.083 0.000 0.967 141 Q CA 1.185 56.976 55.803 -0.020 0.000 0.832 141 Q CB -0.269 28.501 28.738 0.053 0.000 0.899 141 Q HN 0.434 nan 8.270 nan 0.000 0.442 142 T N -1.374 113.091 114.554 -0.148 0.000 3.390 142 T HA 0.305 4.654 4.350 -0.002 0.000 0.351 142 T C -2.307 172.170 174.700 -0.371 0.000 1.759 142 T CA -1.647 60.341 62.100 -0.187 0.000 1.561 142 T CB 1.289 70.107 68.868 -0.083 0.000 1.011 142 T HN -0.091 nan 8.240 nan 0.000 0.689 143 P HA -0.071 nan 4.420 nan 0.000 0.216 143 P C 1.241 178.267 177.300 -0.457 0.000 1.153 143 P CA 1.027 63.736 63.100 -0.652 0.000 0.848 143 P CB 0.212 31.548 31.700 -0.607 0.000 0.787 144 N N -0.257 118.270 118.700 -0.289 0.000 2.142 144 N HA -0.127 4.612 4.740 -0.002 0.000 0.186 144 N C 1.974 177.374 175.510 -0.183 0.000 1.023 144 N CA 0.860 53.785 53.050 -0.207 0.000 0.852 144 N CB -0.755 37.643 38.487 -0.149 0.000 0.998 144 N HN 0.155 nan 8.380 nan 0.000 0.424 145 R N 0.813 121.217 120.500 -0.161 0.000 2.070 145 R HA -0.031 4.308 4.340 -0.002 0.000 0.233 145 R C 2.021 178.262 176.300 -0.098 0.000 1.137 145 R CA 1.393 57.450 56.100 -0.072 0.000 0.945 145 R CB -0.286 30.025 30.300 0.018 0.000 0.845 145 R HN 0.175 nan 8.270 nan 0.000 0.430 146 A N 1.846 124.449 122.820 -0.361 0.000 1.892 146 A HA -0.232 4.088 4.320 -0.002 0.000 0.218 146 A C 2.006 179.460 177.584 -0.217 0.000 1.188 146 A CA 1.950 53.577 52.037 -0.683 0.000 0.631 146 A CB -0.480 17.811 19.000 -1.181 0.000 0.822 146 A HN 0.356 nan 8.150 nan 0.000 0.447 147 K N -0.629 119.683 120.400 -0.147 0.000 2.063 147 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 147 K C 2.222 178.825 176.600 0.005 0.000 1.048 147 K CA 1.426 57.712 56.287 -0.002 0.000 0.928 147 K CB -0.297 32.181 32.500 -0.036 0.000 0.713 147 K HN 0.457 nan 8.250 nan 0.000 0.442 148 R N 0.741 121.202 120.500 -0.064 0.000 2.081 148 R HA -0.095 4.244 4.340 -0.002 0.000 0.235 148 R C 2.431 178.794 176.300 0.105 0.000 1.131 148 R CA 1.243 57.279 56.100 -0.107 0.000 0.960 148 R CB -0.507 29.556 30.300 -0.395 0.000 0.856 148 R HN -0.001 nan 8.270 nan 0.000 0.436 149 V N 1.358 121.392 119.914 0.199 0.000 2.358 149 V HA -0.215 3.905 4.120 -0.002 0.000 0.246 149 V C 2.257 178.485 176.094 0.223 0.000 1.047 149 V CA 1.590 64.037 62.300 0.245 0.000 1.035 149 V CB -0.341 31.732 31.823 0.416 0.000 0.658 149 V HN 0.271 nan 8.190 nan 0.000 0.452 150 I N -0.081 120.693 120.570 0.340 0.000 2.179 150 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 150 I C 2.543 178.806 176.117 0.242 0.000 1.088 150 I CA 1.878 63.406 61.300 0.380 0.000 1.357 150 I CB -0.711 37.482 38.000 0.322 0.000 1.051 150 I HN 0.292 nan 8.210 nan 0.000 0.409 151 T N 0.139 114.779 114.554 0.143 0.000 2.759 151 T HA -0.174 4.175 4.350 -0.002 0.000 0.269 151 T C 1.869 176.594 174.700 0.041 0.000 1.042 151 T CA 2.015 64.165 62.100 0.083 0.000 1.140 151 T CB -0.360 68.536 68.868 0.047 0.000 0.864 151 T HN 0.401 nan 8.240 nan 0.000 0.455 152 T N 1.389 115.956 114.554 0.022 0.000 2.746 152 T HA -0.001 4.348 4.350 -0.002 0.000 0.267 152 T C 1.607 176.189 174.700 -0.196 0.000 1.039 152 T CA 1.055 63.076 62.100 -0.132 0.000 1.142 152 T CB -0.531 68.225 68.868 -0.188 0.000 0.866 152 T HN 0.398 nan 8.240 nan 0.000 0.444 153 F N 0.926 120.809 119.950 -0.113 0.000 2.146 153 F HA 0.010 4.537 4.527 -0.001 0.000 0.298 153 F C 2.844 178.477 175.800 -0.279 0.000 1.096 153 F CA 0.796 58.677 58.000 -0.198 0.000 1.275 153 F CB -0.100 38.905 39.000 0.009 0.000 1.008 153 F HN -0.054 nan 8.300 nan 0.000 0.480 154 R N 0.275 120.856 120.500 0.135 0.000 2.073 154 R HA -0.167 4.172 4.340 -0.002 0.000 0.234 154 R C 2.276 178.533 176.300 -0.072 0.000 1.134 154 R CA 2.101 58.262 56.100 0.102 0.000 0.952 154 R CB -0.490 29.891 30.300 0.135 0.000 0.850 154 R HN 0.365 nan 8.270 nan 0.000 0.433 155 T N -3.949 110.543 114.554 -0.104 0.000 3.009 155 T HA 0.125 4.475 4.350 -0.002 0.000 0.258 155 T C 1.410 175.957 174.700 -0.255 0.000 1.063 155 T CA 0.739 62.758 62.100 -0.135 0.000 1.139 155 T CB 0.208 69.031 68.868 -0.076 0.000 0.890 155 T HN 0.430 nan 8.240 nan 0.000 0.471 156 G N 1.682 110.261 108.800 -0.369 0.000 2.153 156 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.252 156 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.252 156 G C 0.263 174.948 174.900 -0.360 0.000 0.994 156 G CA 0.891 45.739 45.100 -0.420 0.000 0.698 156 G HN 1.262 nan 8.290 nan 0.000 0.521 157 T N -4.519 109.851 114.554 -0.307 0.000 2.910 157 T HA 0.584 4.933 4.350 -0.002 0.000 0.287 157 T C 0.453 174.994 174.700 -0.264 0.000 1.050 157 T CA -0.447 61.501 62.100 -0.253 0.000 1.011 157 T CB 1.367 70.189 68.868 -0.078 0.000 1.195 157 T HN 0.290 nan 8.240 nan 0.000 0.540 158 W N 0.279 121.579 121.300 -0.001 0.000 3.388 158 W HA 0.239 4.899 4.660 -0.001 0.000 0.324 158 W C 0.976 177.556 176.519 0.102 0.000 1.250 158 W CA -0.540 56.836 57.345 0.051 0.000 1.809 158 W CB -0.011 29.456 29.460 0.012 0.000 1.083 158 W HN 0.724 nan 8.180 nan 0.000 0.685 159 D N 0.918 121.446 120.400 0.212 0.000 2.172 159 D HA -0.236 4.403 4.640 -0.002 0.000 0.196 159 D C 2.189 178.568 176.300 0.132 0.000 0.999 159 D CA 1.824 55.911 54.000 0.146 0.000 0.856 159 D CB -0.639 40.206 40.800 0.075 0.000 0.934 159 D HN 0.220 nan 8.370 nan 0.000 0.453 160 A N -0.609 122.293 122.820 0.136 0.000 2.119 160 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 160 A C 1.357 178.871 177.584 -0.117 0.000 1.153 160 A CA 0.726 52.752 52.037 -0.017 0.000 0.692 160 A CB -0.494 18.460 19.000 -0.077 0.000 0.799 160 A HN 0.266 nan 8.150 nan 0.000 0.458 161 Y N -0.078 120.291 120.300 0.115 0.000 2.467 161 Y HA 0.210 4.759 4.550 -0.002 0.000 0.250 161 Y C 0.943 176.869 175.900 0.043 0.000 1.155 161 Y CA -0.053 58.098 58.100 0.085 0.000 1.249 161 Y CB 0.334 38.867 38.460 0.123 0.000 1.146 161 Y HN 0.161 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.504 120.400 0.173 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.344 56.287 0.095 0.000 0.838 162 K CB 0.000 32.555 32.500 0.092 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543