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 2fk9_1_A DATA FIRST_RESID -9 DATA SEQUENCE HSSGLVPXXX XXXXTMKFNG YLRVRIGEAV GLQPTRWSLR HSLFKKGHQL DATA SEQUENCE LDPYLTVSVD QVRVGQTSTK QKTNKPTYNE EFCANVTDGG HLELAVFHET DATA SEQUENCE PLGYDHFVAN CTLQFQELLR TTGASDTFEG WVDLEPEGKV FVVITLT 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 -9 H HA 0.000 nan 4.556 nan 0.000 0.296 -9 H C 0.000 175.329 175.328 0.002 0.000 0.993 -9 H CA 0.000 56.049 56.048 0.001 0.000 1.023 -9 H CB 0.000 29.762 29.762 0.001 0.000 1.292 -8 S N 1.045 116.793 115.700 0.081 0.000 2.560 -8 S HA 0.039 4.509 4.470 0.000 0.000 0.284 -8 S C 1.085 175.721 174.600 0.060 0.000 1.327 -8 S CA 0.242 58.472 58.200 0.050 0.000 1.055 -8 S CB 0.390 63.604 63.200 0.023 0.000 0.868 -8 S HN 0.669 nan 8.310 nan 0.000 0.506 -7 S N 2.780 118.505 115.700 0.041 0.000 2.582 -7 S HA 0.269 4.739 4.470 0.000 0.000 0.234 -7 S C 0.993 175.608 174.600 0.024 0.000 0.961 -7 S CA -0.029 58.191 58.200 0.033 0.000 0.953 -7 S CB 0.305 63.521 63.200 0.026 0.000 0.800 -7 S HN 0.800 nan 8.310 nan 0.000 0.471 -6 G N 1.394 110.208 108.800 0.023 0.000 3.523 -6 G HA2 0.383 4.343 3.960 0.000 0.000 0.270 -6 G HA3 0.383 4.343 3.960 0.000 0.000 0.270 -6 G C 0.168 175.078 174.900 0.018 0.000 1.134 -6 G CA -0.618 44.492 45.100 0.018 0.000 0.825 -6 G HN 0.488 nan 8.290 nan 0.000 0.534 -5 L N 1.187 122.422 121.223 0.021 0.000 2.578 -5 L HA -0.002 4.338 4.340 0.000 0.000 0.279 -5 L C 0.434 177.315 176.870 0.017 0.000 1.227 -5 L CA -0.145 54.708 54.840 0.020 0.000 0.900 -5 L CB 0.813 42.885 42.059 0.023 0.000 1.144 -5 L HN -0.140 nan 8.230 nan 0.000 0.496 -4 V N 5.666 125.590 119.914 0.016 0.000 2.439 -4 V HA 0.137 4.257 4.120 0.000 0.000 0.271 -4 V C -0.864 175.240 176.094 0.016 0.000 1.040 -4 V CA -1.237 61.073 62.300 0.017 0.000 1.002 -4 V CB 0.164 31.997 31.823 0.017 0.000 1.000 -4 V HN 0.750 nan 8.190 nan 0.000 0.477 6 M N 0.165 119.792 119.600 0.046 0.000 2.643 6 M HA 0.639 5.119 4.480 0.000 0.000 0.276 6 M C -2.443 173.902 176.300 0.075 0.000 1.200 6 M CA -0.854 54.477 55.300 0.050 0.000 0.863 6 M CB 2.009 34.636 32.600 0.046 0.000 1.711 6 M HN -0.161 nan 8.290 nan 0.000 0.492 7 K N 1.270 121.709 120.400 0.064 0.000 2.238 7 K HA 0.639 4.959 4.320 0.000 0.000 0.239 7 K C -1.483 175.166 176.600 0.083 0.000 0.987 7 K CA -0.441 55.898 56.287 0.086 0.000 0.857 7 K CB 2.158 34.684 32.500 0.045 0.000 1.154 7 K HN 0.728 nan 8.250 nan 0.000 0.439 8 F N 1.939 121.837 119.950 -0.088 0.000 2.408 8 F HA 0.315 4.842 4.527 0.000 0.000 0.344 8 F C -0.358 175.303 175.800 -0.232 0.000 1.112 8 F CA -0.523 57.356 58.000 -0.201 0.000 1.096 8 F CB 0.736 39.472 39.000 -0.440 0.000 1.129 8 F HN 0.280 nan 8.300 nan 0.000 0.486 9 N N 4.591 122.662 118.700 -1.048 0.000 2.448 9 N HA 0.633 5.374 4.740 0.000 0.000 0.279 9 N C -0.393 174.462 175.510 -1.093 0.000 1.025 9 N CA -0.374 52.165 53.050 -0.852 0.000 0.898 9 N CB 1.816 40.064 38.487 -0.398 0.000 1.303 9 N HN 0.972 nan 8.380 nan 0.000 0.495 10 G N 0.808 109.042 108.800 -0.943 0.000 2.336 10 G HA2 0.103 4.063 3.960 0.000 0.000 0.286 10 G HA3 0.103 4.063 3.960 0.000 0.000 0.286 10 G C -2.434 172.439 174.900 -0.044 0.000 1.269 10 G CA -0.594 44.213 45.100 -0.488 0.000 0.873 10 G HN 0.309 nan 8.290 nan 0.000 0.494 11 Y N -0.097 120.240 120.300 0.061 0.000 2.360 11 Y HA 0.761 5.311 4.550 0.000 0.000 0.337 11 Y C -0.340 175.691 175.900 0.220 0.000 1.039 11 Y CA -1.095 57.074 58.100 0.116 0.000 1.109 11 Y CB 1.816 40.319 38.460 0.072 0.000 1.201 11 Y HN 0.611 nan 8.280 nan 0.000 0.458 12 L N 6.477 127.530 121.223 -0.283 0.000 2.313 12 L HA 0.623 4.963 4.340 0.000 0.000 0.283 12 L C -1.359 175.350 176.870 -0.269 0.000 1.013 12 L CA -0.542 54.219 54.840 -0.133 0.000 0.816 12 L CB 1.154 43.205 42.059 -0.014 0.000 1.236 12 L HN 0.630 nan 8.230 nan 0.000 0.419 13 R N 4.550 125.019 120.500 -0.051 0.000 2.439 13 R HA 0.684 5.024 4.340 0.000 0.000 0.310 13 R C -1.555 174.783 176.300 0.063 0.000 0.955 13 R CA -0.816 55.291 56.100 0.011 0.000 0.853 13 R CB 2.146 32.498 30.300 0.088 0.000 1.171 13 R HN 0.482 nan 8.270 nan 0.000 0.449 14 V N 4.262 124.238 119.914 0.103 0.000 2.448 14 V HA 0.463 4.583 4.120 0.000 0.000 0.295 14 V C -0.389 175.807 176.094 0.170 0.000 1.025 14 V CA -0.925 61.457 62.300 0.137 0.000 0.859 14 V CB 1.836 33.761 31.823 0.170 0.000 0.988 14 V HN 0.627 nan 8.190 nan 0.000 0.431 15 R N 4.817 125.390 120.500 0.122 0.000 2.494 15 R HA 0.674 5.014 4.340 0.000 0.000 0.305 15 R C -1.017 175.367 176.300 0.140 0.000 0.959 15 R CA -0.539 55.627 56.100 0.110 0.000 0.864 15 R CB 1.496 31.837 30.300 0.069 0.000 1.159 15 R HN 0.466 nan 8.270 nan 0.000 0.446 16 I N 2.440 123.120 120.570 0.183 0.000 2.339 16 I HA 0.397 4.567 4.170 0.000 0.000 0.290 16 I C 1.025 177.281 176.117 0.232 0.000 0.994 16 I CA -0.256 61.166 61.300 0.204 0.000 1.191 16 I CB 1.046 39.179 38.000 0.223 0.000 1.343 16 I HN 0.800 nan 8.210 nan 0.000 0.458 17 G N 6.384 115.322 108.800 0.230 0.000 3.199 17 G HA2 0.211 4.171 3.960 0.000 0.000 0.184 17 G HA3 0.211 4.171 3.960 0.000 0.000 0.184 17 G C -0.027 174.986 174.900 0.188 0.000 1.974 17 G CA -0.146 45.060 45.100 0.176 0.000 0.885 17 G HN 0.573 nan 8.290 nan 0.000 0.575 18 E N -0.070 120.195 120.200 0.109 0.000 2.242 18 E HA 0.572 4.922 4.350 0.000 0.000 0.275 18 E C -0.477 176.304 176.600 0.302 0.000 1.002 18 E CA -0.578 55.924 56.400 0.169 0.000 0.841 18 E CB 1.921 31.729 29.700 0.181 0.000 1.109 18 E HN 0.467 nan 8.360 nan 0.000 0.394 19 A N 1.571 124.576 122.820 0.309 0.000 2.356 19 A HA 0.720 5.040 4.320 0.000 0.000 0.323 19 A C -0.632 177.116 177.584 0.274 0.000 1.119 19 A CA -0.664 51.585 52.037 0.354 0.000 0.790 19 A CB 1.178 20.363 19.000 0.308 0.000 1.273 19 A HN 0.416 nan 8.150 nan 0.000 0.452 20 V N -1.691 118.369 119.914 0.243 0.000 3.114 20 V HA 0.890 5.010 4.120 0.000 0.000 0.308 20 V C 0.583 176.708 176.094 0.051 0.000 1.168 20 V CA -0.102 62.262 62.300 0.106 0.000 1.015 20 V CB 0.950 32.787 31.823 0.023 0.000 1.050 20 V HN 2.674 nan 8.190 nan 0.000 0.433 21 G N 1.492 110.302 108.800 0.016 0.000 2.160 21 G HA2 -0.185 3.776 3.960 0.000 0.000 0.251 21 G HA3 -0.185 3.776 3.960 0.000 0.000 0.251 21 G C -0.106 174.796 174.900 0.004 0.000 1.008 21 G CA 0.449 45.547 45.100 -0.003 0.000 0.724 21 G HN 1.128 nan 8.290 nan 0.000 0.514 22 L N -0.556 120.677 121.223 0.017 0.000 2.456 22 L HA 0.475 4.815 4.340 0.000 0.000 0.272 22 L C 0.629 177.495 176.870 -0.007 0.000 1.189 22 L CA 0.059 54.900 54.840 0.002 0.000 0.846 22 L CB 1.063 43.131 42.059 0.016 0.000 1.111 22 L HN 0.303 nan 8.230 nan 0.000 0.475 23 Q N 4.018 123.804 119.800 -0.024 0.000 2.310 23 Q HA 0.425 4.765 4.340 0.000 0.000 0.270 23 Q C -2.517 173.470 176.000 -0.022 0.000 1.025 23 Q CA -1.620 54.173 55.803 -0.016 0.000 0.772 23 Q CB 2.119 30.849 28.738 -0.013 0.000 1.253 23 Q HN 0.221 nan 8.270 nan 0.000 0.450 24 P HA 0.026 nan 4.420 nan 0.000 0.266 24 P C -0.653 176.660 177.300 0.023 0.000 1.195 24 P CA -0.021 63.070 63.100 -0.015 0.000 0.768 24 P CB 0.583 32.264 31.700 -0.032 0.000 0.838 25 T N -0.462 114.129 114.554 0.063 0.000 2.828 25 T HA 0.188 4.538 4.350 0.000 0.000 0.290 25 T C 1.303 176.073 174.700 0.117 0.000 1.019 25 T CA -0.557 61.603 62.100 0.101 0.000 1.031 25 T CB 0.733 69.696 68.868 0.157 0.000 1.001 25 T HN 0.313 nan 8.240 nan 0.000 0.531 26 R N -0.046 120.529 120.500 0.125 0.000 2.105 26 R HA -0.116 4.224 4.340 0.000 0.000 0.239 26 R C 2.190 178.595 176.300 0.174 0.000 1.135 26 R CA 1.798 57.972 56.100 0.123 0.000 0.967 26 R CB -0.373 29.998 30.300 0.118 0.000 0.861 26 R HN 0.883 nan 8.270 nan 0.000 0.442 27 W N 0.632 121.953 121.300 0.036 0.000 2.335 27 W HA -0.198 4.461 4.660 -0.002 0.000 0.311 27 W C 1.762 178.345 176.519 0.107 0.000 1.213 27 W CA 1.891 59.264 57.345 0.046 0.000 1.274 27 W CB -0.385 29.004 29.460 -0.118 0.000 1.148 27 W HN 0.159 nan 8.180 nan 0.000 0.498 28 S N 1.247 117.049 115.700 0.170 0.000 2.382 28 S HA -0.185 4.285 4.470 0.000 0.000 0.228 28 S C 1.861 176.518 174.600 0.095 0.000 1.027 28 S CA 1.558 59.876 58.200 0.196 0.000 0.991 28 S CB -0.671 62.660 63.200 0.217 0.000 0.823 28 S HN 0.255 nan 8.310 nan 0.000 0.469 29 L N 0.682 121.939 121.223 0.057 0.000 2.191 29 L HA -0.038 4.302 4.340 0.000 0.000 0.212 29 L C 2.413 179.318 176.870 0.058 0.000 1.103 29 L CA 0.886 55.751 54.840 0.042 0.000 0.769 29 L CB -0.300 41.782 42.059 0.039 0.000 0.908 29 L HN 0.132 nan 8.230 nan 0.000 0.438 30 R N -1.407 119.043 120.500 -0.083 0.000 2.300 30 R HA 0.096 4.436 4.340 0.000 0.000 0.199 30 R C 0.859 176.731 176.300 -0.713 0.000 0.920 30 R CA 0.484 56.364 56.100 -0.366 0.000 1.046 30 R CB -0.058 29.926 30.300 -0.526 0.000 0.984 30 R HN 0.467 nan 8.270 nan 0.000 0.493 31 H N -1.713 117.218 119.070 -0.233 0.000 5.131 31 H HA 0.143 4.699 4.556 -0.000 0.000 0.094 31 H C 1.650 177.008 175.328 0.050 0.000 1.308 31 H CA 0.609 56.548 56.048 -0.182 0.000 0.586 31 H CB -0.488 29.079 29.762 -0.326 0.000 1.644 31 H HN -0.104 nan 8.280 nan 0.000 0.173 32 S N 0.333 116.220 115.700 0.313 0.000 2.383 32 S HA -0.083 4.387 4.470 0.000 0.000 0.229 32 S C 1.216 175.930 174.600 0.190 0.000 1.030 32 S CA 1.255 59.622 58.200 0.277 0.000 1.002 32 S CB -0.405 63.040 63.200 0.408 0.000 0.829 32 S HN 0.309 nan 8.310 nan 0.000 0.467 33 L N 0.936 122.235 121.223 0.127 0.000 2.848 33 L HA 0.410 4.750 4.340 0.000 0.000 0.240 33 L C -0.257 176.611 176.870 -0.004 0.000 1.232 33 L CA -0.502 54.336 54.840 -0.003 0.000 1.031 33 L CB -0.052 41.967 42.059 -0.067 0.000 1.338 33 L HN 0.281 nan 8.230 nan 0.000 0.509 34 F N 2.180 122.071 119.950 -0.099 0.000 2.445 34 F HA 0.200 4.727 4.527 -0.000 0.000 0.359 34 F C 1.068 176.805 175.800 -0.105 0.000 1.101 34 F CA -0.685 57.245 58.000 -0.117 0.000 1.177 34 F CB 0.108 39.022 39.000 -0.143 0.000 1.110 34 F HN 0.036 nan 8.300 nan 0.000 0.522 35 K N 3.982 123.968 120.400 -0.689 0.000 3.148 35 K HA -0.227 4.093 4.320 0.000 0.000 0.267 35 K C 0.236 176.668 176.600 -0.280 0.000 0.996 35 K CA 0.476 56.418 56.287 -0.575 0.000 0.737 35 K CB -0.672 31.364 32.500 -0.774 0.000 1.308 35 K HN 0.562 nan 8.250 nan 0.000 0.470 36 K N -0.677 119.568 120.400 -0.259 0.000 2.353 36 K HA 0.088 4.408 4.320 0.000 0.000 0.195 36 K C 1.403 177.935 176.600 -0.113 0.000 1.031 36 K CA 0.970 57.142 56.287 -0.192 0.000 1.079 36 K CB 0.919 33.225 32.500 -0.325 0.000 0.857 36 K HN 0.594 nan 8.250 nan 0.000 0.535 37 G N 2.111 110.832 108.800 -0.132 0.000 2.176 37 G HA2 -0.287 3.673 3.960 0.000 0.000 0.253 37 G HA3 -0.287 3.673 3.960 0.000 0.000 0.253 37 G C -0.079 174.849 174.900 0.045 0.000 0.979 37 G CA 0.852 45.938 45.100 -0.024 0.000 0.641 37 G HN 0.630 nan 8.290 nan 0.000 0.530 38 H N -3.114 115.938 119.070 -0.031 0.000 3.003 38 H HA 0.736 5.292 4.556 0.001 0.000 0.327 38 H C -0.627 174.690 175.328 -0.018 0.000 1.353 38 H CA -0.942 55.095 56.048 -0.019 0.000 1.142 38 H CB 0.591 30.351 29.762 -0.003 0.000 1.864 38 H HN -0.001 nan 8.280 nan 0.000 0.529 39 Q N 1.336 121.158 119.800 0.036 0.000 2.719 39 Q HA 0.397 4.737 4.340 0.000 0.000 0.376 39 Q C -1.214 174.869 176.000 0.139 0.000 0.856 39 Q CA -0.056 55.752 55.803 0.008 0.000 1.038 39 Q CB 0.889 29.609 28.738 -0.030 0.000 1.418 39 Q HN 0.504 nan 8.270 nan 0.000 0.395 40 L N 0.638 122.093 121.223 0.387 0.000 2.295 40 L HA 0.484 4.824 4.340 0.000 0.000 0.285 40 L C -0.126 176.863 176.870 0.198 0.000 1.035 40 L CA -0.735 54.230 54.840 0.209 0.000 0.806 40 L CB 1.025 43.147 42.059 0.105 0.000 1.214 40 L HN 0.215 nan 8.230 nan 0.000 0.426 41 L N 2.213 123.509 121.223 0.122 0.000 2.474 41 L HA 0.118 4.458 4.340 0.000 0.000 0.259 41 L C -0.215 176.844 176.870 0.315 0.000 1.232 41 L CA 0.066 55.017 54.840 0.184 0.000 0.821 41 L CB 0.305 42.454 42.059 0.149 0.000 1.108 41 L HN 0.547 nan 8.230 nan 0.000 0.495 42 D N 1.392 122.105 120.400 0.521 0.000 2.483 42 D HA 0.262 4.902 4.640 0.000 0.000 0.281 42 D C -2.399 174.073 176.300 0.287 0.000 1.174 42 D CA -1.124 53.043 54.000 0.278 0.000 0.938 42 D CB 0.690 41.577 40.800 0.145 0.000 1.002 42 D HN 0.154 nan 8.370 nan 0.000 0.501 43 P HA 0.237 nan 4.420 nan 0.000 0.288 43 P C -1.004 176.543 177.300 0.412 0.000 1.267 43 P CA -0.511 62.750 63.100 0.269 0.000 0.815 43 P CB 0.865 32.703 31.700 0.231 0.000 0.989 44 Y N 1.271 121.724 120.300 0.254 0.000 2.634 44 Y HA 0.789 5.339 4.550 0.001 0.000 0.340 44 Y C -1.649 174.301 175.900 0.084 0.000 1.058 44 Y CA -1.723 56.487 58.100 0.183 0.000 1.081 44 Y CB 1.327 39.865 38.460 0.131 0.000 1.295 44 Y HN 0.289 nan 8.280 nan 0.000 0.487 45 L N 2.405 123.658 121.223 0.049 0.000 2.365 45 L HA 0.729 5.069 4.340 0.000 0.000 0.273 45 L C -0.476 176.430 176.870 0.060 0.000 1.000 45 L CA -0.552 54.266 54.840 -0.036 0.000 0.819 45 L CB 2.207 44.139 42.059 -0.213 0.000 1.284 45 L HN 1.038 nan 8.230 nan 0.000 0.418 46 T N 1.393 116.014 114.554 0.113 0.000 2.907 46 T HA 0.668 5.019 4.350 0.000 0.000 0.284 46 T C -0.510 174.123 174.700 -0.112 0.000 1.004 46 T CA -0.693 61.415 62.100 0.013 0.000 1.063 46 T CB 1.683 70.631 68.868 0.133 0.000 0.992 46 T HN 0.315 nan 8.240 nan 0.000 0.483 47 V N 2.687 122.455 119.914 -0.244 0.000 2.409 47 V HA 0.598 4.718 4.120 0.000 0.000 0.291 47 V C -0.197 175.822 176.094 -0.125 0.000 1.020 47 V CA -0.658 61.507 62.300 -0.225 0.000 0.848 47 V CB 1.513 33.090 31.823 -0.409 0.000 0.990 47 V HN 1.145 nan 8.190 nan 0.000 0.430 48 S N 3.280 118.947 115.700 -0.054 0.000 2.568 48 S HA 0.741 5.212 4.470 0.000 0.000 0.293 48 S C -0.660 173.931 174.600 -0.015 0.000 1.089 48 S CA -0.701 57.485 58.200 -0.022 0.000 0.945 48 S CB 2.275 65.479 63.200 0.007 0.000 1.077 48 S HN 0.396 nan 8.310 nan 0.000 0.485 49 V N 2.698 122.610 119.914 -0.004 0.000 2.326 49 V HA 0.310 4.430 4.120 0.000 0.000 0.281 49 V C -0.733 175.319 176.094 -0.070 0.000 1.015 49 V CA -0.685 61.628 62.300 0.021 0.000 0.823 49 V CB 0.874 32.772 31.823 0.126 0.000 1.009 49 V HN 1.023 nan 8.190 nan 0.000 0.436 50 D N 4.812 125.040 120.400 -0.286 0.000 2.740 50 D HA -0.231 4.409 4.640 0.000 0.000 0.231 50 D C 0.947 177.183 176.300 -0.108 0.000 1.194 50 D CA 1.015 54.807 54.000 -0.346 0.000 0.673 50 D CB -0.476 40.204 40.800 -0.201 0.000 0.995 50 D HN 0.934 nan 8.370 nan 0.000 0.411 51 Q N -3.739 116.034 119.800 -0.043 0.000 2.374 51 Q HA -0.216 4.124 4.340 0.000 0.000 0.218 51 Q C -0.263 175.734 176.000 -0.005 0.000 0.691 51 Q CA 1.308 57.116 55.803 0.007 0.000 1.340 51 Q CB -1.108 27.642 28.738 0.019 0.000 1.498 51 Q HN 0.458 nan 8.270 nan 0.000 0.739 52 V N 1.131 121.037 119.914 -0.014 0.000 2.370 52 V HA 0.320 4.440 4.120 0.000 0.000 0.283 52 V C 0.532 176.619 176.094 -0.012 0.000 1.023 52 V CA -0.609 61.685 62.300 -0.010 0.000 0.857 52 V CB 1.612 33.431 31.823 -0.008 0.000 0.985 52 V HN 0.202 nan 8.190 nan 0.000 0.443 53 R N 3.272 123.762 120.500 -0.016 0.000 2.442 53 R HA 0.259 4.599 4.340 0.000 0.000 0.291 53 R C 0.698 176.981 176.300 -0.029 0.000 1.069 53 R CA 0.201 56.283 56.100 -0.029 0.000 1.022 53 R CB 1.032 31.311 30.300 -0.037 0.000 0.976 53 R HN 0.711 nan 8.270 nan 0.000 0.443 54 V N 0.789 120.675 119.914 -0.046 0.000 3.604 54 V HA 0.516 4.636 4.120 0.000 0.000 0.277 54 V C 0.398 176.473 176.094 -0.031 0.000 1.399 54 V CA 0.569 62.856 62.300 -0.021 0.000 1.034 54 V CB 0.618 32.441 31.823 0.000 0.000 0.824 54 V HN 0.772 nan 8.190 nan 0.000 0.439 55 G N -0.165 108.537 108.800 -0.163 0.000 2.601 55 G HA2 0.567 4.527 3.960 0.000 0.000 0.291 55 G HA3 0.567 4.527 3.960 0.000 0.000 0.291 55 G C -2.105 172.531 174.900 -0.440 0.000 1.456 55 G CA -0.438 44.478 45.100 -0.306 0.000 0.804 55 G HN 0.329 nan 8.290 nan 0.000 0.499 56 Q N 0.088 119.714 119.800 -0.290 0.000 2.268 56 Q HA 0.536 4.876 4.340 0.000 0.000 0.266 56 Q C 0.069 176.118 176.000 0.082 0.000 1.006 56 Q CA -0.678 55.042 55.803 -0.138 0.000 0.824 56 Q CB 1.940 30.634 28.738 -0.074 0.000 1.306 56 Q HN 0.921 nan 8.270 nan 0.000 0.424 57 T N 0.325 114.933 114.554 0.091 0.000 2.766 57 T HA 0.331 4.682 4.350 0.000 0.000 0.295 57 T C 0.691 175.499 174.700 0.180 0.000 1.024 57 T CA -0.054 62.186 62.100 0.233 0.000 1.018 57 T CB 0.898 69.693 68.868 -0.122 0.000 1.002 57 T HN 0.653 nan 8.240 nan 0.000 0.532 58 S N 0.715 116.553 115.700 0.231 0.000 2.580 58 S HA 0.274 4.744 4.470 0.000 0.000 0.266 58 S C 0.106 174.884 174.600 0.296 0.000 1.354 58 S CA -0.791 57.525 58.200 0.192 0.000 1.008 58 S CB -0.214 63.099 63.200 0.188 0.000 0.898 58 S HN 0.849 nan 8.310 nan 0.000 0.555 59 T N 2.851 117.531 114.554 0.210 0.000 2.767 59 T HA 0.377 4.727 4.350 0.000 0.000 0.288 59 T C -0.097 174.739 174.700 0.226 0.000 0.963 59 T CA -0.755 61.515 62.100 0.284 0.000 1.019 59 T CB 0.610 69.591 68.868 0.187 0.000 0.923 59 T HN 0.433 nan 8.240 nan 0.000 0.468 60 K N 3.073 123.617 120.400 0.239 0.000 2.098 60 K HA 0.340 4.660 4.320 0.000 0.000 0.261 60 K C 0.185 176.843 176.600 0.097 0.000 0.987 60 K CA -0.530 55.818 56.287 0.102 0.000 0.916 60 K CB 1.164 33.650 32.500 -0.023 0.000 1.039 60 K HN 0.611 nan 8.250 nan 0.000 0.455 61 Q N 1.682 121.514 119.800 0.053 0.000 2.271 61 Q HA 0.170 4.510 4.340 0.000 0.000 0.258 61 Q C -0.634 175.380 176.000 0.024 0.000 0.936 61 Q CA -0.741 55.092 55.803 0.049 0.000 0.909 61 Q CB 1.068 29.821 28.738 0.025 0.000 1.253 61 Q HN 0.280 nan 8.270 nan 0.000 0.440 62 K N 0.661 121.084 120.400 0.038 0.000 3.653 62 K HA -0.175 4.145 4.320 0.000 0.000 0.275 62 K C -0.776 175.816 176.600 -0.012 0.000 0.962 62 K CA 0.827 57.099 56.287 -0.024 0.000 0.773 62 K CB -1.830 30.582 32.500 -0.146 0.000 1.463 62 K HN 0.820 nan 8.250 nan 0.000 0.450 63 T N -0.315 114.258 114.554 0.032 0.000 3.041 63 T HA 0.437 4.787 4.350 0.000 0.000 0.321 63 T C -0.043 174.685 174.700 0.046 0.000 1.184 63 T CA -0.739 61.374 62.100 0.021 0.000 1.050 63 T CB 0.880 69.745 68.868 -0.006 0.000 1.159 63 T HN 0.164 nan 8.240 nan 0.000 0.469 64 N N 2.611 121.333 118.700 0.036 0.000 2.235 64 N HA 0.180 4.920 4.740 0.000 0.000 0.209 64 N C -0.145 175.389 175.510 0.040 0.000 1.122 64 N CA 0.056 53.130 53.050 0.041 0.000 0.845 64 N CB 0.423 38.928 38.487 0.031 0.000 1.004 64 N HN 0.699 nan 8.380 nan 0.000 0.499 65 K N -0.164 120.253 120.400 0.029 0.000 3.207 65 K HA 0.323 4.643 4.320 0.000 0.000 0.166 65 K C -2.975 173.623 176.600 -0.003 0.000 1.079 65 K CA -1.159 55.150 56.287 0.036 0.000 0.818 65 K CB 1.053 33.573 32.500 0.034 0.000 0.967 65 K HN -0.173 nan 8.250 nan 0.000 0.594 66 P HA 0.029 nan 4.420 nan 0.000 0.271 66 P C -0.674 176.442 177.300 -0.307 0.000 1.216 66 P CA 0.121 63.071 63.100 -0.252 0.000 0.776 66 P CB 1.099 32.545 31.700 -0.424 0.000 0.881 67 T N 3.467 117.819 114.554 -0.337 0.000 2.756 67 T HA 0.274 4.624 4.350 0.000 0.000 0.290 67 T C 0.348 174.857 174.700 -0.319 0.000 0.985 67 T CA 0.159 62.127 62.100 -0.220 0.000 0.955 67 T CB 0.331 69.141 68.868 -0.097 0.000 0.930 67 T HN 0.270 nan 8.240 nan 0.000 0.451 68 Y N 2.200 122.550 120.300 0.082 0.000 2.284 68 Y HA 0.180 4.730 4.550 -0.000 0.000 0.293 68 Y C 1.453 177.387 175.900 0.057 0.000 1.140 68 Y CA -0.389 57.765 58.100 0.090 0.000 1.153 68 Y CB -0.386 38.157 38.460 0.138 0.000 1.114 68 Y HN 0.652 nan 8.280 nan 0.000 0.521 69 N N 1.207 120.034 118.700 0.213 0.000 2.705 69 N HA -0.205 4.535 4.740 0.000 0.000 0.255 69 N C -1.171 174.385 175.510 0.076 0.000 1.008 69 N CA 0.500 53.616 53.050 0.110 0.000 0.742 69 N CB -1.017 37.501 38.487 0.052 0.000 0.906 69 N HN 0.492 nan 8.380 nan 0.000 0.541 70 E N 0.393 120.646 120.200 0.089 0.000 2.277 70 E HA 0.457 4.807 4.350 0.000 0.000 0.266 70 E C -0.598 175.816 176.600 -0.310 0.000 0.901 70 E CA -0.704 55.637 56.400 -0.099 0.000 0.782 70 E CB 1.709 31.405 29.700 -0.008 0.000 1.228 70 E HN 0.182 nan 8.360 nan 0.000 0.424 71 E N 1.460 121.249 120.200 -0.685 0.000 2.293 71 E HA 0.507 4.858 4.350 0.000 0.000 0.270 71 E C -1.347 174.718 176.600 -0.892 0.000 0.879 71 E CA -0.602 55.478 56.400 -0.532 0.000 0.756 71 E CB 1.739 31.305 29.700 -0.223 0.000 1.208 71 E HN 0.212 nan 8.360 nan 0.000 0.428 72 F N 0.871 120.831 119.950 0.016 0.000 2.588 72 F HA 0.565 5.092 4.527 0.000 0.000 0.310 72 F C -0.240 175.547 175.800 -0.021 0.000 1.082 72 F CA -0.841 57.161 58.000 0.003 0.000 0.929 72 F CB 1.568 40.565 39.000 -0.004 0.000 1.254 72 F HN 0.615 nan 8.300 nan 0.000 0.455 73 C N 0.672 120.050 119.300 0.130 0.000 3.090 73 C HA 1.042 5.502 4.460 0.000 0.000 0.305 73 C C -0.793 174.128 174.990 -0.115 0.000 1.292 73 C CA -0.992 57.990 59.018 -0.061 0.000 1.482 73 C CB 0.999 28.724 27.740 -0.025 0.000 1.897 73 C HN 1.325 nan 8.230 nan 0.000 0.469 74 A N 1.780 124.382 122.820 -0.363 0.000 2.594 74 A HA 0.737 5.057 4.320 0.000 0.000 0.296 74 A C -1.209 176.207 177.584 -0.280 0.000 1.061 74 A CA -0.561 51.359 52.037 -0.194 0.000 0.689 74 A CB 0.691 19.655 19.000 -0.060 0.000 1.280 74 A HN 0.966 nan 8.150 nan 0.000 0.406 75 N N 0.031 118.733 118.700 0.003 0.000 2.497 75 N HA 0.455 5.195 4.740 0.000 0.000 0.271 75 N C -0.700 174.810 175.510 -0.000 0.000 1.142 75 N CA -0.031 53.077 53.050 0.096 0.000 0.965 75 N CB 1.403 39.968 38.487 0.131 0.000 1.077 75 N HN 0.376 nan 8.380 nan 0.000 0.462 76 V N 1.375 121.262 119.914 -0.044 0.000 2.495 76 V HA 0.530 4.650 4.120 0.000 0.000 0.298 76 V C 0.040 176.031 176.094 -0.172 0.000 1.031 76 V CA -0.696 61.548 62.300 -0.093 0.000 0.871 76 V CB 1.604 33.366 31.823 -0.102 0.000 0.988 76 V HN 0.826 nan 8.190 nan 0.000 0.432 77 T N -0.333 114.149 114.554 -0.119 0.000 2.848 77 T HA 0.490 4.840 4.350 0.000 0.000 0.285 77 T C -0.440 174.205 174.700 -0.091 0.000 0.995 77 T CA -0.588 61.436 62.100 -0.127 0.000 0.970 77 T CB 1.458 70.277 68.868 -0.082 0.000 0.976 77 T HN 0.652 nan 8.240 nan 0.000 0.441 78 D N 1.093 121.434 120.400 -0.099 0.000 2.686 78 D HA -0.114 4.526 4.640 0.000 0.000 0.235 78 D C 0.677 176.979 176.300 0.004 0.000 1.160 78 D CA 1.539 55.513 54.000 -0.044 0.000 0.645 78 D CB -1.262 39.524 40.800 -0.024 0.000 1.039 78 D HN 1.077 nan 8.370 nan 0.000 0.423 79 G N -0.832 107.966 108.800 -0.003 0.000 2.390 79 G HA2 0.500 4.460 3.960 0.000 0.000 0.270 79 G HA3 0.500 4.460 3.960 0.000 0.000 0.270 79 G C 1.115 176.219 174.900 0.340 0.000 1.211 79 G CA -0.025 45.144 45.100 0.115 0.000 0.842 79 G HN 0.229 nan 8.290 nan 0.000 0.519 80 G N 0.814 109.834 108.800 0.367 0.000 2.789 80 G HA2 0.412 4.372 3.960 0.000 0.000 0.207 80 G HA3 0.412 4.372 3.960 0.000 0.000 0.207 80 G C 0.376 175.446 174.900 0.284 0.000 1.153 80 G CA 0.605 45.886 45.100 0.302 0.000 0.847 80 G HN 0.999 nan 8.290 nan 0.000 0.615 81 H N -2.127 116.959 119.070 0.028 0.000 3.008 81 H HA 0.719 5.275 4.556 0.000 0.000 0.354 81 H C -1.692 173.309 175.328 -0.545 0.000 1.252 81 H CA -1.209 54.567 56.048 -0.454 0.000 1.117 81 H CB 1.715 31.327 29.762 -0.250 0.000 1.857 81 H HN 0.244 nan 8.280 nan 0.000 0.547 82 L N 0.807 121.693 121.223 -0.562 0.000 2.307 82 L HA 0.477 4.817 4.340 0.000 0.000 0.284 82 L C -0.495 176.331 176.870 -0.074 0.000 1.023 82 L CA -0.256 54.393 54.840 -0.319 0.000 0.810 82 L CB 1.557 43.366 42.059 -0.417 0.000 1.231 82 L HN 0.893 nan 8.230 nan 0.000 0.423 83 E N 4.876 125.080 120.200 0.007 0.000 2.187 83 E HA 0.499 4.849 4.350 0.000 0.000 0.268 83 E C -1.685 174.907 176.600 -0.013 0.000 0.896 83 E CA -0.658 55.758 56.400 0.027 0.000 0.766 83 E CB 1.237 30.993 29.700 0.094 0.000 1.142 83 E HN 0.697 nan 8.360 nan 0.000 0.408 84 L N 3.255 124.461 121.223 -0.027 0.000 2.305 84 L HA 0.714 5.054 4.340 0.000 0.000 0.284 84 L C -0.468 176.388 176.870 -0.024 0.000 1.013 84 L CA -0.758 54.059 54.840 -0.037 0.000 0.819 84 L CB 1.685 43.716 42.059 -0.046 0.000 1.227 84 L HN 0.542 nan 8.230 nan 0.000 0.417 85 A N 3.604 126.418 122.820 -0.010 0.000 2.356 85 A HA 0.776 5.096 4.320 0.000 0.000 0.310 85 A C -0.828 176.629 177.584 -0.212 0.000 1.075 85 A CA -0.503 51.489 52.037 -0.075 0.000 0.746 85 A CB 1.768 20.825 19.000 0.096 0.000 1.221 85 A HN 0.374 nan 8.150 nan 0.000 0.443 86 V N 2.631 122.253 119.914 -0.485 0.000 2.394 86 V HA 0.553 4.673 4.120 0.000 0.000 0.282 86 V C -0.740 174.852 176.094 -0.837 0.000 1.031 86 V CA -0.008 62.014 62.300 -0.463 0.000 0.881 86 V CB 0.531 32.168 31.823 -0.310 0.000 0.982 86 V HN 0.720 nan 8.190 nan 0.000 0.451 87 F N 2.056 121.672 119.950 -0.556 0.000 2.579 87 F HA 0.517 5.044 4.527 0.000 0.000 0.324 87 F C 0.026 175.627 175.800 -0.331 0.000 1.058 87 F CA -0.853 56.846 58.000 -0.502 0.000 0.944 87 F CB 1.620 40.157 39.000 -0.771 0.000 1.245 87 F HN 0.554 nan 8.300 nan 0.000 0.477 88 H N 1.104 120.200 119.070 0.042 0.000 2.552 88 H HA 0.223 4.779 4.556 0.000 0.000 0.311 88 H C -0.555 174.875 175.328 0.170 0.000 1.071 88 H CA -0.584 55.527 56.048 0.106 0.000 1.307 88 H CB 0.925 30.771 29.762 0.139 0.000 1.416 88 H HN 0.626 nan 8.280 nan 0.000 0.464 89 E N 4.427 124.524 120.200 -0.172 0.000 2.217 89 E HA 0.098 4.448 4.350 0.000 0.000 0.279 89 E C -0.311 176.022 176.600 -0.444 0.000 1.068 89 E CA -0.408 55.936 56.400 -0.093 0.000 0.882 89 E CB 0.417 30.172 29.700 0.091 0.000 1.039 89 E HN 0.793 nan 8.360 nan 0.000 0.418 90 T N 1.947 116.331 114.554 -0.283 0.000 2.899 90 T HA 0.265 4.615 4.350 0.000 0.000 0.284 90 T C -1.674 172.985 174.700 -0.069 0.000 1.004 90 T CA -1.559 60.415 62.100 -0.210 0.000 1.043 90 T CB 1.228 69.992 68.868 -0.173 0.000 1.013 90 T HN 0.289 nan 8.240 nan 0.000 0.518 91 P HA 0.180 nan 4.420 nan 0.000 0.217 91 P C -0.189 177.120 177.300 0.014 0.000 1.150 91 P CA 0.820 63.928 63.100 0.014 0.000 0.832 91 P CB 0.108 31.832 31.700 0.040 0.000 0.787 92 L N -3.143 118.092 121.223 0.020 0.000 2.466 92 L HA 0.576 4.916 4.340 0.000 0.000 0.258 92 L C 0.415 177.299 176.870 0.023 0.000 0.973 92 L CA -0.578 54.273 54.840 0.018 0.000 0.826 92 L CB 1.953 44.024 42.059 0.020 0.000 1.372 92 L HN 0.115 nan 8.230 nan 0.000 0.409 93 G N 0.139 108.939 108.800 -0.000 0.000 2.693 93 G HA2 -0.231 3.729 3.960 0.000 0.000 0.226 93 G HA3 -0.231 3.729 3.960 0.000 0.000 0.226 93 G C -1.086 173.856 174.900 0.070 0.000 1.354 93 G CA -0.606 44.470 45.100 -0.041 0.000 0.873 93 G HN 0.357 nan 8.290 nan 0.000 0.562 94 Y N 1.832 122.183 120.300 0.085 0.000 2.480 94 Y HA 0.310 4.860 4.550 -0.000 0.000 0.338 94 Y C 1.506 177.477 175.900 0.119 0.000 1.220 94 Y CA -0.345 57.811 58.100 0.095 0.000 1.430 94 Y CB 0.249 38.777 38.460 0.114 0.000 1.311 94 Y HN 0.475 nan 8.280 nan 0.000 0.575 95 D N 0.654 121.233 120.400 0.300 0.000 2.363 95 D HA 0.063 4.703 4.640 0.000 0.000 0.240 95 D C -0.439 176.124 176.300 0.438 0.000 1.236 95 D CA 0.116 54.257 54.000 0.235 0.000 0.927 95 D CB 0.245 41.209 40.800 0.274 0.000 1.150 95 D HN 0.561 nan 8.370 nan 0.000 0.458 96 H N -0.449 118.882 119.070 0.435 0.000 2.459 96 H HA 0.205 4.761 4.556 0.001 0.000 0.332 96 H C -0.232 175.331 175.328 0.392 0.000 1.094 96 H CA -1.022 55.289 56.048 0.438 0.000 1.224 96 H CB 1.098 31.139 29.762 0.465 0.000 1.449 96 H HN 0.229 nan 8.280 nan 0.000 0.484 97 F N 3.254 123.364 119.950 0.267 0.000 2.607 97 F HA -0.049 4.477 4.527 -0.000 0.000 0.374 97 F C 0.147 175.879 175.800 -0.114 0.000 1.104 97 F CA 0.241 58.148 58.000 -0.155 0.000 1.296 97 F CB 0.489 39.403 39.000 -0.144 0.000 1.085 97 F HN 0.288 nan 8.300 nan 0.000 0.584 98 V N 3.937 123.191 119.914 -1.100 0.000 2.950 98 V HA 0.554 4.674 4.120 0.000 0.000 0.231 98 V C 0.417 175.931 176.094 -0.966 0.000 1.205 98 V CA 0.620 62.493 62.300 -0.711 0.000 1.239 98 V CB -0.066 31.514 31.823 -0.406 0.000 1.050 98 V HN 0.990 nan 8.190 nan 0.000 0.498 99 A N 0.912 122.937 122.820 -1.326 0.000 2.586 99 A HA 0.724 5.044 4.320 0.000 0.000 0.291 99 A C -1.721 175.540 177.584 -0.539 0.000 1.062 99 A CA -0.228 51.374 52.037 -0.726 0.000 0.666 99 A CB 1.487 20.299 19.000 -0.312 0.000 1.281 99 A HN 0.459 nan 8.150 nan 0.000 0.421 100 N N -0.880 117.770 118.700 -0.084 0.000 2.853 100 N HA 0.711 5.452 4.740 0.000 0.000 0.258 100 N C -1.362 174.147 175.510 -0.001 0.000 1.444 100 N CA -0.220 52.829 53.050 -0.001 0.000 0.837 100 N CB 1.494 40.090 38.487 0.181 0.000 1.489 100 N HN 1.480 nan 8.380 nan 0.000 0.529 101 C N 0.157 119.447 119.300 -0.017 0.000 2.701 101 C HA 0.757 5.217 4.460 0.000 0.000 0.336 101 C C -1.170 173.780 174.990 -0.067 0.000 1.123 101 C CA -0.020 58.974 59.018 -0.040 0.000 1.326 101 C CB 0.451 28.170 27.740 -0.035 0.000 1.833 101 C HN 0.736 nan 8.230 nan 0.000 0.473 102 T N 6.689 121.180 114.554 -0.106 0.000 2.779 102 T HA 0.561 4.911 4.350 0.000 0.000 0.280 102 T C -0.676 173.915 174.700 -0.182 0.000 0.987 102 T CA -0.243 61.762 62.100 -0.157 0.000 0.966 102 T CB 0.921 69.630 68.868 -0.265 0.000 0.933 102 T HN 0.605 nan 8.240 nan 0.000 0.442 103 L N 3.737 124.836 121.223 -0.208 0.000 2.298 103 L HA 0.387 4.727 4.340 0.000 0.000 0.284 103 L C 0.244 176.922 176.870 -0.320 0.000 1.013 103 L CA -1.131 53.547 54.840 -0.270 0.000 0.824 103 L CB 1.361 43.228 42.059 -0.319 0.000 1.221 103 L HN 0.391 nan 8.230 nan 0.000 0.418 104 Q N 2.268 121.925 119.800 -0.239 0.000 2.337 104 Q HA 0.083 4.423 4.340 0.000 0.000 0.270 104 Q C 0.677 176.535 176.000 -0.237 0.000 1.002 104 Q CA 0.201 55.892 55.803 -0.186 0.000 0.888 104 Q CB 0.757 29.444 28.738 -0.084 0.000 1.222 104 Q HN 0.482 nan 8.270 nan 0.000 0.400 105 F N 0.974 120.883 119.950 -0.067 0.000 2.171 105 F HA -0.209 4.318 4.527 0.001 0.000 0.300 105 F C 2.138 177.856 175.800 -0.135 0.000 1.090 105 F CA 1.162 59.060 58.000 -0.169 0.000 1.293 105 F CB -0.097 38.796 39.000 -0.178 0.000 1.013 105 F HN 0.436 nan 8.300 nan 0.000 0.486 106 Q N 0.503 120.376 119.800 0.121 0.000 2.170 106 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 106 Q C 2.055 178.055 176.000 0.000 0.000 0.976 106 Q CA 1.353 57.195 55.803 0.065 0.000 0.858 106 Q CB -0.557 28.224 28.738 0.072 0.000 0.907 106 Q HN 0.554 nan 8.270 nan 0.000 0.433 107 E N 0.312 120.483 120.200 -0.047 0.000 2.072 107 E HA -0.102 4.248 4.350 0.000 0.000 0.191 107 E C 2.196 178.721 176.600 -0.125 0.000 0.985 107 E CA 0.548 56.895 56.400 -0.088 0.000 0.801 107 E CB -0.089 29.533 29.700 -0.130 0.000 0.750 107 E HN 0.231 nan 8.360 nan 0.000 0.452 108 L N 0.702 121.823 121.223 -0.170 0.000 2.012 108 L HA -0.226 4.114 4.340 0.000 0.000 0.210 108 L C 2.480 179.307 176.870 -0.071 0.000 1.073 108 L CA 1.085 55.810 54.840 -0.192 0.000 0.748 108 L CB -0.409 41.526 42.059 -0.206 0.000 0.891 108 L HN 0.160 nan 8.230 nan 0.000 0.431 109 L N -0.787 120.412 121.223 -0.040 0.000 2.046 109 L HA -0.209 4.131 4.340 0.000 0.000 0.208 109 L C 2.807 179.689 176.870 0.020 0.000 1.077 109 L CA 1.279 56.121 54.840 0.002 0.000 0.747 109 L CB -0.471 41.604 42.059 0.028 0.000 0.896 109 L HN 0.192 nan 8.230 nan 0.000 0.432 110 R N -0.902 119.604 120.500 0.010 0.000 2.115 110 R HA -0.107 4.233 4.340 0.000 0.000 0.230 110 R C 2.250 178.566 176.300 0.026 0.000 1.111 110 R CA 1.672 57.782 56.100 0.017 0.000 0.976 110 R CB -0.446 29.859 30.300 0.008 0.000 0.870 110 R HN 0.333 nan 8.270 nan 0.000 0.445 111 T N -0.204 114.363 114.554 0.023 0.000 2.812 111 T HA -0.105 4.245 4.350 0.000 0.000 0.264 111 T C 1.954 176.712 174.700 0.096 0.000 1.042 111 T CA 1.827 63.966 62.100 0.064 0.000 1.140 111 T CB -0.156 68.757 68.868 0.075 0.000 0.870 111 T HN 0.484 nan 8.240 nan 0.000 0.445 112 T N -1.042 113.569 114.554 0.094 0.000 3.043 112 T HA 0.385 4.735 4.350 0.000 0.000 0.263 112 T C 1.771 176.511 174.700 0.067 0.000 1.094 112 T CA 0.833 62.993 62.100 0.100 0.000 1.127 112 T CB -0.519 68.413 68.868 0.107 0.000 0.905 112 T HN 0.523 nan 8.240 nan 0.000 0.490 113 G N 1.955 110.788 108.800 0.055 0.000 2.602 113 G HA2 -0.302 3.658 3.960 0.000 0.000 0.310 113 G HA3 -0.302 3.658 3.960 0.000 0.000 0.310 113 G C 1.343 176.270 174.900 0.045 0.000 1.183 113 G CA 0.886 46.013 45.100 0.046 0.000 0.979 113 G HN 1.294 nan 8.290 nan 0.000 0.545 114 A N -0.116 122.728 122.820 0.040 0.000 2.119 114 A HA 0.507 4.827 4.320 0.000 0.000 0.217 114 A C 1.763 179.372 177.584 0.041 0.000 1.153 114 A CA 2.283 54.343 52.037 0.038 0.000 0.692 114 A CB -0.398 18.620 19.000 0.031 0.000 0.799 114 A HN 1.841 nan 8.150 nan 0.000 0.458 115 S N -0.708 115.019 115.700 0.044 0.000 2.616 115 S HA 0.333 4.803 4.470 0.000 0.000 0.277 115 S C 0.128 174.763 174.600 0.058 0.000 1.234 115 S CA -0.559 57.670 58.200 0.047 0.000 1.028 115 S CB 0.753 63.980 63.200 0.044 0.000 0.988 115 S HN 0.306 nan 8.310 nan 0.000 0.522 116 D N 1.675 122.111 120.400 0.060 0.000 2.350 116 D HA 0.167 4.807 4.640 0.000 0.000 0.213 116 D C -0.131 176.214 176.300 0.074 0.000 1.031 116 D CA 0.635 54.677 54.000 0.071 0.000 0.861 116 D CB 0.354 41.202 40.800 0.080 0.000 0.926 116 D HN 0.435 nan 8.370 nan 0.000 0.520 117 T N 0.642 115.238 114.554 0.071 0.000 2.779 117 T HA 0.346 4.696 4.350 0.000 0.000 0.280 117 T C -0.666 174.089 174.700 0.093 0.000 0.987 117 T CA -0.628 61.516 62.100 0.073 0.000 0.966 117 T CB 1.322 70.216 68.868 0.042 0.000 0.933 117 T HN -0.119 nan 8.240 nan 0.000 0.442 118 F N 2.955 122.880 119.950 -0.041 0.000 2.420 118 F HA 0.566 5.093 4.527 0.000 0.000 0.342 118 F C -0.114 175.617 175.800 -0.115 0.000 1.113 118 F CA -0.792 57.166 58.000 -0.070 0.000 1.059 118 F CB 0.954 39.901 39.000 -0.087 0.000 1.128 118 F HN 0.515 nan 8.300 nan 0.000 0.475 119 E N 3.947 123.519 120.200 -1.046 0.000 2.256 119 E HA 0.719 5.070 4.350 0.000 0.000 0.268 119 E C -0.575 175.199 176.600 -1.376 0.000 0.877 119 E CA -1.102 54.735 56.400 -0.939 0.000 0.757 119 E CB 2.049 31.525 29.700 -0.374 0.000 1.183 119 E HN 0.991 nan 8.360 nan 0.000 0.418 120 G N 1.600 109.497 108.800 -1.505 0.000 2.316 120 G HA2 0.176 4.136 3.960 0.000 0.000 0.296 120 G HA3 0.176 4.136 3.960 0.000 0.000 0.296 120 G C -2.010 172.404 174.900 -0.809 0.000 1.399 120 G CA -1.158 43.343 45.100 -0.998 0.000 0.833 120 G HN 0.339 nan 8.290 nan 0.000 0.565 121 W N 0.518 121.733 121.300 -0.142 0.000 2.272 121 W HA 0.498 5.158 4.660 0.000 0.000 0.318 121 W C 0.764 177.328 176.519 0.074 0.000 1.255 121 W CA -0.181 57.188 57.345 0.039 0.000 1.200 121 W CB 1.611 31.156 29.460 0.142 0.000 1.170 121 W HN 0.490 nan 8.180 nan 0.000 0.549 122 V N 0.330 120.408 119.914 0.274 0.000 2.628 122 V HA 0.474 4.594 4.120 0.000 0.000 0.306 122 V C -0.350 175.841 176.094 0.162 0.000 1.045 122 V CA -1.239 61.164 62.300 0.171 0.000 0.905 122 V CB 1.644 33.504 31.823 0.061 0.000 0.997 122 V HN 0.367 nan 8.190 nan 0.000 0.436 123 D N 3.472 123.931 120.400 0.099 0.000 2.350 123 D HA 0.476 5.116 4.640 0.000 0.000 0.249 123 D C -0.176 176.149 176.300 0.041 0.000 1.119 123 D CA 0.294 54.337 54.000 0.072 0.000 0.886 123 D CB 1.811 42.635 40.800 0.040 0.000 1.195 123 D HN 0.552 nan 8.370 nan 0.000 0.437 124 L N 2.200 123.445 121.223 0.037 0.000 2.334 124 L HA 0.245 4.586 4.340 0.000 0.000 0.277 124 L C 0.711 177.579 176.870 -0.004 0.000 1.075 124 L CA -0.630 54.212 54.840 0.004 0.000 0.804 124 L CB 1.015 43.066 42.059 -0.013 0.000 1.174 124 L HN 0.091 nan 8.230 nan 0.000 0.438 125 E N 3.587 123.786 120.200 -0.001 0.000 2.166 125 E HA 0.257 4.607 4.350 0.000 0.000 0.275 125 E C -1.890 174.731 176.600 0.035 0.000 0.941 125 E CA -1.760 54.650 56.400 0.016 0.000 0.784 125 E CB 1.983 31.697 29.700 0.023 0.000 1.115 125 E HN 0.322 nan 8.360 nan 0.000 0.399 126 P HA 0.079 nan 4.420 nan 0.000 0.235 126 P C -0.337 176.964 177.300 0.001 0.000 1.177 126 P CA 0.618 63.730 63.100 0.019 0.000 0.785 126 P CB 1.209 32.926 31.700 0.028 0.000 0.885 127 E N -0.924 119.269 120.200 -0.012 0.000 2.372 127 E HA 0.524 4.874 4.350 0.000 0.000 0.279 127 E C -0.576 176.015 176.600 -0.015 0.000 0.946 127 E CA -0.758 55.634 56.400 -0.013 0.000 0.769 127 E CB 2.376 32.068 29.700 -0.015 0.000 1.230 127 E HN 0.089 nan 8.360 nan 0.000 0.442 128 G N 1.803 110.601 108.800 -0.005 0.000 2.541 128 G HA2 -0.020 3.940 3.960 0.000 0.000 0.686 128 G HA3 -0.020 3.940 3.960 0.000 0.000 0.686 128 G C -1.355 173.575 174.900 0.049 0.000 1.286 128 G CA -0.471 44.637 45.100 0.014 0.000 0.894 128 G HN 0.578 nan 8.290 nan 0.000 0.575 129 K N -1.961 118.506 120.400 0.111 0.000 2.532 129 K HA 0.833 5.153 4.320 0.000 0.000 0.265 129 K C -1.527 175.318 176.600 0.409 0.000 0.948 129 K CA -1.087 55.339 56.287 0.232 0.000 0.842 129 K CB 2.747 35.381 32.500 0.222 0.000 1.392 129 K HN 1.536 nan 8.250 nan 0.000 0.436 130 V N 2.413 122.590 119.914 0.440 0.000 2.841 130 V HA 0.556 4.676 4.120 0.000 0.000 0.310 130 V C -1.711 174.504 176.094 0.202 0.000 1.090 130 V CA -0.827 61.699 62.300 0.377 0.000 0.930 130 V CB 1.654 33.601 31.823 0.208 0.000 1.014 130 V HN 0.759 nan 8.190 nan 0.000 0.425 131 F N 7.219 126.988 119.950 -0.302 0.000 2.411 131 F HA 0.717 5.244 4.527 -0.000 0.000 0.350 131 F C -0.107 175.531 175.800 -0.270 0.000 1.114 131 F CA 0.021 57.603 58.000 -0.697 0.000 1.135 131 F CB 1.420 39.626 39.000 -1.324 0.000 1.120 131 F HN 0.532 nan 8.300 nan 0.000 0.495 132 V N 4.090 123.590 119.914 -0.690 0.000 2.962 132 V HA 0.818 4.938 4.120 0.000 0.000 0.313 132 V C -1.450 174.427 176.094 -0.361 0.000 1.099 132 V CA -0.965 61.173 62.300 -0.270 0.000 0.971 132 V CB 1.497 33.282 31.823 -0.063 0.000 1.028 132 V HN 0.512 nan 8.190 nan 0.000 0.430 133 V N 4.337 124.199 119.914 -0.087 0.000 2.443 133 V HA 0.586 4.706 4.120 0.000 0.000 0.293 133 V C -0.436 175.687 176.094 0.049 0.000 1.021 133 V CA -0.204 62.069 62.300 -0.045 0.000 0.848 133 V CB 1.334 33.168 31.823 0.018 0.000 0.998 133 V HN 0.822 nan 8.190 nan 0.000 0.424 134 I N 3.626 124.258 120.570 0.103 0.000 2.466 134 I HA 0.507 4.677 4.170 0.000 0.000 0.289 134 I C -0.168 176.008 176.117 0.098 0.000 1.026 134 I CA -0.158 61.205 61.300 0.104 0.000 1.078 134 I CB 2.437 40.499 38.000 0.104 0.000 1.249 134 I HN 0.498 nan 8.210 nan 0.000 0.429 135 T N 7.132 121.733 114.554 0.079 0.000 2.807 135 T HA 0.607 4.957 4.350 0.000 0.000 0.279 135 T C -0.389 174.357 174.700 0.076 0.000 0.993 135 T CA -0.478 61.672 62.100 0.083 0.000 0.970 135 T CB 1.224 70.151 68.868 0.098 0.000 0.950 135 T HN 0.269 nan 8.240 nan 0.000 0.441 136 L N 4.029 125.287 121.223 0.058 0.000 2.325 136 L HA 0.613 4.953 4.340 0.000 0.000 0.281 136 L C 0.658 177.648 176.870 0.200 0.000 1.004 136 L CA -0.738 54.130 54.840 0.047 0.000 0.823 136 L CB 1.679 43.580 42.059 -0.264 0.000 1.236 136 L HN 0.775 nan 8.230 nan 0.000 0.415 137 T N 0.000 114.752 114.554 0.329 0.000 3.816 137 T HA 0.000 4.350 4.350 0.000 0.000 0.228 137 T CA 0.000 62.252 62.100 0.253 0.000 1.349 137 T CB 0.000 68.986 68.868 0.197 0.000 0.612 137 T HN 0.000 nan 8.240 nan 0.000 0.658