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 1nue_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.548 177.584 -0.060 0.000 1.274 2 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 3 N N 0.279 118.950 118.700 -0.047 0.000 2.470 3 N HA 0.422 5.162 4.740 -0.001 0.000 0.268 3 N C -0.482 175.005 175.510 -0.038 0.000 1.136 3 N CA -0.057 52.966 53.050 -0.044 0.000 0.961 3 N CB 0.162 38.630 38.487 -0.032 0.000 1.067 3 N HN 0.454 nan 8.380 nan 0.000 0.468 4 L N 1.623 122.823 121.223 -0.038 0.000 2.543 4 L HA 0.261 4.600 4.340 -0.001 0.000 0.231 4 L C 1.091 177.961 176.870 0.000 0.000 1.194 4 L CA -0.367 54.456 54.840 -0.028 0.000 0.823 4 L CB 0.131 42.171 42.059 -0.032 0.000 1.374 4 L HN 0.542 nan 8.230 nan 0.000 0.507 5 E N -0.150 120.060 120.200 0.017 0.000 2.404 5 E HA 0.224 4.574 4.350 -0.001 0.000 0.261 5 E C -0.947 175.664 176.600 0.017 0.000 1.074 5 E CA -0.245 56.168 56.400 0.021 0.000 0.917 5 E CB 0.602 30.320 29.700 0.030 0.000 0.965 5 E HN 0.329 nan 8.360 nan 0.000 0.433 6 R N 1.136 121.645 120.500 0.016 0.000 2.795 6 R HA 0.502 4.841 4.340 -0.001 0.000 0.275 6 R C -1.016 175.302 176.300 0.031 0.000 0.981 6 R CA -0.664 55.445 56.100 0.015 0.000 0.917 6 R CB 2.310 32.619 30.300 0.015 0.000 1.202 6 R HN 0.428 nan 8.270 nan 0.000 0.469 7 T N 0.630 115.206 114.554 0.037 0.000 2.903 7 T HA 0.532 4.881 4.350 -0.001 0.000 0.299 7 T C -1.776 173.007 174.700 0.137 0.000 1.093 7 T CA -0.610 61.533 62.100 0.072 0.000 1.002 7 T CB 0.733 69.601 68.868 -0.000 0.000 1.127 7 T HN 0.356 nan 8.240 nan 0.000 0.488 8 F N 5.568 125.549 119.950 0.050 0.000 2.410 8 F HA 0.719 5.246 4.527 -0.001 0.000 0.349 8 F C -1.039 174.794 175.800 0.055 0.000 1.117 8 F CA -1.178 56.862 58.000 0.068 0.000 1.104 8 F CB 0.504 39.570 39.000 0.111 0.000 1.122 8 F HN 0.305 nan 8.300 nan 0.000 0.483 9 I N 5.664 125.781 120.570 -0.756 0.000 2.465 9 I HA 0.567 4.737 4.170 -0.001 0.000 0.291 9 I C -0.593 174.998 176.117 -0.877 0.000 1.014 9 I CA -0.893 60.042 61.300 -0.608 0.000 1.093 9 I CB 1.170 38.925 38.000 -0.409 0.000 1.267 9 I HN 0.753 nan 8.210 nan 0.000 0.431 10 A N 7.392 129.864 122.820 -0.581 0.000 2.343 10 A HA 0.750 5.069 4.320 -0.001 0.000 0.308 10 A C -0.622 176.869 177.584 -0.155 0.000 1.092 10 A CA -0.502 51.252 52.037 -0.472 0.000 0.751 10 A CB 0.958 19.635 19.000 -0.539 0.000 1.203 10 A HN 0.614 nan 8.150 nan 0.000 0.452 11 I N 3.198 123.716 120.570 -0.086 0.000 2.352 11 I HA 0.131 4.301 4.170 -0.001 0.000 0.290 11 I C 0.515 176.639 176.117 0.012 0.000 1.036 11 I CA -0.161 61.145 61.300 0.009 0.000 1.336 11 I CB 1.024 39.054 38.000 0.050 0.000 1.407 11 I HN 0.652 nan 8.210 nan 0.000 0.497 12 K N 7.325 127.750 120.400 0.042 0.000 2.149 12 K HA 0.151 4.470 4.320 -0.001 0.000 0.245 12 K C -1.593 175.023 176.600 0.026 0.000 1.024 12 K CA -1.230 55.064 56.287 0.012 0.000 0.899 12 K CB 0.096 32.636 32.500 0.067 0.000 1.038 12 K HN 0.240 nan 8.250 nan 0.000 0.496 13 P HA -0.239 nan 4.420 nan 0.000 0.216 13 P C 0.556 177.923 177.300 0.111 0.000 1.150 13 P CA 1.493 64.610 63.100 0.028 0.000 0.843 13 P CB 0.034 31.724 31.700 -0.016 0.000 0.787 14 D N -1.134 119.381 120.400 0.192 0.000 2.178 14 D HA -0.085 4.555 4.640 -0.001 0.000 0.202 14 D C 2.144 178.508 176.300 0.107 0.000 0.974 14 D CA 1.539 55.641 54.000 0.169 0.000 0.841 14 D CB -1.444 39.481 40.800 0.209 0.000 0.953 14 D HN 0.167 nan 8.370 nan 0.000 0.478 15 G N 0.909 109.769 108.800 0.099 0.000 2.403 15 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.216 15 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.216 15 G C 1.880 176.806 174.900 0.045 0.000 1.154 15 G CA 0.852 45.984 45.100 0.054 0.000 0.784 15 G HN 0.286 nan 8.290 nan 0.000 0.538 16 V N 0.421 120.385 119.914 0.083 0.000 2.307 16 V HA -0.162 3.958 4.120 -0.001 0.000 0.245 16 V C 2.948 179.091 176.094 0.082 0.000 1.045 16 V CA 1.665 64.031 62.300 0.110 0.000 1.024 16 V CB -0.393 31.549 31.823 0.198 0.000 0.651 16 V HN 0.271 nan 8.190 nan 0.000 0.449 17 Q N 0.212 120.060 119.800 0.080 0.000 2.124 17 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 17 Q C 2.187 178.212 176.000 0.042 0.000 0.977 17 Q CA 1.393 57.235 55.803 0.065 0.000 0.850 17 Q CB -0.265 28.515 28.738 0.071 0.000 0.901 17 Q HN 0.598 nan 8.270 nan 0.000 0.429 18 R N -0.503 120.015 120.500 0.030 0.000 2.320 18 R HA 0.148 4.488 4.340 -0.001 0.000 0.211 18 R C 0.715 177.000 176.300 -0.025 0.000 0.931 18 R CA 0.443 56.547 56.100 0.007 0.000 1.071 18 R CB 0.209 30.514 30.300 0.008 0.000 1.025 18 R HN 0.270 nan 8.270 nan 0.000 0.495 19 G N 1.504 110.293 108.800 -0.018 0.000 2.295 19 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.287 19 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.287 19 G C 0.294 175.142 174.900 -0.087 0.000 1.055 19 G CA -0.026 45.052 45.100 -0.037 0.000 0.922 19 G HN 0.353 nan 8.290 nan 0.000 0.503 20 L N -0.555 120.600 121.223 -0.114 0.000 2.808 20 L HA 0.166 4.506 4.340 -0.001 0.000 0.246 20 L C 2.427 179.226 176.870 -0.119 0.000 1.153 20 L CA -0.264 54.448 54.840 -0.214 0.000 0.956 20 L CB 0.431 42.278 42.059 -0.354 0.000 1.270 20 L HN 0.210 nan 8.230 nan 0.000 0.528 21 V N 0.697 120.585 119.914 -0.043 0.000 2.255 21 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 21 V C 2.584 178.692 176.094 0.023 0.000 1.051 21 V CA 2.437 64.740 62.300 0.007 0.000 1.018 21 V CB -1.008 30.821 31.823 0.010 0.000 0.641 21 V HN 0.602 nan 8.190 nan 0.000 0.445 22 G N -0.572 108.230 108.800 0.002 0.000 2.418 22 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.217 22 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.217 22 G C 1.504 176.424 174.900 0.034 0.000 1.158 22 G CA 1.020 46.136 45.100 0.025 0.000 0.771 22 G HN 0.532 nan 8.290 nan 0.000 0.545 23 E N 0.738 120.930 120.200 -0.013 0.000 2.077 23 E HA -0.081 4.269 4.350 -0.001 0.000 0.193 23 E C 2.399 179.027 176.600 0.046 0.000 0.989 23 E CA 0.914 57.309 56.400 -0.008 0.000 0.800 23 E CB -0.387 29.236 29.700 -0.128 0.000 0.746 23 E HN 0.512 nan 8.360 nan 0.000 0.452 24 I N 0.015 120.611 120.570 0.043 0.000 2.202 24 I HA -0.217 3.953 4.170 -0.001 0.000 0.242 24 I C 2.319 178.574 176.117 0.230 0.000 1.091 24 I CA 0.884 62.268 61.300 0.140 0.000 1.368 24 I CB -0.222 37.862 38.000 0.139 0.000 1.058 24 I HN 0.142 nan 8.210 nan 0.000 0.410 25 I N 0.765 121.471 120.570 0.226 0.000 2.208 25 I HA -0.334 3.835 4.170 -0.001 0.000 0.245 25 I C 2.623 178.893 176.117 0.255 0.000 1.097 25 I CA 1.424 62.921 61.300 0.330 0.000 1.363 25 I CB -0.392 37.795 38.000 0.311 0.000 1.051 25 I HN 0.218 nan 8.210 nan 0.000 0.413 26 K N 1.207 121.701 120.400 0.156 0.000 2.103 26 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 26 K C 2.264 178.880 176.600 0.027 0.000 1.048 26 K CA 1.340 57.687 56.287 0.100 0.000 0.930 26 K CB -0.007 32.535 32.500 0.068 0.000 0.716 26 K HN 0.243 nan 8.250 nan 0.000 0.444 27 R N -0.673 119.813 120.500 -0.024 0.000 2.096 27 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 27 R C 2.175 178.256 176.300 -0.364 0.000 1.127 27 R CA 1.601 57.587 56.100 -0.190 0.000 0.968 27 R CB -0.259 29.893 30.300 -0.245 0.000 0.861 27 R HN 0.205 nan 8.270 nan 0.000 0.440 28 F N 0.868 120.638 119.950 -0.300 0.000 2.234 28 F HA -0.049 4.478 4.527 -0.001 0.000 0.296 28 F C 2.229 177.845 175.800 -0.307 0.000 1.089 28 F CA 1.027 58.708 58.000 -0.532 0.000 1.343 28 F CB -0.097 37.951 39.000 -1.587 0.000 1.040 28 F HN 0.006 nan 8.300 nan 0.000 0.498 29 E N -0.006 120.230 120.200 0.059 0.000 2.047 29 E HA -0.237 4.112 4.350 -0.001 0.000 0.191 29 E C 2.128 178.769 176.600 0.068 0.000 0.987 29 E CA 1.240 57.768 56.400 0.214 0.000 0.799 29 E CB -0.280 29.574 29.700 0.256 0.000 0.752 29 E HN 0.525 nan 8.360 nan 0.000 0.449 30 Q N 0.597 120.389 119.800 -0.013 0.000 2.124 30 Q HA -0.201 4.139 4.340 -0.001 0.000 0.202 30 Q C 2.074 177.991 176.000 -0.138 0.000 0.977 30 Q CA 1.161 56.926 55.803 -0.063 0.000 0.850 30 Q CB -0.093 28.597 28.738 -0.080 0.000 0.901 30 Q HN -0.057 nan 8.270 nan 0.000 0.429 31 K N -0.288 119.978 120.400 -0.224 0.000 2.209 31 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 31 K C 0.997 177.321 176.600 -0.460 0.000 1.048 31 K CA 1.504 57.559 56.287 -0.386 0.000 0.940 31 K CB -0.117 32.061 32.500 -0.536 0.000 0.729 31 K HN 0.329 nan 8.250 nan 0.000 0.451 32 G N -1.714 106.912 108.800 -0.289 0.000 2.168 32 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.197 32 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.197 32 G C -0.198 174.679 174.900 -0.039 0.000 0.997 32 G CA -0.175 44.809 45.100 -0.193 0.000 0.658 32 G HN 0.112 nan 8.290 nan 0.000 0.513 33 F N 1.047 121.115 119.950 0.196 0.000 2.410 33 F HA 0.622 5.149 4.527 -0.001 0.000 0.334 33 F C 1.136 177.244 175.800 0.513 0.000 1.134 33 F CA -0.849 57.364 58.000 0.354 0.000 1.227 33 F CB 0.740 39.975 39.000 0.392 0.000 1.194 33 F HN 0.111 nan 8.300 nan 0.000 0.571 34 R N 2.642 123.522 120.500 0.634 0.000 2.265 34 R HA 0.468 4.808 4.340 -0.001 0.000 0.319 34 R C -1.199 175.194 176.300 0.154 0.000 1.006 34 R CA -0.996 55.314 56.100 0.350 0.000 0.880 34 R CB 0.802 31.167 30.300 0.108 0.000 1.077 34 R HN 0.605 nan 8.270 nan 0.000 0.454 35 L N 5.892 127.026 121.223 -0.149 0.000 2.361 35 L HA 0.105 4.445 4.340 -0.001 0.000 0.278 35 L C 0.057 176.758 176.870 -0.283 0.000 1.113 35 L CA 0.530 54.910 54.840 -0.767 0.000 0.849 35 L CB 1.578 43.184 42.059 -0.756 0.000 1.155 35 L HN 0.652 nan 8.230 nan 0.000 0.452 36 V N 4.574 124.271 119.914 -0.362 0.000 2.922 36 V HA 0.511 4.631 4.120 -0.001 0.000 0.242 36 V C 0.699 176.647 176.094 -0.244 0.000 1.094 36 V CA 0.762 62.945 62.300 -0.194 0.000 1.106 36 V CB -0.137 31.565 31.823 -0.201 0.000 0.799 36 V HN 0.899 nan 8.190 nan 0.000 0.474 37 A N 0.166 122.736 122.820 -0.417 0.000 2.594 37 A HA 0.879 5.199 4.320 -0.001 0.000 0.295 37 A C -1.120 176.257 177.584 -0.345 0.000 1.071 37 A CA -0.379 51.379 52.037 -0.465 0.000 0.685 37 A CB 2.194 20.589 19.000 -1.008 0.000 1.285 37 A HN 0.195 nan 8.150 nan 0.000 0.405 38 M N 2.035 121.617 119.600 -0.030 0.000 2.333 38 M HA 0.527 5.007 4.480 -0.001 0.000 0.286 38 M C -1.953 174.514 176.300 0.278 0.000 1.113 38 M CA -0.278 55.113 55.300 0.152 0.000 0.959 38 M CB 1.774 34.367 32.600 -0.012 0.000 1.776 38 M HN 0.898 nan 8.290 nan 0.000 0.492 39 K N 2.563 123.162 120.400 0.331 0.000 2.536 39 K HA 0.655 4.975 4.320 -0.001 0.000 0.269 39 K C -2.190 174.570 176.600 0.266 0.000 0.965 39 K CA -0.855 55.581 56.287 0.249 0.000 0.860 39 K CB 2.310 34.931 32.500 0.201 0.000 1.423 39 K HN 0.492 nan 8.250 nan 0.000 0.438 40 F N 2.964 122.944 119.950 0.051 0.000 2.467 40 F HA 0.661 5.188 4.527 -0.000 0.000 0.336 40 F C -1.310 174.506 175.800 0.026 0.000 1.123 40 F CA -0.707 57.315 58.000 0.037 0.000 0.964 40 F CB 1.283 40.299 39.000 0.028 0.000 1.136 40 F HN 0.672 nan 8.300 nan 0.000 0.447 41 L N 3.318 124.350 121.223 -0.319 0.000 2.775 41 L HA 0.603 4.942 4.340 -0.001 0.000 0.263 41 L C -1.797 174.893 176.870 -0.301 0.000 1.017 41 L CA -1.237 53.446 54.840 -0.262 0.000 0.891 41 L CB 2.029 44.022 42.059 -0.111 0.000 1.482 41 L HN 0.640 nan 8.230 nan 0.000 0.410 42 R N 1.784 122.149 120.500 -0.224 0.000 2.215 42 R HA 0.775 5.114 4.340 -0.001 0.000 0.336 42 R C -0.439 175.783 176.300 -0.130 0.000 0.996 42 R CA -0.056 55.942 56.100 -0.169 0.000 0.847 42 R CB 1.441 31.657 30.300 -0.141 0.000 1.127 42 R HN 0.937 nan 8.270 nan 0.000 0.465 43 A N 3.307 126.077 122.820 -0.083 0.000 2.388 43 A HA 0.251 4.570 4.320 -0.001 0.000 0.257 43 A C 0.227 177.753 177.584 -0.096 0.000 1.095 43 A CA -0.315 51.651 52.037 -0.118 0.000 0.791 43 A CB 0.564 19.561 19.000 -0.005 0.000 1.029 43 A HN 0.907 nan 8.150 nan 0.000 0.489 44 S N 1.491 117.118 115.700 -0.122 0.000 2.600 44 S HA 0.147 4.616 4.470 -0.001 0.000 0.265 44 S C 0.649 175.224 174.600 -0.041 0.000 1.325 44 S CA 0.122 58.277 58.200 -0.076 0.000 1.002 44 S CB 0.593 63.743 63.200 -0.084 0.000 0.921 44 S HN 0.707 nan 8.310 nan 0.000 0.554 45 E N 0.521 120.701 120.200 -0.033 0.000 2.153 45 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 45 E C 1.662 178.253 176.600 -0.015 0.000 0.988 45 E CA 1.064 57.450 56.400 -0.024 0.000 0.811 45 E CB -0.053 29.636 29.700 -0.018 0.000 0.746 45 E HN 0.634 nan 8.360 nan 0.000 0.466 46 E N 0.168 120.359 120.200 -0.014 0.000 2.106 46 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 46 E C 1.896 178.478 176.600 -0.030 0.000 0.984 46 E CA 1.004 57.398 56.400 -0.009 0.000 0.806 46 E CB -0.400 29.291 29.700 -0.015 0.000 0.750 46 E HN 0.386 nan 8.360 nan 0.000 0.458 47 H N 0.728 119.694 119.070 -0.173 0.000 2.321 47 H HA 0.009 4.564 4.556 -0.001 0.000 0.300 47 H C 2.090 177.265 175.328 -0.255 0.000 1.087 47 H CA 1.452 57.325 56.048 -0.292 0.000 1.319 47 H CB -0.254 29.240 29.762 -0.445 0.000 1.379 47 H HN 0.028 nan 8.280 nan 0.000 0.501 48 L N 0.128 121.235 121.223 -0.194 0.000 2.083 48 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 48 L C 2.457 179.349 176.870 0.036 0.000 1.083 48 L CA 1.447 56.228 54.840 -0.100 0.000 0.752 48 L CB -0.297 41.766 42.059 0.006 0.000 0.899 48 L HN 0.266 nan 8.230 nan 0.000 0.433 49 K N -0.638 119.793 120.400 0.053 0.000 2.097 49 K HA -0.165 4.154 4.320 -0.001 0.000 0.205 49 K C 2.238 178.947 176.600 0.180 0.000 1.050 49 K CA 0.874 57.299 56.287 0.230 0.000 0.938 49 K CB -0.058 32.583 32.500 0.234 0.000 0.718 49 K HN 0.246 nan 8.250 nan 0.000 0.442 50 Q N 0.073 119.876 119.800 0.004 0.000 2.046 50 Q HA -0.177 4.162 4.340 -0.001 0.000 0.200 50 Q C 2.059 178.018 176.000 -0.068 0.000 0.975 50 Q CA 1.609 57.380 55.803 -0.054 0.000 0.836 50 Q CB -0.563 28.086 28.738 -0.148 0.000 0.896 50 Q HN 0.494 nan 8.270 nan 0.000 0.428 51 H N -0.683 118.227 119.070 -0.267 0.000 2.319 51 H HA -0.171 4.385 4.556 -0.001 0.000 0.299 51 H C 0.361 175.588 175.328 -0.170 0.000 1.092 51 H CA 1.663 57.538 56.048 -0.289 0.000 1.302 51 H CB 0.010 29.530 29.762 -0.403 0.000 1.373 51 H HN 0.154 nan 8.280 nan 0.000 0.497 52 Y N -0.280 120.097 120.300 0.128 0.000 2.683 52 Y HA 0.174 4.724 4.550 -0.001 0.000 0.297 52 Y C 1.620 177.678 175.900 0.264 0.000 1.147 52 Y CA -0.433 57.787 58.100 0.200 0.000 1.274 52 Y CB -0.335 38.329 38.460 0.340 0.000 1.143 52 Y HN 0.302 nan 8.280 nan 0.000 0.527 53 I N 0.850 121.560 120.570 0.232 0.000 2.423 53 I HA -0.313 3.856 4.170 -0.001 0.000 0.254 53 I C 1.883 178.004 176.117 0.007 0.000 1.151 53 I CA 1.774 63.133 61.300 0.099 0.000 1.421 53 I CB 0.096 38.112 38.000 0.027 0.000 1.079 53 I HN 0.320 nan 8.210 nan 0.000 0.431 54 D N 0.487 120.920 120.400 0.055 0.000 2.371 54 D HA -0.159 4.480 4.640 -0.001 0.000 0.221 54 D C 1.502 177.804 176.300 0.003 0.000 0.986 54 D CA 0.790 54.803 54.000 0.022 0.000 0.899 54 D CB -0.180 40.652 40.800 0.054 0.000 0.902 54 D HN 0.411 nan 8.370 nan 0.000 0.530 55 L N 0.267 121.507 121.223 0.028 0.000 2.857 55 L HA 0.185 4.525 4.340 -0.001 0.000 0.249 55 L C 2.105 178.747 176.870 -0.381 0.000 1.172 55 L CA -0.332 54.487 54.840 -0.035 0.000 0.980 55 L CB 0.265 42.435 42.059 0.185 0.000 1.299 55 L HN -0.080 nan 8.230 nan 0.000 0.535 56 K N -1.068 118.886 120.400 -0.743 0.000 2.281 56 K HA -0.144 4.175 4.320 -0.001 0.000 0.203 56 K C 0.473 176.553 176.600 -0.867 0.000 1.046 56 K CA 1.416 56.765 56.287 -1.563 0.000 0.938 56 K CB -0.010 31.896 32.500 -0.990 0.000 0.737 56 K HN 0.152 nan 8.250 nan 0.000 0.458 57 D N 0.525 120.644 120.400 -0.467 0.000 2.340 57 D HA 0.062 4.701 4.640 -0.001 0.000 0.217 57 D C -0.125 176.027 176.300 -0.246 0.000 1.081 57 D CA 0.081 53.909 54.000 -0.287 0.000 0.842 57 D CB 0.329 41.017 40.800 -0.188 0.000 0.934 57 D HN 0.092 nan 8.370 nan 0.000 0.511 58 R N 1.330 121.624 120.500 -0.344 0.000 2.490 58 R HA 0.175 4.515 4.340 -0.001 0.000 0.278 58 R C -1.371 174.711 176.300 -0.364 0.000 1.069 58 R CA -1.605 54.235 56.100 -0.433 0.000 1.080 58 R CB 0.070 29.821 30.300 -0.915 0.000 1.030 58 R HN -0.044 nan 8.270 nan 0.000 0.491 59 P HA -0.137 nan 4.420 nan 0.000 0.220 59 P C 0.858 178.172 177.300 0.024 0.000 1.148 59 P CA 1.379 64.452 63.100 -0.045 0.000 0.803 59 P CB -0.016 31.707 31.700 0.038 0.000 0.782 60 F N -3.400 116.600 119.950 0.084 0.000 2.776 60 F HA 0.252 4.779 4.527 -0.000 0.000 0.300 60 F C 1.978 177.831 175.800 0.088 0.000 1.116 60 F CA -0.861 57.177 58.000 0.063 0.000 1.375 60 F CB -1.594 37.424 39.000 0.030 0.000 1.109 60 F HN -0.271 nan 8.300 nan 0.000 0.585 61 F N 3.343 123.087 119.950 -0.342 0.000 2.065 61 F HA -0.066 4.460 4.527 -0.001 0.000 0.298 61 F C -0.709 175.092 175.800 0.002 0.000 1.112 61 F CA 1.802 59.695 58.000 -0.179 0.000 1.212 61 F CB -1.624 37.226 39.000 -0.249 0.000 0.975 61 F HN -0.074 nan 8.300 nan 0.000 0.476 62 P HA -0.097 nan 4.420 nan 0.000 0.215 62 P C 1.731 179.004 177.300 -0.044 0.000 1.153 62 P CA 2.213 65.297 63.100 -0.027 0.000 0.853 62 P CB -0.529 31.217 31.700 0.075 0.000 0.788 63 G N -0.157 108.664 108.800 0.034 0.000 2.408 63 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.217 63 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.217 63 G C 1.446 176.408 174.900 0.103 0.000 1.150 63 G CA 0.424 45.565 45.100 0.068 0.000 0.776 63 G HN 0.215 nan 8.290 nan 0.000 0.542 64 L N 0.975 122.256 121.223 0.096 0.000 2.046 64 L HA -0.019 4.320 4.340 -0.001 0.000 0.208 64 L C 2.848 179.746 176.870 0.047 0.000 1.077 64 L CA 1.530 56.453 54.840 0.139 0.000 0.747 64 L CB -0.591 41.495 42.059 0.045 0.000 0.896 64 L HN 0.077 nan 8.230 nan 0.000 0.432 65 V N -0.091 119.734 119.914 -0.149 0.000 2.358 65 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 65 V C 2.719 178.790 176.094 -0.039 0.000 1.047 65 V CA 1.750 63.968 62.300 -0.138 0.000 1.035 65 V CB -0.768 30.867 31.823 -0.313 0.000 0.658 65 V HN 0.414 nan 8.190 nan 0.000 0.452 66 K N -0.166 120.231 120.400 -0.005 0.000 2.026 66 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 66 K C 2.210 178.864 176.600 0.090 0.000 1.048 66 K CA 2.015 58.323 56.287 0.035 0.000 0.929 66 K CB -0.711 31.817 32.500 0.045 0.000 0.713 66 K HN 0.678 nan 8.250 nan 0.000 0.439 67 Y N 1.113 121.415 120.300 0.003 0.000 2.224 67 Y HA -0.130 4.419 4.550 -0.001 0.000 0.289 67 Y C 1.979 177.902 175.900 0.038 0.000 1.146 67 Y CA 1.332 59.444 58.100 0.020 0.000 1.182 67 Y CB -0.258 38.215 38.460 0.021 0.000 0.983 67 Y HN -0.119 nan 8.280 nan 0.000 0.524 68 M N 0.927 120.324 119.600 -0.337 0.000 2.374 68 M HA -0.163 4.317 4.480 -0.001 0.000 0.264 68 M C 1.769 177.975 176.300 -0.157 0.000 1.067 68 M CA 1.233 56.304 55.300 -0.382 0.000 1.103 68 M CB -1.177 31.347 32.600 -0.127 0.000 1.402 68 M HN 0.592 nan 8.290 nan 0.000 0.444 69 N N 0.211 118.863 118.700 -0.080 0.000 2.353 69 N HA -0.052 4.688 4.740 -0.001 0.000 0.185 69 N C 1.266 176.754 175.510 -0.037 0.000 1.098 69 N CA 0.691 53.712 53.050 -0.049 0.000 0.872 69 N CB 0.390 38.859 38.487 -0.031 0.000 0.970 69 N HN 0.289 nan 8.380 nan 0.000 0.467 70 S N -0.972 114.717 115.700 -0.019 0.000 2.555 70 S HA 0.194 4.663 4.470 -0.001 0.000 0.230 70 S C 0.874 175.475 174.600 0.002 0.000 0.978 70 S CA 0.426 58.635 58.200 0.016 0.000 0.934 70 S CB 0.148 63.396 63.200 0.079 0.000 0.766 70 S HN 0.355 nan 8.310 nan 0.000 0.533 71 G N 0.792 109.571 108.800 -0.034 0.000 2.550 71 G HA2 0.556 4.516 3.960 -0.001 0.000 0.293 71 G HA3 0.556 4.516 3.960 -0.001 0.000 0.293 71 G C -3.502 171.332 174.900 -0.110 0.000 1.402 71 G CA -1.200 43.873 45.100 -0.045 0.000 0.784 71 G HN 0.083 nan 8.290 nan 0.000 0.482 72 P HA 0.511 nan 4.420 nan 0.000 0.274 72 P C -0.787 176.354 177.300 -0.265 0.000 1.246 72 P CA -0.290 62.577 63.100 -0.389 0.000 0.795 72 P CB 2.029 33.218 31.700 -0.851 0.000 1.006 73 V N 1.305 121.051 119.914 -0.280 0.000 2.876 73 V HA 0.236 4.356 4.120 -0.001 0.000 0.312 73 V C -0.249 175.842 176.094 -0.005 0.000 1.085 73 V CA -0.878 61.370 62.300 -0.087 0.000 0.945 73 V CB 2.650 34.458 31.823 -0.025 0.000 1.017 73 V HN 0.218 nan 8.190 nan 0.000 0.428 74 V N 4.142 124.117 119.914 0.102 0.000 2.333 74 V HA 0.674 4.793 4.120 -0.001 0.000 0.274 74 V C 0.437 176.539 176.094 0.013 0.000 1.028 74 V CA -0.462 61.946 62.300 0.181 0.000 0.851 74 V CB 1.218 33.160 31.823 0.198 0.000 1.000 74 V HN 0.955 nan 8.190 nan 0.000 0.456 75 A N 7.286 130.132 122.820 0.044 0.000 2.290 75 A HA 0.940 5.259 4.320 -0.001 0.000 0.310 75 A C -0.347 177.383 177.584 0.244 0.000 1.202 75 A CA -0.387 51.650 52.037 -0.000 0.000 0.837 75 A CB 0.658 19.698 19.000 0.067 0.000 1.139 75 A HN 0.825 nan 8.150 nan 0.000 0.509 76 M N 1.668 121.291 119.600 0.039 0.000 2.575 76 M HA 0.500 4.979 4.480 -0.001 0.000 0.284 76 M C -1.383 174.847 176.300 -0.116 0.000 1.253 76 M CA -0.674 54.605 55.300 -0.035 0.000 0.861 76 M CB 2.626 35.143 32.600 -0.137 0.000 1.733 76 M HN 0.293 nan 8.290 nan 0.000 0.462 77 V N 0.834 120.539 119.914 -0.348 0.000 2.531 77 V HA 0.510 4.629 4.120 -0.001 0.000 0.301 77 V C -1.721 174.131 176.094 -0.404 0.000 1.034 77 V CA -0.454 61.699 62.300 -0.246 0.000 0.865 77 V CB 1.759 33.402 31.823 -0.299 0.000 0.995 77 V HN 0.801 nan 8.190 nan 0.000 0.424 78 W N 2.202 123.394 121.300 -0.181 0.000 2.689 78 W HA 0.680 5.339 4.660 -0.001 0.000 0.340 78 W C 0.041 176.479 176.519 -0.135 0.000 1.060 78 W CA -0.380 56.871 57.345 -0.157 0.000 1.218 78 W CB 1.594 30.892 29.460 -0.270 0.000 1.410 78 W HN 0.535 nan 8.180 nan 0.000 0.528 79 E N 1.505 121.812 120.200 0.179 0.000 2.256 79 E HA 0.757 5.106 4.350 -0.001 0.000 0.267 79 E C -0.247 176.498 176.600 0.242 0.000 0.892 79 E CA -0.702 55.768 56.400 0.118 0.000 0.775 79 E CB 1.877 31.617 29.700 0.066 0.000 1.207 79 E HN 0.650 nan 8.360 nan 0.000 0.420 80 G N 1.926 110.844 108.800 0.196 0.000 2.325 80 G HA2 0.200 4.159 3.960 -0.001 0.000 0.297 80 G HA3 0.200 4.159 3.960 -0.001 0.000 0.297 80 G C -1.796 173.287 174.900 0.304 0.000 1.448 80 G CA -0.992 44.360 45.100 0.419 0.000 0.838 80 G HN 0.521 nan 8.290 nan 0.000 0.579 81 L N 1.033 122.500 121.223 0.406 0.000 2.562 81 L HA 0.406 4.746 4.340 -0.001 0.000 0.271 81 L C 1.027 178.063 176.870 0.277 0.000 1.167 81 L CA 0.937 55.943 54.840 0.276 0.000 0.917 81 L CB -0.735 41.539 42.059 0.357 0.000 1.187 81 L HN 0.809 nan 8.230 nan 0.000 0.482 82 N N 1.969 120.764 118.700 0.159 0.000 2.714 82 N HA -0.234 4.505 4.740 -0.001 0.000 0.250 82 N C 0.985 176.560 175.510 0.108 0.000 1.117 82 N CA 0.805 53.930 53.050 0.126 0.000 0.719 82 N CB -0.922 37.646 38.487 0.136 0.000 1.081 82 N HN 0.520 nan 8.380 nan 0.000 0.557 83 V N -0.813 119.113 119.914 0.020 0.000 2.594 83 V HA -0.185 3.934 4.120 -0.001 0.000 0.253 83 V C 1.815 177.828 176.094 -0.136 0.000 1.069 83 V CA 2.122 64.270 62.300 -0.252 0.000 1.082 83 V CB -0.029 31.472 31.823 -0.537 0.000 0.680 83 V HN 0.348 nan 8.190 nan 0.000 0.469 84 V N 0.371 120.261 119.914 -0.040 0.000 2.237 84 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 84 V C 2.500 178.603 176.094 0.015 0.000 1.046 84 V CA 2.494 64.791 62.300 -0.005 0.000 1.007 84 V CB -0.814 31.022 31.823 0.021 0.000 0.638 84 V HN 0.583 nan 8.190 nan 0.000 0.445 85 K N 0.438 120.857 120.400 0.032 0.000 2.026 85 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 85 K C 2.097 178.729 176.600 0.053 0.000 1.048 85 K CA 2.324 58.636 56.287 0.041 0.000 0.929 85 K CB -1.010 31.518 32.500 0.046 0.000 0.713 85 K HN 0.477 nan 8.250 nan 0.000 0.439 86 T N -0.388 114.215 114.554 0.082 0.000 2.821 86 T HA -0.050 4.300 4.350 -0.001 0.000 0.267 86 T C 1.738 176.504 174.700 0.110 0.000 1.046 86 T CA 1.378 63.552 62.100 0.124 0.000 1.139 86 T CB -0.677 68.350 68.868 0.265 0.000 0.871 86 T HN 0.507 nan 8.240 nan 0.000 0.454 87 G N 1.572 110.423 108.800 0.084 0.000 2.442 87 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.219 87 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.219 87 G C 1.773 176.725 174.900 0.087 0.000 1.141 87 G CA 0.258 45.438 45.100 0.134 0.000 0.763 87 G HN 0.345 nan 8.290 nan 0.000 0.554 88 R N -0.124 120.403 120.500 0.045 0.000 2.075 88 R HA -0.009 4.331 4.340 -0.001 0.000 0.232 88 R C 2.686 178.998 176.300 0.021 0.000 1.126 88 R CA 1.026 57.143 56.100 0.027 0.000 0.963 88 R CB -0.770 29.543 30.300 0.022 0.000 0.858 88 R HN 0.348 nan 8.270 nan 0.000 0.435 89 V N 1.419 121.346 119.914 0.021 0.000 2.407 89 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 89 V C 2.409 178.492 176.094 -0.018 0.000 1.055 89 V CA 1.648 63.950 62.300 0.004 0.000 1.049 89 V CB -0.374 31.454 31.823 0.008 0.000 0.662 89 V HN 0.286 nan 8.190 nan 0.000 0.455 90 M N -0.835 118.748 119.600 -0.029 0.000 2.159 90 M HA -0.141 4.339 4.480 -0.001 0.000 0.263 90 M C 2.088 178.354 176.300 -0.056 0.000 1.063 90 M CA 1.819 57.064 55.300 -0.091 0.000 1.110 90 M CB -0.384 32.088 32.600 -0.213 0.000 1.374 90 M HN 0.270 nan 8.290 nan 0.000 0.411 91 L N -0.543 120.682 121.223 0.003 0.000 2.056 91 L HA 0.021 4.361 4.340 -0.001 0.000 0.207 91 L C 1.337 178.217 176.870 0.016 0.000 1.078 91 L CA 0.885 55.746 54.840 0.035 0.000 0.749 91 L CB -1.169 40.919 42.059 0.049 0.000 0.901 91 L HN 0.562 nan 8.230 nan 0.000 0.433 92 G N -0.412 108.389 108.800 0.003 0.000 2.447 92 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.220 92 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.220 92 G C -0.779 174.125 174.900 0.006 0.000 1.261 92 G CA -0.776 44.321 45.100 -0.004 0.000 1.000 92 G HN 0.036 nan 8.290 nan 0.000 0.515 93 E N -0.403 119.799 120.200 0.004 0.000 2.342 93 E HA 0.466 4.816 4.350 -0.001 0.000 0.257 93 E C 1.713 178.321 176.600 0.014 0.000 1.150 93 E CA 0.201 56.606 56.400 0.008 0.000 0.926 93 E CB 0.528 30.229 29.700 0.002 0.000 1.074 93 E HN 0.504 nan 8.360 nan 0.000 0.449 94 T N 0.780 115.343 114.554 0.016 0.000 2.720 94 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 94 T C 0.924 175.623 174.700 -0.002 0.000 1.037 94 T CA 1.182 63.292 62.100 0.016 0.000 1.144 94 T CB -0.139 68.738 68.868 0.014 0.000 0.864 94 T HN 0.244 nan 8.240 nan 0.000 0.444 95 N N 1.566 120.258 118.700 -0.013 0.000 2.419 95 N HA 0.169 4.908 4.740 -0.001 0.000 0.264 95 N C -2.286 173.217 175.510 -0.012 0.000 1.031 95 N CA -2.402 50.635 53.050 -0.023 0.000 0.951 95 N CB 1.763 40.234 38.487 -0.028 0.000 1.101 95 N HN -0.082 nan 8.380 nan 0.000 0.488 96 P HA -0.094 nan 4.420 nan 0.000 0.219 96 P C 0.701 177.994 177.300 -0.013 0.000 1.146 96 P CA 1.139 64.237 63.100 -0.004 0.000 0.808 96 P CB 0.209 31.912 31.700 0.005 0.000 0.779 97 A N -0.085 122.726 122.820 -0.015 0.000 1.972 97 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 97 A C 1.708 179.282 177.584 -0.016 0.000 1.169 97 A CA 1.878 53.905 52.037 -0.017 0.000 0.635 97 A CB -1.072 17.918 19.000 -0.017 0.000 0.810 97 A HN 0.118 nan 8.150 nan 0.000 0.446 98 D N -0.163 120.228 120.400 -0.014 0.000 2.339 98 D HA 0.111 4.750 4.640 -0.001 0.000 0.217 98 D C 0.009 176.300 176.300 -0.015 0.000 1.050 98 D CA 0.244 54.236 54.000 -0.013 0.000 0.856 98 D CB 0.187 40.982 40.800 -0.009 0.000 0.922 98 D HN 0.254 nan 8.370 nan 0.000 0.518 99 S N 1.445 117.135 115.700 -0.018 0.000 2.537 99 S HA 0.215 4.684 4.470 -0.001 0.000 0.275 99 S C 0.498 175.076 174.600 -0.036 0.000 1.272 99 S CA -0.661 57.525 58.200 -0.024 0.000 1.050 99 S CB 1.748 64.935 63.200 -0.021 0.000 0.961 99 S HN -0.084 nan 8.310 nan 0.000 0.496 100 K N 2.394 122.770 120.400 -0.040 0.000 2.154 100 K HA 0.381 4.700 4.320 -0.001 0.000 0.264 100 K C -2.651 173.907 176.600 -0.071 0.000 1.008 100 K CA -2.555 53.702 56.287 -0.049 0.000 0.937 100 K CB -0.062 32.412 32.500 -0.043 0.000 1.002 100 K HN 0.275 nan 8.250 nan 0.000 0.469 101 P HA 0.033 nan 4.420 nan 0.000 0.266 101 P C 0.668 177.902 177.300 -0.109 0.000 1.195 101 P CA 0.757 63.795 63.100 -0.104 0.000 0.768 101 P CB 0.511 32.160 31.700 -0.087 0.000 0.838 102 G N 1.095 109.808 108.800 -0.145 0.000 2.339 102 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.209 102 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.209 102 G C 0.374 175.190 174.900 -0.140 0.000 1.015 102 G CA 0.206 45.227 45.100 -0.132 0.000 0.635 102 G HN 0.805 nan 8.290 nan 0.000 0.499 103 T N -0.504 113.973 114.554 -0.129 0.000 2.874 103 T HA 0.707 5.056 4.350 -0.001 0.000 0.281 103 T C 1.720 176.347 174.700 -0.122 0.000 0.994 103 T CA -0.033 62.004 62.100 -0.105 0.000 1.015 103 T CB 1.654 70.481 68.868 -0.068 0.000 1.028 103 T HN 0.244 nan 8.240 nan 0.000 0.523 104 I N 0.482 121.026 120.570 -0.044 0.000 2.179 104 I HA -0.137 4.033 4.170 -0.001 0.000 0.242 104 I C 3.078 179.244 176.117 0.081 0.000 1.088 104 I CA 1.358 62.700 61.300 0.070 0.000 1.357 104 I CB -0.284 37.813 38.000 0.161 0.000 1.051 104 I HN 0.664 nan 8.210 nan 0.000 0.409 105 R N 0.381 120.912 120.500 0.052 0.000 2.115 105 R HA -0.037 4.302 4.340 -0.001 0.000 0.226 105 R C 2.394 178.685 176.300 -0.015 0.000 1.100 105 R CA 1.161 57.293 56.100 0.052 0.000 0.980 105 R CB -0.583 29.745 30.300 0.046 0.000 0.875 105 R HN 0.431 nan 8.270 nan 0.000 0.445 106 G N 0.922 109.684 108.800 -0.064 0.000 2.432 106 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.219 106 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.219 106 G C 0.823 175.625 174.900 -0.163 0.000 1.135 106 G CA 0.853 45.897 45.100 -0.093 0.000 0.767 106 G HN 0.199 nan 8.290 nan 0.000 0.550 107 D N -0.262 119.952 120.400 -0.311 0.000 2.240 107 D HA 0.065 4.704 4.640 -0.001 0.000 0.206 107 D C 1.383 177.361 176.300 -0.536 0.000 0.963 107 D CA 0.502 54.167 54.000 -0.558 0.000 0.863 107 D CB -0.013 40.164 40.800 -1.038 0.000 0.973 107 D HN 0.385 nan 8.370 nan 0.000 0.501 108 F N -0.018 119.933 119.950 0.002 0.000 2.706 108 F HA 0.208 4.734 4.527 -0.001 0.000 0.313 108 F C 0.889 176.697 175.800 0.014 0.000 1.096 108 F CA -0.766 57.241 58.000 0.010 0.000 1.219 108 F CB 0.090 39.101 39.000 0.019 0.000 1.051 108 F HN -0.028 nan 8.300 nan 0.000 0.568 109 C N -1.890 117.496 119.300 0.145 0.000 3.323 109 C HA 0.694 5.153 4.460 -0.001 0.000 0.324 109 C C 0.894 175.910 174.990 0.043 0.000 1.428 109 C CA -0.934 58.143 59.018 0.098 0.000 1.368 109 C CB 1.038 28.841 27.740 0.106 0.000 1.731 109 C HN 0.251 nan 8.230 nan 0.000 0.455 110 I N -0.225 120.361 120.570 0.026 0.000 3.812 110 I HA 0.201 4.371 4.170 -0.001 0.000 0.292 110 I C 0.817 176.928 176.117 -0.010 0.000 1.206 110 I CA 0.359 61.662 61.300 0.005 0.000 1.370 110 I CB 0.030 38.032 38.000 0.003 0.000 1.328 110 I HN 0.746 nan 8.210 nan 0.000 0.453 111 Q N 0.958 120.746 119.800 -0.020 0.000 2.309 111 Q HA 0.238 4.577 4.340 -0.001 0.000 0.264 111 Q C 0.638 176.604 176.000 -0.057 0.000 1.008 111 Q CA -0.240 55.537 55.803 -0.043 0.000 0.853 111 Q CB 3.186 31.890 28.738 -0.057 0.000 1.314 111 Q HN 0.067 nan 8.270 nan 0.000 0.448 112 V N 3.584 123.455 119.914 -0.073 0.000 2.469 112 V HA -0.150 3.969 4.120 -0.001 0.000 0.251 112 V C 1.357 177.374 176.094 -0.129 0.000 1.064 112 V CA 2.764 65.008 62.300 -0.093 0.000 1.066 112 V CB -0.376 31.371 31.823 -0.127 0.000 0.667 112 V HN 0.973 nan 8.190 nan 0.000 0.461 113 G N -0.401 108.300 108.800 -0.165 0.000 2.744 113 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.211 113 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.211 113 G C 0.879 175.543 174.900 -0.395 0.000 1.143 113 G CA -0.094 44.856 45.100 -0.249 0.000 0.788 113 G HN 0.432 nan 8.290 nan 0.000 0.534 114 R N 0.821 121.187 120.500 -0.223 0.000 2.655 114 R HA 0.115 4.454 4.340 -0.001 0.000 0.261 114 R C -0.404 175.903 176.300 0.013 0.000 1.624 114 R CA -0.405 55.599 56.100 -0.160 0.000 1.655 114 R CB 0.106 30.325 30.300 -0.136 0.000 1.356 114 R HN 0.366 nan 8.270 nan 0.000 0.684 115 N N 1.754 120.504 118.700 0.083 0.000 2.380 115 N HA 0.010 4.749 4.740 -0.001 0.000 0.255 115 N C 1.214 176.816 175.510 0.153 0.000 1.158 115 N CA -0.294 52.817 53.050 0.103 0.000 0.878 115 N CB -0.460 38.070 38.487 0.072 0.000 1.138 115 N HN 0.617 nan 8.380 nan 0.000 0.509 116 I N -3.810 116.868 120.570 0.180 0.000 3.349 116 I HA -0.398 3.772 4.170 -0.001 0.000 0.216 116 I C -0.311 175.896 176.117 0.149 0.000 0.537 116 I CA 1.481 62.881 61.300 0.167 0.000 1.300 116 I CB -1.160 36.920 38.000 0.134 0.000 1.051 116 I HN 0.328 nan 8.210 nan 0.000 0.335 117 I N -0.660 120.004 120.570 0.157 0.000 3.006 117 I HA 0.568 4.737 4.170 -0.001 0.000 0.306 117 I C -0.860 175.355 176.117 0.163 0.000 1.250 117 I CA -0.893 60.485 61.300 0.130 0.000 0.996 117 I CB 2.172 40.241 38.000 0.115 0.000 1.261 117 I HN 0.270 nan 8.210 nan 0.000 0.442 118 H N 3.907 123.005 119.070 0.047 0.000 2.637 118 H HA 0.831 5.387 4.556 -0.001 0.000 0.363 118 H C -1.002 174.333 175.328 0.012 0.000 1.131 118 H CA -0.316 55.787 56.048 0.091 0.000 1.183 118 H CB 2.176 32.017 29.762 0.131 0.000 1.637 118 H HN 0.719 nan 8.280 nan 0.000 0.531 119 G N 2.082 110.377 108.800 -0.842 0.000 2.731 119 G HA2 0.381 4.340 3.960 -0.001 0.000 0.298 119 G HA3 0.381 4.340 3.960 -0.001 0.000 0.298 119 G C -1.104 173.522 174.900 -0.456 0.000 1.424 119 G CA -0.810 44.009 45.100 -0.468 0.000 1.029 119 G HN 0.685 nan 8.290 nan 0.000 0.518 120 S N 0.526 116.174 115.700 -0.086 0.000 2.558 120 S HA 0.099 4.568 4.470 -0.001 0.000 0.288 120 S C 1.092 175.717 174.600 0.041 0.000 1.318 120 S CA 0.477 58.740 58.200 0.105 0.000 1.056 120 S CB 1.076 64.389 63.200 0.187 0.000 0.853 120 S HN 0.820 nan 8.310 nan 0.000 0.505 121 D N -0.052 120.392 120.400 0.075 0.000 2.350 121 D HA 0.069 4.709 4.640 -0.001 0.000 0.213 121 D C 0.440 176.773 176.300 0.056 0.000 1.031 121 D CA 0.051 54.086 54.000 0.058 0.000 0.861 121 D CB 0.024 40.868 40.800 0.074 0.000 0.926 121 D HN 0.413 nan 8.370 nan 0.000 0.520 122 S N -2.000 113.738 115.700 0.063 0.000 2.615 122 S HA 0.321 4.791 4.470 -0.001 0.000 0.269 122 S C 0.592 175.226 174.600 0.056 0.000 1.161 122 S CA -0.480 57.752 58.200 0.053 0.000 0.817 122 S CB 1.362 64.592 63.200 0.050 0.000 1.131 122 S HN -0.199 nan 8.310 nan 0.000 0.467 123 V N 1.766 121.708 119.914 0.047 0.000 2.392 123 V HA -0.154 3.966 4.120 -0.001 0.000 0.249 123 V C 2.728 178.852 176.094 0.049 0.000 1.059 123 V CA 2.432 64.759 62.300 0.046 0.000 1.051 123 V CB -0.881 30.964 31.823 0.036 0.000 0.658 123 V HN 0.992 nan 8.190 nan 0.000 0.455 124 K N -0.155 120.272 120.400 0.044 0.000 2.026 124 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 124 K C 2.383 179.013 176.600 0.050 0.000 1.048 124 K CA 1.831 58.143 56.287 0.041 0.000 0.929 124 K CB -0.202 32.318 32.500 0.034 0.000 0.713 124 K HN 0.429 nan 8.250 nan 0.000 0.439 125 S N 0.413 116.149 115.700 0.061 0.000 2.368 125 S HA -0.121 4.349 4.470 -0.001 0.000 0.225 125 S C 1.971 176.632 174.600 0.102 0.000 1.030 125 S CA 1.099 59.343 58.200 0.074 0.000 0.999 125 S CB -0.235 63.020 63.200 0.093 0.000 0.844 125 S HN 0.519 nan 8.310 nan 0.000 0.459 126 A N 1.855 124.743 122.820 0.114 0.000 1.908 126 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 126 A C 2.055 179.712 177.584 0.121 0.000 1.181 126 A CA 1.365 53.490 52.037 0.146 0.000 0.627 126 A CB -0.475 18.596 19.000 0.119 0.000 0.818 126 A HN 0.327 nan 8.150 nan 0.000 0.445 127 E N -0.176 120.074 120.200 0.082 0.000 2.110 127 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 127 E C 1.959 178.596 176.600 0.062 0.000 0.988 127 E CA 1.246 57.686 56.400 0.067 0.000 0.804 127 E CB -0.282 29.447 29.700 0.048 0.000 0.745 127 E HN 0.722 nan 8.360 nan 0.000 0.458 128 K N 1.111 121.543 120.400 0.054 0.000 2.062 128 K HA -0.124 4.195 4.320 -0.001 0.000 0.205 128 K C 1.773 178.396 176.600 0.039 0.000 1.051 128 K CA 1.068 57.376 56.287 0.035 0.000 0.941 128 K CB 0.101 32.612 32.500 0.017 0.000 0.719 128 K HN 0.055 nan 8.250 nan 0.000 0.440 129 E N 0.570 120.802 120.200 0.052 0.000 2.106 129 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 129 E C 2.085 178.672 176.600 -0.022 0.000 0.984 129 E CA 0.988 57.399 56.400 0.018 0.000 0.806 129 E CB -0.047 29.662 29.700 0.014 0.000 0.750 129 E HN 0.306 nan 8.360 nan 0.000 0.458 130 I N 0.950 121.566 120.570 0.077 0.000 2.226 130 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 130 I C 2.260 178.506 176.117 0.213 0.000 1.100 130 I CA 0.957 62.374 61.300 0.195 0.000 1.374 130 I CB -0.130 37.974 38.000 0.174 0.000 1.057 130 I HN 0.007 nan 8.210 nan 0.000 0.413 131 S N 0.652 116.427 115.700 0.125 0.000 2.402 131 S HA -0.142 4.327 4.470 -0.001 0.000 0.229 131 S C 1.859 176.503 174.600 0.074 0.000 1.021 131 S CA 1.022 59.280 58.200 0.096 0.000 0.974 131 S CB -0.326 62.906 63.200 0.054 0.000 0.800 131 S HN 0.312 nan 8.310 nan 0.000 0.484 132 L N 0.044 121.299 121.223 0.053 0.000 2.056 132 L HA 0.082 4.422 4.340 -0.001 0.000 0.207 132 L C 1.596 178.446 176.870 -0.032 0.000 1.078 132 L CA 1.633 56.455 54.840 -0.029 0.000 0.749 132 L CB -0.554 41.435 42.059 -0.118 0.000 0.901 132 L HN 0.349 nan 8.230 nan 0.000 0.433 133 W N -1.794 119.424 121.300 -0.137 0.000 2.704 133 W HA 0.202 4.862 4.660 -0.000 0.000 0.266 133 W C 0.357 176.596 176.519 -0.467 0.000 1.266 133 W CA -0.191 56.977 57.345 -0.295 0.000 1.377 133 W CB -0.033 29.105 29.460 -0.535 0.000 1.082 133 W HN -0.126 nan 8.180 nan 0.000 0.608 134 F N 0.265 120.315 119.950 0.167 0.000 2.577 134 F HA 0.414 4.941 4.527 -0.001 0.000 0.318 134 F C 0.368 176.200 175.800 0.053 0.000 1.065 134 F CA -1.580 56.485 58.000 0.109 0.000 0.929 134 F CB 1.259 40.328 39.000 0.115 0.000 1.237 134 F HN -0.571 nan 8.300 nan 0.000 0.468 135 K N 2.318 122.864 120.400 0.243 0.000 2.118 135 K HA 0.284 4.603 4.320 -0.001 0.000 0.264 135 K C -1.920 174.765 176.600 0.141 0.000 1.000 135 K CA -1.447 54.922 56.287 0.136 0.000 0.929 135 K CB 1.039 33.592 32.500 0.088 0.000 1.021 135 K HN 0.197 nan 8.250 nan 0.000 0.463 136 P HA -0.257 nan 4.420 nan 0.000 0.216 136 P C 0.763 178.093 177.300 0.049 0.000 1.150 136 P CA 1.275 64.411 63.100 0.060 0.000 0.843 136 P CB 0.176 31.900 31.700 0.041 0.000 0.787 137 E N 0.346 120.578 120.200 0.052 0.000 2.418 137 E HA -0.179 4.171 4.350 -0.001 0.000 0.197 137 E C 1.099 177.729 176.600 0.051 0.000 1.026 137 E CA 1.058 57.483 56.400 0.042 0.000 0.862 137 E CB -0.635 29.087 29.700 0.036 0.000 0.799 137 E HN 0.391 nan 8.360 nan 0.000 0.518 138 E N 0.628 120.879 120.200 0.084 0.000 2.478 138 E HA 0.139 4.488 4.350 -0.001 0.000 0.194 138 E C 0.244 176.840 176.600 -0.006 0.000 1.045 138 E CA -0.073 56.388 56.400 0.100 0.000 0.868 138 E CB 0.306 30.172 29.700 0.276 0.000 0.885 138 E HN 0.234 nan 8.360 nan 0.000 0.505 139 L N 2.584 123.783 121.223 -0.040 0.000 2.261 139 L HA 0.232 4.571 4.340 -0.001 0.000 0.289 139 L C -0.063 176.786 176.870 -0.036 0.000 1.059 139 L CA -0.419 54.359 54.840 -0.103 0.000 0.816 139 L CB 0.863 42.864 42.059 -0.098 0.000 1.191 139 L HN -0.137 nan 8.230 nan 0.000 0.431 140 V N 2.694 122.599 119.914 -0.016 0.000 2.583 140 V HA 0.145 4.265 4.120 -0.001 0.000 0.287 140 V C 0.192 176.367 176.094 0.134 0.000 1.051 140 V CA -0.565 61.772 62.300 0.062 0.000 1.010 140 V CB 1.442 33.305 31.823 0.068 0.000 0.988 140 V HN 0.599 nan 8.190 nan 0.000 0.478 141 D N 4.749 125.225 120.400 0.127 0.000 2.280 141 D HA 0.581 5.220 4.640 -0.001 0.000 0.236 141 D C -0.729 175.701 176.300 0.217 0.000 1.082 141 D CA 0.206 54.265 54.000 0.098 0.000 0.834 141 D CB 1.661 42.485 40.800 0.040 0.000 1.100 141 D HN 0.653 nan 8.370 nan 0.000 0.486 142 Y N -1.047 119.237 120.300 -0.026 0.000 2.732 142 Y HA 0.394 4.944 4.550 -0.001 0.000 0.342 142 Y C -1.670 174.223 175.900 -0.012 0.000 1.203 142 Y CA -1.334 56.756 58.100 -0.017 0.000 1.092 142 Y CB 1.169 39.622 38.460 -0.011 0.000 1.345 142 Y HN 0.049 nan 8.280 nan 0.000 0.458 143 K N 1.641 122.029 120.400 -0.020 0.000 2.270 143 K HA 0.693 5.012 4.320 -0.001 0.000 0.255 143 K C -0.902 175.723 176.600 0.042 0.000 0.936 143 K CA -0.769 55.448 56.287 -0.117 0.000 0.809 143 K CB 1.664 34.103 32.500 -0.103 0.000 1.131 143 K HN 0.823 nan 8.250 nan 0.000 0.427 144 S N 1.895 117.620 115.700 0.041 0.000 2.564 144 S HA -0.024 4.446 4.470 -0.001 0.000 0.278 144 S C 1.421 176.139 174.600 0.196 0.000 1.333 144 S CA -0.807 57.504 58.200 0.185 0.000 1.048 144 S CB 0.493 63.821 63.200 0.214 0.000 0.900 144 S HN 0.867 nan 8.310 nan 0.000 0.505 145 C N 1.106 120.522 119.300 0.194 0.000 2.432 145 C HA 0.212 4.672 4.460 -0.001 0.000 0.282 145 C C 2.004 177.132 174.990 0.229 0.000 1.388 145 C CA 0.246 59.373 59.018 0.181 0.000 1.777 145 C CB -1.828 26.005 27.740 0.156 0.000 1.882 145 C HN 0.856 nan 8.230 nan 0.000 0.520 146 A N -0.611 122.354 122.820 0.243 0.000 2.275 146 A HA 0.121 4.440 4.320 -0.001 0.000 0.212 146 A C 1.731 179.461 177.584 0.243 0.000 1.201 146 A CA 0.746 52.961 52.037 0.296 0.000 0.843 146 A CB -1.140 17.991 19.000 0.218 0.000 0.873 146 A HN 0.786 nan 8.150 nan 0.000 0.492 147 H N 1.061 120.212 119.070 0.134 0.000 2.325 147 H HA -0.207 4.349 4.556 -0.001 0.000 0.293 147 H C 0.984 176.355 175.328 0.073 0.000 1.106 147 H CA 2.466 58.596 56.048 0.137 0.000 1.247 147 H CB 0.154 29.986 29.762 0.116 0.000 1.359 147 H HN 0.396 nan 8.280 nan 0.000 0.488 148 D N -1.177 119.231 120.400 0.014 0.000 2.371 148 D HA -0.102 4.537 4.640 -0.001 0.000 0.221 148 D C 1.218 177.216 176.300 -0.503 0.000 0.986 148 D CA 0.627 54.477 54.000 -0.251 0.000 0.899 148 D CB -0.334 40.250 40.800 -0.360 0.000 0.902 148 D HN 0.610 nan 8.370 nan 0.000 0.530 149 W N -0.070 121.218 121.300 -0.020 0.000 3.114 149 W HA 0.079 4.738 4.660 -0.001 0.000 0.279 149 W C 1.887 178.321 176.519 -0.142 0.000 1.277 149 W CA -0.158 57.152 57.345 -0.058 0.000 1.630 149 W CB 0.394 29.831 29.460 -0.037 0.000 1.087 149 W HN -0.215 nan 8.180 nan 0.000 0.637 150 V N -1.467 118.392 119.914 -0.091 0.000 2.949 150 V HA 0.034 4.154 4.120 -0.001 0.000 0.245 150 V C -0.366 175.348 176.094 -0.634 0.000 1.086 150 V CA 0.803 62.873 62.300 -0.384 0.000 1.097 150 V CB -0.365 31.138 31.823 -0.533 0.000 0.762 150 V HN -0.141 nan 8.190 nan 0.000 0.470 151 Y N 0.103 120.273 120.300 -0.217 0.000 2.485 151 Y HA 0.516 5.065 4.550 -0.001 0.000 0.345 151 Y C 0.573 176.381 175.900 -0.154 0.000 0.998 151 Y CA -1.615 56.364 58.100 -0.203 0.000 1.059 151 Y CB 1.018 39.281 38.460 -0.330 0.000 1.234 151 Y HN 0.092 nan 8.280 nan 0.000 0.461 152 E N 0.000 120.246 120.200 0.077 0.000 2.725 152 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 152 E CA 0.000 56.409 56.400 0.016 0.000 0.976 152 E CB 0.000 29.715 29.700 0.025 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440