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 1d8l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIGRLRGIII EKQPPLVLIE VGGVGYEVHM PMTCFYELPE AGQEAIVFTH DATA SEQUENCE FVVREDAQLL YGFNNKQERT LFKELIKTNG VGPKLALAIL SGMSAQQFVN DATA SEQUENCE AVEREEVGAL VKLPGIGKKT AERLIVEMKD RFKGLHGDLF 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.367 55.300 0.112 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 I N 3.037 123.558 120.570 -0.081 0.000 2.347 2 I HA 0.395 4.567 4.170 0.003 0.000 0.294 2 I C 1.072 177.145 176.117 -0.073 0.000 1.090 2 I CA 0.133 61.321 61.300 -0.185 0.000 1.314 2 I CB 1.061 38.792 38.000 -0.449 0.000 1.423 2 I HN 0.536 nan 8.210 nan 0.000 0.503 3 G N 6.450 115.234 108.800 -0.026 0.000 2.939 3 G HA2 0.177 4.139 3.960 0.003 0.000 0.216 3 G HA3 0.177 4.139 3.960 0.003 0.000 0.216 3 G C 0.592 175.505 174.900 0.021 0.000 1.125 3 G CA -0.067 45.070 45.100 0.062 0.000 0.766 3 G HN 0.514 nan 8.290 nan 0.000 0.541 4 R N -0.655 119.777 120.500 -0.114 0.000 2.629 4 R HA 0.575 4.917 4.340 0.003 0.000 0.266 4 R C -1.980 174.161 176.300 -0.264 0.000 1.051 4 R CA -0.609 55.339 56.100 -0.253 0.000 0.895 4 R CB 1.466 31.561 30.300 -0.343 0.000 1.246 4 R HN 0.028 nan 8.270 nan 0.000 0.459 5 L N 3.057 124.103 121.223 -0.296 0.000 2.385 5 L HA 0.593 4.935 4.340 0.003 0.000 0.273 5 L C -0.655 176.086 176.870 -0.215 0.000 0.990 5 L CA -0.774 53.912 54.840 -0.257 0.000 0.821 5 L CB 2.213 44.103 42.059 -0.280 0.000 1.279 5 L HN 0.515 nan 8.230 nan 0.000 0.412 6 R N 2.346 122.753 120.500 -0.156 0.000 2.435 6 R HA 0.742 5.083 4.340 0.003 0.000 0.308 6 R C -0.706 175.550 176.300 -0.073 0.000 0.975 6 R CA -0.216 55.811 56.100 -0.120 0.000 0.867 6 R CB 1.740 31.974 30.300 -0.111 0.000 1.171 6 R HN 0.818 nan 8.270 nan 0.000 0.470 7 G N 3.304 112.068 108.800 -0.061 0.000 2.650 7 G HA2 0.315 4.277 3.960 0.003 0.000 0.310 7 G HA3 0.315 4.277 3.960 0.003 0.000 0.310 7 G C -1.564 173.316 174.900 -0.033 0.000 1.270 7 G CA -0.619 44.461 45.100 -0.033 0.000 0.810 7 G HN 0.303 nan 8.290 nan 0.000 0.493 8 I N 1.287 121.844 120.570 -0.022 0.000 2.353 8 I HA 0.378 4.550 4.170 0.003 0.000 0.293 8 I C 0.427 176.531 176.117 -0.021 0.000 0.992 8 I CA -0.878 60.409 61.300 -0.021 0.000 1.268 8 I CB 1.153 39.142 38.000 -0.017 0.000 1.387 8 I HN 0.300 nan 8.210 nan 0.000 0.478 9 I N 6.469 127.025 120.570 -0.023 0.000 2.517 9 I HA 0.009 4.181 4.170 0.003 0.000 0.285 9 I C 1.195 177.305 176.117 -0.011 0.000 1.106 9 I CA 0.031 61.320 61.300 -0.020 0.000 1.402 9 I CB 0.922 38.910 38.000 -0.020 0.000 1.399 9 I HN 0.433 nan 8.210 nan 0.000 0.535 10 I N 4.851 125.415 120.570 -0.010 0.000 2.810 10 I HA 0.088 4.260 4.170 0.003 0.000 0.262 10 I C 0.822 176.937 176.117 -0.004 0.000 1.131 10 I CA 1.045 62.340 61.300 -0.010 0.000 1.453 10 I CB -0.503 37.487 38.000 -0.017 0.000 1.161 10 I HN 0.651 nan 8.210 nan 0.000 0.444 11 E N 0.776 120.977 120.200 0.002 0.000 2.380 11 E HA 0.440 4.792 4.350 0.003 0.000 0.281 11 E C -1.226 175.395 176.600 0.034 0.000 0.999 11 E CA -0.852 55.554 56.400 0.010 0.000 0.800 11 E CB 1.857 31.555 29.700 -0.003 0.000 1.228 11 E HN -0.051 nan 8.360 nan 0.000 0.436 12 K N 1.795 122.228 120.400 0.054 0.000 2.358 12 K HA 0.268 4.590 4.320 0.003 0.000 0.260 12 K C -1.150 175.458 176.600 0.013 0.000 0.956 12 K CA -0.678 55.681 56.287 0.119 0.000 0.834 12 K CB 1.748 34.374 32.500 0.210 0.000 1.102 12 K HN 0.594 nan 8.250 nan 0.000 0.431 13 Q N 1.267 121.044 119.800 -0.039 0.000 3.605 13 Q HA 0.288 4.630 4.340 0.003 0.000 0.222 13 Q C -2.886 172.973 176.000 -0.235 0.000 0.915 13 Q CA -2.058 53.668 55.803 -0.130 0.000 0.731 13 Q CB 0.852 29.543 28.738 -0.078 0.000 1.423 13 Q HN 0.182 nan 8.270 nan 0.000 0.446 14 P HA -0.091 nan 4.420 nan 0.000 0.259 14 P C -1.744 175.384 177.300 -0.287 0.000 1.155 14 P CA -0.302 62.363 63.100 -0.725 0.000 0.759 14 P CB 0.351 31.447 31.700 -1.008 0.000 0.753 15 P HA 0.080 nan 4.420 nan 0.000 0.257 15 P C -0.034 177.306 177.300 0.067 0.000 1.281 15 P CA 0.479 63.552 63.100 -0.045 0.000 0.826 15 P CB 0.612 32.362 31.700 0.084 0.000 1.237 16 L N 0.332 121.535 121.223 -0.033 0.000 2.375 16 L HA 0.380 4.722 4.340 0.003 0.000 0.271 16 L C -0.095 176.845 176.870 0.117 0.000 1.107 16 L CA -0.780 54.028 54.840 -0.054 0.000 0.806 16 L CB 1.790 43.763 42.059 -0.143 0.000 1.146 16 L HN -0.280 nan 8.230 nan 0.000 0.447 17 V N 3.654 123.590 119.914 0.037 0.000 2.623 17 V HA 0.305 4.427 4.120 0.003 0.000 0.304 17 V C -0.603 175.472 176.094 -0.032 0.000 1.054 17 V CA -0.599 61.722 62.300 0.036 0.000 0.882 17 V CB 2.128 33.923 31.823 -0.046 0.000 1.002 17 V HN 0.402 nan 8.190 nan 0.000 0.424 18 L N 5.947 127.160 121.223 -0.017 0.000 2.257 18 L HA 0.660 5.002 4.340 0.003 0.000 0.290 18 L C -0.544 176.318 176.870 -0.014 0.000 1.044 18 L CA 0.016 54.844 54.840 -0.021 0.000 0.810 18 L CB 0.949 42.993 42.059 -0.025 0.000 1.193 18 L HN 0.723 nan 8.230 nan 0.000 0.425 19 I N 4.140 124.712 120.570 0.004 0.000 2.418 19 I HA 0.377 4.549 4.170 0.003 0.000 0.287 19 I C -0.605 175.540 176.117 0.046 0.000 1.008 19 I CA -0.403 60.900 61.300 0.006 0.000 1.104 19 I CB 1.286 39.271 38.000 -0.025 0.000 1.264 19 I HN 0.663 nan 8.210 nan 0.000 0.438 20 E N 6.706 126.914 120.200 0.013 0.000 2.130 20 E HA 0.401 4.753 4.350 0.003 0.000 0.284 20 E C -1.520 175.094 176.600 0.024 0.000 1.018 20 E CA -0.545 55.858 56.400 0.005 0.000 0.817 20 E CB 1.346 31.033 29.700 -0.022 0.000 1.078 20 E HN 0.503 nan 8.360 nan 0.000 0.396 21 V N 5.047 124.997 119.914 0.061 0.000 2.407 21 V HA 0.487 4.609 4.120 0.003 0.000 0.291 21 V C 0.859 176.973 176.094 0.033 0.000 1.018 21 V CA 0.208 62.547 62.300 0.065 0.000 0.842 21 V CB 0.593 32.500 31.823 0.141 0.000 0.996 21 V HN 1.061 nan 8.190 nan 0.000 0.426 22 G N 5.018 113.822 108.800 0.006 0.000 2.536 22 G HA2 -0.135 3.827 3.960 0.003 0.000 0.280 22 G HA3 -0.135 3.827 3.960 0.003 0.000 0.280 22 G C 0.819 175.704 174.900 -0.025 0.000 1.152 22 G CA 0.394 45.489 45.100 -0.009 0.000 0.970 22 G HN 1.585 nan 8.290 nan 0.000 0.549 23 G N -0.881 107.893 108.800 -0.043 0.000 3.377 23 G HA2 0.512 4.474 3.960 0.003 0.000 0.257 23 G HA3 0.512 4.474 3.960 0.003 0.000 0.257 23 G C 0.104 174.945 174.900 -0.098 0.000 1.038 23 G CA 0.988 46.054 45.100 -0.057 0.000 0.809 23 G HN 1.216 nan 8.290 nan 0.000 0.526 24 V N 1.916 121.750 119.914 -0.133 0.000 2.389 24 V HA 0.513 4.635 4.120 0.003 0.000 0.264 24 V C 0.962 176.862 176.094 -0.323 0.000 1.049 24 V CA -0.382 61.748 62.300 -0.283 0.000 0.932 24 V CB 0.948 32.529 31.823 -0.403 0.000 1.011 24 V HN 0.192 nan 8.190 nan 0.000 0.475 25 G N 4.710 113.344 108.800 -0.276 0.000 2.391 25 G HA2 0.400 4.362 3.960 0.003 0.000 0.305 25 G HA3 0.400 4.362 3.960 0.003 0.000 0.305 25 G C -0.837 173.916 174.900 -0.246 0.000 1.072 25 G CA -0.145 44.843 45.100 -0.187 0.000 1.016 25 G HN 0.541 nan 8.290 nan 0.000 0.418 26 Y N 1.074 121.332 120.300 -0.070 0.000 2.313 26 Y HA 0.249 4.801 4.550 0.004 0.000 0.332 26 Y C 0.932 176.779 175.900 -0.089 0.000 1.071 26 Y CA -0.489 57.563 58.100 -0.080 0.000 1.169 26 Y CB 1.523 39.924 38.460 -0.098 0.000 1.192 26 Y HN 0.505 nan 8.280 nan 0.000 0.487 27 E N 2.705 122.955 120.200 0.083 0.000 2.130 27 E HA 0.397 4.749 4.350 0.003 0.000 0.284 27 E C -1.190 175.370 176.600 -0.068 0.000 1.018 27 E CA -0.433 55.949 56.400 -0.031 0.000 0.817 27 E CB 1.050 30.709 29.700 -0.069 0.000 1.078 27 E HN 0.283 nan 8.360 nan 0.000 0.396 28 V N 4.540 124.374 119.914 -0.133 0.000 2.495 28 V HA 0.175 4.297 4.120 0.003 0.000 0.298 28 V C -0.270 175.690 176.094 -0.224 0.000 1.031 28 V CA -0.825 61.382 62.300 -0.155 0.000 0.871 28 V CB 1.411 33.141 31.823 -0.156 0.000 0.988 28 V HN 0.690 nan 8.190 nan 0.000 0.432 29 H N 5.895 124.815 119.070 -0.251 0.000 2.552 29 H HA 0.572 5.130 4.556 0.003 0.000 0.311 29 H C -0.568 174.671 175.328 -0.148 0.000 1.071 29 H CA -0.274 55.680 56.048 -0.157 0.000 1.307 29 H CB 1.280 30.914 29.762 -0.214 0.000 1.416 29 H HN 0.469 nan 8.280 nan 0.000 0.464 30 M N 3.419 123.045 119.600 0.043 0.000 2.591 30 M HA 0.324 4.806 4.480 0.003 0.000 0.306 30 M C -2.587 173.781 176.300 0.113 0.000 1.190 30 M CA -2.116 53.127 55.300 -0.095 0.000 0.889 30 M CB 2.420 34.838 32.600 -0.303 0.000 1.728 30 M HN 0.257 nan 8.290 nan 0.000 0.458 31 P HA 0.067 nan 4.420 nan 0.000 0.266 31 P C 0.594 177.999 177.300 0.175 0.000 1.195 31 P CA -0.086 63.099 63.100 0.142 0.000 0.768 31 P CB 0.369 32.164 31.700 0.159 0.000 0.838 32 M N 1.971 121.660 119.600 0.148 0.000 2.089 32 M HA -0.165 4.317 4.480 0.003 0.000 0.257 32 M C 2.034 178.310 176.300 -0.040 0.000 1.071 32 M CA 2.762 58.117 55.300 0.091 0.000 1.096 32 M CB -2.384 30.232 32.600 0.026 0.000 1.330 32 M HN 0.496 nan 8.290 nan 0.000 0.403 33 T N -1.720 112.824 114.554 -0.017 0.000 2.822 33 T HA -0.173 4.179 4.350 0.003 0.000 0.270 33 T C 2.007 176.630 174.700 -0.128 0.000 1.064 33 T CA 1.655 63.729 62.100 -0.042 0.000 1.131 33 T CB -1.094 67.861 68.868 0.145 0.000 0.858 33 T HN 0.413 nan 8.240 nan 0.000 0.483 34 C N 0.288 119.541 119.300 -0.079 0.000 2.432 34 C HA 0.208 4.670 4.460 0.003 0.000 0.282 34 C C 2.154 176.973 174.990 -0.284 0.000 1.388 34 C CA -0.146 58.787 59.018 -0.142 0.000 1.777 34 C CB -1.933 25.695 27.740 -0.187 0.000 1.882 34 C HN 0.582 nan 8.230 nan 0.000 0.520 35 F N -0.503 119.252 119.950 -0.326 0.000 2.641 35 F HA -0.046 4.483 4.527 0.003 0.000 0.298 35 F C 1.737 177.413 175.800 -0.206 0.000 1.146 35 F CA 1.021 58.850 58.000 -0.286 0.000 1.464 35 F CB -0.489 38.321 39.000 -0.316 0.000 1.101 35 F HN 0.334 nan 8.300 nan 0.000 0.585 36 Y N -0.877 119.509 120.300 0.144 0.000 2.523 36 Y HA 0.055 4.607 4.550 0.003 0.000 0.279 36 Y C 1.579 177.510 175.900 0.052 0.000 1.139 36 Y CA 0.042 58.198 58.100 0.094 0.000 1.296 36 Y CB -0.580 37.929 38.460 0.082 0.000 1.045 36 Y HN 0.033 nan 8.280 nan 0.000 0.538 37 E N -0.294 119.978 120.200 0.119 0.000 2.489 37 E HA 0.194 4.546 4.350 0.003 0.000 0.204 37 E C -0.174 176.432 176.600 0.011 0.000 1.006 37 E CA 0.037 56.475 56.400 0.064 0.000 0.936 37 E CB 0.266 29.993 29.700 0.044 0.000 1.002 37 E HN 0.232 nan 8.360 nan 0.000 0.488 38 L N 2.799 124.007 121.223 -0.026 0.000 2.360 38 L HA 0.248 4.590 4.340 0.003 0.000 0.276 38 L C -1.947 174.919 176.870 -0.006 0.000 1.121 38 L CA -1.987 52.819 54.840 -0.056 0.000 0.845 38 L CB 0.179 42.153 42.059 -0.140 0.000 1.143 38 L HN -0.095 nan 8.230 nan 0.000 0.452 39 P HA -0.061 nan 4.420 nan 0.000 0.269 39 P C -0.467 176.839 177.300 0.009 0.000 1.205 39 P CA -0.249 62.851 63.100 0.001 0.000 0.780 39 P CB 0.294 31.988 31.700 -0.010 0.000 0.858 40 E N 1.202 121.412 120.200 0.017 0.000 2.409 40 E HA 0.219 4.571 4.350 0.003 0.000 0.257 40 E C -0.396 176.212 176.600 0.013 0.000 1.150 40 E CA -0.731 55.682 56.400 0.022 0.000 0.942 40 E CB 0.373 30.086 29.700 0.022 0.000 0.979 40 E HN 0.428 nan 8.360 nan 0.000 0.447 41 A N 1.070 123.900 122.820 0.017 0.000 2.548 41 A HA 0.389 4.711 4.320 0.003 0.000 0.247 41 A C 1.182 178.768 177.584 0.003 0.000 1.067 41 A CA 0.694 52.737 52.037 0.010 0.000 0.757 41 A CB -0.776 18.231 19.000 0.012 0.000 0.996 41 A HN 1.153 nan 8.150 nan 0.000 0.504 42 G N 1.190 109.988 108.800 -0.002 0.000 2.231 42 G HA2 -0.138 3.824 3.960 0.003 0.000 0.206 42 G HA3 -0.138 3.824 3.960 0.003 0.000 0.206 42 G C 0.139 175.035 174.900 -0.007 0.000 0.996 42 G CA 0.176 45.273 45.100 -0.005 0.000 0.645 42 G HN 0.822 nan 8.290 nan 0.000 0.498 43 Q N 0.472 120.268 119.800 -0.008 0.000 2.241 43 Q HA 0.538 4.880 4.340 0.003 0.000 0.262 43 Q C -0.250 175.739 176.000 -0.018 0.000 1.014 43 Q CA -0.657 55.139 55.803 -0.010 0.000 0.885 43 Q CB 1.474 30.208 28.738 -0.006 0.000 1.311 43 Q HN 0.505 nan 8.270 nan 0.000 0.461 44 E N 0.058 120.246 120.200 -0.020 0.000 2.354 44 E HA 0.471 4.823 4.350 0.003 0.000 0.269 44 E C -1.332 175.245 176.600 -0.037 0.000 1.036 44 E CA -0.223 56.159 56.400 -0.029 0.000 0.876 44 E CB 0.835 30.519 29.700 -0.028 0.000 1.009 44 E HN 0.578 nan 8.360 nan 0.000 0.416 45 A N 4.658 127.446 122.820 -0.053 0.000 2.449 45 A HA 0.557 4.879 4.320 0.003 0.000 0.302 45 A C -1.035 176.491 177.584 -0.096 0.000 1.048 45 A CA -0.698 51.298 52.037 -0.068 0.000 0.708 45 A CB 0.983 19.935 19.000 -0.079 0.000 1.274 45 A HN 0.616 nan 8.150 nan 0.000 0.410 46 I N 2.496 123.002 120.570 -0.107 0.000 2.355 46 I HA 0.467 4.639 4.170 0.003 0.000 0.288 46 I C -0.430 175.562 176.117 -0.208 0.000 0.999 46 I CA -0.890 60.303 61.300 -0.179 0.000 1.163 46 I CB 1.709 39.603 38.000 -0.176 0.000 1.316 46 I HN 0.502 nan 8.210 nan 0.000 0.454 47 V N 2.784 122.536 119.914 -0.269 0.000 2.604 47 V HA 0.556 4.678 4.120 0.003 0.000 0.305 47 V C -0.643 175.272 176.094 -0.298 0.000 1.043 47 V CA -0.779 61.398 62.300 -0.205 0.000 0.888 47 V CB 1.516 33.234 31.823 -0.176 0.000 0.995 47 V HN 0.389 nan 8.190 nan 0.000 0.429 48 F N 3.206 123.162 119.950 0.010 0.000 2.438 48 F HA 0.620 5.149 4.527 0.004 0.000 0.356 48 F C 1.216 177.083 175.800 0.113 0.000 1.099 48 F CA 0.159 58.203 58.000 0.074 0.000 1.185 48 F CB 1.665 40.737 39.000 0.120 0.000 1.115 48 F HN 0.840 nan 8.300 nan 0.000 0.526 49 T N -0.341 114.337 114.554 0.206 0.000 2.932 49 T HA 0.476 4.828 4.350 0.003 0.000 0.289 49 T C -1.346 173.552 174.700 0.330 0.000 1.039 49 T CA -0.780 61.421 62.100 0.168 0.000 1.024 49 T CB 1.694 70.549 68.868 -0.022 0.000 1.090 49 T HN 0.614 nan 8.240 nan 0.000 0.496 50 H N 0.878 120.111 119.070 0.271 0.000 2.727 50 H HA 0.525 5.083 4.556 0.004 0.000 0.330 50 H C -1.829 173.735 175.328 0.395 0.000 0.986 50 H CA -1.248 55.010 56.048 0.350 0.000 1.251 50 H CB 0.704 30.742 29.762 0.460 0.000 1.493 50 H HN 0.566 nan 8.280 nan 0.000 0.515 51 F N 7.071 126.877 119.950 -0.241 0.000 2.421 51 F HA 0.316 4.844 4.527 0.003 0.000 0.358 51 F C -0.748 174.928 175.800 -0.207 0.000 1.115 51 F CA -0.877 57.028 58.000 -0.159 0.000 1.160 51 F CB 0.344 39.278 39.000 -0.109 0.000 1.123 51 F HN 0.383 nan 8.300 nan 0.000 0.508 52 V N 7.586 127.472 119.914 -0.048 0.000 2.370 52 V HA 0.709 4.831 4.120 0.003 0.000 0.283 52 V C -1.344 174.570 176.094 -0.300 0.000 1.023 52 V CA -0.428 61.811 62.300 -0.102 0.000 0.857 52 V CB 1.283 33.213 31.823 0.178 0.000 0.985 52 V HN 0.433 nan 8.190 nan 0.000 0.443 53 V N 8.216 127.905 119.914 -0.375 0.000 2.417 53 V HA 0.721 4.843 4.120 0.003 0.000 0.291 53 V C 0.276 176.276 176.094 -0.157 0.000 1.024 53 V CA -0.612 61.472 62.300 -0.359 0.000 0.861 53 V CB 1.466 33.026 31.823 -0.439 0.000 0.985 53 V HN 1.131 nan 8.190 nan 0.000 0.436 54 R N 2.510 122.949 120.500 -0.102 0.000 2.869 54 R HA 0.567 4.909 4.340 0.003 0.000 0.263 54 R C 0.457 176.734 176.300 -0.038 0.000 1.066 54 R CA -0.777 55.293 56.100 -0.050 0.000 0.960 54 R CB 1.826 32.114 30.300 -0.021 0.000 1.221 54 R HN 0.487 nan 8.270 nan 0.000 0.474 55 E N 0.305 120.492 120.200 -0.022 0.000 2.085 55 E HA -0.203 4.149 4.350 0.003 0.000 0.194 55 E C 0.546 177.143 176.600 -0.005 0.000 0.994 55 E CA 2.131 58.523 56.400 -0.012 0.000 0.801 55 E CB 0.145 29.841 29.700 -0.007 0.000 0.743 55 E HN 0.653 nan 8.360 nan 0.000 0.453 56 D N -1.565 118.835 120.400 -0.000 0.000 2.398 56 D HA 0.154 4.796 4.640 0.003 0.000 0.210 56 D C -0.021 176.287 176.300 0.013 0.000 1.094 56 D CA 0.015 54.020 54.000 0.008 0.000 0.839 56 D CB 0.765 41.571 40.800 0.011 0.000 0.963 56 D HN 0.025 nan 8.370 nan 0.000 0.506 57 A N 0.144 122.968 122.820 0.007 0.000 2.594 57 A HA 0.562 4.884 4.320 0.003 0.000 0.295 57 A C -1.447 176.138 177.584 0.002 0.000 1.071 57 A CA -0.750 51.297 52.037 0.017 0.000 0.685 57 A CB 1.918 20.933 19.000 0.025 0.000 1.285 57 A HN 0.023 nan 8.150 nan 0.000 0.405 58 Q N 0.996 120.822 119.800 0.043 0.000 2.337 58 Q HA 0.596 4.938 4.340 0.003 0.000 0.264 58 Q C -1.644 174.452 176.000 0.161 0.000 1.007 58 Q CA -0.154 55.697 55.803 0.080 0.000 0.727 58 Q CB 1.902 30.761 28.738 0.201 0.000 1.256 58 Q HN 0.666 nan 8.270 nan 0.000 0.467 59 L N 1.919 123.218 121.223 0.127 0.000 2.323 59 L HA 0.622 4.964 4.340 0.003 0.000 0.265 59 L C -1.208 175.746 176.870 0.141 0.000 1.012 59 L CA -1.051 53.830 54.840 0.069 0.000 0.820 59 L CB 1.629 43.618 42.059 -0.115 0.000 1.334 59 L HN 0.320 nan 8.230 nan 0.000 0.427 60 L N 1.695 122.893 121.223 -0.042 0.000 2.381 60 L HA 0.493 4.835 4.340 0.003 0.000 0.274 60 L C -1.321 175.379 176.870 -0.284 0.000 0.988 60 L CA -0.348 54.473 54.840 -0.032 0.000 0.824 60 L CB 1.395 43.437 42.059 -0.030 0.000 1.263 60 L HN 0.261 nan 8.230 nan 0.000 0.410 61 Y N 1.996 122.299 120.300 0.005 0.000 2.335 61 Y HA 0.713 5.265 4.550 0.004 0.000 0.338 61 Y C 0.809 176.404 175.900 -0.508 0.000 0.977 61 Y CA -0.644 57.300 58.100 -0.259 0.000 1.114 61 Y CB 2.158 40.416 38.460 -0.337 0.000 1.182 61 Y HN 0.630 nan 8.280 nan 0.000 0.463 62 G N 3.064 111.461 108.800 -0.672 0.000 2.495 62 G HA2 0.685 4.647 3.960 0.003 0.000 0.318 62 G HA3 0.685 4.647 3.960 0.003 0.000 0.318 62 G C -1.651 172.595 174.900 -1.091 0.000 1.257 62 G CA -0.513 44.177 45.100 -0.684 0.000 0.962 62 G HN 0.373 nan 8.290 nan 0.000 0.483 63 F N -0.535 119.408 119.950 -0.013 0.000 2.593 63 F HA 0.412 4.941 4.527 0.004 0.000 0.320 63 F C 1.100 176.937 175.800 0.062 0.000 1.060 63 F CA -1.046 56.954 58.000 -0.001 0.000 0.940 63 F CB 2.263 41.265 39.000 0.003 0.000 1.268 63 F HN 0.464 nan 8.300 nan 0.000 0.475 64 N N -0.071 118.748 118.700 0.200 0.000 2.300 64 N HA -0.054 4.688 4.740 0.003 0.000 0.179 64 N C -0.574 175.085 175.510 0.247 0.000 1.016 64 N CA 0.644 53.788 53.050 0.156 0.000 0.876 64 N CB 0.014 38.545 38.487 0.074 0.000 0.979 64 N HN 0.670 nan 8.380 nan 0.000 0.432 65 N N -1.122 117.682 118.700 0.173 0.000 2.405 65 N HA 0.251 4.993 4.740 0.003 0.000 0.285 65 N C -0.349 175.048 175.510 -0.188 0.000 1.262 65 N CA -0.845 52.195 53.050 -0.017 0.000 0.773 65 N CB 1.401 39.868 38.487 -0.033 0.000 1.490 65 N HN -0.312 nan 8.380 nan 0.000 0.486 66 K N -0.249 119.846 120.400 -0.508 0.000 2.148 66 K HA -0.133 4.189 4.320 0.003 0.000 0.204 66 K C 1.150 177.594 176.600 -0.259 0.000 1.050 66 K CA 1.404 57.413 56.287 -0.462 0.000 0.942 66 K CB -0.117 32.052 32.500 -0.553 0.000 0.724 66 K HN 0.542 nan 8.250 nan 0.000 0.446 67 Q N 0.971 120.651 119.800 -0.200 0.000 2.077 67 Q HA -0.199 4.143 4.340 0.003 0.000 0.206 67 Q C 1.718 177.604 176.000 -0.190 0.000 0.989 67 Q CA 1.949 57.654 55.803 -0.163 0.000 0.853 67 Q CB -0.080 28.595 28.738 -0.106 0.000 0.907 67 Q HN 0.384 nan 8.270 nan 0.000 0.418 68 E N -0.110 119.982 120.200 -0.179 0.000 2.150 68 E HA -0.181 4.171 4.350 0.003 0.000 0.193 68 E C 1.951 178.163 176.600 -0.645 0.000 0.985 68 E CA 0.788 57.032 56.400 -0.260 0.000 0.814 68 E CB -0.140 29.508 29.700 -0.088 0.000 0.752 68 E HN 0.224 nan 8.360 nan 0.000 0.466 69 R N 0.791 120.916 120.500 -0.625 0.000 2.073 69 R HA -0.093 4.249 4.340 0.003 0.000 0.229 69 R C 2.012 178.071 176.300 -0.400 0.000 1.120 69 R CA 1.652 57.288 56.100 -0.773 0.000 0.967 69 R CB -0.159 30.031 30.300 -0.183 0.000 0.862 69 R HN 0.064 nan 8.270 nan 0.000 0.436 70 T N 1.918 116.307 114.554 -0.274 0.000 2.684 70 T HA -0.172 4.180 4.350 0.003 0.000 0.267 70 T C 1.680 176.265 174.700 -0.192 0.000 1.036 70 T CA 1.363 63.342 62.100 -0.202 0.000 1.148 70 T CB -0.266 68.480 68.868 -0.204 0.000 0.863 70 T HN 0.118 nan 8.240 nan 0.000 0.436 71 L N 0.653 121.749 121.223 -0.211 0.000 1.970 71 L HA -0.008 4.334 4.340 0.003 0.000 0.212 71 L C 2.083 178.847 176.870 -0.176 0.000 1.071 71 L CA 1.712 56.460 54.840 -0.153 0.000 0.751 71 L CB -0.966 41.000 42.059 -0.154 0.000 0.889 71 L HN 0.282 nan 8.230 nan 0.000 0.432 72 F N 0.351 120.048 119.950 -0.422 0.000 2.087 72 F HA -0.343 4.186 4.527 0.003 0.000 0.299 72 F C 2.377 177.984 175.800 -0.322 0.000 1.100 72 F CA 2.246 60.015 58.000 -0.385 0.000 1.226 72 F CB -0.204 38.468 39.000 -0.547 0.000 0.983 72 F HN 0.058 nan 8.300 nan 0.000 0.479 73 K N -0.196 120.036 120.400 -0.278 0.000 2.057 73 K HA -0.174 4.148 4.320 0.003 0.000 0.207 73 K C 2.015 178.453 176.600 -0.269 0.000 1.049 73 K CA 1.582 57.659 56.287 -0.350 0.000 0.931 73 K CB -0.199 32.156 32.500 -0.240 0.000 0.714 73 K HN 0.248 nan 8.250 nan 0.000 0.440 74 E N 0.747 120.840 120.200 -0.179 0.000 2.072 74 E HA -0.152 4.200 4.350 0.003 0.000 0.191 74 E C 2.023 178.552 176.600 -0.118 0.000 0.985 74 E CA 0.683 57.026 56.400 -0.094 0.000 0.801 74 E CB -0.265 29.440 29.700 0.009 0.000 0.750 74 E HN 0.098 nan 8.360 nan 0.000 0.452 75 L N 1.415 122.532 121.223 -0.177 0.000 2.013 75 L HA -0.177 4.165 4.340 0.003 0.000 0.212 75 L C 2.376 179.096 176.870 -0.250 0.000 1.073 75 L CA 1.600 56.319 54.840 -0.202 0.000 0.753 75 L CB -0.938 40.933 42.059 -0.314 0.000 0.890 75 L HN 0.221 nan 8.230 nan 0.000 0.432 76 I N -4.454 115.880 120.570 -0.393 0.000 3.444 76 I HA -0.107 4.065 4.170 0.003 0.000 0.287 76 I C 1.833 177.829 176.117 -0.201 0.000 1.302 76 I CA 0.733 61.824 61.300 -0.347 0.000 1.368 76 I CB -0.521 37.172 38.000 -0.512 0.000 1.048 76 I HN 0.077 nan 8.210 nan 0.000 0.487 77 K N 1.235 121.541 120.400 -0.157 0.000 2.459 77 K HA 0.055 4.377 4.320 0.003 0.000 0.193 77 K C 1.006 177.562 176.600 -0.072 0.000 1.030 77 K CA 0.653 56.884 56.287 -0.093 0.000 1.026 77 K CB 0.092 32.550 32.500 -0.070 0.000 0.809 77 K HN 0.564 nan 8.250 nan 0.000 0.504 78 T N -0.184 114.322 114.554 -0.080 0.000 2.909 78 T HA 0.203 4.555 4.350 0.003 0.000 0.286 78 T C -0.261 174.405 174.700 -0.057 0.000 1.002 78 T CA -1.035 61.030 62.100 -0.059 0.000 1.074 78 T CB 0.820 69.659 68.868 -0.049 0.000 0.984 78 T HN -0.018 nan 8.240 nan 0.000 0.495 79 N N 1.787 120.461 118.700 -0.043 0.000 2.470 79 N HA 0.496 5.238 4.740 0.003 0.000 0.268 79 N C 1.341 176.831 175.510 -0.034 0.000 1.136 79 N CA 0.502 53.529 53.050 -0.037 0.000 0.961 79 N CB 0.763 39.233 38.487 -0.028 0.000 1.067 79 N HN 1.091 nan 8.380 nan 0.000 0.468 80 G N 0.135 108.914 108.800 -0.034 0.000 2.254 80 G HA2 -0.256 3.706 3.960 0.003 0.000 0.225 80 G HA3 -0.256 3.706 3.960 0.003 0.000 0.225 80 G C -0.272 174.606 174.900 -0.037 0.000 1.003 80 G CA -0.117 44.966 45.100 -0.029 0.000 0.622 80 G HN 0.487 nan 8.290 nan 0.000 0.507 81 V N 2.386 122.267 119.914 -0.055 0.000 2.304 81 V HA 0.700 4.822 4.120 0.003 0.000 0.269 81 V C 1.044 177.068 176.094 -0.117 0.000 1.036 81 V CA 0.072 62.325 62.300 -0.079 0.000 0.840 81 V CB 0.635 32.404 31.823 -0.091 0.000 1.036 81 V HN 0.747 nan 8.190 nan 0.000 0.466 82 G N 4.818 113.557 108.800 -0.101 0.000 2.613 82 G HA2 0.533 4.495 3.960 0.003 0.000 0.303 82 G HA3 0.533 4.495 3.960 0.003 0.000 0.303 82 G C -1.797 173.000 174.900 -0.172 0.000 1.312 82 G CA -1.364 43.663 45.100 -0.122 0.000 1.036 82 G HN 0.486 nan 8.290 nan 0.000 0.513 83 P HA -0.193 nan 4.420 nan 0.000 0.217 83 P C 1.857 179.126 177.300 -0.053 0.000 1.162 83 P CA 1.595 64.560 63.100 -0.226 0.000 0.901 83 P CB 0.170 31.689 31.700 -0.301 0.000 0.793 84 K N -0.896 119.513 120.400 0.014 0.000 2.074 84 K HA -0.186 4.136 4.320 0.003 0.000 0.209 84 K C 1.952 178.586 176.600 0.057 0.000 1.048 84 K CA 1.336 57.668 56.287 0.075 0.000 0.926 84 K CB -0.711 31.830 32.500 0.069 0.000 0.713 84 K HN 0.020 nan 8.250 nan 0.000 0.444 85 L N 0.535 121.763 121.223 0.009 0.000 2.109 85 L HA -0.020 4.322 4.340 0.003 0.000 0.207 85 L C 2.193 179.059 176.870 -0.007 0.000 1.086 85 L CA 1.653 56.493 54.840 0.001 0.000 0.760 85 L CB -0.587 41.459 42.059 -0.022 0.000 0.910 85 L HN 0.145 nan 8.230 nan 0.000 0.437 86 A N -1.000 121.793 122.820 -0.046 0.000 1.972 86 A HA -0.149 4.173 4.320 0.003 0.000 0.219 86 A C 2.273 179.939 177.584 0.136 0.000 1.169 86 A CA 1.509 53.515 52.037 -0.052 0.000 0.635 86 A CB -0.655 18.162 19.000 -0.305 0.000 0.810 86 A HN 0.422 nan 8.150 nan 0.000 0.446 87 L N -0.966 120.384 121.223 0.210 0.000 2.027 87 L HA -0.197 4.145 4.340 0.003 0.000 0.206 87 L C 3.143 180.098 176.870 0.141 0.000 1.074 87 L CA 1.281 56.257 54.840 0.226 0.000 0.745 87 L CB -0.630 41.569 42.059 0.233 0.000 0.898 87 L HN 0.470 nan 8.230 nan 0.000 0.433 88 A N 0.307 123.188 122.820 0.101 0.000 1.902 88 A HA -0.206 4.116 4.320 0.003 0.000 0.217 88 A C 2.131 179.753 177.584 0.062 0.000 1.181 88 A CA 1.489 53.573 52.037 0.078 0.000 0.623 88 A CB -0.661 18.377 19.000 0.063 0.000 0.818 88 A HN 0.363 nan 8.150 nan 0.000 0.443 89 I N -0.237 120.353 120.570 0.033 0.000 2.151 89 I HA -0.293 3.879 4.170 0.003 0.000 0.243 89 I C 2.139 178.257 176.117 0.001 0.000 1.080 89 I CA 1.408 62.708 61.300 -0.000 0.000 1.339 89 I CB -0.329 37.608 38.000 -0.105 0.000 1.039 89 I HN 0.271 nan 8.210 nan 0.000 0.409 90 L N -0.487 120.742 121.223 0.010 0.000 2.478 90 L HA -0.054 4.288 4.340 0.003 0.000 0.223 90 L C 2.297 179.224 176.870 0.094 0.000 1.140 90 L CA 0.496 55.362 54.840 0.043 0.000 0.842 90 L CB -0.370 41.744 42.059 0.091 0.000 0.953 90 L HN 0.161 nan 8.230 nan 0.000 0.452 91 S N -0.120 115.639 115.700 0.099 0.000 2.439 91 S HA 0.023 4.495 4.470 0.003 0.000 0.224 91 S C 1.964 176.627 174.600 0.105 0.000 1.029 91 S CA 0.851 59.114 58.200 0.105 0.000 0.946 91 S CB 0.164 63.422 63.200 0.097 0.000 0.797 91 S HN 0.547 nan 8.310 nan 0.000 0.504 92 G N 1.493 110.349 108.800 0.093 0.000 2.551 92 G HA2 0.237 4.199 3.960 0.003 0.000 0.216 92 G HA3 0.237 4.199 3.960 0.003 0.000 0.216 92 G C 0.370 175.332 174.900 0.104 0.000 1.137 92 G CA 0.222 45.378 45.100 0.093 0.000 0.798 92 G HN 0.534 nan 8.290 nan 0.000 0.536 93 M N -1.007 118.661 119.600 0.113 0.000 2.603 93 M HA 0.547 5.029 4.480 0.003 0.000 0.275 93 M C -0.210 176.166 176.300 0.128 0.000 1.226 93 M CA -0.911 54.465 55.300 0.126 0.000 0.870 93 M CB 1.709 34.399 32.600 0.150 0.000 1.716 93 M HN -0.008 nan 8.290 nan 0.000 0.482 94 S N 1.456 117.233 115.700 0.129 0.000 2.617 94 S HA 0.529 5.001 4.470 0.003 0.000 0.255 94 S C 1.078 175.758 174.600 0.134 0.000 1.318 94 S CA 0.119 58.392 58.200 0.121 0.000 0.978 94 S CB 0.822 64.088 63.200 0.109 0.000 0.961 94 S HN 1.032 nan 8.310 nan 0.000 0.582 95 A N -0.064 122.822 122.820 0.110 0.000 1.929 95 A HA 0.011 4.333 4.320 0.003 0.000 0.216 95 A C 2.257 179.935 177.584 0.156 0.000 1.176 95 A CA 1.437 53.541 52.037 0.113 0.000 0.628 95 A CB -1.102 17.928 19.000 0.051 0.000 0.816 95 A HN 0.765 nan 8.150 nan 0.000 0.444 96 Q N -0.161 119.711 119.800 0.120 0.000 2.123 96 Q HA -0.108 4.234 4.340 0.003 0.000 0.199 96 Q C 2.135 178.209 176.000 0.124 0.000 0.966 96 Q CA 1.802 57.670 55.803 0.109 0.000 0.845 96 Q CB -0.365 28.424 28.738 0.084 0.000 0.907 96 Q HN 0.769 nan 8.270 nan 0.000 0.439 97 Q N -1.133 118.748 119.800 0.136 0.000 2.030 97 Q HA -0.175 4.167 4.340 0.003 0.000 0.204 97 Q C 1.800 177.893 176.000 0.155 0.000 0.986 97 Q CA 1.657 57.537 55.803 0.128 0.000 0.843 97 Q CB -0.340 28.477 28.738 0.132 0.000 0.904 97 Q HN 0.400 nan 8.270 nan 0.000 0.420 98 F N 0.609 120.603 119.950 0.073 0.000 2.120 98 F HA -0.254 4.276 4.527 0.005 0.000 0.300 98 F C 1.931 177.814 175.800 0.137 0.000 1.095 98 F CA 1.260 59.314 58.000 0.091 0.000 1.249 98 F CB -0.217 38.843 39.000 0.099 0.000 0.995 98 F HN -0.161 nan 8.300 nan 0.000 0.480 99 V N 0.722 120.747 119.914 0.184 0.000 2.358 99 V HA -0.304 3.818 4.120 0.003 0.000 0.246 99 V C 2.216 178.344 176.094 0.055 0.000 1.047 99 V CA 2.054 64.475 62.300 0.203 0.000 1.035 99 V CB -0.880 31.042 31.823 0.166 0.000 0.658 99 V HN 0.351 nan 8.190 nan 0.000 0.452 100 N N 0.819 119.539 118.700 0.034 0.000 2.120 100 N HA -0.127 4.615 4.740 0.003 0.000 0.188 100 N C 1.915 177.396 175.510 -0.049 0.000 1.024 100 N CA 1.770 54.821 53.050 0.001 0.000 0.852 100 N CB -0.564 37.937 38.487 0.023 0.000 1.003 100 N HN 0.490 nan 8.380 nan 0.000 0.424 101 A N 0.733 123.508 122.820 -0.076 0.000 1.902 101 A HA -0.067 4.255 4.320 0.003 0.000 0.217 101 A C 2.547 180.011 177.584 -0.200 0.000 1.181 101 A CA 1.273 53.242 52.037 -0.114 0.000 0.623 101 A CB -0.752 18.192 19.000 -0.094 0.000 0.818 101 A HN 0.111 nan 8.150 nan 0.000 0.443 102 V N 0.136 119.849 119.914 -0.334 0.000 2.358 102 V HA -0.183 3.939 4.120 0.003 0.000 0.246 102 V C 2.544 178.468 176.094 -0.283 0.000 1.047 102 V CA 2.014 64.064 62.300 -0.416 0.000 1.035 102 V CB -0.678 30.718 31.823 -0.712 0.000 0.658 102 V HN 0.486 nan 8.190 nan 0.000 0.452 103 E N 0.882 120.967 120.200 -0.192 0.000 2.160 103 E HA -0.199 4.153 4.350 0.003 0.000 0.195 103 E C 2.040 178.574 176.600 -0.111 0.000 0.991 103 E CA 1.204 57.525 56.400 -0.131 0.000 0.810 103 E CB -0.222 29.438 29.700 -0.068 0.000 0.742 103 E HN 0.748 nan 8.360 nan 0.000 0.466 104 R N 0.140 120.580 120.500 -0.100 0.000 2.552 104 R HA 0.275 4.617 4.340 0.003 0.000 0.314 104 R C -0.254 175.996 176.300 -0.083 0.000 1.041 104 R CA -0.116 55.937 56.100 -0.077 0.000 1.076 104 R CB -0.104 30.163 30.300 -0.055 0.000 1.290 104 R HN -0.208 nan 8.270 nan 0.000 0.563 105 E N 1.481 121.615 120.200 -0.111 0.000 2.360 105 E HA -0.170 4.182 4.350 0.003 0.000 0.238 105 E C -0.866 175.683 176.600 -0.086 0.000 1.186 105 E CA 0.719 57.056 56.400 -0.106 0.000 0.719 105 E CB -0.768 28.881 29.700 -0.085 0.000 1.236 105 E HN 0.412 nan 8.360 nan 0.000 0.386 106 E N 0.565 120.711 120.200 -0.090 0.000 1.861 106 E HA 0.062 4.414 4.350 0.003 0.000 0.263 106 E C 0.863 177.428 176.600 -0.058 0.000 1.137 106 E CA 0.005 56.367 56.400 -0.063 0.000 0.944 106 E CB 1.270 30.938 29.700 -0.053 0.000 1.092 106 E HN 0.227 nan 8.360 nan 0.000 0.420 107 V N 3.665 123.551 119.914 -0.047 0.000 2.548 107 V HA -0.105 4.017 4.120 0.003 0.000 0.249 107 V C 1.826 177.912 176.094 -0.014 0.000 1.055 107 V CA 2.344 64.624 62.300 -0.034 0.000 1.065 107 V CB -0.125 31.679 31.823 -0.032 0.000 0.681 107 V HN 0.717 nan 8.190 nan 0.000 0.462 108 G N -0.296 108.498 108.800 -0.012 0.000 2.469 108 G HA2 -0.289 3.673 3.960 0.003 0.000 0.220 108 G HA3 -0.289 3.673 3.960 0.003 0.000 0.220 108 G C 1.774 176.680 174.900 0.011 0.000 1.136 108 G CA 1.158 46.258 45.100 -0.000 0.000 0.759 108 G HN 0.771 nan 8.290 nan 0.000 0.562 109 A N 0.722 123.549 122.820 0.011 0.000 1.883 109 A HA 0.020 4.342 4.320 0.003 0.000 0.217 109 A C 2.417 180.031 177.584 0.049 0.000 1.186 109 A CA 1.525 53.580 52.037 0.030 0.000 0.624 109 A CB -0.413 18.603 19.000 0.026 0.000 0.822 109 A HN 0.379 nan 8.150 nan 0.000 0.444 110 L N -0.517 120.734 121.223 0.047 0.000 2.240 110 L HA -0.057 4.285 4.340 0.003 0.000 0.211 110 L C 2.155 179.055 176.870 0.049 0.000 1.106 110 L CA 0.479 55.360 54.840 0.068 0.000 0.793 110 L CB -0.475 41.627 42.059 0.072 0.000 0.927 110 L HN 0.206 nan 8.230 nan 0.000 0.446 111 V N 0.364 120.297 119.914 0.031 0.000 2.970 111 V HA -0.173 3.949 4.120 0.003 0.000 0.260 111 V C 2.321 178.432 176.094 0.028 0.000 1.100 111 V CA 1.270 63.585 62.300 0.025 0.000 1.122 111 V CB -0.624 31.208 31.823 0.014 0.000 0.721 111 V HN 0.498 nan 8.190 nan 0.000 0.483 112 K N 0.654 121.074 120.400 0.033 0.000 2.062 112 K HA 0.016 4.338 4.320 0.003 0.000 0.205 112 K C 0.798 177.422 176.600 0.039 0.000 1.051 112 K CA 0.662 56.969 56.287 0.034 0.000 0.941 112 K CB -0.334 32.188 32.500 0.037 0.000 0.719 112 K HN 0.349 nan 8.250 nan 0.000 0.440 113 L N 2.953 124.205 121.223 0.048 0.000 2.483 113 L HA 0.063 4.405 4.340 0.003 0.000 0.277 113 L C -1.967 174.928 176.870 0.041 0.000 1.248 113 L CA -1.946 52.924 54.840 0.050 0.000 0.825 113 L CB -0.735 41.361 42.059 0.062 0.000 1.096 113 L HN -0.004 nan 8.230 nan 0.000 0.512 114 P HA -0.025 nan 4.420 nan 0.000 0.264 114 P C 0.543 177.862 177.300 0.031 0.000 1.193 114 P CA 0.267 63.388 63.100 0.035 0.000 0.763 114 P CB 0.413 32.136 31.700 0.038 0.000 0.810 115 G N 3.186 112.001 108.800 0.026 0.000 2.410 115 G HA2 -0.286 3.676 3.960 0.003 0.000 0.286 115 G HA3 -0.286 3.676 3.960 0.003 0.000 0.286 115 G C 0.656 175.567 174.900 0.019 0.000 0.884 115 G CA 0.503 45.615 45.100 0.021 0.000 1.130 115 G HN 0.587 nan 8.290 nan 0.000 0.492 116 I N 0.238 120.821 120.570 0.021 0.000 2.244 116 I HA 0.534 4.706 4.170 0.003 0.000 0.231 116 I C 1.449 177.574 176.117 0.013 0.000 1.065 116 I CA 2.263 63.575 61.300 0.021 0.000 1.358 116 I CB -0.109 37.909 38.000 0.031 0.000 1.130 116 I HN 1.389 nan 8.210 nan 0.000 0.411 117 G N 0.322 109.130 108.800 0.012 0.000 2.957 117 G HA2 -0.051 3.911 3.960 0.003 0.000 0.636 117 G HA3 -0.051 3.911 3.960 0.003 0.000 0.636 117 G C -0.015 174.888 174.900 0.004 0.000 1.401 117 G CA -0.127 44.976 45.100 0.006 0.000 0.941 117 G HN 0.321 nan 8.290 nan 0.000 0.610 118 K N 0.875 121.276 120.400 0.002 0.000 2.032 118 K HA -0.080 4.242 4.320 0.003 0.000 0.209 118 K C 2.523 179.120 176.600 -0.007 0.000 1.048 118 K CA 1.981 58.267 56.287 -0.002 0.000 0.927 118 K CB -0.046 32.452 32.500 -0.002 0.000 0.712 118 K HN 0.513 nan 8.250 nan 0.000 0.441 119 K N 0.131 120.526 120.400 -0.008 0.000 2.228 119 K HA -0.042 4.280 4.320 0.003 0.000 0.202 119 K C 2.258 178.850 176.600 -0.013 0.000 1.051 119 K CA 1.639 57.919 56.287 -0.012 0.000 0.960 119 K CB -0.435 32.058 32.500 -0.011 0.000 0.743 119 K HN 0.402 nan 8.250 nan 0.000 0.458 120 T N -0.045 114.504 114.554 -0.009 0.000 2.857 120 T HA 0.009 4.361 4.350 0.003 0.000 0.266 120 T C 2.249 176.945 174.700 -0.006 0.000 1.048 120 T CA 1.062 63.156 62.100 -0.009 0.000 1.139 120 T CB -0.105 68.760 68.868 -0.005 0.000 0.874 120 T HN 0.154 nan 8.240 nan 0.000 0.455 121 A N 2.162 124.981 122.820 -0.002 0.000 1.865 121 A HA -0.119 4.202 4.320 0.003 0.000 0.217 121 A C 2.431 180.001 177.584 -0.023 0.000 1.191 121 A CA 1.764 53.801 52.037 -0.000 0.000 0.623 121 A CB -0.713 18.289 19.000 0.002 0.000 0.826 121 A HN 0.617 nan 8.150 nan 0.000 0.444 122 E N -0.081 120.102 120.200 -0.028 0.000 2.085 122 E HA -0.210 4.142 4.350 0.003 0.000 0.194 122 E C 2.223 178.794 176.600 -0.049 0.000 0.994 122 E CA 1.266 57.641 56.400 -0.042 0.000 0.801 122 E CB -0.371 29.309 29.700 -0.034 0.000 0.743 122 E HN 0.628 nan 8.360 nan 0.000 0.453 123 R N 0.513 120.990 120.500 -0.038 0.000 2.073 123 R HA -0.051 4.291 4.340 0.003 0.000 0.234 123 R C 2.706 178.976 176.300 -0.049 0.000 1.134 123 R CA 0.846 56.921 56.100 -0.041 0.000 0.952 123 R CB -0.484 29.798 30.300 -0.031 0.000 0.850 123 R HN 0.127 nan 8.270 nan 0.000 0.433 124 L N 0.658 121.859 121.223 -0.036 0.000 2.013 124 L HA -0.245 4.097 4.340 0.003 0.000 0.212 124 L C 2.383 179.202 176.870 -0.085 0.000 1.073 124 L CA 1.483 56.307 54.840 -0.026 0.000 0.753 124 L CB -0.289 41.788 42.059 0.031 0.000 0.890 124 L HN 0.222 nan 8.230 nan 0.000 0.432 125 I N -1.374 119.127 120.570 -0.116 0.000 2.208 125 I HA -0.298 3.874 4.170 0.003 0.000 0.245 125 I C 2.316 178.313 176.117 -0.200 0.000 1.097 125 I CA 1.062 62.246 61.300 -0.193 0.000 1.363 125 I CB -0.237 37.666 38.000 -0.160 0.000 1.051 125 I HN 0.050 nan 8.210 nan 0.000 0.413 126 V N 0.388 120.218 119.914 -0.139 0.000 2.270 126 V HA -0.273 3.849 4.120 0.003 0.000 0.245 126 V C 2.353 178.364 176.094 -0.139 0.000 1.043 126 V CA 1.938 64.162 62.300 -0.126 0.000 1.014 126 V CB -0.641 31.130 31.823 -0.086 0.000 0.645 126 V HN 0.382 nan 8.190 nan 0.000 0.447 127 E N -0.556 119.573 120.200 -0.117 0.000 2.031 127 E HA -0.227 4.125 4.350 0.003 0.000 0.193 127 E C 2.319 178.830 176.600 -0.148 0.000 0.994 127 E CA 1.538 57.876 56.400 -0.103 0.000 0.800 127 E CB -0.197 29.462 29.700 -0.069 0.000 0.752 127 E HN 0.307 nan 8.360 nan 0.000 0.447 128 M N 1.207 120.678 119.600 -0.214 0.000 2.108 128 M HA -0.210 4.272 4.480 0.003 0.000 0.261 128 M C 2.151 178.025 176.300 -0.710 0.000 1.066 128 M CA 1.657 56.719 55.300 -0.396 0.000 1.107 128 M CB -1.051 31.275 32.600 -0.457 0.000 1.356 128 M HN 0.100 nan 8.290 nan 0.000 0.406 129 K N -0.388 119.665 120.400 -0.577 0.000 2.097 129 K HA -0.189 4.133 4.320 0.003 0.000 0.206 129 K C 1.219 177.688 176.600 -0.218 0.000 1.049 129 K CA 1.905 57.917 56.287 -0.458 0.000 0.933 129 K CB -0.486 31.828 32.500 -0.311 0.000 0.717 129 K HN 0.167 nan 8.250 nan 0.000 0.442 130 D N 0.907 121.214 120.400 -0.155 0.000 2.117 130 D HA -0.063 4.579 4.640 0.003 0.000 0.198 130 D C 2.102 178.390 176.300 -0.020 0.000 0.982 130 D CA 1.011 54.968 54.000 -0.072 0.000 0.828 130 D CB -0.064 40.699 40.800 -0.062 0.000 0.967 130 D HN 0.254 nan 8.370 nan 0.000 0.464 131 R N -0.505 119.986 120.500 -0.014 0.000 2.115 131 R HA -0.040 4.302 4.340 0.003 0.000 0.230 131 R C 1.908 178.328 176.300 0.201 0.000 1.111 131 R CA 0.521 56.665 56.100 0.073 0.000 0.976 131 R CB -0.186 30.162 30.300 0.079 0.000 0.870 131 R HN 0.159 nan 8.270 nan 0.000 0.445 132 F N 1.843 121.765 119.950 -0.046 0.000 2.269 132 F HA -0.169 4.359 4.527 0.001 0.000 0.301 132 F C 2.041 177.809 175.800 -0.054 0.000 1.082 132 F CA 1.301 59.268 58.000 -0.054 0.000 1.360 132 F CB -0.540 38.413 39.000 -0.078 0.000 1.041 132 F HN 0.023 nan 8.300 nan 0.000 0.512 133 K N -0.138 120.344 120.400 0.138 0.000 2.442 133 K HA 0.048 4.370 4.320 0.003 0.000 0.198 133 K C 1.280 177.911 176.600 0.053 0.000 1.042 133 K CA 1.245 57.571 56.287 0.064 0.000 0.958 133 K CB -0.708 31.812 32.500 0.034 0.000 0.766 133 K HN 0.127 nan 8.250 nan 0.000 0.474 134 G N 1.054 109.885 108.800 0.052 0.000 4.699 134 G HA2 0.561 4.523 3.960 0.003 0.000 0.308 134 G HA3 0.561 4.523 3.960 0.003 0.000 0.308 134 G C -1.047 173.866 174.900 0.022 0.000 1.399 134 G CA -0.396 44.728 45.100 0.040 0.000 1.221 134 G HN 0.174 nan 8.290 nan 0.000 0.596 135 L N -0.291 120.942 121.223 0.017 0.000 3.042 135 L HA 0.614 4.956 4.340 0.003 0.000 0.282 135 L C -1.129 175.745 176.870 0.008 0.000 1.032 135 L CA -1.113 53.690 54.840 -0.063 0.000 1.001 135 L CB 2.036 43.994 42.059 -0.168 0.000 1.587 135 L HN 0.515 nan 8.230 nan 0.000 0.368 136 H N -0.739 118.331 119.070 0.000 0.000 3.008 136 H HA 0.877 5.435 4.556 0.003 0.000 0.354 136 H C -0.913 174.406 175.328 -0.016 0.000 1.252 136 H CA -0.503 55.554 56.048 0.014 0.000 1.117 136 H CB 2.097 31.859 29.762 0.000 0.000 1.857 136 H HN 0.856 nan 8.280 nan 0.000 0.547 137 G N 0.382 109.274 108.800 0.154 0.000 2.328 137 G HA2 0.051 4.013 3.960 0.003 0.000 0.299 137 G HA3 0.051 4.013 3.960 0.003 0.000 0.299 137 G C -0.941 173.969 174.900 0.017 0.000 1.435 137 G CA -0.348 44.788 45.100 0.059 0.000 0.865 137 G HN 0.461 nan 8.290 nan 0.000 0.601 138 D N -0.308 120.084 120.400 -0.012 0.000 2.178 138 D HA -0.064 4.578 4.640 0.003 0.000 0.202 138 D C 2.675 178.971 176.300 -0.007 0.000 0.974 138 D CA 1.509 55.490 54.000 -0.032 0.000 0.841 138 D CB 0.062 40.845 40.800 -0.029 0.000 0.953 138 D HN 0.479 nan 8.370 nan 0.000 0.478 139 L N -2.549 118.683 121.223 0.015 0.000 2.313 139 L HA 0.138 4.480 4.340 0.003 0.000 0.214 139 L C 0.167 177.128 176.870 0.152 0.000 1.119 139 L CA 0.134 55.003 54.840 0.049 0.000 0.809 139 L CB 0.080 42.143 42.059 0.007 0.000 0.933 139 L HN -0.123 nan 8.230 nan 0.000 0.449 140 F N 0.000 119.896 119.950 -0.090 0.000 2.286 140 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 140 F CA 0.000 57.944 58.000 -0.093 0.000 1.383 140 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 140 F HN 0.000 nan 8.300 nan 0.000 0.574