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 3ern_1_F DATA FIRST_RESID 0 DATA SEQUENCE EMRIGHGFDV HAFGXXXPII IGGVRIPYXX XXXXHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKMLPHI PQMRVFIAED LGCHMDDVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLIK 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.641 176.600 0.068 0.000 1.382 0 E CA 0.000 56.426 56.400 0.043 0.000 0.976 0 E CB 0.000 29.714 29.700 0.024 0.000 0.812 1 M N 1.271 120.912 119.600 0.068 0.000 2.508 1 M HA 0.562 5.042 4.480 0.000 0.000 0.327 1 M C -0.661 175.690 176.300 0.086 0.000 1.160 1 M CA -0.649 54.700 55.300 0.082 0.000 0.980 1 M CB 1.886 34.520 32.600 0.058 0.000 1.693 1 M HN -0.186 nan 8.290 nan 0.000 0.452 2 R N 1.861 122.417 120.500 0.092 0.000 2.575 2 R HA 0.591 4.931 4.340 0.000 0.000 0.293 2 R C -1.468 174.851 176.300 0.033 0.000 0.983 2 R CA -0.919 55.221 56.100 0.066 0.000 0.887 2 R CB 2.439 32.781 30.300 0.070 0.000 1.184 2 R HN 0.571 nan 8.270 nan 0.000 0.445 3 I N 0.752 121.338 120.570 0.026 0.000 2.428 3 I HA 0.620 4.790 4.170 0.000 0.000 0.296 3 I C -0.018 176.114 176.117 0.025 0.000 0.985 3 I CA -0.134 61.182 61.300 0.027 0.000 1.260 3 I CB 1.817 39.835 38.000 0.031 0.000 1.389 3 I HN 0.744 nan 8.210 nan 0.000 0.484 4 G N 5.198 114.022 108.800 0.040 0.000 2.690 4 G HA2 0.447 4.407 3.960 0.000 0.000 0.291 4 G HA3 0.447 4.407 3.960 0.000 0.000 0.291 4 G C -1.945 173.026 174.900 0.118 0.000 1.403 4 G CA -0.398 44.737 45.100 0.058 0.000 0.864 4 G HN 0.770 nan 8.290 nan 0.000 0.480 5 H N -0.580 118.504 119.070 0.022 0.000 2.865 5 H HA 0.675 5.231 4.556 0.000 0.000 0.362 5 H C -0.895 174.473 175.328 0.066 0.000 1.114 5 H CA -0.248 55.826 56.048 0.043 0.000 1.208 5 H CB 2.041 31.827 29.762 0.040 0.000 1.727 5 H HN 0.944 nan 8.280 nan 0.000 0.534 6 G N 2.690 111.160 108.800 -0.550 0.000 2.563 6 G HA2 0.486 4.447 3.960 0.000 0.000 0.302 6 G HA3 0.486 4.447 3.960 0.000 0.000 0.302 6 G C -2.253 172.408 174.900 -0.398 0.000 1.301 6 G CA -0.672 44.216 45.100 -0.352 0.000 0.965 6 G HN 0.389 nan 8.290 nan 0.000 0.480 7 F N 1.220 121.029 119.950 -0.236 0.000 2.585 7 F HA 0.635 5.162 4.527 0.000 0.000 0.319 7 F C -1.564 174.215 175.800 -0.035 0.000 1.165 7 F CA -0.883 57.059 58.000 -0.095 0.000 0.949 7 F CB 2.475 41.496 39.000 0.035 0.000 1.218 7 F HN 0.492 nan 8.300 nan 0.000 0.453 8 D N 3.685 123.629 120.400 -0.759 0.000 2.547 8 D HA 0.745 5.385 4.640 0.000 0.000 0.231 8 D C -1.761 174.093 176.300 -0.743 0.000 1.099 8 D CA -0.359 53.260 54.000 -0.636 0.000 0.901 8 D CB 2.769 43.318 40.800 -0.419 0.000 1.478 8 D HN 0.351 nan 8.370 nan 0.000 0.471 9 V N 2.123 121.751 119.914 -0.476 0.000 2.638 9 V HA 0.356 4.476 4.120 0.000 0.000 0.306 9 V C -1.049 174.943 176.094 -0.169 0.000 1.052 9 V CA -0.768 61.365 62.300 -0.278 0.000 0.885 9 V CB 1.707 33.414 31.823 -0.192 0.000 0.999 9 V HN 0.655 nan 8.190 nan 0.000 0.424 10 H N 3.562 122.500 119.070 -0.219 0.000 2.481 10 H HA 0.780 5.336 4.556 0.000 0.000 0.333 10 H C -0.070 175.098 175.328 -0.266 0.000 1.066 10 H CA 0.072 56.002 56.048 -0.196 0.000 1.209 10 H CB 1.549 31.227 29.762 -0.139 0.000 1.445 10 H HN 0.880 nan 8.280 nan 0.000 0.488 11 A N 5.011 127.435 122.820 -0.660 0.000 2.309 11 A HA 0.414 4.734 4.320 0.000 0.000 0.298 11 A C -0.812 176.329 177.584 -0.739 0.000 1.165 11 A CA -0.555 51.116 52.037 -0.610 0.000 0.821 11 A CB -0.160 18.641 19.000 -0.332 0.000 1.102 11 A HN 0.582 nan 8.150 nan 0.000 0.500 12 F N 1.421 121.196 119.950 -0.291 0.000 2.506 12 F HA 0.477 5.004 4.527 0.000 0.000 0.351 12 F C 1.206 176.959 175.800 -0.077 0.000 1.136 12 F CA 0.525 58.445 58.000 -0.134 0.000 1.298 12 F CB 0.671 39.700 39.000 0.049 0.000 1.145 12 F HN 0.697 nan 8.300 nan 0.000 0.593 18 I N -1.456 119.151 120.570 0.061 0.000 3.002 18 I HA 0.794 4.964 4.170 0.000 0.000 0.310 18 I C -1.196 174.916 176.117 -0.007 0.000 1.087 18 I CA -1.333 60.002 61.300 0.059 0.000 1.017 18 I CB 2.086 40.175 38.000 0.148 0.000 1.226 18 I HN 0.153 nan 8.210 nan 0.000 0.443 19 I N 5.121 125.665 120.570 -0.042 0.000 2.389 19 I HA 0.480 4.650 4.170 0.000 0.000 0.288 19 I C -0.712 175.380 176.117 -0.042 0.000 0.999 19 I CA -0.417 60.857 61.300 -0.044 0.000 1.129 19 I CB 1.552 39.521 38.000 -0.051 0.000 1.288 19 I HN 0.335 nan 8.210 nan 0.000 0.444 20 I N 5.045 125.606 120.570 -0.015 0.000 2.436 20 I HA 0.399 4.569 4.170 0.000 0.000 0.289 20 I C 1.059 177.199 176.117 0.037 0.000 1.010 20 I CA -0.608 60.694 61.300 0.002 0.000 1.098 20 I CB 1.081 39.087 38.000 0.010 0.000 1.266 20 I HN 0.872 nan 8.210 nan 0.000 0.434 21 G N 4.593 113.415 108.800 0.037 0.000 2.283 21 G HA2 -0.122 3.838 3.960 0.000 0.000 0.280 21 G HA3 -0.122 3.838 3.960 0.000 0.000 0.280 21 G C 1.055 176.041 174.900 0.142 0.000 1.029 21 G CA 0.891 46.035 45.100 0.072 0.000 0.840 21 G HN 1.704 nan 8.290 nan 0.000 0.505 22 G N -3.330 105.514 108.800 0.073 0.000 2.179 22 G HA2 -0.048 3.913 3.960 0.000 0.000 0.260 22 G HA3 -0.048 3.913 3.960 0.000 0.000 0.260 22 G C 0.364 175.334 174.900 0.116 0.000 0.977 22 G CA 0.549 45.667 45.100 0.030 0.000 0.641 22 G HN 1.670 nan 8.290 nan 0.000 0.533 23 V N 1.543 121.552 119.914 0.158 0.000 2.370 23 V HA 0.458 4.578 4.120 0.000 0.000 0.279 23 V C 0.997 177.100 176.094 0.014 0.000 1.029 23 V CA -0.832 61.553 62.300 0.142 0.000 0.870 23 V CB 1.460 33.365 31.823 0.136 0.000 0.984 23 V HN 0.350 nan 8.190 nan 0.000 0.451 24 R N 4.560 125.062 120.500 0.003 0.000 2.370 24 R HA 0.476 4.816 4.340 0.000 0.000 0.309 24 R C -0.840 175.395 176.300 -0.108 0.000 1.059 24 R CA 0.092 56.170 56.100 -0.037 0.000 0.981 24 R CB 0.391 30.682 30.300 -0.015 0.000 0.972 24 R HN 0.598 nan 8.270 nan 0.000 0.437 25 I N 5.958 126.451 120.570 -0.129 0.000 2.466 25 I HA 0.315 4.485 4.170 0.000 0.000 0.289 25 I C -2.092 173.988 176.117 -0.062 0.000 1.026 25 I CA -2.529 58.648 61.300 -0.205 0.000 1.078 25 I CB 2.293 40.115 38.000 -0.298 0.000 1.249 25 I HN 0.389 nan 8.210 nan 0.000 0.429 26 P HA 0.185 nan 4.420 nan 0.000 0.279 26 P C -1.551 175.814 177.300 0.108 0.000 1.239 26 P CA 0.021 63.140 63.100 0.031 0.000 0.789 26 P CB 1.269 32.983 31.700 0.022 0.000 0.933 35 S N 0.954 116.756 115.700 0.169 0.000 2.840 35 S HA 0.224 4.694 4.470 0.000 0.000 0.307 35 S C 0.040 174.669 174.600 0.048 0.000 1.180 35 S CA -0.018 58.238 58.200 0.093 0.000 0.846 35 S CB 2.531 65.800 63.200 0.115 0.000 1.233 35 S HN 0.164 nan 8.310 nan 0.000 0.548 36 D N -0.684 119.720 120.400 0.006 0.000 2.340 36 D HA 0.230 4.870 4.640 0.000 0.000 0.220 36 D C 1.407 177.636 176.300 -0.118 0.000 1.039 36 D CA 0.809 54.787 54.000 -0.038 0.000 0.866 36 D CB -0.708 40.064 40.800 -0.046 0.000 0.913 36 D HN 1.532 nan 8.370 nan 0.000 0.523 37 G N 0.513 109.237 108.800 -0.126 0.000 2.148 37 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 37 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 37 G C -0.183 174.526 174.900 -0.319 0.000 0.981 37 G CA 0.109 44.988 45.100 -0.368 0.000 0.670 37 G HN 0.496 nan 8.290 nan 0.000 0.528 38 D N 1.065 121.385 120.400 -0.133 0.000 2.367 38 D HA 0.304 4.944 4.640 0.000 0.000 0.255 38 D C 2.075 178.361 176.300 -0.024 0.000 1.300 38 D CA 0.485 54.440 54.000 -0.074 0.000 0.959 38 D CB 0.794 41.571 40.800 -0.038 0.000 1.064 38 D HN 0.532 nan 8.370 nan 0.000 0.509 39 V N 2.886 122.768 119.914 -0.053 0.000 2.515 39 V HA -0.129 3.991 4.120 0.000 0.000 0.250 39 V C 2.140 178.219 176.094 -0.026 0.000 1.058 39 V CA 1.466 63.731 62.300 -0.059 0.000 1.064 39 V CB -0.863 30.900 31.823 -0.099 0.000 0.675 39 V HN 0.438 nan 8.190 nan 0.000 0.461 40 A N 1.102 123.912 122.820 -0.016 0.000 1.855 40 A HA 0.015 4.335 4.320 0.000 0.000 0.215 40 A C 2.252 179.838 177.584 0.004 0.000 1.191 40 A CA 2.061 54.094 52.037 -0.008 0.000 0.613 40 A CB -0.682 18.320 19.000 0.002 0.000 0.829 40 A HN 0.550 nan 8.150 nan 0.000 0.442 41 L N -1.419 119.810 121.223 0.011 0.000 2.141 41 L HA -0.157 4.183 4.340 0.000 0.000 0.209 41 L C 2.706 179.585 176.870 0.016 0.000 1.094 41 L CA 1.303 56.144 54.840 0.002 0.000 0.763 41 L CB -0.798 41.254 42.059 -0.012 0.000 0.908 41 L HN 0.553 nan 8.230 nan 0.000 0.437 42 H N 0.786 119.827 119.070 -0.049 0.000 2.293 42 H HA -0.130 4.426 4.556 0.000 0.000 0.300 42 H C 2.150 177.448 175.328 -0.051 0.000 1.082 42 H CA 1.840 57.863 56.048 -0.043 0.000 1.308 42 H CB 0.285 30.015 29.762 -0.055 0.000 1.375 42 H HN 0.289 nan 8.280 nan 0.000 0.495 43 A N 1.052 123.946 122.820 0.122 0.000 1.898 43 A HA -0.122 4.198 4.320 0.000 0.000 0.216 43 A C 2.565 180.142 177.584 -0.011 0.000 1.181 43 A CA 1.375 53.430 52.037 0.030 0.000 0.620 43 A CB -0.817 18.153 19.000 -0.050 0.000 0.819 43 A HN 0.411 nan 8.150 nan 0.000 0.442 44 L N -0.053 121.161 121.223 -0.015 0.000 2.046 44 L HA -0.117 4.223 4.340 0.000 0.000 0.208 44 L C 2.375 179.226 176.870 -0.031 0.000 1.077 44 L CA 2.877 57.698 54.840 -0.033 0.000 0.747 44 L CB -1.178 40.857 42.059 -0.039 0.000 0.896 44 L HN 0.361 nan 8.230 nan 0.000 0.432 45 T N -0.513 114.024 114.554 -0.029 0.000 2.746 45 T HA -0.154 4.196 4.350 0.000 0.000 0.267 45 T C 1.498 176.186 174.700 -0.020 0.000 1.039 45 T CA 1.539 63.624 62.100 -0.025 0.000 1.142 45 T CB -0.379 68.456 68.868 -0.054 0.000 0.866 45 T HN 0.374 nan 8.240 nan 0.000 0.444 46 D N 1.143 121.530 120.400 -0.022 0.000 2.178 46 D HA 0.035 4.675 4.640 0.000 0.000 0.201 46 D C 2.273 178.571 176.300 -0.004 0.000 0.980 46 D CA 1.021 55.019 54.000 -0.003 0.000 0.842 46 D CB -0.350 40.475 40.800 0.041 0.000 0.948 46 D HN 0.411 nan 8.370 nan 0.000 0.472 47 A N 0.357 123.166 122.820 -0.018 0.000 1.897 47 A HA -0.065 4.255 4.320 0.000 0.000 0.215 47 A C 2.339 179.920 177.584 -0.004 0.000 1.181 47 A CA 0.714 52.743 52.037 -0.014 0.000 0.620 47 A CB -0.663 18.317 19.000 -0.033 0.000 0.821 47 A HN 0.184 nan 8.150 nan 0.000 0.443 48 L N -0.584 120.639 121.223 -0.000 0.000 2.056 48 L HA -0.150 4.190 4.340 0.000 0.000 0.207 48 L C 2.517 179.389 176.870 0.002 0.000 1.078 48 L CA 0.972 55.829 54.840 0.028 0.000 0.749 48 L CB -0.503 41.607 42.059 0.085 0.000 0.901 48 L HN 0.347 nan 8.230 nan 0.000 0.433 49 L N -0.643 120.578 121.223 -0.004 0.000 2.093 49 L HA -0.111 4.229 4.340 0.000 0.000 0.208 49 L C 2.690 179.529 176.870 -0.052 0.000 1.085 49 L CA 1.261 56.078 54.840 -0.037 0.000 0.755 49 L CB -1.156 40.878 42.059 -0.043 0.000 0.904 49 L HN 0.321 nan 8.230 nan 0.000 0.435 50 G N -0.215 108.569 108.800 -0.026 0.000 2.446 50 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 50 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 50 G C 1.751 176.628 174.900 -0.038 0.000 1.168 50 G CA 0.836 45.929 45.100 -0.011 0.000 0.771 50 G HN 0.469 nan 8.290 nan 0.000 0.551 51 A N 0.680 123.462 122.820 -0.064 0.000 2.019 51 A HA 0.374 4.694 4.320 0.000 0.000 0.219 51 A C 2.480 179.918 177.584 -0.242 0.000 1.164 51 A CA 2.001 53.973 52.037 -0.108 0.000 0.644 51 A CB -0.353 18.589 19.000 -0.098 0.000 0.805 51 A HN 0.860 nan 8.150 nan 0.000 0.449 52 A N -1.838 120.790 122.820 -0.319 0.000 2.345 52 A HA 0.549 4.869 4.320 0.000 0.000 0.225 52 A C 1.313 178.823 177.584 -0.123 0.000 1.243 52 A CA 0.973 52.734 52.037 -0.461 0.000 0.875 52 A CB -0.860 17.827 19.000 -0.521 0.000 0.929 52 A HN 1.936 nan 8.150 nan 0.000 0.502 53 A N -0.990 121.787 122.820 -0.072 0.000 2.745 53 A HA -0.167 4.153 4.320 0.000 0.000 0.296 53 A C 0.689 178.259 177.584 -0.022 0.000 1.500 53 A CA 1.258 53.282 52.037 -0.021 0.000 0.766 53 A CB -2.316 16.691 19.000 0.012 0.000 1.030 53 A HN 0.664 nan 8.150 nan 0.000 0.489 54 L N -1.363 119.833 121.223 -0.044 0.000 2.741 54 L HA 0.446 4.786 4.340 0.000 0.000 0.237 54 L C 1.797 178.630 176.870 -0.062 0.000 1.178 54 L CA 0.462 55.269 54.840 -0.054 0.000 0.973 54 L CB -0.419 41.596 42.059 -0.072 0.000 1.255 54 L HN 1.320 nan 8.230 nan 0.000 0.498 55 G N 1.603 110.379 108.800 -0.040 0.000 2.652 55 G HA2 -0.308 3.652 3.960 0.000 0.000 0.278 55 G HA3 -0.308 3.652 3.960 0.000 0.000 0.278 55 G C -0.449 174.435 174.900 -0.026 0.000 1.263 55 G CA 0.245 45.327 45.100 -0.030 0.000 0.966 55 G HN 0.485 nan 8.290 nan 0.000 0.544 56 D N -1.354 119.021 120.400 -0.042 0.000 2.768 56 D HA 0.531 5.171 4.640 0.000 0.000 0.327 56 D C 1.313 177.571 176.300 -0.070 0.000 1.302 56 D CA -0.148 53.834 54.000 -0.030 0.000 0.897 56 D CB 0.043 40.857 40.800 0.023 0.000 1.420 56 D HN 0.593 nan 8.370 nan 0.000 0.494 57 I N 0.449 120.988 120.570 -0.052 0.000 2.118 57 I HA -0.194 3.976 4.170 0.000 0.000 0.241 57 I C 2.432 178.556 176.117 0.012 0.000 1.070 57 I CA 2.230 63.518 61.300 -0.019 0.000 1.327 57 I CB -0.540 37.396 38.000 -0.107 0.000 1.034 57 I HN 0.690 nan 8.210 nan 0.000 0.405 58 G N 0.219 109.041 108.800 0.037 0.000 2.469 58 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 58 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 58 G C 1.735 176.626 174.900 -0.016 0.000 1.136 58 G CA 0.922 46.049 45.100 0.045 0.000 0.759 58 G HN 0.329 nan 8.290 nan 0.000 0.562 59 K N -0.768 119.592 120.400 -0.066 0.000 2.103 59 K HA 0.092 4.412 4.320 0.000 0.000 0.204 59 K C 2.393 178.875 176.600 -0.197 0.000 1.052 59 K CA 0.476 56.704 56.287 -0.098 0.000 0.945 59 K CB -0.126 32.322 32.500 -0.086 0.000 0.722 59 K HN 0.247 nan 8.250 nan 0.000 0.443 60 L N -0.185 120.811 121.223 -0.379 0.000 2.131 60 L HA -0.021 4.319 4.340 0.000 0.000 0.206 60 L C 0.264 176.633 176.870 -0.835 0.000 1.087 60 L CA 1.361 55.739 54.840 -0.769 0.000 0.767 60 L CB 0.155 41.417 42.059 -1.328 0.000 0.917 60 L HN 0.019 nan 8.230 nan 0.000 0.441 61 F N 0.131 120.042 119.950 -0.065 0.000 2.523 61 F HA 0.399 4.926 4.527 0.000 0.000 0.322 61 F C -2.068 173.744 175.800 0.021 0.000 1.361 61 F CA -2.774 55.211 58.000 -0.026 0.000 1.151 61 F CB -0.588 38.367 39.000 -0.074 0.000 1.391 61 F HN -0.081 nan 8.300 nan 0.000 0.566 62 P HA 0.138 nan 4.420 nan 0.000 0.274 62 P C 0.417 177.792 177.300 0.124 0.000 1.256 62 P CA -0.181 62.982 63.100 0.104 0.000 0.795 62 P CB 1.556 33.290 31.700 0.057 0.000 1.038 63 D N -0.127 120.333 120.400 0.100 0.000 2.178 63 D HA -0.124 4.517 4.640 0.000 0.000 0.201 63 D C 1.821 178.170 176.300 0.081 0.000 0.980 63 D CA 1.945 56.002 54.000 0.094 0.000 0.842 63 D CB -0.652 40.196 40.800 0.081 0.000 0.948 63 D HN 0.533 nan 8.370 nan 0.000 0.472 64 T N -1.414 113.182 114.554 0.071 0.000 2.803 64 T HA -0.186 4.164 4.350 0.000 0.000 0.269 64 T C 0.901 175.643 174.700 0.071 0.000 1.052 64 T CA 0.681 62.817 62.100 0.060 0.000 1.136 64 T CB -0.086 68.811 68.868 0.048 0.000 0.864 64 T HN -0.147 nan 8.240 nan 0.000 0.467 65 D N 2.677 123.137 120.400 0.101 0.000 2.339 65 D HA 0.276 4.916 4.640 0.000 0.000 0.241 65 D C -1.718 174.656 176.300 0.123 0.000 1.183 65 D CA -2.594 51.482 54.000 0.127 0.000 0.859 65 D CB 1.740 42.655 40.800 0.192 0.000 1.067 65 D HN 0.070 nan 8.370 nan 0.000 0.484 66 P HA 0.016 nan 4.420 nan 0.000 0.222 66 P C 1.051 178.353 177.300 0.003 0.000 1.153 66 P CA 0.581 63.703 63.100 0.037 0.000 0.798 66 P CB 0.221 31.927 31.700 0.011 0.000 0.796 67 A N -0.583 122.233 122.820 -0.008 0.000 1.903 67 A HA -0.202 4.118 4.320 0.000 0.000 0.219 67 A C 1.625 178.956 177.584 -0.423 0.000 1.191 67 A CA 1.819 53.729 52.037 -0.210 0.000 0.638 67 A CB -1.714 17.169 19.000 -0.194 0.000 0.823 67 A HN 0.202 nan 8.150 nan 0.000 0.451 68 F N -0.605 119.352 119.950 0.012 0.000 2.678 68 F HA 0.225 4.752 4.527 -0.000 0.000 0.305 68 F C 0.676 176.434 175.800 -0.069 0.000 1.090 68 F CA -0.343 57.611 58.000 -0.077 0.000 1.272 68 F CB 0.347 39.221 39.000 -0.211 0.000 1.060 68 F HN -0.137 nan 8.300 nan 0.000 0.576 69 K N 1.306 121.766 120.400 0.099 0.000 2.440 69 K HA 0.021 4.341 4.320 0.000 0.000 0.275 69 K C 1.231 177.843 176.600 0.019 0.000 1.082 69 K CA 1.175 57.498 56.287 0.060 0.000 1.135 69 K CB -0.241 32.283 32.500 0.041 0.000 0.864 69 K HN 0.530 nan 8.250 nan 0.000 0.479 70 G N 1.891 110.704 108.800 0.021 0.000 2.184 70 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 70 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 70 G C 0.314 175.205 174.900 -0.015 0.000 0.975 70 G CA 0.294 45.393 45.100 -0.002 0.000 0.642 70 G HN 0.870 nan 8.290 nan 0.000 0.536 71 A N 0.559 123.374 122.820 -0.009 0.000 2.498 71 A HA 0.516 4.836 4.320 0.000 0.000 0.239 71 A C 0.748 178.308 177.584 -0.040 0.000 1.068 71 A CA 0.714 52.741 52.037 -0.016 0.000 0.766 71 A CB 0.128 19.162 19.000 0.057 0.000 1.003 71 A HN 1.148 nan 8.150 nan 0.000 0.497 72 D N 1.306 121.677 120.400 -0.047 0.000 2.371 72 D HA 0.191 4.831 4.640 0.000 0.000 0.242 72 D C 0.868 177.120 176.300 -0.080 0.000 1.218 72 D CA 0.291 54.255 54.000 -0.060 0.000 0.945 72 D CB 0.408 41.167 40.800 -0.067 0.000 1.137 72 D HN 0.174 nan 8.370 nan 0.000 0.464 73 S N -0.547 115.107 115.700 -0.077 0.000 2.447 73 S HA -0.086 4.384 4.470 0.000 0.000 0.233 73 S C 1.742 176.290 174.600 -0.088 0.000 1.006 73 S CA 0.518 58.667 58.200 -0.085 0.000 0.957 73 S CB -0.228 62.939 63.200 -0.054 0.000 0.773 73 S HN 0.407 nan 8.310 nan 0.000 0.507 74 R N 0.900 121.348 120.500 -0.087 0.000 2.090 74 R HA 0.030 4.370 4.340 0.000 0.000 0.228 74 R C 2.226 178.494 176.300 -0.052 0.000 1.110 74 R CA 0.956 57.008 56.100 -0.079 0.000 0.973 74 R CB -0.141 30.086 30.300 -0.123 0.000 0.869 74 R HN 0.431 nan 8.270 nan 0.000 0.440 75 E N 0.730 120.901 120.200 -0.050 0.000 2.077 75 E HA -0.146 4.204 4.350 0.000 0.000 0.193 75 E C 1.935 178.500 176.600 -0.059 0.000 0.989 75 E CA 0.965 57.366 56.400 0.001 0.000 0.800 75 E CB 0.029 29.753 29.700 0.040 0.000 0.746 75 E HN 0.236 nan 8.360 nan 0.000 0.452 76 L N 0.261 121.360 121.223 -0.207 0.000 2.056 76 L HA -0.176 4.164 4.340 0.000 0.000 0.207 76 L C 2.460 179.259 176.870 -0.118 0.000 1.078 76 L CA 0.383 54.957 54.840 -0.444 0.000 0.749 76 L CB -0.384 41.365 42.059 -0.515 0.000 0.901 76 L HN 0.221 nan 8.230 nan 0.000 0.433 77 L N 0.093 121.286 121.223 -0.051 0.000 2.017 77 L HA -0.189 4.151 4.340 0.000 0.000 0.208 77 L C 2.764 179.697 176.870 0.104 0.000 1.073 77 L CA 1.741 56.594 54.840 0.022 0.000 0.745 77 L CB -0.488 41.562 42.059 -0.014 0.000 0.894 77 L HN 0.089 nan 8.230 nan 0.000 0.432 78 R N -0.719 119.837 120.500 0.093 0.000 2.075 78 R HA -0.184 4.156 4.340 0.000 0.000 0.232 78 R C 2.202 178.619 176.300 0.195 0.000 1.126 78 R CA 1.378 57.579 56.100 0.168 0.000 0.963 78 R CB -0.372 30.003 30.300 0.124 0.000 0.858 78 R HN 0.375 nan 8.270 nan 0.000 0.435 79 E N 1.107 121.391 120.200 0.139 0.000 2.106 79 E HA -0.104 4.246 4.350 0.000 0.000 0.192 79 E C 1.775 178.467 176.600 0.153 0.000 0.984 79 E CA 1.495 57.980 56.400 0.141 0.000 0.806 79 E CB -0.115 29.604 29.700 0.032 0.000 0.750 79 E HN 0.302 nan 8.360 nan 0.000 0.458 80 A N 0.791 123.735 122.820 0.206 0.000 1.902 80 A HA -0.161 4.159 4.320 0.000 0.000 0.217 80 A C 2.257 179.955 177.584 0.189 0.000 1.181 80 A CA 1.316 53.442 52.037 0.148 0.000 0.623 80 A CB -1.357 17.738 19.000 0.159 0.000 0.818 80 A HN 0.677 nan 8.150 nan 0.000 0.443 81 W N 0.569 121.881 121.300 0.021 0.000 2.358 81 W HA -0.164 4.496 4.660 0.000 0.000 0.303 81 W C 2.353 178.894 176.519 0.037 0.000 1.208 81 W CA 1.376 58.736 57.345 0.024 0.000 1.274 81 W CB -0.145 29.332 29.460 0.029 0.000 1.138 81 W HN 0.312 nan 8.180 nan 0.000 0.515 82 R N 0.005 120.509 120.500 0.007 0.000 2.091 82 R HA -0.163 4.177 4.340 0.000 0.000 0.238 82 R C 2.346 178.575 176.300 -0.119 0.000 1.136 82 R CA 1.669 57.715 56.100 -0.090 0.000 0.959 82 R CB -0.377 29.937 30.300 0.024 0.000 0.856 82 R HN 0.190 nan 8.270 nan 0.000 0.437 83 R N 0.091 120.554 120.500 -0.063 0.000 2.115 83 R HA -0.065 4.275 4.340 0.000 0.000 0.230 83 R C 2.227 178.475 176.300 -0.087 0.000 1.111 83 R CA 1.076 57.135 56.100 -0.068 0.000 0.976 83 R CB -0.259 30.001 30.300 -0.067 0.000 0.870 83 R HN 0.271 nan 8.270 nan 0.000 0.445 84 I N 0.912 121.403 120.570 -0.131 0.000 2.233 84 I HA -0.236 3.935 4.170 0.000 0.000 0.243 84 I C 2.471 178.480 176.117 -0.180 0.000 1.093 84 I CA 1.246 62.472 61.300 -0.124 0.000 1.380 84 I CB -0.259 37.660 38.000 -0.135 0.000 1.067 84 I HN 0.139 nan 8.210 nan 0.000 0.413 85 Q N 0.633 120.140 119.800 -0.488 0.000 2.135 85 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 85 Q C 2.348 178.223 176.000 -0.209 0.000 0.981 85 Q CA 1.676 57.217 55.803 -0.437 0.000 0.856 85 Q CB -0.272 28.109 28.738 -0.596 0.000 0.902 85 Q HN 0.584 nan 8.270 nan 0.000 0.425 86 A N 0.860 123.586 122.820 -0.158 0.000 2.121 86 A HA -0.139 4.181 4.320 0.000 0.000 0.218 86 A C 1.641 179.179 177.584 -0.077 0.000 1.154 86 A CA 0.986 52.965 52.037 -0.097 0.000 0.679 86 A CB -0.077 18.880 19.000 -0.071 0.000 0.795 86 A HN 0.132 nan 8.150 nan 0.000 0.458 87 K N -1.539 118.830 120.400 -0.051 0.000 2.404 87 K HA 0.203 4.523 4.320 0.000 0.000 0.194 87 K C 0.924 177.378 176.600 -0.243 0.000 1.023 87 K CA 0.515 56.773 56.287 -0.050 0.000 1.094 87 K CB 0.092 32.678 32.500 0.145 0.000 0.841 87 K HN 0.622 nan 8.250 nan 0.000 0.523 88 G N 0.897 109.558 108.800 -0.233 0.000 2.144 88 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 88 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 88 G C -0.454 174.229 174.900 -0.361 0.000 0.988 88 G CA -0.410 44.512 45.100 -0.298 0.000 0.659 88 G HN 0.186 nan 8.290 nan 0.000 0.522 89 Y N 1.469 121.701 120.300 -0.114 0.000 2.310 89 Y HA 0.619 5.169 4.550 0.000 0.000 0.326 89 Y C 1.193 177.033 175.900 -0.099 0.000 1.151 89 Y CA 0.217 58.268 58.100 -0.081 0.000 1.195 89 Y CB 1.605 40.028 38.460 -0.061 0.000 1.210 89 Y HN 0.306 nan 8.280 nan 0.000 0.483 90 T N -0.305 114.370 114.554 0.203 0.000 2.910 90 T HA 0.589 4.939 4.350 0.000 0.000 0.287 90 T C -1.097 173.852 174.700 0.415 0.000 1.050 90 T CA -1.031 61.224 62.100 0.259 0.000 1.011 90 T CB 1.393 70.363 68.868 0.169 0.000 1.195 90 T HN 0.427 nan 8.240 nan 0.000 0.540 91 L N 1.617 123.114 121.223 0.456 0.000 2.290 91 L HA 0.605 4.945 4.340 0.000 0.000 0.284 91 L C 1.125 178.078 176.870 0.140 0.000 1.078 91 L CA 0.384 55.396 54.840 0.287 0.000 0.815 91 L CB 0.539 42.658 42.059 0.101 0.000 1.162 91 L HN 0.981 nan 8.230 nan 0.000 0.435 92 G N 4.150 113.013 108.800 0.104 0.000 2.670 92 G HA2 0.005 3.965 3.960 0.000 0.000 0.215 92 G HA3 0.005 3.965 3.960 0.000 0.000 0.215 92 G C 0.013 174.921 174.900 0.013 0.000 1.359 92 G CA 0.584 45.714 45.100 0.051 0.000 0.897 92 G HN 0.771 nan 8.290 nan 0.000 0.552 93 N N -1.474 117.229 118.700 0.005 0.000 2.710 93 N HA 0.394 5.134 4.740 0.000 0.000 0.257 93 N C -1.195 174.302 175.510 -0.022 0.000 1.327 93 N CA -0.218 52.822 53.050 -0.016 0.000 0.861 93 N CB 2.162 40.641 38.487 -0.013 0.000 1.532 93 N HN 0.775 nan 8.380 nan 0.000 0.499 94 V N -2.396 117.496 119.914 -0.036 0.000 2.960 94 V HA 0.721 4.841 4.120 0.000 0.000 0.315 94 V C -1.038 175.044 176.094 -0.021 0.000 1.087 94 V CA -0.607 61.672 62.300 -0.036 0.000 0.982 94 V CB 2.009 33.791 31.823 -0.069 0.000 1.039 94 V HN 0.837 nan 8.190 nan 0.000 0.437 95 D N 1.685 122.078 120.400 -0.010 0.000 2.736 95 D HA 0.543 5.183 4.640 0.000 0.000 0.243 95 D C -1.712 174.590 176.300 0.004 0.000 1.304 95 D CA -0.035 53.965 54.000 0.000 0.000 0.934 95 D CB 2.293 43.100 40.800 0.012 0.000 1.382 95 D HN 0.558 nan 8.370 nan 0.000 0.571 96 V N 2.980 122.895 119.914 0.001 0.000 2.487 96 V HA 0.493 4.613 4.120 0.000 0.000 0.298 96 V C 0.003 176.104 176.094 0.010 0.000 1.028 96 V CA -0.468 61.833 62.300 0.002 0.000 0.860 96 V CB 2.057 33.876 31.823 -0.007 0.000 0.991 96 V HN 0.561 nan 8.190 nan 0.000 0.427 97 T N 6.154 120.720 114.554 0.020 0.000 2.815 97 T HA 0.616 4.966 4.350 0.000 0.000 0.289 97 T C -0.290 174.423 174.700 0.021 0.000 1.000 97 T CA -0.149 61.965 62.100 0.024 0.000 0.958 97 T CB 0.829 69.719 68.868 0.037 0.000 0.944 97 T HN 0.368 nan 8.240 nan 0.000 0.442 98 I N 3.803 124.380 120.570 0.011 0.000 2.396 98 I HA 0.442 4.612 4.170 0.000 0.000 0.292 98 I C -0.211 175.907 176.117 0.002 0.000 0.999 98 I CA -0.595 60.707 61.300 0.002 0.000 1.310 98 I CB 1.016 39.020 38.000 0.006 0.000 1.404 98 I HN 0.503 nan 8.210 nan 0.000 0.496 99 I N 6.317 126.882 120.570 -0.009 0.000 2.420 99 I HA 0.673 4.843 4.170 0.000 0.000 0.282 99 I C -0.272 175.817 176.117 -0.046 0.000 1.019 99 I CA -0.164 61.123 61.300 -0.022 0.000 1.130 99 I CB 1.349 39.341 38.000 -0.013 0.000 1.262 99 I HN 0.641 nan 8.210 nan 0.000 0.454 100 A N 4.216 127.015 122.820 -0.035 0.000 2.547 100 A HA 0.542 4.862 4.320 0.000 0.000 0.297 100 A C -0.077 177.494 177.584 -0.021 0.000 1.056 100 A CA -0.462 51.558 52.037 -0.028 0.000 0.688 100 A CB 2.052 21.050 19.000 -0.003 0.000 1.282 100 A HN 0.544 nan 8.150 nan 0.000 0.400 101 Q N 0.543 120.338 119.800 -0.009 0.000 2.269 101 Q HA 0.477 4.817 4.340 0.000 0.000 0.201 101 Q C 0.358 176.357 176.000 -0.002 0.000 0.946 101 Q CA 1.834 57.639 55.803 0.004 0.000 0.877 101 Q CB 0.283 29.038 28.738 0.029 0.000 0.963 101 Q HN 1.604 nan 8.270 nan 0.000 0.472 102 A N -0.267 122.524 122.820 -0.050 0.000 2.594 102 A HA 0.585 4.905 4.320 0.000 0.000 0.296 102 A C -2.813 174.492 177.584 -0.465 0.000 1.056 102 A CA -1.244 50.687 52.037 -0.176 0.000 0.693 102 A CB 0.734 19.691 19.000 -0.072 0.000 1.278 102 A HN 0.046 nan 8.150 nan 0.000 0.408 103 P HA 0.287 nan 4.420 nan 0.000 0.277 103 P C -0.820 176.459 177.300 -0.036 0.000 1.276 103 P CA -0.266 62.713 63.100 -0.201 0.000 0.788 103 P CB 0.399 32.041 31.700 -0.097 0.000 1.114 104 K N 0.481 120.908 120.400 0.045 0.000 2.355 104 K HA 0.138 4.458 4.320 0.000 0.000 0.270 104 K C 0.915 177.598 176.600 0.138 0.000 1.003 104 K CA 0.173 56.500 56.287 0.065 0.000 0.957 104 K CB 0.299 32.833 32.500 0.056 0.000 0.939 104 K HN 0.437 nan 8.250 nan 0.000 0.482 105 M N 1.402 121.061 119.600 0.098 0.000 2.447 105 M HA 0.066 4.546 4.480 0.000 0.000 0.255 105 M C 1.875 178.207 176.300 0.054 0.000 1.289 105 M CA 0.487 55.877 55.300 0.150 0.000 1.128 105 M CB -0.492 32.155 32.600 0.079 0.000 1.540 105 M HN 0.450 nan 8.290 nan 0.000 0.557 106 L N 1.014 122.223 121.223 -0.023 0.000 2.021 106 L HA -0.198 4.142 4.340 0.000 0.000 0.215 106 L C -0.480 176.308 176.870 -0.136 0.000 1.074 106 L CA 1.799 56.602 54.840 -0.062 0.000 0.760 106 L CB -2.272 39.755 42.059 -0.053 0.000 0.889 106 L HN 0.175 nan 8.230 nan 0.000 0.433 107 P HA -0.144 nan 4.420 nan 0.000 0.222 107 P C 1.094 178.168 177.300 -0.376 0.000 1.147 107 P CA 1.372 64.247 63.100 -0.375 0.000 0.790 107 P CB -0.114 31.260 31.700 -0.543 0.000 0.780 108 H N -1.990 117.071 119.070 -0.014 0.000 2.553 108 H HA 0.223 4.779 4.556 0.000 0.000 0.265 108 H C 1.963 177.274 175.328 -0.029 0.000 0.964 108 H CA 0.254 56.293 56.048 -0.016 0.000 1.156 108 H CB -0.200 29.565 29.762 0.004 0.000 1.411 108 H HN 0.209 nan 8.280 nan 0.000 0.558 109 I N 1.436 122.025 120.570 0.032 0.000 2.202 109 I HA -0.135 4.035 4.170 0.000 0.000 0.242 109 I C -0.520 175.578 176.117 -0.031 0.000 1.091 109 I CA 0.781 62.086 61.300 0.009 0.000 1.368 109 I CB -1.134 36.863 38.000 -0.005 0.000 1.058 109 I HN 0.127 nan 8.210 nan 0.000 0.410 110 P HA -0.209 nan 4.420 nan 0.000 0.216 110 P C 1.533 178.749 177.300 -0.139 0.000 1.150 110 P CA 1.497 64.548 63.100 -0.081 0.000 0.843 110 P CB -0.036 31.617 31.700 -0.078 0.000 0.787 111 Q N -1.280 118.418 119.800 -0.170 0.000 2.050 111 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 111 Q C 2.195 177.936 176.000 -0.431 0.000 0.980 111 Q CA 1.562 57.141 55.803 -0.374 0.000 0.840 111 Q CB -0.474 28.087 28.738 -0.295 0.000 0.898 111 Q HN 0.265 nan 8.270 nan 0.000 0.424 112 M N -0.249 119.273 119.600 -0.130 0.000 2.108 112 M HA -0.224 4.256 4.480 0.000 0.000 0.261 112 M C 2.124 178.418 176.300 -0.009 0.000 1.066 112 M CA 1.605 56.916 55.300 0.018 0.000 1.107 112 M CB -0.314 32.315 32.600 0.049 0.000 1.356 112 M HN 0.113 nan 8.290 nan 0.000 0.406 113 R N -0.133 120.333 120.500 -0.055 0.000 2.080 113 R HA -0.116 4.224 4.340 0.000 0.000 0.236 113 R C 2.233 178.501 176.300 -0.053 0.000 1.137 113 R CA 1.519 57.592 56.100 -0.044 0.000 0.943 113 R CB -0.881 29.391 30.300 -0.047 0.000 0.846 113 R HN 0.231 nan 8.270 nan 0.000 0.431 114 V N 0.936 120.775 119.914 -0.125 0.000 2.282 114 V HA -0.284 3.836 4.120 0.000 0.000 0.249 114 V C 2.159 178.244 176.094 -0.015 0.000 1.057 114 V CA 1.902 64.123 62.300 -0.132 0.000 1.032 114 V CB -0.568 31.096 31.823 -0.265 0.000 0.645 114 V HN 0.150 nan 8.190 nan 0.000 0.447 115 F N -0.394 119.546 119.950 -0.016 0.000 2.134 115 F HA -0.084 4.444 4.527 0.000 0.000 0.299 115 F C 2.201 177.980 175.800 -0.035 0.000 1.097 115 F CA 0.989 58.977 58.000 -0.020 0.000 1.264 115 F CB -0.949 38.041 39.000 -0.016 0.000 1.001 115 F HN 0.090 nan 8.300 nan 0.000 0.479 116 I N -0.238 120.421 120.570 0.149 0.000 2.179 116 I HA -0.290 3.880 4.170 0.000 0.000 0.242 116 I C 2.601 178.705 176.117 -0.021 0.000 1.088 116 I CA 1.283 62.602 61.300 0.031 0.000 1.357 116 I CB -0.774 37.222 38.000 -0.006 0.000 1.051 116 I HN 0.062 nan 8.210 nan 0.000 0.409 117 A N 0.221 123.037 122.820 -0.007 0.000 1.933 117 A HA -0.231 4.089 4.320 0.000 0.000 0.218 117 A C 2.203 179.786 177.584 -0.002 0.000 1.175 117 A CA 1.684 53.709 52.037 -0.020 0.000 0.628 117 A CB -0.555 18.442 19.000 -0.005 0.000 0.814 117 A HN 0.438 nan 8.150 nan 0.000 0.444 118 E N -0.151 120.072 120.200 0.038 0.000 2.017 118 E HA -0.198 4.152 4.350 0.000 0.000 0.193 118 E C 1.528 178.153 176.600 0.042 0.000 0.997 118 E CA 1.293 57.728 56.400 0.058 0.000 0.804 118 E CB -0.201 29.567 29.700 0.113 0.000 0.757 118 E HN 0.507 nan 8.360 nan 0.000 0.448 119 D N 0.305 120.721 120.400 0.026 0.000 2.182 119 D HA -0.138 4.502 4.640 0.000 0.000 0.201 119 D C 1.773 178.041 176.300 -0.054 0.000 0.986 119 D CA 0.951 54.955 54.000 0.006 0.000 0.847 119 D CB 0.013 40.806 40.800 -0.012 0.000 0.942 119 D HN 0.192 nan 8.370 nan 0.000 0.467 120 L N -0.775 120.337 121.223 -0.185 0.000 2.585 120 L HA 0.207 4.547 4.340 0.000 0.000 0.226 120 L C 1.203 178.006 176.870 -0.112 0.000 1.113 120 L CA 0.165 54.714 54.840 -0.485 0.000 0.876 120 L CB 0.011 41.674 42.059 -0.660 0.000 1.072 120 L HN 0.017 nan 8.230 nan 0.000 0.468 121 G N 1.394 110.210 108.800 0.026 0.000 2.323 121 G HA2 -0.295 3.665 3.960 0.000 0.000 0.292 121 G HA3 -0.295 3.665 3.960 0.000 0.000 0.292 121 G C 0.146 175.114 174.900 0.113 0.000 1.040 121 G CA 0.350 45.513 45.100 0.106 0.000 0.942 121 G HN 0.504 nan 8.290 nan 0.000 0.506 122 C N -2.250 117.090 119.300 0.067 0.000 2.973 122 C HA 0.891 5.351 4.460 0.000 0.000 0.329 122 C C 0.596 175.679 174.990 0.155 0.000 1.327 122 C CA -1.912 57.190 59.018 0.140 0.000 1.632 122 C CB 0.952 28.722 27.740 0.049 0.000 2.098 122 C HN 0.488 nan 8.230 nan 0.000 0.469 123 H N 1.207 120.279 119.070 0.003 0.000 2.771 123 H HA 0.202 4.758 4.556 0.000 0.000 0.364 123 H C 1.375 176.694 175.328 -0.015 0.000 1.133 123 H CA -0.287 55.760 56.048 -0.001 0.000 1.423 123 H CB 0.443 30.208 29.762 0.005 0.000 1.425 123 H HN 0.542 nan 8.280 nan 0.000 0.606 124 M N 0.927 120.581 119.600 0.089 0.000 2.213 124 M HA -0.147 4.333 4.480 0.000 0.000 0.263 124 M C 1.113 177.437 176.300 0.040 0.000 1.062 124 M CA 1.145 56.467 55.300 0.037 0.000 1.105 124 M CB -0.367 32.238 32.600 0.007 0.000 1.385 124 M HN 0.622 nan 8.290 nan 0.000 0.417 125 D N 0.986 121.428 120.400 0.070 0.000 2.228 125 D HA -0.149 4.491 4.640 0.000 0.000 0.203 125 D C 1.005 177.315 176.300 0.017 0.000 0.988 125 D CA 1.066 55.091 54.000 0.042 0.000 0.864 125 D CB -0.071 40.760 40.800 0.052 0.000 0.928 125 D HN 0.284 nan 8.370 nan 0.000 0.469 126 D N -0.803 119.609 120.400 0.020 0.000 2.339 126 D HA 0.045 4.685 4.640 0.000 0.000 0.217 126 D C -0.351 175.936 176.300 -0.021 0.000 1.050 126 D CA 0.123 54.117 54.000 -0.009 0.000 0.856 126 D CB 0.759 41.548 40.800 -0.019 0.000 0.922 126 D HN 0.007 nan 8.370 nan 0.000 0.518 127 V N 1.694 121.599 119.914 -0.015 0.000 2.376 127 V HA 0.266 4.386 4.120 0.000 0.000 0.287 127 V C -0.260 175.824 176.094 -0.017 0.000 1.015 127 V CA -0.923 61.362 62.300 -0.026 0.000 0.834 127 V CB 1.672 33.476 31.823 -0.031 0.000 1.001 127 V HN -0.090 nan 8.190 nan 0.000 0.428 128 N N 4.125 122.815 118.700 -0.016 0.000 2.476 128 N HA 0.564 5.304 4.740 0.000 0.000 0.257 128 N C -1.176 174.329 175.510 -0.008 0.000 0.970 128 N CA -0.150 52.894 53.050 -0.010 0.000 0.938 128 N CB 1.845 40.328 38.487 -0.006 0.000 1.144 128 N HN 0.377 nan 8.380 nan 0.000 0.500 129 V N 3.864 123.774 119.914 -0.007 0.000 2.487 129 V HA 0.522 4.642 4.120 0.000 0.000 0.298 129 V C -0.158 175.936 176.094 -0.001 0.000 1.028 129 V CA -0.677 61.621 62.300 -0.003 0.000 0.860 129 V CB 1.582 33.404 31.823 -0.001 0.000 0.991 129 V HN 0.546 nan 8.190 nan 0.000 0.427 130 K N 2.773 123.175 120.400 0.003 0.000 2.395 130 K HA 0.980 5.300 4.320 0.000 0.000 0.245 130 K C -0.863 175.742 176.600 0.007 0.000 1.017 130 K CA -0.863 55.426 56.287 0.003 0.000 0.852 130 K CB 2.653 35.156 32.500 0.005 0.000 1.311 130 K HN 0.765 nan 8.250 nan 0.000 0.452 131 A N 0.430 123.253 122.820 0.006 0.000 2.515 131 A HA 0.752 5.072 4.320 0.000 0.000 0.298 131 A C -1.041 176.545 177.584 0.003 0.000 1.059 131 A CA -0.525 51.516 52.037 0.007 0.000 0.698 131 A CB 2.163 21.171 19.000 0.013 0.000 1.289 131 A HN 0.554 nan 8.150 nan 0.000 0.404 132 T N -0.484 114.071 114.554 0.001 0.000 2.731 132 T HA 0.813 5.163 4.350 0.000 0.000 0.300 132 T C -0.419 174.275 174.700 -0.010 0.000 1.283 132 T CA 0.424 62.522 62.100 -0.003 0.000 1.005 132 T CB 1.605 70.473 68.868 -0.001 0.000 1.420 132 T HN 1.868 nan 8.240 nan 0.000 0.503 133 T N -1.422 113.123 114.554 -0.014 0.000 2.907 133 T HA 0.578 4.928 4.350 0.000 0.000 0.290 133 T C 0.663 175.344 174.700 -0.032 0.000 1.066 133 T CA 0.092 62.177 62.100 -0.024 0.000 1.012 133 T CB 1.274 70.132 68.868 -0.016 0.000 1.184 133 T HN 0.767 nan 8.240 nan 0.000 0.522 134 T N -1.504 113.020 114.554 -0.049 0.000 3.214 134 T HA 0.267 4.618 4.350 0.000 0.000 0.264 134 T C 0.107 174.785 174.700 -0.036 0.000 1.012 134 T CA -0.442 61.626 62.100 -0.053 0.000 0.901 134 T CB -0.787 68.025 68.868 -0.094 0.000 1.070 134 T HN 0.840 nan 8.240 nan 0.000 0.561 135 E N 2.218 122.404 120.200 -0.024 0.000 2.228 135 E HA -0.250 4.100 4.350 0.000 0.000 0.213 135 E C 0.054 176.648 176.600 -0.010 0.000 1.282 135 E CA 0.439 56.831 56.400 -0.013 0.000 0.707 135 E CB -1.261 28.433 29.700 -0.010 0.000 1.150 135 E HN 0.532 nan 8.360 nan 0.000 0.362 136 K N -2.553 117.841 120.400 -0.010 0.000 3.553 136 K HA -0.196 4.124 4.320 0.000 0.000 0.303 136 K C 0.267 176.864 176.600 -0.006 0.000 1.327 136 K CA 1.200 57.486 56.287 -0.000 0.000 0.983 136 K CB -1.399 31.107 32.500 0.010 0.000 1.275 136 K HN 0.389 nan 8.250 nan 0.000 0.453 137 L N 0.588 121.797 121.223 -0.022 0.000 2.360 137 L HA 0.583 4.923 4.340 0.000 0.000 0.271 137 L C 1.299 178.137 176.870 -0.052 0.000 1.057 137 L CA 0.433 55.259 54.840 -0.024 0.000 0.803 137 L CB 1.495 43.540 42.059 -0.023 0.000 1.207 137 L HN 0.356 nan 8.230 nan 0.000 0.445 138 G N 1.298 110.083 108.800 -0.026 0.000 2.796 138 G HA2 -0.335 3.625 3.960 0.000 0.000 0.226 138 G HA3 -0.335 3.625 3.960 0.000 0.000 0.226 138 G C 0.086 174.968 174.900 -0.030 0.000 1.381 138 G CA 0.381 45.461 45.100 -0.034 0.000 0.867 138 G HN 0.863 nan 8.290 nan 0.000 0.552 139 F N -0.580 119.379 119.950 0.014 0.000 2.234 139 F HA 0.045 4.572 4.527 0.000 0.000 0.299 139 F C 2.719 178.519 175.800 0.000 0.000 1.087 139 F CA 2.181 60.184 58.000 0.005 0.000 1.340 139 F CB -1.177 37.817 39.000 -0.010 0.000 1.031 139 F HN 0.797 nan 8.300 nan 0.000 0.500 140 T N -1.889 112.261 114.554 -0.673 0.000 2.777 140 T HA 0.028 4.378 4.350 0.000 0.000 0.266 140 T C 2.259 176.884 174.700 -0.123 0.000 1.040 140 T CA 0.981 62.864 62.100 -0.361 0.000 1.141 140 T CB -1.471 67.130 68.868 -0.444 0.000 0.868 140 T HN 0.396 nan 8.240 nan 0.000 0.444 141 G N 1.279 110.005 108.800 -0.124 0.000 2.422 141 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 141 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 141 G C 1.816 176.728 174.900 0.021 0.000 1.146 141 G CA 0.140 45.216 45.100 -0.039 0.000 0.769 141 G HN 0.498 nan 8.290 nan 0.000 0.547 142 R N -0.001 120.526 120.500 0.045 0.000 2.313 142 R HA 0.182 4.522 4.340 0.000 0.000 0.199 142 R C 1.711 178.093 176.300 0.138 0.000 0.958 142 R CA 0.462 56.614 56.100 0.087 0.000 1.047 142 R CB 0.051 30.410 30.300 0.097 0.000 0.955 142 R HN 0.394 nan 8.270 nan 0.000 0.481 143 G N 1.282 110.180 108.800 0.164 0.000 2.143 143 G HA2 -0.305 3.655 3.960 0.000 0.000 0.248 143 G HA3 -0.305 3.655 3.960 0.000 0.000 0.248 143 G C 0.490 175.635 174.900 0.408 0.000 0.991 143 G CA 0.460 45.735 45.100 0.293 0.000 0.689 143 G HN 0.438 nan 8.290 nan 0.000 0.522 144 E N -0.516 119.842 120.200 0.262 0.000 2.216 144 E HA 0.370 4.720 4.350 0.000 0.000 0.192 144 E C 1.587 178.155 176.600 -0.054 0.000 0.988 144 E CA 0.800 57.323 56.400 0.205 0.000 0.834 144 E CB 0.201 30.010 29.700 0.182 0.000 0.772 144 E HN 0.920 nan 8.360 nan 0.000 0.479 145 G N 0.246 108.914 108.800 -0.219 0.000 2.427 145 G HA2 0.415 4.375 3.960 0.000 0.000 0.306 145 G HA3 0.415 4.375 3.960 0.000 0.000 0.306 145 G C -1.936 172.723 174.900 -0.401 0.000 1.280 145 G CA -0.816 43.834 45.100 -0.751 0.000 0.837 145 G HN 0.084 nan 8.290 nan 0.000 0.482 146 I N -0.261 120.125 120.570 -0.306 0.000 2.582 146 I HA 0.820 4.990 4.170 0.000 0.000 0.292 146 I C -0.177 175.908 176.117 -0.054 0.000 1.066 146 I CA -0.937 60.292 61.300 -0.118 0.000 1.053 146 I CB 1.816 39.782 38.000 -0.057 0.000 1.241 146 I HN 1.076 nan 8.210 nan 0.000 0.421 147 A N 5.898 128.682 122.820 -0.060 0.000 2.346 147 A HA 0.879 5.199 4.320 0.000 0.000 0.313 147 A C -1.492 176.012 177.584 -0.133 0.000 1.140 147 A CA -0.555 51.406 52.037 -0.126 0.000 0.826 147 A CB 1.646 20.651 19.000 0.008 0.000 1.332 147 A HN 0.885 nan 8.150 nan 0.000 0.457 148 C N 0.329 119.482 119.300 -0.244 0.000 2.811 148 C HA 0.664 5.124 4.460 0.000 0.000 0.352 148 C C -1.538 173.423 174.990 -0.050 0.000 1.098 148 C CA -0.495 58.458 59.018 -0.107 0.000 1.295 148 C CB 0.977 28.655 27.740 -0.103 0.000 1.758 148 C HN 0.870 nan 8.230 nan 0.000 0.488 149 E N 2.648 122.901 120.200 0.088 0.000 2.183 149 E HA 0.725 5.075 4.350 0.000 0.000 0.271 149 E C -0.506 176.117 176.600 0.038 0.000 0.919 149 E CA -0.189 56.301 56.400 0.151 0.000 0.781 149 E CB 2.145 31.981 29.700 0.227 0.000 1.140 149 E HN 0.915 nan 8.360 nan 0.000 0.402 150 A N 1.782 124.576 122.820 -0.043 0.000 2.498 150 A HA 0.731 5.051 4.320 0.000 0.000 0.298 150 A C -0.779 176.795 177.584 -0.016 0.000 1.075 150 A CA -0.713 51.306 52.037 -0.030 0.000 0.714 150 A CB 1.454 20.427 19.000 -0.046 0.000 1.299 150 A HN 0.331 nan 8.150 nan 0.000 0.407 151 V N -2.005 117.926 119.914 0.027 0.000 2.876 151 V HA 1.008 5.128 4.120 0.000 0.000 0.312 151 V C -0.187 175.920 176.094 0.022 0.000 1.085 151 V CA -0.331 62.002 62.300 0.055 0.000 0.945 151 V CB 1.131 33.008 31.823 0.090 0.000 1.017 151 V HN 2.194 nan 8.190 nan 0.000 0.428 152 A N 3.328 126.162 122.820 0.024 0.000 2.475 152 A HA 0.942 5.262 4.320 0.000 0.000 0.301 152 A C -1.649 175.947 177.584 0.020 0.000 1.059 152 A CA -0.674 51.367 52.037 0.008 0.000 0.710 152 A CB 1.933 20.929 19.000 -0.006 0.000 1.288 152 A HN 1.352 nan 8.150 nan 0.000 0.408 153 L N 1.771 123.007 121.223 0.022 0.000 2.381 153 L HA 0.702 5.043 4.340 0.000 0.000 0.274 153 L C -1.075 175.831 176.870 0.060 0.000 0.988 153 L CA -0.195 54.667 54.840 0.036 0.000 0.824 153 L CB 1.355 43.433 42.059 0.032 0.000 1.263 153 L HN 0.696 nan 8.230 nan 0.000 0.410 154 L N 4.920 126.190 121.223 0.078 0.000 2.322 154 L HA 0.604 4.944 4.340 0.000 0.000 0.269 154 L C -0.700 176.281 176.870 0.184 0.000 1.012 154 L CA -0.851 54.077 54.840 0.146 0.000 0.815 154 L CB 2.093 44.210 42.059 0.096 0.000 1.295 154 L HN 0.463 nan 8.230 nan 0.000 0.438 155 I N 1.801 122.507 120.570 0.226 0.000 2.354 155 I HA 0.350 4.520 4.170 0.000 0.000 0.292 155 I C -0.018 176.223 176.117 0.207 0.000 0.989 155 I CA -0.318 61.089 61.300 0.179 0.000 1.188 155 I CB 1.555 39.623 38.000 0.113 0.000 1.342 155 I HN 0.529 nan 8.210 nan 0.000 0.457 156 K N 0.000 120.481 120.400 0.135 0.000 2.780 156 K HA 0.000 4.320 4.320 0.000 0.000 0.191 156 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 156 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543