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 1g82_1_A DATA FIRST_RESID 52 DATA SEQUENCE TDLDHLKGIL RRRQLYCRTG FHLEIFPNGT IQGTRKDHSR FGILEFISIA DATA SEQUENCE VGLVSIRGVD SGLYLGMNEK GELYGSEKLT QECVFREQFE ENWYNTYSSN DATA SEQUENCE LYKHVDTGRR YYVALNKDGT PREGTRTKRH QKFTHFLPRP VDPDKVPELY DATA SEQUENCE KDILSQS 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 52 T HA 0.000 nan 4.350 nan 0.000 0.228 52 T C 0.000 174.726 174.700 0.043 0.000 1.109 52 T CA 0.000 62.113 62.100 0.022 0.000 1.349 52 T CB 0.000 68.888 68.868 0.034 0.000 0.612 53 D N 3.130 123.543 120.400 0.021 0.000 2.133 53 D HA -0.125 4.515 4.640 0.000 0.000 0.192 53 D C 2.059 178.407 176.300 0.080 0.000 1.001 53 D CA 1.330 55.353 54.000 0.039 0.000 0.844 53 D CB 0.042 40.849 40.800 0.012 0.000 0.944 53 D HN 0.459 nan 8.370 nan 0.000 0.447 54 L N 1.269 122.523 121.223 0.052 0.000 1.971 54 L HA -0.226 4.114 4.340 0.000 0.000 0.215 54 L C 1.553 178.453 176.870 0.050 0.000 1.072 54 L CA 2.041 56.908 54.840 0.044 0.000 0.758 54 L CB -0.478 41.599 42.059 0.030 0.000 0.889 54 L HN -0.165 nan 8.230 nan 0.000 0.433 55 D N -2.100 118.336 120.400 0.059 0.000 2.178 55 D HA -0.198 4.442 4.640 0.000 0.000 0.202 55 D C 2.075 178.406 176.300 0.052 0.000 0.974 55 D CA 1.101 55.132 54.000 0.051 0.000 0.841 55 D CB -0.113 40.720 40.800 0.055 0.000 0.953 55 D HN 0.464 nan 8.370 nan 0.000 0.478 56 H N 0.082 119.154 119.070 0.004 0.000 2.389 56 H HA -0.065 4.491 4.556 0.000 0.000 0.299 56 H C 2.053 177.380 175.328 -0.001 0.000 1.081 56 H CA 0.784 56.832 56.048 -0.001 0.000 1.345 56 H CB -0.059 29.694 29.762 -0.015 0.000 1.393 56 H HN 0.133 nan 8.280 nan 0.000 0.520 57 L N 1.641 122.888 121.223 0.041 0.000 2.093 57 L HA -0.111 4.229 4.340 0.000 0.000 0.208 57 L C 2.256 179.101 176.870 -0.041 0.000 1.085 57 L CA 1.606 56.449 54.840 0.004 0.000 0.755 57 L CB -0.407 41.678 42.059 0.044 0.000 0.904 57 L HN 0.031 nan 8.230 nan 0.000 0.435 58 K N -0.670 119.715 120.400 -0.026 0.000 2.147 58 K HA -0.069 4.251 4.320 0.000 0.000 0.205 58 K C 1.977 178.554 176.600 -0.038 0.000 1.049 58 K CA 1.060 57.335 56.287 -0.019 0.000 0.936 58 K CB -0.593 31.907 32.500 0.001 0.000 0.722 58 K HN 0.551 nan 8.250 nan 0.000 0.446 59 G N 1.180 109.928 108.800 -0.087 0.000 2.408 59 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 59 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 59 G C 1.456 176.285 174.900 -0.119 0.000 1.150 59 G CA 0.417 45.452 45.100 -0.109 0.000 0.776 59 G HN 0.143 nan 8.290 nan 0.000 0.542 60 I N 0.437 120.916 120.570 -0.153 0.000 2.394 60 I HA -0.063 4.107 4.170 0.000 0.000 0.251 60 I C 2.407 178.497 176.117 -0.046 0.000 1.136 60 I CA 0.483 61.724 61.300 -0.098 0.000 1.425 60 I CB -0.059 37.894 38.000 -0.079 0.000 1.079 60 I HN 0.126 nan 8.210 nan 0.000 0.425 61 L N 0.441 121.642 121.223 -0.037 0.000 2.353 61 L HA -0.129 4.211 4.340 0.000 0.000 0.220 61 L C 1.688 178.545 176.870 -0.021 0.000 1.133 61 L CA 0.848 55.675 54.840 -0.023 0.000 0.798 61 L CB -0.452 41.597 42.059 -0.016 0.000 0.922 61 L HN 0.225 nan 8.230 nan 0.000 0.445 62 R N 0.040 120.533 120.500 -0.011 0.000 2.552 62 R HA 0.208 4.548 4.340 0.000 0.000 0.314 62 R C -0.022 176.296 176.300 0.029 0.000 1.041 62 R CA -0.177 55.933 56.100 0.016 0.000 1.076 62 R CB -0.083 30.261 30.300 0.074 0.000 1.290 62 R HN 0.182 nan 8.270 nan 0.000 0.563 63 R N 1.885 122.383 120.500 -0.004 0.000 2.543 63 R HA 0.277 4.617 4.340 0.000 0.000 0.277 63 R C 0.343 176.619 176.300 -0.039 0.000 1.074 63 R CA 0.021 56.123 56.100 0.005 0.000 1.076 63 R CB 0.862 31.156 30.300 -0.009 0.000 0.993 63 R HN -0.022 nan 8.270 nan 0.000 0.459 64 R N 1.547 122.038 120.500 -0.015 0.000 2.752 64 R HA 0.321 4.661 4.340 0.000 0.000 0.271 64 R C -0.672 175.623 176.300 -0.007 0.000 1.026 64 R CA -0.881 55.168 56.100 -0.086 0.000 0.901 64 R CB 1.587 31.701 30.300 -0.309 0.000 1.243 64 R HN 0.588 nan 8.270 nan 0.000 0.463 65 Q N 0.754 120.538 119.800 -0.026 0.000 2.387 65 Q HA 0.583 4.923 4.340 0.000 0.000 0.273 65 Q C -0.649 175.475 176.000 0.207 0.000 1.089 65 Q CA -0.866 54.972 55.803 0.058 0.000 0.824 65 Q CB 2.731 31.415 28.738 -0.090 0.000 1.367 65 Q HN 0.290 nan 8.270 nan 0.000 0.443 66 L N 2.739 124.159 121.223 0.327 0.000 2.301 66 L HA 0.358 4.698 4.340 0.000 0.000 0.278 66 L C -1.389 175.797 176.870 0.527 0.000 1.022 66 L CA -0.780 54.297 54.840 0.397 0.000 0.854 66 L CB 0.596 42.816 42.059 0.268 0.000 1.226 66 L HN 0.645 nan 8.230 nan 0.000 0.429 67 Y N 4.056 124.521 120.300 0.275 0.000 2.383 67 Y HA 0.202 4.752 4.550 0.000 0.000 0.344 67 Y C 0.133 176.078 175.900 0.075 0.000 0.986 67 Y CA -0.414 57.676 58.100 -0.015 0.000 1.175 67 Y CB 1.006 39.360 38.460 -0.177 0.000 1.152 67 Y HN 0.574 nan 8.280 nan 0.000 0.511 68 C N 7.488 126.424 119.300 -0.608 0.000 2.536 68 C HA 0.276 4.736 4.460 0.000 0.000 0.396 68 C C 1.998 176.454 174.990 -0.890 0.000 1.279 68 C CA -0.548 57.935 59.018 -0.892 0.000 2.148 68 C CB 0.141 27.335 27.740 -0.910 0.000 2.584 68 C HN 1.132 nan 8.230 nan 0.000 0.579 69 R N 1.569 121.735 120.500 -0.557 0.000 2.185 69 R HA -0.127 4.213 4.340 0.000 0.000 0.247 69 R C 2.038 178.118 176.300 -0.368 0.000 1.159 69 R CA 2.456 58.274 56.100 -0.470 0.000 0.988 69 R CB -0.334 29.625 30.300 -0.568 0.000 0.871 69 R HN 0.957 nan 8.270 nan 0.000 0.458 70 T N -4.008 110.360 114.554 -0.310 0.000 3.160 70 T HA 0.210 4.560 4.350 0.000 0.000 0.257 70 T C 1.274 175.911 174.700 -0.106 0.000 1.147 70 T CA 0.488 62.529 62.100 -0.099 0.000 1.064 70 T CB 0.373 69.304 68.868 0.105 0.000 0.949 70 T HN 0.396 nan 8.240 nan 0.000 0.526 71 G N 0.306 108.883 108.800 -0.372 0.000 2.192 71 G HA2 -0.075 3.885 3.960 0.000 0.000 0.193 71 G HA3 -0.075 3.885 3.960 0.000 0.000 0.193 71 G C -0.227 174.293 174.900 -0.633 0.000 0.999 71 G CA -0.578 44.233 45.100 -0.482 0.000 0.659 71 G HN 0.518 nan 8.290 nan 0.000 0.503 72 F N 0.504 120.294 119.950 -0.267 0.000 2.563 72 F HA 0.728 5.255 4.527 -0.000 0.000 0.316 72 F C 0.371 176.120 175.800 -0.085 0.000 1.076 72 F CA -1.128 56.828 58.000 -0.074 0.000 0.921 72 F CB 1.433 40.433 39.000 -0.000 0.000 1.209 72 F HN 0.021 nan 8.300 nan 0.000 0.462 73 H N 1.502 120.794 119.070 0.369 0.000 2.487 73 H HA 0.430 4.986 4.556 0.000 0.000 0.333 73 H C -0.648 174.835 175.328 0.259 0.000 1.114 73 H CA -0.727 55.506 56.048 0.308 0.000 1.310 73 H CB 1.444 31.348 29.762 0.236 0.000 1.462 73 H HN 0.495 nan 8.280 nan 0.000 0.516 74 L N 2.689 124.126 121.223 0.357 0.000 2.410 74 L HA 0.113 4.453 4.340 0.000 0.000 0.273 74 L C -0.294 176.630 176.870 0.090 0.000 1.144 74 L CA 0.440 55.397 54.840 0.196 0.000 0.863 74 L CB 0.144 42.254 42.059 0.085 0.000 1.140 74 L HN 0.672 nan 8.230 nan 0.000 0.463 75 E N 5.457 125.671 120.200 0.022 0.000 2.199 75 E HA 0.442 4.792 4.350 0.000 0.000 0.269 75 E C -1.012 175.450 176.600 -0.230 0.000 0.899 75 E CA -0.465 55.843 56.400 -0.153 0.000 0.772 75 E CB 1.977 31.501 29.700 -0.293 0.000 1.155 75 E HN 0.508 nan 8.360 nan 0.000 0.408 76 I N 3.990 124.405 120.570 -0.258 0.000 2.371 76 I HA 0.260 4.430 4.170 0.000 0.000 0.282 76 I C -0.668 175.260 176.117 -0.315 0.000 1.031 76 I CA -0.489 60.691 61.300 -0.200 0.000 1.180 76 I CB 0.282 38.203 38.000 -0.132 0.000 1.336 76 I HN 0.349 nan 8.210 nan 0.000 0.467 77 F N 7.339 127.165 119.950 -0.207 0.000 2.380 77 F HA 0.307 4.834 4.527 -0.000 0.000 0.325 77 F C -1.254 174.356 175.800 -0.316 0.000 1.136 77 F CA -1.701 56.008 58.000 -0.484 0.000 1.171 77 F CB 0.186 38.921 39.000 -0.442 0.000 1.230 77 F HN 0.307 nan 8.300 nan 0.000 0.554 78 P HA -0.148 nan 4.420 nan 0.000 0.220 78 P C 0.688 177.985 177.300 -0.005 0.000 1.148 78 P CA 1.269 64.347 63.100 -0.037 0.000 0.803 78 P CB -0.057 31.638 31.700 -0.008 0.000 0.782 79 N N -0.865 117.825 118.700 -0.016 0.000 2.521 79 N HA 0.034 4.774 4.740 0.000 0.000 0.188 79 N C 1.258 176.785 175.510 0.027 0.000 1.146 79 N CA 1.010 54.056 53.050 -0.007 0.000 0.893 79 N CB -1.063 37.396 38.487 -0.046 0.000 0.975 79 N HN 0.207 nan 8.380 nan 0.000 0.451 80 G N -1.942 106.892 108.800 0.057 0.000 2.213 80 G HA2 -0.259 3.701 3.960 0.000 0.000 0.236 80 G HA3 -0.259 3.701 3.960 0.000 0.000 0.236 80 G C 0.188 175.158 174.900 0.117 0.000 0.991 80 G CA 0.317 45.475 45.100 0.097 0.000 0.629 80 G HN 0.503 nan 8.290 nan 0.000 0.517 81 T N 2.140 116.753 114.554 0.098 0.000 2.913 81 T HA 0.567 4.917 4.350 0.000 0.000 0.297 81 T C 0.218 175.034 174.700 0.192 0.000 1.029 81 T CA 0.230 62.395 62.100 0.108 0.000 1.104 81 T CB 0.816 69.701 68.868 0.028 0.000 0.964 81 T HN 0.217 nan 8.240 nan 0.000 0.532 82 I N 3.106 123.765 120.570 0.149 0.000 2.509 82 I HA 0.486 4.656 4.170 0.000 0.000 0.293 82 I C 0.106 176.310 176.117 0.144 0.000 1.020 82 I CA -0.548 60.826 61.300 0.122 0.000 1.088 82 I CB 1.744 39.774 38.000 0.050 0.000 1.267 82 I HN 0.660 nan 8.210 nan 0.000 0.430 83 Q N 2.141 122.048 119.800 0.178 0.000 2.648 83 Q HA 0.722 5.062 4.340 0.000 0.000 0.300 83 Q C -1.026 175.062 176.000 0.146 0.000 0.954 83 Q CA -0.826 55.087 55.803 0.182 0.000 0.757 83 Q CB 3.341 32.313 28.738 0.392 0.000 1.482 83 Q HN 0.860 nan 8.270 nan 0.000 0.437 84 G N -0.122 108.733 108.800 0.091 0.000 2.482 84 G HA2 0.606 4.566 3.960 0.000 0.000 0.317 84 G HA3 0.606 4.566 3.960 0.000 0.000 0.317 84 G C -1.425 173.669 174.900 0.323 0.000 1.241 84 G CA -0.210 44.978 45.100 0.147 0.000 0.967 84 G HN 0.317 nan 8.290 nan 0.000 0.482 85 T N -0.308 114.544 114.554 0.495 0.000 2.952 85 T HA 0.346 4.696 4.350 0.000 0.000 0.305 85 T C 1.046 176.026 174.700 0.465 0.000 1.064 85 T CA -0.647 61.754 62.100 0.502 0.000 1.008 85 T CB 1.472 70.545 68.868 0.341 0.000 1.078 85 T HN 0.443 nan 8.240 nan 0.000 0.459 86 R N 1.434 122.110 120.500 0.293 0.000 2.237 86 R HA 0.085 4.425 4.340 0.000 0.000 0.219 86 R C 0.578 177.014 176.300 0.227 0.000 1.080 86 R CA 0.507 56.677 56.100 0.117 0.000 0.995 86 R CB 0.086 30.368 30.300 -0.030 0.000 0.875 86 R HN 0.331 nan 8.270 nan 0.000 0.462 87 K N 1.625 122.161 120.400 0.226 0.000 2.237 87 K HA 0.040 4.360 4.320 0.000 0.000 0.270 87 K C -0.307 176.349 176.600 0.093 0.000 1.015 87 K CA -0.261 56.116 56.287 0.150 0.000 0.949 87 K CB 0.724 33.295 32.500 0.117 0.000 0.976 87 K HN -0.109 nan 8.250 nan 0.000 0.472 88 D N -0.173 120.248 120.400 0.036 0.000 2.264 88 D HA 0.083 4.723 4.640 0.000 0.000 0.249 88 D C -0.294 175.990 176.300 -0.027 0.000 1.070 88 D CA 0.131 54.075 54.000 -0.093 0.000 0.912 88 D CB 0.338 41.160 40.800 0.037 0.000 1.193 88 D HN 0.559 nan 8.370 nan 0.000 0.427 89 H N -0.212 118.721 119.070 -0.229 0.000 2.690 89 H HA -0.187 4.369 4.556 0.000 0.000 0.309 89 H C -0.074 175.181 175.328 -0.122 0.000 1.138 89 H CA 0.887 56.843 56.048 -0.154 0.000 1.142 89 H CB -1.420 28.279 29.762 -0.105 0.000 1.410 89 H HN 0.318 nan 8.280 nan 0.000 0.409 90 S N -0.755 114.925 115.700 -0.033 0.000 2.572 90 S HA 0.068 4.538 4.470 0.000 0.000 0.279 90 S C 1.593 176.134 174.600 -0.099 0.000 1.341 90 S CA -0.143 58.043 58.200 -0.024 0.000 1.043 90 S CB 1.867 65.084 63.200 0.029 0.000 0.887 90 S HN 0.605 nan 8.310 nan 0.000 0.516 91 R N 0.678 121.058 120.500 -0.200 0.000 2.105 91 R HA -0.098 4.242 4.340 0.000 0.000 0.239 91 R C 0.833 176.819 176.300 -0.524 0.000 1.135 91 R CA 1.764 57.600 56.100 -0.438 0.000 0.967 91 R CB -0.331 29.529 30.300 -0.733 0.000 0.861 91 R HN 0.769 nan 8.270 nan 0.000 0.442 92 F N -1.260 118.609 119.950 -0.135 0.000 2.727 92 F HA 0.304 4.831 4.527 0.000 0.000 0.302 92 F C 1.881 177.539 175.800 -0.236 0.000 1.097 92 F CA 0.397 58.235 58.000 -0.269 0.000 1.330 92 F CB 0.517 39.154 39.000 -0.606 0.000 1.084 92 F HN 0.104 nan 8.300 nan 0.000 0.578 93 G N 0.023 108.806 108.800 -0.029 0.000 3.042 93 G HA2 0.164 4.124 3.960 0.000 0.000 0.212 93 G HA3 0.164 4.124 3.960 0.000 0.000 0.212 93 G C 0.632 175.509 174.900 -0.038 0.000 1.166 93 G CA -0.076 45.014 45.100 -0.016 0.000 0.767 93 G HN 0.174 nan 8.290 nan 0.000 0.546 94 I N 1.587 122.126 120.570 -0.051 0.000 2.371 94 I HA 0.344 4.514 4.170 0.000 0.000 0.290 94 I C -0.180 175.929 176.117 -0.012 0.000 1.028 94 I CA -0.090 61.186 61.300 -0.039 0.000 1.345 94 I CB 1.211 39.188 38.000 -0.037 0.000 1.407 94 I HN -0.089 nan 8.210 nan 0.000 0.501 95 L N 5.831 127.068 121.223 0.023 0.000 2.303 95 L HA 0.607 4.947 4.340 0.000 0.000 0.256 95 L C -0.507 176.429 176.870 0.109 0.000 1.034 95 L CA -0.837 54.033 54.840 0.050 0.000 0.832 95 L CB 2.123 44.241 42.059 0.098 0.000 1.403 95 L HN 0.482 nan 8.230 nan 0.000 0.419 96 E N 0.741 120.999 120.200 0.097 0.000 2.218 96 E HA 0.419 4.769 4.350 0.000 0.000 0.263 96 E C -1.800 174.916 176.600 0.193 0.000 0.879 96 E CA -0.625 55.854 56.400 0.132 0.000 0.762 96 E CB 1.481 31.196 29.700 0.024 0.000 1.166 96 E HN 0.280 nan 8.360 nan 0.000 0.415 97 F N 4.092 124.038 119.950 -0.006 0.000 2.404 97 F HA 0.405 4.932 4.527 -0.000 0.000 0.345 97 F C 0.261 176.087 175.800 0.043 0.000 1.110 97 F CA -0.380 57.635 58.000 0.024 0.000 1.130 97 F CB 0.767 39.788 39.000 0.035 0.000 1.129 97 F HN 0.371 nan 8.300 nan 0.000 0.500 98 I N 2.330 122.980 120.570 0.133 0.000 2.406 98 I HA 0.190 4.360 4.170 0.000 0.000 0.290 98 I C -0.175 176.011 176.117 0.116 0.000 0.999 98 I CA -0.580 60.790 61.300 0.117 0.000 1.124 98 I CB 1.865 39.921 38.000 0.093 0.000 1.289 98 I HN 0.442 nan 8.210 nan 0.000 0.441 99 S N 6.401 122.171 115.700 0.117 0.000 2.448 99 S HA 0.322 4.792 4.470 0.000 0.000 0.279 99 S C 1.155 175.796 174.600 0.068 0.000 1.195 99 S CA -0.501 57.763 58.200 0.108 0.000 1.051 99 S CB 0.279 63.540 63.200 0.101 0.000 0.948 99 S HN 0.486 nan 8.310 nan 0.000 0.493 100 I N 3.510 124.116 120.570 0.059 0.000 2.585 100 I HA 0.311 4.481 4.170 0.000 0.000 0.254 100 I C 1.257 177.386 176.117 0.020 0.000 1.129 100 I CA 0.771 62.087 61.300 0.026 0.000 1.455 100 I CB -1.054 36.950 38.000 0.008 0.000 1.111 100 I HN 0.772 nan 8.210 nan 0.000 0.433 101 A N -0.318 122.521 122.820 0.032 0.000 2.438 101 A HA 0.472 4.792 4.320 0.000 0.000 0.301 101 A C -1.063 176.544 177.584 0.038 0.000 1.101 101 A CA -0.521 51.531 52.037 0.025 0.000 0.621 101 A CB 0.354 19.358 19.000 0.008 0.000 1.350 101 A HN -0.225 nan 8.150 nan 0.000 0.496 102 V N 1.256 121.190 119.914 0.033 0.000 2.540 102 V HA 0.417 4.537 4.120 0.000 0.000 0.297 102 V C 1.656 177.778 176.094 0.046 0.000 1.024 102 V CA 1.975 64.301 62.300 0.043 0.000 1.105 102 V CB 0.088 31.930 31.823 0.033 0.000 0.938 102 V HN 2.564 nan 8.190 nan 0.000 0.482 103 G N 4.219 113.058 108.800 0.065 0.000 2.179 103 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 103 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 103 G C -0.153 174.791 174.900 0.073 0.000 0.977 103 G CA 0.285 45.425 45.100 0.067 0.000 0.641 103 G HN 0.584 nan 8.290 nan 0.000 0.533 104 L N 0.045 121.314 121.223 0.077 0.000 2.381 104 L HA 0.855 5.195 4.340 0.000 0.000 0.268 104 L C 0.313 177.253 176.870 0.116 0.000 0.997 104 L CA -1.334 53.556 54.840 0.083 0.000 0.818 104 L CB 2.281 44.358 42.059 0.031 0.000 1.310 104 L HN 0.372 nan 8.230 nan 0.000 0.416 105 V N -1.321 118.688 119.914 0.158 0.000 3.181 105 V HA 0.772 4.892 4.120 0.000 0.000 0.308 105 V C -0.536 175.634 176.094 0.127 0.000 1.214 105 V CA -0.495 61.892 62.300 0.145 0.000 1.053 105 V CB 2.069 34.007 31.823 0.191 0.000 1.069 105 V HN 0.704 nan 8.190 nan 0.000 0.441 106 S N 1.058 116.787 115.700 0.048 0.000 2.566 106 S HA 0.851 5.321 4.470 0.000 0.000 0.298 106 S C -0.748 173.764 174.600 -0.148 0.000 1.083 106 S CA -0.586 57.637 58.200 0.039 0.000 0.978 106 S CB 1.520 64.757 63.200 0.061 0.000 1.073 106 S HN 0.728 nan 8.310 nan 0.000 0.491 107 I N 1.858 122.320 120.570 -0.179 0.000 2.478 107 I HA 0.475 4.645 4.170 0.000 0.000 0.287 107 I C -0.271 175.755 176.117 -0.153 0.000 1.042 107 I CA -0.456 60.618 61.300 -0.376 0.000 1.067 107 I CB 1.842 39.459 38.000 -0.637 0.000 1.233 107 I HN 0.332 nan 8.210 nan 0.000 0.431 108 R N 3.854 124.257 120.500 -0.161 0.000 2.437 108 R HA 0.574 4.914 4.340 0.000 0.000 0.310 108 R C -0.072 176.116 176.300 -0.187 0.000 0.955 108 R CA -0.591 55.355 56.100 -0.257 0.000 0.851 108 R CB 1.872 31.982 30.300 -0.317 0.000 1.161 108 R HN 0.825 nan 8.270 nan 0.000 0.446 109 G N 2.304 110.993 108.800 -0.184 0.000 2.354 109 G HA2 0.133 4.093 3.960 0.000 0.000 0.266 109 G HA3 0.133 4.093 3.960 0.000 0.000 0.266 109 G C 0.925 175.775 174.900 -0.083 0.000 1.242 109 G CA -0.577 44.463 45.100 -0.098 0.000 0.923 109 G HN 0.498 nan 8.290 nan 0.000 0.476 110 V N 2.888 122.775 119.914 -0.046 0.000 2.261 110 V HA -0.198 3.922 4.120 0.000 0.000 0.246 110 V C 2.443 178.533 176.094 -0.006 0.000 1.047 110 V CA 2.474 64.753 62.300 -0.034 0.000 1.015 110 V CB -0.502 31.307 31.823 -0.023 0.000 0.642 110 V HN 0.808 nan 8.190 nan 0.000 0.446 111 D N -0.159 120.253 120.400 0.020 0.000 2.097 111 D HA -0.145 4.495 4.640 0.000 0.000 0.197 111 D C 2.327 178.714 176.300 0.146 0.000 0.984 111 D CA 1.460 55.498 54.000 0.065 0.000 0.826 111 D CB -0.065 40.754 40.800 0.031 0.000 0.973 111 D HN 0.510 nan 8.370 nan 0.000 0.460 112 S N -1.207 114.601 115.700 0.180 0.000 2.428 112 S HA 0.059 4.529 4.470 0.000 0.000 0.230 112 S C 2.007 176.617 174.600 0.016 0.000 1.014 112 S CA 1.268 59.534 58.200 0.110 0.000 0.957 112 S CB -0.109 63.113 63.200 0.038 0.000 0.784 112 S HN 0.460 nan 8.310 nan 0.000 0.499 113 G N 0.691 109.462 108.800 -0.047 0.000 2.205 113 G HA2 -0.236 3.724 3.960 0.000 0.000 0.261 113 G HA3 -0.236 3.724 3.960 0.000 0.000 0.261 113 G C -0.012 174.738 174.900 -0.251 0.000 0.980 113 G CA 0.434 45.462 45.100 -0.120 0.000 0.632 113 G HN 0.598 nan 8.290 nan 0.000 0.533 114 L N 0.320 121.426 121.223 -0.195 0.000 2.350 114 L HA 0.603 4.943 4.340 0.000 0.000 0.275 114 L C 0.498 177.171 176.870 -0.329 0.000 1.099 114 L CA -1.343 53.382 54.840 -0.192 0.000 0.808 114 L CB 0.568 42.598 42.059 -0.049 0.000 1.149 114 L HN 0.081 nan 8.230 nan 0.000 0.442 115 Y N 1.909 122.182 120.300 -0.044 0.000 2.304 115 Y HA 0.260 4.810 4.550 0.000 0.000 0.328 115 Y C 0.206 176.029 175.900 -0.129 0.000 1.123 115 Y CA -0.622 57.434 58.100 -0.075 0.000 1.218 115 Y CB 0.937 39.366 38.460 -0.052 0.000 1.207 115 Y HN 0.335 nan 8.280 nan 0.000 0.495 116 L N 3.323 124.547 121.223 0.003 0.000 2.462 116 L HA 0.479 4.819 4.340 0.000 0.000 0.272 116 L C 0.359 177.243 176.870 0.025 0.000 1.166 116 L CA 0.478 55.259 54.840 -0.098 0.000 0.880 116 L CB -0.211 41.692 42.059 -0.261 0.000 1.142 116 L HN 0.742 nan 8.230 nan 0.000 0.473 117 G N 5.153 113.788 108.800 -0.274 0.000 2.574 117 G HA2 0.600 4.560 3.960 0.000 0.000 0.299 117 G HA3 0.600 4.560 3.960 0.000 0.000 0.299 117 G C -1.512 173.299 174.900 -0.148 0.000 1.298 117 G CA -0.714 44.145 45.100 -0.402 0.000 0.952 117 G HN 0.625 nan 8.290 nan 0.000 0.477 118 M N 2.431 122.136 119.600 0.175 0.000 2.197 118 M HA 0.289 4.769 4.480 0.000 0.000 0.301 118 M C -0.683 175.918 176.300 0.502 0.000 0.987 118 M CA -0.960 54.557 55.300 0.362 0.000 0.921 118 M CB 1.625 34.449 32.600 0.373 0.000 1.569 118 M HN 0.755 nan 8.290 nan 0.000 0.431 119 N N 2.546 121.536 118.700 0.484 0.000 2.379 119 N HA 0.065 4.805 4.740 0.000 0.000 0.260 119 N C 0.317 175.782 175.510 -0.074 0.000 1.254 119 N CA -0.195 53.015 53.050 0.266 0.000 0.958 119 N CB 0.406 38.911 38.487 0.030 0.000 1.208 119 N HN 0.769 nan 8.380 nan 0.000 0.532 120 E N -0.501 119.406 120.200 -0.488 0.000 2.267 120 E HA -0.165 4.185 4.350 0.000 0.000 0.197 120 E C 0.378 176.725 176.600 -0.422 0.000 0.998 120 E CA 1.124 56.902 56.400 -1.036 0.000 0.830 120 E CB 0.010 29.275 29.700 -0.725 0.000 0.751 120 E HN 0.579 nan 8.360 nan 0.000 0.491 121 K N -0.895 119.370 120.400 -0.225 0.000 2.437 121 K HA 0.142 4.462 4.320 0.000 0.000 0.198 121 K C 0.768 177.273 176.600 -0.157 0.000 1.024 121 K CA 0.394 56.588 56.287 -0.155 0.000 1.148 121 K CB 0.612 33.042 32.500 -0.116 0.000 0.860 121 K HN 0.256 nan 8.250 nan 0.000 0.515 122 G N 1.690 110.427 108.800 -0.105 0.000 2.155 122 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 122 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 122 G C -0.394 174.501 174.900 -0.008 0.000 0.983 122 G CA 0.051 45.091 45.100 -0.099 0.000 0.676 122 G HN 0.419 nan 8.290 nan 0.000 0.528 123 E N -0.073 120.151 120.200 0.039 0.000 2.227 123 E HA 0.512 4.862 4.350 0.000 0.000 0.282 123 E C 0.748 177.467 176.600 0.199 0.000 1.015 123 E CA -0.695 55.747 56.400 0.071 0.000 0.823 123 E CB 1.175 30.895 29.700 0.035 0.000 1.081 123 E HN 0.338 nan 8.360 nan 0.000 0.396 124 L N 3.918 125.232 121.223 0.151 0.000 2.417 124 L HA 0.271 4.611 4.340 0.000 0.000 0.268 124 L C -0.247 176.771 176.870 0.246 0.000 1.158 124 L CA -0.161 54.773 54.840 0.157 0.000 0.819 124 L CB -0.225 41.864 42.059 0.050 0.000 1.112 124 L HN 0.583 nan 8.230 nan 0.000 0.458 125 Y N -0.149 120.190 120.300 0.066 0.000 2.689 125 Y HA 0.724 5.274 4.550 -0.000 0.000 0.333 125 Y C -0.312 175.625 175.900 0.062 0.000 1.208 125 Y CA -1.516 56.616 58.100 0.053 0.000 1.055 125 Y CB 1.158 39.647 38.460 0.049 0.000 1.304 125 Y HN 0.459 nan 8.280 nan 0.000 0.455 126 G N 0.950 109.824 108.800 0.125 0.000 2.319 126 G HA2 0.452 4.412 3.960 0.000 0.000 0.308 126 G HA3 0.452 4.412 3.960 0.000 0.000 0.308 126 G C -1.184 173.808 174.900 0.154 0.000 1.117 126 G CA -0.493 44.625 45.100 0.030 0.000 0.903 126 G HN 0.734 nan 8.290 nan 0.000 0.436 127 S N 1.316 117.068 115.700 0.087 0.000 2.475 127 S HA 0.231 4.701 4.470 0.000 0.000 0.298 127 S C 1.074 175.826 174.600 0.253 0.000 1.119 127 S CA -0.553 57.786 58.200 0.231 0.000 1.085 127 S CB 1.776 65.097 63.200 0.203 0.000 1.028 127 S HN 0.726 nan 8.310 nan 0.000 0.489 128 E N 3.235 123.565 120.200 0.217 0.000 2.110 128 E HA -0.059 4.291 4.350 0.000 0.000 0.193 128 E C -0.088 176.684 176.600 0.286 0.000 0.988 128 E CA 1.044 57.564 56.400 0.200 0.000 0.804 128 E CB 0.145 29.925 29.700 0.134 0.000 0.745 128 E HN 0.555 nan 8.360 nan 0.000 0.458 129 K N 0.490 121.016 120.400 0.210 0.000 2.267 129 K HA 0.333 4.653 4.320 0.000 0.000 0.246 129 K C -0.740 175.753 176.600 -0.177 0.000 0.954 129 K CA -0.757 55.575 56.287 0.074 0.000 0.824 129 K CB 1.938 34.451 32.500 0.022 0.000 1.167 129 K HN 0.030 nan 8.250 nan 0.000 0.431 130 L N 3.451 124.325 121.223 -0.583 0.000 2.385 130 L HA 0.115 4.455 4.340 0.000 0.000 0.285 130 L C -0.129 176.535 176.870 -0.343 0.000 1.125 130 L CA 0.204 54.565 54.840 -0.799 0.000 0.890 130 L CB -0.111 41.319 42.059 -1.048 0.000 1.251 130 L HN 0.796 nan 8.230 nan 0.000 0.445 131 T N -0.157 114.262 114.554 -0.225 0.000 2.841 131 T HA 0.289 4.639 4.350 0.000 0.000 0.276 131 T C 0.800 175.406 174.700 -0.157 0.000 1.003 131 T CA -0.787 61.229 62.100 -0.140 0.000 0.995 131 T CB 1.264 70.100 68.868 -0.053 0.000 1.260 131 T HN 0.430 nan 8.240 nan 0.000 0.581 132 Q N 0.319 120.033 119.800 -0.143 0.000 2.226 132 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 132 Q C 1.683 177.532 176.000 -0.251 0.000 0.975 132 Q CA 1.434 57.121 55.803 -0.193 0.000 0.866 132 Q CB -0.297 28.332 28.738 -0.182 0.000 0.915 132 Q HN 0.785 nan 8.270 nan 0.000 0.440 133 E N -0.696 119.406 120.200 -0.163 0.000 2.516 133 E HA -0.051 4.299 4.350 0.000 0.000 0.199 133 E C 0.636 177.073 176.600 -0.271 0.000 1.069 133 E CA 0.010 56.320 56.400 -0.150 0.000 0.876 133 E CB 0.089 29.872 29.700 0.138 0.000 0.843 133 E HN 0.232 nan 8.360 nan 0.000 0.530 134 C N 0.682 119.816 119.300 -0.277 0.000 2.994 134 C HA 0.259 4.719 4.460 0.000 0.000 0.284 134 C C 0.406 175.241 174.990 -0.258 0.000 1.404 134 C CA -0.489 58.412 59.018 -0.195 0.000 1.775 134 C CB -0.117 27.565 27.740 -0.096 0.000 2.458 134 C HN -0.031 nan 8.230 nan 0.000 0.593 135 V N 1.971 121.583 119.914 -0.503 0.000 2.370 135 V HA 0.539 4.659 4.120 0.000 0.000 0.283 135 V C -0.670 175.081 176.094 -0.572 0.000 1.023 135 V CA -0.025 62.070 62.300 -0.342 0.000 0.857 135 V CB 1.040 32.718 31.823 -0.242 0.000 0.985 135 V HN 0.261 nan 8.190 nan 0.000 0.443 136 F N 3.230 123.162 119.950 -0.029 0.000 2.532 136 F HA 0.601 5.128 4.527 0.000 0.000 0.321 136 F C 0.629 176.449 175.800 0.034 0.000 1.089 136 F CA -0.977 57.032 58.000 0.016 0.000 0.926 136 F CB 1.696 40.751 39.000 0.091 0.000 1.168 136 F HN 0.238 nan 8.300 nan 0.000 0.459 137 R N 1.680 122.286 120.500 0.176 0.000 2.248 137 R HA 0.150 4.490 4.340 0.000 0.000 0.337 137 R C -0.364 175.968 176.300 0.053 0.000 1.085 137 R CA -0.265 55.886 56.100 0.084 0.000 0.934 137 R CB 0.533 30.846 30.300 0.021 0.000 1.034 137 R HN 0.633 nan 8.270 nan 0.000 0.465 138 E N 3.648 123.860 120.200 0.021 0.000 2.130 138 E HA 0.061 4.411 4.350 0.000 0.000 0.284 138 E C -0.921 175.644 176.600 -0.059 0.000 1.018 138 E CA -0.239 56.057 56.400 -0.173 0.000 0.817 138 E CB 0.743 30.439 29.700 -0.007 0.000 1.078 138 E HN 0.424 nan 8.360 nan 0.000 0.396 139 Q N 3.434 123.184 119.800 -0.084 0.000 2.305 139 Q HA 0.231 4.571 4.340 0.000 0.000 0.271 139 Q C -1.032 175.007 176.000 0.064 0.000 1.046 139 Q CA -0.888 54.945 55.803 0.050 0.000 0.798 139 Q CB 1.952 30.742 28.738 0.087 0.000 1.286 139 Q HN 0.592 nan 8.270 nan 0.000 0.435 140 F N 1.990 121.928 119.950 -0.020 0.000 2.629 140 F HA -0.114 4.413 4.527 0.000 0.000 0.369 140 F C 1.023 176.772 175.800 -0.085 0.000 1.125 140 F CA 1.168 59.131 58.000 -0.061 0.000 1.330 140 F CB 0.689 39.620 39.000 -0.115 0.000 1.071 140 F HN 0.720 nan 8.300 nan 0.000 0.595 141 E N 2.521 122.232 120.200 -0.816 0.000 2.629 141 E HA 0.159 4.509 4.350 0.000 0.000 0.197 141 E C -1.224 174.964 176.600 -0.686 0.000 0.955 141 E CA 0.677 56.763 56.400 -0.524 0.000 1.191 141 E CB 0.297 29.672 29.700 -0.543 0.000 1.175 141 E HN 0.629 nan 8.360 nan 0.000 0.501 142 E N -0.337 119.265 120.200 -0.996 0.000 2.537 142 E HA 0.393 4.743 4.350 0.000 0.000 0.301 142 E C -1.000 175.351 176.600 -0.414 0.000 0.990 142 E CA -0.497 55.572 56.400 -0.553 0.000 0.828 142 E CB 0.111 29.650 29.700 -0.268 0.000 1.243 142 E HN 0.084 nan 8.360 nan 0.000 0.414 143 N N 1.748 120.288 118.700 -0.267 0.000 2.725 143 N HA -0.234 4.506 4.740 0.000 0.000 0.249 143 N C -0.737 174.756 175.510 -0.028 0.000 1.103 143 N CA 1.425 54.449 53.050 -0.044 0.000 0.707 143 N CB -1.068 37.516 38.487 0.161 0.000 1.043 143 N HN 0.967 nan 8.380 nan 0.000 0.553 144 W N -3.927 117.350 121.300 -0.038 0.000 2.062 144 W HA -0.308 4.352 4.660 0.000 0.000 0.257 144 W C 0.162 176.594 176.519 -0.145 0.000 1.024 144 W CA 0.270 57.598 57.345 -0.028 0.000 0.471 144 W CB -2.370 27.130 29.460 0.066 0.000 2.039 144 W HN 0.263 nan 8.180 nan 0.000 1.321 145 Y N 2.160 122.380 120.300 -0.133 0.000 2.511 145 Y HA 0.173 4.723 4.550 0.000 0.000 0.332 145 Y C 1.295 177.064 175.900 -0.219 0.000 1.177 145 Y CA 0.348 58.414 58.100 -0.057 0.000 1.422 145 Y CB 0.237 38.658 38.460 -0.064 0.000 1.271 145 Y HN -0.123 nan 8.280 nan 0.000 0.550 146 N N 0.269 119.082 118.700 0.187 0.000 2.518 146 N HA 0.417 5.157 4.740 0.000 0.000 0.284 146 N C -0.650 174.958 175.510 0.163 0.000 1.230 146 N CA -0.596 52.474 53.050 0.033 0.000 0.941 146 N CB 1.394 39.838 38.487 -0.071 0.000 1.219 146 N HN 0.572 nan 8.380 nan 0.000 0.560 147 T N -2.106 112.467 114.554 0.031 0.000 2.918 147 T HA 0.606 4.956 4.350 0.000 0.000 0.286 147 T C -1.068 173.659 174.700 0.044 0.000 1.026 147 T CA -0.533 61.727 62.100 0.267 0.000 1.031 147 T CB 0.675 69.746 68.868 0.338 0.000 1.046 147 T HN 0.295 nan 8.240 nan 0.000 0.479 148 Y N 1.323 121.858 120.300 0.392 0.000 2.326 148 Y HA 0.552 5.102 4.550 0.000 0.000 0.331 148 Y C 0.581 176.619 175.900 0.229 0.000 0.962 148 Y CA -0.701 57.527 58.100 0.213 0.000 1.167 148 Y CB 1.909 40.324 38.460 -0.075 0.000 1.148 148 Y HN 1.011 nan 8.280 nan 0.000 0.463 149 S N 0.868 116.699 115.700 0.218 0.000 2.568 149 S HA 0.600 5.071 4.470 0.000 0.000 0.302 149 S C -0.227 174.438 174.600 0.109 0.000 1.082 149 S CA -1.009 57.183 58.200 -0.014 0.000 1.009 149 S CB 1.782 64.689 63.200 -0.488 0.000 1.069 149 S HN 0.529 nan 8.310 nan 0.000 0.500 150 S N 0.463 116.173 115.700 0.017 0.000 2.560 150 S HA 0.104 4.574 4.470 0.000 0.000 0.284 150 S C 0.742 175.191 174.600 -0.251 0.000 1.327 150 S CA -0.185 57.895 58.200 -0.199 0.000 1.055 150 S CB -0.174 62.984 63.200 -0.071 0.000 0.868 150 S HN 0.833 nan 8.310 nan 0.000 0.506 151 N N 2.431 120.924 118.700 -0.346 0.000 2.236 151 N HA 0.202 4.942 4.740 0.000 0.000 0.196 151 N C 0.705 176.018 175.510 -0.328 0.000 1.114 151 N CA 0.099 52.987 53.050 -0.270 0.000 0.859 151 N CB 0.035 38.374 38.487 -0.246 0.000 0.982 151 N HN 0.534 nan 8.380 nan 0.000 0.493 152 L N -0.928 120.016 121.223 -0.465 0.000 2.547 152 L HA 0.438 4.778 4.340 0.000 0.000 0.218 152 L C -0.963 175.531 176.870 -0.626 0.000 1.048 152 L CA 0.582 55.033 54.840 -0.648 0.000 0.859 152 L CB 0.109 41.544 42.059 -1.041 0.000 1.128 152 L HN -0.070 nan 8.230 nan 0.000 0.483 153 Y N 0.449 120.592 120.300 -0.262 0.000 2.485 153 Y HA 0.623 5.173 4.550 -0.000 0.000 0.345 153 Y C -0.103 175.357 175.900 -0.734 0.000 0.998 153 Y CA -1.435 56.418 58.100 -0.411 0.000 1.059 153 Y CB 1.355 39.638 38.460 -0.295 0.000 1.234 153 Y HN -0.004 nan 8.280 nan 0.000 0.461 154 K N -0.417 119.549 120.400 -0.723 0.000 2.571 154 K HA 0.418 4.738 4.320 0.000 0.000 0.289 154 K C -1.552 174.683 176.600 -0.610 0.000 1.028 154 K CA -1.060 54.735 56.287 -0.820 0.000 0.895 154 K CB 1.248 33.567 32.500 -0.300 0.000 1.534 154 K HN 0.574 nan 8.250 nan 0.000 0.421 155 H N 1.309 120.312 119.070 -0.111 0.000 3.160 155 H HA 0.073 4.629 4.556 0.000 0.000 0.257 155 H C 0.827 176.165 175.328 0.017 0.000 1.140 155 H CA 0.000 56.098 56.048 0.082 0.000 1.492 155 H CB 0.703 30.563 29.762 0.164 0.000 1.529 155 H HN 0.342 nan 8.280 nan 0.000 0.490 156 V N 3.210 123.182 119.914 0.097 0.000 2.970 156 V HA -0.199 3.921 4.120 0.000 0.000 0.260 156 V C 1.737 177.873 176.094 0.069 0.000 1.100 156 V CA 1.764 64.095 62.300 0.051 0.000 1.122 156 V CB -0.135 31.703 31.823 0.025 0.000 0.721 156 V HN 0.734 nan 8.190 nan 0.000 0.483 157 D N 0.124 120.582 120.400 0.097 0.000 2.162 157 D HA -0.132 4.508 4.640 0.000 0.000 0.205 157 D C 1.960 178.299 176.300 0.064 0.000 0.964 157 D CA 1.682 55.724 54.000 0.071 0.000 0.847 157 D CB -0.786 40.056 40.800 0.069 0.000 0.988 157 D HN 0.511 nan 8.370 nan 0.000 0.480 158 T N -4.370 110.233 114.554 0.081 0.000 3.081 158 T HA 0.380 4.730 4.350 0.000 0.000 0.250 158 T C 1.867 176.611 174.700 0.073 0.000 1.100 158 T CA 0.566 62.702 62.100 0.060 0.000 1.038 158 T CB -0.068 68.819 68.868 0.032 0.000 0.962 158 T HN 0.392 nan 8.240 nan 0.000 0.516 159 G N 1.912 110.765 108.800 0.089 0.000 2.270 159 G HA2 -0.381 3.579 3.960 0.000 0.000 0.268 159 G HA3 -0.381 3.579 3.960 0.000 0.000 0.268 159 G C 0.293 175.258 174.900 0.109 0.000 0.982 159 G CA 0.439 45.585 45.100 0.076 0.000 0.628 159 G HN 0.837 nan 8.290 nan 0.000 0.544 160 R N 0.724 121.318 120.500 0.157 0.000 2.679 160 R HA 0.289 4.629 4.340 0.000 0.000 0.268 160 R C 0.729 177.224 176.300 0.325 0.000 1.044 160 R CA -0.303 55.934 56.100 0.227 0.000 1.105 160 R CB 0.314 30.726 30.300 0.187 0.000 0.989 160 R HN 0.177 nan 8.270 nan 0.000 0.447 161 R N 2.273 122.945 120.500 0.287 0.000 2.560 161 R HA 0.139 4.479 4.340 0.000 0.000 0.270 161 R C -0.700 175.720 176.300 0.200 0.000 1.074 161 R CA -0.186 55.947 56.100 0.054 0.000 1.140 161 R CB 0.266 30.381 30.300 -0.308 0.000 1.073 161 R HN 0.463 nan 8.270 nan 0.000 0.527 162 Y N 1.432 121.642 120.300 -0.150 0.000 2.341 162 Y HA 0.251 4.801 4.550 0.000 0.000 0.340 162 Y C -0.099 175.714 175.900 -0.145 0.000 0.997 162 Y CA -1.086 56.983 58.100 -0.052 0.000 1.149 162 Y CB 0.292 38.735 38.460 -0.028 0.000 1.171 162 Y HN 0.321 nan 8.280 nan 0.000 0.494 163 Y N 1.063 121.547 120.300 0.306 0.000 2.360 163 Y HA 0.412 4.962 4.550 0.000 0.000 0.337 163 Y C 0.275 176.315 175.900 0.235 0.000 1.039 163 Y CA -1.060 57.208 58.100 0.281 0.000 1.109 163 Y CB 1.146 39.778 38.460 0.287 0.000 1.201 163 Y HN 0.234 nan 8.280 nan 0.000 0.458 164 V N 3.182 123.307 119.914 0.351 0.000 2.763 164 V HA 0.440 4.560 4.120 0.000 0.000 0.306 164 V C 0.228 176.546 176.094 0.372 0.000 1.059 164 V CA 0.327 62.736 62.300 0.182 0.000 1.138 164 V CB 0.259 31.984 31.823 -0.163 0.000 0.940 164 V HN 0.880 nan 8.190 nan 0.000 0.489 165 A N 5.300 128.290 122.820 0.283 0.000 2.605 165 A HA 0.778 5.098 4.320 0.000 0.000 0.294 165 A C -1.431 176.258 177.584 0.174 0.000 1.062 165 A CA -0.630 51.603 52.037 0.327 0.000 0.682 165 A CB 1.259 20.278 19.000 0.032 0.000 1.278 165 A HN 0.659 nan 8.150 nan 0.000 0.410 166 L N 2.578 123.890 121.223 0.148 0.000 2.333 166 L HA 0.397 4.737 4.340 0.000 0.000 0.280 166 L C 0.037 176.868 176.870 -0.065 0.000 1.004 166 L CA -1.046 53.797 54.840 0.005 0.000 0.820 166 L CB 1.751 43.824 42.059 0.023 0.000 1.247 166 L HN 0.735 nan 8.230 nan 0.000 0.416 167 N N 1.765 120.385 118.700 -0.134 0.000 2.288 167 N HA 0.050 4.790 4.740 0.000 0.000 0.237 167 N C 0.833 176.317 175.510 -0.042 0.000 1.311 167 N CA -0.092 52.920 53.050 -0.063 0.000 0.909 167 N CB 0.846 39.276 38.487 -0.094 0.000 1.167 167 N HN 0.513 nan 8.380 nan 0.000 0.476 168 K N 0.054 120.489 120.400 0.057 0.000 2.211 168 K HA -0.161 4.159 4.320 0.000 0.000 0.204 168 K C 0.367 177.047 176.600 0.134 0.000 1.047 168 K CA 1.402 57.764 56.287 0.125 0.000 0.935 168 K CB -0.027 32.534 32.500 0.101 0.000 0.728 168 K HN 0.554 nan 8.250 nan 0.000 0.452 169 D N -1.422 118.943 120.400 -0.058 0.000 2.427 169 D HA 0.075 4.715 4.640 0.000 0.000 0.224 169 D C 0.861 176.824 176.300 -0.562 0.000 1.157 169 D CA 0.425 54.356 54.000 -0.116 0.000 0.828 169 D CB 0.282 41.053 40.800 -0.048 0.000 0.974 169 D HN 0.211 nan 8.370 nan 0.000 0.498 170 G N -0.353 107.705 108.800 -1.236 0.000 2.184 170 G HA2 -0.286 3.674 3.960 0.000 0.000 0.264 170 G HA3 -0.286 3.674 3.960 0.000 0.000 0.264 170 G C 0.487 175.012 174.900 -0.625 0.000 0.975 170 G CA 0.485 44.509 45.100 -1.792 0.000 0.642 170 G HN 0.507 nan 8.290 nan 0.000 0.536 171 T N 3.204 117.517 114.554 -0.402 0.000 2.913 171 T HA 0.513 4.863 4.350 0.000 0.000 0.297 171 T C -1.811 172.803 174.700 -0.143 0.000 1.029 171 T CA -0.468 61.514 62.100 -0.197 0.000 1.104 171 T CB 1.658 70.445 68.868 -0.136 0.000 0.964 171 T HN 0.181 nan 8.240 nan 0.000 0.532 172 P HA 0.292 nan 4.420 nan 0.000 0.277 172 P C -0.668 176.576 177.300 -0.093 0.000 1.240 172 P CA -0.556 62.508 63.100 -0.060 0.000 0.798 172 P CB 0.859 32.548 31.700 -0.019 0.000 0.979 173 R N 0.975 121.403 120.500 -0.120 0.000 2.787 173 R HA 0.350 4.690 4.340 0.000 0.000 0.271 173 R C -0.431 175.786 176.300 -0.138 0.000 0.993 173 R CA -0.662 55.325 56.100 -0.188 0.000 0.993 173 R CB 1.084 31.147 30.300 -0.395 0.000 1.155 173 R HN 0.366 nan 8.270 nan 0.000 0.486 174 E N 0.013 120.121 120.200 -0.153 0.000 2.343 174 E HA 0.194 4.544 4.350 0.000 0.000 0.269 174 E C 0.705 177.217 176.600 -0.146 0.000 1.047 174 E CA 0.040 56.362 56.400 -0.130 0.000 0.874 174 E CB 1.265 30.885 29.700 -0.135 0.000 1.033 174 E HN 0.824 nan 8.360 nan 0.000 0.409 175 G N 1.024 109.733 108.800 -0.152 0.000 2.813 175 G HA2 -0.138 3.822 3.960 0.000 0.000 0.209 175 G HA3 -0.138 3.822 3.960 0.000 0.000 0.209 175 G C 1.197 175.893 174.900 -0.340 0.000 1.150 175 G CA 0.276 45.301 45.100 -0.126 0.000 0.785 175 G HN 0.493 nan 8.290 nan 0.000 0.535 176 T N 0.309 114.546 114.554 -0.528 0.000 3.067 176 T HA 0.077 4.427 4.350 0.000 0.000 0.261 176 T C 1.537 176.214 174.700 -0.038 0.000 1.110 176 T CA 0.223 61.965 62.100 -0.598 0.000 1.113 176 T CB -0.053 68.524 68.868 -0.486 0.000 0.917 176 T HN 0.226 nan 8.240 nan 0.000 0.499 177 R N 2.196 122.680 120.500 -0.026 0.000 3.135 177 R HA 0.256 4.596 4.340 0.000 0.000 0.343 177 R C -0.409 175.944 176.300 0.089 0.000 1.227 177 R CA -0.147 55.980 56.100 0.045 0.000 1.227 177 R CB 0.460 30.748 30.300 -0.020 0.000 1.436 177 R HN 0.287 nan 8.270 nan 0.000 0.595 178 T N -2.189 112.496 114.554 0.219 0.000 2.896 178 T HA 0.540 4.890 4.350 0.000 0.000 0.297 178 T C -0.618 174.304 174.700 0.371 0.000 1.108 178 T CA -0.947 61.365 62.100 0.354 0.000 1.004 178 T CB 2.883 71.953 68.868 0.336 0.000 1.159 178 T HN 0.002 nan 8.240 nan 0.000 0.499 179 K N 0.518 121.083 120.400 0.275 0.000 2.464 179 K HA 0.417 4.737 4.320 0.000 0.000 0.253 179 K C 0.988 177.433 176.600 -0.259 0.000 0.933 179 K CA -1.048 55.268 56.287 0.048 0.000 0.801 179 K CB 2.874 35.393 32.500 0.031 0.000 1.271 179 K HN 0.701 nan 8.250 nan 0.000 0.430 180 R N 1.079 121.228 120.500 -0.585 0.000 2.140 180 R HA -0.216 4.124 4.340 0.000 0.000 0.250 180 R C 1.034 177.039 176.300 -0.492 0.000 1.150 180 R CA 1.921 57.450 56.100 -0.952 0.000 0.966 180 R CB -0.051 29.776 30.300 -0.788 0.000 0.869 180 R HN 0.592 nan 8.270 nan 0.000 0.445 181 H N 0.049 119.055 119.070 -0.106 0.000 2.548 181 H HA 0.138 4.694 4.556 0.000 0.000 0.265 181 H C 0.235 175.512 175.328 -0.084 0.000 0.969 181 H CA 0.146 56.201 56.048 0.012 0.000 1.155 181 H CB 0.059 29.804 29.762 -0.029 0.000 1.394 181 H HN 0.385 nan 8.280 nan 0.000 0.570 182 Q N 0.971 120.669 119.800 -0.169 0.000 2.392 182 Q HA -0.001 4.339 4.340 0.000 0.000 0.262 182 Q C 1.077 176.611 176.000 -0.776 0.000 1.003 182 Q CA -0.196 55.312 55.803 -0.492 0.000 0.888 182 Q CB 1.215 29.492 28.738 -0.769 0.000 1.260 182 Q HN -0.075 nan 8.270 nan 0.000 0.435 183 K N 1.231 121.113 120.400 -0.863 0.000 2.074 183 K HA -0.164 4.156 4.320 0.000 0.000 0.209 183 K C 1.440 177.640 176.600 -0.668 0.000 1.048 183 K CA 1.414 57.148 56.287 -0.922 0.000 0.926 183 K CB -0.299 31.869 32.500 -0.554 0.000 0.713 183 K HN 0.625 nan 8.250 nan 0.000 0.444 184 F N 0.164 119.900 119.950 -0.356 0.000 2.722 184 F HA 0.016 4.543 4.527 0.000 0.000 0.298 184 F C 1.374 177.075 175.800 -0.164 0.000 1.175 184 F CA 1.096 58.948 58.000 -0.246 0.000 1.462 184 F CB -2.037 36.886 39.000 -0.128 0.000 1.111 184 F HN -0.018 nan 8.300 nan 0.000 0.592 185 T N -3.554 111.131 114.554 0.218 0.000 3.044 185 T HA 0.130 4.480 4.350 0.000 0.000 0.250 185 T C 0.398 175.380 174.700 0.470 0.000 1.081 185 T CA -0.046 62.289 62.100 0.393 0.000 1.040 185 T CB -0.966 68.085 68.868 0.306 0.000 0.962 185 T HN 0.482 nan 8.240 nan 0.000 0.506 186 H N 0.292 119.342 119.070 -0.033 0.000 2.620 186 H HA 0.444 5.000 4.556 0.000 0.000 0.313 186 H C -1.326 174.041 175.328 0.066 0.000 1.075 186 H CA -0.828 55.227 56.048 0.012 0.000 1.397 186 H CB 0.405 29.974 29.762 -0.323 0.000 1.446 186 H HN 0.173 nan 8.280 nan 0.000 0.493 187 F N 2.875 123.166 119.950 0.567 0.000 2.536 187 F HA 0.157 4.684 4.527 -0.000 0.000 0.322 187 F C -0.551 175.496 175.800 0.412 0.000 1.144 187 F CA -0.886 57.411 58.000 0.495 0.000 0.924 187 F CB 1.446 40.665 39.000 0.364 0.000 1.181 187 F HN 0.344 nan 8.300 nan 0.000 0.438 188 L N 7.024 128.403 121.223 0.260 0.000 2.265 188 L HA 0.598 4.938 4.340 0.000 0.000 0.288 188 L C -2.551 174.396 176.870 0.128 0.000 1.058 188 L CA -2.200 52.613 54.840 -0.045 0.000 0.809 188 L CB 0.644 42.388 42.059 -0.525 0.000 1.179 188 L HN 0.214 nan 8.230 nan 0.000 0.429 189 P HA 0.209 nan 4.420 nan 0.000 0.270 189 P C -1.084 176.172 177.300 -0.074 0.000 1.242 189 P CA 0.098 63.170 63.100 -0.047 0.000 0.768 189 P CB 0.420 32.004 31.700 -0.193 0.000 0.820 190 R N 4.863 125.333 120.500 -0.050 0.000 2.732 190 R HA 0.563 4.903 4.340 0.000 0.000 0.278 190 R C -2.418 173.815 176.300 -0.113 0.000 0.976 190 R CA -2.058 54.003 56.100 -0.064 0.000 0.963 190 R CB 1.164 31.457 30.300 -0.012 0.000 1.150 190 R HN 0.300 nan 8.270 nan 0.000 0.478 191 P HA 0.234 nan 4.420 nan 0.000 0.279 191 P C -0.669 176.556 177.300 -0.124 0.000 1.276 191 P CA -0.503 62.536 63.100 -0.103 0.000 0.801 191 P CB 0.728 32.388 31.700 -0.067 0.000 1.127 192 V N 0.424 120.307 119.914 -0.051 0.000 2.680 192 V HA 0.259 4.379 4.120 0.000 0.000 0.309 192 V C 0.142 176.365 176.094 0.214 0.000 1.052 192 V CA -0.606 61.737 62.300 0.071 0.000 0.908 192 V CB 1.793 33.642 31.823 0.043 0.000 1.001 192 V HN 0.579 nan 8.190 nan 0.000 0.431 193 D N 5.697 126.359 120.400 0.436 0.000 2.304 193 D HA 0.212 4.852 4.640 0.000 0.000 0.250 193 D C -1.506 174.814 176.300 0.035 0.000 1.107 193 D CA -1.623 52.440 54.000 0.104 0.000 0.885 193 D CB 2.465 43.249 40.800 -0.028 0.000 1.192 193 D HN 0.250 nan 8.370 nan 0.000 0.436 194 P HA -0.131 nan 4.420 nan 0.000 0.219 194 P C 0.515 177.811 177.300 -0.006 0.000 1.146 194 P CA 0.907 64.013 63.100 0.010 0.000 0.808 194 P CB 0.366 32.072 31.700 0.009 0.000 0.779 195 D N -0.126 120.250 120.400 -0.040 0.000 2.350 195 D HA -0.069 4.571 4.640 0.000 0.000 0.216 195 D C 1.257 177.512 176.300 -0.075 0.000 0.968 195 D CA 0.842 54.808 54.000 -0.057 0.000 0.894 195 D CB 0.093 40.848 40.800 -0.074 0.000 0.909 195 D HN 0.235 nan 8.370 nan 0.000 0.520 196 K N 0.774 121.121 120.400 -0.088 0.000 2.455 196 K HA 0.175 4.495 4.320 0.000 0.000 0.206 196 K C -0.211 176.390 176.600 0.001 0.000 1.027 196 K CA -0.057 56.185 56.287 -0.075 0.000 1.113 196 K CB 1.735 34.150 32.500 -0.141 0.000 0.850 196 K HN -0.070 nan 8.250 nan 0.000 0.503 197 V N 3.635 123.559 119.914 0.017 0.000 2.204 197 V HA 0.121 4.241 4.120 0.000 0.000 0.264 197 V C -1.618 174.514 176.094 0.063 0.000 1.106 197 V CA -1.208 61.115 62.300 0.038 0.000 0.947 197 V CB 1.078 32.924 31.823 0.038 0.000 1.164 197 V HN -0.009 nan 8.190 nan 0.000 0.461 198 P HA -0.160 nan 4.420 nan 0.000 0.220 198 P C 1.141 178.557 177.300 0.193 0.000 1.148 198 P CA 1.172 64.340 63.100 0.113 0.000 0.803 198 P CB 0.422 32.167 31.700 0.075 0.000 0.782 199 E N 0.041 120.303 120.200 0.103 0.000 2.489 199 E HA -0.043 4.307 4.350 0.000 0.000 0.193 199 E C 1.890 178.476 176.600 -0.024 0.000 1.057 199 E CA -0.009 56.390 56.400 -0.001 0.000 0.866 199 E CB -1.094 28.601 29.700 -0.009 0.000 0.916 199 E HN 0.149 nan 8.360 nan 0.000 0.500 200 L N 2.075 123.353 121.223 0.091 0.000 2.021 200 L HA -0.278 4.062 4.340 0.000 0.000 0.215 200 L C 2.612 179.518 176.870 0.060 0.000 1.074 200 L CA 2.333 57.224 54.840 0.085 0.000 0.760 200 L CB -1.303 40.814 42.059 0.097 0.000 0.889 200 L HN 0.284 nan 8.230 nan 0.000 0.433 201 Y N -0.286 120.027 120.300 0.021 0.000 2.241 201 Y HA -0.240 4.310 4.550 0.000 0.000 0.286 201 Y C 2.145 178.047 175.900 0.004 0.000 1.166 201 Y CA 1.778 59.884 58.100 0.009 0.000 1.203 201 Y CB -1.107 37.353 38.460 0.001 0.000 0.977 201 Y HN 0.191 nan 8.280 nan 0.000 0.529 202 K N 0.119 120.038 120.400 -0.802 0.000 2.360 202 K HA -0.144 4.176 4.320 0.000 0.000 0.201 202 K C 0.557 177.014 176.600 -0.239 0.000 1.046 202 K CA 1.401 57.339 56.287 -0.582 0.000 0.940 202 K CB -0.134 32.014 32.500 -0.587 0.000 0.748 202 K HN 0.419 nan 8.250 nan 0.000 0.465 203 D N -0.121 120.208 120.400 -0.119 0.000 2.328 203 D HA 0.057 4.697 4.640 0.000 0.000 0.221 203 D C 1.199 177.497 176.300 -0.003 0.000 1.072 203 D CA 0.462 54.443 54.000 -0.033 0.000 0.850 203 D CB 0.344 41.182 40.800 0.064 0.000 0.922 203 D HN 0.401 nan 8.370 nan 0.000 0.516 204 I N -4.360 116.213 120.570 0.006 0.000 4.779 204 I HA 0.207 4.377 4.170 0.000 0.000 0.339 204 I C -0.183 175.954 176.117 0.034 0.000 1.293 204 I CA -0.192 61.123 61.300 0.026 0.000 1.324 204 I CB 0.516 38.541 38.000 0.040 0.000 1.424 204 I HN -0.285 nan 8.210 nan 0.000 0.489 205 L N 2.846 124.097 121.223 0.048 0.000 2.322 205 L HA 0.504 4.844 4.340 0.000 0.000 0.279 205 L C 0.574 177.463 176.870 0.033 0.000 1.036 205 L CA -0.677 54.203 54.840 0.067 0.000 0.807 205 L CB 1.831 43.981 42.059 0.151 0.000 1.226 205 L HN 0.306 nan 8.230 nan 0.000 0.433 206 S N 1.260 116.978 115.700 0.030 0.000 2.601 206 S HA 0.067 4.537 4.470 0.000 0.000 0.271 206 S C 0.696 175.310 174.600 0.023 0.000 1.305 206 S CA -0.398 57.811 58.200 0.015 0.000 1.022 206 S CB 1.617 64.824 63.200 0.013 0.000 0.940 206 S HN 0.771 nan 8.310 nan 0.000 0.525 207 Q N 2.623 122.428 119.800 0.010 0.000 2.124 207 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 207 Q C 0.927 176.941 176.000 0.022 0.000 0.977 207 Q CA 1.338 57.150 55.803 0.016 0.000 0.850 207 Q CB -0.412 28.325 28.738 -0.002 0.000 0.901 207 Q HN 1.023 nan 8.270 nan 0.000 0.429 208 S N 0.000 115.709 115.700 0.014 0.000 2.498 208 S HA 0.000 4.470 4.470 0.000 0.000 0.327 208 S CA 0.000 58.208 58.200 0.013 0.000 1.107 208 S CB 0.000 63.209 63.200 0.014 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517