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 2jlp_1_C DATA FIRST_RESID 38 DATA SEQUENCE DGTLHAAcQV QPSATLDAAQ PRVTGVVLFR QLAPRAKLDA FFALEGFPTE DATA SEQUENCE PNSSSRAIHV HQFGDLSQGC ESTGPHYNPL AVPHPQHPGD FGNFAVRDGS DATA SEQUENCE LWRYRAGLAA SLAGPHSIVG RAVVVHAGED DLGRGGNQAS VENGNAGRRL DATA SEQUENCE ACcVVGVCGP GLWERQA 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 38 D HA 0.000 nan 4.640 nan 0.000 0.175 38 D C 0.000 176.297 176.300 -0.005 0.000 2.045 38 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 38 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 39 G N 0.648 109.439 108.800 -0.015 0.000 3.397 39 G HA2 0.244 4.205 3.960 0.001 0.000 0.248 39 G HA3 0.244 4.205 3.960 0.001 0.000 0.248 39 G C 0.190 175.063 174.900 -0.046 0.000 1.284 39 G CA 0.319 45.406 45.100 -0.021 0.000 1.570 39 G HN 0.181 nan 8.290 nan 0.000 0.587 40 T N 0.809 115.328 114.554 -0.057 0.000 2.932 40 T HA 0.319 4.670 4.350 0.001 0.000 0.312 40 T C 0.256 174.849 174.700 -0.178 0.000 1.071 40 T CA 0.415 62.428 62.100 -0.145 0.000 1.128 40 T CB 1.143 69.918 68.868 -0.155 0.000 0.984 40 T HN 0.080 nan 8.240 nan 0.000 0.549 41 L N 2.919 123.960 121.223 -0.303 0.000 2.365 41 L HA 0.569 4.910 4.340 0.001 0.000 0.273 41 L C -0.452 176.157 176.870 -0.435 0.000 1.000 41 L CA -0.955 53.752 54.840 -0.223 0.000 0.819 41 L CB 1.601 43.582 42.059 -0.131 0.000 1.284 41 L HN 0.712 nan 8.230 nan 0.000 0.418 42 H N 1.025 120.070 119.070 -0.042 0.000 2.690 42 H HA 0.864 5.420 4.556 0.001 0.000 0.368 42 H C -0.715 174.647 175.328 0.056 0.000 1.150 42 H CA -0.539 55.499 56.048 -0.017 0.000 1.174 42 H CB 2.142 31.899 29.762 -0.008 0.000 1.684 42 H HN 0.748 nan 8.280 nan 0.000 0.538 43 A N 1.221 124.193 122.820 0.255 0.000 2.566 43 A HA 0.922 5.243 4.320 0.001 0.000 0.292 43 A C -1.389 176.380 177.584 0.309 0.000 1.112 43 A CA -0.212 51.981 52.037 0.260 0.000 0.707 43 A CB 1.480 20.619 19.000 0.232 0.000 1.302 43 A HN 0.844 nan 8.150 nan 0.000 0.409 44 A N -0.764 122.198 122.820 0.238 0.000 2.556 44 A HA 0.755 5.075 4.320 0.001 0.000 0.294 44 A C -1.133 176.538 177.584 0.146 0.000 1.091 44 A CA -0.319 51.812 52.037 0.157 0.000 0.704 44 A CB 1.317 20.381 19.000 0.107 0.000 1.300 44 A HN 2.050 nan 8.150 nan 0.000 0.406 45 c N 1.289 119.934 118.600 0.075 0.000 2.620 45 c HA 0.516 5.086 4.570 0.001 0.000 0.356 45 c C -1.183 172.918 174.090 0.018 0.000 1.082 45 c CA -0.496 55.881 56.329 0.079 0.000 1.293 45 c CB 1.084 43.686 42.510 0.153 0.000 1.836 45 c HN 0.797 nan 8.230 nan 0.000 0.453 46 Q N 4.149 123.962 119.800 0.021 0.000 2.566 46 Q HA 0.221 4.562 4.340 0.001 0.000 0.221 46 Q C 0.034 176.031 176.000 -0.006 0.000 1.195 46 Q CA 0.054 55.859 55.803 0.002 0.000 0.967 46 Q CB 1.086 29.828 28.738 0.007 0.000 1.337 46 Q HN 0.704 nan 8.270 nan 0.000 0.553 47 V N 3.574 123.476 119.914 -0.021 0.000 2.493 47 V HA -0.060 4.060 4.120 0.001 0.000 0.292 47 V C 0.479 176.548 176.094 -0.042 0.000 1.016 47 V CA 0.631 62.913 62.300 -0.029 0.000 1.097 47 V CB 0.202 32.000 31.823 -0.041 0.000 0.947 47 V HN 0.606 nan 8.190 nan 0.000 0.479 48 Q N 5.478 125.251 119.800 -0.044 0.000 2.421 48 Q HA 0.431 4.772 4.340 0.001 0.000 0.280 48 Q C -2.729 173.232 176.000 -0.065 0.000 1.085 48 Q CA -2.113 53.658 55.803 -0.052 0.000 0.807 48 Q CB 2.676 31.393 28.738 -0.035 0.000 1.405 48 Q HN 0.400 nan 8.270 nan 0.000 0.419 49 P HA -0.088 nan 4.420 nan 0.000 0.266 49 P C -0.467 176.797 177.300 -0.059 0.000 1.193 49 P CA 0.226 63.279 63.100 -0.077 0.000 0.770 49 P CB 0.542 32.198 31.700 -0.073 0.000 0.836 50 S N 2.406 118.068 115.700 -0.062 0.000 2.546 50 S HA 0.107 4.577 4.470 0.001 0.000 0.290 50 S C 1.692 176.270 174.600 -0.037 0.000 1.290 50 S CA 0.111 58.281 58.200 -0.051 0.000 1.069 50 S CB -0.246 62.921 63.200 -0.055 0.000 0.846 50 S HN 0.473 nan 8.310 nan 0.000 0.495 51 A N 3.988 126.791 122.820 -0.028 0.000 2.032 51 A HA -0.108 4.213 4.320 0.001 0.000 0.221 51 A C 2.199 179.772 177.584 -0.018 0.000 1.165 51 A CA 2.213 54.238 52.037 -0.021 0.000 0.645 51 A CB -1.242 17.748 19.000 -0.015 0.000 0.807 51 A HN 1.089 nan 8.150 nan 0.000 0.453 52 T N -2.319 112.223 114.554 -0.019 0.000 3.100 52 T HA 0.380 4.730 4.350 0.001 0.000 0.253 52 T C 0.602 175.294 174.700 -0.013 0.000 1.118 52 T CA -0.290 61.802 62.100 -0.013 0.000 1.058 52 T CB -0.593 68.269 68.868 -0.010 0.000 0.953 52 T HN 0.268 nan 8.240 nan 0.000 0.515 53 L N 3.083 124.295 121.223 -0.019 0.000 2.506 53 L HA 0.231 4.571 4.340 0.001 0.000 0.281 53 L C 0.629 177.492 176.870 -0.012 0.000 1.228 53 L CA -0.311 54.518 54.840 -0.018 0.000 0.850 53 L CB -0.030 42.014 42.059 -0.026 0.000 1.110 53 L HN 0.467 nan 8.230 nan 0.000 0.496 54 D N 0.826 121.222 120.400 -0.007 0.000 2.387 54 D HA 0.357 4.998 4.640 0.001 0.000 0.251 54 D C 0.725 177.021 176.300 -0.007 0.000 1.141 54 D CA -0.225 53.772 54.000 -0.005 0.000 0.987 54 D CB 1.144 41.944 40.800 0.000 0.000 1.116 54 D HN 0.510 nan 8.370 nan 0.000 0.491 55 A N 0.282 123.099 122.820 -0.005 0.000 2.121 55 A HA 0.107 4.427 4.320 0.001 0.000 0.218 55 A C 2.023 179.604 177.584 -0.005 0.000 1.154 55 A CA 1.366 53.399 52.037 -0.006 0.000 0.679 55 A CB -1.035 17.962 19.000 -0.005 0.000 0.795 55 A HN 0.658 nan 8.150 nan 0.000 0.458 56 A N -1.038 121.781 122.820 -0.001 0.000 2.178 56 A HA 0.177 4.498 4.320 0.001 0.000 0.211 56 A C 1.057 178.643 177.584 0.003 0.000 1.157 56 A CA -0.091 51.948 52.037 0.003 0.000 0.780 56 A CB -0.073 18.931 19.000 0.007 0.000 0.828 56 A HN 0.633 nan 8.150 nan 0.000 0.476 57 Q N 1.136 120.935 119.800 -0.002 0.000 2.340 57 Q HA 0.300 4.640 4.340 0.001 0.000 0.249 57 Q C -2.311 173.679 176.000 -0.017 0.000 0.957 57 Q CA -2.093 53.708 55.803 -0.004 0.000 0.882 57 Q CB 0.528 29.261 28.738 -0.007 0.000 1.235 57 Q HN 0.261 nan 8.270 nan 0.000 0.439 58 P HA 0.036 nan 4.420 nan 0.000 0.269 58 P C -0.984 176.259 177.300 -0.095 0.000 1.215 58 P CA 0.126 63.197 63.100 -0.049 0.000 0.780 58 P CB 0.634 32.309 31.700 -0.041 0.000 0.898 59 R N 1.331 121.765 120.500 -0.109 0.000 2.272 59 R HA 0.443 4.784 4.340 0.001 0.000 0.323 59 R C -0.754 175.433 176.300 -0.189 0.000 1.002 59 R CA -0.827 55.199 56.100 -0.124 0.000 0.900 59 R CB 1.054 31.305 30.300 -0.080 0.000 1.151 59 R HN 0.263 nan 8.270 nan 0.000 0.507 60 V N 3.065 122.822 119.914 -0.262 0.000 2.394 60 V HA 0.390 4.511 4.120 0.001 0.000 0.282 60 V C 0.414 176.377 176.094 -0.218 0.000 1.031 60 V CA -0.388 61.685 62.300 -0.378 0.000 0.881 60 V CB 1.603 33.034 31.823 -0.652 0.000 0.982 60 V HN 0.872 nan 8.190 nan 0.000 0.451 61 T N 1.325 115.778 114.554 -0.168 0.000 2.896 61 T HA 0.969 5.319 4.350 0.001 0.000 0.297 61 T C -0.098 174.560 174.700 -0.069 0.000 1.108 61 T CA -0.032 62.012 62.100 -0.094 0.000 1.004 61 T CB 2.287 71.116 68.868 -0.065 0.000 1.159 61 T HN 1.357 nan 8.240 nan 0.000 0.499 62 G N -0.328 108.442 108.800 -0.050 0.000 2.441 62 G HA2 0.451 4.412 3.960 0.001 0.000 0.222 62 G HA3 0.451 4.412 3.960 0.001 0.000 0.222 62 G C -1.852 173.019 174.900 -0.049 0.000 1.254 62 G CA 0.073 45.151 45.100 -0.037 0.000 0.959 62 G HN 1.497 nan 8.290 nan 0.000 0.474 63 V N -0.407 119.458 119.914 -0.082 0.000 2.888 63 V HA 0.726 4.847 4.120 0.001 0.000 0.309 63 V C -1.002 174.949 176.094 -0.240 0.000 1.114 63 V CA -0.636 61.602 62.300 -0.103 0.000 0.940 63 V CB 1.911 33.708 31.823 -0.043 0.000 1.021 63 V HN 1.033 nan 8.190 nan 0.000 0.426 64 V N 7.400 127.142 119.914 -0.286 0.000 2.448 64 V HA 0.564 4.685 4.120 0.001 0.000 0.295 64 V C -0.312 175.430 176.094 -0.587 0.000 1.025 64 V CA -0.491 61.434 62.300 -0.625 0.000 0.859 64 V CB 1.507 32.935 31.823 -0.657 0.000 0.988 64 V HN 0.700 nan 8.190 nan 0.000 0.431 65 L N 4.840 125.718 121.223 -0.575 0.000 2.334 65 L HA 0.706 5.047 4.340 0.001 0.000 0.273 65 L C -1.114 175.602 176.870 -0.257 0.000 1.013 65 L CA -0.383 54.351 54.840 -0.176 0.000 0.816 65 L CB 1.915 44.099 42.059 0.208 0.000 1.278 65 L HN 0.435 nan 8.230 nan 0.000 0.431 66 F N 1.022 121.106 119.950 0.223 0.000 2.563 66 F HA 0.691 5.218 4.527 0.001 0.000 0.316 66 F C -0.052 175.634 175.800 -0.189 0.000 1.076 66 F CA -0.697 57.338 58.000 0.059 0.000 0.921 66 F CB 2.070 41.068 39.000 -0.004 0.000 1.209 66 F HN 0.324 nan 8.300 nan 0.000 0.462 67 R N 2.151 122.453 120.500 -0.329 0.000 2.564 67 R HA 0.485 4.825 4.340 0.001 0.000 0.284 67 R C -1.877 174.171 176.300 -0.421 0.000 1.031 67 R CA -0.590 55.090 56.100 -0.701 0.000 0.904 67 R CB 2.031 31.423 30.300 -1.514 0.000 1.199 67 R HN 0.837 nan 8.270 nan 0.000 0.443 68 Q N 4.812 124.385 119.800 -0.377 0.000 2.285 68 Q HA 0.253 4.594 4.340 0.001 0.000 0.269 68 Q C -0.022 175.839 176.000 -0.230 0.000 1.030 68 Q CA -0.526 55.142 55.803 -0.224 0.000 0.788 68 Q CB 2.005 30.659 28.738 -0.140 0.000 1.266 68 Q HN 0.819 nan 8.270 nan 0.000 0.438 69 L N 1.581 122.706 121.223 -0.163 0.000 2.093 69 L HA 0.141 4.482 4.340 0.001 0.000 0.208 69 L C 0.644 177.456 176.870 -0.096 0.000 1.085 69 L CA 1.178 55.941 54.840 -0.129 0.000 0.755 69 L CB -0.032 41.981 42.059 -0.078 0.000 0.904 69 L HN 0.667 nan 8.230 nan 0.000 0.435 70 A N -2.447 120.326 122.820 -0.077 0.000 2.601 70 A HA 0.477 4.798 4.320 0.001 0.000 0.291 70 A C -2.281 175.273 177.584 -0.050 0.000 1.075 70 A CA -0.839 51.163 52.037 -0.057 0.000 0.671 70 A CB 0.480 19.457 19.000 -0.038 0.000 1.277 70 A HN -0.228 nan 8.150 nan 0.000 0.417 71 P HA -0.188 nan 4.420 nan 0.000 0.217 71 P C 1.259 178.544 177.300 -0.026 0.000 1.151 71 P CA 1.276 64.355 63.100 -0.035 0.000 0.849 71 P CB 0.162 31.843 31.700 -0.032 0.000 0.787 72 R N -0.777 119.710 120.500 -0.022 0.000 2.189 72 R HA 0.123 4.464 4.340 0.001 0.000 0.223 72 R C 1.131 177.426 176.300 -0.009 0.000 1.092 72 R CA 0.477 56.569 56.100 -0.014 0.000 0.989 72 R CB -1.122 29.171 30.300 -0.012 0.000 0.876 72 R HN 0.181 nan 8.270 nan 0.000 0.457 73 A N 1.779 124.589 122.820 -0.017 0.000 2.304 73 A HA 0.328 4.648 4.320 0.001 0.000 0.271 73 A C 0.208 177.789 177.584 -0.005 0.000 1.091 73 A CA -0.531 51.499 52.037 -0.013 0.000 0.812 73 A CB 0.658 19.642 19.000 -0.026 0.000 1.056 73 A HN -0.114 nan 8.150 nan 0.000 0.489 74 K N -0.363 120.041 120.400 0.007 0.000 2.180 74 K HA 0.280 4.601 4.320 0.001 0.000 0.251 74 K C -0.553 176.056 176.600 0.015 0.000 1.014 74 K CA -0.361 55.940 56.287 0.022 0.000 0.913 74 K CB 0.490 33.010 32.500 0.034 0.000 1.008 74 K HN 0.500 nan 8.250 nan 0.000 0.490 75 L N 1.809 123.056 121.223 0.040 0.000 2.295 75 L HA 0.276 4.616 4.340 0.001 0.000 0.285 75 L C -0.650 176.261 176.870 0.068 0.000 1.035 75 L CA 0.006 54.874 54.840 0.047 0.000 0.806 75 L CB 1.079 43.190 42.059 0.086 0.000 1.214 75 L HN 0.409 nan 8.230 nan 0.000 0.426 76 D N 3.998 124.428 120.400 0.049 0.000 2.228 76 D HA 0.762 5.403 4.640 0.001 0.000 0.247 76 D C -0.853 175.573 176.300 0.210 0.000 0.995 76 D CA -0.106 53.948 54.000 0.091 0.000 0.903 76 D CB 2.043 42.969 40.800 0.211 0.000 1.205 76 D HN 0.738 nan 8.370 nan 0.000 0.459 77 A N 0.939 123.849 122.820 0.150 0.000 2.539 77 A HA 0.680 5.001 4.320 0.001 0.000 0.296 77 A C -1.817 175.738 177.584 -0.049 0.000 1.073 77 A CA -0.730 51.298 52.037 -0.014 0.000 0.700 77 A CB 1.549 20.351 19.000 -0.330 0.000 1.296 77 A HN 0.389 nan 8.150 nan 0.000 0.405 78 F N 1.018 120.654 119.950 -0.524 0.000 2.547 78 F HA 0.811 5.339 4.527 0.002 0.000 0.316 78 F C -2.038 173.305 175.800 -0.761 0.000 1.121 78 F CA -1.542 56.178 58.000 -0.467 0.000 0.911 78 F CB 1.405 40.058 39.000 -0.580 0.000 1.179 78 F HN 0.408 nan 8.300 nan 0.000 0.443 79 F N 4.941 124.171 119.950 -1.200 0.000 2.477 79 F HA 0.750 5.277 4.527 0.001 0.000 0.335 79 F C -0.226 174.883 175.800 -1.152 0.000 1.130 79 F CA -0.876 56.556 58.000 -0.948 0.000 0.948 79 F CB 2.091 40.672 39.000 -0.698 0.000 1.154 79 F HN 0.689 nan 8.300 nan 0.000 0.439 80 A N 5.700 128.116 122.820 -0.674 0.000 2.522 80 A HA 0.824 5.145 4.320 0.001 0.000 0.285 80 A C -1.375 176.151 177.584 -0.097 0.000 1.198 80 A CA -0.418 51.398 52.037 -0.370 0.000 0.742 80 A CB 0.555 19.382 19.000 -0.288 0.000 1.176 80 A HN 0.762 nan 8.150 nan 0.000 0.444 81 L N 1.193 122.427 121.223 0.017 0.000 2.354 81 L HA 0.743 5.084 4.340 0.001 0.000 0.264 81 L C -0.093 176.854 176.870 0.128 0.000 1.008 81 L CA -0.645 54.232 54.840 0.062 0.000 0.819 81 L CB 2.466 44.591 42.059 0.110 0.000 1.339 81 L HN 0.728 nan 8.230 nan 0.000 0.420 82 E N -0.350 119.879 120.200 0.047 0.000 2.416 82 E HA 0.600 4.951 4.350 0.001 0.000 0.273 82 E C -0.044 176.506 176.600 -0.083 0.000 0.935 82 E CA -0.245 56.187 56.400 0.054 0.000 0.784 82 E CB 2.318 32.044 29.700 0.043 0.000 1.301 82 E HN 0.817 nan 8.360 nan 0.000 0.454 83 G N 0.575 109.350 108.800 -0.043 0.000 2.184 83 G HA2 -0.218 3.743 3.960 0.001 0.000 0.206 83 G HA3 -0.218 3.743 3.960 0.001 0.000 0.206 83 G C -0.257 174.548 174.900 -0.157 0.000 0.995 83 G CA -0.560 44.470 45.100 -0.118 0.000 0.651 83 G HN 0.300 nan 8.290 nan 0.000 0.511 84 F N 1.677 121.631 119.950 0.007 0.000 2.496 84 F HA 0.461 4.989 4.527 0.001 0.000 0.344 84 F C -1.161 174.646 175.800 0.012 0.000 1.155 84 F CA -1.610 56.396 58.000 0.011 0.000 1.302 84 F CB 0.072 39.081 39.000 0.016 0.000 1.159 84 F HN -0.128 nan 8.300 nan 0.000 0.595 85 P HA -0.021 nan 4.420 nan 0.000 0.265 85 P C 0.595 177.965 177.300 0.117 0.000 1.187 85 P CA 0.369 63.544 63.100 0.126 0.000 0.766 85 P CB 0.412 32.176 31.700 0.107 0.000 0.820 86 T N -1.512 113.088 114.554 0.077 0.000 3.054 86 T HA 0.050 4.401 4.350 0.001 0.000 0.259 86 T C 0.390 175.115 174.700 0.042 0.000 1.092 86 T CA 0.424 62.559 62.100 0.059 0.000 1.121 86 T CB -0.037 68.858 68.868 0.045 0.000 0.912 86 T HN 0.288 nan 8.240 nan 0.000 0.489 87 E N 3.296 123.520 120.200 0.040 0.000 2.114 87 E HA 0.363 4.714 4.350 0.001 0.000 0.266 87 E C -2.693 173.928 176.600 0.035 0.000 0.896 87 E CA -2.125 54.294 56.400 0.031 0.000 0.750 87 E CB 1.614 31.329 29.700 0.025 0.000 1.121 87 E HN 0.367 nan 8.360 nan 0.000 0.413 88 P HA 0.065 nan 4.420 nan 0.000 0.281 88 P C 0.351 177.662 177.300 0.019 0.000 1.252 88 P CA -0.279 62.833 63.100 0.020 0.000 0.778 88 P CB 0.828 32.536 31.700 0.014 0.000 0.895 89 N N 1.504 120.213 118.700 0.016 0.000 2.213 89 N HA -0.288 4.453 4.740 0.001 0.000 0.173 89 N C 0.415 175.928 175.510 0.005 0.000 0.793 89 N CA 2.016 55.073 53.050 0.012 0.000 0.896 89 N CB -1.037 37.455 38.487 0.007 0.000 1.007 89 N HN 0.469 nan 8.380 nan 0.000 0.988 90 S N -1.164 114.534 115.700 -0.004 0.000 2.557 90 S HA 0.656 5.126 4.470 0.001 0.000 0.291 90 S C -0.930 173.654 174.600 -0.027 0.000 1.116 90 S CA -0.316 57.874 58.200 -0.016 0.000 0.992 90 S CB 1.000 64.193 63.200 -0.011 0.000 1.028 90 S HN 0.680 nan 8.310 nan 0.000 0.484 91 S N 2.709 118.375 115.700 -0.056 0.000 2.720 91 S HA 0.816 5.286 4.470 0.001 0.000 0.287 91 S C -0.954 173.590 174.600 -0.094 0.000 1.168 91 S CA -0.734 57.426 58.200 -0.067 0.000 0.832 91 S CB 1.570 64.726 63.200 -0.072 0.000 1.166 91 S HN 0.713 nan 8.310 nan 0.000 0.493 92 S N 0.143 115.796 115.700 -0.078 0.000 2.594 92 S HA 0.724 5.195 4.470 0.001 0.000 0.296 92 S C -1.406 173.162 174.600 -0.053 0.000 1.124 92 S CA -0.767 57.394 58.200 -0.064 0.000 1.011 92 S CB 0.527 63.704 63.200 -0.037 0.000 1.016 92 S HN 0.670 nan 8.310 nan 0.000 0.485 93 R N 2.130 122.603 120.500 -0.045 0.000 2.686 93 R HA 0.650 4.991 4.340 0.001 0.000 0.283 93 R C -0.668 175.698 176.300 0.110 0.000 0.978 93 R CA -0.736 55.365 56.100 0.002 0.000 0.897 93 R CB 1.649 31.875 30.300 -0.123 0.000 1.192 93 R HN 0.655 nan 8.270 nan 0.000 0.457 94 A N 3.415 126.300 122.820 0.108 0.000 2.316 94 A HA 0.719 5.040 4.320 0.001 0.000 0.284 94 A C -0.081 177.517 177.584 0.023 0.000 1.115 94 A CA -0.452 51.614 52.037 0.049 0.000 0.812 94 A CB 0.492 19.426 19.000 -0.109 0.000 1.064 94 A HN 0.642 nan 8.150 nan 0.000 0.489 95 I N 1.439 122.021 120.570 0.020 0.000 2.533 95 I HA 0.432 4.602 4.170 0.001 0.000 0.290 95 I C -0.708 175.432 176.117 0.037 0.000 1.056 95 I CA -0.386 60.946 61.300 0.054 0.000 1.057 95 I CB 2.163 40.214 38.000 0.085 0.000 1.240 95 I HN 0.869 nan 8.210 nan 0.000 0.423 96 H N 3.143 122.376 119.070 0.272 0.000 2.946 96 H HA 0.561 5.118 4.556 0.001 0.000 0.365 96 H C -1.082 174.254 175.328 0.013 0.000 1.197 96 H CA -1.072 54.953 56.048 -0.038 0.000 1.131 96 H CB 2.374 31.999 29.762 -0.229 0.000 1.849 96 H HN 0.181 nan 8.280 nan 0.000 0.555 97 V N 2.383 122.257 119.914 -0.066 0.000 2.432 97 V HA 0.134 4.255 4.120 0.001 0.000 0.275 97 V C 0.087 176.211 176.094 0.050 0.000 1.043 97 V CA -0.346 61.984 62.300 0.051 0.000 0.925 97 V CB 0.445 32.253 31.823 -0.025 0.000 0.985 97 V HN 0.695 nan 8.190 nan 0.000 0.466 98 H N 2.613 121.685 119.070 0.002 0.000 2.595 98 H HA 0.250 4.806 4.556 0.001 0.000 0.346 98 H C 0.578 175.865 175.328 -0.069 0.000 1.181 98 H CA -0.568 55.481 56.048 0.002 0.000 1.242 98 H CB 2.322 32.118 29.762 0.057 0.000 1.652 98 H HN 0.643 nan 8.280 nan 0.000 0.548 99 Q N 1.124 120.880 119.800 -0.073 0.000 2.084 99 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 99 Q C -0.531 175.238 176.000 -0.385 0.000 0.978 99 Q CA 1.457 57.046 55.803 -0.357 0.000 0.844 99 Q CB 0.293 28.586 28.738 -0.741 0.000 0.898 99 Q HN 0.291 nan 8.270 nan 0.000 0.426 100 F N -0.922 119.051 119.950 0.038 0.000 2.458 100 F HA 0.428 4.956 4.527 0.001 0.000 0.336 100 F C 0.705 176.510 175.800 0.008 0.000 1.114 100 F CA -1.274 56.730 58.000 0.007 0.000 0.987 100 F CB 1.602 40.615 39.000 0.022 0.000 1.130 100 F HN -0.100 nan 8.300 nan 0.000 0.458 101 G N 1.470 110.383 108.800 0.188 0.000 3.316 101 G HA2 0.184 4.145 3.960 0.001 0.000 0.255 101 G HA3 0.184 4.145 3.960 0.001 0.000 0.255 101 G C -0.816 174.134 174.900 0.083 0.000 0.880 101 G CA -0.098 45.062 45.100 0.101 0.000 1.956 101 G HN 0.494 nan 8.290 nan 0.000 0.634 102 D N 1.543 122.004 120.400 0.102 0.000 2.454 102 D HA 0.235 4.875 4.640 0.001 0.000 0.247 102 D C 0.466 176.791 176.300 0.041 0.000 1.129 102 D CA -0.713 53.318 54.000 0.052 0.000 0.877 102 D CB 1.289 42.107 40.800 0.030 0.000 1.082 102 D HN -0.066 nan 8.370 nan 0.000 0.537 103 L N 3.050 124.285 121.223 0.020 0.000 2.741 103 L HA 0.118 4.459 4.340 0.001 0.000 0.237 103 L C 2.195 179.065 176.870 0.001 0.000 1.178 103 L CA 0.262 55.108 54.840 0.009 0.000 0.973 103 L CB -0.821 41.241 42.059 0.005 0.000 1.255 103 L HN 0.437 nan 8.230 nan 0.000 0.498 104 S N -0.930 114.770 115.700 -0.000 0.000 2.383 104 S HA -0.151 4.319 4.470 0.001 0.000 0.229 104 S C 1.184 175.782 174.600 -0.003 0.000 1.030 104 S CA 0.939 59.136 58.200 -0.006 0.000 1.002 104 S CB -0.139 63.053 63.200 -0.012 0.000 0.829 104 S HN 0.454 nan 8.310 nan 0.000 0.467 105 Q N 1.600 121.401 119.800 0.001 0.000 2.354 105 Q HA 0.428 4.768 4.340 0.001 0.000 0.372 105 Q C 1.126 177.124 176.000 -0.002 0.000 0.923 105 Q CA 0.285 56.089 55.803 0.002 0.000 1.123 105 Q CB 0.098 28.841 28.738 0.008 0.000 1.298 105 Q HN 0.588 nan 8.270 nan 0.000 0.419 106 G N 0.759 109.555 108.800 -0.008 0.000 2.594 106 G HA2 -0.392 3.568 3.960 0.001 0.000 0.297 106 G HA3 -0.392 3.568 3.960 0.001 0.000 0.297 106 G C 1.028 175.915 174.900 -0.022 0.000 1.273 106 G CA 0.294 45.384 45.100 -0.017 0.000 0.974 106 G HN 0.498 nan 8.290 nan 0.000 0.552 107 C N 0.913 120.186 119.300 -0.045 0.000 2.437 107 C HA 0.117 4.577 4.460 0.001 0.000 0.283 107 C C 2.578 177.535 174.990 -0.055 0.000 1.424 107 C CA 1.303 60.275 59.018 -0.077 0.000 1.782 107 C CB -1.134 26.524 27.740 -0.137 0.000 1.833 107 C HN 0.623 nan 8.230 nan 0.000 0.532 108 E N 1.683 121.872 120.200 -0.018 0.000 2.204 108 E HA -0.103 4.248 4.350 0.001 0.000 0.194 108 E C 2.090 178.719 176.600 0.048 0.000 0.989 108 E CA 1.511 57.919 56.400 0.014 0.000 0.824 108 E CB -0.443 29.268 29.700 0.018 0.000 0.756 108 E HN 0.806 nan 8.360 nan 0.000 0.477 109 S N 0.232 115.961 115.700 0.048 0.000 2.593 109 S HA -0.014 4.457 4.470 0.001 0.000 0.217 109 S C 1.717 176.408 174.600 0.151 0.000 0.966 109 S CA 0.704 58.952 58.200 0.080 0.000 0.914 109 S CB -0.382 62.844 63.200 0.043 0.000 0.776 109 S HN 0.263 nan 8.310 nan 0.000 0.523 110 T N -1.497 113.139 114.554 0.137 0.000 3.148 110 T HA 0.479 4.830 4.350 0.001 0.000 0.253 110 T C 1.271 176.133 174.700 0.271 0.000 1.134 110 T CA 0.347 62.562 62.100 0.191 0.000 1.051 110 T CB -0.694 68.219 68.868 0.075 0.000 0.959 110 T HN 1.045 nan 8.240 nan 0.000 0.525 111 G N 2.316 111.281 108.800 0.275 0.000 2.681 111 G HA2 -0.061 3.900 3.960 0.001 0.000 0.220 111 G HA3 -0.061 3.900 3.960 0.001 0.000 0.220 111 G C -2.788 172.253 174.900 0.235 0.000 1.353 111 G CA -0.487 44.750 45.100 0.229 0.000 0.872 111 G HN 0.510 nan 8.290 nan 0.000 0.557 112 P HA 0.279 nan 4.420 nan 0.000 0.302 112 P C -0.088 177.116 177.300 -0.159 0.000 1.307 112 P CA -0.486 62.600 63.100 -0.024 0.000 0.754 112 P CB 0.342 31.977 31.700 -0.108 0.000 1.298 113 H N -1.585 117.172 119.070 -0.522 0.000 2.897 113 H HA -0.034 4.522 4.556 0.001 0.000 0.347 113 H C -0.142 174.915 175.328 -0.453 0.000 1.068 113 H CA -0.282 55.402 56.048 -0.607 0.000 1.426 113 H CB -0.051 29.343 29.762 -0.614 0.000 1.410 113 H HN 0.352 nan 8.280 nan 0.000 0.597 114 Y N 3.452 123.552 120.300 -0.332 0.000 2.650 114 Y HA -0.073 4.477 4.550 0.001 0.000 0.331 114 Y C -0.001 175.697 175.900 -0.337 0.000 1.165 114 Y CA -0.398 57.525 58.100 -0.295 0.000 1.473 114 Y CB -0.033 38.307 38.460 -0.199 0.000 1.224 114 Y HN 0.557 nan 8.280 nan 0.000 0.533 115 N N 8.235 126.532 118.700 -0.672 0.000 2.711 115 N HA 0.277 5.018 4.740 0.001 0.000 0.263 115 N C -2.338 172.844 175.510 -0.546 0.000 1.667 115 N CA -1.524 51.178 53.050 -0.580 0.000 0.785 115 N CB 0.702 38.887 38.487 -0.504 0.000 1.231 115 N HN 0.354 nan 8.380 nan 0.000 0.503 116 P HA -0.017 nan 4.420 nan 0.000 0.221 116 P C 0.873 177.873 177.300 -0.500 0.000 1.150 116 P CA 0.691 63.389 63.100 -0.669 0.000 0.800 116 P CB 0.694 31.804 31.700 -0.984 0.000 0.787 117 L N -1.266 119.701 121.223 -0.427 0.000 2.607 117 L HA 0.363 4.704 4.340 0.001 0.000 0.228 117 L C 0.686 177.468 176.870 -0.146 0.000 1.123 117 L CA 0.059 54.748 54.840 -0.251 0.000 0.890 117 L CB -0.514 41.425 42.059 -0.199 0.000 1.103 117 L HN -0.104 nan 8.230 nan 0.000 0.468 118 A N 0.838 123.571 122.820 -0.146 0.000 2.578 118 A HA -0.115 4.206 4.320 0.001 0.000 0.298 118 A C 0.152 177.709 177.584 -0.045 0.000 1.472 118 A CA 0.711 52.698 52.037 -0.083 0.000 0.734 118 A CB -2.286 16.672 19.000 -0.070 0.000 1.091 118 A HN 0.311 nan 8.150 nan 0.000 0.426 119 V N -2.870 117.037 119.914 -0.011 0.000 3.001 119 V HA 0.975 5.096 4.120 0.001 0.000 0.314 119 V C -2.464 173.627 176.094 -0.005 0.000 1.099 119 V CA -2.441 59.847 62.300 -0.021 0.000 0.989 119 V CB 1.899 33.691 31.823 -0.051 0.000 1.040 119 V HN 0.317 nan 8.190 nan 0.000 0.434 120 P HA 0.259 nan 4.420 nan 0.000 0.274 120 P C -0.811 176.241 177.300 -0.414 0.000 1.237 120 P CA 0.042 63.066 63.100 -0.127 0.000 0.793 120 P CB 0.131 31.772 31.700 -0.099 0.000 0.977 121 H N 2.887 121.616 119.070 -0.568 0.000 2.848 121 H HA 0.127 4.684 4.556 0.002 0.000 0.341 121 H C -1.641 173.503 175.328 -0.306 0.000 1.060 121 H CA -0.988 54.683 56.048 -0.628 0.000 1.444 121 H CB 0.255 29.817 29.762 -0.333 0.000 1.446 121 H HN 0.239 nan 8.280 nan 0.000 0.583 122 P HA 0.098 nan 4.420 nan 0.000 0.231 122 P C -0.504 176.471 177.300 -0.541 0.000 1.833 122 P CA 0.084 62.548 63.100 -1.060 0.000 1.023 122 P CB 0.199 31.431 31.700 -0.780 0.000 1.643 123 Q N -0.994 118.515 119.800 -0.484 0.000 2.247 123 Q HA 0.072 4.413 4.340 0.001 0.000 0.204 123 Q C 0.032 175.927 176.000 -0.174 0.000 0.872 123 Q CA -0.160 55.486 55.803 -0.262 0.000 0.951 123 Q CB -0.109 28.513 28.738 -0.193 0.000 1.099 123 Q HN 0.623 nan 8.270 nan 0.000 0.501 124 H N 1.330 120.332 119.070 -0.114 0.000 2.790 124 H HA -0.022 4.535 4.556 0.001 0.000 0.358 124 H C -1.279 173.983 175.328 -0.109 0.000 1.103 124 H CA -1.576 54.404 56.048 -0.112 0.000 1.426 124 H CB 0.558 30.289 29.762 -0.052 0.000 1.424 124 H HN 0.025 nan 8.280 nan 0.000 0.599 125 P HA -0.131 nan 4.420 nan 0.000 0.218 125 P C 1.118 178.428 177.300 0.016 0.000 1.148 125 P CA 1.487 64.598 63.100 0.018 0.000 0.822 125 P CB 0.140 31.848 31.700 0.013 0.000 0.784 126 G N -0.361 108.383 108.800 -0.094 0.000 3.523 126 G HA2 0.017 3.977 3.960 0.001 0.000 0.270 126 G HA3 0.017 3.977 3.960 0.001 0.000 0.270 126 G C -0.229 174.279 174.900 -0.653 0.000 1.134 126 G CA -0.142 44.670 45.100 -0.480 0.000 0.825 126 G HN 0.059 nan 8.290 nan 0.000 0.534 127 D N 1.113 121.390 120.400 -0.206 0.000 2.455 127 D HA 0.138 4.779 4.640 0.001 0.000 0.234 127 D C 0.517 176.874 176.300 0.096 0.000 1.224 127 D CA -0.336 53.656 54.000 -0.012 0.000 0.999 127 D CB 0.375 41.157 40.800 -0.030 0.000 1.072 127 D HN 0.127 nan 8.370 nan 0.000 0.514 128 F N 0.870 120.990 119.950 0.283 0.000 2.710 128 F HA 0.184 4.712 4.527 0.001 0.000 0.298 128 F C 2.023 177.865 175.800 0.069 0.000 1.137 128 F CA 0.232 58.371 58.000 0.232 0.000 1.444 128 F CB -0.575 38.664 39.000 0.399 0.000 1.111 128 F HN 0.402 nan 8.300 nan 0.000 0.580 129 G N 0.572 109.524 108.800 0.253 0.000 2.568 129 G HA2 -0.249 3.712 3.960 0.001 0.000 0.222 129 G HA3 -0.249 3.712 3.960 0.001 0.000 0.222 129 G C -0.574 174.334 174.900 0.012 0.000 1.321 129 G CA -0.619 44.523 45.100 0.071 0.000 0.893 129 G HN 0.360 nan 8.290 nan 0.000 0.569 130 N N -0.566 118.055 118.700 -0.130 0.000 2.487 130 N HA 0.687 5.428 4.740 0.001 0.000 0.292 130 N C -0.830 174.476 175.510 -0.340 0.000 1.108 130 N CA -0.303 52.696 53.050 -0.084 0.000 0.956 130 N CB 1.033 39.487 38.487 -0.054 0.000 1.176 130 N HN 0.393 nan 8.380 nan 0.000 0.484 131 F N 0.561 120.427 119.950 -0.140 0.000 2.532 131 F HA 0.560 5.087 4.527 0.001 0.000 0.321 131 F C 0.228 175.934 175.800 -0.156 0.000 1.089 131 F CA -1.160 56.739 58.000 -0.169 0.000 0.926 131 F CB 1.497 40.357 39.000 -0.234 0.000 1.168 131 F HN 0.367 nan 8.300 nan 0.000 0.459 132 A N 2.427 125.266 122.820 0.032 0.000 2.454 132 A HA 0.568 4.889 4.320 0.001 0.000 0.260 132 A C -0.686 176.880 177.584 -0.030 0.000 1.106 132 A CA -0.300 51.731 52.037 -0.009 0.000 0.780 132 A CB 0.066 19.071 19.000 0.009 0.000 1.044 132 A HN 0.544 nan 8.150 nan 0.000 0.498 133 V N 3.905 123.753 119.914 -0.111 0.000 2.459 133 V HA 0.584 4.705 4.120 0.001 0.000 0.295 133 V C 0.308 176.365 176.094 -0.063 0.000 1.029 133 V CA -0.568 61.637 62.300 -0.159 0.000 0.874 133 V CB 1.488 33.051 31.823 -0.433 0.000 0.985 133 V HN 0.963 nan 8.190 nan 0.000 0.438 134 R N 3.500 123.995 120.500 -0.007 0.000 2.476 134 R HA 0.389 4.730 4.340 0.001 0.000 0.305 134 R C -0.243 176.075 176.300 0.029 0.000 0.965 134 R CA -0.392 55.714 56.100 0.010 0.000 0.867 134 R CB 0.918 31.227 30.300 0.016 0.000 1.176 134 R HN 0.767 nan 8.270 nan 0.000 0.447 135 D N 3.242 123.659 120.400 0.028 0.000 2.751 135 D HA -0.188 4.452 4.640 0.001 0.000 0.233 135 D C 0.689 177.030 176.300 0.068 0.000 1.149 135 D CA 2.343 56.366 54.000 0.039 0.000 0.682 135 D CB -0.973 39.842 40.800 0.026 0.000 1.068 135 D HN 1.071 nan 8.370 nan 0.000 0.429 136 G N -1.627 107.233 108.800 0.101 0.000 2.176 136 G HA2 -0.195 3.766 3.960 0.001 0.000 0.253 136 G HA3 -0.195 3.766 3.960 0.001 0.000 0.253 136 G C 0.230 175.293 174.900 0.272 0.000 0.979 136 G CA 0.926 46.140 45.100 0.189 0.000 0.641 136 G HN 1.596 nan 8.290 nan 0.000 0.530 137 S N -0.874 114.939 115.700 0.188 0.000 2.599 137 S HA 0.849 5.320 4.470 0.001 0.000 0.294 137 S C -0.720 173.979 174.600 0.167 0.000 1.094 137 S CA -0.356 57.973 58.200 0.214 0.000 0.931 137 S CB 2.770 66.059 63.200 0.149 0.000 1.093 137 S HN 1.395 nan 8.310 nan 0.000 0.488 138 L N 2.165 123.509 121.223 0.201 0.000 2.409 138 L HA 0.783 5.124 4.340 0.001 0.000 0.272 138 L C -2.237 174.759 176.870 0.211 0.000 0.980 138 L CA -0.551 54.377 54.840 0.147 0.000 0.826 138 L CB 1.601 43.714 42.059 0.090 0.000 1.268 138 L HN 0.979 nan 8.230 nan 0.000 0.407 139 W N 6.849 128.158 121.300 0.015 0.000 2.934 139 W HA 0.631 5.292 4.660 0.001 0.000 0.333 139 W C -1.316 175.251 176.519 0.080 0.000 1.035 139 W CA -0.502 56.843 57.345 0.001 0.000 1.256 139 W CB 1.286 30.784 29.460 0.063 0.000 1.306 139 W HN 0.537 nan 8.180 nan 0.000 0.430 140 R N 4.858 125.287 120.500 -0.119 0.000 2.561 140 R HA 0.340 4.681 4.340 0.001 0.000 0.266 140 R C -2.308 174.058 176.300 0.109 0.000 1.091 140 R CA -0.735 55.419 56.100 0.090 0.000 0.927 140 R CB 0.984 31.436 30.300 0.252 0.000 1.240 140 R HN 0.522 nan 8.270 nan 0.000 0.449 141 Y N 3.730 124.068 120.300 0.064 0.000 2.323 141 Y HA 0.629 5.180 4.550 0.001 0.000 0.331 141 Y C -0.616 175.403 175.900 0.198 0.000 1.092 141 Y CA -0.607 57.582 58.100 0.149 0.000 1.150 141 Y CB 1.085 39.586 38.460 0.069 0.000 1.200 141 Y HN 0.359 nan 8.280 nan 0.000 0.472 142 R N 4.750 125.023 120.500 -0.378 0.000 2.483 142 R HA 0.609 4.950 4.340 0.001 0.000 0.303 142 R C -1.209 174.769 176.300 -0.537 0.000 0.987 142 R CA -0.785 55.141 56.100 -0.290 0.000 0.881 142 R CB 1.527 31.866 30.300 0.066 0.000 1.177 142 R HN 0.770 nan 8.270 nan 0.000 0.451 143 A N 0.300 122.889 122.820 -0.385 0.000 2.311 143 A HA 0.686 5.006 4.320 0.001 0.000 0.334 143 A C 0.706 178.273 177.584 -0.029 0.000 1.139 143 A CA -0.059 51.866 52.037 -0.186 0.000 0.830 143 A CB 0.978 19.987 19.000 0.014 0.000 1.234 143 A HN 0.844 nan 8.150 nan 0.000 0.483 144 G N -0.052 108.761 108.800 0.021 0.000 2.225 144 G HA2 -0.152 3.808 3.960 0.001 0.000 0.264 144 G HA3 -0.152 3.808 3.960 0.001 0.000 0.264 144 G C -0.110 174.826 174.900 0.060 0.000 1.060 144 G CA 0.394 45.519 45.100 0.042 0.000 0.833 144 G HN 0.743 nan 8.290 nan 0.000 0.498 145 L N -0.793 120.483 121.223 0.087 0.000 2.439 145 L HA 0.552 4.893 4.340 0.001 0.000 0.261 145 L C 1.869 178.818 176.870 0.133 0.000 1.153 145 L CA -0.105 54.825 54.840 0.150 0.000 0.808 145 L CB 1.022 43.228 42.059 0.245 0.000 1.126 145 L HN 0.235 nan 8.230 nan 0.000 0.460 146 A N 1.647 124.553 122.820 0.144 0.000 2.123 146 A HA 0.283 4.604 4.320 0.001 0.000 0.214 146 A C 1.133 178.782 177.584 0.108 0.000 1.152 146 A CA 0.643 52.740 52.037 0.099 0.000 0.728 146 A CB -0.242 18.801 19.000 0.071 0.000 0.814 146 A HN 0.755 nan 8.150 nan 0.000 0.464 147 A N -0.511 122.404 122.820 0.158 0.000 2.386 147 A HA 0.540 4.861 4.320 0.001 0.000 0.246 147 A C 0.456 178.088 177.584 0.080 0.000 1.089 147 A CA 0.580 52.700 52.037 0.138 0.000 0.790 147 A CB 0.193 19.311 19.000 0.197 0.000 1.042 147 A HN 0.613 nan 8.150 nan 0.000 0.497 148 S N -0.958 114.772 115.700 0.050 0.000 2.546 148 S HA 0.545 5.015 4.470 0.001 0.000 0.274 148 S C 0.220 174.797 174.600 -0.037 0.000 1.121 148 S CA -0.673 57.533 58.200 0.010 0.000 0.887 148 S CB 0.928 64.147 63.200 0.032 0.000 1.094 148 S HN 0.566 nan 8.310 nan 0.000 0.474 149 L N 2.065 123.250 121.223 -0.064 0.000 2.585 149 L HA 0.452 4.792 4.340 0.001 0.000 0.226 149 L C 0.883 177.727 176.870 -0.043 0.000 1.113 149 L CA 0.095 54.890 54.840 -0.075 0.000 0.876 149 L CB -0.122 41.888 42.059 -0.082 0.000 1.072 149 L HN 0.622 nan 8.230 nan 0.000 0.468 150 A N -0.406 122.394 122.820 -0.032 0.000 2.354 150 A HA 0.783 5.104 4.320 0.001 0.000 0.321 150 A C 0.363 177.932 177.584 -0.025 0.000 1.125 150 A CA 0.142 52.162 52.037 -0.029 0.000 0.799 150 A CB 1.076 20.056 19.000 -0.034 0.000 1.293 150 A HN 0.236 nan 8.150 nan 0.000 0.452 151 G N 0.422 109.201 108.800 -0.036 0.000 2.725 151 G HA2 -0.081 3.879 3.960 0.001 0.000 0.220 151 G HA3 -0.081 3.879 3.960 0.001 0.000 0.220 151 G C -1.451 173.407 174.900 -0.071 0.000 1.357 151 G CA -0.020 45.041 45.100 -0.065 0.000 0.866 151 G HN 0.808 nan 8.290 nan 0.000 0.548 152 P HA -0.009 nan 4.420 nan 0.000 0.223 152 P C 0.740 178.054 177.300 0.024 0.000 1.151 152 P CA 1.558 64.582 63.100 -0.126 0.000 0.787 152 P CB -0.139 31.412 31.700 -0.249 0.000 0.788 153 H N -0.930 118.193 119.070 0.089 0.000 2.524 153 H HA 0.269 4.826 4.556 0.001 0.000 0.299 153 H C 0.612 176.063 175.328 0.205 0.000 1.074 153 H CA -0.618 55.539 56.048 0.182 0.000 1.115 153 H CB 0.151 29.967 29.762 0.090 0.000 1.522 153 H HN 0.030 nan 8.280 nan 0.000 0.543 154 S N 1.486 117.288 115.700 0.171 0.000 2.560 154 S HA -0.003 4.468 4.470 0.001 0.000 0.284 154 S C 1.510 176.098 174.600 -0.021 0.000 1.327 154 S CA -0.543 57.691 58.200 0.057 0.000 1.055 154 S CB 0.297 63.496 63.200 -0.001 0.000 0.868 154 S HN 0.592 nan 8.310 nan 0.000 0.506 155 I N 2.937 123.465 120.570 -0.070 0.000 3.684 155 I HA 0.296 4.467 4.170 0.001 0.000 0.304 155 I C 0.070 176.090 176.117 -0.162 0.000 1.278 155 I CA -0.357 60.838 61.300 -0.175 0.000 1.272 155 I CB -0.101 37.809 38.000 -0.149 0.000 1.029 155 I HN 0.219 nan 8.210 nan 0.000 0.458 156 V N 3.766 123.611 119.914 -0.114 0.000 2.599 156 V HA 0.251 4.372 4.120 0.001 0.000 0.300 156 V C 1.533 177.592 176.094 -0.059 0.000 1.034 156 V CA 1.235 63.496 62.300 -0.065 0.000 1.115 156 V CB -0.051 31.750 31.823 -0.036 0.000 0.934 156 V HN 0.783 nan 8.190 nan 0.000 0.485 157 G N 4.315 113.099 108.800 -0.026 0.000 2.199 157 G HA2 -0.224 3.736 3.960 0.001 0.000 0.254 157 G HA3 -0.224 3.736 3.960 0.001 0.000 0.254 157 G C 0.394 175.284 174.900 -0.016 0.000 0.982 157 G CA 0.305 45.398 45.100 -0.012 0.000 0.632 157 G HN 0.631 nan 8.290 nan 0.000 0.529 158 R N 0.206 120.670 120.500 -0.060 0.000 2.527 158 R HA 0.784 5.125 4.340 0.001 0.000 0.243 158 R C 0.249 176.560 176.300 0.019 0.000 1.206 158 R CA -0.059 56.002 56.100 -0.066 0.000 1.134 158 R CB 0.702 30.859 30.300 -0.238 0.000 1.347 158 R HN 0.574 nan 8.270 nan 0.000 0.580 159 A N 0.683 123.535 122.820 0.054 0.000 2.330 159 A HA 0.502 4.823 4.320 0.001 0.000 0.327 159 A C -0.622 177.053 177.584 0.152 0.000 1.155 159 A CA -0.654 51.441 52.037 0.097 0.000 0.803 159 A CB 1.349 20.401 19.000 0.087 0.000 1.208 159 A HN 0.330 nan 8.150 nan 0.000 0.477 160 V N 2.744 122.766 119.914 0.180 0.000 2.439 160 V HA 0.438 4.559 4.120 0.001 0.000 0.282 160 V C -0.281 175.890 176.094 0.129 0.000 1.039 160 V CA -0.301 62.149 62.300 0.251 0.000 0.913 160 V CB 1.352 33.378 31.823 0.337 0.000 0.983 160 V HN 0.626 nan 8.190 nan 0.000 0.460 161 V N 5.675 125.661 119.914 0.120 0.000 2.487 161 V HA 0.480 4.600 4.120 0.001 0.000 0.298 161 V C -0.261 175.824 176.094 -0.014 0.000 1.028 161 V CA -0.632 61.629 62.300 -0.065 0.000 0.860 161 V CB 2.046 33.641 31.823 -0.380 0.000 0.991 161 V HN 0.589 nan 8.190 nan 0.000 0.427 162 V N 4.698 124.565 119.914 -0.079 0.000 2.435 162 V HA 0.500 4.620 4.120 0.001 0.000 0.290 162 V C -0.147 175.901 176.094 -0.078 0.000 1.030 162 V CA -0.595 61.706 62.300 0.002 0.000 0.881 162 V CB 1.291 33.137 31.823 0.039 0.000 0.983 162 V HN 0.811 nan 8.190 nan 0.000 0.445 163 H N 2.460 121.574 119.070 0.073 0.000 2.595 163 H HA 0.498 5.054 4.556 0.001 0.000 0.346 163 H C 0.835 176.251 175.328 0.146 0.000 1.181 163 H CA -0.086 56.019 56.048 0.094 0.000 1.242 163 H CB 2.368 32.184 29.762 0.091 0.000 1.652 163 H HN 0.646 nan 8.280 nan 0.000 0.548 164 A N 1.663 124.637 122.820 0.256 0.000 2.072 164 A HA 0.161 4.481 4.320 0.001 0.000 0.216 164 A C 1.282 178.969 177.584 0.173 0.000 1.156 164 A CA 1.089 53.250 52.037 0.208 0.000 0.701 164 A CB -0.110 18.979 19.000 0.148 0.000 0.816 164 A HN 0.660 nan 8.150 nan 0.000 0.458 165 G N -1.101 107.801 108.800 0.171 0.000 3.075 165 G HA2 0.503 4.464 3.960 0.001 0.000 0.253 165 G HA3 0.503 4.464 3.960 0.001 0.000 0.253 165 G C -0.902 174.049 174.900 0.085 0.000 1.353 165 G CA -0.413 44.751 45.100 0.106 0.000 1.051 165 G HN 0.245 nan 8.290 nan 0.000 0.553 166 E N -0.287 119.946 120.200 0.055 0.000 2.231 166 E HA 0.245 4.595 4.350 0.001 0.000 0.277 166 E C -1.050 175.581 176.600 0.052 0.000 0.999 166 E CA -0.617 55.810 56.400 0.044 0.000 0.827 166 E CB 1.268 30.985 29.700 0.027 0.000 1.101 166 E HN 0.296 nan 8.360 nan 0.000 0.393 167 D N 2.546 122.993 120.400 0.077 0.000 2.312 167 D HA -0.033 4.608 4.640 0.001 0.000 0.252 167 D C 0.127 176.490 176.300 0.104 0.000 1.150 167 D CA -0.207 53.874 54.000 0.134 0.000 0.870 167 D CB 1.107 42.054 40.800 0.246 0.000 1.153 167 D HN 0.536 nan 8.370 nan 0.000 0.457 168 D N 3.721 124.177 120.400 0.092 0.000 2.349 168 D HA -0.087 4.554 4.640 0.001 0.000 0.224 168 D C 1.191 177.534 176.300 0.071 0.000 1.029 168 D CA -0.026 54.011 54.000 0.062 0.000 0.879 168 D CB -0.450 40.371 40.800 0.036 0.000 0.906 168 D HN 0.542 nan 8.370 nan 0.000 0.528 169 L N -0.900 120.401 121.223 0.131 0.000 3.843 169 L HA -0.229 4.112 4.340 0.001 0.000 0.411 169 L C 1.297 178.185 176.870 0.030 0.000 1.205 169 L CA 0.200 55.076 54.840 0.060 0.000 0.945 169 L CB -2.116 39.941 42.059 -0.003 0.000 1.929 169 L HN 0.447 nan 8.230 nan 0.000 0.934 170 G N -0.679 108.191 108.800 0.117 0.000 2.162 170 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 170 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 170 G C 0.664 175.572 174.900 0.013 0.000 0.976 170 G CA 0.456 45.590 45.100 0.057 0.000 0.655 170 G HN 0.397 nan 8.290 nan 0.000 0.533 171 R N 0.327 120.835 120.500 0.014 0.000 2.552 171 R HA 0.323 4.663 4.340 0.001 0.000 0.314 171 R C 1.852 178.154 176.300 0.003 0.000 1.041 171 R CA 0.476 56.577 56.100 0.001 0.000 1.076 171 R CB 0.305 30.603 30.300 -0.003 0.000 1.290 171 R HN 0.379 nan 8.270 nan 0.000 0.563 172 G N -0.137 108.666 108.800 0.005 0.000 2.838 172 G HA2 0.136 4.097 3.960 0.001 0.000 0.210 172 G HA3 0.136 4.097 3.960 0.001 0.000 0.210 172 G C 0.971 175.869 174.900 -0.003 0.000 1.153 172 G CA 0.464 45.565 45.100 0.002 0.000 0.778 172 G HN 0.414 nan 8.290 nan 0.000 0.539 173 G N -0.033 108.763 108.800 -0.006 0.000 2.143 173 G HA2 -0.241 3.720 3.960 0.001 0.000 0.249 173 G HA3 -0.241 3.720 3.960 0.001 0.000 0.249 173 G C 0.059 174.953 174.900 -0.010 0.000 0.981 173 G CA 0.501 45.597 45.100 -0.008 0.000 0.665 173 G HN 1.095 nan 8.290 nan 0.000 0.528 174 N N -2.117 116.576 118.700 -0.013 0.000 2.697 174 N HA 0.592 5.333 4.740 0.001 0.000 0.272 174 N C 0.615 176.111 175.510 -0.023 0.000 1.381 174 N CA -0.400 52.640 53.050 -0.016 0.000 0.797 174 N CB 0.530 39.008 38.487 -0.015 0.000 1.523 174 N HN -0.046 nan 8.380 nan 0.000 0.518 175 Q N 0.197 119.982 119.800 -0.025 0.000 2.084 175 Q HA 0.058 4.399 4.340 0.001 0.000 0.202 175 Q C 1.666 177.638 176.000 -0.048 0.000 0.978 175 Q CA 2.473 58.258 55.803 -0.032 0.000 0.844 175 Q CB -0.851 27.871 28.738 -0.028 0.000 0.898 175 Q HN 0.771 nan 8.270 nan 0.000 0.426 176 A N -0.423 122.365 122.820 -0.052 0.000 1.940 176 A HA -0.223 4.098 4.320 0.001 0.000 0.219 176 A C 2.318 179.837 177.584 -0.108 0.000 1.176 176 A CA 1.955 53.944 52.037 -0.081 0.000 0.631 176 A CB -1.207 17.756 19.000 -0.062 0.000 0.814 176 A HN 0.477 nan 8.150 nan 0.000 0.446 177 S N -0.463 115.197 115.700 -0.066 0.000 2.370 177 S HA -0.150 4.321 4.470 0.001 0.000 0.226 177 S C 1.710 176.293 174.600 -0.029 0.000 1.033 177 S CA 2.025 60.196 58.200 -0.047 0.000 1.011 177 S CB -0.583 62.609 63.200 -0.013 0.000 0.852 177 S HN 1.025 nan 8.310 nan 0.000 0.457 178 V N -1.458 118.438 119.914 -0.030 0.000 3.633 178 V HA 0.380 4.500 4.120 0.001 0.000 0.283 178 V C 1.353 177.436 176.094 -0.018 0.000 1.305 178 V CA 0.557 62.854 62.300 -0.005 0.000 1.153 178 V CB -0.477 31.333 31.823 -0.022 0.000 0.950 178 V HN 0.346 nan 8.190 nan 0.000 0.432 179 E N 2.232 122.373 120.200 -0.099 0.000 2.206 179 E HA 0.094 4.445 4.350 0.001 0.000 0.195 179 E C 1.265 177.596 176.600 -0.448 0.000 0.935 179 E CA 1.174 57.480 56.400 -0.157 0.000 0.875 179 E CB 0.172 29.774 29.700 -0.165 0.000 0.841 179 E HN 0.870 nan 8.360 nan 0.000 0.477 180 N N -2.191 116.114 118.700 -0.659 0.000 1.986 180 N HA 0.131 4.872 4.740 0.001 0.000 0.227 180 N C 0.792 175.725 175.510 -0.963 0.000 1.387 180 N CA 0.356 52.716 53.050 -1.149 0.000 0.810 180 N CB 1.229 39.249 38.487 -0.778 0.000 1.140 180 N HN 0.132 nan 8.380 nan 0.000 0.504 181 G N 1.098 109.523 108.800 -0.626 0.000 2.157 181 G HA2 -0.345 3.616 3.960 0.001 0.000 0.248 181 G HA3 -0.345 3.616 3.960 0.001 0.000 0.248 181 G C -0.011 174.839 174.900 -0.084 0.000 0.979 181 G CA -0.024 44.943 45.100 -0.222 0.000 0.650 181 G HN 0.401 nan 8.290 nan 0.000 0.529 182 N N -1.644 116.990 118.700 -0.111 0.000 2.725 182 N HA -0.234 4.507 4.740 0.001 0.000 0.251 182 N C 1.176 176.679 175.510 -0.012 0.000 1.031 182 N CA 1.435 54.460 53.050 -0.041 0.000 0.720 182 N CB -1.319 37.156 38.487 -0.019 0.000 0.930 182 N HN 1.614 nan 8.380 nan 0.000 0.543 183 A N -0.363 122.430 122.820 -0.045 0.000 2.278 183 A HA 0.501 4.821 4.320 0.001 0.000 0.212 183 A C 1.505 179.123 177.584 0.056 0.000 1.213 183 A CA 1.187 53.194 52.037 -0.049 0.000 0.840 183 A CB -0.137 18.737 19.000 -0.209 0.000 0.866 183 A HN 1.193 nan 8.150 nan 0.000 0.489 184 G N -0.263 108.600 108.800 0.105 0.000 2.632 184 G HA2 -0.217 3.744 3.960 0.001 0.000 0.224 184 G HA3 -0.217 3.744 3.960 0.001 0.000 0.224 184 G C -0.188 174.891 174.900 0.298 0.000 1.341 184 G CA -0.308 44.893 45.100 0.168 0.000 0.880 184 G HN 0.669 nan 8.290 nan 0.000 0.566 185 R N 0.145 120.770 120.500 0.208 0.000 2.694 185 R HA 0.315 4.656 4.340 0.001 0.000 0.268 185 R C 0.558 176.925 176.300 0.112 0.000 1.061 185 R CA -0.117 56.076 56.100 0.154 0.000 1.133 185 R CB 0.373 30.723 30.300 0.084 0.000 1.020 185 R HN 0.487 nan 8.270 nan 0.000 0.475 186 R N 2.813 123.297 120.500 -0.028 0.000 2.220 186 R HA 0.099 4.440 4.340 0.001 0.000 0.340 186 R C 0.898 177.112 176.300 -0.144 0.000 1.076 186 R CA -0.148 55.801 56.100 -0.252 0.000 0.920 186 R CB 0.504 30.660 30.300 -0.241 0.000 1.062 186 R HN 0.528 nan 8.270 nan 0.000 0.469 187 L N 1.489 122.632 121.223 -0.134 0.000 2.202 187 L HA 0.230 4.571 4.340 0.001 0.000 0.205 187 L C 0.744 177.546 176.870 -0.113 0.000 1.083 187 L CA 0.520 55.305 54.840 -0.091 0.000 0.790 187 L CB 0.196 42.215 42.059 -0.067 0.000 0.942 187 L HN 0.609 nan 8.230 nan 0.000 0.452 188 A N -1.115 121.629 122.820 -0.128 0.000 2.589 188 A HA 0.614 4.935 4.320 0.001 0.000 0.296 188 A C -1.101 176.426 177.584 -0.095 0.000 1.062 188 A CA -0.567 51.404 52.037 -0.109 0.000 0.686 188 A CB 1.186 20.110 19.000 -0.127 0.000 1.282 188 A HN 0.261 nan 8.150 nan 0.000 0.404 189 C N -0.881 118.380 119.300 -0.066 0.000 3.295 189 C HA 0.963 5.424 4.460 0.001 0.000 0.341 189 C C -0.450 174.534 174.990 -0.010 0.000 1.418 189 C CA -0.540 58.455 59.018 -0.040 0.000 1.240 189 C CB 0.698 28.398 27.740 -0.066 0.000 1.562 189 C HN 2.363 nan 8.230 nan 0.000 0.457 190 c N -0.532 118.080 118.600 0.020 0.000 3.292 190 c HA 0.788 5.358 4.570 0.001 0.000 0.338 190 c C -0.963 173.162 174.090 0.059 0.000 1.323 190 c CA -0.576 55.774 56.329 0.035 0.000 1.232 190 c CB 0.360 42.893 42.510 0.038 0.000 1.517 190 c HN 1.143 nan 8.230 nan 0.000 0.470 191 V N 1.815 121.762 119.914 0.056 0.000 2.481 191 V HA 0.470 4.591 4.120 0.001 0.000 0.286 191 V C 0.263 176.407 176.094 0.082 0.000 1.042 191 V CA -0.308 62.029 62.300 0.062 0.000 0.928 191 V CB 1.561 33.411 31.823 0.045 0.000 0.986 191 V HN 0.802 nan 8.190 nan 0.000 0.462 192 V N 4.453 124.422 119.914 0.093 0.000 2.470 192 V HA 0.474 4.595 4.120 0.001 0.000 0.276 192 V C 0.919 177.061 176.094 0.081 0.000 1.040 192 V CA 0.242 62.617 62.300 0.123 0.000 1.008 192 V CB 0.815 32.692 31.823 0.091 0.000 0.990 192 V HN 1.004 nan 8.190 nan 0.000 0.477 193 G N 3.582 112.442 108.800 0.100 0.000 2.420 193 G HA2 0.555 4.516 3.960 0.001 0.000 0.331 193 G HA3 0.555 4.516 3.960 0.001 0.000 0.331 193 G C -0.666 174.286 174.900 0.085 0.000 1.168 193 G CA -0.668 44.477 45.100 0.074 0.000 0.936 193 G HN 0.545 nan 8.290 nan 0.000 0.479 194 V N 0.738 120.689 119.914 0.062 0.000 2.599 194 V HA 0.291 4.411 4.120 0.001 0.000 0.300 194 V C 0.945 177.085 176.094 0.075 0.000 1.034 194 V CA -0.254 62.086 62.300 0.066 0.000 1.115 194 V CB -0.510 31.339 31.823 0.044 0.000 0.934 194 V HN 1.019 nan 8.190 nan 0.000 0.485 195 C N 3.158 122.518 119.300 0.100 0.000 3.213 195 C HA 0.970 5.431 4.460 0.001 0.000 0.319 195 C C 0.616 175.648 174.990 0.071 0.000 1.386 195 C CA -0.334 58.733 59.018 0.081 0.000 1.494 195 C CB 1.078 28.870 27.740 0.087 0.000 1.905 195 C HN 1.011 nan 8.230 nan 0.000 0.456 196 G N 0.382 109.189 108.800 0.013 0.000 2.616 196 G HA2 0.543 4.504 3.960 0.001 0.000 0.268 196 G HA3 0.543 4.504 3.960 0.001 0.000 0.268 196 G C -1.242 173.515 174.900 -0.239 0.000 1.213 196 G CA -0.652 44.417 45.100 -0.053 0.000 0.926 196 G HN 0.728 nan 8.290 nan 0.000 0.523 197 P HA -0.055 nan 4.420 nan 0.000 0.225 197 P C 1.849 178.985 177.300 -0.273 0.000 1.148 197 P CA 1.223 63.902 63.100 -0.702 0.000 0.779 197 P CB -0.053 31.419 31.700 -0.381 0.000 0.780 198 G N 1.100 109.820 108.800 -0.134 0.000 2.476 198 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 198 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 198 G C 1.607 176.500 174.900 -0.012 0.000 1.164 198 G CA 0.626 45.696 45.100 -0.050 0.000 0.768 198 G HN 0.252 nan 8.290 nan 0.000 0.560 199 L N -0.928 120.301 121.223 0.011 0.000 2.093 199 L HA -0.037 4.303 4.340 0.001 0.000 0.208 199 L C 2.653 179.549 176.870 0.044 0.000 1.085 199 L CA 0.883 55.743 54.840 0.033 0.000 0.755 199 L CB -0.355 41.742 42.059 0.063 0.000 0.904 199 L HN 0.476 nan 8.230 nan 0.000 0.435 200 W N 1.499 122.749 121.300 -0.082 0.000 2.402 200 W HA -0.139 4.522 4.660 0.001 0.000 0.286 200 W C 2.068 178.516 176.519 -0.118 0.000 1.221 200 W CA 1.230 58.534 57.345 -0.069 0.000 1.257 200 W CB 0.171 29.658 29.460 0.046 0.000 1.120 200 W HN 0.231 nan 8.180 nan 0.000 0.551 201 E N 0.475 120.708 120.200 0.055 0.000 2.033 201 E HA -0.140 4.211 4.350 0.001 0.000 0.189 201 E C 2.097 178.624 176.600 -0.121 0.000 0.979 201 E CA 1.088 57.474 56.400 -0.023 0.000 0.802 201 E CB -0.771 28.943 29.700 0.023 0.000 0.763 201 E HN 0.406 nan 8.360 nan 0.000 0.449 202 R N 0.491 120.934 120.500 -0.096 0.000 2.096 202 R HA -0.092 4.249 4.340 0.001 0.000 0.235 202 R C 0.663 176.859 176.300 -0.174 0.000 1.127 202 R CA 1.107 57.149 56.100 -0.097 0.000 0.968 202 R CB -0.236 30.032 30.300 -0.053 0.000 0.861 202 R HN 0.120 nan 8.270 nan 0.000 0.440 203 Q N -1.484 118.158 119.800 -0.264 0.000 2.333 203 Q HA -0.082 4.258 4.340 0.001 0.000 0.280 203 Q C -1.290 174.534 176.000 -0.293 0.000 1.182 203 Q CA 0.569 56.056 55.803 -0.528 0.000 0.754 203 Q CB -1.401 26.929 28.738 -0.679 0.000 1.129 203 Q HN 0.543 nan 8.270 nan 0.000 0.430 204 A N 0.000 122.765 122.820 -0.091 0.000 2.254 204 A HA 0.000 4.321 4.320 0.001 0.000 0.244 204 A CA 0.000 52.081 52.037 0.074 0.000 0.836 204 A CB 0.000 19.135 19.000 0.225 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486