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 1riw_1_B DATA FIRST_RESID 37 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KSPQELLcGA SLISDRWVLT AAHcLLYPPW DATA SEQUENCE DKNFTENDLL VRIGKHSRTR YERNIEKISM LEKIYIHPRY NWRENLDRDI DATA SEQUENCE ALMKLKKPVA FSDYIHPVCL PDRETAASLL QAGYKGRVTG WGNLKET 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 37 I HA 0.000 nan 4.170 nan 0.000 0.288 37 I C 0.000 176.123 176.117 0.010 0.000 1.063 37 I CA 0.000 61.302 61.300 0.004 0.000 1.566 37 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 38 V N 5.841 125.763 119.914 0.013 0.000 2.427 38 V HA 0.454 4.532 4.120 -0.071 0.000 0.286 38 V C 0.713 176.812 176.094 0.010 0.000 1.034 38 V CA -0.302 62.007 62.300 0.015 0.000 0.893 38 V CB 1.389 33.223 31.823 0.018 0.000 0.982 38 V HN 0.843 nan 8.190 nan 0.000 0.452 39 E N 1.896 122.102 120.200 0.009 0.000 2.513 39 E HA -0.175 4.132 4.350 -0.071 0.000 0.257 39 E C 0.441 177.043 176.600 0.004 0.000 1.098 39 E CA 1.009 57.413 56.400 0.007 0.000 0.752 39 E CB -1.103 28.602 29.700 0.009 0.000 1.324 39 E HN 1.006 nan 8.360 nan 0.000 0.403 40 G N -0.990 107.810 108.800 -0.000 0.000 2.857 40 G HA2 0.721 4.639 3.960 -0.071 0.000 0.217 40 G HA3 0.721 4.639 3.960 -0.071 0.000 0.217 40 G C -0.350 174.546 174.900 -0.007 0.000 1.357 40 G CA 0.118 45.214 45.100 -0.006 0.000 1.033 40 G HN 0.105 nan 8.290 nan 0.000 0.571 41 S N -0.954 114.738 115.700 -0.013 0.000 2.618 41 S HA 0.453 4.881 4.470 -0.071 0.000 0.277 41 S C -1.699 172.892 174.600 -0.015 0.000 1.138 41 S CA -0.630 57.565 58.200 -0.008 0.000 0.844 41 S CB 1.871 65.070 63.200 -0.002 0.000 1.127 41 S HN 0.482 nan 8.310 nan 0.000 0.474 42 D N 2.127 122.526 120.400 -0.001 0.000 2.458 42 D HA 0.448 5.045 4.640 -0.071 0.000 0.243 42 D C 0.257 176.572 176.300 0.026 0.000 1.146 42 D CA 0.376 54.380 54.000 0.008 0.000 0.877 42 D CB 0.538 41.361 40.800 0.038 0.000 1.176 42 D HN 0.649 nan 8.370 nan 0.000 0.461 43 A N 3.086 125.921 122.820 0.025 0.000 2.366 43 A HA 0.229 4.507 4.320 -0.071 0.000 0.249 43 A C 0.532 178.193 177.584 0.127 0.000 1.084 43 A CA -0.369 51.693 52.037 0.042 0.000 0.794 43 A CB 0.354 19.349 19.000 -0.007 0.000 1.034 43 A HN 0.572 nan 8.150 nan 0.000 0.491 44 E N 0.346 120.571 120.200 0.042 0.000 2.314 44 E HA 0.285 4.592 4.350 -0.071 0.000 0.262 44 E C -0.309 176.258 176.600 -0.056 0.000 1.093 44 E CA -0.731 55.667 56.400 -0.002 0.000 0.908 44 E CB 0.620 30.303 29.700 -0.027 0.000 1.091 44 E HN 0.465 nan 8.360 nan 0.000 0.425 45 I N 1.694 122.175 120.570 -0.147 0.000 2.618 45 I HA -0.021 4.107 4.170 -0.071 0.000 0.284 45 I C 1.524 177.605 176.117 -0.060 0.000 1.146 45 I CA 1.024 62.221 61.300 -0.172 0.000 1.425 45 I CB -0.295 37.620 38.000 -0.141 0.000 1.383 45 I HN 0.925 nan 8.210 nan 0.000 0.562 46 G N 5.440 114.235 108.800 -0.008 0.000 2.175 46 G HA2 -0.377 3.540 3.960 -0.071 0.000 0.265 46 G HA3 -0.377 3.540 3.960 -0.071 0.000 0.265 46 G C 1.058 175.846 174.900 -0.186 0.000 0.979 46 G CA 0.781 45.834 45.100 -0.078 0.000 0.663 46 G HN 0.651 nan 8.290 nan 0.000 0.533 47 M N 0.068 119.576 119.600 -0.154 0.000 2.229 47 M HA 0.171 4.609 4.480 -0.071 0.000 0.264 47 M C 1.466 177.568 176.300 -0.330 0.000 1.063 47 M CA 2.133 57.327 55.300 -0.177 0.000 1.114 47 M CB 0.209 32.754 32.600 -0.092 0.000 1.387 47 M HN 0.391 nan 8.290 nan 0.000 0.420 48 S N 0.536 115.983 115.700 -0.422 0.000 2.235 48 S HA 0.346 4.774 4.470 -0.071 0.000 0.152 48 S C -1.944 172.154 174.600 -0.838 0.000 1.649 48 S CA -1.347 56.398 58.200 -0.758 0.000 1.277 48 S CB 0.568 63.554 63.200 -0.357 0.000 1.299 48 S HN 0.260 nan 8.310 nan 0.000 0.388 49 P HA 0.010 nan 4.420 nan 0.000 0.231 49 P C 0.511 177.665 177.300 -0.242 0.000 1.158 49 P CA 0.493 63.317 63.100 -0.460 0.000 0.763 49 P CB -0.317 31.169 31.700 -0.356 0.000 0.805 50 W N -1.172 120.158 121.300 0.050 0.000 3.177 50 W HA 0.439 5.061 4.660 -0.063 0.000 0.309 50 W C 0.628 177.185 176.519 0.063 0.000 1.224 50 W CA -0.662 56.708 57.345 0.042 0.000 1.718 50 W CB -1.359 28.113 29.460 0.019 0.000 1.078 50 W HN -0.172 nan 8.180 nan 0.000 0.618 51 Q N 2.290 122.154 119.800 0.106 0.000 2.300 51 Q HA 0.320 4.618 4.340 -0.071 0.000 0.280 51 Q C -0.752 175.388 176.000 0.232 0.000 1.033 51 Q CA 0.346 56.233 55.803 0.140 0.000 0.903 51 Q CB 0.940 29.648 28.738 -0.051 0.000 1.195 51 Q HN 0.109 nan 8.270 nan 0.000 0.386 52 V N 5.492 125.570 119.914 0.274 0.000 2.735 52 V HA 0.444 4.522 4.120 -0.071 0.000 0.310 52 V C -0.509 175.802 176.094 0.363 0.000 1.061 52 V CA -0.883 61.586 62.300 0.282 0.000 0.913 52 V CB 1.979 33.923 31.823 0.202 0.000 1.005 52 V HN 0.951 nan 8.190 nan 0.000 0.428 53 M N 5.016 124.776 119.600 0.268 0.000 2.149 53 M HA 0.548 4.986 4.480 -0.071 0.000 0.342 53 M C -1.503 174.868 176.300 0.118 0.000 1.068 53 M CA -0.561 54.846 55.300 0.179 0.000 0.991 53 M CB 0.970 33.452 32.600 -0.197 0.000 1.596 53 M HN 0.540 nan 8.290 nan 0.000 0.439 54 L N 5.841 127.139 121.223 0.125 0.000 2.278 54 L HA 0.344 4.642 4.340 -0.071 0.000 0.287 54 L C -0.986 175.944 176.870 0.100 0.000 1.072 54 L CA -0.223 54.662 54.840 0.075 0.000 0.819 54 L CB 0.315 42.388 42.059 0.023 0.000 1.176 54 L HN 0.630 nan 8.230 nan 0.000 0.435 55 F N 4.437 124.326 119.950 -0.101 0.000 2.436 55 F HA 0.431 4.928 4.527 -0.051 0.000 0.340 55 F C 0.407 176.117 175.800 -0.150 0.000 1.113 55 F CA -0.737 57.192 58.000 -0.118 0.000 1.022 55 F CB 1.209 40.147 39.000 -0.104 0.000 1.128 55 F HN 0.369 nan 8.300 nan 0.000 0.466 56 R N 5.276 125.383 120.500 -0.655 0.000 2.357 56 R HA 0.231 4.528 4.340 -0.071 0.000 0.296 56 R C 0.901 176.824 176.300 -0.627 0.000 1.052 56 R CA -0.281 55.482 56.100 -0.562 0.000 0.988 56 R CB 0.992 31.015 30.300 -0.462 0.000 1.025 56 R HN 0.835 nan 8.270 nan 0.000 0.469 57 K N 1.018 121.225 120.400 -0.321 0.000 1.973 57 K HA -0.049 4.229 4.320 -0.071 0.000 0.210 57 K C 0.108 176.595 176.600 -0.189 0.000 1.045 57 K CA 1.658 57.826 56.287 -0.198 0.000 0.937 57 K CB 0.015 32.462 32.500 -0.088 0.000 0.721 57 K HN 0.678 nan 8.250 nan 0.000 0.438 58 S N 1.637 117.254 115.700 -0.137 0.000 2.736 58 S HA 0.345 4.772 4.470 -0.071 0.000 0.285 58 S C -2.628 171.932 174.600 -0.066 0.000 1.163 58 S CA -1.523 56.621 58.200 -0.094 0.000 1.025 58 S CB 1.762 64.932 63.200 -0.050 0.000 1.030 58 S HN 0.043 nan 8.310 nan 0.000 0.486 59 P HA 0.202 nan 4.420 nan 0.000 0.275 59 P C -0.798 176.383 177.300 -0.198 0.000 1.227 59 P CA -0.339 62.703 63.100 -0.097 0.000 0.781 59 P CB 0.583 32.248 31.700 -0.059 0.000 0.906 60 Q N 2.203 121.879 119.800 -0.208 0.000 2.283 60 Q HA 0.028 4.325 4.340 -0.071 0.000 0.269 60 Q C 0.341 176.121 176.000 -0.366 0.000 1.187 60 Q CA 0.783 56.353 55.803 -0.389 0.000 0.922 60 Q CB 0.067 28.771 28.738 -0.056 0.000 1.323 60 Q HN 0.519 nan 8.270 nan 0.000 0.432 61 E N 2.031 121.850 120.200 -0.634 0.000 2.407 61 E HA 0.303 4.611 4.350 -0.071 0.000 0.279 61 E C -1.456 174.982 176.600 -0.269 0.000 1.012 61 E CA -1.054 55.182 56.400 -0.273 0.000 0.800 61 E CB 0.693 30.309 29.700 -0.140 0.000 1.276 61 E HN 0.286 nan 8.360 nan 0.000 0.452 62 L N 2.217 123.443 121.223 0.005 0.000 2.453 62 L HA 0.158 4.455 4.340 -0.071 0.000 0.272 62 L C -0.271 176.606 176.870 0.012 0.000 1.182 62 L CA 0.268 55.153 54.840 0.076 0.000 0.858 62 L CB 0.377 42.495 42.059 0.097 0.000 1.120 62 L HN 0.834 nan 8.230 nan 0.000 0.474 63 L N 3.375 124.600 121.223 0.003 0.000 2.433 63 L HA 0.245 4.543 4.340 -0.071 0.000 0.200 63 L C 0.243 177.139 176.870 0.044 0.000 1.059 63 L CA 0.245 55.074 54.840 -0.017 0.000 0.835 63 L CB 0.460 42.434 42.059 -0.141 0.000 1.076 63 L HN 0.662 nan 8.230 nan 0.000 0.481 64 c N -2.017 116.620 118.600 0.062 0.000 3.259 64 c HA 0.569 5.097 4.570 -0.071 0.000 0.344 64 c C 0.247 174.424 174.090 0.145 0.000 1.401 64 c CA -0.991 55.388 56.329 0.083 0.000 1.219 64 c CB 1.014 43.531 42.510 0.012 0.000 1.521 64 c HN 0.453 nan 8.230 nan 0.000 0.455 65 G N 0.036 108.927 108.800 0.151 0.000 2.511 65 G HA2 0.884 4.801 3.960 -0.071 0.000 0.316 65 G HA3 0.884 4.801 3.960 -0.071 0.000 0.316 65 G C -0.617 174.367 174.900 0.140 0.000 1.210 65 G CA 0.454 45.674 45.100 0.200 0.000 0.969 65 G HN 1.669 nan 8.290 nan 0.000 0.492 66 A N -0.844 122.073 122.820 0.160 0.000 2.511 66 A HA 0.855 5.133 4.320 -0.071 0.000 0.293 66 A C -0.443 177.238 177.584 0.162 0.000 1.098 66 A CA 0.152 52.270 52.037 0.134 0.000 0.643 66 A CB 1.007 20.085 19.000 0.129 0.000 1.302 66 A HN 2.114 nan 8.150 nan 0.000 0.446 67 S N -0.709 115.085 115.700 0.156 0.000 2.546 67 S HA 0.680 5.107 4.470 -0.071 0.000 0.274 67 S C -1.302 173.410 174.600 0.186 0.000 1.121 67 S CA -0.547 57.766 58.200 0.189 0.000 0.887 67 S CB 1.427 64.715 63.200 0.146 0.000 1.094 67 S HN 1.819 nan 8.310 nan 0.000 0.474 68 L N 3.296 124.655 121.223 0.226 0.000 2.260 68 L HA 0.569 4.867 4.340 -0.071 0.000 0.289 68 L C 0.452 177.417 176.870 0.158 0.000 1.057 68 L CA -0.404 54.558 54.840 0.203 0.000 0.811 68 L CB 0.521 42.706 42.059 0.211 0.000 1.184 68 L HN 0.861 nan 8.230 nan 0.000 0.429 69 I N 1.275 121.937 120.570 0.154 0.000 4.082 69 I HA 0.432 4.560 4.170 -0.071 0.000 0.337 69 I C 0.276 176.469 176.117 0.126 0.000 1.352 69 I CA 0.206 61.563 61.300 0.096 0.000 1.097 69 I CB -0.002 38.040 38.000 0.070 0.000 1.048 69 I HN 0.594 nan 8.210 nan 0.000 0.393 70 S N 0.396 116.228 115.700 0.219 0.000 2.656 70 S HA 0.144 4.572 4.470 -0.071 0.000 0.265 70 S C -0.126 174.704 174.600 0.383 0.000 1.132 70 S CA -0.034 58.343 58.200 0.293 0.000 0.819 70 S CB 0.831 64.216 63.200 0.309 0.000 1.119 70 S HN 0.255 nan 8.310 nan 0.000 0.476 71 D N 0.099 120.725 120.400 0.375 0.000 2.350 71 D HA -0.007 4.591 4.640 -0.071 0.000 0.216 71 D C 1.070 177.426 176.300 0.094 0.000 0.968 71 D CA 0.682 54.800 54.000 0.197 0.000 0.894 71 D CB -0.203 40.496 40.800 -0.168 0.000 0.909 71 D HN 0.566 nan 8.370 nan 0.000 0.520 72 R N -1.967 118.587 120.500 0.090 0.000 2.541 72 R HA 0.202 4.500 4.340 -0.071 0.000 0.332 72 R C -0.754 175.365 176.300 -0.303 0.000 0.951 72 R CA -0.401 55.627 56.100 -0.120 0.000 1.136 72 R CB 0.595 30.758 30.300 -0.229 0.000 1.449 72 R HN 0.046 nan 8.270 nan 0.000 0.531 73 W N 0.568 121.920 121.300 0.087 0.000 2.656 73 W HA 0.503 5.121 4.660 -0.070 0.000 0.327 73 W C -0.583 175.988 176.519 0.086 0.000 1.041 73 W CA -0.693 56.699 57.345 0.079 0.000 1.229 73 W CB 1.804 31.295 29.460 0.051 0.000 1.397 73 W HN -0.356 nan 8.180 nan 0.000 0.479 74 V N 4.783 124.890 119.914 0.321 0.000 2.540 74 V HA 0.449 4.526 4.120 -0.071 0.000 0.302 74 V C -0.863 175.366 176.094 0.225 0.000 1.035 74 V CA -1.051 61.385 62.300 0.227 0.000 0.873 74 V CB 1.616 33.535 31.823 0.159 0.000 0.992 74 V HN 0.361 nan 8.190 nan 0.000 0.428 75 L N 4.314 125.638 121.223 0.169 0.000 2.325 75 L HA 0.907 5.204 4.340 -0.071 0.000 0.278 75 L C -0.038 176.892 176.870 0.100 0.000 1.023 75 L CA 0.927 55.845 54.840 0.129 0.000 0.811 75 L CB 1.928 44.040 42.059 0.089 0.000 1.249 75 L HN 0.860 nan 8.230 nan 0.000 0.431 76 T N 2.587 117.187 114.554 0.076 0.000 2.645 76 T HA 0.793 5.100 4.350 -0.071 0.000 0.300 76 T C -1.483 173.218 174.700 0.001 0.000 1.210 76 T CA -0.040 62.085 62.100 0.040 0.000 1.034 76 T CB 1.031 69.919 68.868 0.034 0.000 1.537 76 T HN 0.888 nan 8.240 nan 0.000 0.492 77 A N 0.607 123.392 122.820 -0.058 0.000 2.309 77 A HA 0.734 5.012 4.320 -0.071 0.000 0.298 77 A C 1.467 178.934 177.584 -0.196 0.000 1.165 77 A CA 0.269 52.243 52.037 -0.105 0.000 0.821 77 A CB 0.380 19.293 19.000 -0.146 0.000 1.102 77 A HN 1.205 nan 8.150 nan 0.000 0.500 78 A N 1.411 124.083 122.820 -0.247 0.000 1.940 78 A HA -0.181 4.097 4.320 -0.071 0.000 0.219 78 A C 1.780 179.127 177.584 -0.394 0.000 1.176 78 A CA 1.830 53.594 52.037 -0.455 0.000 0.631 78 A CB -1.011 17.359 19.000 -1.049 0.000 0.814 78 A HN 1.113 nan 8.150 nan 0.000 0.446 79 H N -1.808 117.108 119.070 -0.255 0.000 2.561 79 H HA -0.031 4.483 4.556 -0.070 0.000 0.278 79 H C 1.636 176.977 175.328 0.023 0.000 1.014 79 H CA 1.226 57.276 56.048 0.004 0.000 1.211 79 H CB -0.703 29.067 29.762 0.014 0.000 1.365 79 H HN 0.424 nan 8.280 nan 0.000 0.594 80 c N 0.560 118.932 118.600 -0.380 0.000 2.485 80 c HA 0.129 4.656 4.570 -0.071 0.000 0.277 80 c C 2.767 176.939 174.090 0.136 0.000 1.376 80 c CA 0.180 56.406 56.329 -0.172 0.000 1.759 80 c CB -0.557 41.837 42.510 -0.194 0.000 1.970 80 c HN 0.528 nan 8.230 nan 0.000 0.509 81 L N -1.255 120.038 121.223 0.117 0.000 2.500 81 L HA 0.325 4.622 4.340 -0.071 0.000 0.219 81 L C 0.072 177.041 176.870 0.165 0.000 1.057 81 L CA 0.409 55.407 54.840 0.264 0.000 0.854 81 L CB 0.055 42.200 42.059 0.143 0.000 1.078 81 L HN 0.164 nan 8.230 nan 0.000 0.480 82 L N -0.605 120.687 121.223 0.115 0.000 2.439 82 L HA 0.457 4.755 4.340 -0.071 0.000 0.270 82 L C -1.770 175.251 176.870 0.251 0.000 0.972 82 L CA -0.440 54.463 54.840 0.106 0.000 0.836 82 L CB 1.689 43.827 42.059 0.132 0.000 1.255 82 L HN 0.006 nan 8.230 nan 0.000 0.404 83 Y N 7.002 127.238 120.300 -0.106 0.000 2.555 83 Y HA 0.384 4.892 4.550 -0.070 0.000 0.307 83 Y C -2.441 173.296 175.900 -0.273 0.000 1.138 83 Y CA -1.522 56.490 58.100 -0.146 0.000 1.335 83 Y CB 1.004 39.411 38.460 -0.088 0.000 1.115 83 Y HN 0.521 nan 8.280 nan 0.000 0.565 84 P HA -0.156 nan 4.420 nan 0.000 0.218 84 P C -1.504 175.500 177.300 -0.493 0.000 1.152 84 P CA 1.891 64.544 63.100 -0.745 0.000 0.857 84 P CB -0.368 30.568 31.700 -1.274 0.000 0.787 85 P HA -0.126 nan 4.420 nan 0.000 0.221 85 P C 0.542 177.959 177.300 0.194 0.000 1.145 85 P CA 1.262 64.231 63.100 -0.219 0.000 0.795 85 P CB -0.358 31.125 31.700 -0.360 0.000 0.775 86 W N -0.962 120.261 121.300 -0.129 0.000 3.132 86 W HA 0.207 4.824 4.660 -0.073 0.000 0.364 86 W C 0.123 176.603 176.519 -0.065 0.000 1.129 86 W CA -0.448 56.909 57.345 0.019 0.000 1.815 86 W CB -0.816 28.764 29.460 0.201 0.000 1.099 86 W HN 0.001 nan 8.180 nan 0.000 0.605 87 D N 0.471 120.900 120.400 0.048 0.000 2.907 87 D HA -0.201 4.396 4.640 -0.071 0.000 0.226 87 D C 0.370 176.606 176.300 -0.106 0.000 1.141 87 D CA 0.838 54.801 54.000 -0.062 0.000 0.779 87 D CB -0.978 39.794 40.800 -0.045 0.000 1.095 87 D HN 0.277 nan 8.370 nan 0.000 0.430 88 K N 1.271 121.611 120.400 -0.101 0.000 2.248 88 K HA 0.271 4.548 4.320 -0.071 0.000 0.281 88 K C -0.168 176.246 176.600 -0.310 0.000 1.054 88 K CA -0.344 55.784 56.287 -0.266 0.000 0.903 88 K CB 0.748 33.172 32.500 -0.128 0.000 1.077 88 K HN -0.083 nan 8.250 nan 0.000 0.474 89 N N 5.334 123.784 118.700 -0.416 0.000 2.700 89 N HA 0.140 4.837 4.740 -0.071 0.000 0.242 89 N C -1.649 173.752 175.510 -0.183 0.000 1.541 89 N CA -0.489 52.420 53.050 -0.235 0.000 0.764 89 N CB -0.103 38.285 38.487 -0.165 0.000 1.319 89 N HN 0.319 nan 8.380 nan 0.000 0.518 90 F N 0.436 120.387 119.950 0.002 0.000 2.602 90 F HA 0.210 4.697 4.527 -0.067 0.000 0.367 90 F C 1.755 177.546 175.800 -0.015 0.000 1.126 90 F CA 0.422 58.419 58.000 -0.006 0.000 1.321 90 F CB 0.657 39.655 39.000 -0.004 0.000 1.094 90 F HN 0.018 nan 8.300 nan 0.000 0.594 91 T N 1.180 115.853 114.554 0.199 0.000 2.950 91 T HA 0.278 4.585 4.350 -0.071 0.000 0.288 91 T C 1.052 175.789 174.700 0.061 0.000 1.035 91 T CA -0.571 61.580 62.100 0.086 0.000 1.028 91 T CB 1.174 70.071 68.868 0.048 0.000 1.109 91 T HN 0.587 nan 8.240 nan 0.000 0.514 92 E N 1.286 121.495 120.200 0.013 0.000 2.136 92 E HA -0.165 4.142 4.350 -0.071 0.000 0.202 92 E C 1.802 178.398 176.600 -0.007 0.000 1.019 92 E CA 1.809 58.204 56.400 -0.009 0.000 0.819 92 E CB -0.144 29.536 29.700 -0.032 0.000 0.739 92 E HN 0.542 nan 8.360 nan 0.000 0.458 93 N N 0.397 119.099 118.700 0.002 0.000 2.512 93 N HA -0.102 4.596 4.740 -0.071 0.000 0.183 93 N C 0.375 175.884 175.510 -0.002 0.000 1.073 93 N CA 0.551 53.601 53.050 -0.001 0.000 0.911 93 N CB 0.090 38.578 38.487 0.002 0.000 0.964 93 N HN 0.201 nan 8.380 nan 0.000 0.447 94 D N 0.709 121.117 120.400 0.013 0.000 2.317 94 D HA 0.037 4.635 4.640 -0.071 0.000 0.211 94 D C 0.531 176.763 176.300 -0.114 0.000 0.966 94 D CA 0.669 54.667 54.000 -0.002 0.000 0.876 94 D CB 0.408 41.288 40.800 0.132 0.000 0.927 94 D HN 0.250 nan 8.370 nan 0.000 0.519 95 L N -1.797 119.361 121.223 -0.107 0.000 2.389 95 L HA 0.587 4.885 4.340 -0.071 0.000 0.249 95 L C -0.788 176.059 176.870 -0.039 0.000 1.083 95 L CA -1.108 53.655 54.840 -0.129 0.000 0.876 95 L CB 1.475 43.396 42.059 -0.229 0.000 1.489 95 L HN -0.352 nan 8.230 nan 0.000 0.412 96 L N 0.466 121.697 121.223 0.012 0.000 2.359 96 L HA 0.877 5.174 4.340 -0.071 0.000 0.256 96 L C -1.058 175.855 176.870 0.072 0.000 1.026 96 L CA -1.238 53.635 54.840 0.055 0.000 0.828 96 L CB 2.496 44.620 42.059 0.108 0.000 1.406 96 L HN 0.554 nan 8.230 nan 0.000 0.413 97 V N -0.934 119.012 119.914 0.053 0.000 2.448 97 V HA 0.636 4.714 4.120 -0.071 0.000 0.295 97 V C -0.618 175.500 176.094 0.040 0.000 1.025 97 V CA -0.723 61.612 62.300 0.059 0.000 0.859 97 V CB 1.507 33.367 31.823 0.062 0.000 0.988 97 V HN 0.713 nan 8.190 nan 0.000 0.431 98 R N 4.960 125.471 120.500 0.017 0.000 2.295 98 R HA 0.761 5.058 4.340 -0.071 0.000 0.324 98 R C -0.948 175.371 176.300 0.032 0.000 0.968 98 R CA -0.471 55.612 56.100 -0.029 0.000 0.837 98 R CB 1.908 32.106 30.300 -0.170 0.000 1.133 98 R HN 0.767 nan 8.270 nan 0.000 0.450 99 I N 0.578 121.184 120.570 0.059 0.000 2.603 99 I HA 0.405 4.533 4.170 -0.071 0.000 0.300 99 I C 1.037 177.215 176.117 0.102 0.000 1.017 99 I CA -0.582 60.784 61.300 0.111 0.000 1.098 99 I CB 2.067 40.144 38.000 0.129 0.000 1.279 99 I HN 0.886 nan 8.210 nan 0.000 0.437 100 G N 3.190 112.073 108.800 0.138 0.000 2.143 100 G HA2 -0.224 3.694 3.960 -0.071 0.000 0.249 100 G HA3 -0.224 3.694 3.960 -0.071 0.000 0.249 100 G C 0.124 175.081 174.900 0.095 0.000 0.981 100 G CA -0.243 44.939 45.100 0.137 0.000 0.665 100 G HN 0.606 nan 8.290 nan 0.000 0.528 101 K N -1.288 119.201 120.400 0.148 0.000 2.107 101 K HA 0.595 4.872 4.320 -0.071 0.000 0.251 101 K C 0.759 177.584 176.600 0.376 0.000 1.012 101 K CA -0.102 56.278 56.287 0.155 0.000 0.920 101 K CB 1.067 33.568 32.500 0.002 0.000 1.033 101 K HN 0.347 nan 8.250 nan 0.000 0.478 102 H N -0.670 118.518 119.070 0.196 0.000 1.855 102 H HA 0.111 4.612 4.556 -0.091 0.000 0.178 102 H C 0.018 175.541 175.328 0.325 0.000 0.923 102 H CA 0.166 56.358 56.048 0.240 0.000 0.993 102 H CB 0.292 30.090 29.762 0.059 0.000 1.078 102 H HN 0.456 nan 8.280 nan 0.000 0.349 103 S N 0.880 116.640 115.700 0.101 0.000 2.549 103 S HA 0.102 4.530 4.470 -0.071 0.000 0.279 103 S C 1.447 175.964 174.600 -0.139 0.000 1.321 103 S CA -0.143 58.048 58.200 -0.014 0.000 1.054 103 S CB 0.841 64.029 63.200 -0.021 0.000 0.899 103 S HN 0.543 nan 8.310 nan 0.000 0.497 104 R N 2.025 122.428 120.500 -0.161 0.000 2.057 104 R HA -0.072 4.226 4.340 -0.071 0.000 0.229 104 R C 2.135 178.231 176.300 -0.340 0.000 1.136 104 R CA 2.189 58.029 56.100 -0.433 0.000 0.952 104 R CB -0.861 29.362 30.300 -0.128 0.000 0.848 104 R HN 0.860 nan 8.270 nan 0.000 0.430 105 T N -1.383 113.072 114.554 -0.166 0.000 3.031 105 T HA 0.032 4.340 4.350 -0.071 0.000 0.254 105 T C 1.126 175.764 174.700 -0.103 0.000 1.060 105 T CA -0.166 61.867 62.100 -0.111 0.000 1.135 105 T CB -0.171 68.672 68.868 -0.042 0.000 0.896 105 T HN 0.244 nan 8.240 nan 0.000 0.472 106 R N 0.420 120.864 120.500 -0.094 0.000 2.641 106 R HA 0.160 4.458 4.340 -0.071 0.000 0.269 106 R C -0.841 175.415 176.300 -0.073 0.000 1.074 106 R CA -0.656 55.407 56.100 -0.062 0.000 1.133 106 R CB 0.096 30.362 30.300 -0.056 0.000 1.029 106 R HN 0.336 nan 8.270 nan 0.000 0.488 107 Y N 2.638 122.857 120.300 -0.135 0.000 2.425 107 Y HA 0.162 4.685 4.550 -0.045 0.000 0.347 107 Y C -0.823 175.006 175.900 -0.117 0.000 0.976 107 Y CA -0.567 57.442 58.100 -0.151 0.000 1.190 107 Y CB 0.847 39.232 38.460 -0.125 0.000 1.136 107 Y HN 0.668 nan 8.280 nan 0.000 0.517 108 E N 6.612 126.429 120.200 -0.639 0.000 1.892 108 E HA 0.079 4.387 4.350 -0.071 0.000 0.271 108 E C -0.130 176.033 176.600 -0.728 0.000 1.146 108 E CA -0.343 55.733 56.400 -0.540 0.000 1.096 108 E CB 0.084 29.582 29.700 -0.338 0.000 1.155 108 E HN 0.540 nan 8.360 nan 0.000 0.458 109 R N 2.185 122.222 120.500 -0.773 0.000 2.537 109 R HA -0.135 4.162 4.340 -0.071 0.000 0.281 109 R C -0.014 176.124 176.300 -0.270 0.000 0.988 109 R CA 0.581 56.376 56.100 -0.510 0.000 1.077 109 R CB 0.077 30.270 30.300 -0.178 0.000 0.932 109 R HN 0.426 nan 8.270 nan 0.000 0.409 110 N N 2.001 120.599 118.700 -0.170 0.000 2.936 110 N HA -0.227 4.471 4.740 -0.071 0.000 0.236 110 N C -0.124 175.321 175.510 -0.108 0.000 0.930 110 N CA 1.873 54.868 53.050 -0.091 0.000 0.966 110 N CB -0.974 37.474 38.487 -0.065 0.000 1.090 110 N HN 0.650 nan 8.380 nan 0.000 0.592 111 I N -0.567 119.883 120.570 -0.199 0.000 3.746 111 I HA 0.044 4.172 4.170 -0.071 0.000 0.262 111 I C 0.924 176.952 176.117 -0.147 0.000 1.153 111 I CA -0.214 60.940 61.300 -0.243 0.000 1.395 111 I CB 0.097 37.812 38.000 -0.476 0.000 1.589 111 I HN 0.130 nan 8.210 nan 0.000 0.441 112 E N 3.077 123.156 120.200 -0.202 0.000 2.374 112 E HA 0.294 4.602 4.350 -0.071 0.000 0.260 112 E C -0.748 175.831 176.600 -0.034 0.000 1.101 112 E CA -0.466 55.869 56.400 -0.108 0.000 0.907 112 E CB 0.984 30.588 29.700 -0.159 0.000 1.014 112 E HN -0.082 nan 8.360 nan 0.000 0.427 113 K N 2.140 122.555 120.400 0.025 0.000 2.378 113 K HA 0.468 4.745 4.320 -0.071 0.000 0.252 113 K C -0.835 175.796 176.600 0.052 0.000 0.931 113 K CA -0.660 55.660 56.287 0.056 0.000 0.794 113 K CB 1.803 34.345 32.500 0.070 0.000 1.181 113 K HN 0.579 nan 8.250 nan 0.000 0.425 114 I N 1.801 122.405 120.570 0.056 0.000 2.362 114 I HA 0.260 4.387 4.170 -0.071 0.000 0.289 114 I C -0.125 176.008 176.117 0.026 0.000 0.994 114 I CA -0.405 60.914 61.300 0.033 0.000 1.158 114 I CB 1.807 39.820 38.000 0.023 0.000 1.315 114 I HN 0.337 nan 8.210 nan 0.000 0.451 115 S N 6.525 122.239 115.700 0.024 0.000 2.607 115 S HA 0.673 5.101 4.470 -0.071 0.000 0.303 115 S C -0.371 174.232 174.600 0.005 0.000 1.086 115 S CA -0.824 57.383 58.200 0.012 0.000 0.995 115 S CB 2.120 65.328 63.200 0.013 0.000 1.084 115 S HN 0.452 nan 8.310 nan 0.000 0.507 116 M N 1.858 121.453 119.600 -0.008 0.000 2.478 116 M HA 0.476 4.913 4.480 -0.071 0.000 0.327 116 M C -1.006 175.277 176.300 -0.029 0.000 1.187 116 M CA -0.541 54.750 55.300 -0.014 0.000 1.022 116 M CB 0.844 33.433 32.600 -0.018 0.000 1.629 116 M HN 0.371 nan 8.290 nan 0.000 0.461 117 L N 1.278 122.482 121.223 -0.031 0.000 2.292 117 L HA 0.247 4.545 4.340 -0.071 0.000 0.284 117 L C 1.064 177.899 176.870 -0.059 0.000 1.065 117 L CA -0.090 54.722 54.840 -0.046 0.000 0.806 117 L CB 1.036 43.075 42.059 -0.033 0.000 1.175 117 L HN 0.842 nan 8.230 nan 0.000 0.431 118 E N 2.267 122.417 120.200 -0.084 0.000 2.102 118 E HA -0.021 4.287 4.350 -0.071 0.000 0.190 118 E C 0.091 176.640 176.600 -0.085 0.000 0.971 118 E CA 0.665 57.017 56.400 -0.080 0.000 0.821 118 E CB 0.632 30.274 29.700 -0.097 0.000 0.777 118 E HN 0.461 nan 8.360 nan 0.000 0.460 119 K N -0.087 120.248 120.400 -0.109 0.000 2.562 119 K HA 0.413 4.690 4.320 -0.071 0.000 0.267 119 K C -1.858 174.604 176.600 -0.229 0.000 0.938 119 K CA -0.402 55.763 56.287 -0.202 0.000 0.840 119 K CB 1.444 33.786 32.500 -0.263 0.000 1.390 119 K HN 0.018 nan 8.250 nan 0.000 0.428 120 I N 3.874 124.256 120.570 -0.313 0.000 2.441 120 I HA 0.410 4.538 4.170 -0.071 0.000 0.295 120 I C -1.032 174.887 176.117 -0.330 0.000 0.994 120 I CA -0.947 60.257 61.300 -0.161 0.000 1.144 120 I CB 1.232 39.203 38.000 -0.049 0.000 1.314 120 I HN 0.559 nan 8.210 nan 0.000 0.445 121 Y N 6.162 126.543 120.300 0.134 0.000 2.332 121 Y HA 0.519 5.026 4.550 -0.071 0.000 0.326 121 Y C -0.173 175.786 175.900 0.099 0.000 0.978 121 Y CA -0.582 57.591 58.100 0.121 0.000 1.205 121 Y CB 1.273 39.822 38.460 0.149 0.000 1.131 121 Y HN 0.288 nan 8.280 nan 0.000 0.462 122 I N 3.319 124.014 120.570 0.208 0.000 2.392 122 I HA 0.170 4.297 4.170 -0.071 0.000 0.295 122 I C 0.359 176.603 176.117 0.212 0.000 0.985 122 I CA -0.955 60.450 61.300 0.176 0.000 1.221 122 I CB 0.896 38.992 38.000 0.161 0.000 1.366 122 I HN 0.614 nan 8.210 nan 0.000 0.467 123 H N 8.693 127.847 119.070 0.141 0.000 3.125 123 H HA 0.012 4.525 4.556 -0.071 0.000 0.310 123 H C -1.561 173.886 175.328 0.199 0.000 0.980 123 H CA -0.994 55.146 56.048 0.152 0.000 1.422 123 H CB 1.176 31.022 29.762 0.141 0.000 1.432 123 H HN 0.382 nan 8.280 nan 0.000 0.577 124 P HA -0.141 nan 4.420 nan 0.000 0.219 124 P C 0.475 177.963 177.300 0.313 0.000 1.146 124 P CA 1.301 64.519 63.100 0.198 0.000 0.808 124 P CB 0.253 31.990 31.700 0.061 0.000 0.779 125 R N -1.531 119.304 120.500 0.557 0.000 2.507 125 R HA 0.118 4.415 4.340 -0.071 0.000 0.298 125 R C 0.318 176.741 176.300 0.204 0.000 0.999 125 R CA -0.688 55.595 56.100 0.305 0.000 1.082 125 R CB -0.444 29.997 30.300 0.235 0.000 1.246 125 R HN 0.163 nan 8.270 nan 0.000 0.553 126 Y N 2.271 122.684 120.300 0.189 0.000 2.729 126 Y HA -0.041 4.467 4.550 -0.070 0.000 0.331 126 Y C 0.073 176.027 175.900 0.091 0.000 1.208 126 Y CA -0.656 57.523 58.100 0.131 0.000 1.521 126 Y CB 0.112 38.716 38.460 0.241 0.000 1.233 126 Y HN -0.095 nan 8.280 nan 0.000 0.539 127 N N 8.516 127.060 118.700 -0.260 0.000 2.918 127 N HA 0.010 4.708 4.740 -0.071 0.000 0.247 127 N C 0.604 175.757 175.510 -0.594 0.000 1.117 127 N CA -0.370 52.403 53.050 -0.462 0.000 1.005 127 N CB -0.265 38.072 38.487 -0.250 0.000 1.297 127 N HN 0.928 nan 8.380 nan 0.000 0.513 128 W N 2.590 123.418 121.300 -0.787 0.000 2.800 128 W HA 0.102 4.720 4.660 -0.070 0.000 0.249 128 W C 0.744 177.143 176.519 -0.200 0.000 1.294 128 W CA -0.353 56.704 57.345 -0.480 0.000 1.402 128 W CB -0.263 28.922 29.460 -0.458 0.000 1.126 128 W HN 0.288 nan 8.180 nan 0.000 0.652 129 R N 0.756 120.753 120.500 -0.839 0.000 2.115 129 R HA -0.062 4.236 4.340 -0.071 0.000 0.226 129 R C 2.026 178.178 176.300 -0.246 0.000 1.100 129 R CA 1.755 57.467 56.100 -0.648 0.000 0.980 129 R CB 0.018 29.792 30.300 -0.876 0.000 0.875 129 R HN 0.321 nan 8.270 nan 0.000 0.445 130 E N 0.006 120.076 120.200 -0.217 0.000 2.645 130 E HA -0.033 4.275 4.350 -0.071 0.000 0.198 130 E C 0.173 176.744 176.600 -0.049 0.000 1.091 130 E CA 0.193 56.526 56.400 -0.110 0.000 1.096 130 E CB 0.340 29.963 29.700 -0.128 0.000 2.013 130 E HN 0.221 nan 8.360 nan 0.000 0.537 131 N N 0.650 119.315 118.700 -0.058 0.000 2.235 131 N HA 0.089 4.786 4.740 -0.071 0.000 0.231 131 N C -0.136 175.373 175.510 -0.002 0.000 1.177 131 N CA -0.082 52.951 53.050 -0.028 0.000 0.874 131 N CB 0.818 39.286 38.487 -0.032 0.000 1.097 131 N HN 0.265 nan 8.380 nan 0.000 0.518 132 L N 0.213 121.450 121.223 0.023 0.000 3.865 132 L HA -0.203 4.094 4.340 -0.071 0.000 0.408 132 L C -0.467 176.492 176.870 0.149 0.000 1.209 132 L CA 0.239 55.169 54.840 0.150 0.000 0.940 132 L CB -2.343 39.791 42.059 0.125 0.000 1.971 132 L HN 0.344 nan 8.230 nan 0.000 0.899 133 D N 1.301 121.731 120.400 0.051 0.000 2.455 133 D HA 0.236 4.833 4.640 -0.071 0.000 0.241 133 D C 0.897 177.242 176.300 0.075 0.000 1.138 133 D CA 0.398 54.413 54.000 0.025 0.000 0.877 133 D CB 0.370 41.149 40.800 -0.035 0.000 1.187 133 D HN 0.275 nan 8.370 nan 0.000 0.451 134 R N 1.617 122.126 120.500 0.014 0.000 3.336 134 R HA -0.208 4.090 4.340 -0.071 0.000 0.260 134 R C -0.725 175.640 176.300 0.108 0.000 1.032 134 R CA 0.428 56.497 56.100 -0.052 0.000 0.693 134 R CB -1.734 28.376 30.300 -0.316 0.000 1.134 134 R HN 0.429 nan 8.270 nan 0.000 0.433 135 D N 1.434 121.919 120.400 0.141 0.000 2.498 135 D HA 0.321 4.918 4.640 -0.071 0.000 0.229 135 D C -0.132 176.180 176.300 0.020 0.000 1.188 135 D CA 0.266 54.338 54.000 0.119 0.000 1.028 135 D CB 0.099 41.013 40.800 0.190 0.000 1.087 135 D HN 0.398 nan 8.370 nan 0.000 0.510 136 I N 1.029 121.590 120.570 -0.016 0.000 2.841 136 I HA 0.658 4.785 4.170 -0.071 0.000 0.298 136 I C -1.820 174.318 176.117 0.035 0.000 1.304 136 I CA -0.613 60.700 61.300 0.023 0.000 1.019 136 I CB 1.773 39.817 38.000 0.073 0.000 1.282 136 I HN 0.278 nan 8.210 nan 0.000 0.432 137 A N 6.910 129.760 122.820 0.049 0.000 2.594 137 A HA 0.806 5.084 4.320 -0.071 0.000 0.295 137 A C -2.152 175.517 177.584 0.143 0.000 1.071 137 A CA -0.497 51.596 52.037 0.093 0.000 0.685 137 A CB 1.719 20.746 19.000 0.044 0.000 1.285 137 A HN 0.615 nan 8.150 nan 0.000 0.405 138 L N 1.111 122.474 121.223 0.233 0.000 2.342 138 L HA 0.743 5.041 4.340 -0.071 0.000 0.271 138 L C -0.486 176.648 176.870 0.439 0.000 1.008 138 L CA -0.422 54.620 54.840 0.337 0.000 0.818 138 L CB 2.129 44.387 42.059 0.331 0.000 1.296 138 L HN 0.770 nan 8.230 nan 0.000 0.427 139 M N 2.979 122.826 119.600 0.412 0.000 2.204 139 M HA 0.370 4.808 4.480 -0.071 0.000 0.293 139 M C -0.909 175.444 176.300 0.089 0.000 0.994 139 M CA -0.477 54.971 55.300 0.246 0.000 0.925 139 M CB 2.404 35.081 32.600 0.127 0.000 1.577 139 M HN 0.351 nan 8.290 nan 0.000 0.439 140 K N 4.039 124.342 120.400 -0.161 0.000 2.227 140 K HA 0.592 4.870 4.320 -0.071 0.000 0.280 140 K C -1.114 175.273 176.600 -0.354 0.000 1.041 140 K CA -0.457 55.406 56.287 -0.708 0.000 0.905 140 K CB 0.951 32.876 32.500 -0.959 0.000 1.068 140 K HN 0.712 nan 8.250 nan 0.000 0.470 141 L N 4.725 125.747 121.223 -0.336 0.000 2.417 141 L HA 0.150 4.448 4.340 -0.071 0.000 0.268 141 L C 1.518 178.291 176.870 -0.162 0.000 1.158 141 L CA -0.287 54.448 54.840 -0.175 0.000 0.819 141 L CB 0.788 42.778 42.059 -0.116 0.000 1.112 141 L HN 0.728 nan 8.230 nan 0.000 0.458 142 K N 1.261 121.601 120.400 -0.100 0.000 2.057 142 K HA -0.055 4.222 4.320 -0.071 0.000 0.207 142 K C 0.081 176.636 176.600 -0.074 0.000 1.049 142 K CA 1.432 57.671 56.287 -0.080 0.000 0.931 142 K CB 0.101 32.570 32.500 -0.052 0.000 0.714 142 K HN 0.500 nan 8.250 nan 0.000 0.440 143 K N 0.541 120.901 120.400 -0.065 0.000 2.385 143 K HA 0.306 4.583 4.320 -0.071 0.000 0.248 143 K C -2.703 173.860 176.600 -0.062 0.000 0.955 143 K CA -2.216 54.036 56.287 -0.057 0.000 0.816 143 K CB 1.904 34.380 32.500 -0.039 0.000 1.250 143 K HN -0.124 nan 8.250 nan 0.000 0.434 144 P HA -0.003 nan 4.420 nan 0.000 0.271 144 P C -0.569 176.690 177.300 -0.067 0.000 1.218 144 P CA -0.356 62.698 63.100 -0.077 0.000 0.780 144 P CB 0.925 32.565 31.700 -0.100 0.000 0.901 145 V N 2.297 122.183 119.914 -0.046 0.000 2.481 145 V HA 0.531 4.609 4.120 -0.071 0.000 0.286 145 V C 0.012 176.056 176.094 -0.084 0.000 1.042 145 V CA -0.713 61.585 62.300 -0.003 0.000 0.928 145 V CB 0.952 32.834 31.823 0.099 0.000 0.986 145 V HN 0.764 nan 8.190 nan 0.000 0.462 146 A N 6.709 129.504 122.820 -0.041 0.000 2.362 146 A HA 0.622 4.900 4.320 -0.071 0.000 0.276 146 A C -0.345 177.302 177.584 0.106 0.000 1.153 146 A CA -0.319 51.671 52.037 -0.079 0.000 0.813 146 A CB -0.115 18.872 19.000 -0.022 0.000 1.081 146 A HN 0.681 nan 8.150 nan 0.000 0.507 147 F N 1.672 121.649 119.950 0.046 0.000 2.444 147 F HA 0.488 4.971 4.527 -0.074 0.000 0.331 147 F C 1.352 177.195 175.800 0.071 0.000 1.167 147 F CA 0.094 58.134 58.000 0.067 0.000 1.262 147 F CB 0.757 39.798 39.000 0.068 0.000 1.196 147 F HN 0.798 nan 8.300 nan 0.000 0.583 148 S N -0.668 115.198 115.700 0.277 0.000 2.755 148 S HA 0.302 4.730 4.470 -0.071 0.000 0.286 148 S C 0.066 174.643 174.600 -0.039 0.000 1.207 148 S CA -0.705 57.562 58.200 0.112 0.000 0.892 148 S CB 1.070 64.345 63.200 0.125 0.000 1.240 148 S HN 0.310 nan 8.310 nan 0.000 0.525 149 D N 0.093 120.322 120.400 -0.284 0.000 2.219 149 D HA 0.082 4.679 4.640 -0.071 0.000 0.205 149 D C 0.849 176.772 176.300 -0.629 0.000 0.970 149 D CA 1.486 55.153 54.000 -0.555 0.000 0.851 149 D CB -0.281 39.991 40.800 -0.881 0.000 0.943 149 D HN 0.612 nan 8.370 nan 0.000 0.488 150 Y N -0.823 119.469 120.300 -0.014 0.000 2.467 150 Y HA 0.374 4.902 4.550 -0.037 0.000 0.250 150 Y C 0.606 176.501 175.900 -0.007 0.000 1.155 150 Y CA -0.238 57.842 58.100 -0.033 0.000 1.249 150 Y CB 0.820 39.266 38.460 -0.023 0.000 1.146 150 Y HN -0.216 nan 8.280 nan 0.000 0.524 151 I N 0.532 121.183 120.570 0.134 0.000 2.468 151 I HA 0.337 4.465 4.170 -0.071 0.000 0.284 151 I C -1.264 174.916 176.117 0.106 0.000 1.038 151 I CA -0.490 60.902 61.300 0.152 0.000 1.083 151 I CB 1.430 39.569 38.000 0.232 0.000 1.223 151 I HN 0.068 nan 8.210 nan 0.000 0.443 152 H N 7.103 126.098 119.070 -0.125 0.000 3.086 152 H HA 0.413 4.925 4.556 -0.072 0.000 0.353 152 H C -2.890 172.381 175.328 -0.095 0.000 1.134 152 H CA -1.077 54.775 56.048 -0.327 0.000 1.248 152 H CB 3.105 32.761 29.762 -0.177 0.000 1.878 152 H HN 0.206 nan 8.280 nan 0.000 0.527 153 P HA 0.084 nan 4.420 nan 0.000 0.274 153 P C -0.583 176.774 177.300 0.094 0.000 1.231 153 P CA -0.253 62.786 63.100 -0.102 0.000 0.790 153 P CB 1.770 33.322 31.700 -0.248 0.000 0.951 154 V N 2.585 122.461 119.914 -0.063 0.000 2.973 154 V HA 0.288 4.366 4.120 -0.071 0.000 0.314 154 V C -0.097 175.813 176.094 -0.307 0.000 1.066 154 V CA -0.444 61.532 62.300 -0.541 0.000 1.021 154 V CB 1.342 32.551 31.823 -1.023 0.000 1.076 154 V HN 0.697 nan 8.190 nan 0.000 0.462 155 C N 4.786 123.894 119.300 -0.321 0.000 2.382 155 C HA 0.551 4.969 4.460 -0.071 0.000 0.363 155 C C 0.085 174.974 174.990 -0.169 0.000 1.213 155 C CA -0.829 58.080 59.018 -0.181 0.000 2.363 155 C CB 0.315 27.972 27.740 -0.138 0.000 2.397 155 C HN 0.736 nan 8.230 nan 0.000 0.573 156 L N 3.627 124.783 121.223 -0.111 0.000 2.325 156 L HA 0.473 4.771 4.340 -0.071 0.000 0.278 156 L C -1.686 175.138 176.870 -0.076 0.000 1.023 156 L CA -1.153 53.631 54.840 -0.093 0.000 0.811 156 L CB 1.095 43.109 42.059 -0.076 0.000 1.249 156 L HN 0.571 nan 8.230 nan 0.000 0.431 157 P HA 0.220 nan 4.420 nan 0.000 0.277 157 P C -1.572 175.704 177.300 -0.040 0.000 1.240 157 P CA -0.473 62.597 63.100 -0.050 0.000 0.798 157 P CB 1.092 32.765 31.700 -0.043 0.000 0.979 158 D N -0.608 119.773 120.400 -0.032 0.000 2.440 158 D HA 0.252 4.849 4.640 -0.071 0.000 0.258 158 D C 1.336 177.623 176.300 -0.021 0.000 1.092 158 D CA -0.902 53.082 54.000 -0.027 0.000 1.016 158 D CB 0.940 41.725 40.800 -0.024 0.000 1.141 158 D HN 0.258 nan 8.370 nan 0.000 0.552 159 R N -0.378 120.111 120.500 -0.019 0.000 2.115 159 R HA -0.295 4.002 4.340 -0.071 0.000 0.239 159 R C 1.771 178.063 176.300 -0.013 0.000 1.133 159 R CA 2.227 58.317 56.100 -0.016 0.000 0.935 159 R CB -0.297 29.994 30.300 -0.014 0.000 0.853 159 R HN 0.652 nan 8.270 nan 0.000 0.433 160 E N -0.545 119.649 120.200 -0.010 0.000 2.118 160 E HA -0.157 4.150 4.350 -0.071 0.000 0.195 160 E C 1.670 178.269 176.600 -0.002 0.000 0.992 160 E CA 2.305 58.701 56.400 -0.006 0.000 0.804 160 E CB -0.177 29.520 29.700 -0.004 0.000 0.741 160 E HN 0.409 nan 8.360 nan 0.000 0.458 161 T N 0.129 114.679 114.554 -0.006 0.000 2.674 161 T HA -0.138 4.170 4.350 -0.071 0.000 0.265 161 T C 1.861 176.561 174.700 0.001 0.000 1.039 161 T CA 1.587 63.685 62.100 -0.003 0.000 1.150 161 T CB -0.622 68.237 68.868 -0.016 0.000 0.864 161 T HN 0.366 nan 8.240 nan 0.000 0.427 162 A N 1.685 124.500 122.820 -0.009 0.000 1.883 162 A HA 0.090 4.368 4.320 -0.071 0.000 0.217 162 A C 2.691 180.269 177.584 -0.010 0.000 1.186 162 A CA 2.052 54.083 52.037 -0.010 0.000 0.624 162 A CB -1.302 17.688 19.000 -0.017 0.000 0.822 162 A HN 0.514 nan 8.150 nan 0.000 0.444 163 A N 0.249 123.062 122.820 -0.012 0.000 1.883 163 A HA -0.160 4.117 4.320 -0.071 0.000 0.217 163 A C 2.549 180.124 177.584 -0.015 0.000 1.186 163 A CA 2.797 54.824 52.037 -0.018 0.000 0.624 163 A CB -1.044 17.947 19.000 -0.015 0.000 0.822 163 A HN 1.070 nan 8.150 nan 0.000 0.444 164 S N -0.622 115.085 115.700 0.012 0.000 2.414 164 S HA 0.068 4.496 4.470 -0.071 0.000 0.227 164 S C 1.741 176.410 174.600 0.115 0.000 1.022 164 S CA 1.265 59.494 58.200 0.049 0.000 0.958 164 S CB -0.435 62.800 63.200 0.058 0.000 0.797 164 S HN 0.435 nan 8.310 nan 0.000 0.493 165 L N 0.128 121.413 121.223 0.104 0.000 2.357 165 L HA 0.372 4.669 4.340 -0.071 0.000 0.211 165 L C 0.942 177.893 176.870 0.135 0.000 1.075 165 L CA 0.244 55.207 54.840 0.204 0.000 0.830 165 L CB -0.235 41.898 42.059 0.124 0.000 0.996 165 L HN 0.224 nan 8.230 nan 0.000 0.467 166 L N 2.083 123.314 121.223 0.014 0.000 2.416 166 L HA 0.096 4.393 4.340 -0.071 0.000 0.243 166 L C -0.286 176.505 176.870 -0.130 0.000 1.373 166 L CA 0.297 55.117 54.840 -0.033 0.000 1.227 166 L CB -0.403 41.639 42.059 -0.028 0.000 1.428 166 L HN 0.326 nan 8.230 nan 0.000 0.425 167 Q N 0.886 120.521 119.800 -0.276 0.000 2.375 167 Q HA 0.585 4.883 4.340 -0.071 0.000 0.271 167 Q C -0.179 175.619 176.000 -0.337 0.000 1.074 167 Q CA -0.843 54.697 55.803 -0.437 0.000 0.808 167 Q CB 2.683 30.899 28.738 -0.870 0.000 1.327 167 Q HN 0.491 nan 8.270 nan 0.000 0.441 168 A N 0.773 123.472 122.820 -0.202 0.000 2.561 168 A HA 0.407 4.684 4.320 -0.071 0.000 0.234 168 A C 1.195 178.747 177.584 -0.052 0.000 1.055 168 A CA 1.241 53.224 52.037 -0.091 0.000 0.756 168 A CB -0.567 18.395 19.000 -0.063 0.000 0.986 168 A HN 1.052 nan 8.150 nan 0.000 0.505 169 G N 0.452 109.281 108.800 0.049 0.000 2.358 169 G HA2 -0.221 3.697 3.960 -0.071 0.000 0.224 169 G HA3 -0.221 3.697 3.960 -0.071 0.000 0.224 169 G C 0.144 175.213 174.900 0.281 0.000 1.073 169 G CA 0.291 45.476 45.100 0.141 0.000 0.635 169 G HN 0.810 nan 8.290 nan 0.000 0.509 170 Y N 2.215 122.513 120.300 -0.003 0.000 2.411 170 Y HA 0.551 5.058 4.550 -0.071 0.000 0.333 170 Y C 1.154 177.053 175.900 -0.002 0.000 1.186 170 Y CA -0.605 57.493 58.100 -0.003 0.000 1.381 170 Y CB 0.592 39.048 38.460 -0.005 0.000 1.273 170 Y HN 0.158 nan 8.280 nan 0.000 0.546 171 K N 1.737 122.204 120.400 0.110 0.000 2.159 171 K HA 0.657 4.935 4.320 -0.071 0.000 0.266 171 K C 0.295 176.923 176.600 0.047 0.000 0.975 171 K CA -0.592 55.731 56.287 0.061 0.000 0.865 171 K CB 1.664 34.180 32.500 0.026 0.000 1.087 171 K HN 0.857 nan 8.250 nan 0.000 0.446 172 G N 1.198 110.024 108.800 0.043 0.000 2.932 172 G HA2 0.545 4.463 3.960 -0.071 0.000 0.283 172 G HA3 0.545 4.463 3.960 -0.071 0.000 0.283 172 G C -1.309 173.610 174.900 0.031 0.000 1.336 172 G CA -0.616 44.505 45.100 0.035 0.000 1.056 172 G HN 0.518 nan 8.290 nan 0.000 0.522 173 R N -0.778 119.744 120.500 0.036 0.000 2.628 173 R HA 0.619 4.917 4.340 -0.071 0.000 0.288 173 R C -1.681 174.643 176.300 0.041 0.000 0.980 173 R CA -0.436 55.687 56.100 0.039 0.000 0.891 173 R CB 2.184 32.517 30.300 0.054 0.000 1.188 173 R HN 0.345 nan 8.270 nan 0.000 0.450 174 V N 2.803 122.731 119.914 0.024 0.000 2.680 174 V HA 0.576 4.654 4.120 -0.071 0.000 0.309 174 V C -0.271 175.815 176.094 -0.012 0.000 1.052 174 V CA -0.646 61.664 62.300 0.016 0.000 0.908 174 V CB 1.985 33.815 31.823 0.012 0.000 1.001 174 V HN 1.008 nan 8.190 nan 0.000 0.431 175 T N 0.135 114.669 114.554 -0.034 0.000 2.903 175 T HA 0.962 5.269 4.350 -0.071 0.000 0.299 175 T C -0.243 174.348 174.700 -0.183 0.000 1.093 175 T CA -0.333 61.695 62.100 -0.121 0.000 1.002 175 T CB 2.142 70.925 68.868 -0.141 0.000 1.127 175 T HN 1.531 nan 8.240 nan 0.000 0.488 176 G N -0.285 108.323 108.800 -0.320 0.000 2.325 176 G HA2 0.394 4.312 3.960 -0.071 0.000 0.297 176 G HA3 0.394 4.312 3.960 -0.071 0.000 0.297 176 G C -1.273 173.428 174.900 -0.331 0.000 1.448 176 G CA -0.863 44.044 45.100 -0.321 0.000 0.838 176 G HN 0.679 nan 8.290 nan 0.000 0.579 177 W N 1.248 122.557 121.300 0.015 0.000 3.067 177 W HA 0.399 5.020 4.660 -0.065 0.000 0.417 177 W C 1.017 177.548 176.519 0.020 0.000 1.029 177 W CA -0.144 57.204 57.345 0.005 0.000 1.992 177 W CB 0.807 30.270 29.460 0.004 0.000 1.122 177 W HN 0.806 nan 8.180 nan 0.000 0.681 178 G N 1.306 110.214 108.800 0.180 0.000 2.588 178 G HA2 0.032 3.950 3.960 -0.071 0.000 0.278 178 G HA3 0.032 3.950 3.960 -0.071 0.000 0.278 178 G C 0.207 175.168 174.900 0.101 0.000 1.307 178 G CA -0.559 44.623 45.100 0.137 0.000 1.016 178 G HN -0.102 nan 8.290 nan 0.000 0.503 179 N N -0.509 118.242 118.700 0.086 0.000 2.293 179 N HA -0.036 4.661 4.740 -0.071 0.000 0.253 179 N C 1.272 176.814 175.510 0.052 0.000 1.248 179 N CA 0.055 53.146 53.050 0.067 0.000 0.845 179 N CB 0.930 39.455 38.487 0.062 0.000 1.073 179 N HN 0.330 nan 8.380 nan 0.000 0.464 180 L N 0.714 121.964 121.223 0.045 0.000 2.509 180 L HA 0.104 4.401 4.340 -0.071 0.000 0.222 180 L C 0.538 177.426 176.870 0.029 0.000 1.123 180 L CA 0.876 55.736 54.840 0.034 0.000 0.856 180 L CB -0.001 42.077 42.059 0.031 0.000 0.985 180 L HN 0.388 nan 8.230 nan 0.000 0.456 181 K N -0.981 119.439 120.400 0.033 0.000 2.536 181 K HA 0.140 4.418 4.320 -0.071 0.000 0.269 181 K C 0.244 176.864 176.600 0.034 0.000 0.965 181 K CA -0.533 55.772 56.287 0.030 0.000 0.860 181 K CB 2.507 35.023 32.500 0.027 0.000 1.423 181 K HN -0.238 nan 8.250 nan 0.000 0.438 182 E N 0.632 120.851 120.200 0.031 0.000 2.051 182 E HA -0.089 4.218 4.350 -0.071 0.000 0.192 182 E C -0.129 176.494 176.600 0.037 0.000 0.991 182 E CA 1.490 57.910 56.400 0.034 0.000 0.799 182 E CB 0.364 30.082 29.700 0.030 0.000 0.748 182 E HN 0.573 nan 8.360 nan 0.000 0.449 183 T N 0.000 114.573 114.554 0.032 0.000 3.816 183 T HA 0.000 4.308 4.350 -0.071 0.000 0.228 183 T CA 0.000 62.119 62.100 0.031 0.000 1.349 183 T CB 0.000 68.884 68.868 0.027 0.000 0.612 183 T HN 0.000 nan 8.240 nan 0.000 0.658