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 2zii_1_A DATA FIRST_RESID 63 DATA SEQUENCE NIPTLTLMEE VLLMGLRDRE GYLSFWNDSI SYALRGCIII ELALRGKIRI DATA SEQUENCE LDDSARKRFD LSERLIEVID SSKTGEVLLD ETLQLMKNDE PLSISNWIDL DATA SEQUENCE LSGETWNLLK INYQLKQVRE RLAKGLVDKG VLRTEMKNFF LFDMATHPIA DATA SEQUENCE DASCKEAIKR RVLSVLVSRN MELSYNEYFP ETTSFKIIRT LALICGSYGA DATA SEQUENCE NVLENVLTTL EYEKRDKAIS RAEEIMAQFS QYPFDLEKET ELGVSVNLNK DATA SEQUENCE EVKEEIENNP GHDLQLEVIA GVFEVFSRMD M 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 63 N HA 0.000 nan 4.740 nan 0.000 0.220 63 N C 0.000 175.482 175.510 -0.047 0.000 1.280 63 N CA 0.000 53.015 53.050 -0.059 0.000 0.885 63 N CB 0.000 38.432 38.487 -0.091 0.000 1.341 64 I N 2.767 123.327 120.570 -0.016 0.000 2.315 64 I HA 0.486 4.655 4.170 -0.002 0.000 0.291 64 I C -1.516 174.619 176.117 0.030 0.000 1.006 64 I CA -1.573 59.737 61.300 0.016 0.000 1.265 64 I CB 1.581 39.596 38.000 0.025 0.000 1.387 64 I HN 0.475 nan 8.210 nan 0.000 0.475 65 P HA 0.231 nan 4.420 nan 0.000 0.277 65 P C 0.413 177.808 177.300 0.158 0.000 1.276 65 P CA -0.335 62.840 63.100 0.124 0.000 0.788 65 P CB 0.699 32.563 31.700 0.273 0.000 1.114 66 T N -0.715 113.967 114.554 0.213 0.000 2.770 66 T HA 0.040 4.389 4.350 -0.002 0.000 0.263 66 T C 0.998 175.808 174.700 0.182 0.000 1.039 66 T CA 0.885 63.100 62.100 0.191 0.000 1.142 66 T CB -0.528 68.479 68.868 0.231 0.000 0.868 66 T HN 0.219 nan 8.240 nan 0.000 0.435 67 L N 2.393 123.736 121.223 0.200 0.000 2.375 67 L HA 0.342 4.681 4.340 -0.002 0.000 0.271 67 L C 0.870 177.798 176.870 0.098 0.000 1.107 67 L CA -0.872 54.039 54.840 0.118 0.000 0.806 67 L CB 0.210 42.306 42.059 0.060 0.000 1.146 67 L HN 0.128 nan 8.230 nan 0.000 0.447 68 T N -1.105 113.488 114.554 0.064 0.000 2.860 68 T HA 0.217 4.565 4.350 -0.002 0.000 0.299 68 T C 1.269 175.998 174.700 0.049 0.000 1.045 68 T CA -0.653 61.481 62.100 0.057 0.000 1.071 68 T CB 0.751 69.641 68.868 0.037 0.000 0.985 68 T HN 0.473 nan 8.240 nan 0.000 0.537 69 L N 1.091 122.348 121.223 0.056 0.000 2.187 69 L HA -0.140 4.199 4.340 -0.002 0.000 0.213 69 L C 2.838 179.720 176.870 0.020 0.000 1.100 69 L CA 1.123 55.988 54.840 0.042 0.000 0.765 69 L CB -0.537 41.564 42.059 0.069 0.000 0.904 69 L HN 0.759 nan 8.230 nan 0.000 0.437 70 M N -1.573 118.043 119.600 0.028 0.000 2.132 70 M HA -0.185 4.294 4.480 -0.002 0.000 0.263 70 M C 1.787 178.094 176.300 0.012 0.000 1.065 70 M CA 1.739 57.052 55.300 0.022 0.000 1.122 70 M CB -1.135 31.483 32.600 0.031 0.000 1.365 70 M HN 0.184 nan 8.290 nan 0.000 0.411 71 E N 1.348 121.552 120.200 0.008 0.000 2.023 71 E HA -0.193 4.156 4.350 -0.002 0.000 0.196 71 E C 2.065 178.650 176.600 -0.026 0.000 1.003 71 E CA 1.955 58.351 56.400 -0.006 0.000 0.809 71 E CB -0.136 29.563 29.700 -0.002 0.000 0.755 71 E HN 0.611 nan 8.360 nan 0.000 0.449 72 E N 0.251 120.429 120.200 -0.036 0.000 2.085 72 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 72 E C 2.265 178.825 176.600 -0.066 0.000 0.994 72 E CA 1.175 57.533 56.400 -0.068 0.000 0.801 72 E CB -0.117 29.532 29.700 -0.084 0.000 0.743 72 E HN 0.097 nan 8.360 nan 0.000 0.453 73 V N 1.494 121.376 119.914 -0.053 0.000 2.255 73 V HA -0.262 3.856 4.120 -0.002 0.000 0.247 73 V C 2.382 178.455 176.094 -0.036 0.000 1.051 73 V CA 1.604 63.866 62.300 -0.063 0.000 1.018 73 V CB -0.425 31.353 31.823 -0.075 0.000 0.641 73 V HN 0.206 nan 8.190 nan 0.000 0.445 74 L N -0.679 120.543 121.223 -0.000 0.000 2.051 74 L HA -0.227 4.112 4.340 -0.002 0.000 0.214 74 L C 2.192 179.067 176.870 0.008 0.000 1.076 74 L CA 1.921 56.781 54.840 0.032 0.000 0.758 74 L CB -0.536 41.545 42.059 0.037 0.000 0.890 74 L HN 0.231 nan 8.230 nan 0.000 0.433 75 L N -1.866 119.343 121.223 -0.023 0.000 2.046 75 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 75 L C 2.500 179.347 176.870 -0.039 0.000 1.077 75 L CA 1.094 55.912 54.840 -0.038 0.000 0.747 75 L CB -0.341 41.676 42.059 -0.070 0.000 0.896 75 L HN 0.335 nan 8.230 nan 0.000 0.432 76 M N -0.845 118.725 119.600 -0.050 0.000 2.195 76 M HA -0.148 4.331 4.480 -0.002 0.000 0.260 76 M C 1.969 178.250 176.300 -0.031 0.000 1.066 76 M CA 1.750 57.019 55.300 -0.052 0.000 1.089 76 M CB -1.322 31.236 32.600 -0.070 0.000 1.377 76 M HN 0.307 nan 8.290 nan 0.000 0.411 77 G N -0.507 108.284 108.800 -0.015 0.000 3.042 77 G HA2 0.234 4.193 3.960 -0.002 0.000 0.212 77 G HA3 0.234 4.193 3.960 -0.002 0.000 0.212 77 G C 0.209 175.131 174.900 0.036 0.000 1.166 77 G CA -0.251 44.855 45.100 0.010 0.000 0.767 77 G HN 0.285 nan 8.290 nan 0.000 0.546 78 L N 2.228 123.463 121.223 0.020 0.000 2.260 78 L HA 0.483 4.822 4.340 -0.002 0.000 0.289 78 L C 0.707 177.582 176.870 0.008 0.000 1.057 78 L CA -1.000 53.853 54.840 0.022 0.000 0.811 78 L CB 0.509 42.577 42.059 0.014 0.000 1.184 78 L HN 0.164 nan 8.230 nan 0.000 0.429 79 R N 2.769 123.273 120.500 0.006 0.000 2.784 79 R HA 0.081 4.420 4.340 -0.002 0.000 0.266 79 R C 0.194 176.488 176.300 -0.009 0.000 1.044 79 R CA -0.572 55.523 56.100 -0.009 0.000 1.151 79 R CB 0.262 30.545 30.300 -0.027 0.000 1.037 79 R HN 0.548 nan 8.270 nan 0.000 0.478 80 D N 0.271 120.665 120.400 -0.010 0.000 2.144 80 D HA -0.060 4.578 4.640 -0.002 0.000 0.200 80 D C 0.712 177.012 176.300 -0.000 0.000 0.978 80 D CA 1.570 55.568 54.000 -0.004 0.000 0.833 80 D CB 0.155 40.952 40.800 -0.005 0.000 0.961 80 D HN 0.569 nan 8.370 nan 0.000 0.470 81 R N 0.460 120.953 120.500 -0.012 0.000 2.621 81 R HA 0.440 4.778 4.340 -0.002 0.000 0.292 81 R C 0.065 176.338 176.300 -0.045 0.000 0.969 81 R CA -0.515 55.579 56.100 -0.009 0.000 0.887 81 R CB -0.113 30.183 30.300 -0.007 0.000 1.180 81 R HN 0.111 nan 8.270 nan 0.000 0.450 82 E N 0.701 120.886 120.200 -0.025 0.000 2.271 82 E HA -0.191 4.158 4.350 -0.002 0.000 0.223 82 E C 1.247 177.656 176.600 -0.318 0.000 1.223 82 E CA 0.525 56.827 56.400 -0.164 0.000 0.704 82 E CB -1.401 28.132 29.700 -0.278 0.000 1.194 82 E HN 1.065 nan 8.360 nan 0.000 0.375 83 G N 0.641 109.397 108.800 -0.072 0.000 2.475 83 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.220 83 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.220 83 G C 1.062 175.931 174.900 -0.051 0.000 1.125 83 G CA 1.270 46.352 45.100 -0.029 0.000 0.755 83 G HN 0.669 nan 8.290 nan 0.000 0.565 84 Y N -0.210 120.121 120.300 0.051 0.000 2.569 84 Y HA 0.219 4.768 4.550 -0.002 0.000 0.293 84 Y C 1.742 177.678 175.900 0.060 0.000 1.144 84 Y CA 0.309 58.439 58.100 0.050 0.000 1.321 84 Y CB -0.289 38.196 38.460 0.043 0.000 0.982 84 Y HN 0.117 nan 8.280 nan 0.000 0.558 85 L N 0.353 121.239 121.223 -0.561 0.000 2.741 85 L HA 0.235 4.574 4.340 -0.002 0.000 0.237 85 L C 0.536 177.362 176.870 -0.073 0.000 1.178 85 L CA -0.348 54.324 54.840 -0.280 0.000 0.973 85 L CB -0.219 41.596 42.059 -0.408 0.000 1.255 85 L HN 0.051 nan 8.230 nan 0.000 0.498 86 S N 0.214 115.910 115.700 -0.007 0.000 2.600 86 S HA 0.136 4.605 4.470 -0.002 0.000 0.265 86 S C -0.197 174.541 174.600 0.229 0.000 1.325 86 S CA -0.402 57.852 58.200 0.090 0.000 1.002 86 S CB 0.704 63.959 63.200 0.092 0.000 0.921 86 S HN 0.088 nan 8.310 nan 0.000 0.554 87 F N 3.425 123.410 119.950 0.058 0.000 2.506 87 F HA 0.269 4.795 4.527 -0.002 0.000 0.371 87 F C -0.124 175.778 175.800 0.171 0.000 1.078 87 F CA -1.655 56.393 58.000 0.079 0.000 1.195 87 F CB -0.120 38.890 39.000 0.017 0.000 1.099 87 F HN 0.526 nan 8.300 nan 0.000 0.548 88 W N 8.935 130.326 121.300 0.153 0.000 2.639 88 W HA 0.493 5.152 4.660 -0.002 0.000 0.347 88 W C -1.537 174.856 176.519 -0.210 0.000 1.067 88 W CA -0.665 56.621 57.345 -0.098 0.000 1.218 88 W CB 1.964 31.430 29.460 0.009 0.000 1.393 88 W HN 0.744 nan 8.180 nan 0.000 0.557 89 N N 0.674 118.660 118.700 -1.190 0.000 3.501 89 N HA 0.045 4.784 4.740 -0.002 0.000 0.235 89 N C -0.415 174.576 175.510 -0.865 0.000 1.442 89 N CA -0.495 52.057 53.050 -0.829 0.000 0.872 89 N CB 0.509 38.542 38.487 -0.757 0.000 1.414 89 N HN 0.154 nan 8.380 nan 0.000 0.485 90 D N -0.193 119.926 120.400 -0.469 0.000 2.178 90 D HA -0.079 4.560 4.640 -0.002 0.000 0.201 90 D C 1.053 177.173 176.300 -0.300 0.000 0.980 90 D CA 1.556 55.365 54.000 -0.318 0.000 0.842 90 D CB -0.156 40.533 40.800 -0.185 0.000 0.948 90 D HN 0.510 nan 8.370 nan 0.000 0.472 91 S N 0.723 116.213 115.700 -0.350 0.000 2.338 91 S HA -0.104 4.365 4.470 -0.002 0.000 0.218 91 S C 2.150 176.576 174.600 -0.290 0.000 1.032 91 S CA 0.453 58.489 58.200 -0.274 0.000 0.999 91 S CB -0.245 62.784 63.200 -0.285 0.000 0.905 91 S HN 0.352 nan 8.310 nan 0.000 0.439 92 I N 1.083 121.378 120.570 -0.459 0.000 2.264 92 I HA -0.200 3.968 4.170 -0.002 0.000 0.248 92 I C 2.360 178.260 176.117 -0.361 0.000 1.111 92 I CA 1.519 62.571 61.300 -0.413 0.000 1.382 92 I CB -0.289 37.449 38.000 -0.436 0.000 1.060 92 I HN 0.262 nan 8.210 nan 0.000 0.418 93 S N -0.204 115.165 115.700 -0.553 0.000 2.356 93 S HA -0.289 4.180 4.470 -0.002 0.000 0.223 93 S C 2.067 176.667 174.600 -0.000 0.000 1.032 93 S CA 1.727 59.760 58.200 -0.278 0.000 1.005 93 S CB -0.633 62.395 63.200 -0.287 0.000 0.867 93 S HN 0.706 nan 8.310 nan 0.000 0.449 94 Y N 1.761 121.987 120.300 -0.123 0.000 2.263 94 Y HA 0.118 4.666 4.550 -0.002 0.000 0.292 94 Y C 2.393 178.304 175.900 0.017 0.000 1.130 94 Y CA 1.032 59.114 58.100 -0.029 0.000 1.179 94 Y CB -0.767 37.669 38.460 -0.041 0.000 0.998 94 Y HN 0.311 nan 8.280 nan 0.000 0.532 95 A N 0.209 123.088 122.820 0.097 0.000 1.978 95 A HA -0.177 4.141 4.320 -0.002 0.000 0.220 95 A C 2.220 179.818 177.584 0.023 0.000 1.170 95 A CA 1.761 53.814 52.037 0.026 0.000 0.636 95 A CB -1.129 17.776 19.000 -0.158 0.000 0.810 95 A HN 0.557 nan 8.150 nan 0.000 0.448 96 L N -1.524 119.702 121.223 0.004 0.000 2.131 96 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 96 L C 2.832 179.719 176.870 0.028 0.000 1.092 96 L CA 1.302 56.161 54.840 0.032 0.000 0.759 96 L CB -0.399 41.704 42.059 0.073 0.000 0.903 96 L HN 0.254 nan 8.230 nan 0.000 0.435 97 R N 0.317 120.805 120.500 -0.021 0.000 2.062 97 R HA -0.060 4.279 4.340 -0.002 0.000 0.231 97 R C 2.372 178.655 176.300 -0.028 0.000 1.136 97 R CA 1.368 57.435 56.100 -0.056 0.000 0.948 97 R CB -1.401 28.798 30.300 -0.169 0.000 0.845 97 R HN 0.326 nan 8.270 nan 0.000 0.430 98 G N -0.176 108.623 108.800 -0.000 0.000 2.503 98 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.221 98 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.221 98 G C 1.547 176.516 174.900 0.115 0.000 1.131 98 G CA 1.281 46.421 45.100 0.067 0.000 0.756 98 G HN 0.385 nan 8.290 nan 0.000 0.572 99 C N 0.285 119.697 119.300 0.185 0.000 2.413 99 C HA -0.025 4.434 4.460 -0.002 0.000 0.276 99 C C 2.858 177.887 174.990 0.064 0.000 1.236 99 C CA 0.664 59.770 59.018 0.146 0.000 1.735 99 C CB -1.012 26.790 27.740 0.104 0.000 2.031 99 C HN 0.515 nan 8.230 nan 0.000 0.474 100 I N 0.477 121.063 120.570 0.028 0.000 2.118 100 I HA -0.261 3.908 4.170 -0.002 0.000 0.241 100 I C 2.257 178.352 176.117 -0.036 0.000 1.070 100 I CA 1.834 63.127 61.300 -0.011 0.000 1.327 100 I CB -0.498 37.484 38.000 -0.028 0.000 1.034 100 I HN 0.233 nan 8.210 nan 0.000 0.405 101 I N 0.646 121.189 120.570 -0.045 0.000 2.127 101 I HA -0.318 3.851 4.170 -0.002 0.000 0.241 101 I C 2.420 178.510 176.117 -0.045 0.000 1.075 101 I CA 1.743 63.001 61.300 -0.070 0.000 1.334 101 I CB -0.365 37.597 38.000 -0.063 0.000 1.040 101 I HN 0.134 nan 8.210 nan 0.000 0.405 102 I N -0.145 120.421 120.570 -0.007 0.000 2.118 102 I HA -0.346 3.823 4.170 -0.002 0.000 0.241 102 I C 2.571 178.694 176.117 0.010 0.000 1.070 102 I CA 1.629 62.942 61.300 0.021 0.000 1.327 102 I CB -0.513 37.546 38.000 0.099 0.000 1.034 102 I HN 0.265 nan 8.210 nan 0.000 0.405 103 E N 1.407 121.621 120.200 0.024 0.000 2.065 103 E HA -0.246 4.103 4.350 -0.002 0.000 0.201 103 E C 2.151 178.745 176.600 -0.010 0.000 1.016 103 E CA 1.707 58.120 56.400 0.021 0.000 0.818 103 E CB -0.462 29.252 29.700 0.023 0.000 0.749 103 E HN 0.389 nan 8.360 nan 0.000 0.453 104 L N -0.478 120.722 121.223 -0.039 0.000 2.079 104 L HA -0.217 4.121 4.340 -0.002 0.000 0.210 104 L C 2.412 179.247 176.870 -0.059 0.000 1.081 104 L CA 1.229 56.032 54.840 -0.062 0.000 0.752 104 L CB -0.471 41.524 42.059 -0.105 0.000 0.896 104 L HN 0.234 nan 8.230 nan 0.000 0.433 105 A N -0.420 122.362 122.820 -0.063 0.000 1.929 105 A HA -0.093 4.225 4.320 -0.002 0.000 0.216 105 A C 2.182 179.722 177.584 -0.073 0.000 1.176 105 A CA 0.956 52.950 52.037 -0.071 0.000 0.628 105 A CB -0.505 18.442 19.000 -0.089 0.000 0.816 105 A HN 0.355 nan 8.150 nan 0.000 0.444 106 L N -1.287 119.900 121.223 -0.060 0.000 2.362 106 L HA -0.061 4.277 4.340 -0.002 0.000 0.219 106 L C 2.032 178.899 176.870 -0.005 0.000 1.134 106 L CA 0.870 55.683 54.840 -0.046 0.000 0.807 106 L CB -0.192 41.873 42.059 0.010 0.000 0.927 106 L HN 0.326 nan 8.230 nan 0.000 0.447 107 R N -0.693 119.800 120.500 -0.011 0.000 2.466 107 R HA 0.178 4.517 4.340 -0.002 0.000 0.279 107 R C 1.251 177.549 176.300 -0.005 0.000 0.976 107 R CA 0.497 56.596 56.100 -0.002 0.000 1.081 107 R CB 0.483 30.782 30.300 -0.003 0.000 1.215 107 R HN 0.292 nan 8.270 nan 0.000 0.546 108 G N 1.380 110.176 108.800 -0.006 0.000 2.196 108 G HA2 -0.347 3.611 3.960 -0.002 0.000 0.268 108 G HA3 -0.347 3.611 3.960 -0.002 0.000 0.268 108 G C 1.036 175.936 174.900 0.000 0.000 0.975 108 G CA 0.714 45.824 45.100 0.017 0.000 0.648 108 G HN 0.211 nan 8.290 nan 0.000 0.538 109 K N -0.133 120.253 120.400 -0.023 0.000 2.062 109 K HA 0.176 4.495 4.320 -0.002 0.000 0.205 109 K C 1.730 178.298 176.600 -0.054 0.000 1.051 109 K CA 1.616 57.879 56.287 -0.040 0.000 0.941 109 K CB -0.156 32.310 32.500 -0.057 0.000 0.719 109 K HN 0.826 nan 8.250 nan 0.000 0.440 110 I N -1.703 118.829 120.570 -0.063 0.000 3.133 110 I HA 0.541 4.709 4.170 -0.002 0.000 0.311 110 I C -0.187 175.903 176.117 -0.046 0.000 1.072 110 I CA -1.293 59.965 61.300 -0.069 0.000 1.015 110 I CB 1.993 39.925 38.000 -0.113 0.000 1.233 110 I HN -0.171 nan 8.210 nan 0.000 0.473 111 R N 1.986 122.461 120.500 -0.041 0.000 2.690 111 R HA 0.369 4.708 4.340 -0.002 0.000 0.269 111 R C -1.889 174.391 176.300 -0.034 0.000 1.037 111 R CA -0.692 55.385 56.100 -0.038 0.000 0.877 111 R CB 1.539 31.829 30.300 -0.016 0.000 1.255 111 R HN 0.666 nan 8.270 nan 0.000 0.467 112 I N 3.087 123.627 120.570 -0.050 0.000 2.752 112 I HA -0.070 4.099 4.170 -0.002 0.000 0.289 112 I C 0.646 176.756 176.117 -0.012 0.000 1.197 112 I CA -0.127 61.151 61.300 -0.037 0.000 1.432 112 I CB -0.025 37.934 38.000 -0.068 0.000 1.359 112 I HN 0.492 nan 8.210 nan 0.000 0.571 113 L N 8.043 129.270 121.223 0.005 0.000 2.500 113 L HA 0.017 4.355 4.340 -0.002 0.000 0.272 113 L C 0.561 177.436 176.870 0.009 0.000 1.149 113 L CA 0.200 55.047 54.840 0.012 0.000 0.897 113 L CB -0.292 41.780 42.059 0.021 0.000 1.178 113 L HN 0.444 nan 8.230 nan 0.000 0.473 114 D N 3.374 123.779 120.400 0.008 0.000 2.767 114 D HA 0.032 4.670 4.640 -0.002 0.000 0.231 114 D C -0.866 175.443 176.300 0.015 0.000 1.105 114 D CA 0.024 54.030 54.000 0.009 0.000 1.024 114 D CB -0.440 40.364 40.800 0.006 0.000 1.123 114 D HN 0.576 nan 8.370 nan 0.000 0.470 115 D N -0.400 120.012 120.400 0.020 0.000 2.471 115 D HA 0.075 4.714 4.640 -0.002 0.000 0.245 115 D C 1.123 177.447 176.300 0.040 0.000 1.116 115 D CA -0.583 53.433 54.000 0.027 0.000 0.853 115 D CB 1.373 42.187 40.800 0.024 0.000 1.123 115 D HN 0.021 nan 8.370 nan 0.000 0.540 116 S N 2.760 118.483 115.700 0.039 0.000 2.465 116 S HA -0.187 4.282 4.470 -0.002 0.000 0.241 116 S C 2.005 176.647 174.600 0.070 0.000 1.000 116 S CA 0.775 59.003 58.200 0.047 0.000 0.964 116 S CB -0.336 62.883 63.200 0.033 0.000 0.763 116 S HN 0.493 nan 8.310 nan 0.000 0.512 117 A N 3.238 126.107 122.820 0.081 0.000 2.076 117 A HA -0.164 4.155 4.320 -0.002 0.000 0.220 117 A C 2.343 180.061 177.584 0.223 0.000 1.160 117 A CA 1.431 53.545 52.037 0.129 0.000 0.653 117 A CB -0.845 18.224 19.000 0.115 0.000 0.801 117 A HN 0.840 nan 8.150 nan 0.000 0.455 118 R N -0.000 120.604 120.500 0.173 0.000 2.120 118 R HA -0.106 4.233 4.340 -0.002 0.000 0.234 118 R C 1.520 177.998 176.300 0.297 0.000 1.123 118 R CA 1.712 57.949 56.100 0.228 0.000 0.975 118 R CB -0.480 29.885 30.300 0.109 0.000 0.866 118 R HN 0.375 nan 8.270 nan 0.000 0.446 119 K N 0.256 120.752 120.400 0.160 0.000 2.519 119 K HA -0.043 4.275 4.320 -0.002 0.000 0.196 119 K C 2.330 178.949 176.600 0.031 0.000 1.041 119 K CA 1.370 57.713 56.287 0.093 0.000 0.954 119 K CB -0.163 32.368 32.500 0.051 0.000 0.774 119 K HN 0.378 nan 8.250 nan 0.000 0.480 120 R N 0.800 121.286 120.500 -0.024 0.000 2.323 120 R HA 0.092 4.430 4.340 -0.002 0.000 0.198 120 R C 0.180 176.147 176.300 -0.556 0.000 0.988 120 R CA 0.897 56.796 56.100 -0.335 0.000 1.041 120 R CB -0.832 29.161 30.300 -0.513 0.000 0.926 120 R HN 0.032 nan 8.270 nan 0.000 0.476 121 F N -0.814 119.145 119.950 0.016 0.000 2.611 121 F HA 0.423 4.949 4.527 -0.002 0.000 0.324 121 F C -0.236 175.579 175.800 0.025 0.000 1.061 121 F CA -1.926 56.086 58.000 0.019 0.000 0.954 121 F CB 1.291 40.301 39.000 0.018 0.000 1.301 121 F HN -0.106 nan 8.300 nan 0.000 0.482 122 D N 1.503 122.047 120.400 0.240 0.000 2.488 122 D HA 0.082 4.721 4.640 -0.002 0.000 0.238 122 D C 1.457 177.836 176.300 0.132 0.000 1.138 122 D CA 0.432 54.522 54.000 0.151 0.000 0.873 122 D CB 0.774 41.652 40.800 0.131 0.000 1.183 122 D HN 0.432 nan 8.370 nan 0.000 0.458 123 L N 1.960 123.246 121.223 0.104 0.000 1.991 123 L HA -0.323 4.015 4.340 -0.002 0.000 0.221 123 L C 2.467 179.376 176.870 0.066 0.000 1.079 123 L CA 1.995 56.881 54.840 0.077 0.000 0.778 123 L CB -0.904 41.198 42.059 0.072 0.000 0.893 123 L HN 0.460 nan 8.230 nan 0.000 0.437 124 S N -0.587 115.158 115.700 0.074 0.000 2.488 124 S HA -0.212 4.256 4.470 -0.002 0.000 0.246 124 S C 1.363 175.998 174.600 0.059 0.000 0.992 124 S CA 1.601 59.841 58.200 0.068 0.000 0.963 124 S CB -0.408 62.841 63.200 0.081 0.000 0.754 124 S HN 0.596 nan 8.310 nan 0.000 0.519 125 E N 0.011 120.244 120.200 0.055 0.000 2.538 125 E HA 0.221 4.570 4.350 -0.002 0.000 0.207 125 E C -0.002 176.578 176.600 -0.033 0.000 1.002 125 E CA -0.343 56.065 56.400 0.014 0.000 0.952 125 E CB 0.492 30.205 29.700 0.021 0.000 1.031 125 E HN 0.478 nan 8.360 nan 0.000 0.476 126 R N 1.258 121.761 120.500 0.005 0.000 2.357 126 R HA 0.322 4.661 4.340 -0.002 0.000 0.296 126 R C -0.045 176.257 176.300 0.004 0.000 1.052 126 R CA -0.356 55.739 56.100 -0.007 0.000 0.988 126 R CB 1.067 31.382 30.300 0.025 0.000 1.025 126 R HN -0.005 nan 8.270 nan 0.000 0.469 127 L N 4.381 125.600 121.223 -0.007 0.000 2.452 127 L HA 0.363 4.702 4.340 -0.002 0.000 0.267 127 L C 0.493 177.400 176.870 0.062 0.000 1.188 127 L CA -0.235 54.625 54.840 0.034 0.000 0.821 127 L CB 0.231 42.298 42.059 0.013 0.000 1.102 127 L HN 0.560 nan 8.230 nan 0.000 0.470 128 I N -0.700 119.945 120.570 0.125 0.000 2.785 128 I HA 0.648 4.817 4.170 -0.002 0.000 0.302 128 I C -0.779 175.399 176.117 0.101 0.000 1.069 128 I CA -0.706 60.648 61.300 0.090 0.000 1.045 128 I CB 2.183 40.224 38.000 0.070 0.000 1.236 128 I HN 0.712 nan 8.210 nan 0.000 0.429 129 E N 3.545 123.769 120.200 0.041 0.000 2.288 129 E HA 0.578 4.926 4.350 -0.002 0.000 0.268 129 E C -1.508 175.090 176.600 -0.004 0.000 0.885 129 E CA -1.083 55.339 56.400 0.037 0.000 0.767 129 E CB 2.515 32.234 29.700 0.033 0.000 1.220 129 E HN 0.455 nan 8.360 nan 0.000 0.427 130 V N 4.240 124.150 119.914 -0.007 0.000 2.405 130 V HA 0.057 4.176 4.120 -0.002 0.000 0.264 130 V C 1.133 177.217 176.094 -0.016 0.000 1.048 130 V CA -0.019 62.261 62.300 -0.033 0.000 0.966 130 V CB -0.249 31.551 31.823 -0.038 0.000 1.015 130 V HN 0.772 nan 8.190 nan 0.000 0.477 131 I N 0.283 120.841 120.570 -0.019 0.000 3.265 131 I HA 0.405 4.574 4.170 -0.002 0.000 0.282 131 I C 0.456 176.569 176.117 -0.007 0.000 1.207 131 I CA 0.509 61.805 61.300 -0.007 0.000 1.449 131 I CB 0.498 38.498 38.000 0.001 0.000 1.121 131 I HN 0.580 nan 8.210 nan 0.000 0.442 132 D N 1.255 121.646 120.400 -0.016 0.000 2.386 132 D HA 0.175 4.814 4.640 -0.002 0.000 0.247 132 D C 0.394 176.678 176.300 -0.027 0.000 1.336 132 D CA -0.233 53.758 54.000 -0.014 0.000 0.976 132 D CB 1.557 42.354 40.800 -0.005 0.000 1.257 132 D HN 0.161 nan 8.370 nan 0.000 0.570 133 S N 1.488 117.172 115.700 -0.026 0.000 2.605 133 S HA 0.096 4.564 4.470 -0.002 0.000 0.217 133 S C 0.574 175.155 174.600 -0.032 0.000 0.958 133 S CA -0.287 57.891 58.200 -0.036 0.000 0.919 133 S CB -0.548 62.632 63.200 -0.033 0.000 0.780 133 S HN 0.410 nan 8.310 nan 0.000 0.507 134 S N 1.506 117.192 115.700 -0.023 0.000 2.537 134 S HA 0.468 4.937 4.470 -0.002 0.000 0.286 134 S C 0.419 175.005 174.600 -0.024 0.000 1.299 134 S CA -0.275 57.913 58.200 -0.020 0.000 1.067 134 S CB -0.072 63.120 63.200 -0.013 0.000 0.864 134 S HN 0.826 nan 8.310 nan 0.000 0.494 135 K N 1.827 122.213 120.400 -0.023 0.000 2.591 135 K HA 0.070 4.389 4.320 -0.002 0.000 0.280 135 K C 1.012 177.600 176.600 -0.021 0.000 0.964 135 K CA 0.932 57.204 56.287 -0.025 0.000 1.014 135 K CB -0.616 31.871 32.500 -0.021 0.000 0.877 135 K HN 0.834 nan 8.250 nan 0.000 0.502 136 T N -0.095 114.445 114.554 -0.023 0.000 2.990 136 T HA 0.370 4.719 4.350 -0.002 0.000 0.249 136 T C 1.519 176.213 174.700 -0.010 0.000 1.039 136 T CA 1.750 63.839 62.100 -0.017 0.000 1.036 136 T CB -0.282 68.572 68.868 -0.024 0.000 0.994 136 T HN 1.879 nan 8.240 nan 0.000 0.489 137 G N 1.418 110.211 108.800 -0.012 0.000 2.175 137 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.244 137 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.244 137 G C -0.234 174.662 174.900 -0.005 0.000 0.982 137 G CA -0.083 45.013 45.100 -0.007 0.000 0.641 137 G HN 0.510 nan 8.290 nan 0.000 0.527 138 E N 0.639 120.834 120.200 -0.009 0.000 2.182 138 E HA 0.448 4.796 4.350 -0.002 0.000 0.258 138 E C 1.608 178.198 176.600 -0.017 0.000 0.879 138 E CA -0.235 56.160 56.400 -0.008 0.000 0.754 138 E CB 1.868 31.567 29.700 -0.003 0.000 1.162 138 E HN 0.093 nan 8.360 nan 0.000 0.419 139 V N 3.255 123.159 119.914 -0.016 0.000 2.250 139 V HA -0.356 3.763 4.120 -0.002 0.000 0.253 139 V C 2.285 178.363 176.094 -0.027 0.000 1.065 139 V CA 1.791 64.078 62.300 -0.021 0.000 1.039 139 V CB -0.711 31.101 31.823 -0.019 0.000 0.647 139 V HN 0.650 nan 8.190 nan 0.000 0.446 140 L N -0.979 120.231 121.223 -0.022 0.000 2.017 140 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 140 L C 2.533 179.380 176.870 -0.039 0.000 1.073 140 L CA 1.528 56.354 54.840 -0.024 0.000 0.745 140 L CB -0.514 41.538 42.059 -0.013 0.000 0.894 140 L HN 0.311 nan 8.230 nan 0.000 0.432 141 L N -0.529 120.672 121.223 -0.037 0.000 2.017 141 L HA -0.250 4.089 4.340 -0.002 0.000 0.208 141 L C 2.349 179.175 176.870 -0.073 0.000 1.073 141 L CA 1.357 56.165 54.840 -0.054 0.000 0.745 141 L CB -0.736 41.300 42.059 -0.039 0.000 0.894 141 L HN 0.351 nan 8.230 nan 0.000 0.432 142 D N -0.024 120.341 120.400 -0.058 0.000 2.097 142 D HA -0.184 4.455 4.640 -0.002 0.000 0.195 142 D C 2.071 178.326 176.300 -0.074 0.000 0.989 142 D CA 1.134 55.097 54.000 -0.061 0.000 0.827 142 D CB -0.102 40.672 40.800 -0.043 0.000 0.966 142 D HN 0.389 nan 8.370 nan 0.000 0.456 143 E N -0.088 120.072 120.200 -0.067 0.000 2.118 143 E HA -0.168 4.181 4.350 -0.002 0.000 0.195 143 E C 2.089 178.623 176.600 -0.110 0.000 0.992 143 E CA 1.513 57.868 56.400 -0.074 0.000 0.804 143 E CB -0.081 29.586 29.700 -0.056 0.000 0.741 143 E HN 0.279 nan 8.360 nan 0.000 0.458 144 T N -0.099 114.381 114.554 -0.125 0.000 2.978 144 T HA -0.017 4.332 4.350 -0.002 0.000 0.262 144 T C 1.983 176.530 174.700 -0.255 0.000 1.063 144 T CA 0.208 62.195 62.100 -0.188 0.000 1.140 144 T CB -0.065 68.697 68.868 -0.176 0.000 0.886 144 T HN 0.063 nan 8.240 nan 0.000 0.470 145 L N 0.771 121.877 121.223 -0.195 0.000 2.079 145 L HA -0.116 4.223 4.340 -0.002 0.000 0.210 145 L C 3.558 180.338 176.870 -0.150 0.000 1.081 145 L CA 2.135 56.866 54.840 -0.181 0.000 0.752 145 L CB -0.975 41.009 42.059 -0.125 0.000 0.896 145 L HN 0.548 nan 8.230 nan 0.000 0.433 146 Q N -0.029 119.697 119.800 -0.123 0.000 2.084 146 Q HA -0.229 4.110 4.340 -0.002 0.000 0.202 146 Q C 2.062 177.994 176.000 -0.113 0.000 0.978 146 Q CA 2.026 57.771 55.803 -0.096 0.000 0.844 146 Q CB -1.021 27.669 28.738 -0.080 0.000 0.898 146 Q HN 0.574 nan 8.270 nan 0.000 0.426 147 L N -0.755 120.362 121.223 -0.175 0.000 2.017 147 L HA -0.172 4.166 4.340 -0.002 0.000 0.208 147 L C 2.939 179.778 176.870 -0.051 0.000 1.073 147 L CA 1.866 56.573 54.840 -0.222 0.000 0.745 147 L CB -0.313 41.535 42.059 -0.353 0.000 0.894 147 L HN 0.440 nan 8.230 nan 0.000 0.432 148 M N -0.382 119.108 119.600 -0.184 0.000 2.086 148 M HA -0.232 4.246 4.480 -0.002 0.000 0.261 148 M C 2.850 179.155 176.300 0.008 0.000 1.067 148 M CA 2.328 57.538 55.300 -0.150 0.000 1.116 148 M CB -0.436 31.873 32.600 -0.484 0.000 1.348 148 M HN 0.245 nan 8.290 nan 0.000 0.407 149 K N 0.709 121.081 120.400 -0.047 0.000 2.044 149 K HA -0.175 4.143 4.320 -0.002 0.000 0.210 149 K C 1.170 177.789 176.600 0.030 0.000 1.049 149 K CA 1.984 58.263 56.287 -0.013 0.000 0.927 149 K CB -1.577 30.905 32.500 -0.030 0.000 0.713 149 K HN 0.670 nan 8.250 nan 0.000 0.443 150 N N 0.798 119.521 118.700 0.038 0.000 2.714 150 N HA 0.053 4.792 4.740 -0.002 0.000 0.298 150 N C -1.412 174.168 175.510 0.117 0.000 1.298 150 N CA -0.089 52.998 53.050 0.062 0.000 1.007 150 N CB 0.142 38.652 38.487 0.038 0.000 1.318 150 N HN 0.449 nan 8.380 nan 0.000 0.516 151 D N 0.012 120.510 120.400 0.163 0.000 2.579 151 D HA 0.121 4.760 4.640 -0.002 0.000 0.257 151 D C -0.794 175.611 176.300 0.175 0.000 1.176 151 D CA -0.374 53.751 54.000 0.208 0.000 0.914 151 D CB 2.231 43.244 40.800 0.355 0.000 1.431 151 D HN 0.354 nan 8.370 nan 0.000 0.454 152 E N 0.794 121.071 120.200 0.129 0.000 2.392 152 E HA 0.334 4.682 4.350 -0.002 0.000 0.256 152 E C -2.232 174.448 176.600 0.132 0.000 1.145 152 E CA -1.314 55.142 56.400 0.094 0.000 0.929 152 E CB 0.209 29.935 29.700 0.043 0.000 0.998 152 E HN 0.053 nan 8.360 nan 0.000 0.442 153 P HA -0.003 nan 4.420 nan 0.000 0.261 153 P C -1.140 176.211 177.300 0.085 0.000 1.173 153 P CA 0.420 63.597 63.100 0.129 0.000 0.760 153 P CB 0.272 32.013 31.700 0.069 0.000 0.783 154 L N 1.788 123.102 121.223 0.152 0.000 2.424 154 L HA 0.427 4.766 4.340 -0.002 0.000 0.258 154 L C 0.295 177.177 176.870 0.021 0.000 0.995 154 L CA -0.496 54.291 54.840 -0.089 0.000 0.821 154 L CB 1.907 43.607 42.059 -0.597 0.000 1.383 154 L HN 0.303 nan 8.230 nan 0.000 0.410 155 S N 0.674 116.332 115.700 -0.069 0.000 2.600 155 S HA 0.361 4.830 4.470 -0.002 0.000 0.265 155 S C 1.411 176.103 174.600 0.154 0.000 1.325 155 S CA -0.388 57.833 58.200 0.035 0.000 1.002 155 S CB 0.345 63.532 63.200 -0.022 0.000 0.921 155 S HN 0.507 nan 8.310 nan 0.000 0.554 156 I N 1.791 122.452 120.570 0.151 0.000 2.091 156 I HA -0.257 3.912 4.170 -0.002 0.000 0.239 156 I C 2.918 179.123 176.117 0.146 0.000 1.061 156 I CA 2.048 63.445 61.300 0.161 0.000 1.317 156 I CB -0.722 37.324 38.000 0.076 0.000 1.031 156 I HN 0.940 nan 8.210 nan 0.000 0.401 157 S N 0.403 116.160 115.700 0.096 0.000 2.447 157 S HA -0.170 4.299 4.470 -0.002 0.000 0.233 157 S C 1.815 176.465 174.600 0.084 0.000 1.006 157 S CA 1.247 59.507 58.200 0.101 0.000 0.957 157 S CB -0.521 62.741 63.200 0.104 0.000 0.773 157 S HN 0.435 nan 8.310 nan 0.000 0.507 158 N N 0.832 119.546 118.700 0.023 0.000 2.142 158 N HA -0.032 4.706 4.740 -0.002 0.000 0.186 158 N C 1.237 176.699 175.510 -0.079 0.000 1.023 158 N CA 1.323 54.326 53.050 -0.079 0.000 0.852 158 N CB -0.634 37.730 38.487 -0.206 0.000 0.998 158 N HN 0.658 nan 8.380 nan 0.000 0.424 159 W N 0.940 122.256 121.300 0.027 0.000 2.354 159 W HA 0.053 4.712 4.660 -0.002 0.000 0.315 159 W C 2.268 178.790 176.519 0.004 0.000 1.206 159 W CA 0.414 57.779 57.345 0.034 0.000 1.290 159 W CB -0.372 29.098 29.460 0.016 0.000 1.152 159 W HN -0.003 nan 8.180 nan 0.000 0.489 160 I N 0.240 120.934 120.570 0.207 0.000 2.208 160 I HA -0.342 3.827 4.170 -0.002 0.000 0.245 160 I C 1.888 177.992 176.117 -0.023 0.000 1.097 160 I CA 1.528 62.821 61.300 -0.011 0.000 1.363 160 I CB -0.588 37.316 38.000 -0.161 0.000 1.051 160 I HN -0.071 nan 8.210 nan 0.000 0.413 161 D N 0.634 121.088 120.400 0.090 0.000 2.104 161 D HA -0.156 4.483 4.640 -0.002 0.000 0.194 161 D C 2.301 178.666 176.300 0.109 0.000 0.994 161 D CA 1.340 55.428 54.000 0.146 0.000 0.830 161 D CB -0.272 40.602 40.800 0.124 0.000 0.959 161 D HN 0.268 nan 8.370 nan 0.000 0.452 162 L N -0.089 121.195 121.223 0.101 0.000 2.056 162 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 162 L C 2.317 179.306 176.870 0.198 0.000 1.078 162 L CA 0.634 55.553 54.840 0.131 0.000 0.749 162 L CB -0.240 41.908 42.059 0.147 0.000 0.901 162 L HN 0.037 nan 8.230 nan 0.000 0.433 163 L N -1.582 119.768 121.223 0.212 0.000 2.465 163 L HA -0.063 4.276 4.340 -0.002 0.000 0.224 163 L C 2.018 178.942 176.870 0.090 0.000 1.145 163 L CA 0.425 55.360 54.840 0.158 0.000 0.834 163 L CB -0.203 41.934 42.059 0.130 0.000 0.944 163 L HN 0.086 nan 8.230 nan 0.000 0.451 164 S N -0.875 114.871 115.700 0.077 0.000 2.540 164 S HA 0.247 4.715 4.470 -0.002 0.000 0.218 164 S C 1.536 176.201 174.600 0.109 0.000 0.977 164 S CA 0.571 58.824 58.200 0.089 0.000 0.918 164 S CB 0.696 63.956 63.200 0.100 0.000 0.806 164 S HN 0.602 nan 8.310 nan 0.000 0.496 165 G N 1.960 110.809 108.800 0.081 0.000 2.234 165 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.260 165 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.260 165 G C 0.668 175.571 174.900 0.005 0.000 0.987 165 G CA 0.533 45.648 45.100 0.026 0.000 0.625 165 G HN 0.447 nan 8.290 nan 0.000 0.532 166 E N 0.516 120.766 120.200 0.083 0.000 2.455 166 E HA 0.006 4.354 4.350 -0.002 0.000 0.202 166 E C 1.040 177.675 176.600 0.059 0.000 1.045 166 E CA 1.180 57.634 56.400 0.090 0.000 0.872 166 E CB -0.130 29.695 29.700 0.209 0.000 0.792 166 E HN 0.486 nan 8.360 nan 0.000 0.542 167 T N -0.796 113.772 114.554 0.023 0.000 2.829 167 T HA 0.259 4.608 4.350 -0.002 0.000 0.280 167 T C -0.858 173.850 174.700 0.014 0.000 0.999 167 T CA -0.608 61.517 62.100 0.041 0.000 0.983 167 T CB 0.482 69.362 68.868 0.020 0.000 0.968 167 T HN 0.081 nan 8.240 nan 0.000 0.446 168 W N 4.222 125.513 121.300 -0.015 0.000 2.136 168 W HA 0.282 4.941 4.660 -0.002 0.000 0.436 168 W C 0.804 177.299 176.519 -0.040 0.000 0.624 168 W CA -0.548 56.785 57.345 -0.020 0.000 2.276 168 W CB -0.370 29.082 29.460 -0.014 0.000 1.277 168 W HN 0.567 nan 8.180 nan 0.000 0.595 169 N N 0.230 118.981 118.700 0.085 0.000 2.414 169 N HA 0.249 4.988 4.740 -0.002 0.000 0.256 169 N C 1.556 177.064 175.510 -0.004 0.000 1.029 169 N CA -0.009 53.048 53.050 0.012 0.000 0.948 169 N CB 0.920 39.353 38.487 -0.090 0.000 1.102 169 N HN 0.171 nan 8.380 nan 0.000 0.496 170 L N 3.025 124.263 121.223 0.024 0.000 1.991 170 L HA -0.194 4.144 4.340 -0.002 0.000 0.221 170 L C 2.590 179.453 176.870 -0.012 0.000 1.079 170 L CA 2.889 57.741 54.840 0.021 0.000 0.778 170 L CB -2.197 39.873 42.059 0.019 0.000 0.893 170 L HN 0.702 nan 8.230 nan 0.000 0.437 171 L N -1.868 119.328 121.223 -0.044 0.000 2.627 171 L HA 0.300 4.639 4.340 -0.002 0.000 0.233 171 L C 1.982 178.798 176.870 -0.091 0.000 1.144 171 L CA 1.575 56.387 54.840 -0.047 0.000 0.892 171 L CB -1.461 40.573 42.059 -0.043 0.000 1.039 171 L HN 0.729 nan 8.230 nan 0.000 0.442 172 K N -0.849 119.458 120.400 -0.155 0.000 2.589 172 K HA 0.461 4.780 4.320 -0.002 0.000 0.198 172 K C 1.718 178.261 176.600 -0.094 0.000 1.114 172 K CA 0.783 56.893 56.287 -0.296 0.000 1.070 172 K CB 0.432 32.433 32.500 -0.832 0.000 0.860 172 K HN 0.320 nan 8.250 nan 0.000 0.536 173 I N 2.244 122.796 120.570 -0.030 0.000 2.315 173 I HA -0.311 3.858 4.170 -0.002 0.000 0.251 173 I C 1.994 178.150 176.117 0.064 0.000 1.125 173 I CA 2.320 63.615 61.300 -0.008 0.000 1.392 173 I CB -1.228 36.755 38.000 -0.028 0.000 1.065 173 I HN 0.443 nan 8.210 nan 0.000 0.424 174 N N -0.995 117.779 118.700 0.123 0.000 2.520 174 N HA -0.210 4.529 4.740 -0.002 0.000 0.185 174 N C 1.598 177.246 175.510 0.230 0.000 1.068 174 N CA 1.369 54.511 53.050 0.153 0.000 0.911 174 N CB -0.620 37.959 38.487 0.152 0.000 0.961 174 N HN 0.643 nan 8.380 nan 0.000 0.446 175 Y N 1.195 121.515 120.300 0.033 0.000 2.439 175 Y HA 0.035 4.584 4.550 -0.002 0.000 0.292 175 Y C 1.388 177.327 175.900 0.065 0.000 1.130 175 Y CA -0.049 58.092 58.100 0.069 0.000 1.254 175 Y CB -0.529 37.980 38.460 0.081 0.000 1.000 175 Y HN 0.233 nan 8.280 nan 0.000 0.554 176 Q N 1.453 121.364 119.800 0.185 0.000 2.255 176 Q HA 0.074 4.413 4.340 -0.002 0.000 0.280 176 Q C -0.774 175.272 176.000 0.076 0.000 1.068 176 Q CA -0.087 55.783 55.803 0.111 0.000 0.911 176 Q CB 0.228 29.006 28.738 0.066 0.000 1.157 176 Q HN 0.309 nan 8.270 nan 0.000 0.380 177 L N 3.916 125.178 121.223 0.065 0.000 2.433 177 L HA 0.235 4.574 4.340 -0.002 0.000 0.275 177 L C 0.702 177.596 176.870 0.041 0.000 1.128 177 L CA -0.084 54.780 54.840 0.039 0.000 0.875 177 L CB -0.135 41.942 42.059 0.031 0.000 1.171 177 L HN 0.672 nan 8.230 nan 0.000 0.463 178 K N 2.115 122.531 120.400 0.027 0.000 2.109 178 K HA 0.368 4.686 4.320 -0.002 0.000 0.243 178 K C 0.720 177.324 176.600 0.008 0.000 1.006 178 K CA -0.541 55.759 56.287 0.022 0.000 0.917 178 K CB 0.390 32.898 32.500 0.014 0.000 1.081 178 K HN 0.576 nan 8.250 nan 0.000 0.468 179 Q N -1.407 118.390 119.800 -0.005 0.000 2.481 179 Q HA -0.172 4.167 4.340 -0.002 0.000 0.258 179 Q C 1.350 177.329 176.000 -0.035 0.000 0.961 179 Q CA 1.010 56.796 55.803 -0.028 0.000 1.121 179 Q CB -2.902 25.820 28.738 -0.025 0.000 1.503 179 Q HN 0.606 nan 8.270 nan 0.000 0.544 180 V N -0.045 119.861 119.914 -0.014 0.000 2.255 180 V HA -0.302 3.817 4.120 -0.002 0.000 0.247 180 V C 2.488 178.553 176.094 -0.047 0.000 1.051 180 V CA 2.519 64.818 62.300 -0.003 0.000 1.018 180 V CB -0.393 31.466 31.823 0.061 0.000 0.641 180 V HN 0.395 nan 8.190 nan 0.000 0.445 181 R N -0.367 120.054 120.500 -0.132 0.000 2.083 181 R HA -0.223 4.116 4.340 -0.002 0.000 0.237 181 R C 2.364 178.562 176.300 -0.170 0.000 1.137 181 R CA 1.992 57.949 56.100 -0.239 0.000 0.951 181 R CB -0.282 29.705 30.300 -0.522 0.000 0.851 181 R HN 0.557 nan 8.270 nan 0.000 0.434 182 E N -0.148 119.966 120.200 -0.142 0.000 2.031 182 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 182 E C 2.018 178.559 176.600 -0.097 0.000 0.994 182 E CA 1.241 57.576 56.400 -0.109 0.000 0.800 182 E CB -0.054 29.600 29.700 -0.077 0.000 0.752 182 E HN 0.125 nan 8.360 nan 0.000 0.447 183 R N -0.011 120.446 120.500 -0.073 0.000 2.120 183 R HA -0.025 4.314 4.340 -0.002 0.000 0.234 183 R C 2.231 178.494 176.300 -0.061 0.000 1.123 183 R CA 0.817 56.883 56.100 -0.057 0.000 0.975 183 R CB -0.269 30.008 30.300 -0.037 0.000 0.866 183 R HN 0.164 nan 8.270 nan 0.000 0.446 184 L N -0.743 120.441 121.223 -0.065 0.000 2.093 184 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 184 L C 2.408 179.227 176.870 -0.085 0.000 1.085 184 L CA 1.186 55.992 54.840 -0.056 0.000 0.755 184 L CB -0.435 41.604 42.059 -0.034 0.000 0.904 184 L HN 0.275 nan 8.230 nan 0.000 0.435 185 A N 0.388 123.126 122.820 -0.137 0.000 1.929 185 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 185 A C 2.646 180.086 177.584 -0.239 0.000 1.176 185 A CA 1.922 53.828 52.037 -0.219 0.000 0.628 185 A CB -0.624 18.175 19.000 -0.334 0.000 0.816 185 A HN 0.316 nan 8.150 nan 0.000 0.444 186 K N -0.688 119.601 120.400 -0.185 0.000 2.034 186 K HA -0.114 4.205 4.320 -0.002 0.000 0.214 186 K C 2.408 178.963 176.600 -0.075 0.000 1.051 186 K CA 2.261 58.477 56.287 -0.118 0.000 0.931 186 K CB -2.040 30.418 32.500 -0.071 0.000 0.715 186 K HN 0.737 nan 8.250 nan 0.000 0.446 187 G N 0.789 109.555 108.800 -0.057 0.000 2.491 187 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.218 187 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.218 187 G C 1.824 176.716 174.900 -0.013 0.000 1.180 187 G CA 1.166 46.251 45.100 -0.025 0.000 0.774 187 G HN 0.448 nan 8.290 nan 0.000 0.562 188 L N 0.149 121.352 121.223 -0.033 0.000 2.201 188 L HA -0.061 4.278 4.340 -0.002 0.000 0.212 188 L C 2.966 179.835 176.870 -0.002 0.000 1.105 188 L CA 0.160 54.991 54.840 -0.015 0.000 0.775 188 L CB -0.331 41.706 42.059 -0.036 0.000 0.913 188 L HN 0.114 nan 8.230 nan 0.000 0.440 189 V N -0.169 119.725 119.914 -0.034 0.000 2.229 189 V HA -0.281 3.838 4.120 -0.002 0.000 0.243 189 V C 1.824 177.930 176.094 0.021 0.000 1.042 189 V CA 2.001 64.300 62.300 -0.003 0.000 1.000 189 V CB -0.493 31.316 31.823 -0.023 0.000 0.637 189 V HN 0.423 nan 8.190 nan 0.000 0.446 190 D N -0.159 120.247 120.400 0.010 0.000 2.389 190 D HA -0.123 4.516 4.640 -0.002 0.000 0.221 190 D C 1.835 178.155 176.300 0.034 0.000 0.974 190 D CA 0.966 54.978 54.000 0.019 0.000 0.923 190 D CB -0.186 40.620 40.800 0.010 0.000 0.892 190 D HN 0.472 nan 8.370 nan 0.000 0.518 191 K N -1.068 119.363 120.400 0.053 0.000 2.355 191 K HA 0.252 4.571 4.320 -0.002 0.000 0.198 191 K C 1.068 177.739 176.600 0.120 0.000 1.039 191 K CA 0.381 56.722 56.287 0.090 0.000 1.075 191 K CB 1.191 33.768 32.500 0.128 0.000 0.870 191 K HN 0.074 nan 8.250 nan 0.000 0.540 192 G N 1.076 109.932 108.800 0.093 0.000 2.141 192 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.242 192 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.242 192 G C 0.734 175.707 174.900 0.122 0.000 0.982 192 G CA 0.363 45.522 45.100 0.099 0.000 0.662 192 G HN 0.113 nan 8.290 nan 0.000 0.527 193 V N -0.139 119.841 119.914 0.108 0.000 2.535 193 V HA 0.322 4.441 4.120 -0.002 0.000 0.246 193 V C 1.416 177.539 176.094 0.048 0.000 1.045 193 V CA 1.373 63.713 62.300 0.066 0.000 1.058 193 V CB -0.050 31.770 31.823 -0.004 0.000 0.689 193 V HN 0.390 nan 8.190 nan 0.000 0.461 194 L N 1.219 122.472 121.223 0.050 0.000 2.362 194 L HA 0.523 4.862 4.340 -0.002 0.000 0.275 194 L C 0.322 177.243 176.870 0.085 0.000 0.998 194 L CA -0.675 54.205 54.840 0.066 0.000 0.820 194 L CB 1.961 44.054 42.059 0.057 0.000 1.270 194 L HN 0.270 nan 8.230 nan 0.000 0.415 195 R N 0.795 121.351 120.500 0.092 0.000 2.611 195 R HA 0.593 4.932 4.340 -0.002 0.000 0.243 195 R C -0.140 176.249 176.300 0.148 0.000 1.260 195 R CA -0.637 55.520 56.100 0.093 0.000 1.095 195 R CB 0.295 30.632 30.300 0.061 0.000 1.259 195 R HN 0.484 nan 8.270 nan 0.000 0.575 196 T N -0.878 113.736 114.554 0.101 0.000 3.237 196 T HA 0.232 4.581 4.350 -0.002 0.000 0.319 196 T C -1.714 172.965 174.700 -0.036 0.000 1.037 196 T CA -0.715 61.415 62.100 0.050 0.000 1.048 196 T CB 1.115 70.091 68.868 0.179 0.000 1.081 196 T HN 0.665 nan 8.240 nan 0.000 0.455 197 E N 4.970 125.108 120.200 -0.103 0.000 2.321 197 E HA 0.448 4.796 4.350 -0.002 0.000 0.278 197 E C -0.743 175.790 176.600 -0.110 0.000 0.902 197 E CA -0.930 55.425 56.400 -0.074 0.000 0.758 197 E CB 1.401 31.079 29.700 -0.037 0.000 1.213 197 E HN 0.533 nan 8.360 nan 0.000 0.426 198 M N 2.617 122.165 119.600 -0.087 0.000 2.162 198 M HA 0.270 4.749 4.480 -0.002 0.000 0.356 198 M C 0.084 176.328 176.300 -0.092 0.000 1.303 198 M CA -0.101 55.141 55.300 -0.096 0.000 1.116 198 M CB 0.293 32.850 32.600 -0.072 0.000 1.632 198 M HN 0.565 nan 8.290 nan 0.000 0.469 199 K N 1.476 121.804 120.400 -0.121 0.000 2.159 199 K HA 0.674 4.993 4.320 -0.002 0.000 0.266 199 K C -0.120 176.392 176.600 -0.147 0.000 0.975 199 K CA -0.379 55.836 56.287 -0.120 0.000 0.865 199 K CB 0.071 32.486 32.500 -0.142 0.000 1.087 199 K HN 0.871 nan 8.250 nan 0.000 0.446 200 N N 0.208 118.829 118.700 -0.132 0.000 2.437 200 N HA 0.670 5.409 4.740 -0.002 0.000 0.259 200 N C 0.137 175.525 175.510 -0.203 0.000 0.983 200 N CA -0.169 52.782 53.050 -0.165 0.000 0.937 200 N CB 0.199 38.618 38.487 -0.113 0.000 1.122 200 N HN 1.045 nan 8.380 nan 0.000 0.499 201 F N 0.023 119.752 119.950 -0.368 0.000 2.266 201 F HA 0.740 5.266 4.527 -0.002 0.000 0.306 201 F C 1.308 176.972 175.800 -0.225 0.000 1.016 201 F CA -0.749 57.026 58.000 -0.375 0.000 1.127 201 F CB -0.287 38.276 39.000 -0.728 0.000 1.735 201 F HN 0.661 nan 8.300 nan 0.000 0.540 202 F N 0.004 119.776 119.950 -0.296 0.000 2.049 202 F HA 0.115 4.641 4.527 -0.002 0.000 0.288 202 F C 1.825 177.554 175.800 -0.118 0.000 1.141 202 F CA 1.818 59.726 58.000 -0.153 0.000 1.165 202 F CB -0.482 38.474 39.000 -0.074 0.000 1.012 202 F HN 0.182 nan 8.300 nan 0.000 0.475 203 L N 0.325 121.552 121.223 0.006 0.000 2.645 203 L HA 0.077 4.415 4.340 -0.002 0.000 0.235 203 L C -0.981 176.014 176.870 0.207 0.000 1.150 203 L CA 0.236 55.111 54.840 0.058 0.000 0.911 203 L CB -1.575 40.634 42.059 0.250 0.000 1.077 203 L HN 0.279 nan 8.230 nan 0.000 0.438 204 F N -3.390 116.520 119.950 -0.066 0.000 2.878 204 F HA 0.464 4.990 4.527 -0.002 0.000 0.322 204 F C -1.832 173.932 175.800 -0.061 0.000 1.154 204 F CA -1.496 56.468 58.000 -0.061 0.000 0.896 204 F CB 0.795 39.769 39.000 -0.043 0.000 1.313 204 F HN -0.324 nan 8.300 nan 0.000 0.451 205 D N 2.746 123.192 120.400 0.076 0.000 2.505 205 D HA 0.520 5.158 4.640 -0.002 0.000 0.249 205 D C -0.760 175.615 176.300 0.124 0.000 1.082 205 D CA -0.245 53.741 54.000 -0.024 0.000 0.839 205 D CB 2.151 42.929 40.800 -0.037 0.000 1.317 205 D HN 0.826 nan 8.370 nan 0.000 0.497 206 M N -0.291 119.334 119.600 0.042 0.000 2.436 206 M HA 0.774 5.253 4.480 -0.002 0.000 0.331 206 M C -0.530 175.708 176.300 -0.104 0.000 1.135 206 M CA -1.036 54.278 55.300 0.024 0.000 0.987 206 M CB 2.141 34.769 32.600 0.047 0.000 1.687 206 M HN 0.185 nan 8.290 nan 0.000 0.445 207 A N 2.510 125.260 122.820 -0.116 0.000 2.404 207 A HA 0.527 4.846 4.320 -0.002 0.000 0.273 207 A C 0.389 177.765 177.584 -0.347 0.000 1.144 207 A CA -0.169 51.738 52.037 -0.216 0.000 0.806 207 A CB -0.408 18.477 19.000 -0.192 0.000 1.080 207 A HN 0.902 nan 8.150 nan 0.000 0.509 208 T N 0.437 114.778 114.554 -0.354 0.000 2.943 208 T HA 0.594 4.943 4.350 -0.002 0.000 0.284 208 T C -0.429 173.992 174.700 -0.464 0.000 1.015 208 T CA -0.470 61.449 62.100 -0.301 0.000 1.042 208 T CB 0.729 69.530 68.868 -0.112 0.000 1.055 208 T HN 0.597 nan 8.240 nan 0.000 0.500 209 H N 1.874 120.977 119.070 0.056 0.000 2.530 209 H HA 0.408 4.962 4.556 -0.002 0.000 0.246 209 H C -2.323 173.037 175.328 0.055 0.000 1.346 209 H CA -1.508 54.566 56.048 0.043 0.000 1.424 209 H CB 0.546 30.326 29.762 0.030 0.000 1.445 209 H HN 0.527 nan 8.280 nan 0.000 0.511 210 P HA 0.017 nan 4.420 nan 0.000 0.272 210 P C 0.418 177.769 177.300 0.084 0.000 1.240 210 P CA -0.497 62.658 63.100 0.093 0.000 0.791 210 P CB 1.452 33.191 31.700 0.064 0.000 0.978 211 I N -1.434 119.172 120.570 0.061 0.000 2.416 211 I HA 0.346 4.514 4.170 -0.002 0.000 0.288 211 I C 0.821 176.965 176.117 0.045 0.000 1.051 211 I CA -0.371 60.957 61.300 0.047 0.000 1.375 211 I CB 1.312 39.328 38.000 0.026 0.000 1.407 211 I HN 0.321 nan 8.210 nan 0.000 0.516 212 A N 4.647 127.497 122.820 0.050 0.000 1.911 212 A HA 0.022 4.341 4.320 -0.002 0.000 0.212 212 A C 0.758 178.374 177.584 0.053 0.000 1.189 212 A CA 0.742 52.810 52.037 0.052 0.000 0.639 212 A CB -0.199 18.836 19.000 0.059 0.000 0.839 212 A HN 0.822 nan 8.150 nan 0.000 0.449 213 D N -0.901 119.534 120.400 0.058 0.000 2.446 213 D HA 0.601 5.240 4.640 -0.002 0.000 0.251 213 D C 0.667 176.986 176.300 0.031 0.000 1.137 213 D CA 0.241 54.282 54.000 0.069 0.000 0.890 213 D CB 1.241 42.125 40.800 0.140 0.000 1.071 213 D HN 0.102 nan 8.370 nan 0.000 0.528 214 A N 2.531 125.365 122.820 0.024 0.000 2.067 214 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 214 A C 2.031 179.610 177.584 -0.008 0.000 1.158 214 A CA 1.473 53.511 52.037 0.002 0.000 0.661 214 A CB -0.356 18.648 19.000 0.006 0.000 0.801 214 A HN 0.548 nan 8.150 nan 0.000 0.452 215 S N -1.317 114.395 115.700 0.020 0.000 2.474 215 S HA -0.165 4.304 4.470 -0.002 0.000 0.235 215 S C 1.883 176.474 174.600 -0.016 0.000 0.997 215 S CA 1.073 59.290 58.200 0.028 0.000 0.949 215 S CB -1.238 62.010 63.200 0.079 0.000 0.766 215 S HN 0.641 nan 8.310 nan 0.000 0.517 216 C N 2.010 121.249 119.300 -0.102 0.000 2.473 216 C HA 0.075 4.534 4.460 -0.002 0.000 0.279 216 C C 2.780 177.624 174.990 -0.244 0.000 1.250 216 C CA 1.496 60.303 59.018 -0.352 0.000 1.713 216 C CB -1.205 26.151 27.740 -0.640 0.000 2.066 216 C HN 0.790 nan 8.230 nan 0.000 0.474 217 K N 0.298 120.597 120.400 -0.169 0.000 2.147 217 K HA -0.201 4.117 4.320 -0.002 0.000 0.205 217 K C 1.933 178.472 176.600 -0.102 0.000 1.049 217 K CA 2.050 58.260 56.287 -0.128 0.000 0.936 217 K CB -0.316 32.131 32.500 -0.088 0.000 0.722 217 K HN 0.504 nan 8.250 nan 0.000 0.446 218 E N 0.591 120.744 120.200 -0.078 0.000 2.058 218 E HA -0.150 4.199 4.350 -0.002 0.000 0.194 218 E C 1.727 178.288 176.600 -0.065 0.000 0.997 218 E CA 1.756 58.122 56.400 -0.056 0.000 0.801 218 E CB -0.377 29.305 29.700 -0.030 0.000 0.746 218 E HN 0.420 nan 8.360 nan 0.000 0.450 219 A N 0.504 123.283 122.820 -0.068 0.000 1.902 219 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 219 A C 2.361 179.869 177.584 -0.127 0.000 1.181 219 A CA 1.555 53.550 52.037 -0.070 0.000 0.623 219 A CB -0.763 18.224 19.000 -0.021 0.000 0.818 219 A HN 0.343 nan 8.150 nan 0.000 0.443 220 I N -0.420 120.054 120.570 -0.159 0.000 2.163 220 I HA -0.315 3.854 4.170 -0.002 0.000 0.243 220 I C 2.578 178.605 176.117 -0.150 0.000 1.085 220 I CA 2.025 63.208 61.300 -0.195 0.000 1.347 220 I CB -0.435 37.452 38.000 -0.189 0.000 1.044 220 I HN 0.407 nan 8.210 nan 0.000 0.408 221 K N 1.314 121.647 120.400 -0.113 0.000 2.009 221 K HA -0.267 4.052 4.320 -0.002 0.000 0.210 221 K C 2.625 179.176 176.600 -0.083 0.000 1.049 221 K CA 2.310 58.545 56.287 -0.086 0.000 0.929 221 K CB -0.180 32.281 32.500 -0.065 0.000 0.714 221 K HN 0.246 nan 8.250 nan 0.000 0.440 222 R N 1.672 122.124 120.500 -0.080 0.000 2.127 222 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 222 R C 2.206 178.451 176.300 -0.092 0.000 1.134 222 R CA 1.862 57.917 56.100 -0.074 0.000 0.975 222 R CB -1.056 29.207 30.300 -0.063 0.000 0.865 222 R HN 0.382 nan 8.270 nan 0.000 0.447 223 R N -0.119 120.306 120.500 -0.126 0.000 2.075 223 R HA -0.064 4.275 4.340 -0.002 0.000 0.230 223 R C 2.467 178.705 176.300 -0.104 0.000 1.140 223 R CA 1.522 57.539 56.100 -0.138 0.000 0.928 223 R CB -0.942 29.232 30.300 -0.210 0.000 0.834 223 R HN 0.301 nan 8.270 nan 0.000 0.429 224 V N 2.225 122.075 119.914 -0.107 0.000 2.277 224 V HA -0.300 3.819 4.120 -0.002 0.000 0.253 224 V C 2.478 178.537 176.094 -0.059 0.000 1.067 224 V CA 1.968 64.219 62.300 -0.081 0.000 1.047 224 V CB -0.603 31.173 31.823 -0.077 0.000 0.649 224 V HN 0.320 nan 8.190 nan 0.000 0.447 225 L N -0.596 120.594 121.223 -0.056 0.000 2.141 225 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 225 L C 2.663 179.512 176.870 -0.035 0.000 1.094 225 L CA 1.625 56.441 54.840 -0.040 0.000 0.763 225 L CB -0.542 41.494 42.059 -0.038 0.000 0.908 225 L HN 0.330 nan 8.230 nan 0.000 0.437 226 S N -0.609 115.065 115.700 -0.043 0.000 2.383 226 S HA -0.115 4.354 4.470 -0.002 0.000 0.227 226 S C 1.850 176.436 174.600 -0.024 0.000 1.026 226 S CA 0.973 59.153 58.200 -0.034 0.000 0.981 226 S CB 0.040 63.213 63.200 -0.045 0.000 0.818 226 S HN 0.201 nan 8.310 nan 0.000 0.472 227 V N 0.866 120.761 119.914 -0.031 0.000 2.591 227 V HA 0.054 4.173 4.120 -0.002 0.000 0.249 227 V C 1.727 177.809 176.094 -0.021 0.000 1.053 227 V CA 0.989 63.274 62.300 -0.025 0.000 1.068 227 V CB -0.249 31.550 31.823 -0.040 0.000 0.689 227 V HN 0.349 nan 8.190 nan 0.000 0.462 228 L N -0.894 120.315 121.223 -0.024 0.000 2.638 228 L HA 0.269 4.608 4.340 -0.002 0.000 0.232 228 L C 1.695 178.558 176.870 -0.011 0.000 1.099 228 L CA 1.209 56.039 54.840 -0.017 0.000 0.883 228 L CB 0.895 42.943 42.059 -0.019 0.000 1.136 228 L HN 0.285 nan 8.230 nan 0.000 0.492 229 V N -3.882 116.024 119.914 -0.013 0.000 3.305 229 V HA 0.304 4.423 4.120 -0.002 0.000 0.247 229 V C 0.912 177.000 176.094 -0.010 0.000 1.426 229 V CA -0.028 62.265 62.300 -0.012 0.000 1.162 229 V CB 0.614 32.429 31.823 -0.014 0.000 0.961 229 V HN 0.154 nan 8.190 nan 0.000 0.449 230 S N 1.608 117.302 115.700 -0.010 0.000 2.558 230 S HA 0.312 4.781 4.470 -0.002 0.000 0.291 230 S C 1.612 176.212 174.600 -0.001 0.000 1.306 230 S CA 0.681 58.878 58.200 -0.006 0.000 1.056 230 S CB 1.240 64.437 63.200 -0.005 0.000 0.836 230 S HN 0.916 nan 8.310 nan 0.000 0.504 231 R N 2.946 123.446 120.500 0.001 0.000 2.081 231 R HA -0.049 4.289 4.340 -0.002 0.000 0.235 231 R C 0.408 176.715 176.300 0.010 0.000 1.131 231 R CA 1.715 57.818 56.100 0.005 0.000 0.960 231 R CB -1.058 29.245 30.300 0.005 0.000 0.856 231 R HN 0.766 nan 8.270 nan 0.000 0.436 232 N N -0.631 118.076 118.700 0.011 0.000 2.442 232 N HA 0.332 5.071 4.740 -0.002 0.000 0.274 232 N C -0.736 174.784 175.510 0.016 0.000 1.002 232 N CA -0.446 52.615 53.050 0.017 0.000 0.910 232 N CB 1.693 40.192 38.487 0.020 0.000 1.244 232 N HN 0.502 nan 8.380 nan 0.000 0.492 233 M N 2.005 121.616 119.600 0.019 0.000 2.261 233 M HA 0.158 4.637 4.480 -0.002 0.000 0.350 233 M C -0.296 176.020 176.300 0.028 0.000 1.343 233 M CA 0.998 56.309 55.300 0.018 0.000 1.003 233 M CB 0.136 32.751 32.600 0.025 0.000 1.848 233 M HN 0.647 nan 8.290 nan 0.000 0.456 234 E N 6.831 127.042 120.200 0.019 0.000 2.759 234 E HA 0.428 4.777 4.350 -0.002 0.000 0.318 234 E C -1.225 175.375 176.600 0.001 0.000 1.093 234 E CA -0.515 55.906 56.400 0.034 0.000 0.762 234 E CB 0.194 29.915 29.700 0.035 0.000 1.543 234 E HN 0.862 nan 8.360 nan 0.000 0.381 235 L N 0.522 121.737 121.223 -0.012 0.000 2.482 235 L HA 0.558 4.896 4.340 -0.002 0.000 0.273 235 L C 0.633 177.278 176.870 -0.374 0.000 1.228 235 L CA -0.401 54.333 54.840 -0.177 0.000 0.827 235 L CB 1.062 43.013 42.059 -0.180 0.000 1.099 235 L HN 0.456 nan 8.230 nan 0.000 0.494 236 S N -0.348 115.036 115.700 -0.527 0.000 2.536 236 S HA 0.680 5.148 4.470 -0.002 0.000 0.298 236 S C -1.069 173.177 174.600 -0.590 0.000 1.083 236 S CA -0.575 57.378 58.200 -0.412 0.000 0.995 236 S CB 1.516 64.636 63.200 -0.134 0.000 1.058 236 S HN 0.274 nan 8.310 nan 0.000 0.488 237 Y N 1.738 122.111 120.300 0.121 0.000 2.567 237 Y HA 0.667 5.217 4.550 -0.001 0.000 0.333 237 Y C 0.588 176.568 175.900 0.134 0.000 1.106 237 Y CA -0.983 57.211 58.100 0.157 0.000 1.157 237 Y CB 1.223 39.745 38.460 0.102 0.000 1.277 237 Y HN 0.764 nan 8.280 nan 0.000 0.490 238 N N -1.552 117.333 118.700 0.308 0.000 3.039 238 N HA 0.262 5.001 4.740 -0.002 0.000 0.257 238 N C 0.382 176.002 175.510 0.183 0.000 1.497 238 N CA -0.103 53.081 53.050 0.224 0.000 0.861 238 N CB 0.400 39.035 38.487 0.246 0.000 1.479 238 N HN 0.614 nan 8.380 nan 0.000 0.547 239 E N -0.016 120.228 120.200 0.073 0.000 2.147 239 E HA -0.209 4.140 4.350 -0.002 0.000 0.199 239 E C 1.246 177.798 176.600 -0.081 0.000 1.005 239 E CA 1.972 58.329 56.400 -0.071 0.000 0.810 239 E CB -1.354 28.214 29.700 -0.219 0.000 0.736 239 E HN 0.618 nan 8.360 nan 0.000 0.460 240 Y N -2.141 118.229 120.300 0.118 0.000 2.286 240 Y HA 0.269 4.818 4.550 -0.002 0.000 0.293 240 Y C 1.047 177.095 175.900 0.247 0.000 1.124 240 Y CA 0.835 59.024 58.100 0.148 0.000 1.178 240 Y CB 0.382 38.922 38.460 0.133 0.000 1.010 240 Y HN 0.305 nan 8.280 nan 0.000 0.536 241 F N 1.729 121.822 119.950 0.238 0.000 2.686 241 F HA 0.475 5.001 4.527 -0.001 0.000 0.365 241 F C -2.985 172.976 175.800 0.268 0.000 1.196 241 F CA -3.527 54.600 58.000 0.212 0.000 1.198 241 F CB 0.703 39.811 39.000 0.182 0.000 1.454 241 F HN -0.240 nan 8.300 nan 0.000 0.539 242 P HA 0.233 nan 4.420 nan 0.000 0.274 242 P C 0.576 177.739 177.300 -0.228 0.000 1.231 242 P CA 0.296 63.394 63.100 -0.003 0.000 0.790 242 P CB 0.650 32.307 31.700 -0.071 0.000 0.951 243 E N 0.585 120.481 120.200 -0.507 0.000 2.501 243 E HA -0.156 4.193 4.350 -0.002 0.000 0.203 243 E C 1.603 177.904 176.600 -0.498 0.000 1.072 243 E CA 1.606 57.390 56.400 -1.026 0.000 0.885 243 E CB -1.549 27.589 29.700 -0.937 0.000 0.813 243 E HN 0.438 nan 8.360 nan 0.000 0.556 244 T N 0.517 114.878 114.554 -0.322 0.000 2.995 244 T HA -0.019 4.330 4.350 -0.002 0.000 0.269 244 T C 1.380 175.943 174.700 -0.228 0.000 1.091 244 T CA 1.264 63.230 62.100 -0.223 0.000 1.128 244 T CB -0.272 68.503 68.868 -0.154 0.000 0.891 244 T HN 0.743 nan 8.240 nan 0.000 0.492 245 T N 0.686 115.064 114.554 -0.293 0.000 2.889 245 T HA 0.421 4.770 4.350 -0.002 0.000 0.291 245 T C 0.138 174.708 174.700 -0.216 0.000 0.995 245 T CA -0.782 61.157 62.100 -0.270 0.000 1.092 245 T CB 1.026 69.648 68.868 -0.410 0.000 0.954 245 T HN -0.007 nan 8.240 nan 0.000 0.506 246 S N 2.207 117.817 115.700 -0.150 0.000 2.549 246 S HA 0.227 4.696 4.470 -0.002 0.000 0.286 246 S C 0.084 174.689 174.600 0.009 0.000 1.314 246 S CA -0.424 57.679 58.200 -0.160 0.000 1.062 246 S CB -0.872 62.270 63.200 -0.096 0.000 0.865 246 S HN 0.779 nan 8.310 nan 0.000 0.498 247 F N -0.648 119.305 119.950 0.005 0.000 3.067 247 F HA -0.307 4.220 4.527 0.000 0.000 0.279 247 F C 1.937 177.807 175.800 0.117 0.000 0.945 247 F CA 0.682 58.719 58.000 0.062 0.000 0.948 247 F CB -2.357 36.681 39.000 0.064 0.000 0.898 247 F HN 0.792 nan 8.300 nan 0.000 0.746 248 K N 0.507 121.030 120.400 0.204 0.000 2.077 248 K HA -0.213 4.106 4.320 -0.002 0.000 0.213 248 K C 1.595 178.444 176.600 0.416 0.000 1.051 248 K CA 2.390 58.861 56.287 0.307 0.000 0.929 248 K CB -0.878 31.762 32.500 0.234 0.000 0.715 248 K HN 0.621 nan 8.250 nan 0.000 0.451 249 I N 0.120 120.862 120.570 0.287 0.000 2.286 249 I HA -0.160 4.009 4.170 -0.002 0.000 0.245 249 I C 2.337 178.543 176.117 0.148 0.000 1.104 249 I CA 0.683 62.103 61.300 0.201 0.000 1.397 249 I CB -0.169 37.925 38.000 0.157 0.000 1.072 249 I HN 0.209 nan 8.210 nan 0.000 0.417 250 I N 0.998 121.690 120.570 0.204 0.000 2.226 250 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 250 I C 2.621 178.833 176.117 0.159 0.000 1.100 250 I CA 1.603 62.972 61.300 0.116 0.000 1.374 250 I CB -1.308 36.757 38.000 0.107 0.000 1.057 250 I HN 0.277 nan 8.210 nan 0.000 0.413 251 R N -0.064 120.585 120.500 0.248 0.000 2.096 251 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 251 R C 2.221 178.609 176.300 0.148 0.000 1.127 251 R CA 1.738 57.989 56.100 0.252 0.000 0.968 251 R CB -0.699 29.848 30.300 0.411 0.000 0.861 251 R HN 0.358 nan 8.270 nan 0.000 0.440 252 T N 1.754 116.381 114.554 0.121 0.000 2.770 252 T HA -0.022 4.327 4.350 -0.002 0.000 0.263 252 T C 1.968 176.656 174.700 -0.020 0.000 1.039 252 T CA 0.885 62.980 62.100 -0.008 0.000 1.142 252 T CB -0.112 68.750 68.868 -0.010 0.000 0.868 252 T HN 0.109 nan 8.240 nan 0.000 0.435 253 L N 0.860 122.076 121.223 -0.012 0.000 2.042 253 L HA -0.124 4.215 4.340 -0.002 0.000 0.210 253 L C 3.050 179.960 176.870 0.067 0.000 1.076 253 L CA 1.215 56.023 54.840 -0.052 0.000 0.749 253 L CB -0.730 41.169 42.059 -0.267 0.000 0.893 253 L HN 0.247 nan 8.230 nan 0.000 0.432 254 A N 0.106 123.062 122.820 0.227 0.000 1.883 254 A HA -0.238 4.080 4.320 -0.002 0.000 0.217 254 A C 2.293 179.870 177.584 -0.011 0.000 1.186 254 A CA 1.632 53.774 52.037 0.174 0.000 0.624 254 A CB -0.814 18.362 19.000 0.294 0.000 0.822 254 A HN 0.361 nan 8.150 nan 0.000 0.444 255 L N 0.016 121.225 121.223 -0.024 0.000 1.990 255 L HA -0.215 4.124 4.340 -0.002 0.000 0.213 255 L C 2.417 179.209 176.870 -0.129 0.000 1.072 255 L CA 2.384 57.173 54.840 -0.085 0.000 0.755 255 L CB -0.866 41.124 42.059 -0.115 0.000 0.889 255 L HN 0.501 nan 8.230 nan 0.000 0.432 256 I N -0.621 119.877 120.570 -0.121 0.000 2.099 256 I HA -0.401 3.768 4.170 -0.002 0.000 0.239 256 I C 2.812 178.835 176.117 -0.158 0.000 1.066 256 I CA 1.694 62.923 61.300 -0.120 0.000 1.324 256 I CB -0.594 37.343 38.000 -0.104 0.000 1.037 256 I HN 0.375 nan 8.210 nan 0.000 0.401 257 C N 0.952 120.110 119.300 -0.238 0.000 2.429 257 C HA -0.095 4.364 4.460 -0.002 0.000 0.277 257 C C 2.986 177.696 174.990 -0.466 0.000 1.262 257 C CA 0.980 59.819 59.018 -0.299 0.000 1.733 257 C CB -1.768 25.647 27.740 -0.541 0.000 2.010 257 C HN 0.707 nan 8.230 nan 0.000 0.483 258 G N 0.329 108.750 108.800 -0.632 0.000 2.446 258 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 258 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 258 G C 1.807 176.326 174.900 -0.635 0.000 1.168 258 G CA 1.279 45.710 45.100 -1.115 0.000 0.771 258 G HN 0.548 nan 8.290 nan 0.000 0.551 259 S N -0.365 115.136 115.700 -0.332 0.000 2.370 259 S HA -0.170 4.299 4.470 -0.002 0.000 0.226 259 S C 1.954 176.447 174.600 -0.178 0.000 1.033 259 S CA 1.369 59.441 58.200 -0.212 0.000 1.011 259 S CB -0.451 62.669 63.200 -0.133 0.000 0.852 259 S HN 0.568 nan 8.310 nan 0.000 0.457 260 Y N 2.117 122.254 120.300 -0.272 0.000 2.242 260 Y HA 0.009 4.558 4.550 -0.002 0.000 0.291 260 Y C 2.320 178.091 175.900 -0.216 0.000 1.137 260 Y CA 1.168 59.149 58.100 -0.198 0.000 1.181 260 Y CB -0.747 37.622 38.460 -0.151 0.000 0.989 260 Y HN 0.233 nan 8.280 nan 0.000 0.527 261 G N -0.154 108.547 108.800 -0.166 0.000 2.422 261 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.218 261 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.218 261 G C 1.639 176.378 174.900 -0.268 0.000 1.140 261 G CA 0.633 45.602 45.100 -0.219 0.000 0.775 261 G HN 0.545 nan 8.290 nan 0.000 0.545 262 A N 0.162 122.797 122.820 -0.308 0.000 2.206 262 A HA 0.176 4.494 4.320 -0.002 0.000 0.211 262 A C 1.274 178.693 177.584 -0.276 0.000 1.158 262 A CA 0.672 52.542 52.037 -0.279 0.000 0.761 262 A CB -0.232 18.611 19.000 -0.263 0.000 0.801 262 A HN 0.305 nan 8.150 nan 0.000 0.473 263 N N -1.425 117.104 118.700 -0.285 0.000 2.738 263 N HA -0.151 4.587 4.740 -0.002 0.000 0.249 263 N C 0.478 175.882 175.510 -0.177 0.000 1.047 263 N CA 1.124 54.020 53.050 -0.257 0.000 0.707 263 N CB -1.638 36.716 38.487 -0.221 0.000 0.937 263 N HN 1.041 nan 8.380 nan 0.000 0.545 264 V N -3.648 116.171 119.914 -0.159 0.000 3.330 264 V HA 0.239 4.358 4.120 -0.002 0.000 0.309 264 V C 1.680 177.726 176.094 -0.080 0.000 1.481 264 V CA -0.074 62.164 62.300 -0.103 0.000 1.068 264 V CB 0.298 32.058 31.823 -0.105 0.000 0.935 264 V HN 0.144 nan 8.190 nan 0.000 0.453 265 L N 2.849 124.023 121.223 -0.082 0.000 1.976 265 L HA -0.048 4.291 4.340 -0.002 0.000 0.209 265 L C 2.657 179.515 176.870 -0.020 0.000 1.071 265 L CA 2.925 57.744 54.840 -0.034 0.000 0.746 265 L CB -0.685 41.396 42.059 0.038 0.000 0.890 265 L HN 0.707 nan 8.230 nan 0.000 0.432 266 E N -1.558 118.630 120.200 -0.020 0.000 2.401 266 E HA -0.236 4.112 4.350 -0.002 0.000 0.199 266 E C 1.553 178.148 176.600 -0.008 0.000 1.023 266 E CA 0.983 57.380 56.400 -0.005 0.000 0.859 266 E CB -0.499 29.199 29.700 -0.004 0.000 0.780 266 E HN 0.485 nan 8.360 nan 0.000 0.523 267 N N 1.142 119.833 118.700 -0.015 0.000 2.091 267 N HA -0.190 4.549 4.740 -0.002 0.000 0.193 267 N C 1.967 177.470 175.510 -0.012 0.000 1.021 267 N CA 2.129 55.172 53.050 -0.011 0.000 0.862 267 N CB -0.412 38.066 38.487 -0.015 0.000 1.018 267 N HN 0.446 nan 8.380 nan 0.000 0.429 268 V N -1.958 117.945 119.914 -0.019 0.000 3.541 268 V HA 0.168 4.287 4.120 -0.002 0.000 0.267 268 V C 1.297 177.383 176.094 -0.014 0.000 1.213 268 V CA 0.784 63.072 62.300 -0.021 0.000 1.149 268 V CB -0.556 31.248 31.823 -0.033 0.000 0.822 268 V HN 0.150 nan 8.190 nan 0.000 0.462 269 L N -0.059 121.161 121.223 -0.006 0.000 2.693 269 L HA 0.197 4.536 4.340 -0.002 0.000 0.235 269 L C 2.233 179.108 176.870 0.008 0.000 1.127 269 L CA 0.455 55.296 54.840 0.001 0.000 0.914 269 L CB -0.441 41.623 42.059 0.008 0.000 1.193 269 L HN 0.195 nan 8.230 nan 0.000 0.502 270 T N -0.616 113.942 114.554 0.006 0.000 2.684 270 T HA -0.177 4.171 4.350 -0.002 0.000 0.267 270 T C 1.935 176.645 174.700 0.016 0.000 1.036 270 T CA 2.198 64.306 62.100 0.012 0.000 1.148 270 T CB -0.299 68.573 68.868 0.006 0.000 0.863 270 T HN 0.323 nan 8.240 nan 0.000 0.436 271 T N 2.348 116.908 114.554 0.009 0.000 2.833 271 T HA 0.068 4.417 4.350 -0.002 0.000 0.269 271 T C 0.951 175.659 174.700 0.013 0.000 1.054 271 T CA 0.396 62.501 62.100 0.010 0.000 1.135 271 T CB -0.661 68.208 68.868 0.002 0.000 0.869 271 T HN 0.289 nan 8.240 nan 0.000 0.466 272 L N 2.164 123.392 121.223 0.009 0.000 2.543 272 L HA 0.022 4.360 4.340 -0.002 0.000 0.285 272 L C 1.065 177.942 176.870 0.012 0.000 1.236 272 L CA -0.264 54.578 54.840 0.003 0.000 0.871 272 L CB 0.108 42.167 42.059 -0.001 0.000 1.121 272 L HN 0.241 nan 8.230 nan 0.000 0.501 273 E N 2.247 122.437 120.200 -0.017 0.000 2.568 273 E HA -0.185 4.164 4.350 -0.002 0.000 0.262 273 E C 0.573 177.134 176.600 -0.065 0.000 0.961 273 E CA 0.199 56.567 56.400 -0.053 0.000 0.945 273 E CB 0.568 30.197 29.700 -0.120 0.000 0.924 273 E HN 0.504 nan 8.360 nan 0.000 0.467 274 Y N 3.438 123.738 120.300 -0.000 0.000 2.384 274 Y HA -0.215 4.334 4.550 -0.002 0.000 0.289 274 Y C 1.821 177.723 175.900 0.003 0.000 1.152 274 Y CA 1.497 59.598 58.100 0.001 0.000 1.258 274 Y CB -0.274 38.186 38.460 0.001 0.000 0.979 274 Y HN 0.623 nan 8.280 nan 0.000 0.549 275 E N 1.525 121.489 120.200 -0.395 0.000 2.072 275 E HA -0.143 4.205 4.350 -0.002 0.000 0.190 275 E C 1.764 178.323 176.600 -0.069 0.000 0.982 275 E CA 1.519 57.810 56.400 -0.181 0.000 0.803 275 E CB -0.276 29.261 29.700 -0.272 0.000 0.755 275 E HN 0.478 nan 8.360 nan 0.000 0.453 276 K N 0.155 120.504 120.400 -0.085 0.000 2.097 276 K HA -0.113 4.206 4.320 -0.002 0.000 0.206 276 K C 2.349 178.945 176.600 -0.007 0.000 1.049 276 K CA 1.484 57.747 56.287 -0.041 0.000 0.933 276 K CB -0.172 32.301 32.500 -0.045 0.000 0.717 276 K HN 0.070 nan 8.250 nan 0.000 0.442 277 R N 1.298 121.804 120.500 0.010 0.000 2.070 277 R HA -0.169 4.169 4.340 -0.002 0.000 0.233 277 R C 1.772 178.101 176.300 0.049 0.000 1.137 277 R CA 2.148 58.270 56.100 0.037 0.000 0.945 277 R CB -0.307 30.031 30.300 0.064 0.000 0.845 277 R HN 0.118 nan 8.270 nan 0.000 0.430 278 D N -0.153 120.288 120.400 0.068 0.000 2.117 278 D HA -0.154 4.484 4.640 -0.002 0.000 0.197 278 D C 1.722 178.053 176.300 0.052 0.000 0.987 278 D CA 1.305 55.349 54.000 0.073 0.000 0.829 278 D CB 0.141 41.004 40.800 0.104 0.000 0.961 278 D HN 0.144 nan 8.370 nan 0.000 0.460 279 K N -0.220 120.200 120.400 0.034 0.000 2.044 279 K HA -0.196 4.123 4.320 -0.002 0.000 0.210 279 K C 2.087 178.699 176.600 0.020 0.000 1.049 279 K CA 1.225 57.526 56.287 0.022 0.000 0.927 279 K CB -0.222 32.282 32.500 0.007 0.000 0.713 279 K HN 0.145 nan 8.250 nan 0.000 0.443 280 A N 1.250 124.081 122.820 0.019 0.000 1.892 280 A HA -0.206 4.112 4.320 -0.002 0.000 0.218 280 A C 2.082 179.682 177.584 0.027 0.000 1.188 280 A CA 1.761 53.808 52.037 0.016 0.000 0.631 280 A CB -0.661 18.347 19.000 0.013 0.000 0.822 280 A HN 0.308 nan 8.150 nan 0.000 0.447 281 I N 0.560 121.160 120.570 0.049 0.000 2.202 281 I HA -0.239 3.930 4.170 -0.002 0.000 0.242 281 I C 2.698 178.849 176.117 0.058 0.000 1.091 281 I CA 1.630 62.980 61.300 0.084 0.000 1.368 281 I CB -0.301 37.764 38.000 0.108 0.000 1.058 281 I HN 0.402 nan 8.210 nan 0.000 0.410 282 S N 0.553 116.280 115.700 0.045 0.000 2.428 282 S HA -0.148 4.321 4.470 -0.002 0.000 0.230 282 S C 1.946 176.549 174.600 0.005 0.000 1.014 282 S CA 0.750 58.967 58.200 0.028 0.000 0.957 282 S CB -0.377 62.844 63.200 0.036 0.000 0.784 282 S HN 0.325 nan 8.310 nan 0.000 0.499 283 R N 2.370 122.873 120.500 0.004 0.000 2.073 283 R HA 0.183 4.522 4.340 -0.002 0.000 0.229 283 R C 2.330 178.614 176.300 -0.026 0.000 1.120 283 R CA 1.366 57.465 56.100 -0.001 0.000 0.967 283 R CB -1.093 29.209 30.300 0.003 0.000 0.862 283 R HN 0.361 nan 8.270 nan 0.000 0.436 284 A N 0.784 123.574 122.820 -0.049 0.000 1.948 284 A HA -0.224 4.095 4.320 -0.002 0.000 0.220 284 A C 1.927 179.376 177.584 -0.224 0.000 1.177 284 A CA 1.948 53.913 52.037 -0.119 0.000 0.636 284 A CB -0.546 18.396 19.000 -0.097 0.000 0.815 284 A HN 0.585 nan 8.150 nan 0.000 0.449 285 E N -0.528 119.548 120.200 -0.205 0.000 2.152 285 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 285 E C 1.968 178.525 176.600 -0.070 0.000 0.983 285 E CA 0.946 57.219 56.400 -0.211 0.000 0.818 285 E CB -0.124 29.512 29.700 -0.108 0.000 0.758 285 E HN 0.734 nan 8.360 nan 0.000 0.467 286 E N 0.899 121.087 120.200 -0.020 0.000 2.012 286 E HA -0.205 4.144 4.350 -0.002 0.000 0.197 286 E C 2.182 178.834 176.600 0.087 0.000 1.007 286 E CA 1.017 57.437 56.400 0.034 0.000 0.816 286 E CB -0.193 29.531 29.700 0.040 0.000 0.762 286 E HN 0.208 nan 8.360 nan 0.000 0.451 287 I N 0.756 121.379 120.570 0.089 0.000 2.181 287 I HA -0.362 3.807 4.170 -0.002 0.000 0.247 287 I C 2.657 178.929 176.117 0.258 0.000 1.081 287 I CA 1.285 62.690 61.300 0.175 0.000 1.340 287 I CB -0.213 37.789 38.000 0.002 0.000 1.036 287 I HN 0.225 nan 8.210 nan 0.000 0.417 288 M N 0.737 120.397 119.600 0.101 0.000 2.108 288 M HA -0.182 4.297 4.480 -0.002 0.000 0.261 288 M C 2.131 178.562 176.300 0.218 0.000 1.066 288 M CA 2.352 57.727 55.300 0.125 0.000 1.107 288 M CB -0.342 32.195 32.600 -0.104 0.000 1.356 288 M HN 0.211 nan 8.290 nan 0.000 0.406 289 A N -1.148 121.763 122.820 0.152 0.000 1.975 289 A HA -0.103 4.216 4.320 -0.002 0.000 0.215 289 A C 2.104 179.784 177.584 0.160 0.000 1.170 289 A CA 1.289 53.411 52.037 0.143 0.000 0.656 289 A CB -0.717 18.337 19.000 0.090 0.000 0.821 289 A HN 0.678 nan 8.150 nan 0.000 0.449 290 Q N -1.711 118.203 119.800 0.191 0.000 2.124 290 Q HA -0.111 4.228 4.340 -0.002 0.000 0.202 290 Q C 0.519 176.490 176.000 -0.047 0.000 0.977 290 Q CA 1.484 57.337 55.803 0.083 0.000 0.850 290 Q CB -0.068 28.762 28.738 0.153 0.000 0.901 290 Q HN 0.682 nan 8.270 nan 0.000 0.429 291 F N -1.196 118.786 119.950 0.053 0.000 2.661 291 F HA 0.162 4.688 4.527 -0.003 0.000 0.306 291 F C 0.881 176.762 175.800 0.135 0.000 1.094 291 F CA -0.169 57.797 58.000 -0.057 0.000 1.254 291 F CB 1.007 39.754 39.000 -0.421 0.000 1.040 291 F HN -0.050 nan 8.300 nan 0.000 0.562 292 S N -0.184 115.722 115.700 0.343 0.000 2.537 292 S HA 0.382 4.851 4.470 -0.002 0.000 0.246 292 S C -0.116 174.614 174.600 0.215 0.000 1.036 292 S CA -0.573 57.807 58.200 0.301 0.000 1.041 292 S CB -0.677 62.702 63.200 0.299 0.000 0.799 292 S HN 0.423 nan 8.310 nan 0.000 0.456 293 Q N -0.109 119.823 119.800 0.219 0.000 2.379 293 Q HA 0.647 4.986 4.340 -0.002 0.000 0.278 293 Q C -1.870 174.229 176.000 0.164 0.000 1.068 293 Q CA -1.048 54.846 55.803 0.152 0.000 0.816 293 Q CB 1.388 30.178 28.738 0.087 0.000 1.387 293 Q HN 0.295 nan 8.270 nan 0.000 0.413 294 Y N 1.086 121.340 120.300 -0.076 0.000 2.425 294 Y HA 0.564 5.113 4.550 -0.002 0.000 0.344 294 Y C -2.473 173.331 175.900 -0.160 0.000 0.969 294 Y CA -1.996 55.971 58.100 -0.221 0.000 1.052 294 Y CB 1.675 39.964 38.460 -0.285 0.000 1.215 294 Y HN 0.644 nan 8.280 nan 0.000 0.451 295 P HA 0.209 nan 4.420 nan 0.000 0.272 295 P C -1.129 175.764 177.300 -0.678 0.000 1.240 295 P CA -0.104 62.177 63.100 -1.364 0.000 0.791 295 P CB 0.482 31.656 31.700 -0.878 0.000 0.978 296 F N 0.212 119.867 119.950 -0.493 0.000 2.578 296 F HA -0.024 4.502 4.527 -0.003 0.000 0.376 296 F C 1.476 177.060 175.800 -0.359 0.000 1.085 296 F CA -0.275 57.486 58.000 -0.397 0.000 1.260 296 F CB 0.210 38.932 39.000 -0.464 0.000 1.095 296 F HN 0.253 nan 8.300 nan 0.000 0.573 297 D N 5.553 125.876 120.400 -0.127 0.000 2.489 297 D HA 0.053 4.692 4.640 -0.002 0.000 0.237 297 D C 0.523 176.736 176.300 -0.146 0.000 1.212 297 D CA 0.307 54.233 54.000 -0.124 0.000 1.058 297 D CB 0.120 40.868 40.800 -0.087 0.000 1.098 297 D HN 0.489 nan 8.370 nan 0.000 0.509 298 L N 1.673 122.834 121.223 -0.103 0.000 2.685 298 L HA 0.162 4.500 4.340 -0.002 0.000 0.233 298 L C 1.935 178.791 176.870 -0.024 0.000 1.173 298 L CA 0.075 54.876 54.840 -0.065 0.000 0.961 298 L CB -0.068 41.979 42.059 -0.019 0.000 1.217 298 L HN 0.299 nan 8.230 nan 0.000 0.478 299 E N 0.283 120.466 120.200 -0.029 0.000 2.434 299 E HA 0.160 4.508 4.350 -0.002 0.000 0.207 299 E C 1.176 177.772 176.600 -0.007 0.000 0.929 299 E CA 0.558 56.950 56.400 -0.014 0.000 1.001 299 E CB 0.148 29.837 29.700 -0.019 0.000 1.016 299 E HN 0.360 nan 8.360 nan 0.000 0.502 300 K N 1.374 121.767 120.400 -0.011 0.000 2.338 300 K HA 0.616 4.934 4.320 -0.002 0.000 0.290 300 K C 0.300 176.908 176.600 0.013 0.000 1.069 300 K CA 0.366 56.653 56.287 0.000 0.000 0.941 300 K CB -0.828 31.671 32.500 -0.002 0.000 1.023 300 K HN 0.777 nan 8.250 nan 0.000 0.477 301 E N 0.753 120.962 120.200 0.016 0.000 2.312 301 E HA 0.557 4.906 4.350 -0.002 0.000 0.259 301 E C 0.309 176.924 176.600 0.025 0.000 1.122 301 E CA -0.023 56.391 56.400 0.023 0.000 0.922 301 E CB 1.103 30.816 29.700 0.020 0.000 1.109 301 E HN 0.816 nan 8.360 nan 0.000 0.442 302 T N -1.037 113.534 114.554 0.028 0.000 2.824 302 T HA 0.495 4.844 4.350 -0.002 0.000 0.280 302 T C 0.702 175.415 174.700 0.021 0.000 0.995 302 T CA 0.567 62.683 62.100 0.027 0.000 1.009 302 T CB 0.915 69.802 68.868 0.032 0.000 0.955 302 T HN 0.714 nan 8.240 nan 0.000 0.452 303 E N 4.076 124.287 120.200 0.019 0.000 2.437 303 E HA 0.282 4.631 4.350 -0.002 0.000 0.189 303 E C 1.472 178.081 176.600 0.015 0.000 1.054 303 E CA 0.133 56.542 56.400 0.016 0.000 0.874 303 E CB -0.503 29.206 29.700 0.015 0.000 1.011 303 E HN 0.812 nan 8.360 nan 0.000 0.474 304 L N -0.967 120.265 121.223 0.016 0.000 2.607 304 L HA 0.321 4.660 4.340 -0.002 0.000 0.228 304 L C 1.714 178.590 176.870 0.010 0.000 1.123 304 L CA 0.224 55.072 54.840 0.013 0.000 0.890 304 L CB 0.316 42.384 42.059 0.014 0.000 1.103 304 L HN 0.436 nan 8.230 nan 0.000 0.468 305 G N 1.478 110.285 108.800 0.012 0.000 2.393 305 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.299 305 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.299 305 G C -0.303 174.602 174.900 0.008 0.000 0.990 305 G CA 0.299 45.405 45.100 0.010 0.000 1.118 305 G HN 0.153 nan 8.290 nan 0.000 0.513 306 V N 0.038 119.959 119.914 0.011 0.000 2.808 306 V HA 0.668 4.787 4.120 -0.002 0.000 0.308 306 V C 0.984 177.087 176.094 0.014 0.000 1.099 306 V CA 0.211 62.516 62.300 0.009 0.000 0.920 306 V CB 1.905 33.731 31.823 0.006 0.000 1.014 306 V HN 1.992 nan 8.190 nan 0.000 0.425 307 S N 1.788 117.496 115.700 0.014 0.000 3.410 307 S HA -0.168 4.301 4.470 -0.002 0.000 0.369 307 S C 0.838 175.456 174.600 0.030 0.000 0.961 307 S CA 0.784 58.997 58.200 0.021 0.000 1.248 307 S CB -1.899 61.311 63.200 0.017 0.000 0.914 307 S HN 1.363 nan 8.310 nan 0.000 0.497 308 V N 0.187 120.117 119.914 0.027 0.000 2.626 308 V HA -0.192 3.927 4.120 -0.002 0.000 0.252 308 V C 2.291 178.407 176.094 0.037 0.000 1.067 308 V CA 1.864 64.182 62.300 0.030 0.000 1.081 308 V CB -1.437 30.399 31.823 0.023 0.000 0.686 308 V HN 1.052 nan 8.190 nan 0.000 0.468 309 N N 0.181 118.905 118.700 0.039 0.000 2.398 309 N HA 0.020 4.759 4.740 -0.002 0.000 0.188 309 N C 1.770 177.316 175.510 0.060 0.000 1.122 309 N CA -0.056 53.022 53.050 0.046 0.000 0.866 309 N CB -0.037 38.475 38.487 0.042 0.000 0.970 309 N HN 0.361 nan 8.380 nan 0.000 0.462 310 L N 1.235 122.498 121.223 0.066 0.000 1.978 310 L HA -0.279 4.060 4.340 -0.002 0.000 0.218 310 L C 1.278 178.219 176.870 0.118 0.000 1.075 310 L CA 2.067 56.959 54.840 0.088 0.000 0.767 310 L CB -1.083 41.029 42.059 0.088 0.000 0.890 310 L HN 0.299 nan 8.230 nan 0.000 0.434 311 N N 0.766 119.534 118.700 0.114 0.000 2.027 311 N HA -0.270 4.468 4.740 -0.002 0.000 0.200 311 N C 1.972 177.534 175.510 0.087 0.000 1.042 311 N CA 2.813 55.923 53.050 0.101 0.000 0.871 311 N CB -0.876 37.650 38.487 0.064 0.000 1.063 311 N HN 0.443 nan 8.380 nan 0.000 0.438 312 K N 1.746 122.187 120.400 0.068 0.000 2.089 312 K HA -0.177 4.142 4.320 -0.002 0.000 0.210 312 K C 1.960 178.604 176.600 0.074 0.000 1.048 312 K CA 1.770 58.093 56.287 0.061 0.000 0.926 312 K CB -0.759 31.771 32.500 0.049 0.000 0.714 312 K HN 0.353 nan 8.250 nan 0.000 0.448 313 E N 0.090 120.341 120.200 0.085 0.000 2.112 313 E HA -0.048 4.300 4.350 -0.002 0.000 0.190 313 E C 2.231 178.902 176.600 0.118 0.000 0.979 313 E CA 1.171 57.627 56.400 0.093 0.000 0.814 313 E CB -0.223 29.532 29.700 0.091 0.000 0.762 313 E HN 0.366 nan 8.360 nan 0.000 0.460 314 V N 2.093 122.096 119.914 0.148 0.000 2.307 314 V HA -0.282 3.837 4.120 -0.002 0.000 0.245 314 V C 2.795 179.000 176.094 0.185 0.000 1.045 314 V CA 2.614 65.032 62.300 0.198 0.000 1.024 314 V CB -0.998 30.989 31.823 0.274 0.000 0.651 314 V HN 0.333 nan 8.190 nan 0.000 0.449 315 K N 0.300 120.786 120.400 0.142 0.000 2.034 315 K HA -0.315 4.003 4.320 -0.002 0.000 0.214 315 K C 2.245 178.908 176.600 0.106 0.000 1.051 315 K CA 2.849 59.205 56.287 0.116 0.000 0.931 315 K CB -1.581 30.965 32.500 0.077 0.000 0.715 315 K HN 0.691 nan 8.250 nan 0.000 0.446 316 E N 0.853 121.105 120.200 0.087 0.000 2.070 316 E HA -0.278 4.071 4.350 -0.002 0.000 0.197 316 E C 1.988 178.630 176.600 0.071 0.000 1.004 316 E CA 1.958 58.398 56.400 0.067 0.000 0.805 316 E CB -0.753 28.979 29.700 0.053 0.000 0.744 316 E HN 0.880 nan 8.360 nan 0.000 0.451 317 E N -0.316 119.943 120.200 0.097 0.000 2.118 317 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 317 E C 2.176 178.846 176.600 0.118 0.000 0.992 317 E CA 1.442 57.897 56.400 0.092 0.000 0.804 317 E CB -0.244 29.547 29.700 0.152 0.000 0.741 317 E HN 0.674 nan 8.360 nan 0.000 0.458 318 I N 0.387 121.078 120.570 0.202 0.000 2.480 318 I HA -0.116 4.053 4.170 -0.002 0.000 0.251 318 I C 2.881 179.093 176.117 0.158 0.000 1.124 318 I CA 1.037 62.492 61.300 0.259 0.000 1.444 318 I CB -0.793 37.390 38.000 0.304 0.000 1.098 318 I HN 0.225 nan 8.210 nan 0.000 0.428 319 E N 1.845 122.108 120.200 0.105 0.000 2.023 319 E HA -0.195 4.154 4.350 -0.002 0.000 0.196 319 E C 0.963 177.589 176.600 0.043 0.000 1.003 319 E CA 1.324 57.763 56.400 0.065 0.000 0.809 319 E CB -1.336 28.392 29.700 0.048 0.000 0.755 319 E HN 0.641 nan 8.360 nan 0.000 0.449 320 N N 0.091 118.806 118.700 0.024 0.000 2.416 320 N HA 0.203 4.942 4.740 -0.002 0.000 0.246 320 N C 0.003 175.506 175.510 -0.010 0.000 1.260 320 N CA 0.628 53.675 53.050 -0.006 0.000 0.897 320 N CB 0.243 38.710 38.487 -0.034 0.000 1.110 320 N HN 0.573 nan 8.380 nan 0.000 0.439 321 N N -0.855 117.833 118.700 -0.020 0.000 2.746 321 N HA -0.136 4.603 4.740 -0.002 0.000 0.250 321 N C -2.682 172.920 175.510 0.153 0.000 1.055 321 N CA -0.513 52.545 53.050 0.015 0.000 0.699 321 N CB -0.189 38.163 38.487 -0.225 0.000 0.919 321 N HN 0.386 nan 8.380 nan 0.000 0.548 322 P HA 0.352 nan 4.420 nan 0.000 0.279 322 P C 1.027 178.267 177.300 -0.101 0.000 1.276 322 P CA 1.043 64.175 63.100 0.054 0.000 0.801 322 P CB 0.851 32.563 31.700 0.019 0.000 1.127 323 G N -0.423 108.297 108.800 -0.134 0.000 2.213 323 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.236 323 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.236 323 G C 0.254 174.912 174.900 -0.404 0.000 0.991 323 G CA 0.174 45.093 45.100 -0.302 0.000 0.629 323 G HN 0.683 nan 8.290 nan 0.000 0.517 324 H N 0.314 119.458 119.070 0.123 0.000 2.503 324 H HA 0.436 4.990 4.556 -0.003 0.000 0.296 324 H C 1.423 176.776 175.328 0.042 0.000 1.097 324 H CA 0.056 56.163 56.048 0.097 0.000 1.055 324 H CB 0.397 30.264 29.762 0.175 0.000 1.580 324 H HN 0.247 nan 8.280 nan 0.000 0.546 325 D N 0.813 121.274 120.400 0.100 0.000 2.133 325 D HA -0.163 4.476 4.640 -0.002 0.000 0.192 325 D C 1.514 177.780 176.300 -0.056 0.000 1.001 325 D CA 1.244 55.299 54.000 0.092 0.000 0.844 325 D CB 0.114 40.981 40.800 0.112 0.000 0.944 325 D HN 0.420 nan 8.370 nan 0.000 0.447 326 L N -0.185 121.015 121.223 -0.039 0.000 2.552 326 L HA -0.047 4.292 4.340 -0.002 0.000 0.227 326 L C 2.036 178.833 176.870 -0.121 0.000 1.146 326 L CA 0.535 55.323 54.840 -0.087 0.000 0.858 326 L CB -0.050 41.988 42.059 -0.035 0.000 0.969 326 L HN 0.045 nan 8.230 nan 0.000 0.451 327 Q N -0.567 119.180 119.800 -0.090 0.000 2.200 327 Q HA 0.019 4.358 4.340 -0.002 0.000 0.197 327 Q C 2.304 178.175 176.000 -0.216 0.000 0.953 327 Q CA 0.633 56.372 55.803 -0.107 0.000 0.851 327 Q CB 0.117 28.843 28.738 -0.020 0.000 0.938 327 Q HN 0.370 nan 8.270 nan 0.000 0.488 328 L N 0.961 122.032 121.223 -0.253 0.000 2.021 328 L HA -0.288 4.050 4.340 -0.002 0.000 0.215 328 L C 2.435 178.960 176.870 -0.575 0.000 1.074 328 L CA 1.726 56.376 54.840 -0.317 0.000 0.760 328 L CB -0.652 41.309 42.059 -0.164 0.000 0.889 328 L HN 0.405 nan 8.230 nan 0.000 0.433 329 E N 0.285 119.873 120.200 -1.021 0.000 2.086 329 E HA -0.248 4.101 4.350 -0.002 0.000 0.200 329 E C 2.168 178.526 176.600 -0.403 0.000 1.012 329 E CA 2.149 57.942 56.400 -1.012 0.000 0.812 329 E CB 0.021 29.214 29.700 -0.845 0.000 0.743 329 E HN 0.290 nan 8.360 nan 0.000 0.453 330 V N 1.248 121.001 119.914 -0.268 0.000 2.282 330 V HA -0.313 3.805 4.120 -0.002 0.000 0.249 330 V C 2.406 178.438 176.094 -0.103 0.000 1.057 330 V CA 2.044 64.260 62.300 -0.140 0.000 1.032 330 V CB -0.538 31.221 31.823 -0.107 0.000 0.645 330 V HN 0.350 nan 8.190 nan 0.000 0.447 331 I N 0.650 121.151 120.570 -0.115 0.000 2.087 331 I HA -0.340 3.829 4.170 -0.002 0.000 0.240 331 I C 2.739 178.837 176.117 -0.031 0.000 1.054 331 I CA 1.926 63.197 61.300 -0.049 0.000 1.311 331 I CB -0.781 37.169 38.000 -0.084 0.000 1.024 331 I HN 0.318 nan 8.210 nan 0.000 0.402 332 A N 0.938 123.734 122.820 -0.040 0.000 1.948 332 A HA -0.194 4.125 4.320 -0.002 0.000 0.220 332 A C 2.416 180.061 177.584 0.102 0.000 1.177 332 A CA 2.118 54.209 52.037 0.088 0.000 0.636 332 A CB -1.535 17.592 19.000 0.211 0.000 0.815 332 A HN 0.542 nan 8.150 nan 0.000 0.449 333 G N -0.744 108.070 108.800 0.023 0.000 2.418 333 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.217 333 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.217 333 G C 1.514 176.425 174.900 0.019 0.000 1.158 333 G CA 1.271 46.390 45.100 0.031 0.000 0.771 333 G HN 0.343 nan 8.290 nan 0.000 0.545 334 V N 0.220 120.118 119.914 -0.028 0.000 2.323 334 V HA -0.058 4.061 4.120 -0.002 0.000 0.244 334 V C 2.452 178.287 176.094 -0.433 0.000 1.041 334 V CA 1.397 63.564 62.300 -0.222 0.000 1.025 334 V CB -0.694 30.960 31.823 -0.282 0.000 0.656 334 V HN 0.393 nan 8.190 nan 0.000 0.451 335 F N 0.656 120.331 119.950 -0.458 0.000 2.184 335 F HA -0.292 4.234 4.527 -0.002 0.000 0.301 335 F C 2.543 178.327 175.800 -0.027 0.000 1.076 335 F CA 2.035 59.903 58.000 -0.221 0.000 1.295 335 F CB -0.076 38.946 39.000 0.038 0.000 1.026 335 F HN 0.263 nan 8.300 nan 0.000 0.494 336 E N 0.365 120.666 120.200 0.168 0.000 2.072 336 E HA -0.159 4.190 4.350 -0.002 0.000 0.190 336 E C 2.224 178.910 176.600 0.144 0.000 0.982 336 E CA 1.219 57.714 56.400 0.159 0.000 0.803 336 E CB -0.084 29.697 29.700 0.135 0.000 0.755 336 E HN 0.193 nan 8.360 nan 0.000 0.453 337 V N 1.124 121.094 119.914 0.094 0.000 2.282 337 V HA -0.289 3.829 4.120 -0.002 0.000 0.249 337 V C 2.181 178.462 176.094 0.311 0.000 1.057 337 V CA 2.091 64.492 62.300 0.169 0.000 1.032 337 V CB -0.766 31.134 31.823 0.128 0.000 0.645 337 V HN 0.379 nan 8.190 nan 0.000 0.447 338 F N 0.558 120.580 119.950 0.119 0.000 2.065 338 F HA -0.271 4.255 4.527 -0.002 0.000 0.298 338 F C 2.757 178.628 175.800 0.118 0.000 1.112 338 F CA 1.382 59.431 58.000 0.082 0.000 1.212 338 F CB -0.520 38.461 39.000 -0.031 0.000 0.975 338 F HN 0.167 nan 8.300 nan 0.000 0.476 339 S N 0.072 115.964 115.700 0.320 0.000 2.402 339 S HA -0.189 4.280 4.470 -0.002 0.000 0.233 339 S C 1.432 176.145 174.600 0.188 0.000 1.030 339 S CA 1.138 59.478 58.200 0.233 0.000 1.003 339 S CB -0.389 62.924 63.200 0.187 0.000 0.813 339 S HN 0.375 nan 8.310 nan 0.000 0.477 340 R N 0.297 120.900 120.500 0.172 0.000 2.388 340 R HA 0.333 4.672 4.340 -0.002 0.000 0.247 340 R C 1.213 177.561 176.300 0.081 0.000 0.931 340 R CA -0.091 56.080 56.100 0.118 0.000 1.082 340 R CB -0.407 29.957 30.300 0.106 0.000 1.135 340 R HN 0.434 nan 8.270 nan 0.000 0.525 341 M N 1.008 120.666 119.600 0.096 0.000 2.446 341 M HA -0.119 4.359 4.480 -0.002 0.000 0.263 341 M C 0.351 176.622 176.300 -0.047 0.000 1.066 341 M CA 1.627 56.939 55.300 0.021 0.000 1.087 341 M CB -0.241 32.386 32.600 0.046 0.000 1.406 341 M HN 0.098 nan 8.290 nan 0.000 0.459 342 D N 0.318 120.704 120.400 -0.022 0.000 2.265 342 D HA -0.085 4.554 4.640 -0.002 0.000 0.208 342 D C 0.694 176.967 176.300 -0.046 0.000 0.977 342 D CA 0.843 54.820 54.000 -0.038 0.000 0.871 342 D CB 0.022 40.814 40.800 -0.013 0.000 0.925 342 D HN 0.359 nan 8.370 nan 0.000 0.485 343 M N 0.000 119.573 119.600 -0.044 0.000 2.572 343 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 343 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 343 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 343 M HN 0.000 nan 8.290 nan 0.000 0.411