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 2h0a_1_A DATA FIRST_RESID 65 DATA SEQUENCE TVSVLLPFVA TEFYRRLVEG IEGVLLEQRY DLALFPILSL ARLKXXXXXX DATA SEQUENCE XXXYLTDGLI LASYDLTXXX XXXRLPTERP VVLVDAQNPR YDSVYLDNRL DATA SEQUENCE GGRLAGAYLA RFPGPIFAIA VEEEPDRXXX RTVFAERMAG FQEALKEAGR DATA SEQUENCE PFSPDRLYIT RHSQEGGRLA LRHFLEKASP PLNVFAGADQ VALGVLEEAV DATA SEQUENCE RLGLTPGRDV RVLGFDGHPF AEEAGLSTIA QPVEAMGARA AQLLLERMRG DATA SEQUENCE YQGPPREVRF EPVLVERAST GTPPAA 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 65 T HA 0.000 nan 4.350 nan 0.000 0.228 65 T C 0.000 174.615 174.700 -0.141 0.000 1.109 65 T CA 0.000 61.928 62.100 -0.287 0.000 1.349 65 T CB 0.000 68.802 68.868 -0.110 0.000 0.612 66 V N 2.287 122.222 119.914 0.036 0.000 2.680 66 V HA 0.833 4.953 4.120 0.000 0.000 0.309 66 V C -0.400 175.791 176.094 0.160 0.000 1.052 66 V CA -0.588 61.770 62.300 0.096 0.000 0.908 66 V CB 1.649 33.495 31.823 0.038 0.000 1.001 66 V HN 0.590 nan 8.190 nan 0.000 0.431 67 S N 2.364 118.144 115.700 0.132 0.000 2.482 67 S HA 0.773 5.243 4.470 0.000 0.000 0.303 67 S C -0.833 173.761 174.600 -0.011 0.000 1.091 67 S CA -0.537 57.710 58.200 0.078 0.000 1.057 67 S CB 1.575 64.806 63.200 0.051 0.000 1.031 67 S HN 1.122 nan 8.310 nan 0.000 0.485 68 V N 4.949 124.858 119.914 -0.007 0.000 2.448 68 V HA 0.782 4.902 4.120 0.000 0.000 0.295 68 V C -0.764 175.320 176.094 -0.016 0.000 1.025 68 V CA -0.986 61.260 62.300 -0.090 0.000 0.859 68 V CB 1.291 33.127 31.823 0.021 0.000 0.988 68 V HN 0.763 nan 8.190 nan 0.000 0.431 69 L N 4.479 125.663 121.223 -0.064 0.000 2.334 69 L HA 0.733 5.073 4.340 0.000 0.000 0.276 69 L C -0.778 176.129 176.870 0.063 0.000 1.014 69 L CA -1.041 53.806 54.840 0.012 0.000 0.815 69 L CB 1.260 43.318 42.059 -0.001 0.000 1.268 69 L HN 0.749 nan 8.230 nan 0.000 0.428 70 L N 3.664 124.950 121.223 0.104 0.000 2.283 70 L HA 0.572 4.912 4.340 0.000 0.000 0.281 70 L C -2.279 174.655 176.870 0.107 0.000 1.033 70 L CA -1.186 53.732 54.840 0.130 0.000 0.848 70 L CB 1.343 43.474 42.059 0.121 0.000 1.226 70 L HN 0.484 nan 8.230 nan 0.000 0.429 71 P HA 0.551 nan 4.420 nan 0.000 0.351 71 P C -0.547 176.748 177.300 -0.009 0.000 1.234 71 P CA -0.299 62.781 63.100 -0.035 0.000 0.783 71 P CB 1.609 33.256 31.700 -0.089 0.000 1.618 72 F N -2.225 117.484 119.950 -0.402 0.000 1.873 72 F HA 0.074 4.601 4.527 0.000 0.000 0.231 72 F C 1.289 176.959 175.800 -0.218 0.000 1.272 72 F CA 0.345 58.175 58.000 -0.284 0.000 1.232 72 F CB -0.970 37.845 39.000 -0.307 0.000 2.041 72 F HN -0.127 nan 8.300 nan 0.000 0.116 73 V N 2.727 121.868 119.914 -1.289 0.000 2.453 73 V HA 0.001 4.121 4.120 0.000 0.000 0.252 73 V C 1.458 177.317 176.094 -0.393 0.000 1.068 73 V CA 1.699 63.372 62.300 -1.046 0.000 1.070 73 V CB -2.166 29.332 31.823 -0.542 0.000 0.664 73 V HN 1.356 nan 8.190 nan 0.000 0.461 74 A N 0.624 123.325 122.820 -0.199 0.000 2.740 74 A HA -0.093 4.227 4.320 0.000 0.000 0.291 74 A C 0.534 178.178 177.584 0.100 0.000 1.432 74 A CA 0.579 52.611 52.037 -0.008 0.000 0.728 74 A CB -2.161 16.811 19.000 -0.048 0.000 1.091 74 A HN 0.905 nan 8.150 nan 0.000 0.431 75 T N -2.726 112.001 114.554 0.288 0.000 2.938 75 T HA 0.674 5.024 4.350 0.000 0.000 0.285 75 T C 0.797 175.622 174.700 0.208 0.000 1.028 75 T CA 0.218 62.481 62.100 0.272 0.000 1.005 75 T CB 1.513 70.590 68.868 0.348 0.000 1.157 75 T HN 0.669 nan 8.240 nan 0.000 0.550 76 E N -0.181 120.078 120.200 0.098 0.000 2.204 76 E HA -0.083 4.267 4.350 0.000 0.000 0.195 76 E C 1.378 177.941 176.600 -0.062 0.000 0.990 76 E CA 0.976 57.321 56.400 -0.092 0.000 0.821 76 E CB -0.553 28.902 29.700 -0.408 0.000 0.750 76 E HN 0.659 nan 8.360 nan 0.000 0.477 77 F N -0.425 119.474 119.950 -0.085 0.000 2.234 77 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 77 F C 1.138 176.715 175.800 -0.372 0.000 1.087 77 F CA 1.328 59.239 58.000 -0.148 0.000 1.340 77 F CB -0.159 38.654 39.000 -0.311 0.000 1.031 77 F HN 0.078 nan 8.300 nan 0.000 0.500 78 Y N -0.486 119.844 120.300 0.050 0.000 2.448 78 Y HA 0.092 4.642 4.550 -0.000 0.000 0.289 78 Y C 2.592 178.441 175.900 -0.085 0.000 1.114 78 Y CA 0.882 58.947 58.100 -0.058 0.000 1.235 78 Y CB -0.694 37.802 38.460 0.059 0.000 1.045 78 Y HN -0.045 nan 8.280 nan 0.000 0.554 79 R N 0.953 121.475 120.500 0.037 0.000 2.066 79 R HA -0.139 4.201 4.340 0.000 0.000 0.232 79 R C 2.067 178.331 176.300 -0.060 0.000 1.131 79 R CA 1.532 57.634 56.100 0.003 0.000 0.955 79 R CB -0.074 30.228 30.300 0.002 0.000 0.851 79 R HN 0.248 nan 8.270 nan 0.000 0.432 80 R N 0.196 120.630 120.500 -0.110 0.000 2.096 80 R HA -0.132 4.208 4.340 0.000 0.000 0.235 80 R C 2.329 178.508 176.300 -0.201 0.000 1.127 80 R CA 1.100 57.119 56.100 -0.135 0.000 0.968 80 R CB -0.407 29.820 30.300 -0.122 0.000 0.861 80 R HN 0.177 nan 8.270 nan 0.000 0.440 81 L N 0.388 121.426 121.223 -0.308 0.000 2.017 81 L HA -0.139 4.201 4.340 0.000 0.000 0.208 81 L C 2.068 178.841 176.870 -0.161 0.000 1.073 81 L CA 1.532 56.178 54.840 -0.324 0.000 0.745 81 L CB -0.166 41.632 42.059 -0.435 0.000 0.894 81 L HN -0.069 nan 8.230 nan 0.000 0.432 82 V N -0.786 119.072 119.914 -0.093 0.000 2.548 82 V HA -0.225 3.895 4.120 0.000 0.000 0.249 82 V C 2.454 178.516 176.094 -0.053 0.000 1.055 82 V CA 1.581 63.851 62.300 -0.050 0.000 1.065 82 V CB -0.480 31.334 31.823 -0.016 0.000 0.681 82 V HN 0.552 nan 8.190 nan 0.000 0.462 83 E N 0.655 120.819 120.200 -0.060 0.000 2.110 83 E HA -0.185 4.165 4.350 0.000 0.000 0.193 83 E C 2.259 178.826 176.600 -0.055 0.000 0.988 83 E CA 1.385 57.756 56.400 -0.049 0.000 0.804 83 E CB -0.372 29.299 29.700 -0.048 0.000 0.745 83 E HN 0.577 nan 8.360 nan 0.000 0.458 84 G N 0.990 109.742 108.800 -0.080 0.000 2.408 84 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 84 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 84 G C 1.558 176.419 174.900 -0.065 0.000 1.150 84 G CA 0.755 45.806 45.100 -0.082 0.000 0.776 84 G HN 0.238 nan 8.290 nan 0.000 0.542 85 I N 0.283 120.814 120.570 -0.065 0.000 2.233 85 I HA -0.067 4.103 4.170 0.000 0.000 0.243 85 I C 2.740 178.835 176.117 -0.037 0.000 1.093 85 I CA 0.914 62.183 61.300 -0.052 0.000 1.380 85 I CB -0.265 37.706 38.000 -0.049 0.000 1.067 85 I HN 0.219 nan 8.210 nan 0.000 0.413 86 E N 1.083 121.264 120.200 -0.032 0.000 2.038 86 E HA -0.201 4.149 4.350 0.000 0.000 0.195 86 E C 2.300 178.892 176.600 -0.013 0.000 1.000 86 E CA 1.371 57.760 56.400 -0.018 0.000 0.803 86 E CB -0.480 29.209 29.700 -0.018 0.000 0.750 86 E HN 0.592 nan 8.360 nan 0.000 0.448 87 G N 1.174 109.962 108.800 -0.019 0.000 2.505 87 G HA2 -0.302 3.658 3.960 0.000 0.000 0.220 87 G HA3 -0.302 3.658 3.960 0.000 0.000 0.220 87 G C 1.714 176.608 174.900 -0.010 0.000 1.145 87 G CA 1.309 46.400 45.100 -0.014 0.000 0.761 87 G HN 0.135 nan 8.290 nan 0.000 0.571 88 V N 0.730 120.634 119.914 -0.017 0.000 2.249 88 V HA -0.022 4.098 4.120 0.000 0.000 0.239 88 V C 2.867 178.956 176.094 -0.009 0.000 1.038 88 V CA 1.391 63.681 62.300 -0.017 0.000 1.005 88 V CB -0.700 31.105 31.823 -0.030 0.000 0.646 88 V HN 0.329 nan 8.190 nan 0.000 0.455 89 L N -0.199 121.013 121.223 -0.017 0.000 2.051 89 L HA -0.251 4.089 4.340 0.000 0.000 0.214 89 L C 2.351 179.268 176.870 0.079 0.000 1.076 89 L CA 1.646 56.489 54.840 0.005 0.000 0.758 89 L CB -0.606 41.451 42.059 -0.003 0.000 0.890 89 L HN 0.343 nan 8.230 nan 0.000 0.433 90 L N -0.622 120.631 121.223 0.051 0.000 2.465 90 L HA -0.150 4.190 4.340 0.000 0.000 0.224 90 L C 2.362 179.263 176.870 0.051 0.000 1.145 90 L CA 0.501 55.374 54.840 0.054 0.000 0.834 90 L CB -0.383 41.693 42.059 0.027 0.000 0.944 90 L HN 0.277 nan 8.230 nan 0.000 0.451 91 E N 0.146 120.373 120.200 0.044 0.000 2.216 91 E HA -0.155 4.195 4.350 0.000 0.000 0.192 91 E C 1.725 178.361 176.600 0.060 0.000 0.988 91 E CA 0.742 57.165 56.400 0.038 0.000 0.834 91 E CB 0.261 29.974 29.700 0.023 0.000 0.772 91 E HN 0.269 nan 8.360 nan 0.000 0.479 92 Q N 0.368 120.228 119.800 0.099 0.000 2.222 92 Q HA 0.210 4.550 4.340 0.000 0.000 0.206 92 Q C -0.308 175.827 176.000 0.225 0.000 0.877 92 Q CA 0.008 55.908 55.803 0.161 0.000 0.958 92 Q CB 0.360 29.206 28.738 0.179 0.000 1.075 92 Q HN 0.268 nan 8.270 nan 0.000 0.483 93 R N -0.608 119.973 120.500 0.134 0.000 3.651 93 R HA -0.203 4.137 4.340 0.000 0.000 0.292 93 R C -0.934 175.376 176.300 0.017 0.000 1.161 93 R CA 0.503 56.636 56.100 0.055 0.000 0.787 93 R CB -2.246 28.049 30.300 -0.009 0.000 1.249 93 R HN 0.154 nan 8.270 nan 0.000 0.476 94 Y N 0.132 120.430 120.300 -0.004 0.000 2.387 94 Y HA 0.310 4.860 4.550 -0.000 0.000 0.330 94 Y C 0.809 176.701 175.900 -0.014 0.000 1.133 94 Y CA -0.835 57.262 58.100 -0.006 0.000 1.152 94 Y CB 1.340 39.798 38.460 -0.003 0.000 1.215 94 Y HN -0.036 nan 8.280 nan 0.000 0.466 95 D N 1.521 121.986 120.400 0.108 0.000 2.193 95 D HA 0.392 5.032 4.640 0.000 0.000 0.249 95 D C -1.416 174.910 176.300 0.043 0.000 1.034 95 D CA -0.411 53.617 54.000 0.047 0.000 0.902 95 D CB 1.306 42.108 40.800 0.005 0.000 1.182 95 D HN 0.197 nan 8.370 nan 0.000 0.436 96 L N 1.894 123.115 121.223 -0.004 0.000 2.296 96 L HA 0.658 4.998 4.340 0.000 0.000 0.286 96 L C -0.960 175.835 176.870 -0.124 0.000 1.023 96 L CA -0.617 54.194 54.840 -0.048 0.000 0.812 96 L CB 1.157 43.190 42.059 -0.043 0.000 1.223 96 L HN 0.454 nan 8.230 nan 0.000 0.421 97 A N 6.320 129.006 122.820 -0.224 0.000 2.277 97 A HA 0.452 4.772 4.320 0.000 0.000 0.318 97 A C -0.681 176.500 177.584 -0.671 0.000 1.339 97 A CA -0.473 51.290 52.037 -0.457 0.000 0.875 97 A CB 0.129 18.788 19.000 -0.570 0.000 1.158 97 A HN 0.754 nan 8.150 nan 0.000 0.514 98 L N 2.946 123.900 121.223 -0.447 0.000 2.361 98 L HA 0.370 4.710 4.340 0.000 0.000 0.278 98 L C -1.193 175.522 176.870 -0.259 0.000 1.113 98 L CA -0.114 54.555 54.840 -0.285 0.000 0.849 98 L CB 0.196 42.189 42.059 -0.110 0.000 1.155 98 L HN 0.652 nan 8.230 nan 0.000 0.452 99 F N 5.562 125.521 119.950 0.015 0.000 2.449 99 F HA 0.403 4.930 4.527 -0.000 0.000 0.344 99 F C -1.973 173.833 175.800 0.009 0.000 1.180 99 F CA -3.150 54.855 58.000 0.009 0.000 1.209 99 F CB 0.285 39.288 39.000 0.005 0.000 1.440 99 F HN 0.317 nan 8.300 nan 0.000 0.526 100 P HA 0.086 nan 4.420 nan 0.000 0.265 100 P C -0.146 177.224 177.300 0.116 0.000 1.187 100 P CA 0.612 63.789 63.100 0.129 0.000 0.766 100 P CB 0.916 32.680 31.700 0.106 0.000 0.820 101 I N 3.027 123.655 120.570 0.096 0.000 2.689 101 I HA 0.396 4.566 4.170 0.000 0.000 0.299 101 I C -0.897 175.086 176.117 -0.223 0.000 1.059 101 I CA -0.985 60.295 61.300 -0.033 0.000 1.055 101 I CB 1.923 39.885 38.000 -0.064 0.000 1.243 101 I HN 0.032 nan 8.210 nan 0.000 0.425 102 L N 3.870 124.944 121.223 -0.248 0.000 2.439 102 L HA 0.359 4.699 4.340 0.000 0.000 0.270 102 L C 0.148 176.866 176.870 -0.253 0.000 0.972 102 L CA -0.375 54.249 54.840 -0.360 0.000 0.836 102 L CB 1.519 43.454 42.059 -0.206 0.000 1.255 102 L HN 0.457 nan 8.230 nan 0.000 0.404 103 S N 3.054 118.588 115.700 -0.278 0.000 2.810 103 S HA 0.297 4.767 4.470 0.000 0.000 0.329 103 S C 0.042 174.564 174.600 -0.130 0.000 1.231 103 S CA 0.308 58.398 58.200 -0.183 0.000 1.042 103 S CB -0.162 62.939 63.200 -0.165 0.000 0.756 103 S HN 0.526 nan 8.310 nan 0.000 0.504 104 L N 2.803 123.963 121.223 -0.105 0.000 2.731 104 L HA 1.061 5.402 4.340 0.000 0.000 0.240 104 L C -0.734 176.094 176.870 -0.071 0.000 1.041 104 L CA -0.633 54.156 54.840 -0.084 0.000 1.198 104 L CB 0.391 42.397 42.059 -0.088 0.000 1.597 104 L HN 0.702 nan 8.230 nan 0.000 0.401 105 A N -0.123 122.656 122.820 -0.067 0.000 2.500 105 A HA 0.847 5.167 4.320 0.000 0.000 0.291 105 A C -1.187 176.361 177.584 -0.060 0.000 1.048 105 A CA -0.238 51.765 52.037 -0.056 0.000 0.791 105 A CB 1.109 20.084 19.000 -0.043 0.000 1.309 105 A HN 1.059 nan 8.150 nan 0.000 0.397 106 R N 1.238 121.700 120.500 -0.063 0.000 2.536 106 R HA 0.651 4.991 4.340 0.000 0.000 0.269 106 R C -1.767 174.501 176.300 -0.053 0.000 1.113 106 R CA -0.800 55.259 56.100 -0.068 0.000 0.948 106 R CB 0.668 30.904 30.300 -0.107 0.000 1.237 106 R HN 0.314 nan 8.270 nan 0.000 0.441 107 L N 2.179 123.380 121.223 -0.038 0.000 2.965 107 L HA 0.348 4.688 4.340 0.000 0.000 0.254 107 L C 0.688 177.546 176.870 -0.019 0.000 1.220 107 L CA 0.959 55.786 54.840 -0.021 0.000 1.023 107 L CB -0.068 41.984 42.059 -0.010 0.000 1.355 107 L HN 1.111 nan 8.230 nan 0.000 0.545 119 L N 1.770 123.035 121.223 0.069 0.000 3.035 119 L HA 0.711 5.051 4.340 0.000 0.000 0.232 119 L C 0.232 177.151 176.870 0.082 0.000 1.341 119 L CA 0.541 55.420 54.840 0.066 0.000 1.177 119 L CB -0.616 41.477 42.059 0.056 0.000 1.555 119 L HN 1.387 nan 8.230 nan 0.000 0.473 120 T N -2.609 112.002 114.554 0.095 0.000 2.907 120 T HA 0.510 4.860 4.350 0.000 0.000 0.292 120 T C 0.323 175.086 174.700 0.104 0.000 1.043 120 T CA 0.146 62.311 62.100 0.107 0.000 1.003 120 T CB 1.618 70.570 68.868 0.140 0.000 1.084 120 T HN 0.511 nan 8.240 nan 0.000 0.483 121 D N 1.673 122.149 120.400 0.125 0.000 2.262 121 D HA 0.307 4.947 4.640 0.000 0.000 0.212 121 D C 0.858 177.229 176.300 0.119 0.000 0.964 121 D CA 0.673 54.757 54.000 0.140 0.000 0.875 121 D CB 0.249 41.186 40.800 0.229 0.000 0.996 121 D HN 0.699 nan 8.370 nan 0.000 0.497 122 G N -0.586 108.277 108.800 0.105 0.000 2.704 122 G HA2 0.562 4.522 3.960 0.000 0.000 0.293 122 G HA3 0.562 4.522 3.960 0.000 0.000 0.293 122 G C -1.893 173.045 174.900 0.062 0.000 1.421 122 G CA -0.623 44.521 45.100 0.072 0.000 0.870 122 G HN -0.055 nan 8.290 nan 0.000 0.492 123 L N 0.589 121.844 121.223 0.053 0.000 2.362 123 L HA 0.603 4.943 4.340 0.000 0.000 0.275 123 L C -0.169 176.713 176.870 0.020 0.000 0.998 123 L CA -0.532 54.335 54.840 0.045 0.000 0.820 123 L CB 1.977 44.064 42.059 0.048 0.000 1.270 123 L HN 0.425 nan 8.230 nan 0.000 0.415 124 I N 3.997 124.579 120.570 0.021 0.000 2.354 124 I HA 0.346 4.516 4.170 0.000 0.000 0.286 124 I C -0.661 175.474 176.117 0.031 0.000 1.007 124 I CA -0.400 60.909 61.300 0.016 0.000 1.167 124 I CB 1.409 39.414 38.000 0.009 0.000 1.320 124 I HN 0.367 nan 8.210 nan 0.000 0.458 125 L N 6.209 127.444 121.223 0.019 0.000 2.275 125 L HA 0.658 4.998 4.340 0.000 0.000 0.288 125 L C 0.158 177.084 176.870 0.094 0.000 1.046 125 L CA -0.319 54.547 54.840 0.044 0.000 0.805 125 L CB 1.311 43.362 42.059 -0.013 0.000 1.193 125 L HN 0.678 nan 8.230 nan 0.000 0.426 126 A N 2.734 125.650 122.820 0.161 0.000 2.317 126 A HA 0.542 4.862 4.320 0.000 0.000 0.327 126 A C 0.933 178.714 177.584 0.327 0.000 1.178 126 A CA 0.158 52.345 52.037 0.249 0.000 0.817 126 A CB 1.386 20.587 19.000 0.335 0.000 1.189 126 A HN 0.923 nan 8.150 nan 0.000 0.489 127 S N -0.992 114.858 115.700 0.251 0.000 2.409 127 S HA -0.254 4.216 4.470 0.000 0.000 0.235 127 S C 0.070 174.453 174.600 -0.361 0.000 1.289 127 S CA 2.528 60.733 58.200 0.008 0.000 1.702 127 S CB -1.799 61.475 63.200 0.123 0.000 2.277 127 S HN 0.811 nan 8.310 nan 0.000 0.660 128 Y N 1.308 121.680 120.300 0.119 0.000 2.352 128 Y HA 0.559 5.109 4.550 -0.000 0.000 0.339 128 Y C 0.800 176.719 175.900 0.032 0.000 0.992 128 Y CA -1.116 57.023 58.100 0.065 0.000 1.100 128 Y CB 1.074 39.560 38.460 0.045 0.000 1.192 128 Y HN 0.044 nan 8.280 nan 0.000 0.458 129 D N 1.791 122.261 120.400 0.117 0.000 1.966 129 D HA 0.007 4.647 4.640 0.000 0.000 0.292 129 D C 0.232 176.567 176.300 0.058 0.000 1.078 129 D CA 0.566 54.607 54.000 0.068 0.000 0.850 129 D CB -0.023 40.805 40.800 0.046 0.000 1.006 129 D HN 0.389 nan 8.370 nan 0.000 0.362 130 L N -0.968 120.291 121.223 0.060 0.000 2.642 130 L HA 0.455 4.795 4.340 0.000 0.000 0.229 130 L C 0.968 177.862 176.870 0.040 0.000 1.179 130 L CA -0.656 54.216 54.840 0.054 0.000 0.834 130 L CB -1.220 40.880 42.059 0.067 0.000 1.515 130 L HN 0.380 nan 8.230 nan 0.000 0.512 139 L N 1.527 122.903 121.223 0.256 0.000 2.472 139 L HA 0.315 4.655 4.340 0.000 0.000 0.260 139 L C -0.583 176.357 176.870 0.115 0.000 1.209 139 L CA -1.254 53.665 54.840 0.132 0.000 0.817 139 L CB 0.484 42.584 42.059 0.067 0.000 1.106 139 L HN 0.229 nan 8.230 nan 0.000 0.479 140 P HA 0.007 nan 4.420 nan 0.000 0.226 140 P C 0.485 177.818 177.300 0.054 0.000 1.161 140 P CA 0.380 63.511 63.100 0.052 0.000 0.804 140 P CB 0.096 31.813 31.700 0.029 0.000 0.829 141 T N 1.541 116.131 114.554 0.059 0.000 2.900 141 T HA 0.024 4.374 4.350 0.000 0.000 0.307 141 T C 1.209 175.953 174.700 0.073 0.000 1.065 141 T CA 0.035 62.171 62.100 0.060 0.000 1.105 141 T CB 1.137 70.040 68.868 0.059 0.000 0.979 141 T HN 0.044 nan 8.240 nan 0.000 0.544 142 E N 0.750 120.987 120.200 0.061 0.000 2.442 142 E HA 0.017 4.367 4.350 0.000 0.000 0.195 142 E C 0.592 177.235 176.600 0.071 0.000 1.030 142 E CA 0.206 56.642 56.400 0.059 0.000 0.869 142 E CB 0.310 30.037 29.700 0.045 0.000 0.857 142 E HN 0.298 nan 8.360 nan 0.000 0.505 143 R N 1.689 122.236 120.500 0.077 0.000 2.694 143 R HA 0.144 4.484 4.340 0.000 0.000 0.268 143 R C -2.038 174.325 176.300 0.104 0.000 1.061 143 R CA -1.795 54.355 56.100 0.084 0.000 1.133 143 R CB -0.818 29.531 30.300 0.083 0.000 1.020 143 R HN 0.029 nan 8.270 nan 0.000 0.475 144 P HA 0.122 nan 4.420 nan 0.000 0.275 144 P C -0.702 176.674 177.300 0.126 0.000 1.227 144 P CA -0.164 63.012 63.100 0.126 0.000 0.781 144 P CB 0.875 32.638 31.700 0.104 0.000 0.906 145 V N 3.896 123.921 119.914 0.185 0.000 2.531 145 V HA 0.337 4.457 4.120 0.000 0.000 0.301 145 V C 0.047 176.211 176.094 0.117 0.000 1.034 145 V CA -0.819 61.528 62.300 0.078 0.000 0.865 145 V CB 2.261 33.999 31.823 -0.141 0.000 0.995 145 V HN 0.427 nan 8.190 nan 0.000 0.424 146 V N 6.925 126.869 119.914 0.050 0.000 2.444 146 V HA 0.578 4.698 4.120 0.000 0.000 0.294 146 V C -0.497 175.619 176.094 0.037 0.000 1.022 146 V CA -0.365 61.982 62.300 0.078 0.000 0.850 146 V CB 1.579 33.445 31.823 0.072 0.000 0.992 146 V HN 0.768 nan 8.190 nan 0.000 0.426 147 L N 6.505 127.763 121.223 0.059 0.000 2.350 147 L HA 0.636 4.976 4.340 0.000 0.000 0.275 147 L C -0.252 176.670 176.870 0.086 0.000 1.099 147 L CA -0.408 54.463 54.840 0.052 0.000 0.808 147 L CB 1.699 43.794 42.059 0.061 0.000 1.149 147 L HN 0.530 nan 8.230 nan 0.000 0.442 148 V N 2.391 122.354 119.914 0.081 0.000 2.638 148 V HA 0.314 4.434 4.120 0.000 0.000 0.306 148 V C -0.141 176.019 176.094 0.109 0.000 1.052 148 V CA 0.009 62.357 62.300 0.079 0.000 0.885 148 V CB 1.668 33.505 31.823 0.024 0.000 0.999 148 V HN 0.958 nan 8.190 nan 0.000 0.424 149 D N 3.555 124.033 120.400 0.129 0.000 3.068 149 D HA -0.103 4.537 4.640 0.000 0.000 0.218 149 D C -0.338 176.025 176.300 0.104 0.000 1.145 149 D CA 1.662 55.756 54.000 0.156 0.000 0.896 149 D CB -1.007 39.937 40.800 0.240 0.000 1.105 149 D HN 1.432 nan 8.370 nan 0.000 0.423 150 A N -0.602 122.285 122.820 0.112 0.000 2.593 150 A HA 0.793 5.113 4.320 0.000 0.000 0.290 150 A C -1.096 176.507 177.584 0.032 0.000 1.126 150 A CA -0.708 51.354 52.037 0.042 0.000 0.695 150 A CB 1.640 20.658 19.000 0.029 0.000 1.290 150 A HN 0.108 nan 8.150 nan 0.000 0.414 151 Q N -0.115 119.654 119.800 -0.051 0.000 2.397 151 Q HA 0.628 4.968 4.340 0.000 0.000 0.275 151 Q C -1.532 174.457 176.000 -0.018 0.000 1.090 151 Q CA -0.793 54.948 55.803 -0.103 0.000 0.809 151 Q CB 2.617 31.162 28.738 -0.321 0.000 1.362 151 Q HN 0.687 nan 8.270 nan 0.000 0.431 152 N N 0.734 119.454 118.700 0.032 0.000 2.521 152 N HA 0.286 5.026 4.740 0.000 0.000 0.269 152 N C -2.570 172.983 175.510 0.072 0.000 1.079 152 N CA -1.228 51.873 53.050 0.085 0.000 0.980 152 N CB 1.837 40.448 38.487 0.208 0.000 1.667 152 N HN 0.133 nan 8.380 nan 0.000 0.498 153 P HA 0.038 nan 4.420 nan 0.000 0.225 153 P C 0.159 177.445 177.300 -0.022 0.000 1.148 153 P CA 1.026 64.131 63.100 0.008 0.000 0.779 153 P CB 0.336 32.034 31.700 -0.003 0.000 0.780 154 R N -3.121 117.346 120.500 -0.055 0.000 2.362 154 R HA 0.238 4.578 4.340 0.000 0.000 0.227 154 R C -0.228 175.795 176.300 -0.462 0.000 0.905 154 R CA 0.192 56.135 56.100 -0.262 0.000 1.067 154 R CB -0.029 30.042 30.300 -0.382 0.000 1.078 154 R HN 0.226 nan 8.270 nan 0.000 0.516 155 Y N -0.355 119.970 120.300 0.041 0.000 2.553 155 Y HA 0.276 4.826 4.550 0.000 0.000 0.347 155 Y C -0.385 175.555 175.900 0.067 0.000 1.019 155 Y CA -1.897 56.235 58.100 0.053 0.000 1.032 155 Y CB 1.259 39.750 38.460 0.052 0.000 1.284 155 Y HN -0.140 nan 8.280 nan 0.000 0.466 156 D N 1.524 122.074 120.400 0.249 0.000 2.458 156 D HA 0.233 4.873 4.640 0.000 0.000 0.243 156 D C -0.748 175.665 176.300 0.187 0.000 1.146 156 D CA 0.585 54.696 54.000 0.184 0.000 0.877 156 D CB 0.806 41.701 40.800 0.158 0.000 1.176 156 D HN 0.401 nan 8.370 nan 0.000 0.461 157 S N 0.708 116.523 115.700 0.192 0.000 2.557 157 S HA 0.455 4.925 4.470 0.000 0.000 0.291 157 S C -0.409 174.374 174.600 0.305 0.000 1.116 157 S CA -0.954 57.378 58.200 0.220 0.000 0.992 157 S CB 2.093 65.410 63.200 0.196 0.000 1.028 157 S HN 0.335 nan 8.310 nan 0.000 0.484 158 V N 3.648 123.719 119.914 0.262 0.000 2.547 158 V HA 0.984 5.104 4.120 0.000 0.000 0.299 158 V C -1.334 174.945 176.094 0.308 0.000 1.040 158 V CA -0.361 62.087 62.300 0.247 0.000 0.913 158 V CB 0.868 32.776 31.823 0.142 0.000 0.992 158 V HN 0.964 nan 8.190 nan 0.000 0.449 159 Y N 3.190 123.581 120.300 0.152 0.000 2.713 159 Y HA 0.776 5.326 4.550 0.000 0.000 0.335 159 Y C -1.592 174.403 175.900 0.159 0.000 1.222 159 Y CA -1.608 56.554 58.100 0.104 0.000 1.061 159 Y CB 1.266 39.772 38.460 0.076 0.000 1.314 159 Y HN 0.838 nan 8.280 nan 0.000 0.453 160 L N 1.885 123.217 121.223 0.182 0.000 2.331 160 L HA 0.503 4.843 4.340 0.000 0.000 0.275 160 L C -0.393 176.598 176.870 0.202 0.000 1.022 160 L CA -0.415 54.505 54.840 0.132 0.000 0.812 160 L CB 1.427 43.565 42.059 0.131 0.000 1.257 160 L HN 0.819 nan 8.230 nan 0.000 0.435 161 D N 2.665 123.151 120.400 0.144 0.000 2.517 161 D HA 0.038 4.678 4.640 0.000 0.000 0.220 161 D C 0.407 176.801 176.300 0.157 0.000 1.158 161 D CA 0.219 54.316 54.000 0.161 0.000 0.992 161 D CB 0.269 41.134 40.800 0.109 0.000 1.058 161 D HN 0.531 nan 8.370 nan 0.000 0.516 162 N N 2.171 120.960 118.700 0.148 0.000 2.309 162 N HA -0.121 4.619 4.740 0.000 0.000 0.182 162 N C 1.675 177.265 175.510 0.133 0.000 1.018 162 N CA 0.325 53.458 53.050 0.138 0.000 0.876 162 N CB 0.184 38.655 38.487 -0.026 0.000 0.972 162 N HN 0.465 nan 8.380 nan 0.000 0.434 163 R N 0.664 121.228 120.500 0.105 0.000 2.075 163 R HA -0.049 4.291 4.340 0.000 0.000 0.232 163 R C 0.571 176.944 176.300 0.121 0.000 1.126 163 R CA 0.417 56.577 56.100 0.101 0.000 0.963 163 R CB -0.298 30.050 30.300 0.080 0.000 0.858 163 R HN 0.065 nan 8.270 nan 0.000 0.435 164 L N -0.031 121.261 121.223 0.114 0.000 2.426 164 L HA 0.223 4.563 4.340 0.000 0.000 0.271 164 L C 0.847 177.801 176.870 0.139 0.000 1.169 164 L CA 1.538 56.437 54.840 0.098 0.000 0.836 164 L CB 1.449 43.551 42.059 0.071 0.000 1.112 164 L HN 0.526 nan 8.230 nan 0.000 0.465 165 G N 2.792 111.661 108.800 0.115 0.000 2.399 165 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 165 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 165 G C 0.912 175.958 174.900 0.243 0.000 1.096 165 G CA 0.335 45.516 45.100 0.136 0.000 0.650 165 G HN 1.252 nan 8.290 nan 0.000 0.512 166 G N 0.139 109.117 108.800 0.296 0.000 2.403 166 G HA2 0.025 3.985 3.960 0.000 0.000 0.216 166 G HA3 0.025 3.985 3.960 0.000 0.000 0.216 166 G C 1.678 176.691 174.900 0.190 0.000 1.154 166 G CA 1.467 46.742 45.100 0.291 0.000 0.784 166 G HN 0.576 nan 8.290 nan 0.000 0.538 167 R N -0.260 120.316 120.500 0.126 0.000 2.075 167 R HA 0.175 4.515 4.340 0.000 0.000 0.226 167 R C 2.580 178.905 176.300 0.041 0.000 1.114 167 R CA 0.468 56.606 56.100 0.063 0.000 0.972 167 R CB -0.451 29.877 30.300 0.048 0.000 0.869 167 R HN 0.313 nan 8.270 nan 0.000 0.437 168 L N 0.407 121.653 121.223 0.039 0.000 2.079 168 L HA -0.174 4.166 4.340 0.000 0.000 0.210 168 L C 2.665 179.549 176.870 0.023 0.000 1.081 168 L CA 1.293 56.140 54.840 0.013 0.000 0.752 168 L CB -0.592 41.448 42.059 -0.032 0.000 0.896 168 L HN 0.233 nan 8.230 nan 0.000 0.433 169 A N 0.264 123.071 122.820 -0.022 0.000 1.872 169 A HA -0.058 4.262 4.320 0.000 0.000 0.214 169 A C 2.421 180.037 177.584 0.054 0.000 1.187 169 A CA 1.542 53.514 52.037 -0.109 0.000 0.614 169 A CB -1.223 17.364 19.000 -0.689 0.000 0.826 169 A HN 0.405 nan 8.150 nan 0.000 0.442 170 G N -0.358 108.473 108.800 0.051 0.000 2.433 170 G HA2 -0.012 3.948 3.960 0.000 0.000 0.216 170 G HA3 -0.012 3.948 3.960 0.000 0.000 0.216 170 G C 1.765 176.604 174.900 -0.102 0.000 1.186 170 G CA 1.551 46.513 45.100 -0.230 0.000 0.779 170 G HN 0.847 nan 8.290 nan 0.000 0.543 171 A N -0.536 122.270 122.820 -0.023 0.000 2.024 171 A HA -0.022 4.298 4.320 0.000 0.000 0.220 171 A C 2.181 179.827 177.584 0.104 0.000 1.164 171 A CA 1.777 53.825 52.037 0.019 0.000 0.643 171 A CB -0.513 18.505 19.000 0.030 0.000 0.806 171 A HN 0.518 nan 8.150 nan 0.000 0.451 172 Y N -0.479 119.838 120.300 0.028 0.000 2.176 172 Y HA 0.004 4.554 4.550 0.000 0.000 0.291 172 Y C 1.846 177.906 175.900 0.266 0.000 1.122 172 Y CA 1.290 59.460 58.100 0.117 0.000 1.128 172 Y CB -0.352 38.159 38.460 0.085 0.000 1.005 172 Y HN 0.172 nan 8.280 nan 0.000 0.509 173 L N 0.685 121.970 121.223 0.104 0.000 2.191 173 L HA -0.051 4.289 4.340 0.000 0.000 0.212 173 L C 2.424 179.387 176.870 0.155 0.000 1.103 173 L CA 1.720 56.592 54.840 0.053 0.000 0.769 173 L CB -1.524 40.590 42.059 0.093 0.000 0.908 173 L HN 0.358 nan 8.230 nan 0.000 0.438 174 A N -0.834 122.019 122.820 0.056 0.000 2.259 174 A HA -0.137 4.184 4.320 0.000 0.000 0.212 174 A C 2.008 179.592 177.584 -0.001 0.000 1.178 174 A CA 0.864 52.907 52.037 0.009 0.000 0.734 174 A CB -0.597 18.377 19.000 -0.043 0.000 0.774 174 A HN 0.464 nan 8.150 nan 0.000 0.481 175 R N -1.637 118.861 120.500 -0.004 0.000 2.468 175 R HA 0.318 4.658 4.340 0.000 0.000 0.280 175 R C -1.069 174.958 176.300 -0.455 0.000 0.963 175 R CA -0.144 55.809 56.100 -0.245 0.000 1.083 175 R CB 0.247 30.308 30.300 -0.399 0.000 1.200 175 R HN 0.424 nan 8.270 nan 0.000 0.541 176 F N 0.486 120.354 119.950 -0.136 0.000 2.561 176 F HA 0.468 4.995 4.527 0.000 0.000 0.321 176 F C -2.086 173.681 175.800 -0.055 0.000 1.065 176 F CA -3.319 54.623 58.000 -0.097 0.000 0.934 176 F CB 0.850 39.787 39.000 -0.106 0.000 1.215 176 F HN -0.269 nan 8.300 nan 0.000 0.471 177 P HA 0.431 nan 4.420 nan 0.000 0.274 177 P C -0.347 177.011 177.300 0.096 0.000 1.237 177 P CA 0.027 63.177 63.100 0.084 0.000 0.793 177 P CB 0.709 32.447 31.700 0.063 0.000 0.977 178 G N 1.478 110.316 108.800 0.063 0.000 2.722 178 G HA2 -0.070 3.890 3.960 0.000 0.000 0.686 178 G HA3 -0.070 3.890 3.960 0.000 0.000 0.686 178 G C -2.855 172.071 174.900 0.044 0.000 1.282 178 G CA -1.019 44.120 45.100 0.066 0.000 0.817 178 G HN 0.525 nan 8.290 nan 0.000 0.605 179 P HA 0.292 nan 4.420 nan 0.000 0.266 179 P C 0.122 177.320 177.300 -0.170 0.000 1.195 179 P CA 0.158 63.175 63.100 -0.139 0.000 0.768 179 P CB 0.599 32.157 31.700 -0.238 0.000 0.838 180 I N 3.229 123.674 120.570 -0.209 0.000 2.331 180 I HA 0.295 4.465 4.170 0.000 0.000 0.292 180 I C 0.332 176.394 176.117 -0.092 0.000 0.998 180 I CA -0.517 60.773 61.300 -0.016 0.000 1.267 180 I CB 0.241 38.328 38.000 0.145 0.000 1.386 180 I HN 0.184 nan 8.210 nan 0.000 0.476 181 F N 4.253 124.252 119.950 0.082 0.000 2.575 181 F HA 0.828 5.355 4.527 0.000 0.000 0.330 181 F C 0.343 176.219 175.800 0.127 0.000 1.056 181 F CA -0.678 57.280 58.000 -0.069 0.000 0.964 181 F CB 1.726 39.991 39.000 -1.225 0.000 1.258 181 F HN 0.392 nan 8.300 nan 0.000 0.484 182 A N 1.543 124.643 122.820 0.467 0.000 2.475 182 A HA 0.853 5.173 4.320 0.000 0.000 0.301 182 A C -1.377 176.428 177.584 0.367 0.000 1.059 182 A CA -0.617 51.563 52.037 0.239 0.000 0.710 182 A CB 1.210 20.137 19.000 -0.121 0.000 1.288 182 A HN 0.663 nan 8.150 nan 0.000 0.408 183 I N 1.436 122.090 120.570 0.140 0.000 2.406 183 I HA 0.570 4.740 4.170 0.000 0.000 0.290 183 I C 0.353 176.436 176.117 -0.057 0.000 0.999 183 I CA -0.506 60.895 61.300 0.167 0.000 1.124 183 I CB 1.943 40.031 38.000 0.147 0.000 1.289 183 I HN 0.722 nan 8.210 nan 0.000 0.441 184 A N 6.572 129.372 122.820 -0.034 0.000 2.303 184 A HA 0.674 4.994 4.320 0.000 0.000 0.320 184 A C -0.453 176.954 177.584 -0.294 0.000 1.192 184 A CA -0.515 51.426 52.037 -0.160 0.000 0.821 184 A CB 1.037 19.990 19.000 -0.078 0.000 1.188 184 A HN 0.463 nan 8.150 nan 0.000 0.492 185 V N 2.331 121.866 119.914 -0.631 0.000 2.488 185 V HA 0.266 4.386 4.120 0.000 0.000 0.277 185 V C 0.283 175.981 176.094 -0.661 0.000 1.046 185 V CA 0.074 61.921 62.300 -0.755 0.000 0.986 185 V CB 1.011 32.090 31.823 -1.240 0.000 0.989 185 V HN 0.944 nan 8.190 nan 0.000 0.475 186 E N 3.904 123.900 120.200 -0.340 0.000 2.489 186 E HA 0.315 4.665 4.350 0.000 0.000 0.232 186 E C -0.710 175.821 176.600 -0.115 0.000 0.990 186 E CA -0.294 55.983 56.400 -0.205 0.000 0.768 186 E CB 0.498 30.106 29.700 -0.152 0.000 1.270 186 E HN 0.581 nan 8.360 nan 0.000 0.423 187 E N 2.917 123.074 120.200 -0.072 0.000 2.151 187 E HA 0.041 4.391 4.350 0.000 0.000 0.275 187 E C 0.687 177.320 176.600 0.055 0.000 0.936 187 E CA -0.371 56.040 56.400 0.018 0.000 0.777 187 E CB 1.663 31.409 29.700 0.077 0.000 1.108 187 E HN 0.596 nan 8.360 nan 0.000 0.401 188 E N 3.533 123.762 120.200 0.048 0.000 2.164 188 E HA -0.185 4.165 4.350 0.000 0.000 0.206 188 E C -1.320 175.321 176.600 0.068 0.000 1.032 188 E CA 1.216 57.643 56.400 0.044 0.000 0.832 188 E CB -0.920 28.800 29.700 0.034 0.000 0.742 188 E HN 0.272 nan 8.360 nan 0.000 0.460 189 P HA 0.045 nan 4.420 nan 0.000 0.263 189 P C -0.723 176.731 177.300 0.258 0.000 1.601 189 P CA 0.348 63.530 63.100 0.136 0.000 1.161 189 P CB -0.090 31.692 31.700 0.136 0.000 1.730 190 D N 0.840 121.349 120.400 0.183 0.000 2.503 190 D HA 0.098 4.738 4.640 0.000 0.000 0.218 190 D C 0.763 177.154 176.300 0.152 0.000 1.183 190 D CA -0.114 53.991 54.000 0.175 0.000 0.827 190 D CB 0.429 41.292 40.800 0.104 0.000 1.034 190 D HN 0.138 nan 8.370 nan 0.000 0.510 196 T N -0.591 113.943 114.554 -0.034 0.000 3.399 196 T HA 0.106 4.456 4.350 0.000 0.000 0.305 196 T C 1.172 175.832 174.700 -0.066 0.000 0.983 196 T CA -0.009 62.085 62.100 -0.010 0.000 0.967 196 T CB 0.721 69.587 68.868 -0.002 0.000 1.186 196 T HN 0.182 nan 8.240 nan 0.000 0.504 197 V N 0.753 120.563 119.914 -0.173 0.000 2.380 197 V HA -0.149 3.971 4.120 0.000 0.000 0.251 197 V C 2.002 177.844 176.094 -0.420 0.000 1.063 197 V CA 2.073 64.166 62.300 -0.346 0.000 1.055 197 V CB -0.883 30.595 31.823 -0.575 0.000 0.657 197 V HN 0.550 nan 8.190 nan 0.000 0.455 198 F N 0.230 120.065 119.950 -0.191 0.000 2.293 198 F HA 0.074 4.601 4.527 0.000 0.000 0.297 198 F C 2.344 178.071 175.800 -0.123 0.000 1.089 198 F CA 0.972 58.852 58.000 -0.201 0.000 1.377 198 F CB -0.906 37.992 39.000 -0.169 0.000 1.051 198 F HN 0.076 nan 8.300 nan 0.000 0.511 199 A N -0.121 122.754 122.820 0.092 0.000 1.902 199 A HA -0.138 4.182 4.320 0.000 0.000 0.217 199 A C 2.237 179.844 177.584 0.039 0.000 1.181 199 A CA 1.519 53.594 52.037 0.062 0.000 0.623 199 A CB -0.452 18.577 19.000 0.048 0.000 0.818 199 A HN 0.236 nan 8.150 nan 0.000 0.443 200 E N 0.054 120.255 120.200 0.001 0.000 2.047 200 E HA -0.149 4.201 4.350 0.000 0.000 0.191 200 E C 2.256 178.871 176.600 0.026 0.000 0.987 200 E CA 1.008 57.413 56.400 0.008 0.000 0.799 200 E CB -0.374 29.317 29.700 -0.015 0.000 0.752 200 E HN 0.615 nan 8.360 nan 0.000 0.449 201 R N 0.190 120.667 120.500 -0.038 0.000 2.103 201 R HA -0.141 4.199 4.340 0.000 0.000 0.242 201 R C 2.343 178.733 176.300 0.150 0.000 1.142 201 R CA 1.716 57.823 56.100 0.011 0.000 0.960 201 R CB -0.347 29.821 30.300 -0.221 0.000 0.858 201 R HN 0.090 nan 8.270 nan 0.000 0.439 202 M N 0.483 120.149 119.600 0.111 0.000 2.229 202 M HA -0.009 4.471 4.480 0.000 0.000 0.264 202 M C 2.037 178.445 176.300 0.181 0.000 1.063 202 M CA 1.452 56.844 55.300 0.154 0.000 1.114 202 M CB -0.175 32.485 32.600 0.099 0.000 1.387 202 M HN 0.165 nan 8.290 nan 0.000 0.420 203 A N -0.820 122.077 122.820 0.129 0.000 1.898 203 A HA 0.097 4.417 4.320 0.000 0.000 0.216 203 A C 2.305 179.955 177.584 0.110 0.000 1.181 203 A CA 1.572 53.674 52.037 0.109 0.000 0.620 203 A CB -1.610 17.437 19.000 0.078 0.000 0.819 203 A HN 0.561 nan 8.150 nan 0.000 0.442 204 G N -1.602 107.274 108.800 0.126 0.000 2.421 204 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 204 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 204 G C 1.396 176.371 174.900 0.125 0.000 1.143 204 G CA 0.975 46.142 45.100 0.112 0.000 0.784 204 G HN 0.421 nan 8.290 nan 0.000 0.541 205 F N 1.590 121.543 119.950 0.004 0.000 2.102 205 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 205 F C 2.937 178.699 175.800 -0.063 0.000 1.105 205 F CA 1.921 59.885 58.000 -0.060 0.000 1.239 205 F CB -0.261 38.709 39.000 -0.050 0.000 0.991 205 F HN 0.206 nan 8.300 nan 0.000 0.474 206 Q N -0.288 119.520 119.800 0.014 0.000 2.119 206 Q HA -0.172 4.168 4.340 0.000 0.000 0.201 206 Q C 2.080 178.051 176.000 -0.048 0.000 0.972 206 Q CA 1.451 57.233 55.803 -0.036 0.000 0.847 206 Q CB -0.320 28.476 28.738 0.098 0.000 0.903 206 Q HN 0.469 nan 8.270 nan 0.000 0.433 207 E N 0.850 121.042 120.200 -0.013 0.000 2.051 207 E HA -0.154 4.196 4.350 0.000 0.000 0.192 207 E C 2.012 178.584 176.600 -0.046 0.000 0.991 207 E CA 1.165 57.558 56.400 -0.012 0.000 0.799 207 E CB -0.173 29.535 29.700 0.014 0.000 0.748 207 E HN 0.336 nan 8.360 nan 0.000 0.449 208 A N 1.437 124.213 122.820 -0.074 0.000 1.898 208 A HA -0.120 4.200 4.320 0.000 0.000 0.216 208 A C 2.394 179.896 177.584 -0.136 0.000 1.181 208 A CA 0.960 52.943 52.037 -0.091 0.000 0.620 208 A CB -0.720 18.227 19.000 -0.089 0.000 0.819 208 A HN 0.145 nan 8.150 nan 0.000 0.442 209 L N -0.642 120.439 121.223 -0.237 0.000 2.046 209 L HA -0.227 4.113 4.340 0.000 0.000 0.208 209 L C 2.673 179.477 176.870 -0.110 0.000 1.077 209 L CA 2.032 56.734 54.840 -0.229 0.000 0.747 209 L CB -0.430 41.427 42.059 -0.338 0.000 0.896 209 L HN 0.501 nan 8.230 nan 0.000 0.432 210 K N 0.654 121.007 120.400 -0.077 0.000 2.002 210 K HA -0.213 4.107 4.320 0.000 0.000 0.209 210 K C 1.808 178.386 176.600 -0.035 0.000 1.048 210 K CA 1.713 57.978 56.287 -0.037 0.000 0.930 210 K CB -0.041 32.449 32.500 -0.016 0.000 0.714 210 K HN 0.325 nan 8.250 nan 0.000 0.438 211 E N -0.507 119.671 120.200 -0.037 0.000 2.401 211 E HA -0.147 4.203 4.350 0.000 0.000 0.199 211 E C 1.184 177.764 176.600 -0.033 0.000 1.023 211 E CA 0.690 57.073 56.400 -0.029 0.000 0.859 211 E CB 0.069 29.755 29.700 -0.024 0.000 0.780 211 E HN 0.395 nan 8.360 nan 0.000 0.523 212 A N -0.013 122.780 122.820 -0.045 0.000 2.348 212 A HA 0.414 4.734 4.320 0.000 0.000 0.224 212 A C 1.630 179.190 177.584 -0.040 0.000 1.227 212 A CA 0.497 52.508 52.037 -0.043 0.000 0.885 212 A CB 0.155 19.123 19.000 -0.054 0.000 0.933 212 A HN 0.276 nan 8.150 nan 0.000 0.506 213 G N -0.085 108.693 108.800 -0.036 0.000 2.176 213 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 213 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 213 G C 0.422 175.302 174.900 -0.034 0.000 0.979 213 G CA 0.316 45.398 45.100 -0.031 0.000 0.641 213 G HN 0.563 nan 8.290 nan 0.000 0.530 214 R N 1.191 121.666 120.500 -0.042 0.000 3.194 214 R HA 0.291 4.631 4.340 0.000 0.000 0.306 214 R C -2.496 173.780 176.300 -0.039 0.000 1.347 214 R CA -1.448 54.626 56.100 -0.043 0.000 1.540 214 R CB 1.140 31.413 30.300 -0.045 0.000 1.352 214 R HN 0.298 nan 8.270 nan 0.000 0.621 215 P HA -0.147 nan 4.420 nan 0.000 0.265 215 P C -0.368 176.957 177.300 0.041 0.000 1.187 215 P CA 0.206 63.308 63.100 0.003 0.000 0.766 215 P CB 0.604 32.305 31.700 0.001 0.000 0.820 216 F N 1.934 121.835 119.950 -0.082 0.000 2.378 216 F HA 0.426 4.953 4.527 0.000 0.000 0.319 216 F C 0.678 176.479 175.800 0.001 0.000 1.155 216 F CA 0.394 58.370 58.000 -0.040 0.000 1.157 216 F CB 1.251 40.259 39.000 0.013 0.000 1.252 216 F HN 0.311 nan 8.300 nan 0.000 0.550 217 S N 3.151 118.426 115.700 -0.709 0.000 2.546 217 S HA 0.439 4.909 4.470 0.000 0.000 0.274 217 S C -2.188 172.136 174.600 -0.460 0.000 1.121 217 S CA -1.428 56.538 58.200 -0.390 0.000 0.887 217 S CB 1.881 64.907 63.200 -0.291 0.000 1.094 217 S HN 0.431 nan 8.310 nan 0.000 0.474 218 P HA -0.042 nan 4.420 nan 0.000 0.228 218 P C 0.607 177.930 177.300 0.039 0.000 1.151 218 P CA 0.850 63.975 63.100 0.042 0.000 0.770 218 P CB -0.160 31.590 31.700 0.083 0.000 0.786 219 D N -0.423 119.956 120.400 -0.034 0.000 2.349 219 D HA -0.087 4.553 4.640 0.000 0.000 0.224 219 D C 1.323 177.691 176.300 0.115 0.000 1.029 219 D CA 0.154 54.189 54.000 0.058 0.000 0.879 219 D CB -0.188 40.625 40.800 0.022 0.000 0.906 219 D HN 0.207 nan 8.370 nan 0.000 0.528 220 R N -0.317 120.152 120.500 -0.052 0.000 2.596 220 R HA 0.271 4.611 4.340 0.000 0.000 0.369 220 R C -0.301 176.251 176.300 0.419 0.000 1.042 220 R CA -0.495 55.625 56.100 0.035 0.000 1.120 220 R CB 0.720 30.626 30.300 -0.658 0.000 1.353 220 R HN 0.077 nan 8.270 nan 0.000 0.564 221 L N -0.064 121.442 121.223 0.473 0.000 2.334 221 L HA 0.460 4.800 4.340 0.000 0.000 0.272 221 L C -1.376 175.871 176.870 0.629 0.000 1.020 221 L CA -0.781 54.448 54.840 0.649 0.000 0.812 221 L CB 1.114 43.486 42.059 0.521 0.000 1.264 221 L HN -0.057 nan 8.230 nan 0.000 0.439 222 Y N 4.059 124.603 120.300 0.406 0.000 2.421 222 Y HA 0.641 5.191 4.550 0.000 0.000 0.339 222 Y C -1.091 174.832 175.900 0.039 0.000 0.996 222 Y CA -0.834 57.350 58.100 0.140 0.000 1.046 222 Y CB 1.458 39.926 38.460 0.013 0.000 1.226 222 Y HN 0.521 nan 8.280 nan 0.000 0.445 223 I N 5.502 125.790 120.570 -0.470 0.000 2.377 223 I HA 0.617 4.787 4.170 0.000 0.000 0.293 223 I C 0.056 175.910 176.117 -0.440 0.000 0.987 223 I CA -0.369 60.733 61.300 -0.330 0.000 1.185 223 I CB 1.920 39.768 38.000 -0.254 0.000 1.341 223 I HN 0.712 nan 8.210 nan 0.000 0.455 224 T N 4.556 118.983 114.554 -0.211 0.000 2.649 224 T HA 0.438 4.788 4.350 0.000 0.000 0.305 224 T C -1.083 173.557 174.700 -0.101 0.000 1.409 224 T CA -0.761 61.261 62.100 -0.129 0.000 1.021 224 T CB 1.276 70.171 68.868 0.046 0.000 1.726 224 T HN 0.440 nan 8.240 nan 0.000 0.475 225 R N 1.385 121.854 120.500 -0.053 0.000 2.549 225 R HA 0.302 4.642 4.340 0.000 0.000 0.267 225 R C 0.155 176.456 176.300 0.002 0.000 1.045 225 R CA -0.668 55.414 56.100 -0.029 0.000 1.115 225 R CB -0.096 30.200 30.300 -0.007 0.000 1.121 225 R HN 0.734 nan 8.270 nan 0.000 0.543 226 H N 1.400 120.437 119.070 -0.055 0.000 3.198 226 H HA 0.112 4.668 4.556 0.000 0.000 0.255 226 H C -0.803 174.535 175.328 0.017 0.000 1.729 226 H CA 0.137 56.178 56.048 -0.011 0.000 1.495 226 H CB -0.249 29.534 29.762 0.035 0.000 1.807 226 H HN 0.597 nan 8.280 nan 0.000 0.554 227 S N 2.379 117.971 115.700 -0.181 0.000 2.625 227 S HA 0.152 4.623 4.470 0.000 0.000 0.271 227 S C 0.631 175.149 174.600 -0.137 0.000 1.161 227 S CA -0.984 57.117 58.200 -0.165 0.000 0.820 227 S CB 1.945 65.100 63.200 -0.074 0.000 1.137 227 S HN 0.552 nan 8.310 nan 0.000 0.470 228 Q N 0.157 119.886 119.800 -0.118 0.000 2.172 228 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 228 Q C 1.117 177.074 176.000 -0.072 0.000 0.964 228 Q CA 1.451 57.199 55.803 -0.092 0.000 0.855 228 Q CB -0.267 28.413 28.738 -0.097 0.000 0.918 228 Q HN 0.743 nan 8.270 nan 0.000 0.444 229 E N 0.705 120.866 120.200 -0.065 0.000 2.110 229 E HA -0.127 4.223 4.350 0.000 0.000 0.193 229 E C 2.021 178.591 176.600 -0.051 0.000 0.988 229 E CA 1.268 57.636 56.400 -0.054 0.000 0.804 229 E CB -0.527 29.148 29.700 -0.042 0.000 0.745 229 E HN 0.475 nan 8.360 nan 0.000 0.458 230 G N 0.275 109.051 108.800 -0.040 0.000 2.418 230 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 230 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 230 G C 1.668 176.540 174.900 -0.045 0.000 1.158 230 G CA 0.789 45.883 45.100 -0.010 0.000 0.771 230 G HN 0.428 nan 8.290 nan 0.000 0.545 231 G N 0.423 109.188 108.800 -0.059 0.000 2.422 231 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 231 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 231 G C 1.962 176.787 174.900 -0.124 0.000 1.146 231 G CA 0.788 45.846 45.100 -0.069 0.000 0.769 231 G HN 0.446 nan 8.290 nan 0.000 0.547 232 R N -0.763 119.672 120.500 -0.108 0.000 2.066 232 R HA 0.058 4.398 4.340 0.000 0.000 0.232 232 R C 2.426 178.613 176.300 -0.188 0.000 1.131 232 R CA 0.622 56.650 56.100 -0.120 0.000 0.955 232 R CB -0.494 29.756 30.300 -0.083 0.000 0.851 232 R HN 0.202 nan 8.270 nan 0.000 0.432 233 L N 0.769 121.879 121.223 -0.188 0.000 2.042 233 L HA -0.148 4.192 4.340 0.000 0.000 0.210 233 L C 2.381 178.908 176.870 -0.573 0.000 1.076 233 L CA 1.894 56.591 54.840 -0.239 0.000 0.749 233 L CB -1.235 40.766 42.059 -0.096 0.000 0.893 233 L HN 0.192 nan 8.230 nan 0.000 0.432 234 A N -0.905 121.438 122.820 -0.796 0.000 1.855 234 A HA -0.209 4.111 4.320 0.000 0.000 0.215 234 A C 2.256 179.086 177.584 -1.257 0.000 1.191 234 A CA 1.685 52.847 52.037 -1.458 0.000 0.613 234 A CB -0.892 17.517 19.000 -0.985 0.000 0.829 234 A HN 0.359 nan 8.150 nan 0.000 0.442 235 L N -0.488 120.381 121.223 -0.589 0.000 2.079 235 L HA -0.149 4.192 4.340 0.000 0.000 0.210 235 L C 2.377 179.070 176.870 -0.295 0.000 1.081 235 L CA 1.888 56.568 54.840 -0.267 0.000 0.752 235 L CB -0.545 41.462 42.059 -0.088 0.000 0.896 235 L HN 0.250 nan 8.230 nan 0.000 0.433 236 R N -1.072 119.245 120.500 -0.306 0.000 2.096 236 R HA -0.217 4.123 4.340 0.000 0.000 0.235 236 R C 2.310 178.465 176.300 -0.241 0.000 1.127 236 R CA 1.711 57.682 56.100 -0.216 0.000 0.968 236 R CB -0.766 29.430 30.300 -0.173 0.000 0.861 236 R HN 0.619 nan 8.270 nan 0.000 0.440 237 H N -0.284 118.479 119.070 -0.512 0.000 2.326 237 H HA -0.091 4.465 4.556 0.000 0.000 0.301 237 H C 1.642 176.797 175.328 -0.289 0.000 1.081 237 H CA 2.019 57.802 56.048 -0.442 0.000 1.334 237 H CB -0.276 29.044 29.762 -0.735 0.000 1.385 237 H HN 0.035 nan 8.280 nan 0.000 0.504 238 F N 0.345 120.037 119.950 -0.429 0.000 2.171 238 F HA -0.085 4.442 4.527 0.000 0.000 0.300 238 F C 2.372 177.854 175.800 -0.531 0.000 1.090 238 F CA 0.703 58.247 58.000 -0.759 0.000 1.293 238 F CB -0.968 37.315 39.000 -1.196 0.000 1.013 238 F HN 0.165 nan 8.300 nan 0.000 0.486 239 L N 0.233 121.358 121.223 -0.163 0.000 2.265 239 L HA -0.170 4.170 4.340 0.000 0.000 0.215 239 L C 2.069 178.892 176.870 -0.079 0.000 1.117 239 L CA 1.292 56.072 54.840 -0.100 0.000 0.782 239 L CB -0.673 41.338 42.059 -0.080 0.000 0.914 239 L HN 0.304 nan 8.230 nan 0.000 0.441 240 E N -0.503 119.627 120.200 -0.118 0.000 2.478 240 E HA -0.088 4.262 4.350 0.000 0.000 0.194 240 E C 1.472 178.040 176.600 -0.053 0.000 1.045 240 E CA 0.210 56.560 56.400 -0.082 0.000 0.868 240 E CB 0.121 29.764 29.700 -0.096 0.000 0.885 240 E HN 0.430 nan 8.360 nan 0.000 0.505 241 K N 0.389 120.765 120.400 -0.040 0.000 2.348 241 K HA 0.297 4.617 4.320 0.000 0.000 0.194 241 K C 0.251 176.936 176.600 0.142 0.000 1.052 241 K CA 0.450 56.777 56.287 0.067 0.000 1.004 241 K CB 1.154 33.756 32.500 0.171 0.000 0.873 241 K HN 0.104 nan 8.250 nan 0.000 0.523 242 A N 0.845 123.737 122.820 0.120 0.000 2.605 242 A HA 0.449 4.769 4.320 0.000 0.000 0.294 242 A C -0.868 176.765 177.584 0.081 0.000 1.062 242 A CA -0.792 51.332 52.037 0.145 0.000 0.682 242 A CB 1.277 20.463 19.000 0.310 0.000 1.278 242 A HN 0.064 nan 8.150 nan 0.000 0.410 243 S N 0.836 116.580 115.700 0.073 0.000 2.687 243 S HA 0.846 5.316 4.470 0.000 0.000 0.283 243 S C -2.802 171.836 174.600 0.062 0.000 1.170 243 S CA -1.361 56.869 58.200 0.049 0.000 1.008 243 S CB 0.943 64.165 63.200 0.037 0.000 1.026 243 S HN 0.427 nan 8.310 nan 0.000 0.541 244 P HA 0.286 nan 4.420 nan 0.000 0.269 244 P C -2.313 175.021 177.300 0.056 0.000 1.215 244 P CA -0.933 62.200 63.100 0.054 0.000 0.780 244 P CB -0.184 31.540 31.700 0.040 0.000 0.898 245 P HA 0.330 nan 4.420 nan 0.000 0.281 245 P C -1.187 176.172 177.300 0.098 0.000 1.249 245 P CA -0.188 62.956 63.100 0.074 0.000 0.810 245 P CB 0.914 32.659 31.700 0.076 0.000 1.008 246 L N -0.312 120.976 121.223 0.107 0.000 2.465 246 L HA 0.641 4.981 4.340 0.000 0.000 0.257 246 L C -1.162 175.787 176.870 0.131 0.000 0.988 246 L CA -0.998 53.941 54.840 0.165 0.000 0.827 246 L CB 2.294 44.501 42.059 0.248 0.000 1.397 246 L HN 0.132 nan 8.230 nan 0.000 0.410 247 N N 1.316 120.111 118.700 0.158 0.000 2.399 247 N HA 0.676 5.416 4.740 0.000 0.000 0.295 247 N C -1.211 174.405 175.510 0.176 0.000 1.048 247 N CA -0.438 52.670 53.050 0.097 0.000 0.886 247 N CB 2.996 41.505 38.487 0.036 0.000 1.185 247 N HN 0.459 nan 8.380 nan 0.000 0.487 248 V N 2.247 122.246 119.914 0.142 0.000 2.588 248 V HA 0.349 4.469 4.120 0.000 0.000 0.304 248 V C -0.964 175.281 176.094 0.252 0.000 1.042 248 V CA -0.829 61.578 62.300 0.179 0.000 0.877 248 V CB 1.774 33.705 31.823 0.179 0.000 0.996 248 V HN 0.523 nan 8.190 nan 0.000 0.425 249 F N 4.835 124.808 119.950 0.039 0.000 2.293 249 F HA 0.679 5.206 4.527 -0.000 0.000 0.370 249 F C 0.997 176.794 175.800 -0.006 0.000 1.090 249 F CA -1.039 56.928 58.000 -0.055 0.000 1.133 249 F CB 0.974 39.733 39.000 -0.402 0.000 1.360 249 F HN 0.603 nan 8.300 nan 0.000 0.489 250 A N 4.051 126.871 122.820 -0.001 0.000 1.908 250 A HA 0.179 4.499 4.320 0.000 0.000 0.218 250 A C 2.227 179.615 177.584 -0.327 0.000 1.181 250 A CA 1.858 53.847 52.037 -0.079 0.000 0.627 250 A CB -1.244 17.782 19.000 0.043 0.000 0.818 250 A HN 1.773 nan 8.150 nan 0.000 0.445 251 G N -2.746 105.638 108.800 -0.694 0.000 2.268 251 G HA2 0.216 4.176 3.960 0.000 0.000 0.240 251 G HA3 0.216 4.176 3.960 0.000 0.000 0.240 251 G C 0.344 175.200 174.900 -0.073 0.000 1.010 251 G CA 0.758 45.452 45.100 -0.677 0.000 0.618 251 G HN 2.083 nan 8.290 nan 0.000 0.516 252 A N -0.579 122.286 122.820 0.075 0.000 2.547 252 A HA 0.651 4.971 4.320 0.000 0.000 0.297 252 A C 0.369 178.078 177.584 0.208 0.000 1.056 252 A CA 0.636 52.815 52.037 0.236 0.000 0.688 252 A CB 0.790 20.038 19.000 0.414 0.000 1.282 252 A HN -0.036 nan 8.150 nan 0.000 0.400 253 D N 0.477 121.020 120.400 0.239 0.000 2.144 253 D HA -0.155 4.485 4.640 0.000 0.000 0.199 253 D C 1.679 178.228 176.300 0.415 0.000 0.984 253 D CA 1.827 55.997 54.000 0.284 0.000 0.834 253 D CB 0.114 41.004 40.800 0.149 0.000 0.955 253 D HN 0.630 nan 8.370 nan 0.000 0.465 254 Q N 0.708 120.739 119.800 0.384 0.000 2.061 254 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 254 Q C 2.098 178.080 176.000 -0.029 0.000 0.984 254 Q CA 1.127 56.990 55.803 0.101 0.000 0.846 254 Q CB -0.371 28.216 28.738 -0.251 0.000 0.902 254 Q HN 0.148 nan 8.270 nan 0.000 0.421 255 V N 0.473 120.362 119.914 -0.041 0.000 2.358 255 V HA -0.210 3.910 4.120 0.000 0.000 0.246 255 V C 2.255 178.365 176.094 0.026 0.000 1.047 255 V CA 1.613 63.895 62.300 -0.030 0.000 1.035 255 V CB -1.324 30.490 31.823 -0.015 0.000 0.658 255 V HN 0.474 nan 8.190 nan 0.000 0.452 256 A N -0.281 122.588 122.820 0.081 0.000 1.972 256 A HA -0.140 4.180 4.320 0.000 0.000 0.219 256 A C 2.232 179.874 177.584 0.097 0.000 1.169 256 A CA 1.572 53.672 52.037 0.105 0.000 0.635 256 A CB -0.502 18.583 19.000 0.142 0.000 0.810 256 A HN 0.507 nan 8.150 nan 0.000 0.446 257 L N -1.027 120.256 121.223 0.099 0.000 2.093 257 L HA -0.122 4.218 4.340 0.000 0.000 0.208 257 L C 2.781 179.655 176.870 0.006 0.000 1.085 257 L CA 1.093 55.966 54.840 0.055 0.000 0.755 257 L CB -0.721 41.326 42.059 -0.021 0.000 0.904 257 L HN 0.519 nan 8.230 nan 0.000 0.435 258 G N -0.558 108.234 108.800 -0.013 0.000 2.402 258 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 258 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 258 G C 1.576 176.465 174.900 -0.019 0.000 1.162 258 G CA 0.756 45.837 45.100 -0.031 0.000 0.777 258 G HN 0.188 nan 8.290 nan 0.000 0.539 259 V N 0.611 120.526 119.914 0.003 0.000 2.343 259 V HA -0.130 3.990 4.120 0.000 0.000 0.247 259 V C 2.752 178.860 176.094 0.023 0.000 1.051 259 V CA 1.331 63.642 62.300 0.017 0.000 1.036 259 V CB -0.487 31.375 31.823 0.065 0.000 0.654 259 V HN 0.253 nan 8.190 nan 0.000 0.451 260 L N 0.088 121.331 121.223 0.034 0.000 2.017 260 L HA -0.155 4.185 4.340 0.000 0.000 0.208 260 L C 2.553 179.433 176.870 0.017 0.000 1.073 260 L CA 2.180 57.041 54.840 0.035 0.000 0.745 260 L CB -0.803 41.286 42.059 0.051 0.000 0.894 260 L HN 0.449 nan 8.230 nan 0.000 0.432 261 E N -0.719 119.483 120.200 0.004 0.000 2.031 261 E HA -0.306 4.044 4.350 0.000 0.000 0.193 261 E C 2.032 178.623 176.600 -0.014 0.000 0.994 261 E CA 1.521 57.916 56.400 -0.009 0.000 0.800 261 E CB 0.003 29.689 29.700 -0.024 0.000 0.752 261 E HN 0.458 nan 8.360 nan 0.000 0.447 262 E N 0.278 120.464 120.200 -0.022 0.000 2.150 262 E HA -0.116 4.234 4.350 0.000 0.000 0.193 262 E C 1.626 178.214 176.600 -0.020 0.000 0.985 262 E CA 1.234 57.616 56.400 -0.030 0.000 0.814 262 E CB -0.217 29.453 29.700 -0.049 0.000 0.752 262 E HN 0.366 nan 8.360 nan 0.000 0.466 263 A N -0.038 122.777 122.820 -0.008 0.000 1.845 263 A HA -0.150 4.171 4.320 0.000 0.000 0.215 263 A C 2.465 180.050 177.584 0.002 0.000 1.195 263 A CA 1.692 53.729 52.037 0.001 0.000 0.616 263 A CB -0.954 18.055 19.000 0.015 0.000 0.832 263 A HN 0.178 nan 8.150 nan 0.000 0.443 264 V N 0.262 120.179 119.914 0.004 0.000 2.324 264 V HA -0.277 3.843 4.120 0.000 0.000 0.250 264 V C 2.503 178.596 176.094 -0.001 0.000 1.060 264 V CA 2.207 64.510 62.300 0.005 0.000 1.042 264 V CB -0.879 30.948 31.823 0.006 0.000 0.650 264 V HN 0.566 nan 8.190 nan 0.000 0.450 265 R N -1.212 119.284 120.500 -0.007 0.000 2.397 265 R HA -0.126 4.214 4.340 0.000 0.000 0.213 265 R C 0.965 177.260 176.300 -0.010 0.000 1.102 265 R CA 0.910 57.004 56.100 -0.010 0.000 1.040 265 R CB 0.078 30.368 30.300 -0.017 0.000 0.844 265 R HN 0.397 nan 8.270 nan 0.000 0.478 266 L N -3.582 117.637 121.223 -0.006 0.000 3.610 266 L HA 0.370 4.710 4.340 0.000 0.000 0.178 266 L C 0.837 177.708 176.870 0.001 0.000 1.158 266 L CA 0.794 55.630 54.840 -0.005 0.000 0.852 266 L CB -0.427 41.626 42.059 -0.009 0.000 1.595 266 L HN -0.014 nan 8.230 nan 0.000 0.621 267 G N -0.872 107.930 108.800 0.004 0.000 2.680 267 G HA2 0.547 4.507 3.960 0.000 0.000 0.290 267 G HA3 0.547 4.507 3.960 0.000 0.000 0.290 267 G C -1.164 173.745 174.900 0.015 0.000 1.355 267 G CA -0.672 44.434 45.100 0.010 0.000 0.903 267 G HN -0.002 nan 8.290 nan 0.000 0.474 268 L N 0.063 121.297 121.223 0.019 0.000 2.832 268 L HA -0.108 4.233 4.340 0.000 0.000 0.334 268 L C 1.609 178.496 176.870 0.027 0.000 1.254 268 L CA 1.116 55.970 54.840 0.024 0.000 0.844 268 L CB 0.344 42.419 42.059 0.027 0.000 1.090 268 L HN 0.729 nan 8.230 nan 0.000 0.550 269 T N 2.789 117.362 114.554 0.031 0.000 3.018 269 T HA 0.082 4.432 4.350 0.000 0.000 0.246 269 T C -1.113 173.610 174.700 0.039 0.000 1.026 269 T CA 0.459 62.579 62.100 0.034 0.000 1.081 269 T CB 0.050 68.938 68.868 0.035 0.000 0.970 269 T HN 0.593 nan 8.240 nan 0.000 0.475 270 P HA 0.119 nan 4.420 nan 0.000 0.214 270 P C 1.377 178.711 177.300 0.057 0.000 1.162 270 P CA 1.283 64.414 63.100 0.052 0.000 0.871 270 P CB -0.050 31.683 31.700 0.056 0.000 0.783 271 G N -1.624 107.211 108.800 0.058 0.000 2.709 271 G HA2 0.071 4.031 3.960 0.000 0.000 0.197 271 G HA3 0.071 4.031 3.960 0.000 0.000 0.197 271 G C 1.709 176.644 174.900 0.058 0.000 1.111 271 G CA 0.050 45.191 45.100 0.069 0.000 0.716 271 G HN 0.074 nan 8.290 nan 0.000 0.754 272 R N 0.778 121.306 120.500 0.047 0.000 2.221 272 R HA -0.047 4.293 4.340 0.000 0.000 0.215 272 R C 2.059 178.384 176.300 0.041 0.000 1.092 272 R CA 2.284 58.409 56.100 0.041 0.000 0.858 272 R CB -0.587 29.733 30.300 0.032 0.000 0.791 272 R HN 0.366 nan 8.270 nan 0.000 0.442 273 D N -0.521 119.900 120.400 0.036 0.000 1.872 273 D HA -0.108 4.532 4.640 0.000 0.000 0.274 273 D C 0.125 176.451 176.300 0.044 0.000 1.117 273 D CA 1.783 55.804 54.000 0.035 0.000 0.998 273 D CB -0.128 40.688 40.800 0.026 0.000 1.521 273 D HN 0.084 nan 8.370 nan 0.000 0.549 274 V N -2.750 117.189 119.914 0.041 0.000 2.881 274 V HA 0.675 4.795 4.120 0.000 0.000 0.316 274 V C -0.650 175.461 176.094 0.028 0.000 1.070 274 V CA -0.995 61.333 62.300 0.046 0.000 0.976 274 V CB 1.763 33.622 31.823 0.059 0.000 1.038 274 V HN 0.252 nan 8.190 nan 0.000 0.446 275 R N 1.707 122.208 120.500 0.002 0.000 2.393 275 R HA 0.777 5.117 4.340 0.000 0.000 0.310 275 R C -1.413 174.882 176.300 -0.008 0.000 0.968 275 R CA -0.648 55.421 56.100 -0.052 0.000 0.867 275 R CB 2.091 32.259 30.300 -0.221 0.000 1.124 275 R HN 0.694 nan 8.270 nan 0.000 0.450 276 V N 4.492 124.422 119.914 0.028 0.000 2.459 276 V HA 0.378 4.498 4.120 0.000 0.000 0.295 276 V C -0.827 175.331 176.094 0.105 0.000 1.029 276 V CA -0.887 61.462 62.300 0.081 0.000 0.874 276 V CB 1.715 33.592 31.823 0.089 0.000 0.985 276 V HN 0.478 nan 8.190 nan 0.000 0.438 277 L N 4.831 126.158 121.223 0.172 0.000 2.372 277 L HA 0.880 5.220 4.340 0.000 0.000 0.273 277 L C 0.368 177.426 176.870 0.314 0.000 0.989 277 L CA 0.339 55.312 54.840 0.223 0.000 0.841 277 L CB 1.165 43.376 42.059 0.253 0.000 1.225 277 L HN 0.707 nan 8.230 nan 0.000 0.414 278 G N 2.773 111.701 108.800 0.213 0.000 2.532 278 G HA2 0.496 4.456 3.960 0.000 0.000 0.291 278 G HA3 0.496 4.456 3.960 0.000 0.000 0.291 278 G C -1.512 173.552 174.900 0.272 0.000 1.349 278 G CA -0.323 44.901 45.100 0.207 0.000 1.038 278 G HN 0.447 nan 8.290 nan 0.000 0.518 279 F N -1.365 118.614 119.950 0.048 0.000 2.599 279 F HA 0.480 5.007 4.527 0.000 0.000 0.311 279 F C 0.048 175.772 175.800 -0.127 0.000 1.076 279 F CA -0.528 57.480 58.000 0.013 0.000 0.937 279 F CB 2.319 41.336 39.000 0.028 0.000 1.282 279 F HN 0.559 nan 8.300 nan 0.000 0.460 280 D N 2.057 122.384 120.400 -0.122 0.000 2.619 280 D HA -0.140 4.500 4.640 0.000 0.000 0.181 280 D C 1.127 177.160 176.300 -0.445 0.000 0.913 280 D CA 1.333 55.160 54.000 -0.289 0.000 0.996 280 D CB -1.371 39.031 40.800 -0.664 0.000 1.043 280 D HN 1.201 nan 8.370 nan 0.000 0.466 281 G N 1.160 109.751 108.800 -0.348 0.000 2.439 281 G HA2 -0.371 3.589 3.960 0.000 0.000 0.305 281 G HA3 -0.371 3.589 3.960 0.000 0.000 0.305 281 G C 0.320 175.070 174.900 -0.251 0.000 0.966 281 G CA 1.038 45.975 45.100 -0.272 0.000 0.890 281 G HN 0.577 nan 8.290 nan 0.000 0.513 282 H N -0.224 118.654 119.070 -0.321 0.000 2.929 282 H HA 0.083 4.639 4.556 0.000 0.000 0.358 282 H C -0.748 174.324 175.328 -0.427 0.000 1.111 282 H CA -0.894 54.893 56.048 -0.434 0.000 1.409 282 H CB 0.198 29.467 29.762 -0.822 0.000 1.373 282 H HN 0.082 nan 8.280 nan 0.000 0.610 283 P HA -0.184 nan 4.420 nan 0.000 0.216 283 P C 1.373 178.668 177.300 -0.009 0.000 1.153 283 P CA 1.473 64.548 63.100 -0.041 0.000 0.858 283 P CB -0.155 31.556 31.700 0.018 0.000 0.789 284 F N -0.979 119.014 119.950 0.072 0.000 2.583 284 F HA 0.112 4.639 4.527 0.000 0.000 0.297 284 F C 1.798 177.634 175.800 0.060 0.000 1.131 284 F CA 0.357 58.389 58.000 0.053 0.000 1.467 284 F CB -1.713 37.312 39.000 0.042 0.000 1.097 284 F HN -0.161 nan 8.300 nan 0.000 0.586 285 A N 0.413 123.152 122.820 -0.135 0.000 2.014 285 A HA -0.113 4.207 4.320 0.000 0.000 0.218 285 A C 2.344 179.949 177.584 0.034 0.000 1.163 285 A CA 1.265 53.279 52.037 -0.039 0.000 0.652 285 A CB -0.779 18.104 19.000 -0.195 0.000 0.808 285 A HN 0.568 nan 8.150 nan 0.000 0.449 286 E N 0.547 120.760 120.200 0.021 0.000 2.046 286 E HA -0.210 4.140 4.350 0.000 0.000 0.190 286 E C 1.990 178.622 176.600 0.052 0.000 0.982 286 E CA 1.227 57.643 56.400 0.026 0.000 0.800 286 E CB -0.176 29.532 29.700 0.013 0.000 0.756 286 E HN 0.785 nan 8.360 nan 0.000 0.449 287 E N 0.251 120.496 120.200 0.075 0.000 2.150 287 E HA -0.161 4.189 4.350 0.000 0.000 0.193 287 E C 1.840 178.488 176.600 0.080 0.000 0.985 287 E CA 1.064 57.508 56.400 0.073 0.000 0.814 287 E CB -0.177 29.570 29.700 0.078 0.000 0.752 287 E HN 0.270 nan 8.360 nan 0.000 0.466 288 A N 1.315 124.203 122.820 0.113 0.000 2.167 288 A HA 0.245 4.565 4.320 0.000 0.000 0.214 288 A C 1.958 179.593 177.584 0.084 0.000 1.151 288 A CA 0.999 53.102 52.037 0.111 0.000 0.735 288 A CB -0.578 18.527 19.000 0.176 0.000 0.802 288 A HN 0.485 nan 8.150 nan 0.000 0.467 289 G N -1.515 107.327 108.800 0.071 0.000 2.160 289 G HA2 -0.175 3.785 3.960 0.000 0.000 0.251 289 G HA3 -0.175 3.785 3.960 0.000 0.000 0.251 289 G C 0.010 174.946 174.900 0.060 0.000 1.008 289 G CA 0.334 45.468 45.100 0.056 0.000 0.724 289 G HN 1.020 nan 8.290 nan 0.000 0.514 290 L N 1.833 123.097 121.223 0.068 0.000 2.319 290 L HA 0.720 5.060 4.340 0.000 0.000 0.280 290 L C 0.594 177.487 176.870 0.037 0.000 1.099 290 L CA -0.394 54.487 54.840 0.069 0.000 0.828 290 L CB 1.095 43.215 42.059 0.101 0.000 1.150 290 L HN 0.137 nan 8.230 nan 0.000 0.442 291 S N 3.246 118.971 115.700 0.042 0.000 2.580 291 S HA 0.647 5.117 4.470 0.000 0.000 0.274 291 S C 0.061 174.660 174.600 -0.001 0.000 1.329 291 S CA -0.326 57.881 58.200 0.011 0.000 1.036 291 S CB 1.125 64.352 63.200 0.045 0.000 0.919 291 S HN 0.880 nan 8.310 nan 0.000 0.515 292 T N 0.884 115.399 114.554 -0.066 0.000 2.749 292 T HA 0.409 4.759 4.350 0.000 0.000 0.310 292 T C -1.781 172.807 174.700 -0.187 0.000 1.496 292 T CA -0.700 61.352 62.100 -0.079 0.000 1.006 292 T CB 0.495 69.308 68.868 -0.092 0.000 1.457 292 T HN 0.325 nan 8.240 nan 0.000 0.497 293 I N 3.190 123.592 120.570 -0.280 0.000 2.287 293 I HA 0.455 4.625 4.170 0.000 0.000 0.290 293 I C 0.973 176.739 176.117 -0.585 0.000 1.069 293 I CA -0.573 60.435 61.300 -0.488 0.000 1.237 293 I CB 0.032 37.560 38.000 -0.787 0.000 1.418 293 I HN 0.778 nan 8.210 nan 0.000 0.481 294 A N 7.439 130.040 122.820 -0.365 0.000 2.409 294 A HA 0.386 4.706 4.320 0.000 0.000 0.262 294 A C 0.260 177.698 177.584 -0.243 0.000 1.113 294 A CA -0.348 51.517 52.037 -0.286 0.000 0.790 294 A CB 0.372 19.260 19.000 -0.187 0.000 1.046 294 A HN 0.719 nan 8.150 nan 0.000 0.496 295 Q N 2.682 122.367 119.800 -0.192 0.000 2.256 295 Q HA 0.369 4.709 4.340 0.000 0.000 0.257 295 Q C -2.260 173.701 176.000 -0.066 0.000 0.936 295 Q CA -1.884 53.868 55.803 -0.085 0.000 0.903 295 Q CB 1.932 30.677 28.738 0.013 0.000 1.263 295 Q HN 0.566 nan 8.270 nan 0.000 0.440 296 P HA 0.054 nan 4.420 nan 0.000 0.214 296 P C 0.493 177.681 177.300 -0.187 0.000 1.826 296 P CA 0.002 63.062 63.100 -0.067 0.000 0.977 296 P CB 0.175 31.909 31.700 0.055 0.000 1.930 297 V N 1.383 121.197 119.914 -0.168 0.000 2.332 297 V HA -0.273 3.847 4.120 0.000 0.000 0.248 297 V C 2.284 178.198 176.094 -0.301 0.000 1.055 297 V CA 2.046 64.181 62.300 -0.276 0.000 1.038 297 V CB -1.063 30.583 31.823 -0.295 0.000 0.651 297 V HN 0.252 nan 8.190 nan 0.000 0.450 298 E N 0.988 121.067 120.200 -0.201 0.000 2.051 298 E HA -0.116 4.234 4.350 0.000 0.000 0.192 298 E C 2.305 178.808 176.600 -0.162 0.000 0.991 298 E CA 1.479 57.782 56.400 -0.162 0.000 0.799 298 E CB -0.745 28.896 29.700 -0.098 0.000 0.748 298 E HN 0.554 nan 8.360 nan 0.000 0.449 299 A N 0.608 123.343 122.820 -0.142 0.000 1.978 299 A HA -0.220 4.100 4.320 0.000 0.000 0.220 299 A C 2.165 179.585 177.584 -0.273 0.000 1.170 299 A CA 1.683 53.671 52.037 -0.081 0.000 0.636 299 A CB -0.554 18.503 19.000 0.095 0.000 0.810 299 A HN 0.189 nan 8.150 nan 0.000 0.448 300 M N -0.890 118.345 119.600 -0.609 0.000 2.175 300 M HA -0.071 4.409 4.480 0.000 0.000 0.264 300 M C 2.306 178.395 176.300 -0.352 0.000 1.063 300 M CA 1.384 56.199 55.300 -0.809 0.000 1.119 300 M CB -0.478 31.676 32.600 -0.742 0.000 1.377 300 M HN 0.505 nan 8.290 nan 0.000 0.415 301 G N -0.121 108.520 108.800 -0.265 0.000 2.394 301 G HA2 -0.075 3.885 3.960 0.000 0.000 0.214 301 G HA3 -0.075 3.885 3.960 0.000 0.000 0.214 301 G C 1.641 176.479 174.900 -0.103 0.000 1.176 301 G CA 0.825 45.826 45.100 -0.165 0.000 0.786 301 G HN 0.511 nan 8.290 nan 0.000 0.533 302 A N 0.913 123.678 122.820 -0.091 0.000 1.908 302 A HA -0.100 4.220 4.320 0.000 0.000 0.218 302 A C 2.342 179.918 177.584 -0.014 0.000 1.181 302 A CA 2.341 54.352 52.037 -0.044 0.000 0.627 302 A CB -0.414 18.570 19.000 -0.026 0.000 0.818 302 A HN 0.326 nan 8.150 nan 0.000 0.445 303 R N 0.203 120.713 120.500 0.017 0.000 2.075 303 R HA 0.022 4.363 4.340 0.000 0.000 0.232 303 R C 2.126 178.448 176.300 0.036 0.000 1.126 303 R CA 1.914 58.061 56.100 0.080 0.000 0.963 303 R CB -1.029 29.426 30.300 0.259 0.000 0.858 303 R HN 0.381 nan 8.270 nan 0.000 0.435 304 A N 0.313 123.134 122.820 0.002 0.000 1.908 304 A HA -0.059 4.261 4.320 0.000 0.000 0.218 304 A C 2.380 179.956 177.584 -0.012 0.000 1.181 304 A CA 1.900 53.939 52.037 0.003 0.000 0.627 304 A CB -1.067 17.922 19.000 -0.018 0.000 0.818 304 A HN 0.494 nan 8.150 nan 0.000 0.445 305 A N -0.916 121.885 122.820 -0.033 0.000 1.873 305 A HA -0.174 4.146 4.320 0.000 0.000 0.215 305 A C 2.165 179.710 177.584 -0.064 0.000 1.186 305 A CA 2.105 54.109 52.037 -0.056 0.000 0.616 305 A CB -0.609 18.355 19.000 -0.060 0.000 0.823 305 A HN 0.541 nan 8.150 nan 0.000 0.442 306 Q N 0.115 119.888 119.800 -0.044 0.000 2.061 306 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 306 Q C 1.844 177.815 176.000 -0.047 0.000 0.984 306 Q CA 2.017 57.792 55.803 -0.047 0.000 0.846 306 Q CB -0.605 28.115 28.738 -0.028 0.000 0.902 306 Q HN 0.647 nan 8.270 nan 0.000 0.421 307 L N -0.401 120.807 121.223 -0.026 0.000 2.042 307 L HA -0.198 4.142 4.340 0.000 0.000 0.210 307 L C 2.335 179.205 176.870 -0.001 0.000 1.076 307 L CA 0.964 55.795 54.840 -0.015 0.000 0.749 307 L CB -0.656 41.416 42.059 0.022 0.000 0.893 307 L HN 0.322 nan 8.230 nan 0.000 0.432 308 L N -0.244 120.972 121.223 -0.012 0.000 2.012 308 L HA -0.241 4.099 4.340 0.000 0.000 0.210 308 L C 2.371 179.207 176.870 -0.056 0.000 1.073 308 L CA 1.742 56.570 54.840 -0.020 0.000 0.748 308 L CB -0.436 41.593 42.059 -0.050 0.000 0.891 308 L HN 0.099 nan 8.230 nan 0.000 0.431 309 L N -0.786 120.367 121.223 -0.116 0.000 1.989 309 L HA -0.280 4.060 4.340 0.000 0.000 0.211 309 L C 2.558 179.403 176.870 -0.042 0.000 1.071 309 L CA 1.821 56.570 54.840 -0.153 0.000 0.749 309 L CB -0.557 41.405 42.059 -0.161 0.000 0.890 309 L HN 0.357 nan 8.230 nan 0.000 0.431 310 E N -0.511 119.677 120.200 -0.020 0.000 2.097 310 E HA -0.295 4.055 4.350 0.000 0.000 0.196 310 E C 2.297 178.977 176.600 0.133 0.000 1.000 310 E CA 1.472 57.888 56.400 0.025 0.000 0.804 310 E CB -0.031 29.627 29.700 -0.071 0.000 0.740 310 E HN 0.225 nan 8.360 nan 0.000 0.454 311 R N 0.052 120.630 120.500 0.130 0.000 2.073 311 R HA 0.033 4.373 4.340 0.000 0.000 0.229 311 R C 2.184 178.548 176.300 0.107 0.000 1.120 311 R CA 1.177 57.378 56.100 0.168 0.000 0.967 311 R CB -0.006 30.384 30.300 0.151 0.000 0.862 311 R HN 0.166 nan 8.270 nan 0.000 0.436 312 M N -0.474 119.164 119.600 0.065 0.000 2.374 312 M HA -0.100 4.380 4.480 0.000 0.000 0.264 312 M C 1.066 177.422 176.300 0.095 0.000 1.067 312 M CA 1.388 56.730 55.300 0.071 0.000 1.103 312 M CB 0.074 32.694 32.600 0.034 0.000 1.402 312 M HN -0.025 nan 8.290 nan 0.000 0.444 313 R N 0.084 120.637 120.500 0.088 0.000 2.568 313 R HA 0.170 4.510 4.340 0.000 0.000 0.288 313 R C 0.902 177.259 176.300 0.095 0.000 1.077 313 R CA 0.343 56.500 56.100 0.096 0.000 1.102 313 R CB 0.006 30.357 30.300 0.085 0.000 1.278 313 R HN 0.541 nan 8.270 nan 0.000 0.560 314 G N 0.261 109.115 108.800 0.091 0.000 2.175 314 G HA2 -0.350 3.610 3.960 0.000 0.000 0.244 314 G HA3 -0.350 3.610 3.960 0.000 0.000 0.244 314 G C -0.153 174.785 174.900 0.064 0.000 0.982 314 G CA -0.156 44.984 45.100 0.067 0.000 0.641 314 G HN 0.455 nan 8.290 nan 0.000 0.527 315 Y N 2.633 122.946 120.300 0.021 0.000 2.632 315 Y HA 0.488 5.038 4.550 0.000 0.000 0.329 315 Y C 0.524 176.435 175.900 0.018 0.000 1.174 315 Y CA 0.420 58.531 58.100 0.018 0.000 1.469 315 Y CB 0.466 38.936 38.460 0.017 0.000 1.242 315 Y HN 0.411 nan 8.280 nan 0.000 0.540 316 Q N 4.239 123.445 119.800 -0.990 0.000 2.365 316 Q HA 0.768 5.108 4.340 0.000 0.000 0.269 316 Q C -0.521 174.911 176.000 -0.947 0.000 1.061 316 Q CA -0.670 54.695 55.803 -0.730 0.000 0.816 316 Q CB 2.385 30.925 28.738 -0.330 0.000 1.325 316 Q HN 1.023 nan 8.270 nan 0.000 0.446 317 G N 1.633 110.135 108.800 -0.497 0.000 2.321 317 G HA2 0.236 4.196 3.960 0.000 0.000 0.298 317 G HA3 0.236 4.196 3.960 0.000 0.000 0.298 317 G C -3.026 171.844 174.900 -0.049 0.000 1.385 317 G CA -0.875 44.097 45.100 -0.214 0.000 0.856 317 G HN 0.448 nan 8.290 nan 0.000 0.584 318 P HA 0.412 nan 4.420 nan 0.000 0.274 318 P C -2.699 174.640 177.300 0.067 0.000 1.246 318 P CA -1.025 62.088 63.100 0.022 0.000 0.795 318 P CB -0.196 31.515 31.700 0.019 0.000 1.006 319 P HA 0.073 nan 4.420 nan 0.000 0.256 319 P C 0.266 177.622 177.300 0.093 0.000 1.173 319 P CA 0.733 63.871 63.100 0.063 0.000 0.768 319 P CB 0.226 31.937 31.700 0.018 0.000 0.758 320 R N 2.363 122.936 120.500 0.122 0.000 2.531 320 R HA 0.575 4.915 4.340 0.000 0.000 0.260 320 R C 0.294 176.669 176.300 0.125 0.000 1.144 320 R CA -0.599 55.568 56.100 0.111 0.000 1.171 320 R CB 0.789 31.146 30.300 0.094 0.000 1.199 320 R HN 0.472 nan 8.270 nan 0.000 0.594 321 E N 0.230 120.506 120.200 0.126 0.000 2.354 321 E HA 0.324 4.674 4.350 0.000 0.000 0.283 321 E C -1.939 174.752 176.600 0.151 0.000 0.938 321 E CA -0.584 55.933 56.400 0.195 0.000 0.777 321 E CB 2.131 31.965 29.700 0.223 0.000 1.222 321 E HN 0.205 nan 8.360 nan 0.000 0.423 322 V N 4.217 124.224 119.914 0.156 0.000 2.569 322 V HA 0.456 4.576 4.120 0.000 0.000 0.301 322 V C -0.547 175.409 176.094 -0.230 0.000 1.044 322 V CA -0.736 61.560 62.300 -0.005 0.000 0.874 322 V CB 1.774 33.629 31.823 0.053 0.000 1.002 322 V HN 0.641 nan 8.190 nan 0.000 0.424 323 R N 4.080 124.330 120.500 -0.416 0.000 2.338 323 R HA 0.651 4.991 4.340 0.000 0.000 0.317 323 R C -1.604 174.485 176.300 -0.351 0.000 0.968 323 R CA -0.343 55.350 56.100 -0.678 0.000 0.849 323 R CB 1.035 30.990 30.300 -0.575 0.000 1.128 323 R HN 0.452 nan 8.270 nan 0.000 0.448 324 F N 1.558 121.306 119.950 -0.337 0.000 2.450 324 F HA 0.397 4.924 4.527 0.000 0.000 0.328 324 F C 0.333 176.061 175.800 -0.119 0.000 1.068 324 F CA -0.435 57.461 58.000 -0.173 0.000 1.007 324 F CB 1.644 40.569 39.000 -0.126 0.000 1.251 324 F HN 0.436 nan 8.300 nan 0.000 0.492 325 E N 2.422 122.670 120.200 0.081 0.000 2.222 325 E HA 0.349 4.699 4.350 0.000 0.000 0.267 325 E C -2.540 174.078 176.600 0.031 0.000 0.884 325 E CA -2.018 54.404 56.400 0.036 0.000 0.764 325 E CB 2.100 31.792 29.700 -0.014 0.000 1.169 325 E HN 0.231 nan 8.360 nan 0.000 0.413 326 P HA 0.250 nan 4.420 nan 0.000 0.278 326 P C -0.995 176.246 177.300 -0.099 0.000 1.258 326 P CA -0.495 62.560 63.100 -0.076 0.000 0.811 326 P CB 1.433 33.056 31.700 -0.129 0.000 1.063 327 V N 2.275 122.102 119.914 -0.145 0.000 2.888 327 V HA 0.314 4.434 4.120 0.000 0.000 0.309 327 V C -0.654 175.332 176.094 -0.181 0.000 1.114 327 V CA -1.279 60.941 62.300 -0.133 0.000 0.940 327 V CB 2.104 33.869 31.823 -0.097 0.000 1.021 327 V HN 0.477 nan 8.190 nan 0.000 0.426 328 L N 6.334 127.446 121.223 -0.186 0.000 2.410 328 L HA 0.546 4.886 4.340 0.000 0.000 0.273 328 L C -1.000 175.740 176.870 -0.216 0.000 1.152 328 L CA -0.005 54.685 54.840 -0.249 0.000 0.855 328 L CB 1.456 43.318 42.059 -0.328 0.000 1.129 328 L HN 0.595 nan 8.230 nan 0.000 0.463 329 V N 5.139 124.927 119.914 -0.211 0.000 2.409 329 V HA 0.283 4.403 4.120 0.000 0.000 0.290 329 V C -0.321 175.689 176.094 -0.141 0.000 1.017 329 V CA -0.787 61.424 62.300 -0.149 0.000 0.841 329 V CB 1.618 33.371 31.823 -0.117 0.000 1.003 329 V HN 0.741 nan 8.190 nan 0.000 0.426 330 E N 4.990 125.121 120.200 -0.116 0.000 2.289 330 E HA 0.553 4.903 4.350 0.000 0.000 0.278 330 E C -0.249 176.359 176.600 0.012 0.000 1.032 330 E CA -0.302 56.071 56.400 -0.045 0.000 0.854 330 E CB 1.492 31.205 29.700 0.021 0.000 1.046 330 E HN 0.543 nan 8.360 nan 0.000 0.409 331 R N 0.976 121.501 120.500 0.041 0.000 3.080 331 R HA 0.475 4.815 4.340 0.000 0.000 0.248 331 R C 0.698 177.040 176.300 0.071 0.000 1.324 331 R CA -0.550 55.578 56.100 0.046 0.000 1.036 331 R CB 0.377 30.695 30.300 0.030 0.000 1.360 331 R HN 0.506 nan 8.270 nan 0.000 0.479 332 A N 0.542 123.399 122.820 0.062 0.000 1.933 332 A HA -0.158 4.162 4.320 0.000 0.000 0.218 332 A C 1.871 179.495 177.584 0.067 0.000 1.175 332 A CA 2.114 54.190 52.037 0.066 0.000 0.628 332 A CB -0.778 18.254 19.000 0.054 0.000 0.814 332 A HN 0.716 nan 8.150 nan 0.000 0.444 333 S N -2.072 113.665 115.700 0.062 0.000 2.528 333 S HA -0.082 4.388 4.470 0.000 0.000 0.244 333 S C 1.352 175.978 174.600 0.044 0.000 0.982 333 S CA 1.894 60.127 58.200 0.056 0.000 0.953 333 S CB -0.379 62.858 63.200 0.062 0.000 0.754 333 S HN 0.497 nan 8.310 nan 0.000 0.529 334 T N -0.617 113.975 114.554 0.063 0.000 3.176 334 T HA 0.529 4.879 4.350 0.000 0.000 0.259 334 T C 0.936 175.716 174.700 0.133 0.000 0.978 334 T CA 0.946 63.067 62.100 0.036 0.000 1.050 334 T CB 0.085 69.017 68.868 0.107 0.000 1.136 334 T HN 0.938 nan 8.240 nan 0.000 0.465 335 G N 1.047 109.961 108.800 0.189 0.000 2.553 335 G HA2 -0.203 3.757 3.960 0.000 0.000 0.242 335 G HA3 -0.203 3.757 3.960 0.000 0.000 0.242 335 G C -0.272 174.813 174.900 0.309 0.000 1.277 335 G CA -0.071 45.157 45.100 0.215 0.000 0.910 335 G HN 0.562 nan 8.290 nan 0.000 0.576 336 T N 3.383 118.077 114.554 0.233 0.000 2.795 336 T HA 0.584 4.934 4.350 0.000 0.000 0.282 336 T C -0.804 173.885 174.700 -0.018 0.000 0.980 336 T CA -0.348 61.834 62.100 0.137 0.000 1.012 336 T CB 1.943 70.845 68.868 0.057 0.000 0.936 336 T HN 0.453 nan 8.240 nan 0.000 0.457 337 P HA -0.186 nan 4.420 nan 0.000 0.218 337 P C -1.772 175.140 177.300 -0.646 0.000 1.132 337 P CA 2.015 64.422 63.100 -1.154 0.000 0.968 337 P CB -0.853 30.404 31.700 -0.739 0.000 0.783 338 P HA 0.314 nan 4.420 nan 0.000 0.297 338 P C -0.873 176.322 177.300 -0.176 0.000 1.315 338 P CA 0.054 63.032 63.100 -0.204 0.000 0.807 338 P CB 0.482 32.123 31.700 -0.098 0.000 2.055 339 A N -0.421 122.336 122.820 -0.106 0.000 2.312 339 A HA 0.662 4.982 4.320 0.000 0.000 0.328 339 A C 0.438 177.979 177.584 -0.072 0.000 1.158 339 A CA -0.313 51.673 52.037 -0.085 0.000 0.821 339 A CB 0.133 19.099 19.000 -0.056 0.000 1.170 339 A HN 0.550 nan 8.150 nan 0.000 0.490 340 A N 0.000 122.780 122.820 -0.066 0.000 2.254 340 A HA 0.000 4.320 4.320 0.000 0.000 0.244 340 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 340 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 340 A HN 0.000 nan 8.150 nan 0.000 0.486