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 3ism_1_A DATA FIRST_RESID 67 DATA SEQUENCE TATPSRIGQI MKYGFPGLDH VRSHSDYVLS YDRRNRVPHW VFEHLTAESV DATA SEQUENCE AKNDAVDRSK CDFKQDESIH PFFRSQNTDY RRSGYDRGHM AAAGNHRLHQ DATA SEQUENCE KHCDETFYLS NMAPQVGQGF NRDAWNTLEA HVRRLTKTYS NVYVCTGPLY DATA SEQUENCE LPHKEDDGKS YVKYEVIGAN TVAVPTHFYK VIVGESADHK LHMESYVMPN DATA SEQUENCE QVISNDTPIS VFQVPPESVE RSAGLLFFDQ INRKQLTTIN GKKVA 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 67 T HA 0.000 nan 4.350 nan 0.000 0.228 67 T C 0.000 174.724 174.700 0.040 0.000 1.109 67 T CA 0.000 62.124 62.100 0.040 0.000 1.349 67 T CB 0.000 68.887 68.868 0.032 0.000 0.612 68 A N 0.578 123.427 122.820 0.048 0.000 2.302 68 A HA 0.748 5.066 4.320 -0.002 0.000 0.285 68 A C 1.424 179.030 177.584 0.036 0.000 1.105 68 A CA -0.093 51.971 52.037 0.045 0.000 0.816 68 A CB 0.658 19.693 19.000 0.058 0.000 1.067 68 A HN 0.375 nan 8.150 nan 0.000 0.489 69 T N 1.677 116.249 114.554 0.030 0.000 2.809 69 T HA 0.057 4.406 4.350 -0.002 0.000 0.260 69 T C -1.080 173.633 174.700 0.021 0.000 1.039 69 T CA 1.190 63.303 62.100 0.022 0.000 1.141 69 T CB -0.941 67.937 68.868 0.018 0.000 0.869 69 T HN 0.741 nan 8.240 nan 0.000 0.437 70 P HA 0.282 nan 4.420 nan 0.000 0.275 70 P C -0.442 176.874 177.300 0.027 0.000 1.228 70 P CA -0.157 62.955 63.100 0.020 0.000 0.786 70 P CB 0.578 32.288 31.700 0.018 0.000 0.927 71 S N 1.464 117.178 115.700 0.023 0.000 2.560 71 S HA 0.047 4.516 4.470 -0.002 0.000 0.284 71 S C 1.286 175.909 174.600 0.038 0.000 1.327 71 S CA -0.394 57.821 58.200 0.026 0.000 1.055 71 S CB 0.972 64.186 63.200 0.024 0.000 0.868 71 S HN 0.462 nan 8.310 nan 0.000 0.506 72 R N 2.415 122.940 120.500 0.041 0.000 2.096 72 R HA 0.013 4.352 4.340 -0.002 0.000 0.235 72 R C 2.050 178.390 176.300 0.067 0.000 1.127 72 R CA 1.803 57.940 56.100 0.061 0.000 0.968 72 R CB -0.815 29.514 30.300 0.049 0.000 0.861 72 R HN 0.903 nan 8.270 nan 0.000 0.440 73 I N -0.301 120.301 120.570 0.053 0.000 2.208 73 I HA -0.182 3.987 4.170 -0.002 0.000 0.245 73 I C 1.818 177.967 176.117 0.054 0.000 1.097 73 I CA 2.019 63.360 61.300 0.067 0.000 1.363 73 I CB -0.630 37.424 38.000 0.090 0.000 1.051 73 I HN 0.395 nan 8.210 nan 0.000 0.413 74 G N -0.225 108.607 108.800 0.053 0.000 2.422 74 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 74 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 74 G C 1.502 176.392 174.900 -0.017 0.000 1.146 74 G CA 0.645 45.762 45.100 0.029 0.000 0.769 74 G HN 0.522 nan 8.290 nan 0.000 0.547 75 Q N -0.305 119.502 119.800 0.011 0.000 2.049 75 Q HA 0.083 4.422 4.340 -0.002 0.000 0.198 75 Q C 2.619 178.643 176.000 0.039 0.000 0.971 75 Q CA 0.817 56.625 55.803 0.009 0.000 0.833 75 Q CB -0.138 28.638 28.738 0.064 0.000 0.896 75 Q HN 0.507 nan 8.270 nan 0.000 0.434 76 I N 0.369 120.997 120.570 0.097 0.000 2.315 76 I HA -0.196 3.973 4.170 -0.002 0.000 0.248 76 I C 1.517 177.611 176.117 -0.037 0.000 1.117 76 I CA 0.757 62.169 61.300 0.187 0.000 1.404 76 I CB -0.037 38.100 38.000 0.228 0.000 1.071 76 I HN 0.262 nan 8.210 nan 0.000 0.419 77 M N 0.520 119.971 119.600 -0.247 0.000 2.571 77 M HA 0.044 4.523 4.480 -0.002 0.000 0.235 77 M C 1.660 177.679 176.300 -0.469 0.000 1.216 77 M CA 0.322 55.265 55.300 -0.594 0.000 0.979 77 M CB -0.915 31.204 32.600 -0.802 0.000 1.616 77 M HN 0.173 nan 8.290 nan 0.000 0.469 78 K N 0.962 121.117 120.400 -0.407 0.000 2.097 78 K HA -0.226 4.092 4.320 -0.002 0.000 0.214 78 K C 0.784 177.027 176.600 -0.595 0.000 1.052 78 K CA 2.058 58.018 56.287 -0.545 0.000 0.932 78 K CB -0.063 31.933 32.500 -0.839 0.000 0.716 78 K HN 0.375 nan 8.250 nan 0.000 0.455 79 Y N -0.292 119.786 120.300 -0.371 0.000 2.468 79 Y HA 0.225 4.774 4.550 -0.002 0.000 0.268 79 Y C 0.754 176.495 175.900 -0.265 0.000 1.177 79 Y CA -0.067 57.888 58.100 -0.241 0.000 1.265 79 Y CB 1.239 39.671 38.460 -0.047 0.000 1.103 79 Y HN 0.364 nan 8.280 nan 0.000 0.522 80 G N -0.247 108.405 108.800 -0.247 0.000 2.392 80 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.677 80 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.677 80 G C -1.415 173.286 174.900 -0.330 0.000 1.334 80 G CA -1.319 43.691 45.100 -0.150 0.000 0.961 80 G HN -0.020 nan 8.290 nan 0.000 0.616 81 F N 1.124 120.926 119.950 -0.247 0.000 2.411 81 F HA 0.479 5.006 4.527 -0.001 0.000 0.352 81 F C -0.931 174.696 175.800 -0.288 0.000 1.123 81 F CA -1.718 56.126 58.000 -0.261 0.000 1.044 81 F CB 2.504 41.477 39.000 -0.045 0.000 1.135 81 F HN 0.250 nan 8.300 nan 0.000 0.461 82 P HA -0.018 nan 4.420 nan 0.000 0.218 82 P C 0.307 177.544 177.300 -0.105 0.000 1.148 82 P CA 0.875 63.728 63.100 -0.411 0.000 0.822 82 P CB 0.293 31.508 31.700 -0.809 0.000 0.784 83 G N -2.544 106.383 108.800 0.212 0.000 2.495 83 G HA2 0.441 4.400 3.960 -0.002 0.000 0.294 83 G HA3 0.441 4.400 3.960 -0.002 0.000 0.294 83 G C -1.203 174.003 174.900 0.510 0.000 1.397 83 G CA -0.606 44.692 45.100 0.331 0.000 0.790 83 G HN -0.009 nan 8.290 nan 0.000 0.486 84 L N 0.051 121.441 121.223 0.278 0.000 3.267 84 L HA 0.304 4.643 4.340 -0.002 0.000 0.289 84 L C -0.185 176.776 176.870 0.152 0.000 1.260 84 L CA -0.301 54.662 54.840 0.206 0.000 1.034 84 L CB 0.973 43.047 42.059 0.025 0.000 1.413 84 L HN 0.361 nan 8.230 nan 0.000 0.594 85 D N 0.531 121.022 120.400 0.152 0.000 2.338 85 D HA 0.085 4.724 4.640 -0.002 0.000 0.255 85 D C 0.348 176.793 176.300 0.242 0.000 1.237 85 D CA 0.193 54.280 54.000 0.146 0.000 0.883 85 D CB 0.200 41.041 40.800 0.068 0.000 1.087 85 D HN 0.153 nan 8.370 nan 0.000 0.485 86 H N 1.380 120.496 119.070 0.078 0.000 2.750 86 H HA -0.166 4.388 4.556 -0.002 0.000 0.327 86 H C -1.006 174.354 175.328 0.054 0.000 1.199 86 H CA 0.225 56.320 56.048 0.079 0.000 1.149 86 H CB -1.188 28.653 29.762 0.132 0.000 1.543 86 H HN 0.069 nan 8.280 nan 0.000 0.427 87 V N 3.179 123.103 119.914 0.016 0.000 2.461 87 V HA 0.342 4.461 4.120 -0.002 0.000 0.275 87 V C 0.851 176.903 176.094 -0.070 0.000 1.047 87 V CA 0.011 62.318 62.300 0.012 0.000 0.955 87 V CB 1.345 33.273 31.823 0.175 0.000 0.988 87 V HN 0.412 nan 8.190 nan 0.000 0.471 88 R N 3.078 123.518 120.500 -0.100 0.000 2.599 88 R HA 0.647 4.986 4.340 -0.002 0.000 0.295 88 R C -0.665 175.504 176.300 -0.217 0.000 0.963 88 R CA -0.497 55.479 56.100 -0.207 0.000 0.883 88 R CB 1.888 32.022 30.300 -0.277 0.000 1.171 88 R HN 0.551 nan 8.270 nan 0.000 0.450 89 S N 2.249 117.787 115.700 -0.270 0.000 2.438 89 S HA 0.278 4.747 4.470 -0.002 0.000 0.316 89 S C -0.266 174.070 174.600 -0.440 0.000 1.084 89 S CA -0.608 57.451 58.200 -0.234 0.000 1.107 89 S CB 0.253 63.391 63.200 -0.103 0.000 0.981 89 S HN 0.508 nan 8.310 nan 0.000 0.466 90 H N 2.445 121.307 119.070 -0.347 0.000 2.497 90 H HA 0.321 4.876 4.556 -0.001 0.000 0.331 90 H C 1.387 176.585 175.328 -0.217 0.000 1.457 90 H CA -0.546 55.303 56.048 -0.332 0.000 1.459 90 H CB 0.744 30.137 29.762 -0.614 0.000 1.728 90 H HN 0.595 nan 8.280 nan 0.000 0.691 91 S N -0.327 115.350 115.700 -0.038 0.000 2.399 91 S HA -0.149 4.320 4.470 -0.002 0.000 0.231 91 S C 0.882 175.315 174.600 -0.279 0.000 1.022 91 S CA 1.742 59.834 58.200 -0.180 0.000 0.983 91 S CB -0.014 63.035 63.200 -0.252 0.000 0.803 91 S HN 0.585 nan 8.310 nan 0.000 0.480 92 D N -0.877 119.412 120.400 -0.185 0.000 2.594 92 D HA 0.234 4.873 4.640 -0.002 0.000 0.256 92 D C -0.652 175.751 176.300 0.172 0.000 1.393 92 D CA -0.518 53.459 54.000 -0.038 0.000 0.797 92 D CB 0.548 41.329 40.800 -0.032 0.000 1.110 92 D HN 0.507 nan 8.370 nan 0.000 0.495 93 Y N -2.467 117.828 120.300 -0.008 0.000 2.638 93 Y HA 0.699 5.249 4.550 -0.000 0.000 0.335 93 Y C -1.749 174.273 175.900 0.203 0.000 1.155 93 Y CA -1.312 56.856 58.100 0.114 0.000 1.046 93 Y CB 0.897 39.370 38.460 0.020 0.000 1.303 93 Y HN -0.278 nan 8.280 nan 0.000 0.460 94 V N 3.116 123.235 119.914 0.342 0.000 2.604 94 V HA 0.610 4.728 4.120 -0.002 0.000 0.305 94 V C -0.938 175.362 176.094 0.343 0.000 1.043 94 V CA -0.769 61.683 62.300 0.254 0.000 0.888 94 V CB 1.724 33.748 31.823 0.335 0.000 0.995 94 V HN 0.839 nan 8.190 nan 0.000 0.429 95 L N 3.186 124.472 121.223 0.104 0.000 2.408 95 L HA 0.770 5.109 4.340 -0.002 0.000 0.268 95 L C -0.374 176.311 176.870 -0.310 0.000 0.986 95 L CA -0.076 54.770 54.840 0.010 0.000 0.820 95 L CB 2.331 44.523 42.059 0.221 0.000 1.303 95 L HN 0.701 nan 8.230 nan 0.000 0.411 96 S N 3.254 118.531 115.700 -0.705 0.000 2.449 96 S HA 0.454 4.923 4.470 -0.002 0.000 0.310 96 S C -1.313 173.241 174.600 -0.077 0.000 1.096 96 S CA -0.347 57.525 58.200 -0.546 0.000 1.095 96 S CB 0.728 63.184 63.200 -1.239 0.000 1.007 96 S HN 0.515 nan 8.310 nan 0.000 0.474 97 Y N 3.735 124.052 120.300 0.028 0.000 2.330 97 Y HA 0.421 4.969 4.550 -0.002 0.000 0.336 97 Y C -0.183 175.665 175.900 -0.087 0.000 1.036 97 Y CA -0.845 57.277 58.100 0.037 0.000 1.125 97 Y CB 1.185 39.754 38.460 0.182 0.000 1.194 97 Y HN 0.655 nan 8.280 nan 0.000 0.469 98 D N 5.628 125.471 120.400 -0.927 0.000 2.456 98 D HA 0.196 4.835 4.640 -0.002 0.000 0.219 98 D C 0.731 176.522 176.300 -0.849 0.000 1.126 98 D CA 0.004 53.372 54.000 -1.054 0.000 0.890 98 D CB 0.559 40.647 40.800 -1.187 0.000 1.025 98 D HN 0.747 nan 8.370 nan 0.000 0.511 99 R N 2.314 122.474 120.500 -0.568 0.000 2.115 99 R HA -0.064 4.275 4.340 -0.002 0.000 0.230 99 R C 2.017 178.102 176.300 -0.359 0.000 1.111 99 R CA 0.749 56.565 56.100 -0.473 0.000 0.976 99 R CB 0.197 29.968 30.300 -0.882 0.000 0.870 99 R HN 0.326 nan 8.270 nan 0.000 0.445 100 R N 0.581 120.879 120.500 -0.336 0.000 2.081 100 R HA -0.063 4.276 4.340 -0.002 0.000 0.235 100 R C 1.254 177.471 176.300 -0.139 0.000 1.131 100 R CA 1.494 57.481 56.100 -0.189 0.000 0.960 100 R CB 0.084 30.285 30.300 -0.165 0.000 0.856 100 R HN 0.162 nan 8.270 nan 0.000 0.436 101 N N -0.010 118.551 118.700 -0.233 0.000 2.325 101 N HA 0.014 4.753 4.740 -0.002 0.000 0.182 101 N C -0.284 175.141 175.510 -0.140 0.000 1.088 101 N CA 0.232 53.171 53.050 -0.186 0.000 0.879 101 N CB 0.586 38.915 38.487 -0.262 0.000 0.983 101 N HN 0.032 nan 8.380 nan 0.000 0.471 102 R N -0.734 119.642 120.500 -0.207 0.000 3.651 102 R HA -0.125 4.214 4.340 -0.002 0.000 0.292 102 R C -0.533 175.741 176.300 -0.044 0.000 1.161 102 R CA 0.683 56.757 56.100 -0.043 0.000 0.787 102 R CB -2.405 27.981 30.300 0.142 0.000 1.249 102 R HN 0.211 nan 8.270 nan 0.000 0.476 103 V N -6.239 113.486 119.914 -0.313 0.000 3.202 103 V HA 0.915 5.034 4.120 -0.002 0.000 0.306 103 V C -2.666 173.252 176.094 -0.293 0.000 1.283 103 V CA -2.892 59.349 62.300 -0.098 0.000 1.065 103 V CB 2.889 34.725 31.823 0.021 0.000 1.079 103 V HN -0.162 nan 8.190 nan 0.000 0.448 104 P HA 0.343 nan 4.420 nan 0.000 0.272 104 P C 0.243 177.518 177.300 -0.041 0.000 1.223 104 P CA 0.034 63.129 63.100 -0.008 0.000 0.784 104 P CB 0.309 32.101 31.700 0.154 0.000 0.923 105 H N 1.178 120.253 119.070 0.007 0.000 2.326 105 H HA -0.012 4.543 4.556 -0.002 0.000 0.301 105 H C 0.394 175.950 175.328 0.381 0.000 1.081 105 H CA 1.696 57.842 56.048 0.163 0.000 1.334 105 H CB 0.115 29.957 29.762 0.133 0.000 1.385 105 H HN 0.583 nan 8.280 nan 0.000 0.504 106 W N -0.717 120.836 121.300 0.421 0.000 3.153 106 W HA 0.447 5.106 4.660 -0.003 0.000 0.316 106 W C -1.489 175.243 176.519 0.355 0.000 1.255 106 W CA -1.116 56.459 57.345 0.383 0.000 1.192 106 W CB 0.718 30.475 29.460 0.495 0.000 1.400 106 W HN -0.178 nan 8.180 nan 0.000 0.568 107 V N -0.639 119.672 119.914 0.663 0.000 2.960 107 V HA 0.860 4.979 4.120 -0.002 0.000 0.315 107 V C -1.883 174.646 176.094 0.725 0.000 1.087 107 V CA -0.899 61.796 62.300 0.658 0.000 0.982 107 V CB 2.511 34.598 31.823 0.441 0.000 1.039 107 V HN 0.538 nan 8.190 nan 0.000 0.437 108 F N 0.714 121.037 119.950 0.622 0.000 2.556 108 F HA 0.757 5.283 4.527 -0.001 0.000 0.314 108 F C 0.003 176.040 175.800 0.394 0.000 1.106 108 F CA -0.235 58.023 58.000 0.429 0.000 0.911 108 F CB 2.284 41.463 39.000 0.298 0.000 1.190 108 F HN 0.754 nan 8.300 nan 0.000 0.448 109 E N 2.144 122.668 120.200 0.539 0.000 2.343 109 E HA 0.245 4.594 4.350 -0.002 0.000 0.270 109 E C -1.557 175.309 176.600 0.443 0.000 0.895 109 E CA -0.949 55.733 56.400 0.471 0.000 0.767 109 E CB 2.578 32.476 29.700 0.329 0.000 1.248 109 E HN 0.578 nan 8.360 nan 0.000 0.440 110 H N 3.720 122.907 119.070 0.196 0.000 2.708 110 H HA 0.394 4.949 4.556 -0.001 0.000 0.320 110 H C -1.333 173.939 175.328 -0.094 0.000 0.991 110 H CA -0.632 55.356 56.048 -0.100 0.000 1.243 110 H CB 0.576 30.246 29.762 -0.153 0.000 1.446 110 H HN 0.358 nan 8.280 nan 0.000 0.502 111 L N 4.441 125.463 121.223 -0.335 0.000 2.331 111 L HA 0.463 4.802 4.340 -0.002 0.000 0.275 111 L C 0.330 176.993 176.870 -0.344 0.000 1.022 111 L CA -0.803 53.845 54.840 -0.320 0.000 0.812 111 L CB 2.047 44.000 42.059 -0.177 0.000 1.257 111 L HN 0.684 nan 8.230 nan 0.000 0.435 112 T N -2.370 112.027 114.554 -0.261 0.000 2.883 112 T HA 0.544 4.893 4.350 -0.002 0.000 0.296 112 T C 0.760 175.404 174.700 -0.093 0.000 1.117 112 T CA -0.123 61.893 62.100 -0.141 0.000 1.006 112 T CB 1.856 70.653 68.868 -0.119 0.000 1.191 112 T HN 0.564 nan 8.240 nan 0.000 0.508 113 A N 0.368 123.156 122.820 -0.054 0.000 1.927 113 A HA -0.157 4.162 4.320 -0.002 0.000 0.220 113 A C 2.156 179.710 177.584 -0.050 0.000 1.185 113 A CA 2.341 54.348 52.037 -0.050 0.000 0.639 113 A CB -1.235 17.745 19.000 -0.033 0.000 0.820 113 A HN 1.016 nan 8.150 nan 0.000 0.451 114 E N 0.002 120.178 120.200 -0.039 0.000 2.051 114 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 114 E C 2.198 178.778 176.600 -0.033 0.000 0.991 114 E CA 1.660 58.043 56.400 -0.028 0.000 0.799 114 E CB -0.129 29.565 29.700 -0.009 0.000 0.748 114 E HN 0.765 nan 8.360 nan 0.000 0.449 115 S N -0.172 115.498 115.700 -0.050 0.000 2.489 115 S HA -0.076 4.393 4.470 -0.002 0.000 0.228 115 S C 1.788 176.346 174.600 -0.070 0.000 0.995 115 S CA 0.797 58.974 58.200 -0.038 0.000 0.934 115 S CB 0.295 63.466 63.200 -0.049 0.000 0.771 115 S HN 0.256 nan 8.310 nan 0.000 0.522 116 V N -1.849 118.008 119.914 -0.095 0.000 3.483 116 V HA 0.716 4.835 4.120 -0.002 0.000 0.301 116 V C 0.603 176.647 176.094 -0.083 0.000 1.389 116 V CA -0.397 61.837 62.300 -0.111 0.000 1.101 116 V CB -0.815 30.924 31.823 -0.139 0.000 0.971 116 V HN 0.556 nan 8.190 nan 0.000 0.434 117 A N 0.820 123.602 122.820 -0.062 0.000 2.354 117 A HA 0.499 4.818 4.320 -0.002 0.000 0.269 117 A C 0.401 177.956 177.584 -0.049 0.000 1.109 117 A CA -0.508 51.498 52.037 -0.053 0.000 0.800 117 A CB 0.169 19.143 19.000 -0.042 0.000 1.045 117 A HN 0.558 nan 8.150 nan 0.000 0.489 118 K N 1.608 121.978 120.400 -0.049 0.000 2.511 118 K HA -0.006 4.313 4.320 -0.002 0.000 0.280 118 K C -0.270 176.304 176.600 -0.043 0.000 1.008 118 K CA 0.461 56.721 56.287 -0.046 0.000 1.050 118 K CB 0.142 32.615 32.500 -0.044 0.000 0.889 118 K HN 0.664 nan 8.250 nan 0.000 0.484 119 N N 2.195 120.867 118.700 -0.046 0.000 2.352 119 N HA 0.022 4.761 4.740 -0.002 0.000 0.291 119 N C 0.081 175.557 175.510 -0.056 0.000 1.040 119 N CA -0.711 52.309 53.050 -0.049 0.000 0.864 119 N CB 1.312 39.767 38.487 -0.054 0.000 1.440 119 N HN 0.584 nan 8.380 nan 0.000 0.483 120 D N 2.386 122.754 120.400 -0.053 0.000 2.182 120 D HA -0.158 4.481 4.640 -0.002 0.000 0.201 120 D C 0.947 177.205 176.300 -0.070 0.000 0.986 120 D CA 1.004 54.971 54.000 -0.054 0.000 0.847 120 D CB -0.127 40.645 40.800 -0.046 0.000 0.942 120 D HN 0.449 nan 8.370 nan 0.000 0.467 121 A N 0.290 123.059 122.820 -0.086 0.000 2.238 121 A HA 0.305 4.624 4.320 -0.002 0.000 0.208 121 A C 0.747 178.240 177.584 -0.151 0.000 1.177 121 A CA -0.153 51.810 52.037 -0.122 0.000 0.804 121 A CB 0.247 19.161 19.000 -0.144 0.000 0.823 121 A HN 0.138 nan 8.150 nan 0.000 0.482 122 V N 1.096 120.942 119.914 -0.114 0.000 2.409 122 V HA 0.377 4.496 4.120 -0.002 0.000 0.291 122 V C -1.274 174.774 176.094 -0.077 0.000 1.020 122 V CA -0.707 61.533 62.300 -0.100 0.000 0.848 122 V CB 1.641 33.420 31.823 -0.072 0.000 0.990 122 V HN 0.339 nan 8.190 nan 0.000 0.430 123 D N 3.670 124.021 120.400 -0.082 0.000 2.440 123 D HA 0.269 4.908 4.640 -0.002 0.000 0.252 123 D C 1.000 177.244 176.300 -0.092 0.000 1.180 123 D CA -0.545 53.408 54.000 -0.078 0.000 0.894 123 D CB 1.255 42.007 40.800 -0.081 0.000 1.111 123 D HN 0.421 nan 8.370 nan 0.000 0.544 124 R N 1.820 122.277 120.500 -0.071 0.000 2.159 124 R HA -0.144 4.195 4.340 -0.002 0.000 0.237 124 R C 1.570 177.770 176.300 -0.168 0.000 1.131 124 R CA 1.684 57.737 56.100 -0.078 0.000 0.982 124 R CB 0.134 30.435 30.300 0.002 0.000 0.868 124 R HN 0.439 nan 8.270 nan 0.000 0.453 125 S N -0.162 115.462 115.700 -0.127 0.000 2.515 125 S HA -0.055 4.414 4.470 -0.002 0.000 0.231 125 S C 1.343 175.837 174.600 -0.177 0.000 0.987 125 S CA 0.686 58.806 58.200 -0.134 0.000 0.936 125 S CB 0.056 63.208 63.200 -0.081 0.000 0.766 125 S HN 0.332 nan 8.310 nan 0.000 0.528 126 K N 0.196 120.482 120.400 -0.191 0.000 2.459 126 K HA 0.180 4.499 4.320 -0.002 0.000 0.193 126 K C -0.053 176.371 176.600 -0.294 0.000 1.030 126 K CA -0.052 56.119 56.287 -0.194 0.000 1.026 126 K CB -0.166 32.247 32.500 -0.144 0.000 0.809 126 K HN 0.407 nan 8.250 nan 0.000 0.504 127 C N 2.159 121.163 119.300 -0.494 0.000 2.401 127 C HA 0.317 4.776 4.460 -0.002 0.000 0.365 127 C C -0.124 174.345 174.990 -0.869 0.000 1.250 127 C CA -1.187 57.343 59.018 -0.813 0.000 2.131 127 C CB 0.422 27.249 27.740 -1.521 0.000 2.445 127 C HN 0.300 nan 8.230 nan 0.000 0.550 128 D N 0.921 120.943 120.400 -0.630 0.000 2.362 128 D HA 0.378 5.017 4.640 -0.002 0.000 0.247 128 D C -0.587 175.591 176.300 -0.204 0.000 1.050 128 D CA -0.345 53.453 54.000 -0.337 0.000 0.839 128 D CB 0.959 41.671 40.800 -0.147 0.000 1.283 128 D HN 0.291 nan 8.370 nan 0.000 0.477 129 F N 2.278 122.265 119.950 0.061 0.000 2.571 129 F HA 0.092 4.618 4.527 -0.003 0.000 0.384 129 F C 1.361 177.192 175.800 0.051 0.000 1.058 129 F CA 0.238 58.309 58.000 0.119 0.000 1.200 129 F CB 0.334 39.383 39.000 0.081 0.000 1.077 129 F HN 0.078 nan 8.300 nan 0.000 0.558 130 K N 3.780 124.320 120.400 0.235 0.000 2.502 130 K HA 0.399 4.718 4.320 -0.002 0.000 0.257 130 K C -1.159 175.592 176.600 0.252 0.000 0.938 130 K CA -1.206 55.193 56.287 0.187 0.000 0.819 130 K CB 1.875 34.442 32.500 0.113 0.000 1.333 130 K HN 0.661 nan 8.250 nan 0.000 0.434 131 Q N 1.442 121.369 119.800 0.211 0.000 2.395 131 Q HA 0.017 4.356 4.340 -0.002 0.000 0.271 131 Q C -0.864 175.275 176.000 0.233 0.000 1.026 131 Q CA 0.021 55.943 55.803 0.199 0.000 0.900 131 Q CB 0.607 29.427 28.738 0.137 0.000 1.266 131 Q HN 0.559 nan 8.270 nan 0.000 0.430 132 D N 2.080 122.565 120.400 0.142 0.000 2.411 132 D HA 0.070 4.709 4.640 -0.002 0.000 0.225 132 D C -0.067 176.202 176.300 -0.052 0.000 1.156 132 D CA -0.122 53.865 54.000 -0.021 0.000 0.874 132 D CB 0.798 41.505 40.800 -0.155 0.000 1.034 132 D HN 0.649 nan 8.370 nan 0.000 0.502 133 E N 1.018 121.198 120.200 -0.034 0.000 2.478 133 E HA -0.110 4.239 4.350 -0.002 0.000 0.198 133 E C 1.586 178.143 176.600 -0.073 0.000 1.046 133 E CA 0.355 56.733 56.400 -0.036 0.000 0.870 133 E CB 0.242 29.938 29.700 -0.007 0.000 0.818 133 E HN 0.443 nan 8.360 nan 0.000 0.527 134 S N 0.204 115.831 115.700 -0.122 0.000 2.562 134 S HA 0.015 4.484 4.470 -0.002 0.000 0.221 134 S C 0.881 175.438 174.600 -0.072 0.000 0.975 134 S CA -0.092 58.036 58.200 -0.119 0.000 0.918 134 S CB 0.081 63.172 63.200 -0.181 0.000 0.772 134 S HN -0.020 nan 8.310 nan 0.000 0.531 135 I N 3.065 123.597 120.570 -0.064 0.000 2.396 135 I HA 0.260 4.429 4.170 -0.002 0.000 0.292 135 I C 0.880 177.054 176.117 0.095 0.000 0.999 135 I CA -0.732 60.590 61.300 0.037 0.000 1.310 135 I CB 0.329 38.278 38.000 -0.086 0.000 1.404 135 I HN 0.350 nan 8.210 nan 0.000 0.496 136 H N 8.357 127.492 119.070 0.108 0.000 3.001 136 H HA 0.014 4.569 4.556 -0.002 0.000 0.334 136 H C -1.615 173.635 175.328 -0.129 0.000 1.034 136 H CA -0.680 55.343 56.048 -0.043 0.000 1.420 136 H CB 1.304 31.043 29.762 -0.037 0.000 1.405 136 H HN 0.288 nan 8.280 nan 0.000 0.593 137 P HA -0.218 nan 4.420 nan 0.000 0.217 137 P C 1.418 178.740 177.300 0.037 0.000 1.151 137 P CA 1.248 64.241 63.100 -0.178 0.000 0.849 137 P CB -0.078 31.455 31.700 -0.278 0.000 0.787 138 F N -2.150 117.692 119.950 -0.181 0.000 2.269 138 F HA -0.066 4.460 4.527 -0.002 0.000 0.301 138 F C 1.654 177.223 175.800 -0.385 0.000 1.082 138 F CA 0.701 58.431 58.000 -0.450 0.000 1.360 138 F CB -1.376 37.034 39.000 -0.983 0.000 1.041 138 F HN -0.074 nan 8.300 nan 0.000 0.512 139 F N -1.099 119.074 119.950 0.372 0.000 2.688 139 F HA 0.295 4.821 4.527 -0.002 0.000 0.310 139 F C 0.892 176.882 175.800 0.317 0.000 1.098 139 F CA -0.884 57.293 58.000 0.296 0.000 1.228 139 F CB -0.464 38.707 39.000 0.286 0.000 1.042 139 F HN -0.366 nan 8.300 nan 0.000 0.557 140 R N 1.831 122.524 120.500 0.322 0.000 2.234 140 R HA 0.355 4.693 4.340 -0.002 0.000 0.324 140 R C 0.392 176.837 176.300 0.242 0.000 1.054 140 R CA -0.127 56.118 56.100 0.242 0.000 0.912 140 R CB 0.739 31.119 30.300 0.133 0.000 1.030 140 R HN 0.255 nan 8.270 nan 0.000 0.455 141 S N 3.479 119.352 115.700 0.289 0.000 2.585 141 S HA 0.228 4.697 4.470 -0.002 0.000 0.273 141 S C -0.277 174.465 174.600 0.236 0.000 1.339 141 S CA -0.713 57.647 58.200 0.266 0.000 1.028 141 S CB 1.696 65.107 63.200 0.352 0.000 0.906 141 S HN 0.500 nan 8.310 nan 0.000 0.528 142 Q N 0.769 120.705 119.800 0.226 0.000 2.423 142 Q HA 0.407 4.746 4.340 -0.002 0.000 0.278 142 Q C 0.381 176.522 176.000 0.235 0.000 1.097 142 Q CA -0.965 54.952 55.803 0.190 0.000 0.809 142 Q CB 1.468 30.285 28.738 0.132 0.000 1.391 142 Q HN 0.700 nan 8.270 nan 0.000 0.428 143 N N 0.523 119.327 118.700 0.173 0.000 2.137 143 N HA -0.157 4.582 4.740 -0.002 0.000 0.190 143 N C 1.549 177.153 175.510 0.157 0.000 1.017 143 N CA 2.235 55.374 53.050 0.148 0.000 0.859 143 N CB -0.171 38.370 38.487 0.090 0.000 1.002 143 N HN 0.782 nan 8.380 nan 0.000 0.428 144 T N -0.966 113.659 114.554 0.119 0.000 2.822 144 T HA -0.131 4.218 4.350 -0.002 0.000 0.270 144 T C 1.271 176.020 174.700 0.082 0.000 1.064 144 T CA 1.244 63.398 62.100 0.088 0.000 1.131 144 T CB -0.168 68.740 68.868 0.066 0.000 0.858 144 T HN 0.098 nan 8.240 nan 0.000 0.483 145 D N 0.312 120.770 120.400 0.095 0.000 2.183 145 D HA -0.012 4.627 4.640 -0.002 0.000 0.203 145 D C 1.541 177.798 176.300 -0.072 0.000 0.969 145 D CA 1.073 55.071 54.000 -0.004 0.000 0.842 145 D CB -0.196 40.570 40.800 -0.056 0.000 0.957 145 D HN 0.539 nan 8.370 nan 0.000 0.484 146 Y N 0.234 120.550 120.300 0.026 0.000 2.476 146 Y HA 0.083 4.632 4.550 -0.002 0.000 0.283 146 Y C 1.047 176.959 175.900 0.019 0.000 1.109 146 Y CA -0.328 57.786 58.100 0.023 0.000 1.246 146 Y CB 0.177 38.615 38.460 -0.037 0.000 1.068 146 Y HN -0.252 nan 8.280 nan 0.000 0.552 147 R N 1.808 122.400 120.500 0.154 0.000 2.484 147 R HA 0.011 4.350 4.340 -0.002 0.000 0.293 147 R C 0.242 176.582 176.300 0.066 0.000 1.023 147 R CA 0.023 56.177 56.100 0.090 0.000 1.037 147 R CB -0.242 30.098 30.300 0.066 0.000 0.951 147 R HN 0.330 nan 8.270 nan 0.000 0.418 148 R N 1.809 122.339 120.500 0.050 0.000 3.758 148 R HA -0.231 4.108 4.340 -0.002 0.000 0.299 148 R C 0.745 177.061 176.300 0.027 0.000 1.182 148 R CA 1.155 57.271 56.100 0.027 0.000 0.809 148 R CB -2.274 28.038 30.300 0.020 0.000 1.249 148 R HN 0.886 nan 8.270 nan 0.000 0.497 149 S N -1.483 114.252 115.700 0.058 0.000 2.489 149 S HA 0.127 4.596 4.470 -0.002 0.000 0.228 149 S C 1.619 176.214 174.600 -0.007 0.000 0.995 149 S CA 0.671 58.923 58.200 0.086 0.000 0.934 149 S CB 0.779 64.082 63.200 0.173 0.000 0.771 149 S HN 0.928 nan 8.310 nan 0.000 0.522 150 G N -0.333 108.407 108.800 -0.099 0.000 2.176 150 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.253 150 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.253 150 G C -0.184 174.406 174.900 -0.516 0.000 0.979 150 G CA 0.288 45.195 45.100 -0.321 0.000 0.641 150 G HN 0.595 nan 8.290 nan 0.000 0.530 151 Y N 0.474 120.810 120.300 0.060 0.000 2.462 151 Y HA 0.577 5.126 4.550 -0.002 0.000 0.346 151 Y C 0.077 176.055 175.900 0.130 0.000 0.976 151 Y CA -1.172 56.986 58.100 0.096 0.000 1.044 151 Y CB 1.501 40.025 38.460 0.106 0.000 1.230 151 Y HN -0.014 nan 8.280 nan 0.000 0.455 152 D N 1.270 121.820 120.400 0.251 0.000 2.339 152 D HA 0.211 4.850 4.640 -0.002 0.000 0.245 152 D C -0.326 176.001 176.300 0.045 0.000 1.115 152 D CA -0.334 53.730 54.000 0.106 0.000 0.917 152 D CB 0.650 41.492 40.800 0.070 0.000 1.192 152 D HN 0.355 nan 8.370 nan 0.000 0.428 153 R N 0.745 121.048 120.500 -0.327 0.000 2.309 153 R HA 0.409 4.748 4.340 -0.002 0.000 0.331 153 R C 0.449 176.578 176.300 -0.285 0.000 1.116 153 R CA -0.242 55.437 56.100 -0.702 0.000 0.970 153 R CB 0.372 29.876 30.300 -1.327 0.000 1.024 153 R HN 0.313 nan 8.270 nan 0.000 0.472 154 G N 2.594 111.300 108.800 -0.156 0.000 2.377 154 G HA2 0.135 4.094 3.960 -0.002 0.000 0.316 154 G HA3 0.135 4.094 3.960 -0.002 0.000 0.316 154 G C -0.698 174.135 174.900 -0.110 0.000 1.115 154 G CA -0.575 44.459 45.100 -0.111 0.000 0.952 154 G HN 0.608 nan 8.290 nan 0.000 0.441 155 H N 2.857 121.857 119.070 -0.117 0.000 3.034 155 H HA 0.004 4.560 4.556 -0.001 0.000 0.324 155 H C 1.423 176.700 175.328 -0.085 0.000 1.015 155 H CA 0.057 56.028 56.048 -0.129 0.000 1.429 155 H CB 1.082 30.727 29.762 -0.195 0.000 1.429 155 H HN 0.313 nan 8.280 nan 0.000 0.585 156 M N 1.908 121.534 119.600 0.044 0.000 2.171 156 M HA 0.086 4.565 4.480 -0.002 0.000 0.260 156 M C 1.117 177.461 176.300 0.073 0.000 1.087 156 M CA 0.706 56.057 55.300 0.084 0.000 1.154 156 M CB -0.602 32.067 32.600 0.116 0.000 1.331 156 M HN 0.614 nan 8.290 nan 0.000 0.431 157 A N 1.697 124.493 122.820 -0.040 0.000 2.437 157 A HA 0.565 4.884 4.320 -0.002 0.000 0.303 157 A C 0.276 177.803 177.584 -0.095 0.000 1.324 157 A CA -0.323 51.629 52.037 -0.142 0.000 0.983 157 A CB -0.590 17.994 19.000 -0.694 0.000 1.142 157 A HN 0.416 nan 8.150 nan 0.000 0.541 158 A N 2.309 125.087 122.820 -0.070 0.000 2.462 158 A HA 0.501 4.820 4.320 -0.002 0.000 0.243 158 A C 1.537 178.995 177.584 -0.210 0.000 1.076 158 A CA 0.257 52.165 52.037 -0.215 0.000 0.773 158 A CB 0.053 18.916 19.000 -0.228 0.000 1.010 158 A HN 1.836 nan 8.150 nan 0.000 0.493 159 A N 2.416 124.957 122.820 -0.466 0.000 1.933 159 A HA 0.081 4.400 4.320 -0.002 0.000 0.218 159 A C 2.128 179.659 177.584 -0.087 0.000 1.175 159 A CA 2.033 53.938 52.037 -0.220 0.000 0.628 159 A CB -1.055 17.783 19.000 -0.269 0.000 0.814 159 A HN 1.455 nan 8.150 nan 0.000 0.444 160 G N -0.423 108.276 108.800 -0.168 0.000 2.559 160 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.216 160 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.216 160 G C 1.029 175.819 174.900 -0.184 0.000 1.126 160 G CA 0.811 45.825 45.100 -0.144 0.000 0.778 160 G HN 0.538 nan 8.290 nan 0.000 0.543 161 N N 0.614 119.144 118.700 -0.282 0.000 2.461 161 N HA 0.025 4.764 4.740 -0.002 0.000 0.188 161 N C -0.079 175.005 175.510 -0.710 0.000 1.134 161 N CA 0.399 53.138 53.050 -0.518 0.000 0.878 161 N CB 0.168 38.240 38.487 -0.692 0.000 0.972 161 N HN 0.400 nan 8.380 nan 0.000 0.456 162 H N -0.462 118.608 119.070 -0.001 0.000 2.488 162 H HA 0.339 4.894 4.556 -0.001 0.000 0.237 162 H C 0.127 175.512 175.328 0.096 0.000 1.395 162 H CA -0.194 55.905 56.048 0.085 0.000 1.491 162 H CB 0.525 30.366 29.762 0.133 0.000 1.567 162 H HN 0.012 nan 8.280 nan 0.000 0.508 163 R N 0.845 121.407 120.500 0.104 0.000 2.546 163 R HA 0.238 4.577 4.340 -0.002 0.000 0.320 163 R C 1.325 177.640 176.300 0.025 0.000 1.021 163 R CA 0.000 56.127 56.100 0.044 0.000 1.088 163 R CB 0.691 30.983 30.300 -0.012 0.000 1.278 163 R HN 0.262 nan 8.270 nan 0.000 0.557 164 L N -0.551 120.716 121.223 0.073 0.000 2.240 164 L HA 0.044 4.383 4.340 -0.002 0.000 0.211 164 L C 0.817 177.634 176.870 -0.088 0.000 1.106 164 L CA 0.939 55.789 54.840 0.018 0.000 0.793 164 L CB -0.027 42.100 42.059 0.113 0.000 0.927 164 L HN 0.277 nan 8.230 nan 0.000 0.446 165 H N -1.693 117.174 119.070 -0.338 0.000 3.079 165 H HA 0.052 4.608 4.556 -0.001 0.000 0.356 165 H C -0.083 175.134 175.328 -0.186 0.000 1.221 165 H CA -0.479 55.355 56.048 -0.358 0.000 1.185 165 H CB 1.749 31.134 29.762 -0.628 0.000 1.882 165 H HN -0.188 nan 8.280 nan 0.000 0.543 166 Q N 3.354 122.988 119.800 -0.276 0.000 2.096 166 Q HA -0.195 4.144 4.340 -0.002 0.000 0.208 166 Q C 1.941 178.024 176.000 0.139 0.000 0.993 166 Q CA 2.734 58.494 55.803 -0.072 0.000 0.862 166 Q CB -0.049 28.589 28.738 -0.166 0.000 0.915 166 Q HN 0.661 nan 8.270 nan 0.000 0.416 167 K N -1.299 119.325 120.400 0.373 0.000 2.103 167 K HA -0.218 4.101 4.320 -0.002 0.000 0.207 167 K C 1.918 178.724 176.600 0.343 0.000 1.048 167 K CA 1.723 58.195 56.287 0.308 0.000 0.930 167 K CB -0.286 32.378 32.500 0.274 0.000 0.716 167 K HN 0.567 nan 8.250 nan 0.000 0.444 168 H N -0.827 118.371 119.070 0.213 0.000 2.353 168 H HA -0.155 4.400 4.556 -0.002 0.000 0.300 168 H C 2.552 177.986 175.328 0.176 0.000 1.090 168 H CA 0.918 57.078 56.048 0.188 0.000 1.327 168 H CB -0.119 29.771 29.762 0.212 0.000 1.383 168 H HN 0.371 nan 8.280 nan 0.000 0.508 169 C N 1.287 120.766 119.300 0.299 0.000 2.453 169 C HA -0.136 4.323 4.460 -0.002 0.000 0.277 169 C C 2.304 177.444 174.990 0.250 0.000 1.262 169 C CA 1.253 60.414 59.018 0.238 0.000 1.718 169 C CB -0.722 27.115 27.740 0.161 0.000 2.031 169 C HN 0.550 nan 8.230 nan 0.000 0.480 170 D N 0.497 120.987 120.400 0.150 0.000 2.158 170 D HA -0.156 4.483 4.640 -0.002 0.000 0.197 170 D C 2.022 178.332 176.300 0.016 0.000 0.995 170 D CA 1.489 55.519 54.000 0.050 0.000 0.846 170 D CB -0.623 40.162 40.800 -0.026 0.000 0.941 170 D HN 0.689 nan 8.370 nan 0.000 0.456 171 E N -0.265 119.977 120.200 0.069 0.000 2.268 171 E HA -0.110 4.239 4.350 -0.002 0.000 0.195 171 E C 1.934 178.598 176.600 0.106 0.000 0.995 171 E CA 1.262 57.698 56.400 0.059 0.000 0.836 171 E CB -0.103 29.753 29.700 0.259 0.000 0.763 171 E HN 0.390 nan 8.360 nan 0.000 0.491 172 T N -1.882 112.731 114.554 0.099 0.000 3.118 172 T HA -0.048 4.301 4.350 -0.002 0.000 0.260 172 T C 1.180 175.762 174.700 -0.196 0.000 1.139 172 T CA 0.376 62.425 62.100 -0.086 0.000 1.085 172 T CB -0.242 68.548 68.868 -0.130 0.000 0.934 172 T HN 0.045 nan 8.240 nan 0.000 0.518 173 F N 0.319 120.158 119.950 -0.185 0.000 2.765 173 F HA 0.379 4.904 4.527 -0.003 0.000 0.302 173 F C 0.110 175.801 175.800 -0.182 0.000 1.111 173 F CA -1.313 56.504 58.000 -0.305 0.000 1.359 173 F CB -0.226 38.512 39.000 -0.438 0.000 1.097 173 F HN 0.087 nan 8.300 nan 0.000 0.577 174 Y N 1.062 121.417 120.300 0.092 0.000 2.717 174 Y HA -0.054 4.495 4.550 -0.001 0.000 0.330 174 Y C 1.346 177.293 175.900 0.079 0.000 1.217 174 Y CA -0.196 57.957 58.100 0.088 0.000 1.506 174 Y CB 0.188 38.687 38.460 0.064 0.000 1.268 174 Y HN 0.032 nan 8.280 nan 0.000 0.561 175 L N 1.649 123.045 121.223 0.288 0.000 2.353 175 L HA -0.203 4.136 4.340 -0.002 0.000 0.220 175 L C 2.129 179.136 176.870 0.228 0.000 1.133 175 L CA 1.289 56.249 54.840 0.200 0.000 0.798 175 L CB -0.469 41.710 42.059 0.199 0.000 0.922 175 L HN 0.743 nan 8.230 nan 0.000 0.445 176 S N -0.950 114.882 115.700 0.220 0.000 2.447 176 S HA -0.166 4.303 4.470 -0.002 0.000 0.233 176 S C 1.591 176.385 174.600 0.322 0.000 1.006 176 S CA 1.206 59.540 58.200 0.223 0.000 0.957 176 S CB -0.462 62.680 63.200 -0.097 0.000 0.773 176 S HN 0.457 nan 8.310 nan 0.000 0.507 177 N N 0.504 119.342 118.700 0.230 0.000 2.398 177 N HA 0.139 4.878 4.740 -0.002 0.000 0.188 177 N C -0.287 175.258 175.510 0.058 0.000 1.122 177 N CA 0.096 53.243 53.050 0.161 0.000 0.866 177 N CB -0.103 38.437 38.487 0.088 0.000 0.970 177 N HN 0.295 nan 8.380 nan 0.000 0.462 178 M N 0.664 120.314 119.600 0.084 0.000 2.404 178 M HA 0.566 5.045 4.480 -0.002 0.000 0.338 178 M C -0.487 175.907 176.300 0.156 0.000 1.150 178 M CA -0.923 54.389 55.300 0.019 0.000 1.016 178 M CB 1.187 33.710 32.600 -0.129 0.000 1.672 178 M HN -0.022 nan 8.290 nan 0.000 0.448 179 A N 3.761 126.662 122.820 0.135 0.000 2.413 179 A HA 0.907 5.226 4.320 -0.002 0.000 0.307 179 A C -2.672 175.073 177.584 0.267 0.000 1.087 179 A CA -1.687 50.491 52.037 0.235 0.000 0.750 179 A CB 1.160 20.351 19.000 0.317 0.000 1.296 179 A HN 0.496 nan 8.150 nan 0.000 0.423 180 P HA 0.196 nan 4.420 nan 0.000 0.266 180 P C -0.948 176.449 177.300 0.163 0.000 1.215 180 P CA 0.542 63.759 63.100 0.194 0.000 0.763 180 P CB 0.334 31.875 31.700 -0.264 0.000 0.806 181 Q N 1.611 121.560 119.800 0.247 0.000 2.337 181 Q HA 0.340 4.679 4.340 -0.002 0.000 0.270 181 Q C -0.649 175.587 176.000 0.393 0.000 1.043 181 Q CA -1.225 54.736 55.803 0.264 0.000 0.794 181 Q CB 2.280 31.023 28.738 0.009 0.000 1.281 181 Q HN 0.134 nan 8.270 nan 0.000 0.446 182 V N 2.526 122.683 119.914 0.404 0.000 2.681 182 V HA -0.110 4.008 4.120 -0.002 0.000 0.306 182 V C 1.192 177.443 176.094 0.262 0.000 1.077 182 V CA 1.381 63.843 62.300 0.271 0.000 1.224 182 V CB 0.469 32.369 31.823 0.129 0.000 0.879 182 V HN 1.056 nan 8.190 nan 0.000 0.494 183 G N 3.878 112.764 108.800 0.143 0.000 2.629 183 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.213 183 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.213 183 G C 0.412 175.373 174.900 0.102 0.000 1.425 183 G CA -0.210 44.953 45.100 0.106 0.000 0.929 183 G HN 0.682 nan 8.290 nan 0.000 0.527 184 Q N 0.338 120.181 119.800 0.072 0.000 2.330 184 Q HA 0.382 4.721 4.340 -0.002 0.000 0.279 184 Q C 1.080 177.140 176.000 0.099 0.000 1.024 184 Q CA 0.702 56.546 55.803 0.068 0.000 0.900 184 Q CB 0.783 29.548 28.738 0.044 0.000 1.221 184 Q HN 0.770 nan 8.270 nan 0.000 0.396 185 G N 1.605 110.470 108.800 0.108 0.000 2.176 185 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.253 185 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.253 185 G C -0.152 174.900 174.900 0.253 0.000 0.979 185 G CA 0.460 45.645 45.100 0.142 0.000 0.641 185 G HN 0.626 nan 8.290 nan 0.000 0.530 186 F N -0.107 119.867 119.950 0.040 0.000 1.918 186 F HA 0.320 4.846 4.527 -0.002 0.000 0.223 186 F C 1.825 177.676 175.800 0.084 0.000 1.269 186 F CA 0.978 59.007 58.000 0.048 0.000 1.256 186 F CB -0.810 38.195 39.000 0.008 0.000 1.985 186 F HN -0.055 nan 8.300 nan 0.000 0.131 187 N N 0.974 119.585 118.700 -0.149 0.000 2.049 187 N HA -0.228 4.510 4.740 -0.002 0.000 0.198 187 N C 1.600 177.074 175.510 -0.061 0.000 1.030 187 N CA 2.487 55.432 53.050 -0.174 0.000 0.870 187 N CB -0.185 38.281 38.487 -0.035 0.000 1.045 187 N HN 0.393 nan 8.380 nan 0.000 0.434 188 R N -0.865 119.632 120.500 -0.005 0.000 2.275 188 R HA 0.095 4.434 4.340 -0.002 0.000 0.199 188 R C 0.387 176.681 176.300 -0.011 0.000 0.989 188 R CA 0.720 56.822 56.100 0.003 0.000 1.016 188 R CB 0.178 30.495 30.300 0.028 0.000 0.918 188 R HN 0.411 nan 8.270 nan 0.000 0.473 189 D N -0.726 119.666 120.400 -0.013 0.000 3.127 189 D HA 0.162 4.801 4.640 -0.002 0.000 0.177 189 D C 1.439 177.723 176.300 -0.027 0.000 1.288 189 D CA 0.192 54.191 54.000 -0.002 0.000 1.529 189 D CB -0.684 40.141 40.800 0.041 0.000 1.196 189 D HN -0.058 nan 8.370 nan 0.000 0.174 190 A N 1.279 124.112 122.820 0.022 0.000 1.917 190 A HA -0.201 4.118 4.320 -0.002 0.000 0.219 190 A C 1.960 179.493 177.584 -0.085 0.000 1.182 190 A CA 1.629 53.684 52.037 0.030 0.000 0.633 190 A CB -1.179 17.916 19.000 0.159 0.000 0.819 190 A HN 0.613 nan 8.150 nan 0.000 0.448 191 W N 0.748 121.759 121.300 -0.483 0.000 2.381 191 W HA -0.202 4.457 4.660 -0.003 0.000 0.301 191 W C 1.958 178.242 176.519 -0.391 0.000 1.205 191 W CA 1.782 58.747 57.345 -0.632 0.000 1.285 191 W CB -0.301 28.412 29.460 -1.245 0.000 1.133 191 W HN 0.537 nan 8.180 nan 0.000 0.521 192 N N -0.012 118.528 118.700 -0.267 0.000 2.149 192 N HA -0.182 4.557 4.740 -0.002 0.000 0.188 192 N C 1.627 176.981 175.510 -0.259 0.000 1.019 192 N CA 2.986 55.881 53.050 -0.259 0.000 0.857 192 N CB -0.624 37.779 38.487 -0.141 0.000 0.997 192 N HN -0.102 nan 8.380 nan 0.000 0.426 193 T N 0.591 115.025 114.554 -0.199 0.000 2.720 193 T HA -0.151 4.198 4.350 -0.002 0.000 0.268 193 T C 1.759 176.325 174.700 -0.224 0.000 1.037 193 T CA 1.203 63.208 62.100 -0.157 0.000 1.144 193 T CB -0.441 68.377 68.868 -0.083 0.000 0.864 193 T HN 0.201 nan 8.240 nan 0.000 0.444 194 L N 1.387 122.390 121.223 -0.366 0.000 2.017 194 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 194 L C 2.317 178.898 176.870 -0.481 0.000 1.073 194 L CA 1.792 56.331 54.840 -0.503 0.000 0.745 194 L CB -0.711 40.896 42.059 -0.755 0.000 0.894 194 L HN 0.262 nan 8.230 nan 0.000 0.432 195 E N -0.343 119.497 120.200 -0.600 0.000 2.097 195 E HA -0.266 4.083 4.350 -0.002 0.000 0.196 195 E C 2.145 178.573 176.600 -0.287 0.000 1.000 195 E CA 1.306 57.428 56.400 -0.465 0.000 0.804 195 E CB -0.375 29.044 29.700 -0.468 0.000 0.740 195 E HN 0.673 nan 8.360 nan 0.000 0.454 196 A N 0.863 123.545 122.820 -0.232 0.000 1.930 196 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 196 A C 1.929 179.441 177.584 -0.121 0.000 1.175 196 A CA 1.892 53.834 52.037 -0.157 0.000 0.627 196 A CB -0.720 18.207 19.000 -0.122 0.000 0.815 196 A HN 0.367 nan 8.150 nan 0.000 0.443 197 H N -0.106 118.844 119.070 -0.200 0.000 2.321 197 H HA -0.094 4.460 4.556 -0.003 0.000 0.300 197 H C 1.733 176.980 175.328 -0.136 0.000 1.087 197 H CA 2.170 58.123 56.048 -0.159 0.000 1.319 197 H CB -0.242 29.406 29.762 -0.189 0.000 1.379 197 H HN 0.116 nan 8.280 nan 0.000 0.501 198 V N 1.060 120.831 119.914 -0.238 0.000 2.407 198 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 198 V C 2.548 178.521 176.094 -0.202 0.000 1.055 198 V CA 2.188 64.351 62.300 -0.228 0.000 1.049 198 V CB -0.511 31.213 31.823 -0.165 0.000 0.662 198 V HN 0.429 nan 8.190 nan 0.000 0.455 199 R N -0.215 120.169 120.500 -0.194 0.000 2.075 199 R HA -0.132 4.207 4.340 -0.002 0.000 0.232 199 R C 2.543 178.752 176.300 -0.153 0.000 1.126 199 R CA 1.498 57.499 56.100 -0.164 0.000 0.963 199 R CB -0.376 29.828 30.300 -0.161 0.000 0.858 199 R HN 0.395 nan 8.270 nan 0.000 0.435 200 R N 1.090 121.485 120.500 -0.175 0.000 2.152 200 R HA -0.073 4.266 4.340 -0.002 0.000 0.232 200 R C 2.085 178.277 176.300 -0.181 0.000 1.117 200 R CA 0.897 56.899 56.100 -0.163 0.000 0.981 200 R CB -0.170 30.039 30.300 -0.152 0.000 0.870 200 R HN 0.206 nan 8.270 nan 0.000 0.451 201 L N 0.335 121.429 121.223 -0.215 0.000 2.265 201 L HA -0.147 4.192 4.340 -0.002 0.000 0.215 201 L C 2.312 179.162 176.870 -0.033 0.000 1.117 201 L CA 1.691 56.456 54.840 -0.124 0.000 0.782 201 L CB -0.690 41.360 42.059 -0.014 0.000 0.914 201 L HN 0.416 nan 8.230 nan 0.000 0.441 202 T N -3.425 111.104 114.554 -0.042 0.000 3.025 202 T HA -0.158 4.191 4.350 -0.002 0.000 0.270 202 T C 1.611 176.282 174.700 -0.050 0.000 1.126 202 T CA 0.761 62.850 62.100 -0.019 0.000 1.105 202 T CB -0.183 68.657 68.868 -0.047 0.000 0.884 202 T HN 0.367 nan 8.240 nan 0.000 0.522 203 K N 0.537 120.880 120.400 -0.095 0.000 2.296 203 K HA 0.045 4.364 4.320 -0.002 0.000 0.200 203 K C 2.134 178.640 176.600 -0.156 0.000 1.048 203 K CA 1.252 57.475 56.287 -0.107 0.000 0.966 203 K CB -0.032 32.403 32.500 -0.109 0.000 0.754 203 K HN 0.353 nan 8.250 nan 0.000 0.466 204 T N -0.334 114.062 114.554 -0.264 0.000 3.021 204 T HA 0.049 4.398 4.350 -0.002 0.000 0.245 204 T C -0.074 174.347 174.700 -0.466 0.000 1.028 204 T CA 0.668 62.485 62.100 -0.471 0.000 1.139 204 T CB 0.029 68.400 68.868 -0.827 0.000 0.884 204 T HN -0.026 nan 8.240 nan 0.000 0.457 205 Y N 1.280 121.565 120.300 -0.025 0.000 2.409 205 Y HA 0.424 4.973 4.550 -0.002 0.000 0.339 205 Y C 1.660 177.583 175.900 0.038 0.000 1.033 205 Y CA -1.642 56.471 58.100 0.021 0.000 1.094 205 Y CB 1.295 39.783 38.460 0.046 0.000 1.210 205 Y HN 0.021 nan 8.280 nan 0.000 0.456 206 S N 0.947 116.788 115.700 0.234 0.000 2.368 206 S HA -0.036 4.433 4.470 -0.002 0.000 0.225 206 S C 0.205 174.913 174.600 0.180 0.000 1.030 206 S CA 0.921 59.224 58.200 0.171 0.000 0.999 206 S CB -0.175 63.133 63.200 0.179 0.000 0.844 206 S HN 0.715 nan 8.310 nan 0.000 0.459 207 N N 0.212 119.058 118.700 0.244 0.000 2.260 207 N HA 0.527 5.266 4.740 -0.002 0.000 0.293 207 N C -2.037 173.603 175.510 0.218 0.000 1.058 207 N CA -0.445 52.746 53.050 0.235 0.000 0.824 207 N CB 2.554 41.265 38.487 0.373 0.000 1.551 207 N HN 0.047 nan 8.380 nan 0.000 0.475 208 V N 2.798 122.763 119.914 0.086 0.000 2.443 208 V HA 0.393 4.512 4.120 -0.002 0.000 0.293 208 V C -1.208 174.925 176.094 0.066 0.000 1.021 208 V CA -0.631 61.733 62.300 0.106 0.000 0.848 208 V CB 0.758 32.622 31.823 0.069 0.000 0.998 208 V HN 0.544 nan 8.190 nan 0.000 0.424 209 Y N 3.432 123.938 120.300 0.345 0.000 2.341 209 Y HA 0.745 5.294 4.550 -0.001 0.000 0.337 209 Y C 0.056 176.232 175.900 0.459 0.000 1.014 209 Y CA -0.772 57.655 58.100 0.545 0.000 1.111 209 Y CB 2.136 41.109 38.460 0.854 0.000 1.194 209 Y HN 0.445 nan 8.280 nan 0.000 0.462 210 V N 3.638 123.788 119.914 0.392 0.000 2.808 210 V HA 0.544 4.663 4.120 -0.002 0.000 0.308 210 V C -1.581 174.256 176.094 -0.429 0.000 1.099 210 V CA -0.870 61.479 62.300 0.081 0.000 0.920 210 V CB 1.625 33.481 31.823 0.054 0.000 1.014 210 V HN 0.942 nan 8.190 nan 0.000 0.425 211 C N 5.599 124.575 119.300 -0.540 0.000 2.322 211 C HA 0.880 5.339 4.460 -0.002 0.000 0.324 211 C C 0.253 175.210 174.990 -0.055 0.000 1.284 211 C CA 0.151 58.822 59.018 -0.578 0.000 1.606 211 C CB 0.509 27.816 27.740 -0.720 0.000 2.251 211 C HN 1.037 nan 8.230 nan 0.000 0.502 212 T N 4.278 118.859 114.554 0.045 0.000 2.841 212 T HA 0.852 5.201 4.350 -0.002 0.000 0.283 212 T C 0.050 174.682 174.700 -0.112 0.000 1.000 212 T CA -0.251 61.842 62.100 -0.012 0.000 0.977 212 T CB 1.670 70.603 68.868 0.108 0.000 0.979 212 T HN 1.184 nan 8.240 nan 0.000 0.446 213 G N 2.679 111.032 108.800 -0.745 0.000 2.559 213 G HA2 0.710 4.669 3.960 -0.002 0.000 0.291 213 G HA3 0.710 4.669 3.960 -0.002 0.000 0.291 213 G C -3.402 171.243 174.900 -0.425 0.000 1.424 213 G CA -1.152 43.716 45.100 -0.387 0.000 0.786 213 G HN 0.470 nan 8.290 nan 0.000 0.485 214 P HA 0.596 nan 4.420 nan 0.000 0.281 214 P C -0.703 176.438 177.300 -0.266 0.000 1.249 214 P CA -0.436 62.411 63.100 -0.422 0.000 0.810 214 P CB 1.746 33.161 31.700 -0.474 0.000 1.008 215 L N 1.842 122.744 121.223 -0.535 0.000 2.341 215 L HA 0.481 4.820 4.340 -0.002 0.000 0.267 215 L C -0.543 175.903 176.870 -0.707 0.000 1.009 215 L CA -0.901 53.749 54.840 -0.315 0.000 0.819 215 L CB 1.694 43.753 42.059 0.000 0.000 1.323 215 L HN 0.334 nan 8.230 nan 0.000 0.425 216 Y N 2.271 122.546 120.300 -0.042 0.000 2.787 216 Y HA 0.453 5.002 4.550 -0.001 0.000 0.352 216 Y C -0.428 175.519 175.900 0.078 0.000 1.027 216 Y CA -0.510 57.561 58.100 -0.048 0.000 1.219 216 Y CB 0.669 39.023 38.460 -0.177 0.000 1.110 216 Y HN 0.224 nan 8.280 nan 0.000 0.614 217 L N 5.245 126.590 121.223 0.203 0.000 2.312 217 L HA 0.481 4.820 4.340 -0.002 0.000 0.281 217 L C -2.027 174.967 176.870 0.206 0.000 1.070 217 L CA -2.048 52.883 54.840 0.153 0.000 0.805 217 L CB 1.048 43.110 42.059 0.005 0.000 1.174 217 L HN 0.258 nan 8.230 nan 0.000 0.434 218 P HA 0.129 nan 4.420 nan 0.000 0.272 218 P C -1.273 176.125 177.300 0.164 0.000 1.230 218 P CA 0.004 63.175 63.100 0.117 0.000 0.788 218 P CB 0.594 32.309 31.700 0.024 0.000 0.949 219 H N -0.919 118.228 119.070 0.128 0.000 2.865 219 H HA 0.550 5.105 4.556 -0.001 0.000 0.372 219 H C -1.064 174.343 175.328 0.131 0.000 1.173 219 H CA -1.167 54.951 56.048 0.118 0.000 1.147 219 H CB 1.705 31.540 29.762 0.122 0.000 1.805 219 H HN 0.298 nan 8.280 nan 0.000 0.553 220 K N 1.167 121.652 120.400 0.141 0.000 2.156 220 K HA 0.258 4.576 4.320 -0.002 0.000 0.271 220 K C -0.571 176.148 176.600 0.199 0.000 0.995 220 K CA -0.414 55.929 56.287 0.092 0.000 0.890 220 K CB 1.449 33.990 32.500 0.070 0.000 1.073 220 K HN 0.675 nan 8.250 nan 0.000 0.454 221 E N 1.754 122.078 120.200 0.207 0.000 2.243 221 E HA 0.059 4.408 4.350 -0.002 0.000 0.260 221 E C -0.070 176.612 176.600 0.137 0.000 0.985 221 E CA -0.806 55.720 56.400 0.211 0.000 0.858 221 E CB 1.002 30.841 29.700 0.231 0.000 1.210 221 E HN 0.590 nan 8.360 nan 0.000 0.411 222 D N 1.167 121.629 120.400 0.103 0.000 2.244 222 D HA -0.214 4.424 4.640 -0.002 0.000 0.197 222 D C 1.065 177.406 176.300 0.068 0.000 1.006 222 D CA 1.586 55.629 54.000 0.071 0.000 0.888 222 D CB -0.156 40.676 40.800 0.053 0.000 0.912 222 D HN 0.433 nan 8.370 nan 0.000 0.452 223 D N -1.750 118.705 120.400 0.091 0.000 2.349 223 D HA 0.109 4.748 4.640 -0.002 0.000 0.224 223 D C 1.610 177.948 176.300 0.063 0.000 1.029 223 D CA 0.856 54.905 54.000 0.081 0.000 0.879 223 D CB -0.288 40.578 40.800 0.111 0.000 0.906 223 D HN 0.253 nan 8.370 nan 0.000 0.528 224 G N 0.028 108.865 108.800 0.061 0.000 2.179 224 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.260 224 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.260 224 G C 0.253 175.152 174.900 -0.003 0.000 0.977 224 G CA 0.345 45.462 45.100 0.029 0.000 0.641 224 G HN 0.484 nan 8.290 nan 0.000 0.533 225 K N 0.441 120.840 120.400 -0.001 0.000 2.090 225 K HA 0.647 4.966 4.320 -0.002 0.000 0.250 225 K C -0.052 176.409 176.600 -0.231 0.000 1.004 225 K CA -0.237 55.957 56.287 -0.155 0.000 0.919 225 K CB 1.186 33.541 32.500 -0.241 0.000 1.045 225 K HN 0.119 nan 8.250 nan 0.000 0.471 226 S N 0.769 116.215 115.700 -0.423 0.000 2.501 226 S HA 0.529 4.998 4.470 -0.002 0.000 0.301 226 S C -1.377 172.837 174.600 -0.644 0.000 1.096 226 S CA -0.730 57.251 58.200 -0.366 0.000 1.063 226 S CB 0.469 63.554 63.200 -0.193 0.000 1.042 226 S HN 0.355 nan 8.310 nan 0.000 0.494 227 Y N -0.010 120.107 120.300 -0.305 0.000 2.524 227 Y HA 0.513 5.062 4.550 -0.002 0.000 0.347 227 Y C -0.399 175.374 175.900 -0.212 0.000 1.005 227 Y CA -1.083 56.869 58.100 -0.247 0.000 1.025 227 Y CB 1.216 39.525 38.460 -0.253 0.000 1.275 227 Y HN 0.311 nan 8.280 nan 0.000 0.460 228 V N 3.120 123.112 119.914 0.130 0.000 2.394 228 V HA 0.416 4.535 4.120 -0.002 0.000 0.282 228 V C -0.432 175.806 176.094 0.240 0.000 1.031 228 V CA -0.856 61.577 62.300 0.221 0.000 0.881 228 V CB 1.308 33.272 31.823 0.235 0.000 0.982 228 V HN 0.646 nan 8.190 nan 0.000 0.451 229 K N 5.403 125.997 120.400 0.323 0.000 2.443 229 K HA 0.650 4.968 4.320 -0.002 0.000 0.252 229 K C -1.830 174.904 176.600 0.223 0.000 0.933 229 K CA -0.631 55.762 56.287 0.178 0.000 0.792 229 K CB 1.974 34.602 32.500 0.214 0.000 1.185 229 K HN 0.719 nan 8.250 nan 0.000 0.425 230 Y N -0.340 120.006 120.300 0.077 0.000 2.552 230 Y HA 0.369 4.918 4.550 -0.002 0.000 0.337 230 Y C -0.801 175.105 175.900 0.009 0.000 1.094 230 Y CA -1.218 56.910 58.100 0.047 0.000 1.028 230 Y CB 0.926 39.447 38.460 0.101 0.000 1.321 230 Y HN 0.550 nan 8.280 nan 0.000 0.456 231 E N 1.888 122.176 120.200 0.146 0.000 2.383 231 E HA 0.461 4.810 4.350 -0.002 0.000 0.264 231 E C -0.962 175.696 176.600 0.097 0.000 1.050 231 E CA -0.651 55.789 56.400 0.068 0.000 0.896 231 E CB 1.151 30.891 29.700 0.067 0.000 0.982 231 E HN 0.704 nan 8.360 nan 0.000 0.424 232 V N 3.037 122.972 119.914 0.035 0.000 2.540 232 V HA 0.581 4.700 4.120 -0.002 0.000 0.302 232 V C -0.121 175.962 176.094 -0.018 0.000 1.035 232 V CA -0.865 61.448 62.300 0.022 0.000 0.873 232 V CB 0.902 32.743 31.823 0.029 0.000 0.992 232 V HN 0.607 nan 8.190 nan 0.000 0.428 233 I N 1.943 122.474 120.570 -0.065 0.000 2.648 233 I HA 1.045 5.214 4.170 -0.002 0.000 0.304 233 I C 0.608 176.677 176.117 -0.080 0.000 1.009 233 I CA -0.282 60.977 61.300 -0.068 0.000 1.114 233 I CB 1.601 39.541 38.000 -0.100 0.000 1.293 233 I HN 1.390 nan 8.210 nan 0.000 0.449 234 G N 2.932 111.706 108.800 -0.044 0.000 2.855 234 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.352 234 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.352 234 G C 0.521 175.414 174.900 -0.012 0.000 1.415 234 G CA 0.031 45.115 45.100 -0.027 0.000 0.871 234 G HN 1.496 nan 8.290 nan 0.000 0.543 235 A N -0.395 122.426 122.820 0.001 0.000 2.019 235 A HA -0.007 4.312 4.320 -0.002 0.000 0.219 235 A C 1.958 179.548 177.584 0.010 0.000 1.164 235 A CA 2.068 54.108 52.037 0.005 0.000 0.644 235 A CB -0.276 18.730 19.000 0.011 0.000 0.805 235 A HN 0.720 nan 8.150 nan 0.000 0.449 236 N N 0.510 119.222 118.700 0.021 0.000 2.383 236 N HA -0.010 4.729 4.740 -0.002 0.000 0.192 236 N C 0.131 175.662 175.510 0.036 0.000 1.141 236 N CA 1.138 54.214 53.050 0.043 0.000 0.851 236 N CB -0.362 38.172 38.487 0.079 0.000 0.976 236 N HN 0.620 nan 8.380 nan 0.000 0.465 237 T N -1.908 112.649 114.554 0.006 0.000 3.287 237 T HA -0.182 4.167 4.350 -0.002 0.000 0.428 237 T C -0.019 174.683 174.700 0.004 0.000 0.770 237 T CA -0.054 62.047 62.100 0.001 0.000 2.165 237 T CB -2.510 66.364 68.868 0.010 0.000 1.677 237 T HN -0.063 nan 8.240 nan 0.000 0.633 238 V N 2.121 122.011 119.914 -0.041 0.000 2.461 238 V HA 0.644 4.763 4.120 -0.002 0.000 0.275 238 V C 1.282 177.344 176.094 -0.053 0.000 1.047 238 V CA -0.423 61.843 62.300 -0.058 0.000 0.955 238 V CB 0.941 32.663 31.823 -0.168 0.000 0.988 238 V HN 1.139 nan 8.190 nan 0.000 0.471 239 A N 5.110 127.926 122.820 -0.007 0.000 2.440 239 A HA 0.482 4.801 4.320 -0.002 0.000 0.251 239 A C -0.108 177.457 177.584 -0.033 0.000 1.089 239 A CA -0.208 51.858 52.037 0.049 0.000 0.779 239 A CB 0.312 19.297 19.000 -0.026 0.000 1.022 239 A HN 0.707 nan 8.150 nan 0.000 0.492 240 V N 6.232 126.120 119.914 -0.043 0.000 2.320 240 V HA 0.216 4.335 4.120 -0.002 0.000 0.265 240 V C -2.091 173.875 176.094 -0.213 0.000 1.048 240 V CA -1.277 60.887 62.300 -0.226 0.000 0.865 240 V CB 0.662 32.227 31.823 -0.431 0.000 1.043 240 V HN 0.757 nan 8.190 nan 0.000 0.474 241 P HA 0.107 nan 4.420 nan 0.000 0.269 241 P C 1.173 178.113 177.300 -0.599 0.000 1.215 241 P CA 0.013 62.642 63.100 -0.785 0.000 0.780 241 P CB 0.582 31.495 31.700 -1.312 0.000 0.898 242 T N -1.889 112.367 114.554 -0.497 0.000 2.978 242 T HA 0.015 4.364 4.350 -0.002 0.000 0.262 242 T C 0.281 174.582 174.700 -0.665 0.000 1.063 242 T CA 1.049 62.938 62.100 -0.352 0.000 1.140 242 T CB -0.508 68.363 68.868 0.005 0.000 0.886 242 T HN 0.447 nan 8.240 nan 0.000 0.470 243 H N -1.184 117.566 119.070 -0.534 0.000 3.008 243 H HA 0.658 5.213 4.556 -0.002 0.000 0.354 243 H C -1.644 173.285 175.328 -0.664 0.000 1.252 243 H CA -1.097 54.722 56.048 -0.381 0.000 1.117 243 H CB 1.352 31.034 29.762 -0.133 0.000 1.857 243 H HN 0.163 nan 8.280 nan 0.000 0.547 244 F N 0.613 120.546 119.950 -0.028 0.000 2.588 244 F HA 0.429 4.956 4.527 -0.001 0.000 0.314 244 F C -0.884 175.034 175.800 0.196 0.000 1.069 244 F CA -0.983 56.941 58.000 -0.127 0.000 0.931 244 F CB 1.575 40.210 39.000 -0.608 0.000 1.260 244 F HN 0.487 nan 8.300 nan 0.000 0.465 245 Y N -0.826 119.731 120.300 0.429 0.000 2.562 245 Y HA 0.838 5.387 4.550 -0.001 0.000 0.343 245 Y C -1.462 174.664 175.900 0.377 0.000 1.025 245 Y CA -1.707 56.614 58.100 0.368 0.000 1.082 245 Y CB 1.450 40.005 38.460 0.158 0.000 1.264 245 Y HN 0.425 nan 8.280 nan 0.000 0.478 246 K N 2.000 122.667 120.400 0.446 0.000 2.397 246 K HA 0.670 4.989 4.320 -0.002 0.000 0.253 246 K C -1.794 174.958 176.600 0.253 0.000 0.932 246 K CA -1.016 55.429 56.287 0.263 0.000 0.795 246 K CB 2.904 35.443 32.500 0.065 0.000 1.159 246 K HN 0.581 nan 8.250 nan 0.000 0.424 247 V N 4.726 124.706 119.914 0.111 0.000 2.448 247 V HA 0.513 4.632 4.120 -0.002 0.000 0.295 247 V C -0.455 175.729 176.094 0.149 0.000 1.025 247 V CA -0.765 61.568 62.300 0.054 0.000 0.859 247 V CB 1.250 32.987 31.823 -0.142 0.000 0.988 247 V HN 0.623 nan 8.190 nan 0.000 0.431 248 I N 4.580 125.170 120.570 0.033 0.000 2.545 248 I HA 0.591 4.760 4.170 -0.002 0.000 0.292 248 I C -0.805 175.143 176.117 -0.282 0.000 1.040 248 I CA -0.819 60.480 61.300 -0.001 0.000 1.068 248 I CB 2.415 40.464 38.000 0.081 0.000 1.251 248 I HN 0.263 nan 8.210 nan 0.000 0.424 249 V N 4.177 123.894 119.914 -0.328 0.000 2.444 249 V HA 0.663 4.782 4.120 -0.002 0.000 0.294 249 V C 0.323 176.312 176.094 -0.174 0.000 1.022 249 V CA -0.524 61.518 62.300 -0.431 0.000 0.850 249 V CB 1.719 33.037 31.823 -0.842 0.000 0.992 249 V HN 0.887 nan 8.190 nan 0.000 0.426 250 G N 3.171 111.713 108.800 -0.430 0.000 2.356 250 G HA2 0.637 4.595 3.960 -0.002 0.000 0.322 250 G HA3 0.637 4.595 3.960 -0.002 0.000 0.322 250 G C -0.612 174.017 174.900 -0.452 0.000 1.125 250 G CA -0.423 44.245 45.100 -0.721 0.000 0.885 250 G HN 0.707 nan 8.290 nan 0.000 0.467 251 E N 1.671 121.857 120.200 -0.023 0.000 2.134 251 E HA 0.330 4.679 4.350 -0.002 0.000 0.278 251 E C -0.060 176.722 176.600 0.304 0.000 0.959 251 E CA -0.310 56.191 56.400 0.169 0.000 0.783 251 E CB 1.622 31.497 29.700 0.292 0.000 1.095 251 E HN 0.308 nan 8.360 nan 0.000 0.399 252 S N 1.262 117.164 115.700 0.337 0.000 2.614 252 S HA 0.185 4.654 4.470 -0.002 0.000 0.265 252 S C 1.277 175.983 174.600 0.177 0.000 1.303 252 S CA -0.104 58.297 58.200 0.335 0.000 1.000 252 S CB 1.152 64.549 63.200 0.329 0.000 0.935 252 S HN 0.708 nan 8.310 nan 0.000 0.551 253 A N 1.099 123.972 122.820 0.089 0.000 2.070 253 A HA -0.103 4.216 4.320 -0.002 0.000 0.220 253 A C 1.211 178.636 177.584 -0.265 0.000 1.159 253 A CA 1.773 53.801 52.037 -0.016 0.000 0.656 253 A CB -0.688 18.307 19.000 -0.008 0.000 0.800 253 A HN 0.867 nan 8.150 nan 0.000 0.453 254 D N -2.853 117.417 120.400 -0.217 0.000 2.328 254 D HA 0.049 4.688 4.640 -0.002 0.000 0.221 254 D C 0.397 176.486 176.300 -0.352 0.000 1.072 254 D CA 0.336 54.136 54.000 -0.334 0.000 0.850 254 D CB -0.353 40.392 40.800 -0.091 0.000 0.922 254 D HN 0.531 nan 8.370 nan 0.000 0.516 255 H N -1.752 117.380 119.070 0.103 0.000 3.415 255 H HA -0.163 4.392 4.556 -0.002 0.000 0.213 255 H C -0.304 175.069 175.328 0.075 0.000 1.091 255 H CA 0.953 57.057 56.048 0.093 0.000 1.182 255 H CB -2.071 27.733 29.762 0.071 0.000 1.160 255 H HN 0.377 nan 8.280 nan 0.000 0.319 256 K N 1.137 121.615 120.400 0.130 0.000 2.258 256 K HA 0.495 4.814 4.320 -0.002 0.000 0.264 256 K C 0.743 177.349 176.600 0.011 0.000 1.007 256 K CA -0.205 56.109 56.287 0.046 0.000 0.941 256 K CB 0.957 33.476 32.500 0.033 0.000 0.966 256 K HN 0.021 nan 8.250 nan 0.000 0.480 257 L N 2.936 124.055 121.223 -0.173 0.000 2.322 257 L HA 0.362 4.701 4.340 -0.002 0.000 0.281 257 L C -0.277 176.325 176.870 -0.447 0.000 1.014 257 L CA -0.746 53.961 54.840 -0.223 0.000 0.815 257 L CB 1.193 43.127 42.059 -0.209 0.000 1.247 257 L HN 0.521 nan 8.230 nan 0.000 0.421 258 H N 4.396 123.312 119.070 -0.255 0.000 2.609 258 H HA 0.413 4.969 4.556 -0.001 0.000 0.344 258 H C -0.957 174.203 175.328 -0.280 0.000 1.040 258 H CA -0.525 55.393 56.048 -0.216 0.000 1.216 258 H CB 2.828 32.503 29.762 -0.145 0.000 1.529 258 H HN 0.515 nan 8.280 nan 0.000 0.519 259 M N 2.868 122.395 119.600 -0.123 0.000 2.404 259 M HA 0.330 4.809 4.480 -0.002 0.000 0.338 259 M C -0.929 175.332 176.300 -0.065 0.000 1.150 259 M CA -0.310 54.884 55.300 -0.175 0.000 1.016 259 M CB 1.586 34.054 32.600 -0.219 0.000 1.672 259 M HN 0.590 nan 8.290 nan 0.000 0.448 260 E N 1.443 121.619 120.200 -0.040 0.000 2.336 260 E HA 0.580 4.929 4.350 -0.002 0.000 0.267 260 E C -1.670 174.934 176.600 0.006 0.000 0.906 260 E CA -0.892 55.514 56.400 0.010 0.000 0.781 260 E CB 2.497 32.327 29.700 0.216 0.000 1.261 260 E HN 0.558 nan 8.360 nan 0.000 0.436 261 S N 1.645 117.264 115.700 -0.134 0.000 2.652 261 S HA 0.437 4.906 4.470 -0.002 0.000 0.273 261 S C -2.044 172.463 174.600 -0.155 0.000 1.172 261 S CA -0.491 57.684 58.200 -0.041 0.000 1.009 261 S CB 0.229 63.398 63.200 -0.052 0.000 1.094 261 S HN 0.471 nan 8.310 nan 0.000 0.471 262 Y N 2.229 122.608 120.300 0.133 0.000 2.499 262 Y HA 0.721 5.271 4.550 -0.001 0.000 0.347 262 Y C -0.213 175.852 175.900 0.274 0.000 0.987 262 Y CA -1.048 57.171 58.100 0.199 0.000 1.044 262 Y CB 2.161 40.732 38.460 0.185 0.000 1.245 262 Y HN 0.380 nan 8.280 nan 0.000 0.461 263 V N 4.472 124.653 119.914 0.446 0.000 2.531 263 V HA 0.485 4.604 4.120 -0.002 0.000 0.301 263 V C -0.559 175.785 176.094 0.416 0.000 1.034 263 V CA -0.792 61.757 62.300 0.415 0.000 0.865 263 V CB 1.653 33.640 31.823 0.274 0.000 0.995 263 V HN 0.753 nan 8.190 nan 0.000 0.424 264 M N 7.289 127.109 119.600 0.367 0.000 2.393 264 M HA 0.511 4.990 4.480 -0.002 0.000 0.316 264 M C -2.820 173.546 176.300 0.110 0.000 1.087 264 M CA -1.800 53.554 55.300 0.090 0.000 0.937 264 M CB 3.061 35.741 32.600 0.134 0.000 1.668 264 M HN 0.331 nan 8.290 nan 0.000 0.438 265 P HA 0.067 nan 4.420 nan 0.000 0.275 265 P C -0.962 175.886 177.300 -0.753 0.000 1.227 265 P CA -0.282 62.573 63.100 -0.409 0.000 0.781 265 P CB 0.461 32.018 31.700 -0.238 0.000 0.906 266 N N 3.176 121.391 118.700 -0.810 0.000 2.819 266 N HA 0.009 4.748 4.740 -0.002 0.000 0.284 266 N C -0.240 174.888 175.510 -0.637 0.000 1.196 266 N CA 0.215 52.703 53.050 -0.937 0.000 1.114 266 N CB -0.493 37.761 38.487 -0.389 0.000 1.437 266 N HN 0.473 nan 8.380 nan 0.000 0.518 267 Q N -0.888 118.487 119.800 -0.708 0.000 2.756 267 Q HA 0.275 4.614 4.340 -0.002 0.000 0.295 267 Q C -1.455 174.452 176.000 -0.155 0.000 0.903 267 Q CA -0.996 54.634 55.803 -0.289 0.000 0.768 267 Q CB 0.374 28.994 28.738 -0.198 0.000 1.472 267 Q HN -0.102 nan 8.270 nan 0.000 0.416 268 V N 2.037 121.937 119.914 -0.023 0.000 2.493 268 V HA 0.150 4.269 4.120 -0.002 0.000 0.292 268 V C -0.033 176.113 176.094 0.087 0.000 1.016 268 V CA 0.579 62.915 62.300 0.061 0.000 1.097 268 V CB -0.256 31.595 31.823 0.047 0.000 0.947 268 V HN 0.502 nan 8.190 nan 0.000 0.479 269 I N 4.039 124.702 120.570 0.156 0.000 2.433 269 I HA 0.296 4.465 4.170 -0.002 0.000 0.292 269 I C 0.521 176.741 176.117 0.172 0.000 1.001 269 I CA -0.347 61.070 61.300 0.195 0.000 1.119 269 I CB 1.957 40.114 38.000 0.262 0.000 1.289 269 I HN 0.612 nan 8.210 nan 0.000 0.438 270 S N 4.182 119.974 115.700 0.154 0.000 2.558 270 S HA -0.016 4.453 4.470 -0.002 0.000 0.293 270 S C 1.224 175.898 174.600 0.123 0.000 1.292 270 S CA -0.155 58.116 58.200 0.118 0.000 1.063 270 S CB 0.254 63.514 63.200 0.100 0.000 0.831 270 S HN 0.613 nan 8.310 nan 0.000 0.499 271 N N 3.630 122.384 118.700 0.090 0.000 2.443 271 N HA -0.082 4.657 4.740 -0.002 0.000 0.184 271 N C 0.705 176.256 175.510 0.068 0.000 1.037 271 N CA 0.875 53.970 53.050 0.075 0.000 0.896 271 N CB -0.281 38.237 38.487 0.052 0.000 0.959 271 N HN 0.632 nan 8.380 nan 0.000 0.442 272 D N -0.015 120.425 120.400 0.067 0.000 2.277 272 D HA -0.018 4.621 4.640 -0.002 0.000 0.208 272 D C 0.070 176.407 176.300 0.061 0.000 0.962 272 D CA 0.638 54.670 54.000 0.053 0.000 0.865 272 D CB -0.198 40.628 40.800 0.043 0.000 0.939 272 D HN 0.057 nan 8.370 nan 0.000 0.510 273 T N 3.357 117.969 114.554 0.097 0.000 2.769 273 T HA 0.208 4.557 4.350 -0.002 0.000 0.293 273 T C -2.313 172.453 174.700 0.110 0.000 0.931 273 T CA -1.110 61.052 62.100 0.103 0.000 1.139 273 T CB 1.105 70.092 68.868 0.197 0.000 0.881 273 T HN -0.030 nan 8.240 nan 0.000 0.532 274 P HA 0.163 nan 4.420 nan 0.000 0.271 274 P C 1.226 178.580 177.300 0.089 0.000 1.216 274 P CA -0.450 62.676 63.100 0.044 0.000 0.776 274 P CB 0.329 32.031 31.700 0.003 0.000 0.881 275 I N 0.162 120.813 120.570 0.136 0.000 2.756 275 I HA -0.178 3.991 4.170 -0.002 0.000 0.262 275 I C 1.582 177.900 176.117 0.335 0.000 1.225 275 I CA 1.369 62.843 61.300 0.290 0.000 1.472 275 I CB -0.802 37.237 38.000 0.065 0.000 1.094 275 I HN 0.225 nan 8.210 nan 0.000 0.454 276 S N 1.390 117.179 115.700 0.150 0.000 2.419 276 S HA -0.107 4.362 4.470 -0.002 0.000 0.233 276 S C 1.892 176.482 174.600 -0.015 0.000 1.016 276 S CA 1.144 59.394 58.200 0.083 0.000 0.974 276 S CB -1.162 62.047 63.200 0.015 0.000 0.786 276 S HN 0.391 nan 8.310 nan 0.000 0.492 277 V N 0.688 120.522 119.914 -0.132 0.000 2.453 277 V HA -0.157 3.962 4.120 -0.002 0.000 0.252 277 V C 1.785 177.666 176.094 -0.354 0.000 1.068 277 V CA 1.758 63.851 62.300 -0.346 0.000 1.070 277 V CB -1.049 30.389 31.823 -0.642 0.000 0.664 277 V HN 0.571 nan 8.190 nan 0.000 0.461 278 F N -0.828 119.208 119.950 0.144 0.000 2.727 278 F HA 0.254 4.779 4.527 -0.004 0.000 0.302 278 F C 1.268 177.126 175.800 0.098 0.000 1.097 278 F CA -0.540 57.573 58.000 0.189 0.000 1.330 278 F CB -0.447 38.741 39.000 0.314 0.000 1.084 278 F HN 0.166 nan 8.300 nan 0.000 0.578 279 Q N 1.485 121.294 119.800 0.015 0.000 2.311 279 Q HA 0.362 4.701 4.340 -0.002 0.000 0.272 279 Q C -0.173 175.777 176.000 -0.084 0.000 1.012 279 Q CA -0.193 55.461 55.803 -0.250 0.000 0.891 279 Q CB 1.438 29.975 28.738 -0.336 0.000 1.201 279 Q HN 0.211 nan 8.270 nan 0.000 0.391 280 V N 0.155 120.028 119.914 -0.067 0.000 3.078 280 V HA 0.660 4.779 4.120 -0.002 0.000 0.311 280 V C -2.798 173.277 176.094 -0.031 0.000 1.138 280 V CA -3.153 59.138 62.300 -0.016 0.000 1.007 280 V CB 1.798 33.645 31.823 0.040 0.000 1.045 280 V HN 0.540 nan 8.190 nan 0.000 0.432 281 P HA 0.223 nan 4.420 nan 0.000 0.265 281 P C -2.105 175.199 177.300 0.008 0.000 1.193 281 P CA -0.934 62.159 63.100 -0.011 0.000 0.765 281 P CB 0.163 31.861 31.700 -0.004 0.000 0.823 282 P HA -0.187 nan 4.420 nan 0.000 0.218 282 P C 0.943 178.300 177.300 0.094 0.000 1.148 282 P CA 1.590 64.723 63.100 0.055 0.000 0.822 282 P CB 0.135 31.872 31.700 0.061 0.000 0.784 283 E N -0.183 120.052 120.200 0.059 0.000 2.153 283 E HA -0.094 4.255 4.350 -0.002 0.000 0.194 283 E C 2.253 178.877 176.600 0.041 0.000 0.988 283 E CA 1.192 57.621 56.400 0.049 0.000 0.811 283 E CB -0.837 28.878 29.700 0.024 0.000 0.746 283 E HN 0.210 nan 8.360 nan 0.000 0.466 284 S N -0.046 115.675 115.700 0.035 0.000 2.368 284 S HA -0.139 4.330 4.470 -0.002 0.000 0.225 284 S C 2.119 176.744 174.600 0.041 0.000 1.030 284 S CA 1.171 59.388 58.200 0.029 0.000 0.999 284 S CB -0.257 62.957 63.200 0.023 0.000 0.844 284 S HN 0.090 nan 8.310 nan 0.000 0.459 285 V N 1.993 121.942 119.914 0.058 0.000 2.295 285 V HA -0.203 3.916 4.120 -0.002 0.000 0.246 285 V C 2.312 178.482 176.094 0.127 0.000 1.049 285 V CA 1.718 64.052 62.300 0.056 0.000 1.024 285 V CB -0.812 30.995 31.823 -0.027 0.000 0.648 285 V HN 0.477 nan 8.190 nan 0.000 0.447 286 E N 0.081 120.380 120.200 0.165 0.000 2.058 286 E HA -0.283 4.066 4.350 -0.002 0.000 0.194 286 E C 2.418 179.001 176.600 -0.029 0.000 0.997 286 E CA 1.582 57.987 56.400 0.009 0.000 0.801 286 E CB -0.233 29.445 29.700 -0.037 0.000 0.746 286 E HN 0.454 nan 8.360 nan 0.000 0.450 287 R N 0.578 121.080 120.500 0.002 0.000 2.091 287 R HA -0.114 4.225 4.340 -0.002 0.000 0.238 287 R C 2.325 178.634 176.300 0.015 0.000 1.136 287 R CA 1.765 57.865 56.100 -0.000 0.000 0.959 287 R CB -0.045 30.258 30.300 0.005 0.000 0.856 287 R HN -0.022 nan 8.270 nan 0.000 0.437 288 S N -0.221 115.498 115.700 0.032 0.000 2.387 288 S HA -0.015 4.454 4.470 -0.002 0.000 0.226 288 S C 1.827 176.482 174.600 0.091 0.000 1.026 288 S CA 0.922 59.154 58.200 0.054 0.000 0.972 288 S CB 0.046 63.274 63.200 0.047 0.000 0.814 288 S HN 0.554 nan 8.310 nan 0.000 0.477 289 A N 0.575 123.450 122.820 0.093 0.000 2.016 289 A HA 0.412 4.731 4.320 -0.002 0.000 0.217 289 A C 1.719 179.371 177.584 0.114 0.000 1.162 289 A CA 1.024 53.157 52.037 0.159 0.000 0.662 289 A CB -0.934 18.177 19.000 0.185 0.000 0.812 289 A HN 0.994 nan 8.150 nan 0.000 0.450 290 G N -1.373 107.442 108.800 0.025 0.000 2.198 290 G HA2 -0.177 3.781 3.960 -0.002 0.000 0.257 290 G HA3 -0.177 3.781 3.960 -0.002 0.000 0.257 290 G C -0.178 174.680 174.900 -0.071 0.000 1.042 290 G CA 0.576 45.671 45.100 -0.008 0.000 0.791 290 G HN 0.623 nan 8.290 nan 0.000 0.502 291 L N -1.468 119.631 121.223 -0.207 0.000 2.469 291 L HA 0.720 5.059 4.340 -0.002 0.000 0.256 291 L C 0.035 176.503 176.870 -0.669 0.000 1.006 291 L CA -1.226 53.376 54.840 -0.397 0.000 0.832 291 L CB 2.067 43.843 42.059 -0.471 0.000 1.421 291 L HN 0.010 nan 8.230 nan 0.000 0.410 292 L N 1.492 122.357 121.223 -0.597 0.000 2.322 292 L HA 0.558 4.897 4.340 -0.002 0.000 0.281 292 L C -1.261 175.277 176.870 -0.553 0.000 1.014 292 L CA -0.338 54.193 54.840 -0.516 0.000 0.815 292 L CB 1.439 43.366 42.059 -0.220 0.000 1.247 292 L HN 0.288 nan 8.230 nan 0.000 0.421 293 F N 2.316 122.268 119.950 0.003 0.000 2.436 293 F HA 0.453 4.980 4.527 -0.001 0.000 0.340 293 F C 0.203 176.118 175.800 0.192 0.000 1.113 293 F CA -0.997 57.030 58.000 0.044 0.000 1.022 293 F CB 0.808 39.908 39.000 0.165 0.000 1.128 293 F HN 0.290 nan 8.300 nan 0.000 0.466 294 F N 0.619 120.721 119.950 0.252 0.000 3.027 294 F HA -0.284 4.242 4.527 -0.002 0.000 0.276 294 F C 1.158 176.990 175.800 0.052 0.000 0.967 294 F CA 0.518 58.594 58.000 0.126 0.000 0.929 294 F CB -1.639 37.371 39.000 0.016 0.000 0.873 294 F HN 0.569 nan 8.300 nan 0.000 0.787 295 D N -0.980 119.488 120.400 0.113 0.000 2.350 295 D HA -0.162 4.477 4.640 -0.002 0.000 0.216 295 D C 1.625 177.968 176.300 0.072 0.000 0.968 295 D CA 1.045 55.084 54.000 0.065 0.000 0.894 295 D CB -0.012 40.791 40.800 0.005 0.000 0.909 295 D HN 0.423 nan 8.370 nan 0.000 0.520 296 Q N -0.085 119.781 119.800 0.111 0.000 2.451 296 Q HA 0.202 4.541 4.340 -0.002 0.000 0.206 296 Q C 0.416 176.495 176.000 0.133 0.000 0.947 296 Q CA 0.231 56.105 55.803 0.117 0.000 0.937 296 Q CB 0.416 29.230 28.738 0.127 0.000 1.025 296 Q HN 0.502 nan 8.270 nan 0.000 0.511 297 I N 1.949 122.591 120.570 0.119 0.000 2.312 297 I HA 0.116 4.285 4.170 -0.002 0.000 0.290 297 I C 0.383 176.513 176.117 0.021 0.000 1.008 297 I CA -0.804 60.520 61.300 0.039 0.000 1.226 297 I CB 0.721 38.676 38.000 -0.075 0.000 1.371 297 I HN -0.140 nan 8.210 nan 0.000 0.468 298 N N 6.268 124.975 118.700 0.010 0.000 2.440 298 N HA 0.012 4.751 4.740 -0.002 0.000 0.265 298 N C 1.116 176.614 175.510 -0.020 0.000 1.239 298 N CA 0.235 53.285 53.050 -0.001 0.000 0.909 298 N CB 0.847 39.333 38.487 -0.002 0.000 1.066 298 N HN 0.422 nan 8.380 nan 0.000 0.474 299 R N 3.308 123.798 120.500 -0.018 0.000 2.249 299 R HA -0.109 4.230 4.340 -0.002 0.000 0.230 299 R C 0.915 177.191 176.300 -0.040 0.000 1.121 299 R CA 0.932 57.013 56.100 -0.033 0.000 0.997 299 R CB 0.034 30.322 30.300 -0.020 0.000 0.867 299 R HN 0.624 nan 8.270 nan 0.000 0.465 300 K N 0.496 120.878 120.400 -0.030 0.000 2.366 300 K HA -0.063 4.256 4.320 -0.002 0.000 0.198 300 K C 1.821 178.398 176.600 -0.038 0.000 1.044 300 K CA 0.597 56.866 56.287 -0.030 0.000 0.973 300 K CB 0.109 32.597 32.500 -0.019 0.000 0.767 300 K HN 0.250 nan 8.250 nan 0.000 0.475 301 Q N 0.519 120.293 119.800 -0.043 0.000 2.378 301 Q HA 0.047 4.386 4.340 -0.002 0.000 0.205 301 Q C 0.134 176.082 176.000 -0.087 0.000 0.954 301 Q CA 0.297 56.070 55.803 -0.049 0.000 0.901 301 Q CB 0.065 28.782 28.738 -0.035 0.000 0.981 301 Q HN 0.266 nan 8.270 nan 0.000 0.483 302 L N 0.055 121.212 121.223 -0.110 0.000 2.439 302 L HA 0.032 4.371 4.340 -0.002 0.000 0.269 302 L C 1.304 178.067 176.870 -0.178 0.000 1.179 302 L CA -0.084 54.654 54.840 -0.169 0.000 0.828 302 L CB 0.881 42.840 42.059 -0.166 0.000 1.106 302 L HN -0.010 nan 8.230 nan 0.000 0.467 303 T N -0.884 113.491 114.554 -0.299 0.000 2.901 303 T HA -0.001 4.348 4.350 -0.002 0.000 0.252 303 T C 0.608 175.211 174.700 -0.160 0.000 1.035 303 T CA 1.143 63.081 62.100 -0.271 0.000 1.142 303 T CB 0.086 68.692 68.868 -0.436 0.000 0.869 303 T HN 0.820 nan 8.240 nan 0.000 0.442 304 T N -0.131 114.323 114.554 -0.166 0.000 2.900 304 T HA 0.732 5.081 4.350 -0.002 0.000 0.295 304 T C -1.060 173.634 174.700 -0.009 0.000 1.044 304 T CA -0.925 61.189 62.100 0.022 0.000 0.995 304 T CB 1.636 70.638 68.868 0.224 0.000 1.072 304 T HN 0.114 nan 8.240 nan 0.000 0.473 305 I N 2.624 123.189 120.570 -0.008 0.000 2.439 305 I HA 0.369 4.538 4.170 -0.002 0.000 0.285 305 I C -0.162 175.943 176.117 -0.020 0.000 1.021 305 I CA -0.972 60.311 61.300 -0.029 0.000 1.091 305 I CB 1.522 39.496 38.000 -0.044 0.000 1.242 305 I HN 0.752 nan 8.210 nan 0.000 0.439 306 N N 5.046 123.728 118.700 -0.030 0.000 2.721 306 N HA -0.212 4.527 4.740 -0.002 0.000 0.249 306 N C 0.937 176.442 175.510 -0.009 0.000 1.072 306 N CA 1.399 54.417 53.050 -0.053 0.000 0.710 306 N CB -0.733 37.684 38.487 -0.117 0.000 0.993 306 N HN 1.197 nan 8.380 nan 0.000 0.547 307 G N -1.878 106.947 108.800 0.041 0.000 2.241 307 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.244 307 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.244 307 G C -0.066 174.861 174.900 0.046 0.000 0.998 307 G CA 0.605 45.737 45.100 0.055 0.000 0.621 307 G HN 0.352 nan 8.290 nan 0.000 0.519 308 K N 1.265 121.682 120.400 0.028 0.000 2.156 308 K HA 0.439 4.758 4.320 -0.002 0.000 0.271 308 K C 0.420 177.034 176.600 0.024 0.000 0.995 308 K CA -0.607 55.692 56.287 0.020 0.000 0.890 308 K CB 1.552 34.053 32.500 0.002 0.000 1.073 308 K HN 0.298 nan 8.250 nan 0.000 0.454 309 K N 1.162 121.577 120.400 0.025 0.000 2.448 309 K HA 0.081 4.400 4.320 -0.002 0.000 0.278 309 K C -0.140 176.460 176.600 -0.001 0.000 1.009 309 K CA -0.189 56.110 56.287 0.020 0.000 0.995 309 K CB 0.529 33.042 32.500 0.021 0.000 0.917 309 K HN 0.222 nan 8.250 nan 0.000 0.481 310 V N 2.856 122.760 119.914 -0.016 0.000 2.432 310 V HA 0.476 4.595 4.120 -0.002 0.000 0.271 310 V C 0.206 176.289 176.094 -0.018 0.000 1.046 310 V CA -0.201 62.084 62.300 -0.024 0.000 0.945 310 V CB 0.601 32.399 31.823 -0.042 0.000 0.992 310 V HN 0.954 nan 8.190 nan 0.000 0.471 311 A N 0.000 122.813 122.820 -0.012 0.000 2.254 311 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 311 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 311 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 311 A HN 0.000 nan 8.150 nan 0.000 0.486