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 2i32_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKVQVNNVV VLDNPSPFYN PFQFEITFEC IEDLSEDLEW KIIYVGSAES DATA SEQUENCE EEYDQVLDSV LVGPVPAGRH MFVFQADAPN PGLIPDADAV GVTVVLITCT DATA SEQUENCE YRGQEFIRVG YYVNNEYTET ELRENPPVKP DFSKLQRNIL ASNPRVTRFH DATA SEQUENCE INWE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.228 176.300 -0.120 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 A N 1.496 124.220 122.820 -0.160 0.000 2.354 2 A HA 0.435 4.760 4.320 0.007 0.000 0.269 2 A C 0.740 177.776 177.584 -0.912 0.000 1.109 2 A CA -0.100 51.626 52.037 -0.518 0.000 0.800 2 A CB 0.421 19.377 19.000 -0.075 0.000 1.045 2 A HN 0.535 nan 8.150 nan 0.000 0.489 3 K N 0.770 120.123 120.400 -1.745 0.000 2.211 3 K HA 0.024 4.349 4.320 0.007 0.000 0.203 3 K C -0.161 175.933 176.600 -0.843 0.000 1.050 3 K CA 0.891 56.483 56.287 -1.158 0.000 0.945 3 K CB -0.089 31.727 32.500 -1.139 0.000 0.732 3 K HN 0.459 nan 8.250 nan 0.000 0.451 4 V N 1.546 120.846 119.914 -1.022 0.000 2.495 4 V HA 0.224 4.348 4.120 0.007 0.000 0.298 4 V C -0.512 175.547 176.094 -0.059 0.000 1.031 4 V CA -0.874 61.216 62.300 -0.350 0.000 0.871 4 V CB 1.761 33.447 31.823 -0.229 0.000 0.988 4 V HN 0.086 nan 8.190 nan 0.000 0.432 5 Q N 2.598 122.475 119.800 0.128 0.000 2.323 5 Q HA 0.510 4.854 4.340 0.007 0.000 0.271 5 Q C -1.420 174.761 176.000 0.302 0.000 1.048 5 Q CA -0.513 55.395 55.803 0.175 0.000 0.792 5 Q CB 2.523 31.304 28.738 0.071 0.000 1.280 5 Q HN 0.577 nan 8.270 nan 0.000 0.441 6 V N 4.802 124.901 119.914 0.308 0.000 2.408 6 V HA 0.147 4.271 4.120 0.007 0.000 0.267 6 V C 1.046 177.271 176.094 0.218 0.000 1.047 6 V CA -0.256 62.256 62.300 0.354 0.000 0.937 6 V CB 0.875 32.901 31.823 0.339 0.000 0.999 6 V HN 0.667 nan 8.190 nan 0.000 0.472 7 N N 3.662 122.482 118.700 0.199 0.000 2.333 7 N HA 0.019 4.763 4.740 0.007 0.000 0.178 7 N C 0.532 176.100 175.510 0.097 0.000 1.018 7 N CA 0.651 53.768 53.050 0.112 0.000 0.882 7 N CB 0.115 38.644 38.487 0.070 0.000 0.984 7 N HN 0.729 nan 8.380 nan 0.000 0.434 8 N N -1.177 117.595 118.700 0.119 0.000 3.265 8 N HA 0.215 4.959 4.740 0.007 0.000 0.235 8 N C -2.285 173.294 175.510 0.114 0.000 1.343 8 N CA -0.393 52.717 53.050 0.100 0.000 0.904 8 N CB 1.407 39.936 38.487 0.070 0.000 1.492 8 N HN -0.312 nan 8.380 nan 0.000 0.504 9 V N 1.601 121.593 119.914 0.131 0.000 2.524 9 V HA 0.484 4.609 4.120 0.007 0.000 0.297 9 V C -0.720 175.483 176.094 0.182 0.000 1.035 9 V CA -0.729 61.669 62.300 0.164 0.000 0.867 9 V CB 1.593 33.552 31.823 0.227 0.000 1.004 9 V HN 0.501 nan 8.190 nan 0.000 0.426 10 V N 5.585 125.578 119.914 0.132 0.000 2.370 10 V HA 0.349 4.473 4.120 0.007 0.000 0.279 10 V C 0.111 176.254 176.094 0.082 0.000 1.029 10 V CA -0.617 61.737 62.300 0.090 0.000 0.870 10 V CB 1.924 33.770 31.823 0.039 0.000 0.984 10 V HN 0.625 nan 8.190 nan 0.000 0.451 11 V N 7.485 127.417 119.914 0.029 0.000 2.405 11 V HA 0.253 4.377 4.120 0.007 0.000 0.264 11 V C 0.337 176.345 176.094 -0.142 0.000 1.048 11 V CA -0.012 62.228 62.300 -0.100 0.000 0.966 11 V CB 0.426 32.133 31.823 -0.192 0.000 1.015 11 V HN 0.598 nan 8.190 nan 0.000 0.477 12 L N 3.246 124.357 121.223 -0.186 0.000 2.454 12 L HA 0.451 4.796 4.340 0.007 0.000 0.256 12 L C 0.838 177.596 176.870 -0.188 0.000 1.136 12 L CA -0.622 54.127 54.840 -0.153 0.000 0.804 12 L CB 0.156 42.137 42.059 -0.129 0.000 1.181 12 L HN 0.675 nan 8.230 nan 0.000 0.469 13 D N 1.348 121.664 120.400 -0.140 0.000 2.802 13 D HA -0.263 4.382 4.640 0.007 0.000 0.229 13 D C -0.790 175.409 176.300 -0.168 0.000 1.203 13 D CA 0.730 54.645 54.000 -0.141 0.000 0.712 13 D CB -0.649 40.059 40.800 -0.153 0.000 0.973 13 D HN 0.629 nan 8.370 nan 0.000 0.407 14 N N 1.172 119.790 118.700 -0.136 0.000 2.397 14 N HA 0.517 5.262 4.740 0.007 0.000 0.291 14 N C -2.488 172.971 175.510 -0.085 0.000 1.065 14 N CA -1.248 51.723 53.050 -0.132 0.000 0.884 14 N CB 1.503 39.901 38.487 -0.148 0.000 1.551 14 N HN -0.006 nan 8.380 nan 0.000 0.487 15 P HA 0.466 nan 4.420 nan 0.000 0.277 15 P C -0.935 176.305 177.300 -0.100 0.000 1.276 15 P CA -0.311 62.737 63.100 -0.086 0.000 0.788 15 P CB 0.776 32.443 31.700 -0.055 0.000 1.114 16 S N -2.586 113.048 115.700 -0.111 0.000 2.636 16 S HA 0.485 4.959 4.470 0.007 0.000 0.266 16 S C -3.323 171.220 174.600 -0.095 0.000 1.147 16 S CA -1.255 56.880 58.200 -0.108 0.000 0.815 16 S CB 0.754 63.862 63.200 -0.153 0.000 1.119 16 S HN 0.181 nan 8.310 nan 0.000 0.470 17 P HA 0.262 nan 4.420 nan 0.000 0.268 17 P C 0.510 177.785 177.300 -0.041 0.000 1.205 17 P CA -0.374 62.709 63.100 -0.028 0.000 0.771 17 P CB 0.042 31.750 31.700 0.014 0.000 0.858 18 F N 2.805 122.649 119.950 -0.177 0.000 2.147 18 F HA -0.282 4.249 4.527 0.007 0.000 0.301 18 F C 1.602 177.336 175.800 -0.111 0.000 1.084 18 F CA 1.610 59.507 58.000 -0.171 0.000 1.268 18 F CB -0.495 38.403 39.000 -0.171 0.000 1.009 18 F HN 0.375 nan 8.300 nan 0.000 0.486 19 Y N -0.202 120.198 120.300 0.168 0.000 2.509 19 Y HA -0.121 4.433 4.550 0.007 0.000 0.293 19 Y C 0.809 176.643 175.900 -0.110 0.000 1.133 19 Y CA -0.353 57.782 58.100 0.058 0.000 1.283 19 Y CB -0.488 38.041 38.460 0.114 0.000 1.001 19 Y HN -0.025 nan 8.280 nan 0.000 0.555 20 N N 1.300 119.982 118.700 -0.030 0.000 2.479 20 N HA 0.060 4.804 4.740 0.007 0.000 0.257 20 N C -2.601 172.765 175.510 -0.240 0.000 1.232 20 N CA -1.295 51.681 53.050 -0.123 0.000 0.920 20 N CB 0.101 38.492 38.487 -0.160 0.000 1.105 20 N HN -0.087 nan 8.380 nan 0.000 0.444 21 P HA 0.151 nan 4.420 nan 0.000 0.274 21 P C -0.556 176.596 177.300 -0.247 0.000 1.231 21 P CA -0.104 62.917 63.100 -0.131 0.000 0.790 21 P CB 0.378 32.047 31.700 -0.051 0.000 0.951 22 F N 0.876 120.681 119.950 -0.242 0.000 2.443 22 F HA 0.236 4.768 4.527 0.007 0.000 0.353 22 F C 1.169 176.700 175.800 -0.448 0.000 1.101 22 F CA 0.693 58.453 58.000 -0.400 0.000 1.226 22 F CB 0.478 39.267 39.000 -0.352 0.000 1.140 22 F HN 0.154 nan 8.300 nan 0.000 0.557 23 Q N 3.693 123.213 119.800 -0.467 0.000 2.337 23 Q HA 0.368 4.712 4.340 0.007 0.000 0.264 23 Q C -1.603 174.121 176.000 -0.459 0.000 1.007 23 Q CA -0.495 55.106 55.803 -0.336 0.000 0.727 23 Q CB 1.578 30.191 28.738 -0.208 0.000 1.256 23 Q HN 0.447 nan 8.270 nan 0.000 0.467 24 F N 1.203 121.117 119.950 -0.059 0.000 2.436 24 F HA 0.275 4.807 4.527 0.009 0.000 0.340 24 F C 0.472 176.183 175.800 -0.149 0.000 1.113 24 F CA -0.777 57.175 58.000 -0.081 0.000 1.022 24 F CB 1.507 40.476 39.000 -0.051 0.000 1.128 24 F HN 0.370 nan 8.300 nan 0.000 0.466 25 E N 5.072 125.296 120.200 0.040 0.000 2.055 25 E HA 0.432 4.786 4.350 0.007 0.000 0.274 25 E C -1.035 175.508 176.600 -0.094 0.000 0.949 25 E CA -0.235 56.120 56.400 -0.075 0.000 0.775 25 E CB 0.570 30.250 29.700 -0.033 0.000 1.097 25 E HN 0.591 nan 8.360 nan 0.000 0.404 26 I N 3.155 123.548 120.570 -0.294 0.000 2.437 26 I HA 0.277 4.452 4.170 0.007 0.000 0.298 26 I C -0.093 176.015 176.117 -0.015 0.000 0.984 26 I CA -0.597 60.585 61.300 -0.197 0.000 1.214 26 I CB 2.125 39.855 38.000 -0.451 0.000 1.365 26 I HN 0.383 nan 8.210 nan 0.000 0.469 27 T N 6.185 120.801 114.554 0.104 0.000 2.841 27 T HA 0.633 4.987 4.350 0.007 0.000 0.285 27 T C -0.757 174.084 174.700 0.235 0.000 0.991 27 T CA -0.438 61.719 62.100 0.095 0.000 0.966 27 T CB 0.887 69.774 68.868 0.032 0.000 0.962 27 T HN 0.419 nan 8.240 nan 0.000 0.438 28 F N 0.475 120.539 119.950 0.190 0.000 2.643 28 F HA 0.856 5.386 4.527 0.005 0.000 0.314 28 F C -0.834 175.054 175.800 0.146 0.000 1.096 28 F CA -1.299 56.840 58.000 0.232 0.000 0.953 28 F CB 1.542 40.802 39.000 0.433 0.000 1.345 28 F HN 0.542 nan 8.300 nan 0.000 0.468 29 E N 0.949 121.299 120.200 0.250 0.000 2.293 29 E HA 0.547 4.901 4.350 0.007 0.000 0.270 29 E C -1.945 174.756 176.600 0.169 0.000 0.879 29 E CA -0.993 55.422 56.400 0.025 0.000 0.756 29 E CB 1.996 31.650 29.700 -0.078 0.000 1.208 29 E HN 0.942 nan 8.360 nan 0.000 0.428 30 C N 4.390 123.752 119.300 0.104 0.000 2.303 30 C HA 0.428 4.892 4.460 0.007 0.000 0.326 30 C C 1.331 176.298 174.990 -0.039 0.000 1.285 30 C CA -0.620 58.444 59.018 0.076 0.000 1.675 30 C CB -0.584 27.287 27.740 0.218 0.000 2.289 30 C HN 1.047 nan 8.230 nan 0.000 0.512 31 I N 2.912 123.411 120.570 -0.120 0.000 2.928 31 I HA 0.070 4.244 4.170 0.007 0.000 0.266 31 I C 0.378 176.438 176.117 -0.095 0.000 1.234 31 I CA 0.926 62.155 61.300 -0.119 0.000 1.483 31 I CB 0.034 37.937 38.000 -0.163 0.000 1.097 31 I HN 0.913 nan 8.210 nan 0.000 0.455 32 E N -0.564 119.581 120.200 -0.092 0.000 2.451 32 E HA 0.160 4.514 4.350 0.007 0.000 0.295 32 E C -1.237 175.349 176.600 -0.024 0.000 0.966 32 E CA -0.852 55.516 56.400 -0.053 0.000 0.808 32 E CB 0.306 29.966 29.700 -0.066 0.000 1.242 32 E HN -0.146 nan 8.360 nan 0.000 0.412 33 D N 2.856 123.265 120.400 0.016 0.000 2.923 33 D HA -0.069 4.575 4.640 0.007 0.000 0.220 33 D C -0.080 176.250 176.300 0.050 0.000 1.099 33 D CA 0.964 54.989 54.000 0.043 0.000 0.807 33 D CB 0.395 41.220 40.800 0.042 0.000 1.155 33 D HN 0.394 nan 8.370 nan 0.000 0.524 34 L N 1.855 123.121 121.223 0.072 0.000 2.350 34 L HA 0.075 4.420 4.340 0.007 0.000 0.275 34 L C 1.764 178.740 176.870 0.176 0.000 1.099 34 L CA -0.455 54.466 54.840 0.135 0.000 0.808 34 L CB 1.153 43.282 42.059 0.117 0.000 1.149 34 L HN 0.371 nan 8.230 nan 0.000 0.442 35 S N -0.268 115.568 115.700 0.227 0.000 2.527 35 S HA 0.093 4.567 4.470 0.007 0.000 0.222 35 S C 0.413 175.086 174.600 0.121 0.000 0.985 35 S CA -0.026 58.259 58.200 0.141 0.000 0.921 35 S CB 0.188 63.452 63.200 0.107 0.000 0.772 35 S HN 0.674 nan 8.310 nan 0.000 0.529 36 E N 0.330 120.652 120.200 0.203 0.000 2.431 36 E HA 0.529 4.884 4.350 0.007 0.000 0.268 36 E C -1.594 175.149 176.600 0.238 0.000 0.953 36 E CA -0.790 55.678 56.400 0.114 0.000 0.810 36 E CB 1.180 30.812 29.700 -0.112 0.000 1.369 36 E HN -0.000 nan 8.360 nan 0.000 0.440 37 D N 0.182 120.664 120.400 0.136 0.000 2.312 37 D HA 0.320 4.964 4.640 0.007 0.000 0.248 37 D C -0.382 176.044 176.300 0.211 0.000 1.086 37 D CA -0.176 53.910 54.000 0.143 0.000 0.948 37 D CB 0.688 41.524 40.800 0.059 0.000 1.162 37 D HN 0.222 nan 8.370 nan 0.000 0.446 38 L N 0.818 122.139 121.223 0.164 0.000 2.357 38 L HA 0.302 4.646 4.340 0.007 0.000 0.273 38 L C 0.559 177.432 176.870 0.004 0.000 1.080 38 L CA -0.353 54.548 54.840 0.103 0.000 0.803 38 L CB 0.943 43.014 42.059 0.020 0.000 1.174 38 L HN 0.306 nan 8.230 nan 0.000 0.443 39 E N 2.230 122.352 120.200 -0.129 0.000 2.155 39 E HA 0.269 4.623 4.350 0.007 0.000 0.264 39 E C -1.822 174.656 176.600 -0.204 0.000 0.886 39 E CA -0.663 55.685 56.400 -0.087 0.000 0.752 39 E CB 0.924 30.592 29.700 -0.053 0.000 1.133 39 E HN 0.333 nan 8.360 nan 0.000 0.414 40 W N 3.699 124.916 121.300 -0.137 0.000 2.551 40 W HA 0.472 5.135 4.660 0.005 0.000 0.330 40 W C -0.030 176.539 176.519 0.084 0.000 1.063 40 W CA -0.646 56.642 57.345 -0.095 0.000 1.222 40 W CB 1.267 30.568 29.460 -0.265 0.000 1.349 40 W HN 0.222 nan 8.180 nan 0.000 0.536 41 K N 2.775 123.464 120.400 0.481 0.000 2.426 41 K HA 0.633 4.957 4.320 0.007 0.000 0.251 41 K C -1.257 175.583 176.600 0.400 0.000 0.941 41 K CA -1.039 55.515 56.287 0.445 0.000 0.808 41 K CB 2.644 35.256 32.500 0.186 0.000 1.265 41 K HN 0.362 nan 8.250 nan 0.000 0.432 42 I N 3.745 124.431 120.570 0.193 0.000 2.382 42 I HA 0.372 4.546 4.170 0.007 0.000 0.286 42 I C -0.741 175.351 176.117 -0.042 0.000 1.002 42 I CA -0.684 60.577 61.300 -0.064 0.000 1.135 42 I CB 1.172 38.963 38.000 -0.348 0.000 1.288 42 I HN 0.371 nan 8.210 nan 0.000 0.448 43 I N 6.720 127.265 120.570 -0.041 0.000 2.406 43 I HA 0.277 4.451 4.170 0.007 0.000 0.290 43 I C -1.001 175.119 176.117 0.004 0.000 0.999 43 I CA -0.811 60.488 61.300 -0.002 0.000 1.124 43 I CB 1.573 39.578 38.000 0.009 0.000 1.289 43 I HN 0.432 nan 8.210 nan 0.000 0.441 44 Y N 6.386 126.636 120.300 -0.084 0.000 2.330 44 Y HA 0.482 5.037 4.550 0.009 0.000 0.336 44 Y C -0.381 175.544 175.900 0.041 0.000 1.036 44 Y CA -0.610 57.461 58.100 -0.048 0.000 1.125 44 Y CB 1.446 39.876 38.460 -0.050 0.000 1.194 44 Y HN 0.253 nan 8.280 nan 0.000 0.469 45 V N 7.610 127.395 119.914 -0.216 0.000 2.353 45 V HA 0.165 4.289 4.120 0.007 0.000 0.264 45 V C 1.047 177.152 176.094 0.018 0.000 1.049 45 V CA 0.655 62.925 62.300 -0.049 0.000 0.896 45 V CB 0.586 32.367 31.823 -0.071 0.000 1.025 45 V HN 1.143 nan 8.190 nan 0.000 0.475 46 G N 3.529 112.494 108.800 0.274 0.000 2.422 46 G HA2 -0.031 3.933 3.960 0.007 0.000 0.218 46 G HA3 -0.031 3.933 3.960 0.007 0.000 0.218 46 G C 0.664 175.669 174.900 0.174 0.000 1.140 46 G CA 0.935 46.243 45.100 0.347 0.000 0.775 46 G HN 0.673 nan 8.290 nan 0.000 0.545 47 S N -2.231 113.546 115.700 0.128 0.000 2.533 47 S HA 0.559 5.033 4.470 0.007 0.000 0.271 47 S C 0.576 175.222 174.600 0.076 0.000 1.143 47 S CA 0.279 58.497 58.200 0.030 0.000 0.891 47 S CB 1.468 64.563 63.200 -0.175 0.000 1.105 47 S HN 0.497 nan 8.310 nan 0.000 0.468 48 A N 2.939 125.786 122.820 0.046 0.000 2.167 48 A HA 0.134 4.458 4.320 0.007 0.000 0.214 48 A C 1.705 179.329 177.584 0.068 0.000 1.151 48 A CA 0.660 52.731 52.037 0.057 0.000 0.735 48 A CB -0.380 18.645 19.000 0.043 0.000 0.802 48 A HN 0.855 nan 8.150 nan 0.000 0.467 49 E N 0.152 120.390 120.200 0.063 0.000 2.038 49 E HA -0.094 4.261 4.350 0.007 0.000 0.195 49 E C 0.555 177.236 176.600 0.134 0.000 1.000 49 E CA 1.299 57.745 56.400 0.078 0.000 0.803 49 E CB -0.119 29.610 29.700 0.048 0.000 0.750 49 E HN 0.406 nan 8.360 nan 0.000 0.448 50 S N -1.069 114.773 115.700 0.237 0.000 2.540 50 S HA 0.157 4.631 4.470 0.007 0.000 0.275 50 S C 0.162 174.884 174.600 0.203 0.000 1.123 50 S CA -0.652 57.682 58.200 0.225 0.000 0.907 50 S CB 1.646 65.010 63.200 0.272 0.000 1.081 50 S HN 0.005 nan 8.310 nan 0.000 0.476 51 E N 1.795 122.046 120.200 0.085 0.000 2.338 51 E HA -0.156 4.199 4.350 0.007 0.000 0.197 51 E C 1.251 177.847 176.600 -0.006 0.000 1.007 51 E CA 0.530 56.961 56.400 0.051 0.000 0.849 51 E CB 0.056 29.766 29.700 0.017 0.000 0.774 51 E HN 0.806 nan 8.360 nan 0.000 0.506 52 E N 0.229 120.368 120.200 -0.103 0.000 2.455 52 E HA -0.191 4.164 4.350 0.007 0.000 0.202 52 E C 0.378 176.659 176.600 -0.531 0.000 1.045 52 E CA 0.817 57.017 56.400 -0.334 0.000 0.872 52 E CB 0.079 29.501 29.700 -0.463 0.000 0.792 52 E HN 0.396 nan 8.360 nan 0.000 0.542 53 Y N 0.077 120.408 120.300 0.052 0.000 2.584 53 Y HA 0.222 4.776 4.550 0.007 0.000 0.254 53 Y C -0.293 175.664 175.900 0.095 0.000 1.177 53 Y CA -0.854 57.291 58.100 0.074 0.000 1.216 53 Y CB 0.543 39.054 38.460 0.085 0.000 1.172 53 Y HN -0.095 nan 8.280 nan 0.000 0.529 54 D N 1.495 121.977 120.400 0.136 0.000 2.389 54 D HA 0.140 4.785 4.640 0.007 0.000 0.247 54 D C -0.259 176.109 176.300 0.113 0.000 1.128 54 D CA 0.340 54.414 54.000 0.123 0.000 0.884 54 D CB 0.763 41.602 40.800 0.065 0.000 1.194 54 D HN 0.257 nan 8.370 nan 0.000 0.441 55 Q N 0.832 120.720 119.800 0.146 0.000 2.325 55 Q HA 0.390 4.735 4.340 0.007 0.000 0.270 55 Q C -0.955 175.096 176.000 0.084 0.000 1.020 55 Q CA -0.806 55.064 55.803 0.112 0.000 0.785 55 Q CB 2.314 31.130 28.738 0.129 0.000 1.259 55 Q HN 0.196 nan 8.270 nan 0.000 0.452 56 V N 5.513 125.462 119.914 0.058 0.000 2.370 56 V HA -0.003 4.121 4.120 0.007 0.000 0.257 56 V C 1.363 177.487 176.094 0.051 0.000 1.064 56 V CA 0.426 62.758 62.300 0.054 0.000 0.975 56 V CB -0.015 31.840 31.823 0.054 0.000 1.067 56 V HN 0.856 nan 8.190 nan 0.000 0.485 57 L N 2.356 123.596 121.223 0.029 0.000 2.141 57 L HA 0.062 4.407 4.340 0.007 0.000 0.209 57 L C 0.734 177.637 176.870 0.055 0.000 1.094 57 L CA 1.272 56.121 54.840 0.014 0.000 0.763 57 L CB -0.022 42.004 42.059 -0.055 0.000 0.908 57 L HN 0.654 nan 8.230 nan 0.000 0.437 58 D N -2.384 118.076 120.400 0.101 0.000 2.728 58 D HA 0.230 4.874 4.640 0.007 0.000 0.249 58 D C -1.557 174.930 176.300 0.312 0.000 1.225 58 D CA -0.244 53.875 54.000 0.200 0.000 0.748 58 D CB 1.827 42.780 40.800 0.255 0.000 1.326 58 D HN -0.281 nan 8.370 nan 0.000 0.426 59 S N 0.944 116.808 115.700 0.273 0.000 2.647 59 S HA 0.735 5.210 4.470 0.007 0.000 0.300 59 S C -1.115 173.590 174.600 0.176 0.000 1.129 59 S CA -0.435 57.904 58.200 0.232 0.000 1.029 59 S CB 0.497 63.776 63.200 0.131 0.000 1.007 59 S HN 0.574 nan 8.310 nan 0.000 0.484 60 V N 3.263 123.243 119.914 0.111 0.000 2.962 60 V HA 0.737 4.861 4.120 0.007 0.000 0.313 60 V C -1.075 175.015 176.094 -0.007 0.000 1.099 60 V CA -1.040 61.268 62.300 0.013 0.000 0.971 60 V CB 1.615 33.390 31.823 -0.080 0.000 1.028 60 V HN 0.739 nan 8.190 nan 0.000 0.430 61 L N 2.587 123.801 121.223 -0.015 0.000 2.334 61 L HA 0.769 5.114 4.340 0.007 0.000 0.275 61 L C -0.644 176.187 176.870 -0.064 0.000 1.036 61 L CA -0.872 53.966 54.840 -0.004 0.000 0.807 61 L CB 1.984 44.043 42.059 -0.001 0.000 1.231 61 L HN 0.550 nan 8.230 nan 0.000 0.438 62 V N 1.565 121.455 119.914 -0.041 0.000 2.444 62 V HA 0.923 5.048 4.120 0.007 0.000 0.294 62 V C 0.173 176.242 176.094 -0.042 0.000 1.022 62 V CA -0.246 61.961 62.300 -0.155 0.000 0.850 62 V CB 1.400 33.040 31.823 -0.305 0.000 0.992 62 V HN 0.961 nan 8.190 nan 0.000 0.426 63 G N 5.117 113.883 108.800 -0.055 0.000 2.338 63 G HA2 0.592 4.556 3.960 0.007 0.000 0.295 63 G HA3 0.592 4.556 3.960 0.007 0.000 0.295 63 G C -3.207 171.675 174.900 -0.031 0.000 1.461 63 G CA -0.620 44.469 45.100 -0.017 0.000 0.817 63 G HN 0.587 nan 8.290 nan 0.000 0.556 64 P HA 0.518 nan 4.420 nan 0.000 0.274 64 P C -0.565 176.718 177.300 -0.029 0.000 1.246 64 P CA -0.377 62.721 63.100 -0.003 0.000 0.795 64 P CB 1.582 33.284 31.700 0.004 0.000 1.006 65 V N 3.008 122.933 119.914 0.018 0.000 2.220 65 V HA 0.211 4.335 4.120 0.007 0.000 0.265 65 V C -1.906 174.227 176.094 0.066 0.000 1.078 65 V CA -1.486 60.826 62.300 0.020 0.000 0.872 65 V CB 0.473 32.387 31.823 0.152 0.000 1.121 65 V HN 0.603 nan 8.190 nan 0.000 0.460 66 P HA 0.279 nan 4.420 nan 0.000 0.274 66 P C 0.056 177.505 177.300 0.249 0.000 1.231 66 P CA -0.034 63.133 63.100 0.111 0.000 0.790 66 P CB 1.244 32.994 31.700 0.082 0.000 0.951 67 A N 1.608 124.512 122.820 0.140 0.000 2.547 67 A HA 0.463 4.787 4.320 0.007 0.000 0.233 67 A C 0.930 178.558 177.584 0.074 0.000 1.067 67 A CA 1.242 53.336 52.037 0.095 0.000 0.763 67 A CB -1.247 17.767 19.000 0.022 0.000 1.007 67 A HN 0.962 nan 8.150 nan 0.000 0.506 68 G N 0.274 109.033 108.800 -0.067 0.000 2.315 68 G HA2 0.268 4.232 3.960 0.007 0.000 0.296 68 G HA3 0.268 4.232 3.960 0.007 0.000 0.296 68 G C -0.607 173.958 174.900 -0.559 0.000 1.289 68 G CA -0.226 44.726 45.100 -0.246 0.000 0.996 68 G HN 1.019 nan 8.290 nan 0.000 0.487 69 R N 0.350 120.466 120.500 -0.640 0.000 2.445 69 R HA 0.657 5.001 4.340 0.007 0.000 0.308 69 R C -0.831 174.948 176.300 -0.869 0.000 0.961 69 R CA -0.712 55.011 56.100 -0.629 0.000 0.862 69 R CB 0.715 30.834 30.300 -0.302 0.000 1.144 69 R HN 0.721 nan 8.270 nan 0.000 0.447 70 H N 3.562 122.335 119.070 -0.495 0.000 2.894 70 H HA 0.444 5.005 4.556 0.008 0.000 0.368 70 H C -0.796 174.263 175.328 -0.448 0.000 1.181 70 H CA -0.841 54.894 56.048 -0.523 0.000 1.146 70 H CB 2.211 31.551 29.762 -0.703 0.000 1.839 70 H HN 0.502 nan 8.280 nan 0.000 0.557 71 M N 2.263 121.853 119.600 -0.017 0.000 2.371 71 M HA 0.446 4.930 4.480 0.007 0.000 0.287 71 M C -2.029 174.424 176.300 0.254 0.000 1.149 71 M CA -0.776 54.576 55.300 0.086 0.000 0.929 71 M CB 2.186 34.798 32.600 0.020 0.000 1.683 71 M HN 0.540 nan 8.290 nan 0.000 0.470 72 F N 2.332 122.291 119.950 0.015 0.000 2.686 72 F HA 0.799 5.329 4.527 0.006 0.000 0.311 72 F C -2.245 173.568 175.800 0.022 0.000 1.128 72 F CA -1.079 56.927 58.000 0.010 0.000 0.946 72 F CB 0.865 39.859 39.000 -0.011 0.000 1.336 72 F HN 0.177 nan 8.300 nan 0.000 0.457 73 V N 3.253 123.150 119.914 -0.029 0.000 2.370 73 V HA 0.310 4.435 4.120 0.007 0.000 0.279 73 V C -0.921 175.205 176.094 0.054 0.000 1.029 73 V CA -0.413 61.831 62.300 -0.094 0.000 0.870 73 V CB 1.018 32.854 31.823 0.022 0.000 0.984 73 V HN 0.655 nan 8.190 nan 0.000 0.451 74 F N 5.756 125.552 119.950 -0.257 0.000 2.334 74 F HA 0.471 5.001 4.527 0.006 0.000 0.367 74 F C 0.015 175.883 175.800 0.113 0.000 1.115 74 F CA -0.916 57.092 58.000 0.013 0.000 1.116 74 F CB 0.954 39.927 39.000 -0.044 0.000 1.230 74 F HN 0.582 nan 8.300 nan 0.000 0.484 75 Q N 4.676 124.704 119.800 0.380 0.000 2.309 75 Q HA 0.775 5.119 4.340 0.007 0.000 0.264 75 Q C -1.774 174.285 176.000 0.098 0.000 1.008 75 Q CA -0.712 55.167 55.803 0.127 0.000 0.853 75 Q CB 1.949 30.749 28.738 0.104 0.000 1.314 75 Q HN 0.808 nan 8.270 nan 0.000 0.448 76 A N 3.264 126.091 122.820 0.011 0.000 2.556 76 A HA 0.491 4.816 4.320 0.007 0.000 0.294 76 A C -1.404 176.226 177.584 0.077 0.000 1.091 76 A CA -0.860 51.194 52.037 0.029 0.000 0.704 76 A CB 1.429 20.371 19.000 -0.096 0.000 1.300 76 A HN 0.806 nan 8.150 nan 0.000 0.406 77 D N 1.349 121.788 120.400 0.064 0.000 2.372 77 D HA 0.446 5.090 4.640 0.007 0.000 0.243 77 D C 0.743 177.087 176.300 0.075 0.000 1.121 77 D CA 0.713 54.743 54.000 0.049 0.000 0.898 77 D CB 1.304 42.121 40.800 0.028 0.000 1.202 77 D HN 0.771 nan 8.370 nan 0.000 0.428 78 A N 3.026 125.858 122.820 0.020 0.000 2.483 78 A HA 0.310 4.634 4.320 0.007 0.000 0.238 78 A C -1.894 175.644 177.584 -0.076 0.000 1.070 78 A CA -0.862 51.142 52.037 -0.055 0.000 0.770 78 A CB -0.351 18.538 19.000 -0.186 0.000 1.008 78 A HN 0.390 nan 8.150 nan 0.000 0.497 79 P HA -0.017 nan 4.420 nan 0.000 0.270 79 P C -0.626 176.661 177.300 -0.020 0.000 1.227 79 P CA -0.270 62.723 63.100 -0.179 0.000 0.788 79 P CB 0.339 31.733 31.700 -0.510 0.000 0.926 80 N N 1.788 120.485 118.700 -0.005 0.000 2.415 80 N HA 0.147 4.891 4.740 0.007 0.000 0.246 80 N C -1.740 173.734 175.510 -0.060 0.000 1.078 80 N CA -2.228 50.819 53.050 -0.006 0.000 0.942 80 N CB 0.209 38.694 38.487 -0.003 0.000 1.140 80 N HN 0.109 nan 8.380 nan 0.000 0.501 81 P HA -0.066 nan 4.420 nan 0.000 0.216 81 P C 1.131 178.236 177.300 -0.325 0.000 1.150 81 P CA 1.059 63.768 63.100 -0.651 0.000 0.843 81 P CB 0.062 31.013 31.700 -1.249 0.000 0.787 82 G N -0.664 108.041 108.800 -0.158 0.000 2.498 82 G HA2 -0.170 3.794 3.960 0.007 0.000 0.219 82 G HA3 -0.170 3.794 3.960 0.007 0.000 0.219 82 G C 1.127 176.033 174.900 0.010 0.000 1.119 82 G CA 0.406 45.475 45.100 -0.051 0.000 0.766 82 G HN 0.285 nan 8.290 nan 0.000 0.552 83 L N -0.030 121.210 121.223 0.028 0.000 2.640 83 L HA 0.430 4.775 4.340 0.007 0.000 0.230 83 L C 0.203 177.177 176.870 0.175 0.000 1.123 83 L CA -0.200 54.708 54.840 0.114 0.000 0.900 83 L CB 0.302 42.431 42.059 0.116 0.000 1.146 83 L HN 0.059 nan 8.230 nan 0.000 0.484 84 I N 1.357 121.992 120.570 0.108 0.000 2.321 84 I HA 0.275 4.450 4.170 0.007 0.000 0.291 84 I C -2.100 174.072 176.117 0.091 0.000 0.998 84 I CA -1.978 59.407 61.300 0.142 0.000 1.227 84 I CB 1.330 39.460 38.000 0.216 0.000 1.368 84 I HN -0.234 nan 8.210 nan 0.000 0.466 85 P HA 0.020 nan 4.420 nan 0.000 0.263 85 P C -0.029 177.285 177.300 0.024 0.000 1.195 85 P CA 0.037 63.097 63.100 -0.066 0.000 0.762 85 P CB 0.513 32.073 31.700 -0.233 0.000 0.799 86 D N 3.317 123.743 120.400 0.043 0.000 2.157 86 D HA -0.245 4.399 4.640 0.007 0.000 0.191 86 D C 1.909 178.221 176.300 0.020 0.000 1.004 86 D CA 2.203 56.236 54.000 0.055 0.000 0.854 86 D CB -0.610 40.215 40.800 0.041 0.000 0.936 86 D HN 0.411 nan 8.370 nan 0.000 0.446 87 A N 0.372 123.191 122.820 -0.001 0.000 2.070 87 A HA -0.151 4.173 4.320 0.007 0.000 0.220 87 A C 1.424 179.002 177.584 -0.009 0.000 1.159 87 A CA 1.461 53.492 52.037 -0.010 0.000 0.656 87 A CB -0.080 18.909 19.000 -0.018 0.000 0.800 87 A HN 0.121 nan 8.150 nan 0.000 0.453 88 D N -0.815 119.587 120.400 0.004 0.000 2.369 88 D HA 0.296 4.940 4.640 0.007 0.000 0.211 88 D C 1.893 178.233 176.300 0.067 0.000 1.077 88 D CA 0.778 54.793 54.000 0.025 0.000 0.842 88 D CB 0.179 40.991 40.800 0.021 0.000 0.947 88 D HN 0.408 nan 8.370 nan 0.000 0.509 89 A N 0.774 123.627 122.820 0.055 0.000 1.858 89 A HA -0.064 4.260 4.320 0.007 0.000 0.216 89 A C 1.325 178.841 177.584 -0.114 0.000 1.190 89 A CA 0.893 52.945 52.037 0.024 0.000 0.617 89 A CB -0.243 18.694 19.000 -0.105 0.000 0.827 89 A HN 0.091 nan 8.150 nan 0.000 0.443 90 V N -0.385 119.431 119.914 -0.162 0.000 2.407 90 V HA 0.635 4.759 4.120 0.007 0.000 0.278 90 V C 0.697 176.736 176.094 -0.091 0.000 1.037 90 V CA 0.354 62.534 62.300 -0.199 0.000 0.900 90 V CB 0.009 31.688 31.823 -0.240 0.000 0.983 90 V HN 1.194 nan 8.190 nan 0.000 0.459 91 G N 4.032 112.789 108.800 -0.071 0.000 2.236 91 G HA2 0.094 4.058 3.960 0.007 0.000 0.231 91 G HA3 0.094 4.058 3.960 0.007 0.000 0.231 91 G C -1.232 173.667 174.900 -0.002 0.000 1.334 91 G CA -0.239 44.840 45.100 -0.036 0.000 1.137 91 G HN 0.706 nan 8.290 nan 0.000 0.482 92 V N 1.480 121.390 119.914 -0.006 0.000 2.513 92 V HA 0.851 4.975 4.120 0.007 0.000 0.299 92 V C 0.553 176.665 176.094 0.031 0.000 1.035 92 V CA 0.577 62.882 62.300 0.009 0.000 0.889 92 V CB 1.225 33.010 31.823 -0.064 0.000 0.988 92 V HN 1.355 nan 8.190 nan 0.000 0.440 93 T N 1.781 116.376 114.554 0.069 0.000 2.590 93 T HA 0.774 5.128 4.350 0.007 0.000 0.282 93 T C -0.478 174.275 174.700 0.088 0.000 0.989 93 T CA -0.468 61.655 62.100 0.038 0.000 1.091 93 T CB 1.741 70.561 68.868 -0.080 0.000 1.460 93 T HN 0.908 nan 8.240 nan 0.000 0.499 94 V N -1.762 118.126 119.914 -0.045 0.000 3.040 94 V HA 0.969 5.093 4.120 0.007 0.000 0.312 94 V C -1.239 174.743 176.094 -0.188 0.000 1.115 94 V CA -0.894 61.387 62.300 -0.031 0.000 0.998 94 V CB 1.775 33.587 31.823 -0.018 0.000 1.042 94 V HN 0.899 nan 8.190 nan 0.000 0.433 95 V N 4.316 124.188 119.914 -0.069 0.000 2.638 95 V HA 0.674 4.798 4.120 0.007 0.000 0.306 95 V C -0.878 175.194 176.094 -0.037 0.000 1.052 95 V CA -0.480 61.772 62.300 -0.080 0.000 0.885 95 V CB 1.721 33.546 31.823 0.003 0.000 0.999 95 V HN 0.958 nan 8.190 nan 0.000 0.424 96 L N 6.388 127.562 121.223 -0.081 0.000 2.334 96 L HA 0.668 5.013 4.340 0.007 0.000 0.273 96 L C -1.161 175.644 176.870 -0.109 0.000 1.013 96 L CA -0.780 54.005 54.840 -0.092 0.000 0.816 96 L CB 2.084 44.100 42.059 -0.070 0.000 1.278 96 L HN 0.470 nan 8.230 nan 0.000 0.431 97 I N 1.230 121.726 120.570 -0.123 0.000 2.418 97 I HA 0.465 4.639 4.170 0.007 0.000 0.287 97 I C 0.167 176.287 176.117 0.006 0.000 1.008 97 I CA -0.124 61.148 61.300 -0.047 0.000 1.104 97 I CB 2.001 39.928 38.000 -0.121 0.000 1.264 97 I HN 0.589 nan 8.210 nan 0.000 0.438 98 T N 1.817 116.404 114.554 0.054 0.000 2.916 98 T HA 0.735 5.089 4.350 0.007 0.000 0.292 98 T C -0.873 173.690 174.700 -0.228 0.000 1.055 98 T CA -0.785 61.259 62.100 -0.093 0.000 1.009 98 T CB 1.743 70.563 68.868 -0.079 0.000 1.118 98 T HN 0.623 nan 8.240 nan 0.000 0.497 99 C N 2.394 121.328 119.300 -0.609 0.000 2.482 99 C HA 0.888 5.352 4.460 0.007 0.000 0.317 99 C C -0.113 174.364 174.990 -0.854 0.000 1.197 99 C CA 0.053 58.440 59.018 -1.051 0.000 1.432 99 C CB 0.584 27.176 27.740 -1.913 0.000 2.062 99 C HN 1.285 nan 8.230 nan 0.000 0.471 100 T N 3.671 117.953 114.554 -0.453 0.000 2.900 100 T HA 0.644 4.998 4.350 0.007 0.000 0.295 100 T C -1.782 172.977 174.700 0.097 0.000 1.044 100 T CA -0.247 61.773 62.100 -0.134 0.000 0.995 100 T CB 1.520 70.311 68.868 -0.128 0.000 1.072 100 T HN 0.725 nan 8.240 nan 0.000 0.473 101 Y N 3.787 124.078 120.300 -0.015 0.000 2.391 101 Y HA 0.541 5.095 4.550 0.008 0.000 0.341 101 Y C 0.498 176.303 175.900 -0.157 0.000 0.965 101 Y CA -1.081 56.959 58.100 -0.100 0.000 1.067 101 Y CB 1.166 39.469 38.460 -0.261 0.000 1.199 101 Y HN 0.902 nan 8.280 nan 0.000 0.450 102 R N 3.993 124.184 120.500 -0.516 0.000 3.188 102 R HA -0.203 4.141 4.340 0.007 0.000 0.247 102 R C 0.868 177.033 176.300 -0.224 0.000 0.918 102 R CA 0.946 56.802 56.100 -0.407 0.000 0.629 102 R CB -2.059 27.964 30.300 -0.461 0.000 1.087 102 R HN 1.363 nan 8.270 nan 0.000 0.462 103 G N 0.296 108.997 108.800 -0.164 0.000 2.233 103 G HA2 -0.364 3.600 3.960 0.007 0.000 0.270 103 G HA3 -0.364 3.600 3.960 0.007 0.000 0.270 103 G C 0.053 174.883 174.900 -0.116 0.000 1.011 103 G CA 1.090 46.117 45.100 -0.121 0.000 0.762 103 G HN 0.750 nan 8.290 nan 0.000 0.511 104 Q N -0.819 118.912 119.800 -0.115 0.000 2.274 104 Q HA 0.598 4.942 4.340 0.007 0.000 0.268 104 Q C -0.523 175.439 176.000 -0.063 0.000 1.015 104 Q CA -0.939 54.798 55.803 -0.110 0.000 0.775 104 Q CB 1.884 30.541 28.738 -0.134 0.000 1.256 104 Q HN 0.369 nan 8.270 nan 0.000 0.442 105 E N 2.830 122.979 120.200 -0.084 0.000 2.376 105 E HA 0.059 4.413 4.350 0.007 0.000 0.266 105 E C -0.683 175.980 176.600 0.105 0.000 1.009 105 E CA -0.039 56.321 56.400 -0.067 0.000 0.902 105 E CB 0.365 30.011 29.700 -0.091 0.000 0.972 105 E HN 0.698 nan 8.360 nan 0.000 0.439 106 F N 4.400 124.354 119.950 0.007 0.000 2.798 106 F HA 0.477 5.006 4.527 0.003 0.000 0.328 106 F C -0.447 175.360 175.800 0.012 0.000 1.098 106 F CA -0.662 57.363 58.000 0.042 0.000 1.172 106 F CB 0.716 39.655 39.000 -0.102 0.000 1.072 106 F HN 0.248 nan 8.300 nan 0.000 0.555 107 I N 1.852 122.170 120.570 -0.420 0.000 2.828 107 I HA 0.492 4.667 4.170 0.007 0.000 0.295 107 I C -1.684 174.228 176.117 -0.343 0.000 1.459 107 I CA -0.712 60.344 61.300 -0.406 0.000 1.015 107 I CB 2.576 40.301 38.000 -0.458 0.000 1.345 107 I HN 0.385 nan 8.210 nan 0.000 0.449 108 R N 5.920 126.256 120.500 -0.272 0.000 2.508 108 R HA 0.671 5.016 4.340 0.007 0.000 0.283 108 R C -2.456 173.722 176.300 -0.203 0.000 1.120 108 R CA -0.505 55.486 56.100 -0.181 0.000 0.958 108 R CB 1.722 31.980 30.300 -0.070 0.000 1.215 108 R HN 0.265 nan 8.270 nan 0.000 0.427 109 V N 3.964 123.763 119.914 -0.192 0.000 2.334 109 V HA 0.648 4.772 4.120 0.007 0.000 0.281 109 V C 0.455 176.343 176.094 -0.342 0.000 1.016 109 V CA -0.315 61.816 62.300 -0.283 0.000 0.832 109 V CB 1.471 33.133 31.823 -0.270 0.000 0.999 109 V HN 0.898 nan 8.190 nan 0.000 0.439 110 G N 3.414 111.983 108.800 -0.385 0.000 2.389 110 G HA2 0.640 4.605 3.960 0.007 0.000 0.328 110 G HA3 0.640 4.605 3.960 0.007 0.000 0.328 110 G C -1.630 172.976 174.900 -0.489 0.000 1.133 110 G CA -0.253 44.642 45.100 -0.342 0.000 0.891 110 G HN 0.451 nan 8.290 nan 0.000 0.485 111 Y N -0.589 119.598 120.300 -0.188 0.000 2.545 111 Y HA 0.461 5.019 4.550 0.012 0.000 0.348 111 Y C -0.811 175.017 175.900 -0.120 0.000 1.002 111 Y CA -0.792 57.231 58.100 -0.128 0.000 1.039 111 Y CB 2.137 40.627 38.460 0.051 0.000 1.271 111 Y HN 0.491 nan 8.280 nan 0.000 0.467 112 Y N 1.016 121.449 120.300 0.221 0.000 2.310 112 Y HA 0.569 5.123 4.550 0.007 0.000 0.326 112 Y C -0.252 175.730 175.900 0.137 0.000 1.151 112 Y CA -1.125 57.047 58.100 0.121 0.000 1.195 112 Y CB 1.160 39.671 38.460 0.084 0.000 1.210 112 Y HN 0.188 nan 8.280 nan 0.000 0.483 113 V N 3.539 123.621 119.914 0.280 0.000 2.540 113 V HA 0.338 4.462 4.120 0.007 0.000 0.302 113 V C -0.697 175.493 176.094 0.158 0.000 1.035 113 V CA -1.082 61.348 62.300 0.216 0.000 0.873 113 V CB 1.808 33.783 31.823 0.253 0.000 0.992 113 V HN 0.679 nan 8.190 nan 0.000 0.428 114 N N 4.079 122.849 118.700 0.117 0.000 2.476 114 N HA 0.325 5.070 4.740 0.007 0.000 0.257 114 N C -0.948 174.592 175.510 0.050 0.000 0.970 114 N CA -0.364 52.725 53.050 0.064 0.000 0.938 114 N CB 0.861 39.368 38.487 0.034 0.000 1.144 114 N HN 0.634 nan 8.380 nan 0.000 0.500 115 N N 3.017 121.743 118.700 0.043 0.000 2.457 115 N HA 0.273 5.017 4.740 0.007 0.000 0.250 115 N C -0.824 174.597 175.510 -0.149 0.000 0.982 115 N CA -0.213 52.836 53.050 -0.002 0.000 0.941 115 N CB 1.362 39.904 38.487 0.092 0.000 1.120 115 N HN 0.544 nan 8.380 nan 0.000 0.505 116 E N 1.339 121.430 120.200 -0.182 0.000 2.416 116 E HA 0.319 4.674 4.350 0.007 0.000 0.273 116 E C -0.880 175.552 176.600 -0.279 0.000 0.935 116 E CA -0.632 55.625 56.400 -0.239 0.000 0.784 116 E CB 1.383 31.029 29.700 -0.091 0.000 1.301 116 E HN 0.319 nan 8.360 nan 0.000 0.454 117 Y N 0.642 120.899 120.300 -0.071 0.000 2.304 117 Y HA 0.092 4.647 4.550 0.008 0.000 0.328 117 Y C 1.879 177.749 175.900 -0.049 0.000 1.123 117 Y CA 0.008 58.064 58.100 -0.073 0.000 1.218 117 Y CB 1.079 39.491 38.460 -0.080 0.000 1.207 117 Y HN 0.498 nan 8.280 nan 0.000 0.495 118 T N -2.246 112.374 114.554 0.110 0.000 3.051 118 T HA 0.014 4.369 4.350 0.007 0.000 0.255 118 T C 0.508 175.237 174.700 0.048 0.000 1.085 118 T CA -0.070 62.062 62.100 0.054 0.000 1.109 118 T CB -0.122 68.761 68.868 0.026 0.000 0.921 118 T HN 0.615 nan 8.240 nan 0.000 0.488 119 E N 2.850 123.085 120.200 0.058 0.000 2.104 119 E HA 0.118 4.472 4.350 0.007 0.000 0.278 119 E C 1.453 178.051 176.600 -0.002 0.000 1.127 119 E CA 0.048 56.455 56.400 0.012 0.000 0.897 119 E CB 0.561 30.251 29.700 -0.015 0.000 1.043 119 E HN 0.472 nan 8.360 nan 0.000 0.410 120 T N 1.689 116.241 114.554 -0.004 0.000 2.721 120 T HA -0.299 4.055 4.350 0.007 0.000 0.268 120 T C 1.530 176.211 174.700 -0.033 0.000 1.038 120 T CA 1.445 63.539 62.100 -0.009 0.000 1.145 120 T CB -0.103 68.759 68.868 -0.009 0.000 0.858 120 T HN 0.494 nan 8.240 nan 0.000 0.459 121 E N 1.505 121.675 120.200 -0.049 0.000 2.023 121 E HA -0.114 4.240 4.350 0.007 0.000 0.196 121 E C 2.301 178.833 176.600 -0.113 0.000 1.003 121 E CA 1.491 57.850 56.400 -0.069 0.000 0.809 121 E CB -0.479 29.179 29.700 -0.069 0.000 0.755 121 E HN 0.647 nan 8.360 nan 0.000 0.449 122 L N 0.237 121.355 121.223 -0.176 0.000 2.131 122 L HA -0.113 4.232 4.340 0.007 0.000 0.210 122 L C 2.999 179.692 176.870 -0.295 0.000 1.092 122 L CA 0.959 55.587 54.840 -0.354 0.000 0.759 122 L CB -0.402 41.286 42.059 -0.617 0.000 0.903 122 L HN 0.104 nan 8.230 nan 0.000 0.435 123 R N 0.262 120.707 120.500 -0.091 0.000 2.115 123 R HA -0.153 4.191 4.340 0.007 0.000 0.230 123 R C 2.070 178.372 176.300 0.004 0.000 1.111 123 R CA 1.250 57.379 56.100 0.047 0.000 0.976 123 R CB 0.063 30.406 30.300 0.071 0.000 0.870 123 R HN 0.437 nan 8.270 nan 0.000 0.445 124 E N -0.141 120.039 120.200 -0.032 0.000 2.028 124 E HA -0.066 4.288 4.350 0.007 0.000 0.191 124 E C 0.120 176.695 176.600 -0.042 0.000 0.988 124 E CA 0.718 57.100 56.400 -0.030 0.000 0.799 124 E CB 0.131 29.810 29.700 -0.034 0.000 0.755 124 E HN 0.219 nan 8.360 nan 0.000 0.447 125 N N 1.654 120.309 118.700 -0.075 0.000 2.976 125 N HA 0.177 4.922 4.740 0.007 0.000 0.255 125 N C -2.614 172.817 175.510 -0.131 0.000 1.312 125 N CA -1.049 51.952 53.050 -0.082 0.000 0.897 125 N CB 1.331 39.772 38.487 -0.077 0.000 1.184 125 N HN 0.096 nan 8.380 nan 0.000 0.497 126 P HA 0.115 nan 4.420 nan 0.000 0.268 126 P C -2.450 174.786 177.300 -0.106 0.000 1.204 126 P CA -0.651 62.373 63.100 -0.127 0.000 0.768 126 P CB 0.165 31.907 31.700 0.071 0.000 0.842 127 P HA 0.029 nan 4.420 nan 0.000 0.275 127 P C 1.226 178.510 177.300 -0.028 0.000 1.228 127 P CA -0.243 62.806 63.100 -0.084 0.000 0.786 127 P CB 0.849 32.488 31.700 -0.102 0.000 0.927 128 V N 0.974 120.876 119.914 -0.019 0.000 2.324 128 V HA -0.199 3.925 4.120 0.007 0.000 0.250 128 V C 1.348 177.446 176.094 0.008 0.000 1.060 128 V CA 1.871 64.169 62.300 -0.004 0.000 1.042 128 V CB -1.058 30.764 31.823 -0.003 0.000 0.650 128 V HN 0.564 nan 8.190 nan 0.000 0.450 129 K N 1.272 121.679 120.400 0.012 0.000 2.267 129 K HA 0.328 4.653 4.320 0.007 0.000 0.282 129 K C -2.767 173.848 176.600 0.025 0.000 1.078 129 K CA -2.654 53.653 56.287 0.033 0.000 0.903 129 K CB 0.909 33.435 32.500 0.043 0.000 1.111 129 K HN 0.125 nan 8.250 nan 0.000 0.475 130 P HA -0.033 nan 4.420 nan 0.000 0.264 130 P C -1.073 176.154 177.300 -0.122 0.000 1.193 130 P CA 0.027 63.050 63.100 -0.127 0.000 0.763 130 P CB 0.489 31.962 31.700 -0.378 0.000 0.810 131 D N 2.927 123.286 120.400 -0.068 0.000 2.485 131 D HA 0.125 4.769 4.640 0.007 0.000 0.221 131 D C 0.329 176.540 176.300 -0.148 0.000 1.112 131 D CA -0.424 53.575 54.000 -0.001 0.000 0.911 131 D CB -0.314 40.517 40.800 0.052 0.000 1.019 131 D HN 0.119 nan 8.370 nan 0.000 0.516 132 F N 1.354 121.156 119.950 -0.246 0.000 2.333 132 F HA -0.142 4.389 4.527 0.007 0.000 0.300 132 F C 2.676 178.098 175.800 -0.629 0.000 1.083 132 F CA 0.944 58.592 58.000 -0.585 0.000 1.395 132 F CB -0.383 38.121 39.000 -0.827 0.000 1.056 132 F HN 0.381 nan 8.300 nan 0.000 0.529 133 S N -0.665 114.941 115.700 -0.156 0.000 2.453 133 S HA -0.139 4.335 4.470 0.007 0.000 0.231 133 S C 1.733 176.307 174.600 -0.044 0.000 1.005 133 S CA 0.830 58.989 58.200 -0.069 0.000 0.949 133 S CB -0.206 63.107 63.200 0.189 0.000 0.774 133 S HN 0.226 nan 8.310 nan 0.000 0.510 134 K N 0.313 120.701 120.400 -0.020 0.000 2.358 134 K HA 0.473 4.798 4.320 0.007 0.000 0.197 134 K C -0.153 176.472 176.600 0.041 0.000 1.025 134 K CA -0.157 56.162 56.287 0.053 0.000 1.104 134 K CB 0.104 32.673 32.500 0.116 0.000 0.855 134 K HN 0.391 nan 8.250 nan 0.000 0.531 135 L N 1.433 122.571 121.223 -0.141 0.000 2.371 135 L HA 0.276 4.620 4.340 0.007 0.000 0.272 135 L C 0.036 176.847 176.870 -0.097 0.000 1.124 135 L CA -0.305 54.376 54.840 -0.264 0.000 0.816 135 L CB 1.294 43.074 42.059 -0.466 0.000 1.129 135 L HN 0.144 nan 8.230 nan 0.000 0.448 136 Q N 4.132 123.876 119.800 -0.093 0.000 2.293 136 Q HA 0.353 4.697 4.340 0.007 0.000 0.261 136 Q C -0.869 175.120 176.000 -0.019 0.000 0.960 136 Q CA -0.807 54.972 55.803 -0.039 0.000 0.882 136 Q CB 1.734 30.450 28.738 -0.037 0.000 1.275 136 Q HN 0.495 nan 8.270 nan 0.000 0.445 137 R N 3.658 124.145 120.500 -0.022 0.000 2.294 137 R HA 0.290 4.635 4.340 0.007 0.000 0.319 137 R C -1.216 175.054 176.300 -0.051 0.000 0.984 137 R CA -0.220 55.868 56.100 -0.021 0.000 0.861 137 R CB 0.850 31.082 30.300 -0.113 0.000 1.104 137 R HN 0.732 nan 8.270 nan 0.000 0.451 138 N N 7.065 125.761 118.700 -0.007 0.000 2.569 138 N HA 0.148 4.893 4.740 0.007 0.000 0.254 138 N C -0.652 174.873 175.510 0.025 0.000 1.004 138 N CA -0.586 52.457 53.050 -0.011 0.000 0.904 138 N CB 0.803 39.290 38.487 -0.001 0.000 1.165 138 N HN 0.486 nan 8.380 nan 0.000 0.513 139 I N 4.435 125.002 120.570 -0.005 0.000 2.517 139 I HA 0.048 4.223 4.170 0.007 0.000 0.285 139 I C 0.864 177.001 176.117 0.034 0.000 1.106 139 I CA -0.131 61.186 61.300 0.028 0.000 1.402 139 I CB 0.579 38.536 38.000 -0.071 0.000 1.399 139 I HN 0.436 nan 8.210 nan 0.000 0.535 140 L N 6.812 128.113 121.223 0.129 0.000 2.376 140 L HA 0.133 4.477 4.340 0.007 0.000 0.250 140 L C 1.722 178.711 176.870 0.198 0.000 1.335 140 L CA -0.250 54.684 54.840 0.156 0.000 1.214 140 L CB -0.300 41.893 42.059 0.223 0.000 1.395 140 L HN 0.730 nan 8.230 nan 0.000 0.424 141 A N 0.487 123.360 122.820 0.088 0.000 2.225 141 A HA -0.101 4.223 4.320 0.007 0.000 0.215 141 A C 2.252 179.970 177.584 0.223 0.000 1.164 141 A CA 1.299 53.401 52.037 0.108 0.000 0.710 141 A CB -0.136 18.846 19.000 -0.031 0.000 0.780 141 A HN 0.621 nan 8.150 nan 0.000 0.473 142 S N -0.325 115.476 115.700 0.168 0.000 2.446 142 S HA -0.029 4.446 4.470 0.007 0.000 0.225 142 S C 0.987 175.668 174.600 0.135 0.000 1.016 142 S CA 0.800 59.079 58.200 0.133 0.000 0.943 142 S CB -0.148 63.108 63.200 0.093 0.000 0.786 142 S HN 0.710 nan 8.310 nan 0.000 0.508 143 N N 2.133 120.930 118.700 0.162 0.000 2.904 143 N HA 0.257 5.001 4.740 0.007 0.000 0.257 143 N C -3.014 172.513 175.510 0.027 0.000 1.363 143 N CA -1.847 51.264 53.050 0.102 0.000 0.856 143 N CB 0.770 39.329 38.487 0.120 0.000 1.166 143 N HN 0.071 nan 8.380 nan 0.000 0.499 144 P HA 0.240 nan 4.420 nan 0.000 0.281 144 P C -0.829 176.288 177.300 -0.305 0.000 1.252 144 P CA -0.242 62.635 63.100 -0.373 0.000 0.778 144 P CB 1.104 32.557 31.700 -0.413 0.000 0.895 145 R N 2.026 122.299 120.500 -0.379 0.000 2.205 145 R HA 0.380 4.724 4.340 0.007 0.000 0.342 145 R C -0.378 175.759 176.300 -0.272 0.000 1.058 145 R CA -0.634 55.301 56.100 -0.275 0.000 0.904 145 R CB 0.726 30.856 30.300 -0.284 0.000 1.089 145 R HN 0.298 nan 8.270 nan 0.000 0.471 146 V N 3.344 123.131 119.914 -0.211 0.000 2.370 146 V HA 0.269 4.394 4.120 0.007 0.000 0.279 146 V C 0.114 176.076 176.094 -0.220 0.000 1.029 146 V CA -0.440 61.737 62.300 -0.204 0.000 0.870 146 V CB 1.632 33.366 31.823 -0.148 0.000 0.984 146 V HN 0.711 nan 8.190 nan 0.000 0.451 147 T N 5.988 120.367 114.554 -0.293 0.000 2.809 147 T HA 0.560 4.915 4.350 0.007 0.000 0.284 147 T C -0.205 174.110 174.700 -0.641 0.000 0.992 147 T CA -0.655 61.184 62.100 -0.435 0.000 0.957 147 T CB 1.035 69.620 68.868 -0.471 0.000 0.942 147 T HN 0.577 nan 8.240 nan 0.000 0.439 148 R N 1.904 122.052 120.500 -0.588 0.000 2.460 148 R HA 0.675 5.019 4.340 0.007 0.000 0.303 148 R C -1.109 174.805 176.300 -0.644 0.000 0.968 148 R CA -0.630 55.162 56.100 -0.513 0.000 0.889 148 R CB 1.106 31.259 30.300 -0.244 0.000 1.123 148 R HN 0.416 nan 8.270 nan 0.000 0.455 149 F N 0.981 120.882 119.950 -0.082 0.000 2.508 149 F HA 0.317 4.853 4.527 0.015 0.000 0.325 149 F C 0.543 176.292 175.800 -0.085 0.000 1.090 149 F CA -0.885 57.065 58.000 -0.083 0.000 0.945 149 F CB 1.316 40.293 39.000 -0.038 0.000 1.156 149 F HN 0.278 nan 8.300 nan 0.000 0.463 150 H N 4.927 124.154 119.070 0.261 0.000 2.723 150 H HA 0.343 4.899 4.556 0.001 0.000 0.294 150 H C 0.003 175.382 175.328 0.085 0.000 1.079 150 H CA -0.057 56.094 56.048 0.172 0.000 1.411 150 H CB 0.831 30.671 29.762 0.131 0.000 1.439 150 H HN 0.424 nan 8.280 nan 0.000 0.474 151 I N 0.223 120.845 120.570 0.087 0.000 3.133 151 I HA 0.330 4.504 4.170 0.007 0.000 0.311 151 I C 0.056 176.058 176.117 -0.191 0.000 1.072 151 I CA -1.292 59.930 61.300 -0.130 0.000 1.015 151 I CB 1.506 39.301 38.000 -0.341 0.000 1.233 151 I HN 0.418 nan 8.210 nan 0.000 0.473 152 N N 1.603 120.192 118.700 -0.186 0.000 2.437 152 N HA 0.210 4.954 4.740 0.007 0.000 0.243 152 N C -0.701 174.747 175.510 -0.104 0.000 1.041 152 N CA -0.500 52.505 53.050 -0.074 0.000 0.940 152 N CB 0.567 39.034 38.487 -0.034 0.000 1.133 152 N HN 0.628 nan 8.380 nan 0.000 0.506 153 W N 3.140 124.478 121.300 0.064 0.000 3.256 153 W HA 0.189 4.850 4.660 0.002 0.000 0.269 153 W C 0.318 176.905 176.519 0.114 0.000 1.310 153 W CA -0.241 57.173 57.345 0.114 0.000 1.673 153 W CB 0.048 29.507 29.460 -0.002 0.000 1.115 153 W HN 0.464 nan 8.180 nan 0.000 0.686 154 E N 0.000 120.337 120.200 0.229 0.000 2.725 154 E HA 0.000 4.354 4.350 0.007 0.000 0.291 154 E CA 0.000 56.487 56.400 0.145 0.000 0.976 154 E CB 0.000 29.776 29.700 0.126 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440