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 2qq3_1_K DATA FIRST_RESID 2 DATA SEQUENCE SEFVSIAARQ EGAVGIIELA RPDVLNALSR QMVAEIVAAV EAFDRNEKVR DATA SEQUENCE VIVLTGRGRA FAAGADIQEM AKDDPIRLEW LNQFADWDRL SIVKTPMIAA DATA SEQUENCE VNGLALGGGF ELALSCDLIV ASSAAEFGFP EVNLGVMPGA GGTQRLTKLI DATA SEQUENCE GPKRALEWLW TGARMSAKEA EQLGIVNRVV SPELLMEETM RLAGRLAEQP DATA SEQUENCE PLALRLIKEA VQKAVDYPLY EGMQFERKNF YLLFASEDQK EGMAAFLEKR DATA SEQUENCE KPRFQGK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.525 174.600 -0.125 0.000 1.055 2 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 2 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 3 E N 0.988 121.061 120.200 -0.211 0.000 2.026 3 E HA -0.090 4.261 4.350 0.001 0.000 0.206 3 E C -0.240 176.038 176.600 -0.537 0.000 1.028 3 E CA 1.580 57.700 56.400 -0.467 0.000 0.845 3 E CB -0.077 29.210 29.700 -0.689 0.000 0.772 3 E HN 0.649 nan 8.360 nan 0.000 0.462 4 F N -1.025 118.900 119.950 -0.042 0.000 2.497 4 F HA 0.165 4.692 4.527 0.001 0.000 0.331 4 F C 1.067 176.847 175.800 -0.033 0.000 1.060 4 F CA -0.839 57.135 58.000 -0.043 0.000 0.989 4 F CB 1.389 40.358 39.000 -0.051 0.000 1.245 4 F HN -0.204 nan 8.300 nan 0.000 0.486 5 V N -3.272 116.752 119.914 0.184 0.000 3.572 5 V HA 0.203 4.324 4.120 0.001 0.000 0.260 5 V C 0.733 176.863 176.094 0.060 0.000 1.324 5 V CA 0.648 63.000 62.300 0.086 0.000 1.068 5 V CB 0.360 32.213 31.823 0.051 0.000 0.837 5 V HN 0.645 nan 8.190 nan 0.000 0.450 6 S N 1.042 116.773 115.700 0.053 0.000 2.540 6 S HA 0.562 5.032 4.470 0.001 0.000 0.222 6 S C 0.470 175.046 174.600 -0.040 0.000 1.008 6 S CA 0.269 58.467 58.200 -0.003 0.000 0.939 6 S CB 0.055 63.241 63.200 -0.024 0.000 0.865 6 S HN 0.759 nan 8.310 nan 0.000 0.499 7 I N -2.392 118.156 120.570 -0.037 0.000 3.279 7 I HA 0.947 5.117 4.170 0.001 0.000 0.315 7 I C -1.565 174.554 176.117 0.004 0.000 1.187 7 I CA -1.635 59.611 61.300 -0.091 0.000 0.953 7 I CB 2.004 39.846 38.000 -0.264 0.000 1.279 7 I HN -0.112 nan 8.210 nan 0.000 0.465 8 A N 2.074 124.894 122.820 0.000 0.000 2.381 8 A HA 0.918 5.239 4.320 0.001 0.000 0.299 8 A C -0.810 176.822 177.584 0.080 0.000 1.049 8 A CA -0.338 51.746 52.037 0.079 0.000 0.715 8 A CB 1.352 20.388 19.000 0.059 0.000 1.222 8 A HN 1.270 nan 8.150 nan 0.000 0.428 9 A N 2.768 125.678 122.820 0.150 0.000 2.350 9 A HA 0.969 5.290 4.320 0.001 0.000 0.324 9 A C -0.084 177.648 177.584 0.247 0.000 1.118 9 A CA -0.697 51.460 52.037 0.200 0.000 0.783 9 A CB 1.071 20.146 19.000 0.125 0.000 1.236 9 A HN 1.383 nan 8.150 nan 0.000 0.457 10 R N 1.032 121.728 120.500 0.328 0.000 2.710 10 R HA 0.630 4.971 4.340 0.001 0.000 0.270 10 R C -1.366 175.074 176.300 0.233 0.000 1.021 10 R CA -0.798 55.452 56.100 0.250 0.000 0.889 10 R CB 1.334 31.712 30.300 0.130 0.000 1.243 10 R HN 0.662 nan 8.270 nan 0.000 0.464 11 Q N 1.509 121.402 119.800 0.155 0.000 2.333 11 Q HA 0.217 4.558 4.340 0.001 0.000 0.268 11 Q C -1.296 174.705 176.000 0.003 0.000 1.007 11 Q CA -0.493 55.328 55.803 0.030 0.000 0.810 11 Q CB 1.951 30.748 28.738 0.098 0.000 1.264 11 Q HN 0.704 nan 8.270 nan 0.000 0.452 12 E N 3.819 123.993 120.200 -0.043 0.000 2.101 12 E HA 0.426 4.776 4.350 0.001 0.000 0.260 12 E C 0.200 176.779 176.600 -0.035 0.000 0.897 12 E CA 0.316 56.700 56.400 -0.025 0.000 0.744 12 E CB 0.461 30.147 29.700 -0.024 0.000 1.140 12 E HN 0.968 nan 8.360 nan 0.000 0.419 13 G N 3.696 112.485 108.800 -0.019 0.000 2.543 13 G HA2 -0.396 3.564 3.960 0.001 0.000 0.286 13 G HA3 -0.396 3.564 3.960 0.001 0.000 0.286 13 G C 0.621 175.503 174.900 -0.029 0.000 1.153 13 G CA 0.143 45.232 45.100 -0.018 0.000 0.968 13 G HN 0.846 nan 8.290 nan 0.000 0.544 14 A N -0.571 122.227 122.820 -0.037 0.000 2.460 14 A HA 0.658 4.978 4.320 0.001 0.000 0.258 14 A C 0.345 177.876 177.584 -0.089 0.000 1.300 14 A CA 1.110 53.119 52.037 -0.047 0.000 0.913 14 A CB 0.154 19.138 19.000 -0.027 0.000 1.031 14 A HN 1.483 nan 8.150 nan 0.000 0.512 15 V N 0.394 120.237 119.914 -0.118 0.000 2.409 15 V HA 0.597 4.717 4.120 0.001 0.000 0.291 15 V C 0.644 176.550 176.094 -0.314 0.000 1.020 15 V CA -0.475 61.719 62.300 -0.177 0.000 0.848 15 V CB 1.388 33.142 31.823 -0.114 0.000 0.990 15 V HN 0.405 nan 8.190 nan 0.000 0.430 16 G N 4.944 113.399 108.800 -0.576 0.000 2.372 16 G HA2 0.690 4.650 3.960 0.001 0.000 0.283 16 G HA3 0.690 4.650 3.960 0.001 0.000 0.283 16 G C -0.714 173.799 174.900 -0.644 0.000 1.177 16 G CA -0.365 43.999 45.100 -1.227 0.000 0.842 16 G HN 0.628 nan 8.290 nan 0.000 0.503 17 I N 2.082 122.473 120.570 -0.298 0.000 2.436 17 I HA 0.370 4.541 4.170 0.001 0.000 0.289 17 I C -0.498 175.720 176.117 0.168 0.000 1.010 17 I CA -0.591 60.697 61.300 -0.021 0.000 1.098 17 I CB 2.197 40.196 38.000 -0.002 0.000 1.266 17 I HN 0.204 nan 8.210 nan 0.000 0.434 18 I N 5.678 126.332 120.570 0.140 0.000 2.382 18 I HA 0.302 4.473 4.170 0.001 0.000 0.286 18 I C -0.225 175.908 176.117 0.026 0.000 1.002 18 I CA -0.381 60.981 61.300 0.104 0.000 1.135 18 I CB 1.743 39.788 38.000 0.075 0.000 1.288 18 I HN 0.610 nan 8.210 nan 0.000 0.448 19 E N 7.543 127.745 120.200 0.003 0.000 2.145 19 E HA 0.402 4.752 4.350 0.001 0.000 0.270 19 E C -0.959 175.598 176.600 -0.073 0.000 0.906 19 E CA -0.747 55.639 56.400 -0.023 0.000 0.761 19 E CB 1.240 30.943 29.700 0.005 0.000 1.116 19 E HN 0.539 nan 8.360 nan 0.000 0.408 20 L N 3.433 124.579 121.223 -0.127 0.000 2.513 20 L HA 0.139 4.479 4.340 0.001 0.000 0.272 20 L C 0.490 177.304 176.870 -0.094 0.000 1.187 20 L CA -0.034 54.715 54.840 -0.153 0.000 0.895 20 L CB 0.532 42.445 42.059 -0.243 0.000 1.147 20 L HN 0.624 nan 8.230 nan 0.000 0.483 21 A N 4.950 127.729 122.820 -0.069 0.000 3.213 21 A HA 0.392 4.713 4.320 0.001 0.000 0.308 21 A C 0.380 177.948 177.584 -0.027 0.000 1.177 21 A CA -0.449 51.567 52.037 -0.036 0.000 1.010 21 A CB -0.172 18.821 19.000 -0.012 0.000 1.092 21 A HN 0.628 nan 8.150 nan 0.000 0.583 22 R N 0.582 121.060 120.500 -0.036 0.000 2.718 22 R HA 0.198 4.539 4.340 0.001 0.000 0.307 22 R C -2.435 173.851 176.300 -0.022 0.000 1.244 22 R CA -1.444 54.642 56.100 -0.024 0.000 1.348 22 R CB 0.529 30.815 30.300 -0.023 0.000 1.304 22 R HN 0.350 nan 8.270 nan 0.000 0.663 23 P HA -0.164 nan 4.420 nan 0.000 0.221 23 P C 0.500 177.795 177.300 -0.009 0.000 1.145 23 P CA 1.112 64.203 63.100 -0.016 0.000 0.795 23 P CB 0.284 31.977 31.700 -0.012 0.000 0.775 24 D N 0.734 121.130 120.400 -0.006 0.000 2.263 24 D HA -0.094 4.547 4.640 0.001 0.000 0.208 24 D C 1.361 177.661 176.300 -0.000 0.000 0.971 24 D CA 1.197 55.196 54.000 -0.002 0.000 0.867 24 D CB -0.630 40.170 40.800 0.000 0.000 0.929 24 D HN 0.245 nan 8.370 nan 0.000 0.492 25 V N -2.626 117.287 119.914 -0.002 0.000 2.988 25 V HA 0.309 4.429 4.120 0.001 0.000 0.356 25 V C 0.900 176.993 176.094 -0.000 0.000 1.380 25 V CA -0.683 61.619 62.300 0.002 0.000 1.184 25 V CB -0.539 31.287 31.823 0.006 0.000 1.204 25 V HN 0.069 nan 8.190 nan 0.000 0.530 26 L N 0.786 122.005 121.223 -0.006 0.000 3.839 26 L HA -0.280 4.060 4.340 0.001 0.000 0.416 26 L C 0.750 177.608 176.870 -0.022 0.000 1.195 26 L CA 0.718 55.551 54.840 -0.011 0.000 0.946 26 L CB -2.048 40.009 42.059 -0.003 0.000 1.891 26 L HN 0.778 nan 8.230 nan 0.000 0.963 27 N N -2.543 116.138 118.700 -0.032 0.000 2.754 27 N HA -0.171 4.570 4.740 0.001 0.000 0.248 27 N C 0.609 176.098 175.510 -0.034 0.000 1.093 27 N CA 1.219 54.235 53.050 -0.057 0.000 0.699 27 N CB -0.779 37.638 38.487 -0.117 0.000 1.016 27 N HN 0.709 nan 8.380 nan 0.000 0.552 28 A N 0.415 123.234 122.820 -0.002 0.000 2.566 28 A HA 0.205 4.525 4.320 0.001 0.000 0.245 28 A C 0.944 178.548 177.584 0.034 0.000 1.056 28 A CA 0.159 52.213 52.037 0.029 0.000 0.757 28 A CB 0.154 19.175 19.000 0.035 0.000 0.979 28 A HN 0.362 nan 8.150 nan 0.000 0.508 29 L N 3.953 125.221 121.223 0.073 0.000 2.433 29 L HA 0.181 4.522 4.340 0.001 0.000 0.284 29 L C 1.024 177.957 176.870 0.105 0.000 1.120 29 L CA -0.236 54.660 54.840 0.093 0.000 0.879 29 L CB -0.010 42.166 42.059 0.196 0.000 1.232 29 L HN 0.886 nan 8.230 nan 0.000 0.454 30 S N 2.861 118.595 115.700 0.057 0.000 2.693 30 S HA 0.371 4.842 4.470 0.001 0.000 0.276 30 S C 1.048 175.678 174.600 0.051 0.000 1.192 30 S CA -0.832 57.400 58.200 0.053 0.000 0.994 30 S CB 1.623 64.840 63.200 0.027 0.000 1.012 30 S HN 0.582 nan 8.310 nan 0.000 0.550 31 R N -0.025 120.501 120.500 0.043 0.000 2.115 31 R HA -0.108 4.233 4.340 0.001 0.000 0.230 31 R C 2.440 178.737 176.300 -0.005 0.000 1.111 31 R CA 1.515 57.630 56.100 0.026 0.000 0.976 31 R CB -0.411 29.894 30.300 0.008 0.000 0.870 31 R HN 0.826 nan 8.270 nan 0.000 0.445 32 Q N 0.944 120.742 119.800 -0.002 0.000 2.046 32 Q HA -0.137 4.204 4.340 0.001 0.000 0.200 32 Q C 2.047 178.031 176.000 -0.028 0.000 0.975 32 Q CA 1.607 57.406 55.803 -0.008 0.000 0.836 32 Q CB -0.097 28.643 28.738 0.004 0.000 0.896 32 Q HN 0.251 nan 8.270 nan 0.000 0.428 33 M N -0.726 118.854 119.600 -0.035 0.000 2.117 33 M HA -0.162 4.319 4.480 0.001 0.000 0.262 33 M C 1.762 177.984 176.300 -0.130 0.000 1.065 33 M CA 1.473 56.730 55.300 -0.073 0.000 1.114 33 M CB -0.021 32.542 32.600 -0.062 0.000 1.361 33 M HN 0.228 nan 8.290 nan 0.000 0.408 34 V N 0.940 120.777 119.914 -0.128 0.000 2.332 34 V HA -0.284 3.837 4.120 0.001 0.000 0.248 34 V C 2.674 178.629 176.094 -0.232 0.000 1.055 34 V CA 1.975 64.126 62.300 -0.249 0.000 1.038 34 V CB -1.490 30.175 31.823 -0.263 0.000 0.651 34 V HN 0.664 nan 8.190 nan 0.000 0.450 35 A N -0.494 122.244 122.820 -0.137 0.000 1.933 35 A HA -0.235 4.085 4.320 0.001 0.000 0.218 35 A C 2.187 179.714 177.584 -0.094 0.000 1.175 35 A CA 1.858 53.837 52.037 -0.096 0.000 0.628 35 A CB -0.396 18.580 19.000 -0.040 0.000 0.814 35 A HN 0.652 nan 8.150 nan 0.000 0.444 36 E N -0.356 119.775 120.200 -0.116 0.000 2.072 36 E HA -0.100 4.251 4.350 0.001 0.000 0.190 36 E C 1.901 178.259 176.600 -0.403 0.000 0.982 36 E CA 1.026 57.308 56.400 -0.196 0.000 0.803 36 E CB -0.283 29.292 29.700 -0.209 0.000 0.755 36 E HN 0.690 nan 8.360 nan 0.000 0.453 37 I N 1.009 121.377 120.570 -0.338 0.000 2.208 37 I HA -0.276 3.894 4.170 0.001 0.000 0.245 37 I C 2.410 178.378 176.117 -0.248 0.000 1.097 37 I CA 0.905 62.014 61.300 -0.319 0.000 1.363 37 I CB -0.276 37.555 38.000 -0.282 0.000 1.051 37 I HN -0.018 nan 8.210 nan 0.000 0.413 38 V N 1.009 120.793 119.914 -0.215 0.000 2.343 38 V HA -0.314 3.807 4.120 0.001 0.000 0.247 38 V C 2.713 178.749 176.094 -0.097 0.000 1.051 38 V CA 2.044 64.255 62.300 -0.147 0.000 1.036 38 V CB -1.048 30.694 31.823 -0.135 0.000 0.654 38 V HN 0.511 nan 8.190 nan 0.000 0.451 39 A N -0.025 122.746 122.820 -0.082 0.000 1.877 39 A HA -0.121 4.199 4.320 0.001 0.000 0.216 39 A C 2.435 179.996 177.584 -0.039 0.000 1.186 39 A CA 2.174 54.208 52.037 -0.006 0.000 0.620 39 A CB -0.836 18.241 19.000 0.128 0.000 0.822 39 A HN 0.570 nan 8.150 nan 0.000 0.443 40 A N -0.608 122.110 122.820 -0.170 0.000 1.877 40 A HA 0.001 4.321 4.320 0.001 0.000 0.216 40 A C 2.252 179.704 177.584 -0.220 0.000 1.186 40 A CA 1.832 53.700 52.037 -0.281 0.000 0.620 40 A CB -0.993 17.713 19.000 -0.490 0.000 0.822 40 A HN 0.392 nan 8.150 nan 0.000 0.443 41 V N 0.330 120.195 119.914 -0.081 0.000 2.295 41 V HA -0.282 3.839 4.120 0.001 0.000 0.246 41 V C 2.414 178.543 176.094 0.058 0.000 1.049 41 V CA 2.317 64.648 62.300 0.052 0.000 1.024 41 V CB -0.943 30.893 31.823 0.021 0.000 0.648 41 V HN 0.645 nan 8.190 nan 0.000 0.447 42 E N 0.309 120.513 120.200 0.007 0.000 2.110 42 E HA -0.206 4.145 4.350 0.001 0.000 0.193 42 E C 2.291 178.906 176.600 0.025 0.000 0.988 42 E CA 1.300 57.712 56.400 0.020 0.000 0.804 42 E CB -0.314 29.389 29.700 0.005 0.000 0.745 42 E HN 0.620 nan 8.360 nan 0.000 0.458 43 A N 0.939 123.746 122.820 -0.022 0.000 1.898 43 A HA -0.141 4.179 4.320 0.001 0.000 0.216 43 A C 1.838 179.447 177.584 0.041 0.000 1.181 43 A CA 0.965 52.978 52.037 -0.040 0.000 0.620 43 A CB -0.552 18.367 19.000 -0.134 0.000 0.819 43 A HN 0.133 nan 8.150 nan 0.000 0.442 44 F N 0.365 120.332 119.950 0.027 0.000 2.234 44 F HA -0.093 4.434 4.527 0.001 0.000 0.299 44 F C 2.014 177.823 175.800 0.015 0.000 1.087 44 F CA 1.158 59.171 58.000 0.021 0.000 1.340 44 F CB -0.817 38.192 39.000 0.014 0.000 1.031 44 F HN 0.423 nan 8.300 nan 0.000 0.500 45 D N -0.243 120.280 120.400 0.205 0.000 2.117 45 D HA -0.141 4.500 4.640 0.001 0.000 0.198 45 D C 2.287 178.640 176.300 0.088 0.000 0.982 45 D CA 1.241 55.311 54.000 0.116 0.000 0.828 45 D CB 0.043 40.892 40.800 0.082 0.000 0.967 45 D HN 0.083 nan 8.370 nan 0.000 0.464 46 R N 0.004 120.552 120.500 0.080 0.000 2.115 46 R HA -0.037 4.303 4.340 0.001 0.000 0.230 46 R C 0.651 176.991 176.300 0.066 0.000 1.111 46 R CA 0.385 56.520 56.100 0.059 0.000 0.976 46 R CB -0.606 29.719 30.300 0.043 0.000 0.870 46 R HN 0.164 nan 8.270 nan 0.000 0.445 47 N N 2.328 121.086 118.700 0.098 0.000 2.423 47 N HA -0.099 4.642 4.740 0.001 0.000 0.275 47 N C 0.577 176.132 175.510 0.075 0.000 1.283 47 N CA 0.449 53.559 53.050 0.101 0.000 0.932 47 N CB 0.798 39.387 38.487 0.171 0.000 1.185 47 N HN 0.098 nan 8.380 nan 0.000 0.483 48 E N 2.774 123.005 120.200 0.052 0.000 2.265 48 E HA -0.143 4.207 4.350 0.001 0.000 0.196 48 E C 0.718 177.337 176.600 0.031 0.000 0.996 48 E CA 0.864 57.286 56.400 0.036 0.000 0.832 48 E CB 0.309 30.026 29.700 0.028 0.000 0.756 48 E HN 0.541 nan 8.360 nan 0.000 0.491 49 K N 0.228 120.651 120.400 0.039 0.000 2.365 49 K HA 0.072 4.393 4.320 0.001 0.000 0.197 49 K C 0.444 177.052 176.600 0.014 0.000 1.042 49 K CA 0.104 56.408 56.287 0.028 0.000 0.987 49 K CB 0.439 32.960 32.500 0.035 0.000 0.779 49 K HN -0.063 nan 8.250 nan 0.000 0.484 50 V N 2.614 122.542 119.914 0.022 0.000 2.348 50 V HA 0.213 4.334 4.120 0.001 0.000 0.270 50 V C 1.150 177.228 176.094 -0.026 0.000 1.037 50 V CA -0.200 62.084 62.300 -0.028 0.000 0.872 50 V CB 1.134 32.940 31.823 -0.029 0.000 1.002 50 V HN 0.122 nan 8.190 nan 0.000 0.464 51 R N 2.999 123.474 120.500 -0.043 0.000 2.290 51 R HA 0.324 4.665 4.340 0.001 0.000 0.197 51 R C -0.358 175.917 176.300 -0.043 0.000 0.913 51 R CA 0.334 56.414 56.100 -0.033 0.000 1.040 51 R CB 0.840 31.124 30.300 -0.027 0.000 0.992 51 R HN 0.533 nan 8.270 nan 0.000 0.500 52 V N 1.294 121.164 119.914 -0.072 0.000 2.932 52 V HA 0.391 4.511 4.120 0.001 0.000 0.307 52 V C -0.815 175.206 176.094 -0.121 0.000 1.147 52 V CA -0.823 61.434 62.300 -0.071 0.000 0.951 52 V CB 2.849 34.637 31.823 -0.059 0.000 1.031 52 V HN 0.005 nan 8.190 nan 0.000 0.426 53 I N 3.301 123.822 120.570 -0.082 0.000 2.436 53 I HA 0.601 4.772 4.170 0.001 0.000 0.289 53 I C -0.785 175.310 176.117 -0.038 0.000 1.010 53 I CA -0.903 60.338 61.300 -0.098 0.000 1.098 53 I CB 2.125 40.123 38.000 -0.004 0.000 1.266 53 I HN 0.273 nan 8.210 nan 0.000 0.434 54 V N 7.113 127.000 119.914 -0.046 0.000 2.513 54 V HA 0.504 4.624 4.120 0.001 0.000 0.299 54 V C -0.162 175.968 176.094 0.060 0.000 1.035 54 V CA -0.579 61.727 62.300 0.011 0.000 0.889 54 V CB 2.047 33.867 31.823 -0.004 0.000 0.988 54 V HN 0.461 nan 8.190 nan 0.000 0.440 55 L N 3.869 125.162 121.223 0.117 0.000 2.362 55 L HA 0.792 5.132 4.340 0.001 0.000 0.275 55 L C -0.171 176.873 176.870 0.289 0.000 0.998 55 L CA -0.078 54.863 54.840 0.168 0.000 0.820 55 L CB 2.111 44.297 42.059 0.210 0.000 1.270 55 L HN 0.714 nan 8.230 nan 0.000 0.415 56 T N 1.133 115.809 114.554 0.202 0.000 2.792 56 T HA 0.696 5.047 4.350 0.001 0.000 0.303 56 T C -0.871 173.853 174.700 0.040 0.000 1.310 56 T CA -0.388 61.871 62.100 0.266 0.000 1.007 56 T CB 2.073 71.041 68.868 0.167 0.000 1.335 56 T HN 0.721 nan 8.240 nan 0.000 0.504 57 G N 1.419 110.265 108.800 0.077 0.000 2.415 57 G HA2 0.596 4.557 3.960 0.001 0.000 0.327 57 G HA3 0.596 4.557 3.960 0.001 0.000 0.327 57 G C -0.776 174.120 174.900 -0.007 0.000 1.182 57 G CA -0.619 44.439 45.100 -0.070 0.000 0.924 57 G HN 0.790 nan 8.290 nan 0.000 0.470 58 R N 1.501 121.982 120.500 -0.031 0.000 2.539 58 R HA 0.563 4.904 4.340 0.001 0.000 0.275 58 R C 0.959 177.253 176.300 -0.010 0.000 1.077 58 R CA 1.119 57.212 56.100 -0.011 0.000 1.097 58 R CB 0.450 30.742 30.300 -0.014 0.000 1.018 58 R HN 1.317 nan 8.270 nan 0.000 0.483 59 G N 2.949 111.748 108.800 -0.002 0.000 2.508 59 G HA2 -0.325 3.636 3.960 0.001 0.000 0.220 59 G HA3 -0.325 3.636 3.960 0.001 0.000 0.220 59 G C 0.059 174.959 174.900 0.000 0.000 1.287 59 G CA 0.137 45.235 45.100 -0.003 0.000 0.916 59 G HN 0.773 nan 8.290 nan 0.000 0.574 60 R N 0.152 120.650 120.500 -0.004 0.000 2.312 60 R HA 0.669 5.010 4.340 0.001 0.000 0.205 60 R C 0.851 177.147 176.300 -0.007 0.000 0.904 60 R CA 1.190 57.286 56.100 -0.006 0.000 1.052 60 R CB 0.302 30.596 30.300 -0.011 0.000 1.014 60 R HN 1.620 nan 8.270 nan 0.000 0.503 61 A N 0.353 123.173 122.820 0.000 0.000 2.374 61 A HA 0.453 4.774 4.320 0.001 0.000 0.317 61 A C -0.467 177.147 177.584 0.049 0.000 1.094 61 A CA -0.889 51.155 52.037 0.012 0.000 0.765 61 A CB 0.856 19.854 19.000 -0.004 0.000 1.268 61 A HN 0.215 nan 8.150 nan 0.000 0.438 62 F N 2.290 122.198 119.950 -0.071 0.000 2.074 62 F HA 0.446 4.973 4.527 0.001 0.000 0.290 62 F C 0.921 176.715 175.800 -0.011 0.000 1.118 62 F CA 1.518 59.492 58.000 -0.043 0.000 1.199 62 F CB 0.122 39.085 39.000 -0.061 0.000 1.012 62 F HN 0.750 nan 8.300 nan 0.000 0.472 63 A N -0.258 122.590 122.820 0.046 0.000 2.485 63 A HA 0.674 4.995 4.320 0.001 0.000 0.285 63 A C -1.011 176.620 177.584 0.079 0.000 1.045 63 A CA -0.177 51.849 52.037 -0.019 0.000 0.792 63 A CB 0.095 19.042 19.000 -0.088 0.000 1.307 63 A HN 0.637 nan 8.150 nan 0.000 0.406 64 A N 2.375 125.219 122.820 0.040 0.000 2.807 64 A HA 0.644 4.965 4.320 0.001 0.000 0.307 64 A C 1.243 178.867 177.584 0.066 0.000 1.532 64 A CA 0.851 52.913 52.037 0.041 0.000 1.215 64 A CB -1.085 17.925 19.000 0.017 0.000 1.127 64 A HN 2.874 nan 8.150 nan 0.000 0.543 65 G N 0.732 109.593 108.800 0.102 0.000 2.698 65 G HA2 0.330 4.290 3.960 0.001 0.000 0.233 65 G HA3 0.330 4.290 3.960 0.001 0.000 0.233 65 G C 0.243 175.225 174.900 0.136 0.000 1.352 65 G CA -0.268 44.908 45.100 0.128 0.000 0.879 65 G HN 2.110 nan 8.290 nan 0.000 0.567 66 A N -1.050 121.854 122.820 0.139 0.000 2.312 66 A HA 0.713 5.033 4.320 0.001 0.000 0.310 66 A C 0.056 177.700 177.584 0.100 0.000 1.139 66 A CA 0.515 52.636 52.037 0.141 0.000 0.886 66 A CB 1.203 20.307 19.000 0.174 0.000 1.350 66 A HN 1.031 nan 8.150 nan 0.000 0.479 67 D N 0.764 121.217 120.400 0.089 0.000 2.344 67 D HA 0.146 4.787 4.640 0.001 0.000 0.253 67 D C 0.697 177.036 176.300 0.064 0.000 1.255 67 D CA -0.293 53.745 54.000 0.064 0.000 0.894 67 D CB 0.372 41.203 40.800 0.052 0.000 1.067 67 D HN 0.264 nan 8.370 nan 0.000 0.492 68 I N 3.392 123.998 120.570 0.059 0.000 2.406 68 I HA -0.200 3.970 4.170 0.001 0.000 0.249 68 I C 2.238 178.383 176.117 0.046 0.000 1.122 68 I CA 0.732 62.066 61.300 0.057 0.000 1.431 68 I CB -1.052 36.981 38.000 0.055 0.000 1.087 68 I HN 0.457 nan 8.210 nan 0.000 0.424 69 Q N 2.148 121.971 119.800 0.039 0.000 2.077 69 Q HA -0.255 4.086 4.340 0.001 0.000 0.206 69 Q C 2.020 178.038 176.000 0.031 0.000 0.989 69 Q CA 2.342 58.164 55.803 0.032 0.000 0.853 69 Q CB -0.416 28.339 28.738 0.027 0.000 0.907 69 Q HN 0.699 nan 8.270 nan 0.000 0.418 70 E N -0.569 119.651 120.200 0.032 0.000 2.409 70 E HA -0.168 4.183 4.350 0.001 0.000 0.198 70 E C 1.461 178.080 176.600 0.031 0.000 1.024 70 E CA 1.293 57.710 56.400 0.029 0.000 0.861 70 E CB -0.320 29.396 29.700 0.028 0.000 0.788 70 E HN 0.697 nan 8.360 nan 0.000 0.521 71 M N -2.565 117.058 119.600 0.038 0.000 2.289 71 M HA 0.535 5.016 4.480 0.001 0.000 0.335 71 M C 1.817 178.141 176.300 0.041 0.000 0.961 71 M CA 0.244 55.568 55.300 0.040 0.000 1.018 71 M CB 0.930 33.559 32.600 0.048 0.000 1.678 71 M HN 0.021 nan 8.290 nan 0.000 0.589 72 A N 1.989 124.832 122.820 0.039 0.000 1.986 72 A HA -0.078 4.243 4.320 0.001 0.000 0.220 72 A C 1.906 179.509 177.584 0.033 0.000 1.171 72 A CA 1.409 53.468 52.037 0.036 0.000 0.640 72 A CB -0.284 18.736 19.000 0.032 0.000 0.811 72 A HN 0.496 nan 8.150 nan 0.000 0.451 73 K N 0.533 120.951 120.400 0.031 0.000 2.440 73 K HA 0.145 4.465 4.320 0.001 0.000 0.206 73 K C -0.860 175.759 176.600 0.032 0.000 1.025 73 K CA -0.240 56.064 56.287 0.029 0.000 1.135 73 K CB 0.128 32.643 32.500 0.025 0.000 0.856 73 K HN 0.395 nan 8.250 nan 0.000 0.502 74 D N 2.632 123.053 120.400 0.036 0.000 2.361 74 D HA 0.039 4.680 4.640 0.001 0.000 0.239 74 D C 0.144 176.468 176.300 0.040 0.000 1.200 74 D CA 0.412 54.436 54.000 0.040 0.000 0.915 74 D CB 0.769 41.594 40.800 0.042 0.000 1.170 74 D HN 0.247 nan 8.370 nan 0.000 0.444 75 D N -2.251 118.176 120.400 0.045 0.000 2.523 75 D HA 0.366 5.007 4.640 0.001 0.000 0.236 75 D C -2.352 173.974 176.300 0.044 0.000 1.094 75 D CA -1.430 52.595 54.000 0.042 0.000 0.942 75 D CB 1.343 42.169 40.800 0.043 0.000 1.447 75 D HN -0.090 nan 8.370 nan 0.000 0.479 76 P HA -0.146 nan 4.420 nan 0.000 0.216 76 P C 1.304 178.612 177.300 0.014 0.000 1.153 76 P CA 0.864 63.976 63.100 0.020 0.000 0.858 76 P CB 0.077 31.780 31.700 0.006 0.000 0.789 77 I N -0.666 119.924 120.570 0.033 0.000 2.179 77 I HA -0.211 3.960 4.170 0.001 0.000 0.242 77 I C 2.536 178.738 176.117 0.142 0.000 1.088 77 I CA 1.561 62.896 61.300 0.058 0.000 1.357 77 I CB -1.456 36.618 38.000 0.123 0.000 1.051 77 I HN 0.016 nan 8.210 nan 0.000 0.409 78 R N 1.129 121.716 120.500 0.145 0.000 2.083 78 R HA -0.177 4.164 4.340 0.001 0.000 0.237 78 R C 2.419 178.800 176.300 0.135 0.000 1.137 78 R CA 1.463 57.661 56.100 0.163 0.000 0.951 78 R CB -0.275 30.085 30.300 0.100 0.000 0.851 78 R HN 0.318 nan 8.270 nan 0.000 0.434 79 L N 0.478 121.747 121.223 0.077 0.000 2.083 79 L HA -0.172 4.169 4.340 0.001 0.000 0.209 79 L C 2.602 179.495 176.870 0.039 0.000 1.083 79 L CA 1.508 56.378 54.840 0.051 0.000 0.752 79 L CB -0.492 41.598 42.059 0.053 0.000 0.899 79 L HN 0.275 nan 8.230 nan 0.000 0.433 80 E N -0.016 120.177 120.200 -0.011 0.000 2.051 80 E HA -0.241 4.110 4.350 0.001 0.000 0.192 80 E C 2.016 178.556 176.600 -0.099 0.000 0.991 80 E CA 1.743 58.074 56.400 -0.115 0.000 0.799 80 E CB -0.369 29.166 29.700 -0.276 0.000 0.748 80 E HN 0.400 nan 8.360 nan 0.000 0.449 81 W N 0.272 121.582 121.300 0.016 0.000 2.418 81 W HA 0.037 4.697 4.660 0.001 0.000 0.292 81 W C 2.259 178.781 176.519 0.005 0.000 1.213 81 W CA 0.253 57.605 57.345 0.011 0.000 1.283 81 W CB -0.180 29.285 29.460 0.008 0.000 1.119 81 W HN 0.127 nan 8.180 nan 0.000 0.542 82 L N 0.995 122.352 121.223 0.222 0.000 2.017 82 L HA -0.240 4.100 4.340 0.001 0.000 0.208 82 L C 1.072 177.983 176.870 0.068 0.000 1.073 82 L CA 1.538 56.444 54.840 0.111 0.000 0.745 82 L CB -0.555 41.533 42.059 0.049 0.000 0.894 82 L HN 0.116 nan 8.230 nan 0.000 0.432 83 N N 0.467 119.196 118.700 0.048 0.000 2.725 83 N HA -0.265 4.476 4.740 0.001 0.000 0.251 83 N C 1.149 176.656 175.510 -0.005 0.000 1.031 83 N CA 1.063 54.140 53.050 0.045 0.000 0.720 83 N CB -0.727 37.807 38.487 0.078 0.000 0.930 83 N HN 0.689 nan 8.380 nan 0.000 0.543 84 Q N -1.456 118.254 119.800 -0.150 0.000 2.226 84 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 84 Q C 1.028 176.931 176.000 -0.162 0.000 0.975 84 Q CA 1.460 57.124 55.803 -0.230 0.000 0.866 84 Q CB -0.409 28.081 28.738 -0.414 0.000 0.915 84 Q HN 0.481 nan 8.270 nan 0.000 0.440 85 F N 1.053 121.115 119.950 0.186 0.000 2.802 85 F HA 0.235 4.762 4.527 0.001 0.000 0.300 85 F C 2.272 178.215 175.800 0.237 0.000 1.168 85 F CA 0.304 58.454 58.000 0.250 0.000 1.433 85 F CB -0.379 38.659 39.000 0.064 0.000 1.115 85 F HN 0.202 nan 8.300 nan 0.000 0.582 86 A N -0.043 122.926 122.820 0.249 0.000 1.972 86 A HA -0.176 4.145 4.320 0.001 0.000 0.219 86 A C 2.058 179.741 177.584 0.165 0.000 1.169 86 A CA 1.864 54.008 52.037 0.178 0.000 0.635 86 A CB -0.565 18.502 19.000 0.111 0.000 0.810 86 A HN 0.196 nan 8.150 nan 0.000 0.446 87 D N -1.260 119.229 120.400 0.149 0.000 2.144 87 D HA -0.141 4.500 4.640 0.001 0.000 0.200 87 D C 1.576 177.904 176.300 0.046 0.000 0.978 87 D CA 0.918 54.945 54.000 0.046 0.000 0.833 87 D CB -0.318 40.450 40.800 -0.053 0.000 0.961 87 D HN 0.721 nan 8.370 nan 0.000 0.470 88 W N 1.517 122.881 121.300 0.107 0.000 2.388 88 W HA -0.060 4.600 4.660 0.001 0.000 0.294 88 W C 1.984 178.555 176.519 0.087 0.000 1.212 88 W CA 0.472 57.889 57.345 0.119 0.000 1.271 88 W CB -0.207 29.369 29.460 0.194 0.000 1.126 88 W HN -0.089 nan 8.180 nan 0.000 0.535 89 D N -0.247 120.331 120.400 0.297 0.000 2.178 89 D HA -0.126 4.515 4.640 0.001 0.000 0.201 89 D C 2.006 178.377 176.300 0.118 0.000 0.980 89 D CA 1.143 55.250 54.000 0.179 0.000 0.842 89 D CB -0.382 40.504 40.800 0.143 0.000 0.948 89 D HN 0.243 nan 8.370 nan 0.000 0.472 90 R N 0.135 120.692 120.500 0.095 0.000 2.075 90 R HA 0.006 4.347 4.340 0.001 0.000 0.232 90 R C 2.535 178.859 176.300 0.039 0.000 1.126 90 R CA 0.528 56.659 56.100 0.051 0.000 0.963 90 R CB -0.267 30.048 30.300 0.025 0.000 0.858 90 R HN 0.206 nan 8.270 nan 0.000 0.435 91 L N 0.248 121.490 121.223 0.033 0.000 2.046 91 L HA -0.172 4.169 4.340 0.001 0.000 0.208 91 L C 2.286 179.194 176.870 0.063 0.000 1.077 91 L CA 1.206 56.060 54.840 0.024 0.000 0.747 91 L CB -0.397 41.658 42.059 -0.006 0.000 0.896 91 L HN 0.182 nan 8.230 nan 0.000 0.432 92 S N 0.540 116.298 115.700 0.097 0.000 2.402 92 S HA -0.167 4.303 4.470 0.001 0.000 0.233 92 S C 1.680 176.314 174.600 0.056 0.000 1.030 92 S CA 1.619 59.871 58.200 0.086 0.000 1.003 92 S CB -0.348 62.910 63.200 0.096 0.000 0.813 92 S HN 0.578 nan 8.310 nan 0.000 0.477 93 I N -1.082 119.519 120.570 0.051 0.000 3.875 93 I HA 0.279 4.450 4.170 0.001 0.000 0.329 93 I C -0.114 176.025 176.117 0.037 0.000 1.295 93 I CA -0.326 60.998 61.300 0.040 0.000 1.129 93 I CB -0.123 37.901 38.000 0.040 0.000 1.008 93 I HN -0.131 nan 8.210 nan 0.000 0.413 94 V N 2.748 122.685 119.914 0.038 0.000 2.529 94 V HA 0.024 4.144 4.120 0.001 0.000 0.292 94 V C 1.283 177.398 176.094 0.035 0.000 1.028 94 V CA 0.378 62.700 62.300 0.038 0.000 1.074 94 V CB 0.911 32.758 31.823 0.041 0.000 0.958 94 V HN 0.419 nan 8.190 nan 0.000 0.481 95 K N 1.924 122.344 120.400 0.034 0.000 2.361 95 K HA 0.072 4.392 4.320 0.001 0.000 0.196 95 K C 0.683 177.296 176.600 0.022 0.000 1.039 95 K CA 0.190 56.494 56.287 0.028 0.000 1.001 95 K CB 0.141 32.659 32.500 0.029 0.000 0.795 95 K HN 0.671 nan 8.250 nan 0.000 0.495 96 T N 3.453 118.023 114.554 0.027 0.000 2.919 96 T HA 0.129 4.480 4.350 0.001 0.000 0.302 96 T C -2.517 172.192 174.700 0.015 0.000 1.031 96 T CA -1.293 60.819 62.100 0.020 0.000 1.127 96 T CB 1.046 69.934 68.868 0.033 0.000 0.952 96 T HN -0.116 nan 8.240 nan 0.000 0.540 97 P HA 0.142 nan 4.420 nan 0.000 0.265 97 P C -0.591 176.711 177.300 0.004 0.000 1.193 97 P CA 0.368 63.468 63.100 -0.001 0.000 0.765 97 P CB 0.340 32.032 31.700 -0.014 0.000 0.823 98 M N 3.542 123.150 119.600 0.013 0.000 2.326 98 M HA 0.471 4.951 4.480 0.001 0.000 0.306 98 M C -0.534 175.781 176.300 0.026 0.000 1.054 98 M CA -0.430 54.885 55.300 0.025 0.000 0.922 98 M CB 1.956 34.582 32.600 0.044 0.000 1.632 98 M HN 0.148 nan 8.290 nan 0.000 0.436 99 I N 1.828 122.415 120.570 0.027 0.000 2.509 99 I HA 0.668 4.839 4.170 0.001 0.000 0.293 99 I C -0.293 175.854 176.117 0.051 0.000 1.020 99 I CA -0.885 60.430 61.300 0.026 0.000 1.088 99 I CB 2.199 40.205 38.000 0.009 0.000 1.267 99 I HN 0.733 nan 8.210 nan 0.000 0.430 100 A N 4.644 127.488 122.820 0.039 0.000 2.271 100 A HA 0.805 5.125 4.320 0.001 0.000 0.317 100 A C -0.116 177.454 177.584 -0.023 0.000 1.245 100 A CA -0.517 51.543 52.037 0.038 0.000 0.857 100 A CB 0.897 19.880 19.000 -0.028 0.000 1.175 100 A HN 0.797 nan 8.150 nan 0.000 0.512 101 A N 3.212 126.053 122.820 0.035 0.000 2.582 101 A HA 0.540 4.861 4.320 0.001 0.000 0.336 101 A C -0.229 177.339 177.584 -0.026 0.000 1.445 101 A CA -0.341 51.707 52.037 0.017 0.000 0.997 101 A CB -0.210 18.829 19.000 0.066 0.000 1.148 101 A HN 0.878 nan 8.150 nan 0.000 0.514 102 V N 4.676 124.475 119.914 -0.192 0.000 2.387 102 V HA 0.043 4.163 4.120 0.001 0.000 0.260 102 V C 1.049 177.074 176.094 -0.116 0.000 1.054 102 V CA -0.130 61.973 62.300 -0.327 0.000 0.967 102 V CB 0.063 31.638 31.823 -0.413 0.000 1.036 102 V HN 0.971 nan 8.190 nan 0.000 0.481 103 N N 3.841 122.549 118.700 0.014 0.000 2.336 103 N HA 0.169 4.909 4.740 0.001 0.000 0.189 103 N C 0.612 176.100 175.510 -0.037 0.000 1.113 103 N CA 0.802 53.856 53.050 0.007 0.000 0.858 103 N CB 1.608 40.130 38.487 0.058 0.000 0.970 103 N HN 0.662 nan 8.380 nan 0.000 0.471 104 G N 0.442 109.189 108.800 -0.087 0.000 2.825 104 G HA2 0.220 4.180 3.960 0.001 0.000 0.100 104 G HA3 0.220 4.180 3.960 0.001 0.000 0.100 104 G C -1.515 173.251 174.900 -0.223 0.000 1.195 104 G CA -0.710 44.313 45.100 -0.127 0.000 1.317 104 G HN 0.075 nan 8.290 nan 0.000 0.632 105 L N 1.924 123.060 121.223 -0.144 0.000 2.360 105 L HA 0.571 4.911 4.340 0.001 0.000 0.276 105 L C 0.261 177.055 176.870 -0.127 0.000 1.121 105 L CA -0.221 54.511 54.840 -0.180 0.000 0.845 105 L CB 1.352 43.354 42.059 -0.096 0.000 1.143 105 L HN 0.612 nan 8.230 nan 0.000 0.452 106 A N 6.738 129.389 122.820 -0.282 0.000 2.763 106 A HA 0.671 4.991 4.320 0.001 0.000 0.325 106 A C -0.683 176.818 177.584 -0.139 0.000 1.209 106 A CA -0.419 51.557 52.037 -0.102 0.000 0.764 106 A CB 0.315 19.148 19.000 -0.279 0.000 1.120 106 A HN 0.622 nan 8.150 nan 0.000 0.463 107 L N 1.461 122.682 121.223 -0.003 0.000 2.333 107 L HA 0.782 5.123 4.340 0.001 0.000 0.269 107 L C 1.356 178.308 176.870 0.137 0.000 1.010 107 L CA -0.221 54.622 54.840 0.004 0.000 0.818 107 L CB 1.630 43.692 42.059 0.006 0.000 1.306 107 L HN 0.938 nan 8.230 nan 0.000 0.430 108 G N 1.569 110.475 108.800 0.176 0.000 2.672 108 G HA2 -0.360 3.600 3.960 0.001 0.000 0.324 108 G HA3 -0.360 3.600 3.960 0.001 0.000 0.324 108 G C 0.962 176.080 174.900 0.363 0.000 1.286 108 G CA 0.558 45.868 45.100 0.350 0.000 1.004 108 G HN 1.046 nan 8.290 nan 0.000 0.548 109 G N 0.301 109.274 108.800 0.289 0.000 2.507 109 G HA2 0.080 4.041 3.960 0.001 0.000 0.221 109 G HA3 0.080 4.041 3.960 0.001 0.000 0.221 109 G C 1.886 177.050 174.900 0.441 0.000 1.119 109 G CA 2.165 47.452 45.100 0.312 0.000 0.751 109 G HN 1.781 nan 8.290 nan 0.000 0.574 110 G N 0.167 109.188 108.800 0.367 0.000 2.418 110 G HA2 -0.189 3.771 3.960 0.001 0.000 0.217 110 G HA3 -0.189 3.771 3.960 0.001 0.000 0.217 110 G C 1.609 176.834 174.900 0.543 0.000 1.158 110 G CA 0.865 46.217 45.100 0.420 0.000 0.771 110 G HN 0.283 nan 8.290 nan 0.000 0.545 111 F N 1.943 122.010 119.950 0.194 0.000 2.134 111 F HA 0.015 4.542 4.527 0.001 0.000 0.299 111 F C 2.527 178.460 175.800 0.223 0.000 1.097 111 F CA 1.433 59.494 58.000 0.102 0.000 1.264 111 F CB -0.641 38.140 39.000 -0.366 0.000 1.001 111 F HN 0.313 nan 8.300 nan 0.000 0.479 112 E N -0.216 120.239 120.200 0.424 0.000 2.153 112 E HA -0.229 4.122 4.350 0.001 0.000 0.194 112 E C 2.106 178.985 176.600 0.464 0.000 0.988 112 E CA 1.137 57.704 56.400 0.279 0.000 0.811 112 E CB -0.366 29.348 29.700 0.022 0.000 0.746 112 E HN 0.302 nan 8.360 nan 0.000 0.466 113 L N 0.784 122.395 121.223 0.646 0.000 2.056 113 L HA -0.069 4.272 4.340 0.001 0.000 0.207 113 L C 2.164 179.307 176.870 0.456 0.000 1.078 113 L CA 1.858 57.066 54.840 0.612 0.000 0.749 113 L CB -0.544 41.828 42.059 0.521 0.000 0.901 113 L HN 0.026 nan 8.230 nan 0.000 0.433 114 A N -0.590 122.506 122.820 0.459 0.000 1.898 114 A HA -0.138 4.182 4.320 0.001 0.000 0.216 114 A C 2.236 179.931 177.584 0.185 0.000 1.181 114 A CA 1.806 53.995 52.037 0.254 0.000 0.620 114 A CB -0.885 18.219 19.000 0.173 0.000 0.819 114 A HN 0.481 nan 8.150 nan 0.000 0.442 115 L N -0.207 121.128 121.223 0.186 0.000 2.275 115 L HA -0.120 4.220 4.340 0.001 0.000 0.215 115 L C 2.493 179.413 176.870 0.082 0.000 1.119 115 L CA 1.113 55.989 54.840 0.060 0.000 0.790 115 L CB -0.241 41.781 42.059 -0.061 0.000 0.919 115 L HN 0.288 nan 8.230 nan 0.000 0.443 116 S N -1.406 114.392 115.700 0.165 0.000 2.481 116 S HA -0.042 4.429 4.470 0.001 0.000 0.231 116 S C 0.981 175.649 174.600 0.113 0.000 0.996 116 S CA 0.105 58.404 58.200 0.164 0.000 0.942 116 S CB -0.264 63.090 63.200 0.257 0.000 0.768 116 S HN 0.372 nan 8.310 nan 0.000 0.520 117 C N 2.236 121.600 119.300 0.106 0.000 2.500 117 C HA 0.229 4.689 4.460 0.001 0.000 0.367 117 C C 1.726 176.739 174.990 0.039 0.000 1.283 117 C CA -0.882 58.181 59.018 0.074 0.000 2.456 117 C CB 0.443 28.232 27.740 0.081 0.000 2.457 117 C HN 0.485 nan 8.230 nan 0.000 0.632 118 D N 0.172 120.587 120.400 0.025 0.000 2.162 118 D HA 0.079 4.720 4.640 0.001 0.000 0.203 118 D C 0.161 176.459 176.300 -0.004 0.000 0.967 118 D CA 1.330 55.334 54.000 0.007 0.000 0.840 118 D CB 0.188 40.990 40.800 0.004 0.000 0.972 118 D HN 0.424 nan 8.370 nan 0.000 0.482 119 L N 0.204 121.426 121.223 -0.002 0.000 2.393 119 L HA 0.512 4.852 4.340 0.001 0.000 0.260 119 L C -0.760 176.102 176.870 -0.014 0.000 1.002 119 L CA -0.754 54.078 54.840 -0.014 0.000 0.818 119 L CB 2.978 45.029 42.059 -0.013 0.000 1.369 119 L HN -0.286 nan 8.230 nan 0.000 0.412 120 I N 1.956 122.508 120.570 -0.030 0.000 2.478 120 I HA 0.379 4.550 4.170 0.001 0.000 0.287 120 I C -0.910 175.189 176.117 -0.031 0.000 1.042 120 I CA -0.736 60.542 61.300 -0.037 0.000 1.067 120 I CB 2.339 40.300 38.000 -0.064 0.000 1.233 120 I HN 0.146 nan 8.210 nan 0.000 0.431 121 V N 5.630 125.531 119.914 -0.022 0.000 2.347 121 V HA 0.679 4.799 4.120 0.001 0.000 0.280 121 V C 0.344 176.434 176.094 -0.007 0.000 1.021 121 V CA -0.359 61.934 62.300 -0.012 0.000 0.847 121 V CB 1.359 33.177 31.823 -0.008 0.000 0.990 121 V HN 0.816 nan 8.190 nan 0.000 0.444 122 A N 3.726 126.554 122.820 0.013 0.000 2.337 122 A HA 0.802 5.122 4.320 0.001 0.000 0.331 122 A C 0.122 177.706 177.584 0.000 0.000 1.137 122 A CA -0.478 51.576 52.037 0.029 0.000 0.807 122 A CB 1.628 20.717 19.000 0.149 0.000 1.250 122 A HN 0.795 nan 8.150 nan 0.000 0.468 123 S N 0.581 116.263 115.700 -0.030 0.000 2.565 123 S HA 0.260 4.730 4.470 0.001 0.000 0.274 123 S C 1.406 175.985 174.600 -0.035 0.000 1.309 123 S CA 0.117 58.298 58.200 -0.033 0.000 1.043 123 S CB 0.548 63.721 63.200 -0.045 0.000 0.939 123 S HN 1.575 nan 8.310 nan 0.000 0.504 124 S N 3.658 119.344 115.700 -0.023 0.000 2.493 124 S HA -0.064 4.406 4.470 0.001 0.000 0.243 124 S C 1.444 176.023 174.600 -0.036 0.000 0.991 124 S CA 0.717 58.905 58.200 -0.019 0.000 0.957 124 S CB -0.496 62.697 63.200 -0.012 0.000 0.756 124 S HN 0.968 nan 8.310 nan 0.000 0.521 125 A N 0.596 123.384 122.820 -0.053 0.000 2.267 125 A HA 0.747 5.067 4.320 0.001 0.000 0.213 125 A C 1.145 178.655 177.584 -0.123 0.000 1.192 125 A CA 0.212 52.208 52.037 -0.069 0.000 0.851 125 A CB -0.486 18.482 19.000 -0.054 0.000 0.881 125 A HN 0.750 nan 8.150 nan 0.000 0.494 126 A N 0.329 123.047 122.820 -0.170 0.000 2.425 126 A HA 0.501 4.822 4.320 0.001 0.000 0.242 126 A C 0.022 177.340 177.584 -0.442 0.000 1.077 126 A CA 0.087 51.916 52.037 -0.345 0.000 0.781 126 A CB 0.136 18.870 19.000 -0.443 0.000 1.020 126 A HN 0.483 nan 8.150 nan 0.000 0.494 127 E N -0.120 119.702 120.200 -0.629 0.000 2.293 127 E HA 0.566 4.916 4.350 0.001 0.000 0.270 127 E C -1.725 174.341 176.600 -0.891 0.000 0.879 127 E CA -0.243 55.828 56.400 -0.547 0.000 0.756 127 E CB 1.909 31.441 29.700 -0.280 0.000 1.208 127 E HN 0.531 nan 8.360 nan 0.000 0.428 128 F N 0.301 119.932 119.950 -0.532 0.000 2.561 128 F HA 0.815 5.343 4.527 0.001 0.000 0.321 128 F C 0.715 176.067 175.800 -0.746 0.000 1.065 128 F CA -0.424 56.998 58.000 -0.963 0.000 0.934 128 F CB 2.536 40.586 39.000 -1.585 0.000 1.215 128 F HN 0.559 nan 8.300 nan 0.000 0.471 129 G N 0.410 108.873 108.800 -0.561 0.000 2.355 129 G HA2 0.464 4.425 3.960 0.001 0.000 0.296 129 G HA3 0.464 4.425 3.960 0.001 0.000 0.296 129 G C -2.397 172.393 174.900 -0.184 0.000 1.507 129 G CA -0.850 44.142 45.100 -0.179 0.000 0.823 129 G HN 0.265 nan 8.290 nan 0.000 0.569 130 F N 1.698 121.835 119.950 0.312 0.000 2.564 130 F HA 0.410 4.938 4.527 0.001 0.000 0.368 130 F C -1.387 174.524 175.800 0.186 0.000 1.127 130 F CA -2.290 55.855 58.000 0.241 0.000 1.170 130 F CB 2.521 41.645 39.000 0.206 0.000 1.397 130 F HN 0.241 nan 8.300 nan 0.000 0.493 131 P HA -0.048 nan 4.420 nan 0.000 0.245 131 P C 0.825 178.235 177.300 0.183 0.000 1.212 131 P CA 0.720 63.943 63.100 0.204 0.000 0.774 131 P CB 0.466 32.253 31.700 0.145 0.000 0.999 132 E N 0.433 120.759 120.200 0.210 0.000 2.086 132 E HA -0.180 4.170 4.350 0.001 0.000 0.200 132 E C 2.040 178.711 176.600 0.119 0.000 1.012 132 E CA 1.293 57.783 56.400 0.151 0.000 0.812 132 E CB -1.429 28.350 29.700 0.133 0.000 0.743 132 E HN 0.047 nan 8.360 nan 0.000 0.453 133 V N 1.553 121.549 119.914 0.137 0.000 2.380 133 V HA -0.281 3.840 4.120 0.001 0.000 0.251 133 V C 1.262 177.406 176.094 0.084 0.000 1.063 133 V CA 2.036 64.404 62.300 0.112 0.000 1.055 133 V CB -0.349 31.565 31.823 0.151 0.000 0.657 133 V HN 0.325 nan 8.190 nan 0.000 0.455 134 N N -0.127 118.629 118.700 0.093 0.000 2.550 134 N HA 0.038 4.779 4.740 0.001 0.000 0.186 134 N C 1.280 176.825 175.510 0.058 0.000 1.110 134 N CA 0.909 54.000 53.050 0.069 0.000 0.912 134 N CB -0.001 38.531 38.487 0.076 0.000 0.968 134 N HN 0.481 nan 8.380 nan 0.000 0.448 135 L N -0.790 120.473 121.223 0.066 0.000 2.640 135 L HA 0.235 4.575 4.340 0.001 0.000 0.230 135 L C 1.133 178.031 176.870 0.047 0.000 1.123 135 L CA -0.018 54.856 54.840 0.057 0.000 0.900 135 L CB 0.171 42.271 42.059 0.068 0.000 1.146 135 L HN 0.134 nan 8.230 nan 0.000 0.484 136 G N 0.329 109.155 108.800 0.043 0.000 2.176 136 G HA2 -0.264 3.697 3.960 0.001 0.000 0.253 136 G HA3 -0.264 3.697 3.960 0.001 0.000 0.253 136 G C 0.280 175.201 174.900 0.034 0.000 0.979 136 G CA 0.338 45.457 45.100 0.031 0.000 0.641 136 G HN 0.250 nan 8.290 nan 0.000 0.530 137 V N -2.794 117.147 119.914 0.046 0.000 4.781 137 V HA 0.988 5.108 4.120 0.001 0.000 0.288 137 V C 0.313 176.431 176.094 0.040 0.000 1.442 137 V CA 0.015 62.340 62.300 0.041 0.000 0.846 137 V CB 1.534 33.386 31.823 0.048 0.000 1.330 137 V HN 1.294 nan 8.190 nan 0.000 0.450 138 M N -2.054 117.557 119.600 0.019 0.000 2.833 138 M HA 0.732 5.212 4.480 0.001 0.000 0.270 138 M C -3.284 172.971 176.300 -0.074 0.000 1.209 138 M CA -1.565 53.726 55.300 -0.016 0.000 0.826 138 M CB 1.426 34.002 32.600 -0.040 0.000 1.657 138 M HN 0.333 nan 8.290 nan 0.000 0.492 139 P HA 0.291 nan 4.420 nan 0.000 0.268 139 P C 0.168 177.261 177.300 -0.346 0.000 1.205 139 P CA 0.199 63.131 63.100 -0.280 0.000 0.771 139 P CB 0.683 32.006 31.700 -0.628 0.000 0.858 140 G N 1.226 109.770 108.800 -0.426 0.000 3.342 140 G HA2 0.312 4.272 3.960 0.001 0.000 0.252 140 G HA3 0.312 4.272 3.960 0.001 0.000 0.252 140 G C 0.492 174.578 174.900 -1.357 0.000 1.011 140 G CA 0.158 44.784 45.100 -0.790 0.000 0.869 140 G HN 0.578 nan 8.290 nan 0.000 0.514 141 A N 0.134 122.396 122.820 -0.930 0.000 2.965 141 A HA 0.590 4.910 4.320 0.001 0.000 0.304 141 A C 1.524 178.761 177.584 -0.579 0.000 1.214 141 A CA 0.644 52.100 52.037 -0.967 0.000 0.977 141 A CB -0.630 17.375 19.000 -1.658 0.000 1.127 141 A HN 1.401 nan 8.150 nan 0.000 0.572 142 G N -1.122 107.400 108.800 -0.464 0.000 2.195 142 G HA2 -0.220 3.740 3.960 0.001 0.000 0.246 142 G HA3 -0.220 3.740 3.960 0.001 0.000 0.246 142 G C 1.394 176.103 174.900 -0.318 0.000 0.984 142 G CA 0.653 45.572 45.100 -0.302 0.000 0.633 142 G HN 1.411 nan 8.290 nan 0.000 0.525 143 G N 0.705 109.249 108.800 -0.426 0.000 2.476 143 G HA2 -0.095 3.865 3.960 0.001 0.000 0.218 143 G HA3 -0.095 3.865 3.960 0.001 0.000 0.218 143 G C 2.009 176.513 174.900 -0.660 0.000 1.164 143 G CA 2.899 47.624 45.100 -0.624 0.000 0.768 143 G HN 1.592 nan 8.290 nan 0.000 0.560 144 T N -1.865 112.350 114.554 -0.566 0.000 2.915 144 T HA -0.050 4.301 4.350 0.001 0.000 0.269 144 T C 2.202 176.740 174.700 -0.271 0.000 1.071 144 T CA 1.604 63.465 62.100 -0.399 0.000 1.132 144 T CB -0.093 68.586 68.868 -0.315 0.000 0.878 144 T HN 0.247 nan 8.240 nan 0.000 0.479 145 Q N 1.192 120.842 119.800 -0.249 0.000 2.061 145 Q HA 0.179 4.520 4.340 0.001 0.000 0.195 145 Q C 2.656 178.565 176.000 -0.152 0.000 0.967 145 Q CA 1.027 56.724 55.803 -0.177 0.000 0.829 145 Q CB -0.341 28.302 28.738 -0.157 0.000 0.900 145 Q HN 0.578 nan 8.270 nan 0.000 0.450 146 R N 0.311 120.712 120.500 -0.164 0.000 2.092 146 R HA -0.069 4.272 4.340 0.001 0.000 0.231 146 R C 2.325 178.539 176.300 -0.143 0.000 1.119 146 R CA 0.757 56.775 56.100 -0.136 0.000 0.970 146 R CB -0.339 29.883 30.300 -0.129 0.000 0.864 146 R HN 0.101 nan 8.270 nan 0.000 0.440 147 L N 0.610 121.732 121.223 -0.170 0.000 2.056 147 L HA -0.103 4.237 4.340 0.001 0.000 0.207 147 L C 1.948 178.768 176.870 -0.083 0.000 1.078 147 L CA 1.893 56.658 54.840 -0.125 0.000 0.749 147 L CB -0.532 41.489 42.059 -0.064 0.000 0.901 147 L HN 0.041 nan 8.230 nan 0.000 0.433 148 T N -0.483 114.011 114.554 -0.100 0.000 2.746 148 T HA -0.185 4.166 4.350 0.001 0.000 0.267 148 T C 1.875 176.535 174.700 -0.068 0.000 1.039 148 T CA 1.601 63.652 62.100 -0.082 0.000 1.142 148 T CB -0.138 68.668 68.868 -0.104 0.000 0.866 148 T HN 0.324 nan 8.240 nan 0.000 0.444 149 K N 0.561 120.916 120.400 -0.076 0.000 2.148 149 K HA 0.084 4.404 4.320 0.001 0.000 0.204 149 K C 2.143 178.712 176.600 -0.053 0.000 1.050 149 K CA 0.843 57.093 56.287 -0.061 0.000 0.942 149 K CB -0.192 32.270 32.500 -0.062 0.000 0.724 149 K HN 0.314 nan 8.250 nan 0.000 0.446 150 L N 0.490 121.676 121.223 -0.061 0.000 2.131 150 L HA -0.003 4.337 4.340 0.001 0.000 0.206 150 L C 2.062 178.909 176.870 -0.039 0.000 1.087 150 L CA 0.886 55.693 54.840 -0.055 0.000 0.767 150 L CB -0.027 41.987 42.059 -0.074 0.000 0.917 150 L HN 0.241 nan 8.230 nan 0.000 0.441 151 I N -4.012 116.541 120.570 -0.028 0.000 4.225 151 I HA 0.513 4.684 4.170 0.001 0.000 0.327 151 I C 0.526 176.646 176.117 0.005 0.000 1.422 151 I CA -0.207 61.092 61.300 -0.002 0.000 1.150 151 I CB 0.505 38.520 38.000 0.025 0.000 1.192 151 I HN 0.088 nan 8.210 nan 0.000 0.440 152 G N 2.908 111.698 108.800 -0.016 0.000 2.712 152 G HA2 -0.153 3.808 3.960 0.001 0.000 0.686 152 G HA3 -0.153 3.808 3.960 0.001 0.000 0.686 152 G C -2.136 172.743 174.900 -0.035 0.000 1.321 152 G CA -0.231 44.855 45.100 -0.023 0.000 0.813 152 G HN 0.113 nan 8.290 nan 0.000 0.599 153 P HA -0.114 nan 4.420 nan 0.000 0.216 153 P C 1.662 178.893 177.300 -0.116 0.000 1.153 153 P CA 1.405 64.446 63.100 -0.098 0.000 0.848 153 P CB 0.072 31.712 31.700 -0.100 0.000 0.787 154 K N 0.510 120.863 120.400 -0.078 0.000 1.991 154 K HA -0.116 4.204 4.320 0.001 0.000 0.212 154 K C 2.397 178.961 176.600 -0.059 0.000 1.049 154 K CA 1.434 57.675 56.287 -0.076 0.000 0.932 154 K CB -0.642 31.834 32.500 -0.039 0.000 0.717 154 K HN 0.210 nan 8.250 nan 0.000 0.441 155 R N 0.332 120.835 120.500 0.006 0.000 2.092 155 R HA -0.014 4.327 4.340 0.001 0.000 0.231 155 R C 2.455 178.859 176.300 0.173 0.000 1.119 155 R CA 1.018 57.175 56.100 0.095 0.000 0.970 155 R CB -0.386 30.016 30.300 0.170 0.000 0.864 155 R HN 0.204 nan 8.270 nan 0.000 0.440 156 A N 1.520 124.396 122.820 0.092 0.000 1.883 156 A HA -0.163 4.157 4.320 0.001 0.000 0.217 156 A C 2.181 179.762 177.584 -0.005 0.000 1.186 156 A CA 1.259 53.348 52.037 0.086 0.000 0.624 156 A CB -0.653 18.330 19.000 -0.028 0.000 0.822 156 A HN 0.193 nan 8.150 nan 0.000 0.444 157 L N -0.920 120.177 121.223 -0.211 0.000 2.083 157 L HA -0.215 4.126 4.340 0.001 0.000 0.209 157 L C 2.688 179.366 176.870 -0.320 0.000 1.083 157 L CA 1.750 56.280 54.840 -0.516 0.000 0.752 157 L CB -0.434 41.100 42.059 -0.876 0.000 0.899 157 L HN 0.603 nan 8.230 nan 0.000 0.433 158 E N -0.359 119.742 120.200 -0.166 0.000 2.051 158 E HA -0.251 4.099 4.350 0.001 0.000 0.192 158 E C 2.097 178.620 176.600 -0.127 0.000 0.991 158 E CA 1.745 58.059 56.400 -0.144 0.000 0.799 158 E CB -0.148 29.382 29.700 -0.284 0.000 0.748 158 E HN 0.457 nan 8.360 nan 0.000 0.449 159 W N 0.489 121.837 121.300 0.081 0.000 2.409 159 W HA -0.025 4.635 4.660 0.001 0.000 0.299 159 W C 2.218 178.857 176.519 0.199 0.000 1.203 159 W CA 0.311 57.746 57.345 0.151 0.000 1.298 159 W CB -0.249 29.322 29.460 0.186 0.000 1.127 159 W HN 0.094 nan 8.180 nan 0.000 0.528 160 L N -1.581 119.847 121.223 0.341 0.000 2.141 160 L HA -0.156 4.184 4.340 0.001 0.000 0.209 160 L C 2.149 179.204 176.870 0.309 0.000 1.094 160 L CA 0.794 55.785 54.840 0.253 0.000 0.763 160 L CB -0.669 41.410 42.059 0.033 0.000 0.908 160 L HN 0.092 nan 8.230 nan 0.000 0.437 161 W N 0.111 121.459 121.300 0.080 0.000 2.576 161 W HA -0.027 4.634 4.660 0.001 0.000 0.270 161 W C 2.734 179.276 176.519 0.039 0.000 1.255 161 W CA 1.489 58.857 57.345 0.038 0.000 1.314 161 W CB -0.859 28.604 29.460 0.005 0.000 1.101 161 W HN 0.293 nan 8.180 nan 0.000 0.595 162 T N -4.459 110.255 114.554 0.265 0.000 3.040 162 T HA 0.293 4.643 4.350 0.001 0.000 0.252 162 T C 1.772 176.575 174.700 0.172 0.000 1.064 162 T CA 0.917 63.109 62.100 0.153 0.000 1.110 162 T CB -0.057 68.846 68.868 0.058 0.000 0.921 162 T HN 0.189 nan 8.240 nan 0.000 0.480 163 G N 1.836 110.788 108.800 0.252 0.000 2.153 163 G HA2 -0.048 3.913 3.960 0.001 0.000 0.252 163 G HA3 -0.048 3.913 3.960 0.001 0.000 0.252 163 G C 0.322 175.379 174.900 0.263 0.000 0.994 163 G CA 0.116 45.380 45.100 0.272 0.000 0.698 163 G HN 1.185 nan 8.290 nan 0.000 0.521 164 A N -0.306 122.685 122.820 0.285 0.000 2.406 164 A HA 0.683 5.003 4.320 0.001 0.000 0.243 164 A C 0.862 178.726 177.584 0.466 0.000 1.082 164 A CA 0.093 52.304 52.037 0.291 0.000 0.786 164 A CB 0.324 19.413 19.000 0.149 0.000 1.029 164 A HN 0.540 nan 8.150 nan 0.000 0.495 165 R N 0.620 121.319 120.500 0.331 0.000 2.308 165 R HA 0.379 4.720 4.340 0.001 0.000 0.305 165 R C -0.207 176.242 176.300 0.250 0.000 1.053 165 R CA -0.135 56.088 56.100 0.205 0.000 0.957 165 R CB 1.097 31.438 30.300 0.069 0.000 1.022 165 R HN 0.828 nan 8.270 nan 0.000 0.461 166 M N 2.227 121.768 119.600 -0.098 0.000 2.300 166 M HA 0.219 4.699 4.480 0.001 0.000 0.348 166 M C -0.145 176.096 176.300 -0.098 0.000 1.151 166 M CA -0.362 54.757 55.300 -0.302 0.000 1.046 166 M CB 1.587 33.641 32.600 -0.910 0.000 1.647 166 M HN 0.724 nan 8.290 nan 0.000 0.451 167 S N 3.604 119.293 115.700 -0.017 0.000 2.603 167 S HA 0.476 4.947 4.470 0.001 0.000 0.268 167 S C 0.927 175.557 174.600 0.050 0.000 1.317 167 S CA -0.227 57.978 58.200 0.007 0.000 1.012 167 S CB 1.357 64.573 63.200 0.026 0.000 0.926 167 S HN 0.840 nan 8.310 nan 0.000 0.539 168 A N 1.831 124.693 122.820 0.071 0.000 1.902 168 A HA -0.105 4.215 4.320 0.001 0.000 0.217 168 A C 2.143 179.754 177.584 0.045 0.000 1.181 168 A CA 1.818 53.946 52.037 0.151 0.000 0.623 168 A CB -0.997 18.062 19.000 0.098 0.000 0.818 168 A HN 0.997 nan 8.150 nan 0.000 0.443 169 K N -0.016 120.397 120.400 0.022 0.000 2.044 169 K HA -0.260 4.060 4.320 0.001 0.000 0.210 169 K C 2.041 178.640 176.600 -0.002 0.000 1.049 169 K CA 2.010 58.302 56.287 0.008 0.000 0.927 169 K CB -0.236 32.272 32.500 0.013 0.000 0.713 169 K HN 0.604 nan 8.250 nan 0.000 0.443 170 E N -0.193 120.008 120.200 0.002 0.000 2.106 170 E HA -0.162 4.189 4.350 0.001 0.000 0.192 170 E C 1.778 178.340 176.600 -0.064 0.000 0.984 170 E CA 1.003 57.401 56.400 -0.003 0.000 0.806 170 E CB -0.175 29.548 29.700 0.037 0.000 0.750 170 E HN 0.449 nan 8.360 nan 0.000 0.458 171 A N 1.352 124.099 122.820 -0.121 0.000 1.940 171 A HA -0.245 4.075 4.320 0.001 0.000 0.219 171 A C 2.170 179.653 177.584 -0.169 0.000 1.176 171 A CA 1.682 53.578 52.037 -0.236 0.000 0.631 171 A CB -0.591 18.151 19.000 -0.430 0.000 0.814 171 A HN 0.412 nan 8.150 nan 0.000 0.446 172 E N -0.102 120.036 120.200 -0.103 0.000 2.072 172 E HA -0.211 4.139 4.350 0.001 0.000 0.191 172 E C 2.130 178.699 176.600 -0.051 0.000 0.985 172 E CA 1.312 57.669 56.400 -0.072 0.000 0.801 172 E CB -0.212 29.464 29.700 -0.040 0.000 0.750 172 E HN 0.787 nan 8.360 nan 0.000 0.452 173 Q N 0.060 119.840 119.800 -0.034 0.000 2.181 173 Q HA -0.112 4.228 4.340 0.001 0.000 0.205 173 Q C 2.311 178.300 176.000 -0.019 0.000 0.980 173 Q CA 1.024 56.818 55.803 -0.016 0.000 0.862 173 Q CB -0.058 28.682 28.738 0.003 0.000 0.905 173 Q HN 0.326 nan 8.270 nan 0.000 0.429 174 L N -0.706 120.496 121.223 -0.035 0.000 2.554 174 L HA 0.074 4.414 4.340 0.001 0.000 0.226 174 L C 1.124 177.965 176.870 -0.048 0.000 1.137 174 L CA 0.461 55.281 54.840 -0.033 0.000 0.863 174 L CB -0.101 41.931 42.059 -0.044 0.000 0.985 174 L HN 0.443 nan 8.230 nan 0.000 0.451 175 G N -0.057 108.707 108.800 -0.059 0.000 2.136 175 G HA2 -0.281 3.679 3.960 0.001 0.000 0.242 175 G HA3 -0.281 3.679 3.960 0.001 0.000 0.242 175 G C 0.713 175.563 174.900 -0.083 0.000 0.989 175 G CA 0.421 45.485 45.100 -0.060 0.000 0.682 175 G HN 0.362 nan 8.290 nan 0.000 0.522 176 I N -0.725 119.773 120.570 -0.120 0.000 2.494 176 I HA 0.110 4.281 4.170 0.001 0.000 0.250 176 I C 1.100 177.108 176.117 -0.182 0.000 1.112 176 I CA 0.669 61.874 61.300 -0.158 0.000 1.438 176 I CB 0.150 38.020 38.000 -0.216 0.000 1.111 176 I HN 0.064 nan 8.210 nan 0.000 0.431 177 V N 2.427 122.222 119.914 -0.199 0.000 2.427 177 V HA 0.178 4.298 4.120 0.001 0.000 0.286 177 V C 0.756 176.796 176.094 -0.089 0.000 1.034 177 V CA -0.475 61.727 62.300 -0.163 0.000 0.893 177 V CB 1.469 33.185 31.823 -0.178 0.000 0.982 177 V HN 0.244 nan 8.190 nan 0.000 0.452 178 N N 3.982 122.644 118.700 -0.063 0.000 2.171 178 N HA -0.003 4.738 4.740 0.001 0.000 0.184 178 N C 0.570 176.061 175.510 -0.031 0.000 1.021 178 N CA 0.811 53.836 53.050 -0.042 0.000 0.854 178 N CB 0.304 38.772 38.487 -0.033 0.000 0.994 178 N HN 0.733 nan 8.380 nan 0.000 0.426 179 R N -0.574 119.910 120.500 -0.026 0.000 2.604 179 R HA 0.526 4.866 4.340 0.001 0.000 0.270 179 R C -1.747 174.547 176.300 -0.009 0.000 1.052 179 R CA -0.663 55.428 56.100 -0.016 0.000 0.902 179 R CB 1.296 31.589 30.300 -0.012 0.000 1.233 179 R HN -0.307 nan 8.270 nan 0.000 0.455 180 V N 2.691 122.601 119.914 -0.006 0.000 2.459 180 V HA 0.621 4.742 4.120 0.001 0.000 0.295 180 V C 0.088 176.180 176.094 -0.002 0.000 1.029 180 V CA -0.496 61.805 62.300 0.000 0.000 0.874 180 V CB 1.577 33.402 31.823 0.003 0.000 0.985 180 V HN 0.693 nan 8.190 nan 0.000 0.438 181 V N 1.477 121.390 119.914 -0.003 0.000 3.167 181 V HA 0.733 4.853 4.120 0.001 0.000 0.310 181 V C -0.007 176.083 176.094 -0.006 0.000 1.207 181 V CA -0.862 61.436 62.300 -0.004 0.000 1.059 181 V CB 1.905 33.726 31.823 -0.003 0.000 1.079 181 V HN 0.716 nan 8.190 nan 0.000 0.446 182 S N 1.171 116.868 115.700 -0.005 0.000 2.560 182 S HA 0.305 4.775 4.470 0.001 0.000 0.284 182 S C -1.375 173.221 174.600 -0.007 0.000 1.327 182 S CA -0.156 58.040 58.200 -0.006 0.000 1.055 182 S CB 0.873 64.070 63.200 -0.004 0.000 0.868 182 S HN 0.774 nan 8.310 nan 0.000 0.506 183 P HA -0.196 nan 4.420 nan 0.000 0.216 183 P C 1.442 178.740 177.300 -0.004 0.000 1.157 183 P CA 1.421 64.515 63.100 -0.010 0.000 0.880 183 P CB -0.026 31.667 31.700 -0.013 0.000 0.791 184 E N -0.117 120.081 120.200 -0.003 0.000 2.268 184 E HA -0.129 4.222 4.350 0.001 0.000 0.195 184 E C 1.554 178.155 176.600 0.001 0.000 0.995 184 E CA 1.078 57.478 56.400 -0.000 0.000 0.836 184 E CB -0.995 28.705 29.700 -0.000 0.000 0.763 184 E HN 0.326 nan 8.360 nan 0.000 0.491 185 L N 0.779 122.002 121.223 -0.000 0.000 2.628 185 L HA 0.101 4.441 4.340 0.001 0.000 0.229 185 L C 2.059 178.929 176.870 0.001 0.000 1.137 185 L CA -0.345 54.496 54.840 0.001 0.000 0.909 185 L CB -0.073 41.986 42.059 -0.000 0.000 1.137 185 L HN 0.056 nan 8.230 nan 0.000 0.470 186 L N 0.491 121.715 121.223 0.002 0.000 1.944 186 L HA -0.240 4.100 4.340 0.001 0.000 0.218 186 L C 2.397 179.272 176.870 0.008 0.000 1.075 186 L CA 2.124 56.967 54.840 0.004 0.000 0.767 186 L CB -0.334 41.728 42.059 0.005 0.000 0.890 186 L HN 0.212 nan 8.230 nan 0.000 0.434 187 M N -0.655 118.952 119.600 0.012 0.000 2.358 187 M HA -0.174 4.307 4.480 0.001 0.000 0.264 187 M C 2.135 178.439 176.300 0.007 0.000 1.064 187 M CA 1.325 56.633 55.300 0.013 0.000 1.093 187 M CB -1.251 31.359 32.600 0.017 0.000 1.401 187 M HN 0.542 nan 8.290 nan 0.000 0.440 188 E N 0.255 120.458 120.200 0.005 0.000 2.051 188 E HA -0.153 4.198 4.350 0.001 0.000 0.189 188 E C 1.670 178.271 176.600 0.001 0.000 0.979 188 E CA 0.725 57.127 56.400 0.003 0.000 0.803 188 E CB 0.306 30.008 29.700 0.002 0.000 0.761 188 E HN 0.319 nan 8.360 nan 0.000 0.451 189 E N 0.248 120.449 120.200 0.001 0.000 2.118 189 E HA -0.146 4.204 4.350 0.001 0.000 0.195 189 E C 2.143 178.742 176.600 -0.001 0.000 0.992 189 E CA 1.465 57.864 56.400 -0.000 0.000 0.804 189 E CB -0.422 29.278 29.700 -0.001 0.000 0.741 189 E HN 0.282 nan 8.360 nan 0.000 0.458 190 T N 1.413 115.968 114.554 0.001 0.000 2.701 190 T HA -0.084 4.266 4.350 0.001 0.000 0.263 190 T C 1.831 176.528 174.700 -0.004 0.000 1.040 190 T CA 1.047 63.147 62.100 0.001 0.000 1.147 190 T CB -0.049 68.823 68.868 0.008 0.000 0.865 190 T HN 0.047 nan 8.240 nan 0.000 0.426 191 M N 0.829 120.426 119.600 -0.004 0.000 2.296 191 M HA 0.056 4.537 4.480 0.001 0.000 0.265 191 M C 2.235 178.529 176.300 -0.009 0.000 1.064 191 M CA 1.157 56.452 55.300 -0.009 0.000 1.109 191 M CB -0.984 31.612 32.600 -0.007 0.000 1.396 191 M HN 0.177 nan 8.290 nan 0.000 0.430 192 R N 0.224 120.721 120.500 -0.005 0.000 2.073 192 R HA -0.117 4.223 4.340 0.001 0.000 0.229 192 R C 2.177 178.475 176.300 -0.004 0.000 1.120 192 R CA 0.924 57.022 56.100 -0.004 0.000 0.967 192 R CB -0.237 30.062 30.300 -0.001 0.000 0.862 192 R HN 0.239 nan 8.270 nan 0.000 0.436 193 L N 0.722 121.942 121.223 -0.005 0.000 2.046 193 L HA -0.006 4.335 4.340 0.001 0.000 0.208 193 L C 2.195 179.060 176.870 -0.010 0.000 1.077 193 L CA 2.159 56.995 54.840 -0.006 0.000 0.747 193 L CB -0.689 41.367 42.059 -0.006 0.000 0.896 193 L HN 0.237 nan 8.230 nan 0.000 0.432 194 A N -0.529 122.283 122.820 -0.013 0.000 1.933 194 A HA -0.060 4.260 4.320 0.001 0.000 0.218 194 A C 2.321 179.892 177.584 -0.022 0.000 1.175 194 A CA 1.510 53.534 52.037 -0.022 0.000 0.628 194 A CB -1.545 17.438 19.000 -0.029 0.000 0.814 194 A HN 0.537 nan 8.150 nan 0.000 0.444 195 G N -1.145 107.645 108.800 -0.016 0.000 2.408 195 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 195 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 195 G C 1.756 176.654 174.900 -0.004 0.000 1.150 195 G CA 0.756 45.849 45.100 -0.012 0.000 0.776 195 G HN 0.428 nan 8.290 nan 0.000 0.542 196 R N -0.102 120.397 120.500 -0.001 0.000 2.075 196 R HA 0.110 4.451 4.340 0.001 0.000 0.232 196 R C 2.590 178.892 176.300 0.003 0.000 1.126 196 R CA 0.772 56.876 56.100 0.006 0.000 0.963 196 R CB -0.421 29.882 30.300 0.005 0.000 0.858 196 R HN 0.385 nan 8.270 nan 0.000 0.435 197 L N -0.001 121.218 121.223 -0.007 0.000 2.093 197 L HA -0.104 4.236 4.340 0.001 0.000 0.208 197 L C 2.544 179.403 176.870 -0.018 0.000 1.085 197 L CA 1.135 55.965 54.840 -0.016 0.000 0.755 197 L CB -0.496 41.550 42.059 -0.021 0.000 0.904 197 L HN 0.203 nan 8.230 nan 0.000 0.435 198 A N -0.601 122.210 122.820 -0.015 0.000 2.125 198 A HA -0.149 4.171 4.320 0.001 0.000 0.219 198 A C 1.994 179.580 177.584 0.003 0.000 1.156 198 A CA 1.241 53.270 52.037 -0.015 0.000 0.671 198 A CB -0.216 18.773 19.000 -0.019 0.000 0.794 198 A HN 0.339 nan 8.150 nan 0.000 0.459 199 E N 0.096 120.307 120.200 0.018 0.000 2.474 199 E HA 0.035 4.386 4.350 0.001 0.000 0.194 199 E C 0.202 176.850 176.600 0.080 0.000 1.041 199 E CA 0.129 56.562 56.400 0.056 0.000 0.874 199 E CB 0.023 29.758 29.700 0.059 0.000 0.914 199 E HN 0.586 nan 8.360 nan 0.000 0.498 200 Q N 0.828 120.631 119.800 0.005 0.000 2.312 200 Q HA 0.251 4.592 4.340 0.001 0.000 0.236 200 Q C -2.275 173.596 176.000 -0.214 0.000 0.965 200 Q CA -2.250 53.506 55.803 -0.079 0.000 0.894 200 Q CB -0.098 28.588 28.738 -0.086 0.000 1.225 200 Q HN -0.096 nan 8.270 nan 0.000 0.478 201 P HA 0.004 nan 4.420 nan 0.000 0.261 201 P C -1.909 175.222 177.300 -0.281 0.000 1.203 201 P CA -0.684 62.058 63.100 -0.596 0.000 0.767 201 P CB 0.176 31.332 31.700 -0.907 0.000 0.785 202 P HA -0.194 nan 4.420 nan 0.000 0.215 202 P C 1.415 178.657 177.300 -0.098 0.000 1.157 202 P CA 1.382 64.422 63.100 -0.100 0.000 0.874 202 P CB -0.122 31.542 31.700 -0.059 0.000 0.790 203 L N -1.350 119.807 121.223 -0.111 0.000 2.046 203 L HA -0.194 4.147 4.340 0.001 0.000 0.208 203 L C 2.476 179.282 176.870 -0.106 0.000 1.077 203 L CA 1.613 56.396 54.840 -0.095 0.000 0.747 203 L CB -1.078 40.922 42.059 -0.098 0.000 0.896 203 L HN -0.040 nan 8.230 nan 0.000 0.432 204 A N -0.008 122.720 122.820 -0.153 0.000 1.877 204 A HA -0.161 4.159 4.320 0.001 0.000 0.216 204 A C 2.224 179.749 177.584 -0.098 0.000 1.186 204 A CA 1.333 53.285 52.037 -0.141 0.000 0.620 204 A CB -0.663 18.215 19.000 -0.203 0.000 0.822 204 A HN 0.347 nan 8.150 nan 0.000 0.443 205 L N -1.061 120.101 121.223 -0.101 0.000 2.046 205 L HA -0.202 4.139 4.340 0.001 0.000 0.208 205 L C 2.837 179.682 176.870 -0.041 0.000 1.077 205 L CA 1.872 56.672 54.840 -0.066 0.000 0.747 205 L CB -0.615 41.406 42.059 -0.064 0.000 0.896 205 L HN 0.497 nan 8.230 nan 0.000 0.432 206 R N 0.382 120.859 120.500 -0.040 0.000 2.080 206 R HA -0.201 4.139 4.340 0.001 0.000 0.236 206 R C 2.276 178.574 176.300 -0.003 0.000 1.137 206 R CA 1.603 57.693 56.100 -0.017 0.000 0.943 206 R CB -0.163 30.126 30.300 -0.018 0.000 0.846 206 R HN 0.181 nan 8.270 nan 0.000 0.431 207 L N 0.693 121.906 121.223 -0.017 0.000 2.217 207 L HA -0.037 4.304 4.340 0.001 0.000 0.211 207 L C 2.168 179.046 176.870 0.014 0.000 1.107 207 L CA 1.272 56.110 54.840 -0.004 0.000 0.783 207 L CB -0.301 41.735 42.059 -0.038 0.000 0.919 207 L HN 0.252 nan 8.230 nan 0.000 0.442 208 I N -0.744 119.823 120.570 -0.004 0.000 2.315 208 I HA -0.298 3.873 4.170 0.001 0.000 0.248 208 I C 2.525 178.647 176.117 0.009 0.000 1.117 208 I CA 1.012 62.313 61.300 0.002 0.000 1.404 208 I CB -0.214 37.776 38.000 -0.016 0.000 1.071 208 I HN 0.270 nan 8.210 nan 0.000 0.419 209 K N 1.394 121.797 120.400 0.005 0.000 2.026 209 K HA -0.220 4.101 4.320 0.001 0.000 0.208 209 K C 1.905 178.512 176.600 0.011 0.000 1.048 209 K CA 1.653 57.942 56.287 0.003 0.000 0.929 209 K CB -0.028 32.473 32.500 0.002 0.000 0.713 209 K HN 0.311 nan 8.250 nan 0.000 0.439 210 E N 0.127 120.356 120.200 0.048 0.000 2.058 210 E HA -0.216 4.135 4.350 0.001 0.000 0.194 210 E C 2.063 178.702 176.600 0.065 0.000 0.997 210 E CA 1.159 57.606 56.400 0.079 0.000 0.801 210 E CB -0.198 29.641 29.700 0.231 0.000 0.746 210 E HN 0.470 nan 8.360 nan 0.000 0.450 211 A N 1.125 124.038 122.820 0.156 0.000 1.883 211 A HA -0.167 4.153 4.320 0.001 0.000 0.217 211 A C 2.553 180.118 177.584 -0.032 0.000 1.186 211 A CA 1.407 53.517 52.037 0.122 0.000 0.624 211 A CB -0.792 18.268 19.000 0.100 0.000 0.822 211 A HN 0.125 nan 8.150 nan 0.000 0.444 212 V N 0.103 120.001 119.914 -0.027 0.000 2.343 212 V HA -0.336 3.785 4.120 0.001 0.000 0.247 212 V C 2.639 178.686 176.094 -0.079 0.000 1.051 212 V CA 2.288 64.560 62.300 -0.047 0.000 1.036 212 V CB -0.984 30.821 31.823 -0.030 0.000 0.654 212 V HN 0.656 nan 8.190 nan 0.000 0.451 213 Q N -0.419 119.325 119.800 -0.094 0.000 2.084 213 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 213 Q C 2.364 178.248 176.000 -0.193 0.000 0.978 213 Q CA 1.143 56.877 55.803 -0.115 0.000 0.844 213 Q CB -0.214 28.462 28.738 -0.103 0.000 0.898 213 Q HN 0.479 nan 8.270 nan 0.000 0.426 214 K N 0.659 120.847 120.400 -0.354 0.000 2.097 214 K HA -0.048 4.273 4.320 0.001 0.000 0.205 214 K C 1.978 178.379 176.600 -0.332 0.000 1.050 214 K CA 1.167 57.066 56.287 -0.647 0.000 0.938 214 K CB -0.485 31.295 32.500 -1.200 0.000 0.718 214 K HN 0.185 nan 8.250 nan 0.000 0.442 215 A N 1.057 123.763 122.820 -0.190 0.000 2.019 215 A HA -0.099 4.222 4.320 0.001 0.000 0.219 215 A C 2.441 180.003 177.584 -0.036 0.000 1.164 215 A CA 1.305 53.295 52.037 -0.078 0.000 0.644 215 A CB -0.486 18.481 19.000 -0.055 0.000 0.805 215 A HN 0.063 nan 8.150 nan 0.000 0.449 216 V N 0.205 120.091 119.914 -0.048 0.000 2.379 216 V HA -0.158 3.962 4.120 0.001 0.000 0.245 216 V C 1.998 178.095 176.094 0.005 0.000 1.044 216 V CA 2.169 64.454 62.300 -0.025 0.000 1.036 216 V CB -0.495 31.306 31.823 -0.037 0.000 0.664 216 V HN 0.549 nan 8.190 nan 0.000 0.453 217 D N -1.939 118.484 120.400 0.038 0.000 2.320 217 D HA 0.012 4.652 4.640 0.001 0.000 0.228 217 D C 0.682 177.080 176.300 0.163 0.000 0.978 217 D CA 0.320 54.377 54.000 0.096 0.000 0.905 217 D CB -0.338 40.543 40.800 0.135 0.000 1.051 217 D HN 0.316 nan 8.370 nan 0.000 0.471 218 Y N 1.666 121.924 120.300 -0.070 0.000 2.788 218 Y HA 0.130 4.680 4.550 0.001 0.000 0.341 218 Y C -1.563 174.323 175.900 -0.023 0.000 1.258 218 Y CA -1.550 56.519 58.100 -0.052 0.000 1.503 218 Y CB -0.748 37.671 38.460 -0.069 0.000 1.325 218 Y HN -0.098 nan 8.280 nan 0.000 0.614 219 P HA 0.044 nan 4.420 nan 0.000 0.276 219 P C 0.619 177.997 177.300 0.129 0.000 1.244 219 P CA -0.499 62.656 63.100 0.092 0.000 0.801 219 P CB 0.772 32.509 31.700 0.062 0.000 1.006 220 L N 2.868 124.153 121.223 0.104 0.000 1.976 220 L HA -0.267 4.074 4.340 0.001 0.000 0.223 220 L C 2.091 179.038 176.870 0.128 0.000 1.081 220 L CA 2.105 57.005 54.840 0.100 0.000 0.784 220 L CB -1.637 40.472 42.059 0.084 0.000 0.896 220 L HN 0.403 nan 8.230 nan 0.000 0.438 221 Y N 0.388 120.711 120.300 0.039 0.000 2.114 221 Y HA -0.290 4.261 4.550 0.001 0.000 0.282 221 Y C 2.501 178.442 175.900 0.069 0.000 1.165 221 Y CA 2.357 60.480 58.100 0.038 0.000 1.148 221 Y CB -0.186 38.289 38.460 0.024 0.000 0.972 221 Y HN 0.364 nan 8.280 nan 0.000 0.504 222 E N -0.520 119.761 120.200 0.135 0.000 2.152 222 E HA -0.088 4.263 4.350 0.001 0.000 0.192 222 E C 2.452 179.189 176.600 0.228 0.000 0.983 222 E CA 0.963 57.435 56.400 0.120 0.000 0.818 222 E CB -0.858 28.928 29.700 0.144 0.000 0.758 222 E HN 0.619 nan 8.360 nan 0.000 0.467 223 G N 0.759 109.695 108.800 0.227 0.000 2.408 223 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 223 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 223 G C 1.656 176.581 174.900 0.042 0.000 1.150 223 G CA 0.597 45.771 45.100 0.124 0.000 0.776 223 G HN 0.170 nan 8.290 nan 0.000 0.542 224 M N 0.117 119.700 119.600 -0.028 0.000 2.296 224 M HA -0.026 4.454 4.480 0.001 0.000 0.265 224 M C 2.661 178.865 176.300 -0.159 0.000 1.064 224 M CA 0.814 56.052 55.300 -0.103 0.000 1.109 224 M CB -0.076 32.445 32.600 -0.132 0.000 1.396 224 M HN 0.124 nan 8.290 nan 0.000 0.430 225 Q N -0.537 119.155 119.800 -0.180 0.000 2.172 225 Q HA -0.098 4.242 4.340 0.001 0.000 0.200 225 Q C 1.875 177.831 176.000 -0.073 0.000 0.964 225 Q CA 1.442 57.139 55.803 -0.177 0.000 0.855 225 Q CB -0.510 28.122 28.738 -0.177 0.000 0.918 225 Q HN 0.524 nan 8.270 nan 0.000 0.444 226 F N 1.849 121.733 119.950 -0.111 0.000 2.128 226 F HA -0.099 4.428 4.527 0.000 0.000 0.295 226 F C 2.355 178.067 175.800 -0.146 0.000 1.100 226 F CA 1.449 59.385 58.000 -0.106 0.000 1.260 226 F CB -0.017 38.899 39.000 -0.140 0.000 1.009 226 F HN 0.105 nan 8.300 nan 0.000 0.476 227 E N 1.025 121.199 120.200 -0.045 0.000 2.049 227 E HA -0.331 4.020 4.350 0.001 0.000 0.198 227 E C 2.404 178.859 176.600 -0.240 0.000 1.007 227 E CA 2.126 58.453 56.400 -0.121 0.000 0.809 227 E CB -0.331 29.330 29.700 -0.065 0.000 0.749 227 E HN 0.575 nan 8.360 nan 0.000 0.450 228 R N 0.090 120.409 120.500 -0.301 0.000 2.152 228 R HA -0.093 4.248 4.340 0.001 0.000 0.232 228 R C 2.035 177.903 176.300 -0.720 0.000 1.117 228 R CA 1.025 56.850 56.100 -0.458 0.000 0.981 228 R CB -0.214 29.785 30.300 -0.501 0.000 0.870 228 R HN -0.014 nan 8.270 nan 0.000 0.451 229 K N 0.935 120.984 120.400 -0.585 0.000 2.097 229 K HA -0.028 4.293 4.320 0.001 0.000 0.205 229 K C 1.526 177.924 176.600 -0.336 0.000 1.050 229 K CA 1.059 57.051 56.287 -0.492 0.000 0.938 229 K CB -0.278 32.006 32.500 -0.360 0.000 0.718 229 K HN 0.238 nan 8.250 nan 0.000 0.442 230 N N 0.537 119.006 118.700 -0.385 0.000 2.270 230 N HA -0.101 4.640 4.740 0.001 0.000 0.181 230 N C 1.536 177.021 175.510 -0.041 0.000 1.016 230 N CA 0.507 53.415 53.050 -0.236 0.000 0.870 230 N CB -0.316 38.001 38.487 -0.282 0.000 0.979 230 N HN 0.101 nan 8.380 nan 0.000 0.431 231 F N 0.818 120.666 119.950 -0.171 0.000 2.102 231 F HA -0.222 4.305 4.527 0.001 0.000 0.298 231 F C 1.766 177.712 175.800 0.244 0.000 1.105 231 F CA 1.350 59.361 58.000 0.017 0.000 1.239 231 F CB -0.340 38.636 39.000 -0.040 0.000 0.991 231 F HN -0.022 nan 8.300 nan 0.000 0.474 232 Y N 0.625 121.018 120.300 0.156 0.000 2.128 232 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 232 Y C 2.501 178.427 175.900 0.044 0.000 1.154 232 Y CA 1.101 59.218 58.100 0.030 0.000 1.149 232 Y CB -1.493 36.972 38.460 0.008 0.000 0.976 232 Y HN 0.103 nan 8.280 nan 0.000 0.505 233 L N -0.700 120.625 121.223 0.169 0.000 2.127 233 L HA -0.243 4.097 4.340 0.001 0.000 0.211 233 L C 2.263 179.158 176.870 0.042 0.000 1.089 233 L CA 0.985 55.871 54.840 0.076 0.000 0.757 233 L CB -0.665 41.398 42.059 0.007 0.000 0.899 233 L HN 0.218 nan 8.230 nan 0.000 0.434 234 L N -1.615 119.614 121.223 0.010 0.000 2.275 234 L HA -0.170 4.171 4.340 0.001 0.000 0.215 234 L C 1.735 178.494 176.870 -0.185 0.000 1.119 234 L CA 0.793 55.560 54.840 -0.121 0.000 0.790 234 L CB -0.301 41.619 42.059 -0.233 0.000 0.919 234 L HN 0.167 nan 8.230 nan 0.000 0.443 235 F N -0.413 119.431 119.950 -0.176 0.000 2.804 235 F HA 0.069 4.597 4.527 0.001 0.000 0.303 235 F C 1.917 177.668 175.800 -0.081 0.000 1.154 235 F CA 0.390 58.304 58.000 -0.143 0.000 1.401 235 F CB -0.382 38.522 39.000 -0.159 0.000 1.106 235 F HN -0.023 nan 8.300 nan 0.000 0.568 236 A N -0.872 121.981 122.820 0.054 0.000 2.348 236 A HA 0.249 4.570 4.320 0.001 0.000 0.224 236 A C 1.008 178.587 177.584 -0.008 0.000 1.227 236 A CA 0.163 52.217 52.037 0.029 0.000 0.885 236 A CB -0.437 18.581 19.000 0.029 0.000 0.933 236 A HN 0.168 nan 8.150 nan 0.000 0.506 237 S N -1.014 114.659 115.700 -0.046 0.000 2.608 237 S HA 0.435 4.906 4.470 0.001 0.000 0.291 237 S C 0.315 174.886 174.600 -0.048 0.000 1.146 237 S CA -0.398 57.771 58.200 -0.052 0.000 1.043 237 S CB 1.386 64.537 63.200 -0.081 0.000 1.037 237 S HN 0.319 nan 8.310 nan 0.000 0.520 238 E N 0.686 120.875 120.200 -0.017 0.000 2.208 238 E HA -0.114 4.236 4.350 0.001 0.000 0.193 238 E C 0.664 177.279 176.600 0.025 0.000 0.988 238 E CA 0.890 57.291 56.400 0.001 0.000 0.828 238 E CB -0.089 29.620 29.700 0.014 0.000 0.763 238 E HN 0.655 nan 8.360 nan 0.000 0.478 239 D N 0.739 121.165 120.400 0.043 0.000 2.178 239 D HA -0.184 4.456 4.640 0.001 0.000 0.201 239 D C 1.901 178.255 176.300 0.090 0.000 0.980 239 D CA 0.829 54.923 54.000 0.157 0.000 0.842 239 D CB -0.149 40.674 40.800 0.039 0.000 0.948 239 D HN 0.133 nan 8.370 nan 0.000 0.472 240 Q N 0.934 120.676 119.800 -0.095 0.000 2.079 240 Q HA -0.154 4.187 4.340 0.001 0.000 0.200 240 Q C 1.649 177.562 176.000 -0.146 0.000 0.974 240 Q CA 1.075 56.736 55.803 -0.236 0.000 0.840 240 Q CB 0.130 28.557 28.738 -0.519 0.000 0.898 240 Q HN 0.101 nan 8.270 nan 0.000 0.430 241 K N 0.774 121.123 120.400 -0.085 0.000 2.026 241 K HA -0.179 4.142 4.320 0.001 0.000 0.208 241 K C 2.031 178.633 176.600 0.003 0.000 1.048 241 K CA 1.617 57.885 56.287 -0.032 0.000 0.929 241 K CB -0.269 32.224 32.500 -0.012 0.000 0.713 241 K HN 0.237 nan 8.250 nan 0.000 0.439 242 E N 0.605 120.818 120.200 0.022 0.000 2.047 242 E HA -0.099 4.252 4.350 0.001 0.000 0.191 242 E C 2.021 178.626 176.600 0.008 0.000 0.987 242 E CA 1.721 58.121 56.400 -0.001 0.000 0.799 242 E CB -0.682 29.003 29.700 -0.026 0.000 0.752 242 E HN 0.266 nan 8.360 nan 0.000 0.449 243 G N 0.552 109.439 108.800 0.144 0.000 2.446 243 G HA2 -0.272 3.688 3.960 0.001 0.000 0.217 243 G HA3 -0.272 3.688 3.960 0.001 0.000 0.217 243 G C 1.668 176.645 174.900 0.128 0.000 1.168 243 G CA 1.287 46.517 45.100 0.216 0.000 0.771 243 G HN 0.295 nan 8.290 nan 0.000 0.551 244 M N 0.612 120.257 119.600 0.074 0.000 2.254 244 M HA 0.110 4.591 4.480 0.001 0.000 0.265 244 M C 3.020 179.415 176.300 0.158 0.000 1.066 244 M CA 1.043 56.408 55.300 0.109 0.000 1.123 244 M CB -0.157 32.471 32.600 0.047 0.000 1.388 244 M HN 0.321 nan 8.290 nan 0.000 0.425 245 A N 0.830 123.701 122.820 0.086 0.000 1.855 245 A HA -0.038 4.283 4.320 0.001 0.000 0.215 245 A C 2.418 180.035 177.584 0.055 0.000 1.191 245 A CA 1.916 53.989 52.037 0.060 0.000 0.613 245 A CB -1.025 17.988 19.000 0.021 0.000 0.829 245 A HN 0.456 nan 8.150 nan 0.000 0.442 246 A N -1.144 121.698 122.820 0.037 0.000 1.917 246 A HA -0.129 4.192 4.320 0.001 0.000 0.219 246 A C 2.062 179.685 177.584 0.064 0.000 1.182 246 A CA 1.824 53.869 52.037 0.013 0.000 0.633 246 A CB -0.799 18.177 19.000 -0.041 0.000 0.819 246 A HN 0.740 nan 8.150 nan 0.000 0.448 247 F N 0.594 120.539 119.950 -0.009 0.000 2.095 247 F HA -0.153 4.375 4.527 0.001 0.000 0.298 247 F C 1.860 177.665 175.800 0.007 0.000 1.104 247 F CA 1.901 59.906 58.000 0.008 0.000 1.232 247 F CB -0.282 38.734 39.000 0.027 0.000 0.987 247 F HN 0.147 nan 8.300 nan 0.000 0.475 248 L N -0.356 120.867 121.223 0.000 0.000 2.156 248 L HA -0.095 4.246 4.340 0.001 0.000 0.208 248 L C 1.599 178.402 176.870 -0.111 0.000 1.095 248 L CA 1.178 55.960 54.840 -0.097 0.000 0.770 248 L CB -0.594 41.493 42.059 0.046 0.000 0.914 248 L HN 0.106 nan 8.230 nan 0.000 0.439 249 E N 0.154 120.314 120.200 -0.067 0.000 2.437 249 E HA 0.018 4.368 4.350 0.001 0.000 0.189 249 E C -0.257 176.296 176.600 -0.079 0.000 1.054 249 E CA -0.186 56.178 56.400 -0.061 0.000 0.874 249 E CB 0.199 29.878 29.700 -0.035 0.000 1.011 249 E HN 0.184 nan 8.360 nan 0.000 0.474 250 K N 1.275 121.602 120.400 -0.123 0.000 3.311 250 K HA -0.272 4.048 4.320 0.001 0.000 0.270 250 K C -0.311 176.248 176.600 -0.068 0.000 0.927 250 K CA 0.673 56.891 56.287 -0.116 0.000 0.706 250 K CB -1.595 30.838 32.500 -0.111 0.000 1.418 250 K HN 0.306 nan 8.250 nan 0.000 0.459 251 R N -0.794 119.674 120.500 -0.053 0.000 2.836 251 R HA 0.445 4.786 4.340 0.001 0.000 0.269 251 R C -1.026 175.249 176.300 -0.043 0.000 1.010 251 R CA -1.402 54.671 56.100 -0.045 0.000 0.930 251 R CB 1.249 31.520 30.300 -0.048 0.000 1.218 251 R HN 0.023 nan 8.270 nan 0.000 0.473 252 K N 2.613 122.983 120.400 -0.051 0.000 2.339 252 K HA 0.229 4.549 4.320 0.001 0.000 0.286 252 K C -1.863 174.656 176.600 -0.136 0.000 1.050 252 K CA -1.588 54.659 56.287 -0.067 0.000 0.956 252 K CB 0.735 33.203 32.500 -0.053 0.000 0.990 252 K HN 0.441 nan 8.250 nan 0.000 0.475 253 P HA 0.055 nan 4.420 nan 0.000 0.272 253 P C -1.176 175.794 177.300 -0.550 0.000 1.230 253 P CA -0.186 62.640 63.100 -0.457 0.000 0.788 253 P CB 0.692 31.964 31.700 -0.714 0.000 0.949 254 R N 1.551 121.710 120.500 -0.569 0.000 2.487 254 R HA 0.361 4.701 4.340 0.001 0.000 0.288 254 R C -0.631 175.476 176.300 -0.322 0.000 1.394 254 R CA -0.504 55.380 56.100 -0.360 0.000 1.155 254 R CB -0.067 30.127 30.300 -0.178 0.000 1.156 254 R HN 0.249 nan 8.270 nan 0.000 0.553 255 F N 1.150 121.090 119.950 -0.017 0.000 2.406 255 F HA 0.229 4.756 4.527 0.001 0.000 0.327 255 F C 1.565 177.353 175.800 -0.019 0.000 1.153 255 F CA -0.055 57.931 58.000 -0.023 0.000 1.218 255 F CB 1.084 40.068 39.000 -0.027 0.000 1.215 255 F HN 0.414 nan 8.300 nan 0.000 0.570 256 Q N 0.485 120.399 119.800 0.190 0.000 2.171 256 Q HA 0.243 4.584 4.340 0.001 0.000 0.250 256 Q C 0.851 176.890 176.000 0.064 0.000 0.791 256 Q CA 0.458 56.317 55.803 0.093 0.000 0.950 256 Q CB 1.441 30.213 28.738 0.056 0.000 1.151 256 Q HN 1.062 nan 8.270 nan 0.000 0.480 257 G N 2.344 111.179 108.800 0.058 0.000 2.145 257 G HA2 -0.214 3.746 3.960 0.001 0.000 0.176 257 G HA3 -0.214 3.746 3.960 0.001 0.000 0.176 257 G C -0.138 174.763 174.900 0.001 0.000 1.013 257 G CA 0.475 45.582 45.100 0.011 0.000 0.689 257 G HN 0.275 nan 8.290 nan 0.000 0.506 258 K N 0.000 120.404 120.400 0.007 0.000 2.780 258 K HA 0.000 4.321 4.320 0.001 0.000 0.191 258 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 258 K CB 0.000 32.504 32.500 0.007 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543