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 1qok_1_A DATA FIRST_RESID 27 DATA SEQUENCE QVKLQQSGAE LVRSGTSVKL ScTASGFNIK DSYMHWLRQG PEQGLEWIGW DATA SEQUENCE IDPENGDTEY APKFQGKATF TTDTSSNTAY LQLSSLTSED TAVYYcNEGT DATA SEQUENCE PTGPYYFDYW GQGTTVTVSS GXXXXXXXXX XXXXXENVLT QSPAIMSASP DATA SEQUENCE GEKVTITcSA SSSVSYMHWF QQKPGTSPKL WIYSTSNLAS GVPARFSGSG DATA SEQUENCE SGTSYSLTIS RMEAEDAATY YcQQRSSYPL TFGAGTKLEL K 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 27 Q HA 0.000 nan 4.340 nan 0.000 0.214 27 Q C 0.000 175.918 176.000 -0.136 0.000 1.003 27 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 27 Q CB 0.000 28.709 28.738 -0.049 0.000 1.108 28 V N 2.177 121.943 119.914 -0.247 0.000 2.509 28 V HA 0.495 4.620 4.120 0.009 0.000 0.284 28 V C -0.252 175.666 176.094 -0.295 0.000 1.047 28 V CA -0.107 61.950 62.300 -0.405 0.000 0.952 28 V CB 1.274 32.465 31.823 -1.052 0.000 0.988 28 V HN 0.573 nan 8.190 nan 0.000 0.469 29 K N 4.713 124.992 120.400 -0.200 0.000 2.501 29 K HA 0.625 4.950 4.320 0.009 0.000 0.252 29 K C -1.651 174.906 176.600 -0.071 0.000 0.934 29 K CA -0.662 55.568 56.287 -0.096 0.000 0.797 29 K CB 2.453 34.925 32.500 -0.045 0.000 1.270 29 K HN 0.474 nan 8.250 nan 0.000 0.431 30 L N 2.988 124.197 121.223 -0.023 0.000 2.316 30 L HA 0.386 4.732 4.340 0.009 0.000 0.280 30 L C -0.488 176.395 176.870 0.021 0.000 1.006 30 L CA -0.606 54.228 54.840 -0.011 0.000 0.836 30 L CB 1.629 43.681 42.059 -0.011 0.000 1.221 30 L HN 0.518 nan 8.230 nan 0.000 0.418 31 Q N 3.328 123.136 119.800 0.014 0.000 2.325 31 Q HA 0.346 4.691 4.340 0.009 0.000 0.262 31 Q C -0.912 175.115 176.000 0.045 0.000 0.968 31 Q CA -0.469 55.354 55.803 0.034 0.000 0.877 31 Q CB 1.833 30.585 28.738 0.024 0.000 1.253 31 Q HN 0.566 nan 8.270 nan 0.000 0.448 32 Q N 0.738 120.581 119.800 0.071 0.000 2.193 32 Q HA 0.360 4.705 4.340 0.009 0.000 0.246 32 Q C -0.187 175.865 176.000 0.087 0.000 0.959 32 Q CA -0.603 55.259 55.803 0.099 0.000 0.904 32 Q CB 1.574 30.390 28.738 0.131 0.000 1.238 32 Q HN 0.735 nan 8.270 nan 0.000 0.469 33 S N -0.359 115.401 115.700 0.101 0.000 2.614 33 S HA 0.459 4.934 4.470 0.009 0.000 0.265 33 S C 0.480 175.119 174.600 0.064 0.000 1.303 33 S CA -0.582 57.666 58.200 0.079 0.000 1.000 33 S CB 0.745 63.998 63.200 0.087 0.000 0.935 33 S HN 0.702 nan 8.310 nan 0.000 0.551 34 G N -0.079 108.750 108.800 0.048 0.000 2.651 34 G HA2 0.501 4.466 3.960 0.009 0.000 0.260 34 G HA3 0.501 4.466 3.960 0.009 0.000 0.260 34 G C 0.330 175.250 174.900 0.032 0.000 1.216 34 G CA -0.530 44.593 45.100 0.038 0.000 0.913 34 G HN 1.270 nan 8.290 nan 0.000 0.535 35 A N -0.273 122.563 122.820 0.027 0.000 2.583 35 A HA 0.400 4.725 4.320 0.009 0.000 0.231 35 A C 0.327 177.920 177.584 0.017 0.000 1.065 35 A CA 0.489 52.540 52.037 0.023 0.000 0.760 35 A CB 0.139 19.151 19.000 0.021 0.000 1.001 35 A HN 0.541 nan 8.150 nan 0.000 0.509 36 E N 0.698 120.906 120.200 0.013 0.000 2.256 36 E HA 0.400 4.756 4.350 0.009 0.000 0.268 36 E C -1.434 175.169 176.600 0.004 0.000 0.877 36 E CA -0.467 55.933 56.400 0.001 0.000 0.757 36 E CB 2.059 31.747 29.700 -0.018 0.000 1.183 36 E HN 0.576 nan 8.360 nan 0.000 0.418 37 L N 3.685 124.909 121.223 0.001 0.000 2.298 37 L HA 0.494 4.840 4.340 0.009 0.000 0.284 37 L C -0.658 176.210 176.870 -0.003 0.000 1.013 37 L CA -0.804 54.038 54.840 0.004 0.000 0.824 37 L CB 1.095 43.157 42.059 0.005 0.000 1.221 37 L HN 0.381 nan 8.230 nan 0.000 0.418 38 V N 2.210 122.122 119.914 -0.004 0.000 3.130 38 V HA 0.633 4.759 4.120 0.009 0.000 0.310 38 V C -0.724 175.366 176.094 -0.006 0.000 1.158 38 V CA -1.105 61.188 62.300 -0.011 0.000 1.029 38 V CB 2.002 33.811 31.823 -0.022 0.000 1.057 38 V HN 0.862 nan 8.190 nan 0.000 0.436 39 R N 1.382 121.876 120.500 -0.010 0.000 2.428 39 R HA 0.542 4.888 4.340 0.009 0.000 0.294 39 R C 0.401 176.695 176.300 -0.009 0.000 1.000 39 R CA -0.035 56.060 56.100 -0.007 0.000 0.960 39 R CB 1.594 31.889 30.300 -0.009 0.000 1.076 39 R HN 1.114 nan 8.270 nan 0.000 0.475 40 S N 1.627 117.324 115.700 -0.005 0.000 2.561 40 S HA 0.129 4.604 4.470 0.009 0.000 0.294 40 S C 1.111 175.704 174.600 -0.013 0.000 1.294 40 S CA 1.560 59.757 58.200 -0.006 0.000 1.055 40 S CB 0.222 63.420 63.200 -0.002 0.000 0.819 40 S HN 0.897 nan 8.310 nan 0.000 0.503 41 G N 2.857 111.647 108.800 -0.016 0.000 2.258 41 G HA2 -0.251 3.714 3.960 0.009 0.000 0.233 41 G HA3 -0.251 3.714 3.960 0.009 0.000 0.233 41 G C 0.348 175.230 174.900 -0.029 0.000 1.006 41 G CA 0.593 45.680 45.100 -0.022 0.000 0.620 41 G HN 1.447 nan 8.290 nan 0.000 0.511 42 T N -0.794 113.741 114.554 -0.031 0.000 2.852 42 T HA 0.729 5.085 4.350 0.009 0.000 0.281 42 T C 0.246 174.916 174.700 -0.051 0.000 0.993 42 T CA 0.404 62.480 62.100 -0.039 0.000 0.933 42 T CB 1.885 70.731 68.868 -0.037 0.000 1.187 42 T HN 0.653 nan 8.240 nan 0.000 0.559 43 S N -0.162 115.502 115.700 -0.061 0.000 2.566 43 S HA 0.760 5.235 4.470 0.009 0.000 0.298 43 S C -0.411 174.137 174.600 -0.088 0.000 1.083 43 S CA -0.817 57.334 58.200 -0.080 0.000 0.978 43 S CB 1.546 64.697 63.200 -0.081 0.000 1.073 43 S HN 0.909 nan 8.310 nan 0.000 0.491 44 V N -0.076 119.769 119.914 -0.115 0.000 3.102 44 V HA 0.753 4.879 4.120 0.009 0.000 0.312 44 V C -0.835 175.178 176.094 -0.135 0.000 1.135 44 V CA -1.079 61.151 62.300 -0.117 0.000 1.022 44 V CB 1.874 33.612 31.823 -0.141 0.000 1.056 44 V HN 0.845 nan 8.190 nan 0.000 0.436 45 K N 1.651 121.988 120.400 -0.104 0.000 2.578 45 K HA 0.719 5.045 4.320 0.009 0.000 0.250 45 K C -1.608 174.972 176.600 -0.033 0.000 0.955 45 K CA -0.603 55.633 56.287 -0.085 0.000 0.825 45 K CB 1.578 34.038 32.500 -0.067 0.000 1.151 45 K HN 0.804 nan 8.250 nan 0.000 0.432 46 L N 2.150 123.332 121.223 -0.069 0.000 2.352 46 L HA 0.590 4.935 4.340 0.009 0.000 0.269 46 L C 0.118 177.069 176.870 0.135 0.000 1.034 46 L CA -0.930 53.915 54.840 0.008 0.000 0.806 46 L CB 1.821 43.848 42.059 -0.053 0.000 1.244 46 L HN 0.746 nan 8.230 nan 0.000 0.447 47 S N -0.446 115.375 115.700 0.202 0.000 2.632 47 S HA 0.703 5.179 4.470 0.009 0.000 0.289 47 S C -1.024 173.706 174.600 0.217 0.000 1.115 47 S CA -0.808 57.482 58.200 0.150 0.000 0.889 47 S CB 2.051 65.294 63.200 0.071 0.000 1.116 47 S HN 0.783 nan 8.310 nan 0.000 0.486 48 c N 2.127 120.786 118.600 0.098 0.000 2.705 48 c HA 0.731 5.307 4.570 0.009 0.000 0.369 48 c C -0.819 173.236 174.090 -0.057 0.000 1.069 48 c CA 0.032 56.382 56.329 0.035 0.000 1.260 48 c CB 0.073 42.540 42.510 -0.072 0.000 1.764 48 c HN 0.976 nan 8.230 nan 0.000 0.469 49 T N 5.042 119.572 114.554 -0.040 0.000 2.797 49 T HA 0.727 5.082 4.350 0.009 0.000 0.279 49 T C 0.194 174.876 174.700 -0.029 0.000 0.991 49 T CA -0.106 61.966 62.100 -0.046 0.000 0.979 49 T CB 1.574 70.425 68.868 -0.030 0.000 0.943 49 T HN 1.127 nan 8.240 nan 0.000 0.444 50 A N 2.373 125.180 122.820 -0.022 0.000 2.293 50 A HA 0.800 5.126 4.320 0.009 0.000 0.302 50 A C 0.219 177.795 177.584 -0.013 0.000 1.119 50 A CA -0.647 51.389 52.037 -0.001 0.000 0.823 50 A CB 0.876 19.920 19.000 0.074 0.000 1.097 50 A HN 0.707 nan 8.150 nan 0.000 0.491 51 S N 0.153 115.838 115.700 -0.026 0.000 2.571 51 S HA 0.560 5.035 4.470 0.009 0.000 0.284 51 S C 0.529 175.098 174.600 -0.051 0.000 1.128 51 S CA 0.611 58.789 58.200 -0.037 0.000 0.970 51 S CB 0.890 64.067 63.200 -0.039 0.000 1.039 51 S HN 2.618 nan 8.310 nan 0.000 0.485 52 G N 2.574 111.347 108.800 -0.044 0.000 2.155 52 G HA2 -0.209 3.757 3.960 0.009 0.000 0.257 52 G HA3 -0.209 3.757 3.960 0.009 0.000 0.257 52 G C -0.245 174.657 174.900 0.003 0.000 0.983 52 G CA 0.679 45.749 45.100 -0.050 0.000 0.676 52 G HN 1.292 nan 8.290 nan 0.000 0.528 53 F N 0.249 120.094 119.950 -0.175 0.000 2.635 53 F HA 0.526 5.059 4.527 0.009 0.000 0.314 53 F C -0.912 174.821 175.800 -0.112 0.000 1.119 53 F CA -1.385 56.514 58.000 -0.169 0.000 1.000 53 F CB 1.222 40.080 39.000 -0.238 0.000 1.278 53 F HN 0.031 nan 8.300 nan 0.000 0.446 54 N N 6.402 124.566 118.700 -0.894 0.000 2.439 54 N HA 0.272 5.018 4.740 0.009 0.000 0.249 54 N C 1.586 176.636 175.510 -0.766 0.000 1.003 54 N CA -0.271 52.415 53.050 -0.607 0.000 0.942 54 N CB 0.952 39.179 38.487 -0.433 0.000 1.115 54 N HN 0.826 nan 8.380 nan 0.000 0.505 55 I N 1.727 122.104 120.570 -0.321 0.000 2.502 55 I HA -0.211 3.964 4.170 0.009 0.000 0.258 55 I C 1.946 177.961 176.117 -0.168 0.000 1.172 55 I CA 1.191 62.419 61.300 -0.119 0.000 1.430 55 I CB -0.077 37.910 38.000 -0.022 0.000 1.086 55 I HN 0.472 nan 8.210 nan 0.000 0.440 56 K N 1.029 121.296 120.400 -0.222 0.000 2.280 56 K HA -0.154 4.171 4.320 0.009 0.000 0.202 56 K C 1.073 177.532 176.600 -0.235 0.000 1.047 56 K CA 1.384 57.554 56.287 -0.196 0.000 0.942 56 K CB -0.057 32.347 32.500 -0.161 0.000 0.739 56 K HN 0.412 nan 8.250 nan 0.000 0.457 57 D N -0.088 120.132 120.400 -0.301 0.000 2.363 57 D HA -0.010 4.635 4.640 0.009 0.000 0.226 57 D C 0.560 176.810 176.300 -0.082 0.000 1.020 57 D CA 0.393 54.260 54.000 -0.221 0.000 0.892 57 D CB 0.581 41.187 40.800 -0.323 0.000 0.900 57 D HN 0.028 nan 8.370 nan 0.000 0.531 58 S N -1.836 113.791 115.700 -0.122 0.000 3.211 58 S HA 0.404 4.879 4.470 0.009 0.000 0.320 58 S C -1.925 172.394 174.600 -0.470 0.000 1.225 58 S CA -0.675 57.450 58.200 -0.125 0.000 1.044 58 S CB 0.124 63.487 63.200 0.272 0.000 1.410 58 S HN -0.090 nan 8.310 nan 0.000 0.640 59 Y N 1.225 121.482 120.300 -0.072 0.000 2.376 59 Y HA 0.667 5.222 4.550 0.009 0.000 0.340 59 Y C -0.105 175.702 175.900 -0.154 0.000 0.965 59 Y CA -0.705 57.265 58.100 -0.217 0.000 1.078 59 Y CB 1.634 39.736 38.460 -0.596 0.000 1.193 59 Y HN 0.534 nan 8.280 nan 0.000 0.452 60 M N 3.889 123.452 119.600 -0.062 0.000 2.105 60 M HA 0.332 4.818 4.480 0.009 0.000 0.350 60 M C -1.411 174.676 176.300 -0.355 0.000 1.308 60 M CA -0.230 54.964 55.300 -0.177 0.000 1.108 60 M CB -0.307 32.178 32.600 -0.192 0.000 1.622 60 M HN 0.596 nan 8.290 nan 0.000 0.468 61 H N 3.348 122.244 119.070 -0.289 0.000 2.472 61 H HA 0.533 5.095 4.556 0.009 0.000 0.335 61 H C -1.580 173.408 175.328 -0.567 0.000 1.136 61 H CA 0.416 56.303 56.048 -0.267 0.000 1.264 61 H CB 0.858 30.600 29.762 -0.034 0.000 1.486 61 H HN 0.748 nan 8.280 nan 0.000 0.517 62 W N 2.878 123.995 121.300 -0.304 0.000 2.683 62 W HA 0.528 5.194 4.660 0.010 0.000 0.329 62 W C -1.298 175.115 176.519 -0.176 0.000 1.037 62 W CA -0.464 56.764 57.345 -0.195 0.000 1.232 62 W CB 1.051 30.417 29.460 -0.156 0.000 1.390 62 W HN 0.292 nan 8.180 nan 0.000 0.465 63 L N 2.837 124.172 121.223 0.187 0.000 2.277 63 L HA 0.702 5.048 4.340 0.009 0.000 0.254 63 L C -0.281 176.661 176.870 0.120 0.000 1.044 63 L CA -1.314 53.606 54.840 0.133 0.000 0.842 63 L CB 1.827 43.996 42.059 0.184 0.000 1.422 63 L HN 0.325 nan 8.230 nan 0.000 0.422 64 R N 1.175 121.662 120.500 -0.021 0.000 2.604 64 R HA 0.469 4.814 4.340 0.009 0.000 0.281 64 R C -1.748 174.474 176.300 -0.130 0.000 1.020 64 R CA -0.575 55.375 56.100 -0.250 0.000 0.899 64 R CB 2.005 31.978 30.300 -0.544 0.000 1.205 64 R HN 0.762 nan 8.270 nan 0.000 0.450 65 Q N 2.699 122.425 119.800 -0.123 0.000 2.381 65 Q HA 0.387 4.732 4.340 0.009 0.000 0.263 65 Q C -0.364 175.589 176.000 -0.079 0.000 1.030 65 Q CA -0.556 55.205 55.803 -0.071 0.000 0.772 65 Q CB 1.649 30.404 28.738 0.028 0.000 1.232 65 Q HN 0.887 nan 8.270 nan 0.000 0.476 66 G N 3.290 112.060 108.800 -0.049 0.000 2.683 66 G HA2 0.132 4.097 3.960 0.009 0.000 0.260 66 G HA3 0.132 4.097 3.960 0.009 0.000 0.260 66 G C -1.512 173.388 174.900 0.000 0.000 1.238 66 G CA -0.826 44.263 45.100 -0.017 0.000 0.934 66 G HN 0.606 nan 8.290 nan 0.000 0.534 67 P HA -0.105 nan 4.420 nan 0.000 0.217 67 P C 0.904 178.219 177.300 0.025 0.000 1.150 67 P CA 1.426 64.537 63.100 0.019 0.000 0.832 67 P CB 0.138 31.851 31.700 0.022 0.000 0.787 68 E N -0.208 120.010 120.200 0.031 0.000 2.472 68 E HA -0.122 4.233 4.350 0.009 0.000 0.200 68 E C 0.674 177.305 176.600 0.050 0.000 1.046 68 E CA 0.340 56.763 56.400 0.040 0.000 0.871 68 E CB -0.766 28.961 29.700 0.045 0.000 0.806 68 E HN 0.123 nan 8.360 nan 0.000 0.533 69 Q N -1.827 117.999 119.800 0.043 0.000 2.493 69 Q HA -0.120 4.226 4.340 0.009 0.000 0.260 69 Q C 0.278 176.322 176.000 0.073 0.000 0.905 69 Q CA 1.234 57.070 55.803 0.055 0.000 1.140 69 Q CB -2.442 26.344 28.738 0.079 0.000 1.435 69 Q HN 0.451 nan 8.270 nan 0.000 0.581 70 G N 0.481 109.308 108.800 0.045 0.000 2.377 70 G HA2 0.596 4.562 3.960 0.009 0.000 0.299 70 G HA3 0.596 4.562 3.960 0.009 0.000 0.299 70 G C -0.095 174.749 174.900 -0.093 0.000 1.150 70 G CA -0.677 44.445 45.100 0.038 0.000 0.847 70 G HN 0.061 nan 8.290 nan 0.000 0.501 71 L N 1.646 122.704 121.223 -0.275 0.000 2.292 71 L HA 0.375 4.720 4.340 0.009 0.000 0.284 71 L C 0.313 177.105 176.870 -0.131 0.000 1.065 71 L CA -0.207 54.367 54.840 -0.443 0.000 0.806 71 L CB 1.213 42.518 42.059 -1.257 0.000 1.175 71 L HN 0.494 nan 8.230 nan 0.000 0.431 72 E N 2.140 122.352 120.200 0.020 0.000 2.222 72 E HA 0.171 4.526 4.350 0.009 0.000 0.267 72 E C -1.569 175.215 176.600 0.306 0.000 0.884 72 E CA -0.773 55.775 56.400 0.247 0.000 0.764 72 E CB 2.287 32.173 29.700 0.310 0.000 1.169 72 E HN 0.408 nan 8.360 nan 0.000 0.413 73 W N 4.050 125.494 121.300 0.240 0.000 2.315 73 W HA 0.297 4.962 4.660 0.008 0.000 0.316 73 W C -0.005 176.580 176.519 0.110 0.000 1.211 73 W CA -0.096 57.376 57.345 0.211 0.000 1.201 73 W CB 0.522 30.145 29.460 0.272 0.000 1.184 73 W HN 0.615 nan 8.180 nan 0.000 0.544 74 I N 3.990 124.273 120.570 -0.479 0.000 3.172 74 I HA 0.397 4.572 4.170 0.009 0.000 0.278 74 I C 1.281 177.032 176.117 -0.611 0.000 1.174 74 I CA 0.818 61.755 61.300 -0.604 0.000 1.445 74 I CB -0.152 37.539 38.000 -0.514 0.000 1.175 74 I HN 0.618 nan 8.210 nan 0.000 0.447 75 G N 0.161 108.143 108.800 -1.362 0.000 2.362 75 G HA2 0.093 4.059 3.960 0.009 0.000 0.288 75 G HA3 0.093 4.059 3.960 0.009 0.000 0.288 75 G C -2.204 172.104 174.900 -0.987 0.000 1.305 75 G CA -0.506 43.702 45.100 -1.487 0.000 0.910 75 G HN 0.200 nan 8.290 nan 0.000 0.518 76 W N -0.993 119.884 121.300 -0.706 0.000 3.029 76 W HA 0.830 5.496 4.660 0.009 0.000 0.339 76 W C -1.580 174.625 176.519 -0.523 0.000 1.198 76 W CA -1.480 55.430 57.345 -0.726 0.000 1.148 76 W CB 1.531 30.600 29.460 -0.652 0.000 1.451 76 W HN 0.827 nan 8.180 nan 0.000 0.564 77 I N 1.943 122.591 120.570 0.129 0.000 2.686 77 I HA 0.242 4.418 4.170 0.009 0.000 0.295 77 I C -1.206 175.147 176.117 0.394 0.000 1.114 77 I CA -0.471 60.996 61.300 0.279 0.000 1.038 77 I CB 2.115 40.187 38.000 0.120 0.000 1.238 77 I HN 0.376 nan 8.210 nan 0.000 0.420 78 D N 8.729 129.391 120.400 0.437 0.000 2.411 78 D HA 0.329 4.974 4.640 0.009 0.000 0.225 78 D C -1.970 174.356 176.300 0.043 0.000 1.156 78 D CA -2.366 51.703 54.000 0.114 0.000 0.874 78 D CB 1.680 42.605 40.800 0.210 0.000 1.034 78 D HN 0.266 nan 8.370 nan 0.000 0.502 79 P HA -0.096 nan 4.420 nan 0.000 0.226 79 P C 0.967 178.252 177.300 -0.025 0.000 1.146 79 P CA 0.603 63.696 63.100 -0.012 0.000 0.773 79 P CB 0.428 32.100 31.700 -0.046 0.000 0.772 80 E N 0.225 120.390 120.200 -0.059 0.000 2.086 80 E HA -0.099 4.256 4.350 0.009 0.000 0.190 80 E C 0.841 177.442 176.600 0.001 0.000 0.975 80 E CA 1.082 57.455 56.400 -0.046 0.000 0.813 80 E CB 0.033 29.683 29.700 -0.083 0.000 0.768 80 E HN 0.279 nan 8.360 nan 0.000 0.457 81 N N -1.567 117.151 118.700 0.031 0.000 2.160 81 N HA 0.099 4.844 4.740 0.009 0.000 0.226 81 N C 0.841 176.405 175.510 0.089 0.000 1.256 81 N CA 0.672 53.757 53.050 0.059 0.000 0.890 81 N CB 0.670 39.200 38.487 0.071 0.000 1.116 81 N HN 0.150 nan 8.380 nan 0.000 0.517 82 G N 0.174 109.036 108.800 0.103 0.000 2.153 82 G HA2 -0.278 3.688 3.960 0.009 0.000 0.252 82 G HA3 -0.278 3.688 3.960 0.009 0.000 0.252 82 G C -0.779 174.219 174.900 0.162 0.000 0.994 82 G CA 0.316 45.494 45.100 0.129 0.000 0.698 82 G HN 0.456 nan 8.290 nan 0.000 0.521 83 D N 0.878 121.411 120.400 0.221 0.000 2.382 83 D HA 0.539 5.184 4.640 0.009 0.000 0.245 83 D C 1.048 177.482 176.300 0.223 0.000 1.120 83 D CA 1.295 55.446 54.000 0.252 0.000 0.890 83 D CB 1.161 42.202 40.800 0.401 0.000 1.201 83 D HN 0.539 nan 8.370 nan 0.000 0.433 84 T N -1.298 113.217 114.554 -0.065 0.000 2.906 84 T HA 0.689 5.045 4.350 0.009 0.000 0.295 84 T C -0.776 173.422 174.700 -0.837 0.000 1.075 84 T CA -1.013 60.856 62.100 -0.385 0.000 1.005 84 T CB 2.369 71.123 68.868 -0.190 0.000 1.136 84 T HN 0.142 nan 8.240 nan 0.000 0.498 85 E N 0.578 120.022 120.200 -1.259 0.000 2.281 85 E HA 0.488 4.843 4.350 0.009 0.000 0.266 85 E C -2.192 173.941 176.600 -0.778 0.000 0.893 85 E CA -0.576 55.171 56.400 -1.089 0.000 0.798 85 E CB 0.939 29.555 29.700 -1.807 0.000 1.245 85 E HN 0.671 nan 8.360 nan 0.000 0.410 86 Y N 1.896 122.035 120.300 -0.270 0.000 2.360 86 Y HA 0.697 5.252 4.550 0.009 0.000 0.337 86 Y C 0.727 176.631 175.900 0.007 0.000 1.039 86 Y CA -0.895 57.103 58.100 -0.171 0.000 1.109 86 Y CB 2.020 40.373 38.460 -0.180 0.000 1.201 86 Y HN 0.645 nan 8.280 nan 0.000 0.458 87 A N 4.392 127.369 122.820 0.262 0.000 2.483 87 A HA 0.211 4.536 4.320 0.009 0.000 0.238 87 A C -1.711 176.075 177.584 0.337 0.000 1.070 87 A CA -1.072 51.252 52.037 0.477 0.000 0.770 87 A CB -0.045 19.345 19.000 0.650 0.000 1.008 87 A HN 0.668 nan 8.150 nan 0.000 0.497 88 P HA -0.169 nan 4.420 nan 0.000 0.216 88 P C 1.393 178.730 177.300 0.061 0.000 1.150 88 P CA 1.606 64.786 63.100 0.135 0.000 0.837 88 P CB 0.124 31.890 31.700 0.110 0.000 0.786 89 K N -1.049 119.377 120.400 0.043 0.000 2.280 89 K HA -0.098 4.228 4.320 0.009 0.000 0.202 89 K C 0.933 177.271 176.600 -0.436 0.000 1.047 89 K CA 1.239 57.394 56.287 -0.220 0.000 0.942 89 K CB -0.352 31.953 32.500 -0.326 0.000 0.739 89 K HN 0.108 nan 8.250 nan 0.000 0.457 90 F N 0.736 120.707 119.950 0.036 0.000 2.678 90 F HA 0.197 4.729 4.527 0.009 0.000 0.305 90 F C 0.555 176.274 175.800 -0.135 0.000 1.090 90 F CA -0.484 57.505 58.000 -0.018 0.000 1.272 90 F CB 0.256 39.277 39.000 0.034 0.000 1.060 90 F HN -0.008 nan 8.300 nan 0.000 0.576 91 Q N 0.802 120.596 119.800 -0.009 0.000 2.255 91 Q HA 0.332 4.677 4.340 0.009 0.000 0.280 91 Q C 1.205 177.071 176.000 -0.223 0.000 1.068 91 Q CA 1.199 56.888 55.803 -0.190 0.000 0.911 91 Q CB 0.343 29.024 28.738 -0.095 0.000 1.157 91 Q HN 0.605 nan 8.270 nan 0.000 0.380 92 G N 4.131 112.724 108.800 -0.346 0.000 2.399 92 G HA2 -0.328 3.637 3.960 0.009 0.000 0.216 92 G HA3 -0.328 3.637 3.960 0.009 0.000 0.216 92 G C 0.876 175.645 174.900 -0.219 0.000 1.096 92 G CA 0.355 45.303 45.100 -0.253 0.000 0.650 92 G HN 0.629 nan 8.290 nan 0.000 0.512 93 K N 1.188 121.489 120.400 -0.165 0.000 2.116 93 K HA 0.577 4.903 4.320 0.009 0.000 0.203 93 K C 1.387 177.914 176.600 -0.121 0.000 1.052 93 K CA 1.278 57.508 56.287 -0.094 0.000 0.952 93 K CB -0.064 32.437 32.500 0.001 0.000 0.729 93 K HN 0.774 nan 8.250 nan 0.000 0.446 94 A N 0.111 122.820 122.820 -0.184 0.000 2.320 94 A HA 0.545 4.870 4.320 0.009 0.000 0.334 94 A C -0.915 176.384 177.584 -0.474 0.000 1.147 94 A CA -0.462 51.410 52.037 -0.274 0.000 0.820 94 A CB 1.613 20.487 19.000 -0.210 0.000 1.218 94 A HN 0.134 nan 8.150 nan 0.000 0.482 95 T N 1.812 116.137 114.554 -0.382 0.000 3.011 95 T HA 0.538 4.893 4.350 0.009 0.000 0.303 95 T C -1.340 173.260 174.700 -0.167 0.000 0.997 95 T CA -0.053 61.880 62.100 -0.278 0.000 1.007 95 T CB 0.197 68.953 68.868 -0.186 0.000 1.017 95 T HN 0.343 nan 8.240 nan 0.000 0.443 96 F N 2.596 122.636 119.950 0.151 0.000 2.422 96 F HA 0.746 5.279 4.527 0.009 0.000 0.333 96 F C 1.132 176.984 175.800 0.088 0.000 1.095 96 F CA -0.869 57.150 58.000 0.031 0.000 1.038 96 F CB 1.571 40.566 39.000 -0.008 0.000 1.156 96 F HN 0.541 nan 8.300 nan 0.000 0.483 97 T N -1.779 112.971 114.554 0.327 0.000 2.843 97 T HA 0.855 5.211 4.350 0.009 0.000 0.302 97 T C -0.628 174.276 174.700 0.339 0.000 1.232 97 T CA -0.858 61.403 62.100 0.269 0.000 1.009 97 T CB 1.948 70.929 68.868 0.188 0.000 1.254 97 T HN 0.696 nan 8.240 nan 0.000 0.504 98 T N -1.554 113.170 114.554 0.283 0.000 2.841 98 T HA 0.736 5.091 4.350 0.009 0.000 0.296 98 T C -1.728 173.119 174.700 0.245 0.000 1.166 98 T CA -0.716 61.526 62.100 0.237 0.000 1.007 98 T CB 2.057 71.003 68.868 0.130 0.000 1.253 98 T HN 0.743 nan 8.240 nan 0.000 0.511 99 D N 0.498 121.013 120.400 0.191 0.000 2.429 99 D HA 0.283 4.929 4.640 0.009 0.000 0.255 99 D C 1.397 177.743 176.300 0.076 0.000 1.257 99 D CA -0.205 53.896 54.000 0.169 0.000 0.890 99 D CB 0.759 41.726 40.800 0.279 0.000 1.267 99 D HN 0.668 nan 8.370 nan 0.000 0.521 100 T N -1.177 113.404 114.554 0.046 0.000 2.849 100 T HA -0.163 4.193 4.350 0.009 0.000 0.270 100 T C 1.794 176.493 174.700 -0.000 0.000 1.066 100 T CA 1.270 63.373 62.100 0.006 0.000 1.130 100 T CB -0.129 68.734 68.868 -0.008 0.000 0.864 100 T HN 0.156 nan 8.240 nan 0.000 0.481 101 S N 2.251 117.962 115.700 0.018 0.000 2.383 101 S HA -0.101 4.374 4.470 0.009 0.000 0.229 101 S C 2.317 176.924 174.600 0.011 0.000 1.030 101 S CA 1.468 59.676 58.200 0.013 0.000 1.002 101 S CB -0.427 62.788 63.200 0.024 0.000 0.829 101 S HN 0.872 nan 8.310 nan 0.000 0.467 102 S N 0.405 116.120 115.700 0.025 0.000 2.540 102 S HA 0.247 4.722 4.470 0.009 0.000 0.218 102 S C 0.431 175.027 174.600 -0.006 0.000 0.977 102 S CA -0.066 58.145 58.200 0.019 0.000 0.918 102 S CB -0.283 62.947 63.200 0.050 0.000 0.806 102 S HN 0.350 nan 8.310 nan 0.000 0.496 103 N N 1.300 119.990 118.700 -0.017 0.000 2.726 103 N HA -0.133 4.612 4.740 0.009 0.000 0.253 103 N C -1.325 174.153 175.510 -0.053 0.000 1.059 103 N CA 1.023 54.050 53.050 -0.040 0.000 0.701 103 N CB -1.619 36.840 38.487 -0.047 0.000 0.899 103 N HN 0.552 nan 8.380 nan 0.000 0.548 104 T N -0.139 114.370 114.554 -0.075 0.000 2.912 104 T HA 0.823 5.179 4.350 0.009 0.000 0.299 104 T C -0.415 174.130 174.700 -0.259 0.000 1.052 104 T CA -0.002 61.985 62.100 -0.188 0.000 0.996 104 T CB 1.852 70.561 68.868 -0.264 0.000 1.070 104 T HN 0.438 nan 8.240 nan 0.000 0.465 105 A N 2.266 124.942 122.820 -0.240 0.000 2.340 105 A HA 0.863 5.189 4.320 0.009 0.000 0.331 105 A C -1.686 175.831 177.584 -0.112 0.000 1.140 105 A CA -0.630 51.385 52.037 -0.037 0.000 0.801 105 A CB 0.746 19.853 19.000 0.179 0.000 1.234 105 A HN 0.774 nan 8.150 nan 0.000 0.469 106 Y N 0.335 120.807 120.300 0.286 0.000 2.485 106 Y HA 0.606 5.162 4.550 0.010 0.000 0.345 106 Y C -0.363 175.435 175.900 -0.171 0.000 0.998 106 Y CA -0.868 57.288 58.100 0.093 0.000 1.059 106 Y CB 2.184 40.664 38.460 0.033 0.000 1.234 106 Y HN 0.603 nan 8.280 nan 0.000 0.461 107 L N 3.346 124.332 121.223 -0.395 0.000 2.349 107 L HA 0.532 4.878 4.340 0.009 0.000 0.278 107 L C -1.021 175.630 176.870 -0.364 0.000 0.996 107 L CA -0.589 53.827 54.840 -0.705 0.000 0.825 107 L CB 1.744 42.840 42.059 -1.605 0.000 1.243 107 L HN 0.737 nan 8.230 nan 0.000 0.412 108 Q N 4.614 124.263 119.800 -0.252 0.000 2.348 108 Q HA 0.635 4.980 4.340 0.009 0.000 0.265 108 Q C -1.760 174.111 176.000 -0.215 0.000 0.998 108 Q CA -0.494 55.188 55.803 -0.203 0.000 0.831 108 Q CB 1.306 29.956 28.738 -0.146 0.000 1.251 108 Q HN 0.811 nan 8.270 nan 0.000 0.456 109 L N 2.220 123.316 121.223 -0.212 0.000 2.322 109 L HA 0.595 4.941 4.340 0.009 0.000 0.279 109 L C -0.352 176.442 176.870 -0.127 0.000 1.036 109 L CA -0.507 54.232 54.840 -0.168 0.000 0.807 109 L CB 2.147 44.083 42.059 -0.205 0.000 1.226 109 L HN 0.613 nan 8.230 nan 0.000 0.433 110 S N -0.292 115.350 115.700 -0.096 0.000 2.600 110 S HA 0.354 4.830 4.470 0.009 0.000 0.300 110 S C 0.001 174.565 174.600 -0.059 0.000 1.087 110 S CA -0.683 57.468 58.200 -0.083 0.000 0.965 110 S CB 1.798 64.941 63.200 -0.094 0.000 1.089 110 S HN 0.653 nan 8.310 nan 0.000 0.496 111 S N 0.719 116.386 115.700 -0.054 0.000 3.491 111 S HA -0.156 4.320 4.470 0.009 0.000 0.371 111 S C 0.330 174.914 174.600 -0.027 0.000 0.980 111 S CA 0.151 58.327 58.200 -0.041 0.000 1.204 111 S CB -1.777 61.397 63.200 -0.043 0.000 0.915 111 S HN 0.548 nan 8.310 nan 0.000 0.482 112 L N 1.020 122.227 121.223 -0.025 0.000 2.536 112 L HA 0.157 4.502 4.340 0.009 0.000 0.294 112 L C 1.250 178.121 176.870 0.002 0.000 1.257 112 L CA 0.806 55.642 54.840 -0.006 0.000 0.850 112 L CB 0.075 42.126 42.059 -0.014 0.000 1.105 112 L HN 0.602 nan 8.230 nan 0.000 0.517 113 T N -3.267 111.298 114.554 0.019 0.000 2.838 113 T HA 0.258 4.614 4.350 0.009 0.000 0.292 113 T C 0.762 175.481 174.700 0.031 0.000 1.113 113 T CA -0.208 61.902 62.100 0.017 0.000 1.008 113 T CB 1.488 70.363 68.868 0.011 0.000 1.259 113 T HN 0.554 nan 8.240 nan 0.000 0.520 114 S N -0.093 115.622 115.700 0.025 0.000 2.442 114 S HA -0.133 4.342 4.470 0.009 0.000 0.236 114 S C 1.410 176.036 174.600 0.044 0.000 1.007 114 S CA 1.086 59.306 58.200 0.032 0.000 0.965 114 S CB -0.786 62.428 63.200 0.023 0.000 0.773 114 S HN 0.792 nan 8.310 nan 0.000 0.504 115 E N 1.283 121.508 120.200 0.042 0.000 2.268 115 E HA -0.100 4.256 4.350 0.009 0.000 0.195 115 E C 0.672 177.323 176.600 0.085 0.000 0.995 115 E CA 1.006 57.436 56.400 0.050 0.000 0.836 115 E CB -0.150 29.570 29.700 0.033 0.000 0.763 115 E HN 0.616 nan 8.360 nan 0.000 0.491 116 D N 0.590 121.057 120.400 0.111 0.000 2.328 116 D HA -0.000 4.645 4.640 0.009 0.000 0.221 116 D C -0.016 176.419 176.300 0.226 0.000 1.072 116 D CA 0.302 54.421 54.000 0.199 0.000 0.850 116 D CB 0.264 41.190 40.800 0.211 0.000 0.922 116 D HN -0.064 nan 8.370 nan 0.000 0.516 117 T N 1.553 116.190 114.554 0.139 0.000 2.829 117 T HA 0.425 4.780 4.350 0.009 0.000 0.293 117 T C 0.295 175.062 174.700 0.112 0.000 0.970 117 T CA 0.084 62.260 62.100 0.127 0.000 1.168 117 T CB 0.870 69.782 68.868 0.074 0.000 0.911 117 T HN 0.192 nan 8.240 nan 0.000 0.535 118 A N 3.210 126.112 122.820 0.136 0.000 2.410 118 A HA 0.624 4.949 4.320 0.009 0.000 0.300 118 A C -1.458 176.113 177.584 -0.022 0.000 1.077 118 A CA -0.762 51.265 52.037 -0.017 0.000 0.610 118 A CB 0.767 19.640 19.000 -0.212 0.000 1.371 118 A HN 0.546 nan 8.150 nan 0.000 0.510 119 V N 0.982 120.793 119.914 -0.172 0.000 2.370 119 V HA 0.493 4.618 4.120 0.009 0.000 0.283 119 V C -1.305 174.563 176.094 -0.377 0.000 1.023 119 V CA -0.178 61.995 62.300 -0.212 0.000 0.857 119 V CB 0.677 32.329 31.823 -0.286 0.000 0.985 119 V HN 0.636 nan 8.190 nan 0.000 0.443 120 Y N 4.396 124.596 120.300 -0.167 0.000 2.330 120 Y HA 0.628 5.183 4.550 0.009 0.000 0.336 120 Y C -0.317 175.572 175.900 -0.018 0.000 1.036 120 Y CA -0.468 57.633 58.100 0.001 0.000 1.125 120 Y CB 1.298 39.812 38.460 0.090 0.000 1.194 120 Y HN 0.527 nan 8.280 nan 0.000 0.469 121 Y N 1.449 121.933 120.300 0.306 0.000 2.485 121 Y HA 0.567 5.122 4.550 0.008 0.000 0.345 121 Y C -0.025 175.857 175.900 -0.029 0.000 0.998 121 Y CA -1.442 56.782 58.100 0.207 0.000 1.059 121 Y CB 1.470 40.114 38.460 0.306 0.000 1.234 121 Y HN 0.704 nan 8.280 nan 0.000 0.461 122 c N 1.487 119.979 118.600 -0.179 0.000 2.391 122 c HA 0.768 5.344 4.570 0.009 0.000 0.339 122 c C -0.529 173.238 174.090 -0.539 0.000 1.205 122 c CA -0.752 55.054 56.329 -0.871 0.000 1.937 122 c CB 0.910 42.665 42.510 -1.259 0.000 2.341 122 c HN 0.948 nan 8.230 nan 0.000 0.516 123 N N 1.223 119.558 118.700 -0.608 0.000 2.406 123 N HA 0.426 5.171 4.740 0.009 0.000 0.283 123 N C -2.013 173.305 175.510 -0.320 0.000 1.074 123 N CA 0.063 52.721 53.050 -0.654 0.000 0.916 123 N CB 2.325 40.102 38.487 -1.183 0.000 1.639 123 N HN 0.983 nan 8.380 nan 0.000 0.485 124 E N 2.073 122.141 120.200 -0.219 0.000 2.308 124 E HA 0.647 5.003 4.350 0.009 0.000 0.275 124 E C -1.067 175.452 176.600 -0.135 0.000 0.890 124 E CA -0.761 55.614 56.400 -0.041 0.000 0.754 124 E CB 1.873 31.601 29.700 0.047 0.000 1.207 124 E HN 0.718 nan 8.360 nan 0.000 0.426 125 G N 1.016 109.731 108.800 -0.142 0.000 2.947 125 G HA2 0.285 4.250 3.960 0.009 0.000 0.293 125 G HA3 0.285 4.250 3.960 0.009 0.000 0.293 125 G C -0.873 173.521 174.900 -0.842 0.000 1.243 125 G CA -0.580 44.148 45.100 -0.620 0.000 0.802 125 G HN 0.419 nan 8.290 nan 0.000 0.560 126 T N 2.953 116.438 114.554 -1.782 0.000 2.866 126 T HA 0.217 4.573 4.350 0.009 0.000 0.293 126 T C -1.126 173.362 174.700 -0.353 0.000 1.005 126 T CA -0.025 61.267 62.100 -1.346 0.000 1.162 126 T CB 1.629 69.717 68.868 -1.300 0.000 0.968 126 T HN 0.350 nan 8.240 nan 0.000 0.530 127 P HA 0.049 nan 4.420 nan 0.000 0.224 127 P C 0.229 177.571 177.300 0.070 0.000 1.157 127 P CA 0.578 63.748 63.100 0.116 0.000 0.799 127 P CB 0.420 32.229 31.700 0.182 0.000 0.809 128 T N -1.608 112.965 114.554 0.032 0.000 2.894 128 T HA 0.557 4.912 4.350 0.009 0.000 0.309 128 T C -0.165 174.559 174.700 0.039 0.000 1.208 128 T CA 0.156 62.278 62.100 0.036 0.000 1.016 128 T CB 1.993 70.898 68.868 0.061 0.000 1.192 128 T HN 0.323 nan 8.240 nan 0.000 0.491 129 G N 2.473 111.294 108.800 0.036 0.000 2.632 129 G HA2 -0.078 3.888 3.960 0.009 0.000 0.224 129 G HA3 -0.078 3.888 3.960 0.009 0.000 0.224 129 G C -2.807 172.118 174.900 0.041 0.000 1.341 129 G CA -1.147 43.978 45.100 0.042 0.000 0.880 129 G HN 0.778 nan 8.290 nan 0.000 0.566 130 P HA 0.235 nan 4.420 nan 0.000 0.264 130 P C -0.455 176.909 177.300 0.107 0.000 1.193 130 P CA 0.126 63.303 63.100 0.127 0.000 0.763 130 P CB 0.182 32.008 31.700 0.210 0.000 0.810 131 Y N 4.166 124.426 120.300 -0.068 0.000 2.532 131 Y HA 0.071 4.626 4.550 0.009 0.000 0.337 131 Y C 0.925 176.423 175.900 -0.671 0.000 1.274 131 Y CA -0.213 57.675 58.100 -0.355 0.000 1.817 131 Y CB -0.798 37.446 38.460 -0.361 0.000 1.769 131 Y HN 0.393 nan 8.280 nan 0.000 0.447 132 Y N 2.067 121.737 120.300 -1.051 0.000 2.523 132 Y HA 0.256 4.811 4.550 0.008 0.000 0.279 132 Y C -0.694 174.753 175.900 -0.756 0.000 1.139 132 Y CA -0.931 56.414 58.100 -1.258 0.000 1.296 132 Y CB -0.521 37.449 38.460 -0.815 0.000 1.045 132 Y HN 0.125 nan 8.280 nan 0.000 0.538 133 F N 0.335 119.508 119.950 -1.294 0.000 2.576 133 F HA 0.747 5.280 4.527 0.009 0.000 0.313 133 F C -1.675 173.393 175.800 -1.221 0.000 1.078 133 F CA -2.242 55.114 58.000 -1.073 0.000 0.921 133 F CB 1.923 40.339 39.000 -0.972 0.000 1.232 133 F HN -0.076 nan 8.300 nan 0.000 0.459 134 D N 1.347 121.250 120.400 -0.829 0.000 2.878 134 D HA 0.453 5.099 4.640 0.009 0.000 0.211 134 D C -2.254 173.717 176.300 -0.549 0.000 1.271 134 D CA -0.162 53.443 54.000 -0.658 0.000 0.845 134 D CB 1.376 42.053 40.800 -0.205 0.000 1.679 134 D HN 0.522 nan 8.370 nan 0.000 0.536 135 Y N 1.709 121.989 120.300 -0.033 0.000 2.425 135 Y HA 0.675 5.230 4.550 0.008 0.000 0.344 135 Y C -0.736 175.144 175.900 -0.032 0.000 0.969 135 Y CA -0.933 57.174 58.100 0.012 0.000 1.052 135 Y CB 1.298 39.677 38.460 -0.135 0.000 1.215 135 Y HN 0.309 nan 8.280 nan 0.000 0.451 136 W N 0.766 122.130 121.300 0.107 0.000 2.689 136 W HA 0.715 5.381 4.660 0.010 0.000 0.340 136 W C 0.423 176.980 176.519 0.064 0.000 1.060 136 W CA -1.090 56.273 57.345 0.032 0.000 1.218 136 W CB 1.722 31.148 29.460 -0.057 0.000 1.410 136 W HN 0.740 nan 8.180 nan 0.000 0.528 137 G N 1.239 110.215 108.800 0.293 0.000 2.616 137 G HA2 0.211 4.177 3.960 0.009 0.000 0.268 137 G HA3 0.211 4.177 3.960 0.009 0.000 0.268 137 G C 0.618 175.737 174.900 0.366 0.000 1.213 137 G CA -0.396 44.845 45.100 0.234 0.000 0.926 137 G HN 0.522 nan 8.290 nan 0.000 0.523 138 Q N -0.153 119.795 119.800 0.247 0.000 2.472 138 Q HA 0.228 4.573 4.340 0.009 0.000 0.208 138 Q C 0.814 176.946 176.000 0.219 0.000 0.958 138 Q CA 0.902 56.849 55.803 0.239 0.000 0.932 138 Q CB -0.324 28.495 28.738 0.135 0.000 1.007 138 Q HN 1.809 nan 8.270 nan 0.000 0.508 139 G N 0.172 109.051 108.800 0.132 0.000 2.712 139 G HA2 -0.119 3.847 3.960 0.009 0.000 0.686 139 G HA3 -0.119 3.847 3.960 0.009 0.000 0.686 139 G C -0.948 173.900 174.900 -0.087 0.000 1.181 139 G CA -0.299 44.642 45.100 -0.265 0.000 0.762 139 G HN 0.195 nan 8.290 nan 0.000 0.641 140 T N 1.962 116.478 114.554 -0.063 0.000 2.890 140 T HA 0.625 4.981 4.350 0.009 0.000 0.295 140 T C 0.239 174.971 174.700 0.052 0.000 0.993 140 T CA -0.154 61.968 62.100 0.036 0.000 0.979 140 T CB 1.503 70.435 68.868 0.106 0.000 0.967 140 T HN 0.805 nan 8.240 nan 0.000 0.441 141 T N 3.069 117.642 114.554 0.032 0.000 2.780 141 T HA 0.418 4.774 4.350 0.009 0.000 0.294 141 T C 0.090 174.838 174.700 0.081 0.000 0.949 141 T CA -0.418 61.715 62.100 0.054 0.000 1.074 141 T CB 0.629 69.511 68.868 0.023 0.000 0.910 141 T HN 0.313 nan 8.240 nan 0.000 0.501 142 V N 4.521 124.519 119.914 0.141 0.000 2.378 142 V HA 0.360 4.486 4.120 0.009 0.000 0.288 142 V C 0.259 176.411 176.094 0.096 0.000 1.016 142 V CA -0.666 61.687 62.300 0.090 0.000 0.840 142 V CB 1.694 33.539 31.823 0.037 0.000 0.994 142 V HN 0.959 nan 8.190 nan 0.000 0.431 143 T N 4.903 119.488 114.554 0.053 0.000 2.758 143 T HA 0.492 4.848 4.350 0.009 0.000 0.285 143 T C -0.229 174.491 174.700 0.033 0.000 0.981 143 T CA -0.323 61.804 62.100 0.046 0.000 0.965 143 T CB 1.438 70.325 68.868 0.032 0.000 0.927 143 T HN 0.309 nan 8.240 nan 0.000 0.448 144 V N 3.789 123.726 119.914 0.038 0.000 2.370 144 V HA 0.323 4.448 4.120 0.009 0.000 0.279 144 V C 0.341 176.447 176.094 0.019 0.000 1.029 144 V CA -0.728 61.587 62.300 0.025 0.000 0.870 144 V CB 1.391 33.232 31.823 0.030 0.000 0.984 144 V HN 0.949 nan 8.190 nan 0.000 0.451 145 S N 3.410 119.117 115.700 0.011 0.000 2.465 145 S HA 0.289 4.765 4.470 0.009 0.000 0.279 145 S C 0.379 174.982 174.600 0.006 0.000 1.201 145 S CA -0.450 57.755 58.200 0.008 0.000 1.053 145 S CB 0.866 64.069 63.200 0.005 0.000 0.953 145 S HN 0.758 nan 8.310 nan 0.000 0.488 146 S N 2.748 118.452 115.700 0.007 0.000 2.481 146 S HA 0.678 5.154 4.470 0.009 0.000 0.276 146 S C 0.693 175.294 174.600 0.002 0.000 1.247 146 S CA -0.488 57.715 58.200 0.004 0.000 1.053 146 S CB 0.769 63.972 63.200 0.006 0.000 0.925 146 S HN 0.989 nan 8.310 nan 0.000 0.491 163 N N 4.022 122.726 118.700 0.007 0.000 2.448 163 N HA 0.131 4.876 4.740 0.009 0.000 0.250 163 N C -0.945 174.565 175.510 0.000 0.000 1.136 163 N CA 0.027 53.072 53.050 -0.008 0.000 0.953 163 N CB 0.632 39.094 38.487 -0.042 0.000 1.251 163 N HN 0.228 nan 8.380 nan 0.000 0.502 164 V N 5.162 125.088 119.914 0.020 0.000 2.479 164 V HA 0.118 4.243 4.120 0.009 0.000 0.281 164 V C 0.757 176.867 176.094 0.028 0.000 1.031 164 V CA -0.307 62.013 62.300 0.034 0.000 1.038 164 V CB 0.334 32.184 31.823 0.044 0.000 0.981 164 V HN 0.406 nan 8.190 nan 0.000 0.478 165 L N 4.914 126.156 121.223 0.031 0.000 2.307 165 L HA 0.526 4.871 4.340 0.009 0.000 0.282 165 L C 0.270 177.173 176.870 0.055 0.000 1.051 165 L CA -0.139 54.716 54.840 0.024 0.000 0.804 165 L CB 1.484 43.538 42.059 -0.008 0.000 1.197 165 L HN 0.543 nan 8.230 nan 0.000 0.431 166 T N 2.588 117.177 114.554 0.058 0.000 2.815 166 T HA 0.328 4.683 4.350 0.009 0.000 0.289 166 T C -0.381 174.371 174.700 0.086 0.000 1.000 166 T CA -0.563 61.580 62.100 0.071 0.000 0.958 166 T CB 1.379 70.285 68.868 0.063 0.000 0.944 166 T HN 0.483 nan 8.240 nan 0.000 0.442 167 Q N 1.618 121.478 119.800 0.099 0.000 2.222 167 Q HA 0.697 5.042 4.340 0.009 0.000 0.252 167 Q C -0.655 175.411 176.000 0.110 0.000 0.926 167 Q CA -0.676 55.203 55.803 0.127 0.000 0.899 167 Q CB 1.648 30.472 28.738 0.143 0.000 1.250 167 Q HN 0.545 nan 8.270 nan 0.000 0.441 168 S N 2.428 118.201 115.700 0.121 0.000 2.548 168 S HA 0.575 5.050 4.470 0.009 0.000 0.276 168 S C -2.568 172.083 174.600 0.085 0.000 1.129 168 S CA -1.046 57.207 58.200 0.087 0.000 0.931 168 S CB 2.007 65.250 63.200 0.073 0.000 1.068 168 S HN 0.453 nan 8.310 nan 0.000 0.480 169 P HA 0.424 nan 4.420 nan 0.000 0.283 169 P C 0.300 177.630 177.300 0.050 0.000 1.278 169 P CA -0.571 62.558 63.100 0.048 0.000 0.834 169 P CB 0.964 32.683 31.700 0.033 0.000 1.150 170 A N 1.417 124.263 122.820 0.042 0.000 1.972 170 A HA 0.006 4.331 4.320 0.009 0.000 0.219 170 A C 1.191 178.791 177.584 0.026 0.000 1.169 170 A CA 1.453 53.512 52.037 0.037 0.000 0.635 170 A CB -0.762 18.259 19.000 0.035 0.000 0.810 170 A HN 0.647 nan 8.150 nan 0.000 0.446 171 I N -1.874 118.711 120.570 0.026 0.000 2.908 171 I HA 0.543 4.719 4.170 0.009 0.000 0.300 171 I C -1.460 174.669 176.117 0.020 0.000 1.385 171 I CA -1.199 60.113 61.300 0.021 0.000 1.004 171 I CB 1.898 39.907 38.000 0.015 0.000 1.309 171 I HN 0.470 nan 8.210 nan 0.000 0.449 172 M N 3.153 122.765 119.600 0.019 0.000 2.833 172 M HA 0.631 5.117 4.480 0.009 0.000 0.270 172 M C -1.921 174.387 176.300 0.013 0.000 1.209 172 M CA -0.506 54.803 55.300 0.014 0.000 0.826 172 M CB 2.094 34.700 32.600 0.010 0.000 1.657 172 M HN 0.308 nan 8.290 nan 0.000 0.492 173 S N 0.583 116.288 115.700 0.007 0.000 2.536 173 S HA 1.015 5.491 4.470 0.009 0.000 0.298 173 S C -1.036 173.564 174.600 -0.000 0.000 1.083 173 S CA -0.519 57.685 58.200 0.006 0.000 0.995 173 S CB 1.886 65.089 63.200 0.005 0.000 1.058 173 S HN 1.051 nan 8.310 nan 0.000 0.488 174 A N 1.446 124.266 122.820 -0.000 0.000 2.574 174 A HA 0.812 5.138 4.320 0.009 0.000 0.297 174 A C -0.629 176.952 177.584 -0.006 0.000 1.062 174 A CA -0.731 51.300 52.037 -0.009 0.000 0.686 174 A CB 1.435 20.423 19.000 -0.019 0.000 1.285 174 A HN 0.612 nan 8.150 nan 0.000 0.403 175 S N 2.517 118.210 115.700 -0.010 0.000 2.608 175 S HA 0.720 5.196 4.470 0.009 0.000 0.291 175 S C -2.616 171.977 174.600 -0.012 0.000 1.146 175 S CA -1.156 57.040 58.200 -0.007 0.000 1.043 175 S CB 1.130 64.326 63.200 -0.008 0.000 1.037 175 S HN 0.641 nan 8.310 nan 0.000 0.520 176 P HA 0.164 nan 4.420 nan 0.000 0.265 176 P C 0.825 178.114 177.300 -0.018 0.000 1.193 176 P CA 0.775 63.869 63.100 -0.009 0.000 0.765 176 P CB 0.300 32.001 31.700 0.002 0.000 0.823 177 G N 1.875 110.657 108.800 -0.030 0.000 2.232 177 G HA2 -0.172 3.793 3.960 0.009 0.000 0.226 177 G HA3 -0.172 3.793 3.960 0.009 0.000 0.226 177 G C 0.012 174.886 174.900 -0.043 0.000 0.996 177 G CA -0.303 44.777 45.100 -0.033 0.000 0.626 177 G HN 0.572 nan 8.290 nan 0.000 0.509 178 E N 0.884 121.057 120.200 -0.045 0.000 2.349 178 E HA 0.487 4.842 4.350 0.009 0.000 0.262 178 E C -0.005 176.552 176.600 -0.073 0.000 1.088 178 E CA -0.400 55.970 56.400 -0.050 0.000 0.899 178 E CB 0.860 30.535 29.700 -0.041 0.000 1.044 178 E HN 0.299 nan 8.360 nan 0.000 0.420 179 K N 0.779 121.135 120.400 -0.073 0.000 2.174 179 K HA 0.405 4.730 4.320 0.009 0.000 0.275 179 K C -0.826 175.714 176.600 -0.100 0.000 1.015 179 K CA -0.448 55.782 56.287 -0.094 0.000 0.933 179 K CB 1.284 33.738 32.500 -0.078 0.000 1.025 179 K HN 0.129 nan 8.250 nan 0.000 0.463 180 V N 1.859 121.692 119.914 -0.135 0.000 2.709 180 V HA 0.339 4.465 4.120 0.009 0.000 0.308 180 V C -0.823 175.181 176.094 -0.150 0.000 1.062 180 V CA -0.726 61.493 62.300 -0.135 0.000 0.901 180 V CB 2.303 34.029 31.823 -0.161 0.000 1.003 180 V HN 0.806 nan 8.190 nan 0.000 0.425 181 T N 6.066 120.551 114.554 -0.115 0.000 2.949 181 T HA 0.610 4.966 4.350 0.009 0.000 0.300 181 T C -0.566 174.086 174.700 -0.080 0.000 0.988 181 T CA -0.218 61.815 62.100 -0.110 0.000 0.993 181 T CB 0.893 69.716 68.868 -0.074 0.000 0.984 181 T HN 0.653 nan 8.240 nan 0.000 0.442 182 I N 1.046 121.553 120.570 -0.105 0.000 2.530 182 I HA 0.862 5.037 4.170 0.009 0.000 0.297 182 I C 0.108 176.280 176.117 0.092 0.000 1.011 182 I CA -0.833 60.459 61.300 -0.012 0.000 1.107 182 I CB 2.244 40.235 38.000 -0.014 0.000 1.285 182 I HN 0.592 nan 8.210 nan 0.000 0.436 183 T N 2.164 116.827 114.554 0.183 0.000 2.949 183 T HA 0.644 5.000 4.350 0.009 0.000 0.287 183 T C -0.722 174.189 174.700 0.350 0.000 1.034 183 T CA -0.755 61.507 62.100 0.270 0.000 1.018 183 T CB 1.723 70.685 68.868 0.157 0.000 1.135 183 T HN 0.954 nan 8.240 nan 0.000 0.532 184 c N 2.746 121.549 118.600 0.338 0.000 2.705 184 c HA 0.779 5.355 4.570 0.009 0.000 0.369 184 c C -0.387 173.812 174.090 0.182 0.000 1.069 184 c CA -0.112 56.340 56.329 0.206 0.000 1.260 184 c CB 0.058 42.597 42.510 0.049 0.000 1.764 184 c HN 1.244 nan 8.230 nan 0.000 0.469 185 S N 5.134 120.908 115.700 0.124 0.000 2.501 185 S HA 0.897 5.373 4.470 0.009 0.000 0.301 185 S C -0.192 174.455 174.600 0.079 0.000 1.096 185 S CA 0.043 58.312 58.200 0.114 0.000 1.063 185 S CB 1.752 65.002 63.200 0.083 0.000 1.042 185 S HN 1.826 nan 8.310 nan 0.000 0.494 186 A N 2.434 125.302 122.820 0.081 0.000 2.281 186 A HA 0.730 5.055 4.320 0.009 0.000 0.329 186 A C 1.031 178.637 177.584 0.035 0.000 1.122 186 A CA -0.675 51.387 52.037 0.042 0.000 0.850 186 A CB 0.758 19.779 19.000 0.034 0.000 1.207 186 A HN 0.925 nan 8.150 nan 0.000 0.495 187 S N 0.008 115.721 115.700 0.021 0.000 2.371 187 S HA 0.012 4.488 4.470 0.009 0.000 0.224 187 S C 0.814 175.422 174.600 0.014 0.000 1.029 187 S CA 1.342 59.554 58.200 0.019 0.000 0.978 187 S CB -0.197 63.013 63.200 0.017 0.000 0.833 187 S HN 0.916 nan 8.310 nan 0.000 0.466 188 S N 0.606 116.310 115.700 0.008 0.000 2.568 188 S HA 0.559 5.034 4.470 0.009 0.000 0.293 188 S C -0.460 174.143 174.600 0.006 0.000 1.089 188 S CA -0.918 57.284 58.200 0.003 0.000 0.945 188 S CB 1.722 64.919 63.200 -0.005 0.000 1.077 188 S HN 0.112 nan 8.310 nan 0.000 0.485 189 S N 1.230 116.933 115.700 0.005 0.000 2.558 189 S HA 0.343 4.818 4.470 0.009 0.000 0.291 189 S C 0.306 174.906 174.600 -0.000 0.000 1.306 189 S CA -0.502 57.706 58.200 0.014 0.000 1.056 189 S CB -0.020 63.176 63.200 -0.006 0.000 0.836 189 S HN 1.016 nan 8.310 nan 0.000 0.504 190 V N 0.443 120.373 119.914 0.028 0.000 2.823 190 V HA 0.548 4.674 4.120 0.009 0.000 0.312 190 V C 0.719 176.784 176.094 -0.048 0.000 1.072 190 V CA -0.812 61.467 62.300 -0.035 0.000 0.937 190 V CB 1.662 33.430 31.823 -0.092 0.000 1.013 190 V HN 0.756 nan 8.190 nan 0.000 0.430 191 S N 1.726 117.342 115.700 -0.140 0.000 2.356 191 S HA 0.077 4.552 4.470 0.009 0.000 0.223 191 S C 0.119 174.359 174.600 -0.601 0.000 1.032 191 S CA 1.523 59.512 58.200 -0.352 0.000 1.005 191 S CB -0.500 62.523 63.200 -0.296 0.000 0.867 191 S HN 0.818 nan 8.310 nan 0.000 0.449 192 Y N -0.963 119.289 120.300 -0.081 0.000 2.638 192 Y HA 0.723 5.279 4.550 0.009 0.000 0.339 192 Y C -0.461 175.117 175.900 -0.536 0.000 1.084 192 Y CA -1.393 56.584 58.100 -0.205 0.000 1.068 192 Y CB 1.189 39.533 38.460 -0.195 0.000 1.294 192 Y HN -0.004 nan 8.280 nan 0.000 0.480 193 M N 0.684 119.941 119.600 -0.571 0.000 2.457 193 M HA 0.490 4.976 4.480 0.009 0.000 0.300 193 M C -1.927 173.975 176.300 -0.663 0.000 1.141 193 M CA -0.703 54.139 55.300 -0.764 0.000 0.901 193 M CB 1.298 33.203 32.600 -1.158 0.000 1.687 193 M HN 0.707 nan 8.290 nan 0.000 0.449 194 H N 1.513 120.382 119.070 -0.334 0.000 2.731 194 H HA 0.739 5.301 4.556 0.009 0.000 0.368 194 H C -1.747 173.414 175.328 -0.278 0.000 1.168 194 H CA -0.071 55.884 56.048 -0.155 0.000 1.181 194 H CB 1.402 31.099 29.762 -0.108 0.000 1.743 194 H HN 0.698 nan 8.280 nan 0.000 0.547 195 W N 1.433 122.791 121.300 0.095 0.000 2.915 195 W HA 0.547 5.212 4.660 0.009 0.000 0.337 195 W C -1.506 175.043 176.519 0.050 0.000 1.102 195 W CA -0.528 56.946 57.345 0.215 0.000 1.224 195 W CB 1.181 30.792 29.460 0.251 0.000 1.416 195 W HN 0.318 nan 8.180 nan 0.000 0.503 196 F N 1.558 121.852 119.950 0.574 0.000 2.551 196 F HA 0.416 4.948 4.527 0.008 0.000 0.316 196 F C 0.095 176.001 175.800 0.176 0.000 1.089 196 F CA -1.221 57.005 58.000 0.377 0.000 0.915 196 F CB 2.128 41.294 39.000 0.276 0.000 1.186 196 F HN 0.172 nan 8.300 nan 0.000 0.456 197 Q N 2.717 122.514 119.800 -0.006 0.000 2.282 197 Q HA 0.431 4.777 4.340 0.009 0.000 0.260 197 Q C -1.505 174.269 176.000 -0.378 0.000 0.964 197 Q CA -0.706 54.738 55.803 -0.598 0.000 0.880 197 Q CB 2.131 30.029 28.738 -1.401 0.000 1.286 197 Q HN 0.808 nan 8.270 nan 0.000 0.445 198 Q N 3.304 122.883 119.800 -0.368 0.000 2.292 198 Q HA 0.357 4.702 4.340 0.009 0.000 0.270 198 Q C -1.371 174.484 176.000 -0.241 0.000 1.024 198 Q CA -0.745 54.916 55.803 -0.238 0.000 0.768 198 Q CB 1.509 30.190 28.738 -0.095 0.000 1.250 198 Q HN 0.440 nan 8.270 nan 0.000 0.447 199 K N 3.351 123.633 120.400 -0.197 0.000 2.095 199 K HA 0.494 4.819 4.320 0.009 0.000 0.252 199 K C -2.540 174.010 176.600 -0.084 0.000 0.977 199 K CA -2.026 54.175 56.287 -0.143 0.000 0.900 199 K CB 1.075 33.505 32.500 -0.117 0.000 1.060 199 K HN 0.492 nan 8.250 nan 0.000 0.449 200 P HA 0.014 nan 4.420 nan 0.000 0.263 200 P C 0.427 177.717 177.300 -0.016 0.000 1.195 200 P CA 0.731 63.813 63.100 -0.029 0.000 0.762 200 P CB 0.271 31.959 31.700 -0.020 0.000 0.799 201 G N 1.679 110.478 108.800 -0.002 0.000 2.143 201 G HA2 -0.188 3.778 3.960 0.009 0.000 0.249 201 G HA3 -0.188 3.778 3.960 0.009 0.000 0.249 201 G C 0.243 175.154 174.900 0.020 0.000 0.981 201 G CA 0.322 45.430 45.100 0.012 0.000 0.665 201 G HN 0.819 nan 8.290 nan 0.000 0.528 202 T N -1.967 112.587 114.554 0.001 0.000 2.907 202 T HA 0.807 5.162 4.350 0.009 0.000 0.290 202 T C 0.325 175.005 174.700 -0.034 0.000 1.066 202 T CA 0.366 62.464 62.100 -0.003 0.000 1.012 202 T CB 1.904 70.750 68.868 -0.037 0.000 1.184 202 T HN 1.161 nan 8.240 nan 0.000 0.522 203 S N 0.624 116.284 115.700 -0.067 0.000 2.652 203 S HA 0.614 5.090 4.470 0.009 0.000 0.270 203 S C -2.737 171.502 174.600 -0.602 0.000 1.243 203 S CA -1.292 56.710 58.200 -0.330 0.000 0.999 203 S CB -0.139 62.945 63.200 -0.193 0.000 0.973 203 S HN 0.628 nan 8.310 nan 0.000 0.544 204 P HA 0.256 nan 4.420 nan 0.000 0.269 204 P C -0.830 176.070 177.300 -0.667 0.000 1.215 204 P CA -0.252 62.289 63.100 -0.932 0.000 0.780 204 P CB 0.370 31.237 31.700 -1.389 0.000 0.898 205 K N 2.395 122.725 120.400 -0.117 0.000 2.463 205 K HA 0.350 4.675 4.320 0.009 0.000 0.255 205 K C -0.886 175.935 176.600 0.370 0.000 0.942 205 K CA -1.025 55.349 56.287 0.144 0.000 0.814 205 K CB 0.822 33.420 32.500 0.163 0.000 1.122 205 K HN 0.252 nan 8.250 nan 0.000 0.425 206 L N 5.177 126.601 121.223 0.334 0.000 2.601 206 L HA -0.067 4.279 4.340 0.009 0.000 0.277 206 L C 0.170 177.177 176.870 0.228 0.000 1.219 206 L CA 1.110 55.966 54.840 0.028 0.000 0.915 206 L CB 0.134 42.203 42.059 0.017 0.000 1.160 206 L HN 0.842 nan 8.230 nan 0.000 0.494 207 W N 5.266 126.503 121.300 -0.104 0.000 3.033 207 W HA 0.316 4.979 4.660 0.006 0.000 0.250 207 W C 0.006 176.537 176.519 0.020 0.000 1.105 207 W CA -0.241 57.084 57.345 -0.033 0.000 1.655 207 W CB 0.526 29.997 29.460 0.017 0.000 1.001 207 W HN 0.303 nan 8.180 nan 0.000 0.653 208 I N 1.343 122.060 120.570 0.245 0.000 2.534 208 I HA 0.165 4.340 4.170 0.009 0.000 0.288 208 I C -1.087 175.185 176.117 0.258 0.000 1.077 208 I CA -1.083 60.319 61.300 0.170 0.000 1.051 208 I CB 1.841 39.964 38.000 0.205 0.000 1.234 208 I HN -0.163 nan 8.210 nan 0.000 0.425 209 Y N 2.366 122.733 120.300 0.113 0.000 2.528 209 Y HA 0.601 5.156 4.550 0.008 0.000 0.335 209 Y C 0.707 176.597 175.900 -0.016 0.000 1.093 209 Y CA -1.678 56.550 58.100 0.213 0.000 1.134 209 Y CB 1.264 39.884 38.460 0.267 0.000 1.253 209 Y HN 0.560 nan 8.280 nan 0.000 0.478 210 S N 1.605 117.200 115.700 -0.175 0.000 3.550 210 S HA -0.280 4.196 4.470 0.009 0.000 0.372 210 S C 0.819 175.361 174.600 -0.096 0.000 0.966 210 S CA 1.201 59.215 58.200 -0.311 0.000 1.229 210 S CB -2.153 60.850 63.200 -0.328 0.000 0.917 210 S HN 1.166 nan 8.310 nan 0.000 0.496 211 T N -1.483 113.021 114.554 -0.083 0.000 12.209 211 T HA -0.353 4.002 4.350 0.009 0.000 0.417 211 T C 1.126 175.899 174.700 0.122 0.000 1.458 211 T CA 2.709 64.890 62.100 0.135 0.000 2.409 211 T CB -1.715 67.337 68.868 0.307 0.000 2.842 211 T HN 1.566 nan 8.240 nan 0.000 0.841 212 S N 0.030 115.725 115.700 -0.009 0.000 2.817 212 S HA 0.277 4.753 4.470 0.009 0.000 0.262 212 S C -0.130 174.368 174.600 -0.169 0.000 1.051 212 S CA -0.583 57.587 58.200 -0.048 0.000 1.185 212 S CB 0.435 63.625 63.200 -0.017 0.000 1.152 212 S HN 0.526 nan 8.310 nan 0.000 0.653 213 N N 2.502 120.980 118.700 -0.370 0.000 2.472 213 N HA 0.377 5.123 4.740 0.009 0.000 0.277 213 N C -0.719 174.493 175.510 -0.496 0.000 1.081 213 N CA -0.212 52.491 53.050 -0.579 0.000 0.973 213 N CB 1.337 39.140 38.487 -1.141 0.000 1.105 213 N HN 0.379 nan 8.380 nan 0.000 0.470 214 L N 1.793 122.867 121.223 -0.248 0.000 2.380 214 L HA 0.296 4.641 4.340 0.009 0.000 0.273 214 L C 1.172 178.043 176.870 0.002 0.000 1.138 214 L CA -0.537 54.208 54.840 -0.159 0.000 0.832 214 L CB 0.575 42.537 42.059 -0.162 0.000 1.124 214 L HN 0.458 nan 8.230 nan 0.000 0.454 215 A N 2.688 125.503 122.820 -0.008 0.000 2.327 215 A HA 0.321 4.646 4.320 0.009 0.000 0.255 215 A C 0.421 177.960 177.584 -0.075 0.000 1.099 215 A CA -0.372 51.709 52.037 0.073 0.000 0.801 215 A CB 0.232 19.228 19.000 -0.007 0.000 1.062 215 A HN 0.710 nan 8.150 nan 0.000 0.496 216 S N -0.232 115.447 115.700 -0.036 0.000 2.544 216 S HA 0.392 4.867 4.470 0.009 0.000 0.290 216 S C 1.354 175.883 174.600 -0.118 0.000 1.276 216 S CA 0.953 59.124 58.200 -0.049 0.000 1.075 216 S CB 0.202 63.397 63.200 -0.008 0.000 0.849 216 S HN 2.167 nan 8.310 nan 0.000 0.494 217 G N 1.960 110.687 108.800 -0.121 0.000 2.179 217 G HA2 -0.247 3.719 3.960 0.009 0.000 0.260 217 G HA3 -0.247 3.719 3.960 0.009 0.000 0.260 217 G C 0.108 174.840 174.900 -0.279 0.000 0.977 217 G CA -0.023 44.994 45.100 -0.139 0.000 0.641 217 G HN 0.722 nan 8.290 nan 0.000 0.533 218 V N 3.561 123.198 119.914 -0.461 0.000 2.488 218 V HA 0.408 4.533 4.120 0.009 0.000 0.277 218 V C -0.892 175.021 176.094 -0.301 0.000 1.046 218 V CA -1.157 60.688 62.300 -0.760 0.000 0.986 218 V CB 1.149 32.284 31.823 -1.147 0.000 0.989 218 V HN 0.287 nan 8.190 nan 0.000 0.475 219 P HA 0.133 nan 4.420 nan 0.000 0.271 219 P C 0.623 178.011 177.300 0.148 0.000 1.218 219 P CA -0.176 62.984 63.100 0.099 0.000 0.780 219 P CB 1.099 32.930 31.700 0.217 0.000 0.901 220 A N 4.206 127.066 122.820 0.066 0.000 2.032 220 A HA -0.241 4.084 4.320 0.009 0.000 0.221 220 A C 2.053 179.663 177.584 0.042 0.000 1.165 220 A CA 1.703 53.764 52.037 0.039 0.000 0.645 220 A CB -0.959 18.046 19.000 0.008 0.000 0.807 220 A HN 0.709 nan 8.150 nan 0.000 0.453 221 R N -1.994 118.531 120.500 0.042 0.000 2.293 221 R HA 0.015 4.361 4.340 0.009 0.000 0.219 221 R C -0.354 175.840 176.300 -0.176 0.000 1.091 221 R CA 0.522 56.573 56.100 -0.081 0.000 1.004 221 R CB -0.529 29.688 30.300 -0.139 0.000 0.865 221 R HN 0.359 nan 8.270 nan 0.000 0.469 222 F N 1.490 121.418 119.950 -0.037 0.000 2.379 222 F HA 0.352 4.884 4.527 0.007 0.000 0.332 222 F C 0.542 176.285 175.800 -0.095 0.000 1.096 222 F CA -0.211 57.758 58.000 -0.053 0.000 1.105 222 F CB 1.720 40.722 39.000 0.003 0.000 1.189 222 F HN 0.092 nan 8.300 nan 0.000 0.515 223 S N 0.482 116.211 115.700 0.049 0.000 2.565 223 S HA 0.888 5.364 4.470 0.009 0.000 0.269 223 S C -0.839 173.714 174.600 -0.077 0.000 1.153 223 S CA -0.820 57.366 58.200 -0.023 0.000 0.835 223 S CB 1.592 64.764 63.200 -0.047 0.000 1.122 223 S HN 0.990 nan 8.310 nan 0.000 0.462 224 G N 0.093 108.858 108.800 -0.058 0.000 2.574 224 G HA2 0.839 4.805 3.960 0.009 0.000 0.299 224 G HA3 0.839 4.805 3.960 0.009 0.000 0.299 224 G C -0.760 174.168 174.900 0.047 0.000 1.298 224 G CA -0.334 44.740 45.100 -0.044 0.000 0.952 224 G HN 1.814 nan 8.290 nan 0.000 0.477 225 S N -1.282 114.494 115.700 0.127 0.000 2.655 225 S HA 0.943 5.418 4.470 0.009 0.000 0.266 225 S C -0.093 174.592 174.600 0.142 0.000 1.149 225 S CA 0.226 58.494 58.200 0.113 0.000 0.818 225 S CB 1.393 64.607 63.200 0.023 0.000 1.130 225 S HN 2.713 nan 8.310 nan 0.000 0.476 226 G N -0.185 108.590 108.800 -0.042 0.000 2.343 226 G HA2 0.504 4.469 3.960 0.009 0.000 0.465 226 G HA3 0.504 4.469 3.960 0.009 0.000 0.465 226 G C -0.613 173.904 174.900 -0.638 0.000 1.282 226 G CA 0.386 45.264 45.100 -0.370 0.000 0.996 226 G HN 2.508 nan 8.290 nan 0.000 0.521 227 S N -1.766 113.341 115.700 -0.988 0.000 2.611 227 S HA 0.886 5.361 4.470 0.009 0.000 0.270 227 S C 1.140 175.448 174.600 -0.486 0.000 1.131 227 S CA 0.711 58.531 58.200 -0.633 0.000 0.826 227 S CB 1.129 64.171 63.200 -0.263 0.000 1.095 227 S HN 3.093 nan 8.310 nan 0.000 0.461 228 G N 1.665 110.367 108.800 -0.164 0.000 2.677 228 G HA2 -0.350 3.615 3.960 0.009 0.000 0.321 228 G HA3 -0.350 3.615 3.960 0.009 0.000 0.321 228 G C 0.850 175.785 174.900 0.059 0.000 1.181 228 G CA 1.748 46.816 45.100 -0.053 0.000 0.965 228 G HN 2.334 nan 8.290 nan 0.000 0.548 229 T N -2.837 111.723 114.554 0.010 0.000 3.085 229 T HA 0.632 4.988 4.350 0.009 0.000 0.264 229 T C 0.481 175.240 174.700 0.098 0.000 1.019 229 T CA 1.192 63.347 62.100 0.092 0.000 0.910 229 T CB 0.697 69.592 68.868 0.044 0.000 1.059 229 T HN 1.210 nan 8.240 nan 0.000 0.542 230 S N 0.596 116.259 115.700 -0.062 0.000 2.605 230 S HA 0.724 5.199 4.470 0.009 0.000 0.308 230 S C -1.830 172.629 174.600 -0.235 0.000 1.113 230 S CA -0.622 57.554 58.200 -0.040 0.000 1.049 230 S CB 0.652 63.818 63.200 -0.058 0.000 1.001 230 S HN 0.376 nan 8.310 nan 0.000 0.480 231 Y N 1.267 121.630 120.300 0.105 0.000 2.605 231 Y HA 0.715 5.270 4.550 0.009 0.000 0.343 231 Y C 0.324 176.408 175.900 0.307 0.000 1.036 231 Y CA -0.618 57.598 58.100 0.192 0.000 1.065 231 Y CB 2.274 40.863 38.460 0.215 0.000 1.288 231 Y HN 0.692 nan 8.280 nan 0.000 0.481 232 S N 1.025 117.011 115.700 0.478 0.000 2.570 232 S HA 0.766 5.241 4.470 0.009 0.000 0.270 232 S C -2.013 172.542 174.600 -0.074 0.000 1.149 232 S CA -0.917 57.440 58.200 0.262 0.000 0.837 232 S CB 1.908 65.162 63.200 0.090 0.000 1.124 232 S HN 0.797 nan 8.310 nan 0.000 0.465 233 L N 1.100 122.026 121.223 -0.495 0.000 2.385 233 L HA 0.837 5.182 4.340 0.009 0.000 0.273 233 L C -1.261 175.371 176.870 -0.398 0.000 0.990 233 L CA -0.001 54.399 54.840 -0.734 0.000 0.821 233 L CB 2.106 43.288 42.059 -1.462 0.000 1.279 233 L HN 0.940 nan 8.230 nan 0.000 0.412 234 T N 5.258 119.645 114.554 -0.278 0.000 2.907 234 T HA 0.624 4.979 4.350 0.009 0.000 0.292 234 T C -0.669 173.863 174.700 -0.279 0.000 1.043 234 T CA -0.359 61.604 62.100 -0.229 0.000 1.003 234 T CB 1.767 70.540 68.868 -0.158 0.000 1.084 234 T HN 0.415 nan 8.240 nan 0.000 0.483 235 I N 2.138 122.508 120.570 -0.334 0.000 2.439 235 I HA 0.217 4.393 4.170 0.009 0.000 0.285 235 I C 1.494 177.430 176.117 -0.301 0.000 1.021 235 I CA -0.679 60.323 61.300 -0.497 0.000 1.091 235 I CB 2.152 39.790 38.000 -0.602 0.000 1.242 235 I HN 0.813 nan 8.210 nan 0.000 0.439 236 S N 5.369 120.918 115.700 -0.252 0.000 2.348 236 S HA -0.039 4.437 4.470 0.009 0.000 0.221 236 S C 0.980 175.494 174.600 -0.143 0.000 1.033 236 S CA 0.933 59.036 58.200 -0.161 0.000 1.010 236 S CB 0.004 63.130 63.200 -0.125 0.000 0.891 236 S HN 0.616 nan 8.310 nan 0.000 0.442 237 R N 0.370 120.776 120.500 -0.158 0.000 2.500 237 R HA 0.500 4.845 4.340 0.009 0.000 0.299 237 R C -0.892 175.327 176.300 -0.134 0.000 1.038 237 R CA -0.471 55.559 56.100 -0.117 0.000 0.903 237 R CB 1.258 31.511 30.300 -0.078 0.000 1.177 237 R HN 0.491 nan 8.270 nan 0.000 0.455 238 M N 2.085 121.613 119.600 -0.120 0.000 2.251 238 M HA 0.103 4.588 4.480 0.009 0.000 0.343 238 M C -0.492 175.782 176.300 -0.043 0.000 1.245 238 M CA 1.199 56.441 55.300 -0.097 0.000 1.061 238 M CB 0.475 33.035 32.600 -0.067 0.000 1.723 238 M HN 0.361 nan 8.290 nan 0.000 0.449 239 E N 3.224 123.421 120.200 -0.005 0.000 2.277 239 E HA 0.473 4.828 4.350 0.009 0.000 0.266 239 E C 0.325 176.959 176.600 0.057 0.000 0.901 239 E CA 0.082 56.503 56.400 0.036 0.000 0.782 239 E CB 1.640 31.383 29.700 0.072 0.000 1.228 239 E HN 0.844 nan 8.360 nan 0.000 0.424 240 A N 2.162 125.011 122.820 0.049 0.000 1.940 240 A HA -0.247 4.079 4.320 0.009 0.000 0.219 240 A C 1.616 179.241 177.584 0.068 0.000 1.176 240 A CA 2.147 54.213 52.037 0.048 0.000 0.631 240 A CB -0.632 18.390 19.000 0.037 0.000 0.814 240 A HN 0.712 nan 8.150 nan 0.000 0.446 241 E N -0.486 119.767 120.200 0.089 0.000 2.472 241 E HA -0.159 4.196 4.350 0.009 0.000 0.200 241 E C 0.134 176.824 176.600 0.150 0.000 1.046 241 E CA 1.032 57.496 56.400 0.108 0.000 0.871 241 E CB -0.266 29.510 29.700 0.127 0.000 0.806 241 E HN 0.514 nan 8.360 nan 0.000 0.533 242 D N 1.312 121.825 120.400 0.188 0.000 2.349 242 D HA 0.100 4.745 4.640 0.009 0.000 0.215 242 D C 0.330 176.769 176.300 0.231 0.000 1.016 242 D CA 0.412 54.593 54.000 0.302 0.000 0.870 242 D CB 0.259 41.267 40.800 0.347 0.000 0.917 242 D HN 0.280 nan 8.370 nan 0.000 0.524 243 A N 0.745 123.636 122.820 0.118 0.000 2.492 243 A HA 0.527 4.852 4.320 0.009 0.000 0.254 243 A C 0.454 178.033 177.584 -0.009 0.000 1.091 243 A CA 0.441 52.523 52.037 0.075 0.000 0.768 243 A CB 0.173 19.196 19.000 0.040 0.000 1.028 243 A HN 0.219 nan 8.150 nan 0.000 0.498 244 A N 2.061 124.845 122.820 -0.060 0.000 2.428 244 A HA 0.723 5.048 4.320 0.009 0.000 0.304 244 A C -0.327 177.076 177.584 -0.301 0.000 1.085 244 A CA -0.269 51.613 52.037 -0.257 0.000 0.605 244 A CB 0.099 18.794 19.000 -0.509 0.000 1.393 244 A HN 0.947 nan 8.150 nan 0.000 0.541 245 T N 0.824 115.128 114.554 -0.418 0.000 2.797 245 T HA 0.650 5.006 4.350 0.009 0.000 0.279 245 T C -1.517 172.827 174.700 -0.593 0.000 0.991 245 T CA 0.259 62.133 62.100 -0.376 0.000 0.979 245 T CB 0.431 69.116 68.868 -0.305 0.000 0.943 245 T HN 0.359 nan 8.240 nan 0.000 0.444 246 Y N 1.644 121.786 120.300 -0.264 0.000 2.352 246 Y HA 0.560 5.115 4.550 0.009 0.000 0.339 246 Y C -0.587 175.247 175.900 -0.110 0.000 0.992 246 Y CA -0.978 57.078 58.100 -0.072 0.000 1.100 246 Y CB 1.240 39.750 38.460 0.085 0.000 1.192 246 Y HN 0.577 nan 8.280 nan 0.000 0.458 247 Y N 1.553 122.125 120.300 0.453 0.000 2.446 247 Y HA 0.554 5.109 4.550 0.008 0.000 0.345 247 Y C -0.048 176.058 175.900 0.342 0.000 0.984 247 Y CA -1.417 56.912 58.100 0.382 0.000 1.058 247 Y CB 1.435 40.098 38.460 0.338 0.000 1.220 247 Y HN 0.715 nan 8.280 nan 0.000 0.455 248 c N 1.637 120.303 118.600 0.110 0.000 2.366 248 c HA 0.812 5.388 4.570 0.009 0.000 0.345 248 c C -0.566 173.422 174.090 -0.169 0.000 1.209 248 c CA -0.745 55.289 56.329 -0.492 0.000 2.050 248 c CB 1.042 42.885 42.510 -1.112 0.000 2.359 248 c HN 0.895 nan 8.230 nan 0.000 0.527 249 Q N 1.489 121.133 119.800 -0.261 0.000 2.331 249 Q HA 0.529 4.874 4.340 0.009 0.000 0.272 249 Q C -1.467 174.334 176.000 -0.331 0.000 1.062 249 Q CA -0.140 55.402 55.803 -0.436 0.000 0.806 249 Q CB 2.198 30.563 28.738 -0.621 0.000 1.312 249 Q HN 0.938 nan 8.270 nan 0.000 0.431 250 Q N 2.183 121.759 119.800 -0.373 0.000 2.282 250 Q HA 0.478 4.823 4.340 0.009 0.000 0.260 250 Q C -0.596 175.202 176.000 -0.337 0.000 0.964 250 Q CA -0.445 55.191 55.803 -0.280 0.000 0.880 250 Q CB 1.716 30.300 28.738 -0.256 0.000 1.286 250 Q HN 0.615 nan 8.270 nan 0.000 0.445 251 R N 1.827 122.164 120.500 -0.271 0.000 2.543 251 R HA 0.264 4.610 4.340 0.009 0.000 0.323 251 R C 0.327 176.421 176.300 -0.343 0.000 1.002 251 R CA 0.105 55.973 56.100 -0.385 0.000 1.106 251 R CB 0.618 30.650 30.300 -0.448 0.000 1.280 251 R HN 0.665 nan 8.270 nan 0.000 0.549 252 S N 0.618 116.164 115.700 -0.258 0.000 2.436 252 S HA -0.012 4.464 4.470 0.009 0.000 0.228 252 S C 0.823 175.235 174.600 -0.314 0.000 1.014 252 S CA 0.526 58.593 58.200 -0.222 0.000 0.950 252 S CB 0.241 63.361 63.200 -0.132 0.000 0.784 252 S HN 0.375 nan 8.310 nan 0.000 0.504 253 S N 0.071 115.549 115.700 -0.369 0.000 2.564 253 S HA 0.693 5.169 4.470 0.009 0.000 0.274 253 S C -1.517 172.830 174.600 -0.422 0.000 1.124 253 S CA -0.937 57.041 58.200 -0.369 0.000 0.869 253 S CB 0.885 63.982 63.200 -0.173 0.000 1.105 253 S HN 0.127 nan 8.310 nan 0.000 0.472 254 Y N 1.992 122.234 120.300 -0.097 0.000 2.334 254 Y HA 0.563 5.118 4.550 0.009 0.000 0.328 254 Y C -1.844 174.055 175.900 -0.002 0.000 1.130 254 Y CA -2.093 55.943 58.100 -0.108 0.000 1.163 254 Y CB 0.444 38.917 38.460 0.022 0.000 1.207 254 Y HN 0.519 nan 8.280 nan 0.000 0.471 255 P HA 0.141 nan 4.420 nan 0.000 0.275 255 P C -0.822 176.390 177.300 -0.148 0.000 1.227 255 P CA -0.427 62.794 63.100 0.200 0.000 0.781 255 P CB 1.139 33.102 31.700 0.439 0.000 0.906 256 L N 2.615 123.416 121.223 -0.704 0.000 2.514 256 L HA 0.180 4.525 4.340 0.009 0.000 0.280 256 L C 1.353 178.049 176.870 -0.290 0.000 1.223 256 L CA 1.339 55.770 54.840 -0.681 0.000 0.864 256 L CB -0.234 41.130 42.059 -1.159 0.000 1.118 256 L HN 0.621 nan 8.230 nan 0.000 0.494 257 T N -0.774 113.612 114.554 -0.279 0.000 2.906 257 T HA 0.760 5.116 4.350 0.009 0.000 0.295 257 T C -0.570 173.985 174.700 -0.242 0.000 1.075 257 T CA -0.722 61.328 62.100 -0.082 0.000 1.005 257 T CB 1.350 70.204 68.868 -0.023 0.000 1.136 257 T HN 0.094 nan 8.240 nan 0.000 0.498 258 F N -0.429 119.522 119.950 0.001 0.000 2.611 258 F HA 0.749 5.281 4.527 0.009 0.000 0.324 258 F C 1.028 176.863 175.800 0.058 0.000 1.061 258 F CA -0.673 57.335 58.000 0.013 0.000 0.954 258 F CB 1.915 40.914 39.000 -0.001 0.000 1.301 258 F HN 1.020 nan 8.300 nan 0.000 0.482 259 G N -0.253 108.736 108.800 0.315 0.000 2.528 259 G HA2 0.463 4.429 3.960 0.009 0.000 0.289 259 G HA3 0.463 4.429 3.960 0.009 0.000 0.289 259 G C 0.347 175.440 174.900 0.322 0.000 1.192 259 G CA -0.206 45.028 45.100 0.224 0.000 0.921 259 G HN 0.875 nan 8.290 nan 0.000 0.512 260 A N -0.790 122.162 122.820 0.220 0.000 2.206 260 A HA 0.525 4.851 4.320 0.009 0.000 0.211 260 A C 1.469 179.167 177.584 0.190 0.000 1.158 260 A CA 1.377 53.546 52.037 0.221 0.000 0.761 260 A CB -0.943 18.142 19.000 0.141 0.000 0.801 260 A HN 2.542 nan 8.150 nan 0.000 0.473 261 G N -2.482 106.367 108.800 0.082 0.000 2.663 261 G HA2 0.101 4.066 3.960 0.009 0.000 0.686 261 G HA3 0.101 4.066 3.960 0.009 0.000 0.686 261 G C -0.494 174.343 174.900 -0.105 0.000 1.246 261 G CA -0.353 44.585 45.100 -0.269 0.000 0.795 261 G HN 0.639 nan 8.290 nan 0.000 0.627 262 T N 1.553 116.047 114.554 -0.099 0.000 2.847 262 T HA 0.504 4.860 4.350 0.009 0.000 0.291 262 T C 0.157 174.858 174.700 0.001 0.000 0.998 262 T CA -0.561 61.549 62.100 0.017 0.000 0.967 262 T CB 1.444 70.379 68.868 0.111 0.000 0.954 262 T HN 0.678 nan 8.240 nan 0.000 0.441 263 K N 3.673 124.067 120.400 -0.009 0.000 2.262 263 K HA 0.424 4.750 4.320 0.009 0.000 0.282 263 K C -0.826 175.795 176.600 0.035 0.000 1.066 263 K CA -0.739 55.541 56.287 -0.011 0.000 0.901 263 K CB 0.428 32.916 32.500 -0.019 0.000 1.089 263 K HN 0.335 nan 8.250 nan 0.000 0.476 264 L N 5.125 126.391 121.223 0.072 0.000 2.277 264 L HA 0.292 4.638 4.340 0.009 0.000 0.284 264 L C -0.850 176.052 176.870 0.054 0.000 1.028 264 L CA 0.123 55.015 54.840 0.086 0.000 0.835 264 L CB 0.950 43.112 42.059 0.172 0.000 1.215 264 L HN 0.605 nan 8.230 nan 0.000 0.425 265 E N 3.607 123.826 120.200 0.031 0.000 2.242 265 E HA 0.295 4.651 4.350 0.009 0.000 0.275 265 E C -1.027 175.586 176.600 0.020 0.000 1.002 265 E CA -1.079 55.333 56.400 0.020 0.000 0.841 265 E CB 2.172 31.879 29.700 0.012 0.000 1.109 265 E HN 0.444 nan 8.360 nan 0.000 0.394 266 L N 2.826 124.060 121.223 0.019 0.000 2.380 266 L HA 0.174 4.519 4.340 0.009 0.000 0.273 266 L C 0.037 176.914 176.870 0.011 0.000 1.138 266 L CA 0.630 55.480 54.840 0.017 0.000 0.832 266 L CB 0.441 42.511 42.059 0.018 0.000 1.124 266 L HN 0.448 nan 8.230 nan 0.000 0.454 267 K N 0.000 120.404 120.400 0.007 0.000 2.780 267 K HA 0.000 4.325 4.320 0.009 0.000 0.191 267 K CA 0.000 56.290 56.287 0.005 0.000 0.838 267 K CB 0.000 32.501 32.500 0.002 0.000 1.064 267 K HN 0.000 nan 8.250 nan 0.000 0.543