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 2rbh_1_A DATA FIRST_RESID 14 DATA SEQUENCE EESFLYFAYG SNLLTERIHL RNPSAAFFCV ARLQDFKLDF GNSQGKTSQT DATA SEQUENCE WHGGIATIFQ SPGDEVWGVV WKMNKSNLNS LDEQAGVKSG MYVVIEVKVA DATA SEQUENCE TQEGKEITCR SYLMTNYESA PPSPQYKKII CMGAKENGLP LEYQEKLKAI DATA SEQUENCE EPNDYTGKVS EEIEDIIKK 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.623 176.600 0.038 0.000 1.382 14 E CA 0.000 56.420 56.400 0.033 0.000 0.976 14 E CB 0.000 29.716 29.700 0.027 0.000 0.812 15 E N -0.548 119.684 120.200 0.055 0.000 2.926 15 E HA -0.000 4.350 4.350 0.000 0.000 0.177 15 E C -0.992 175.662 176.600 0.091 0.000 0.574 15 E CA 1.147 57.583 56.400 0.060 0.000 2.516 15 E CB -0.962 28.764 29.700 0.044 0.000 2.782 15 E HN 0.186 nan 8.360 nan 0.000 0.716 16 S N -0.500 115.255 115.700 0.093 0.000 2.632 16 S HA 0.868 5.338 4.470 0.000 0.000 0.289 16 S C -1.029 173.676 174.600 0.174 0.000 1.115 16 S CA -0.239 58.018 58.200 0.094 0.000 0.889 16 S CB 1.506 64.701 63.200 -0.008 0.000 1.116 16 S HN 0.457 nan 8.310 nan 0.000 0.486 17 F N -0.706 119.229 119.950 -0.026 0.000 2.664 17 F HA 0.805 5.332 4.527 0.000 0.000 0.317 17 F C -2.007 173.766 175.800 -0.045 0.000 1.108 17 F CA -1.405 56.571 58.000 -0.040 0.000 0.957 17 F CB 0.612 39.604 39.000 -0.012 0.000 1.365 17 F HN 0.360 nan 8.300 nan 0.000 0.475 18 L N 2.409 123.580 121.223 -0.088 0.000 2.329 18 L HA 0.491 4.831 4.340 0.000 0.000 0.279 18 L C -1.488 175.448 176.870 0.109 0.000 1.014 18 L CA -1.077 53.653 54.840 -0.182 0.000 0.814 18 L CB 1.799 43.690 42.059 -0.279 0.000 1.257 18 L HN 0.782 nan 8.230 nan 0.000 0.424 19 Y N 3.473 123.767 120.300 -0.010 0.000 2.361 19 Y HA 0.468 5.018 4.550 0.000 0.000 0.337 19 Y C -1.464 174.589 175.900 0.255 0.000 0.965 19 Y CA -1.422 56.789 58.100 0.185 0.000 1.091 19 Y CB 1.556 40.151 38.460 0.225 0.000 1.182 19 Y HN 0.396 nan 8.280 nan 0.000 0.450 20 F N 6.347 126.065 119.950 -0.387 0.000 2.371 20 F HA 0.785 5.312 4.527 0.000 0.000 0.363 20 F C -0.578 174.851 175.800 -0.618 0.000 1.122 20 F CA -0.748 57.010 58.000 -0.404 0.000 1.129 20 F CB 0.333 39.224 39.000 -0.181 0.000 1.173 20 F HN 0.718 nan 8.300 nan 0.000 0.489 21 A N 5.939 128.137 122.820 -1.035 0.000 2.317 21 A HA 0.511 4.831 4.320 0.000 0.000 0.327 21 A C -1.050 176.094 177.584 -0.733 0.000 1.178 21 A CA -0.454 51.117 52.037 -0.776 0.000 0.817 21 A CB 0.195 19.035 19.000 -0.268 0.000 1.189 21 A HN 0.938 nan 8.150 nan 0.000 0.489 22 Y N 0.495 120.539 120.300 -0.427 0.000 2.563 22 Y HA 0.545 5.095 4.550 0.000 0.000 0.250 22 Y C 0.716 176.555 175.900 -0.103 0.000 1.126 22 Y CA -0.269 57.651 58.100 -0.301 0.000 1.231 22 Y CB -0.368 37.946 38.460 -0.242 0.000 1.288 22 Y HN 0.666 nan 8.280 nan 0.000 0.537 23 G N 0.769 109.419 108.800 -0.249 0.000 3.247 23 G HA2 0.250 4.210 3.960 0.000 0.000 0.163 23 G HA3 0.250 4.210 3.960 0.000 0.000 0.163 23 G C 0.902 175.689 174.900 -0.189 0.000 1.206 23 G CA -0.045 44.966 45.100 -0.147 0.000 0.918 23 G HN 0.203 nan 8.290 nan 0.000 0.625 24 S N 0.361 115.921 115.700 -0.232 0.000 2.419 24 S HA -0.136 4.334 4.470 0.000 0.000 0.235 24 S C 1.549 176.128 174.600 -0.036 0.000 1.019 24 S CA 1.514 59.596 58.200 -0.195 0.000 0.982 24 S CB -0.300 62.823 63.200 -0.128 0.000 0.789 24 S HN 0.358 nan 8.310 nan 0.000 0.490 25 N N 1.479 120.171 118.700 -0.014 0.000 2.515 25 N HA 0.225 4.965 4.740 0.000 0.000 0.191 25 N C 1.157 176.792 175.510 0.209 0.000 1.182 25 N CA 0.213 53.290 53.050 0.044 0.000 0.879 25 N CB -0.514 38.014 38.487 0.068 0.000 0.984 25 N HN 0.476 nan 8.380 nan 0.000 0.453 26 L N -0.371 120.926 121.223 0.123 0.000 2.265 26 L HA -0.053 4.287 4.340 0.000 0.000 0.215 26 L C 0.595 177.599 176.870 0.223 0.000 1.117 26 L CA 0.364 55.306 54.840 0.170 0.000 0.782 26 L CB -0.136 41.957 42.059 0.056 0.000 0.914 26 L HN 0.143 nan 8.230 nan 0.000 0.441 27 L N -0.649 120.660 121.223 0.142 0.000 2.265 27 L HA 0.135 4.475 4.340 0.000 0.000 0.288 27 L C 1.280 178.204 176.870 0.089 0.000 1.058 27 L CA 0.465 55.371 54.840 0.110 0.000 0.809 27 L CB 1.197 43.290 42.059 0.056 0.000 1.179 27 L HN -0.061 nan 8.230 nan 0.000 0.429 28 T N 2.017 116.643 114.554 0.119 0.000 2.635 28 T HA -0.202 4.148 4.350 0.000 0.000 0.267 28 T C 1.397 175.952 174.700 -0.242 0.000 1.040 28 T CA 2.216 64.279 62.100 -0.061 0.000 1.156 28 T CB -0.109 68.785 68.868 0.043 0.000 0.863 28 T HN 0.720 nan 8.240 nan 0.000 0.430 29 E N 0.206 120.379 120.200 -0.046 0.000 2.160 29 E HA -0.169 4.181 4.350 0.000 0.000 0.195 29 E C 2.396 179.007 176.600 0.018 0.000 0.991 29 E CA 0.881 57.294 56.400 0.022 0.000 0.810 29 E CB -0.058 29.673 29.700 0.052 0.000 0.742 29 E HN 0.184 nan 8.360 nan 0.000 0.466 30 R N 1.227 121.730 120.500 0.005 0.000 2.055 30 R HA -0.030 4.310 4.340 0.000 0.000 0.228 30 R C 2.096 178.375 176.300 -0.035 0.000 1.143 30 R CA 1.187 57.308 56.100 0.035 0.000 0.945 30 R CB -0.716 29.639 30.300 0.091 0.000 0.841 30 R HN 0.202 nan 8.270 nan 0.000 0.429 31 I N 0.178 120.647 120.570 -0.168 0.000 2.361 31 I HA -0.290 3.880 4.170 0.000 0.000 0.251 31 I C 1.394 177.409 176.117 -0.170 0.000 1.133 31 I CA 1.655 62.783 61.300 -0.285 0.000 1.413 31 I CB -0.137 37.443 38.000 -0.700 0.000 1.073 31 I HN 0.426 nan 8.210 nan 0.000 0.424 32 H N -0.098 118.859 119.070 -0.189 0.000 2.521 32 H HA -0.127 4.429 4.556 0.000 0.000 0.286 32 H C 2.027 177.309 175.328 -0.077 0.000 1.034 32 H CA 1.020 56.993 56.048 -0.125 0.000 1.278 32 H CB 0.162 29.881 29.762 -0.072 0.000 1.386 32 H HN 0.387 nan 8.280 nan 0.000 0.567 33 L N -0.341 120.915 121.223 0.055 0.000 2.093 33 L HA -0.057 4.284 4.340 0.000 0.000 0.208 33 L C 1.821 178.689 176.870 -0.004 0.000 1.085 33 L CA 1.575 56.429 54.840 0.023 0.000 0.755 33 L CB -0.216 41.854 42.059 0.019 0.000 0.904 33 L HN -0.003 nan 8.230 nan 0.000 0.435 34 R N 0.200 120.688 120.500 -0.020 0.000 2.254 34 R HA 0.268 4.608 4.340 0.000 0.000 0.193 34 R C 0.025 176.300 176.300 -0.042 0.000 0.929 34 R CA 0.271 56.349 56.100 -0.037 0.000 1.038 34 R CB -0.173 30.095 30.300 -0.052 0.000 1.009 34 R HN 0.547 nan 8.270 nan 0.000 0.512 35 N N 1.659 120.334 118.700 -0.042 0.000 2.757 35 N HA 0.155 4.895 4.740 0.000 0.000 0.296 35 N C -2.206 173.300 175.510 -0.006 0.000 1.874 35 N CA -1.142 51.884 53.050 -0.040 0.000 0.885 35 N CB 1.537 39.972 38.487 -0.087 0.000 1.242 35 N HN -0.032 nan 8.380 nan 0.000 0.488 36 P HA -0.118 nan 4.420 nan 0.000 0.221 36 P C 1.167 178.301 177.300 -0.276 0.000 1.145 36 P CA 1.200 64.184 63.100 -0.193 0.000 0.795 36 P CB 0.240 31.854 31.700 -0.144 0.000 0.775 37 S N -1.753 113.887 115.700 -0.101 0.000 2.605 37 S HA 0.362 4.832 4.470 0.000 0.000 0.217 37 S C 1.038 175.661 174.600 0.038 0.000 0.958 37 S CA -0.374 57.796 58.200 -0.050 0.000 0.919 37 S CB -0.720 62.468 63.200 -0.019 0.000 0.780 37 S HN 0.150 nan 8.310 nan 0.000 0.507 38 A N 1.390 124.262 122.820 0.087 0.000 2.511 38 A HA 0.653 4.973 4.320 0.000 0.000 0.242 38 A C 0.447 178.267 177.584 0.393 0.000 1.069 38 A CA 0.126 52.260 52.037 0.161 0.000 0.763 38 A CB -0.161 18.808 19.000 -0.052 0.000 1.001 38 A HN 0.973 nan 8.150 nan 0.000 0.498 39 A N 2.295 125.376 122.820 0.435 0.000 2.343 39 A HA 0.598 4.918 4.320 0.000 0.000 0.316 39 A C -0.388 177.544 177.584 0.581 0.000 1.104 39 A CA -0.597 51.735 52.037 0.493 0.000 0.768 39 A CB 0.410 19.585 19.000 0.292 0.000 1.213 39 A HN 1.228 nan 8.150 nan 0.000 0.456 40 F N 2.929 123.097 119.950 0.364 0.000 2.602 40 F HA 0.227 4.754 4.527 0.000 0.000 0.385 40 F C 0.441 176.260 175.800 0.032 0.000 1.063 40 F CA 0.416 58.377 58.000 -0.065 0.000 1.233 40 F CB 0.236 39.149 39.000 -0.145 0.000 1.067 40 F HN 0.628 nan 8.300 nan 0.000 0.564 41 F N 5.687 125.053 119.950 -0.974 0.000 2.479 41 F HA 0.264 4.791 4.527 0.000 0.000 0.280 41 F C 0.542 175.781 175.800 -0.936 0.000 0.982 41 F CA 0.742 58.337 58.000 -0.675 0.000 1.276 41 F CB 0.357 39.126 39.000 -0.385 0.000 1.137 41 F HN 0.674 nan 8.300 nan 0.000 0.660 42 C N -1.257 117.384 119.300 -1.099 0.000 3.231 42 C HA 0.654 5.114 4.460 0.000 0.000 0.343 42 C C -0.849 173.886 174.990 -0.426 0.000 1.349 42 C CA -1.591 56.963 59.018 -0.774 0.000 1.209 42 C CB 0.394 27.905 27.740 -0.381 0.000 1.475 42 C HN 0.032 nan 8.230 nan 0.000 0.460 43 V N 1.652 121.544 119.914 -0.037 0.000 2.686 43 V HA 0.780 4.900 4.120 0.000 0.000 0.295 43 V C 0.750 176.952 176.094 0.180 0.000 1.057 43 V CA 0.998 63.373 62.300 0.126 0.000 1.012 43 V CB 1.200 33.149 31.823 0.211 0.000 1.006 43 V HN 1.643 nan 8.190 nan 0.000 0.477 44 A N 4.471 127.442 122.820 0.253 0.000 2.587 44 A HA 0.824 5.144 4.320 0.000 0.000 0.293 44 A C -0.785 176.687 177.584 -0.186 0.000 1.087 44 A CA -0.862 51.221 52.037 0.076 0.000 0.692 44 A CB 1.668 20.659 19.000 -0.015 0.000 1.291 44 A HN 0.754 nan 8.150 nan 0.000 0.407 45 R N 0.900 120.952 120.500 -0.747 0.000 2.393 45 R HA 0.590 4.930 4.340 0.000 0.000 0.310 45 R C -1.703 174.145 176.300 -0.754 0.000 0.968 45 R CA -0.665 54.714 56.100 -1.203 0.000 0.867 45 R CB 1.079 30.285 30.300 -1.823 0.000 1.124 45 R HN 0.619 nan 8.270 nan 0.000 0.450 46 L N 4.190 125.021 121.223 -0.653 0.000 2.259 46 L HA 0.279 4.619 4.340 0.000 0.000 0.288 46 L C -0.411 176.267 176.870 -0.321 0.000 1.051 46 L CA 0.094 54.596 54.840 -0.564 0.000 0.824 46 L CB 1.248 42.901 42.059 -0.677 0.000 1.206 46 L HN 0.627 nan 8.230 nan 0.000 0.429 47 Q N 3.055 122.718 119.800 -0.228 0.000 2.299 47 Q HA 0.138 4.478 4.340 0.000 0.000 0.246 47 Q C -0.276 175.753 176.000 0.047 0.000 0.935 47 Q CA 0.177 55.916 55.803 -0.108 0.000 0.887 47 Q CB 1.008 29.677 28.738 -0.114 0.000 1.223 47 Q HN 0.707 nan 8.270 nan 0.000 0.439 48 D N 1.356 121.761 120.400 0.008 0.000 2.870 48 D HA -0.231 4.409 4.640 0.000 0.000 0.228 48 D C -0.964 175.279 176.300 -0.096 0.000 1.147 48 D CA 1.009 54.988 54.000 -0.036 0.000 0.757 48 D CB -1.382 39.380 40.800 -0.064 0.000 1.091 48 D HN 0.256 nan 8.370 nan 0.000 0.429 49 F N 0.222 120.063 119.950 -0.182 0.000 2.563 49 F HA 0.452 4.979 4.527 0.000 0.000 0.316 49 F C 0.559 176.178 175.800 -0.303 0.000 1.076 49 F CA -0.836 57.017 58.000 -0.245 0.000 0.921 49 F CB 1.962 40.825 39.000 -0.228 0.000 1.209 49 F HN -0.355 nan 8.300 nan 0.000 0.462 50 K N 2.661 122.853 120.400 -0.347 0.000 2.292 50 K HA 0.590 4.910 4.320 0.000 0.000 0.257 50 K C -1.471 174.892 176.600 -0.395 0.000 0.940 50 K CA -0.887 55.145 56.287 -0.426 0.000 0.811 50 K CB 1.642 33.735 32.500 -0.679 0.000 1.120 50 K HN 0.609 nan 8.250 nan 0.000 0.428 51 L N 3.219 124.334 121.223 -0.180 0.000 2.380 51 L HA 0.314 4.654 4.340 0.000 0.000 0.273 51 L C -0.628 176.168 176.870 -0.124 0.000 1.138 51 L CA 0.818 55.553 54.840 -0.174 0.000 0.832 51 L CB 0.928 42.945 42.059 -0.070 0.000 1.124 51 L HN 0.755 nan 8.230 nan 0.000 0.454 52 D N 2.376 122.667 120.400 -0.183 0.000 2.579 52 D HA 0.538 5.178 4.640 0.000 0.000 0.257 52 D C -1.685 174.395 176.300 -0.367 0.000 1.176 52 D CA -0.205 53.793 54.000 -0.004 0.000 0.914 52 D CB 1.240 42.266 40.800 0.377 0.000 1.431 52 D HN 0.235 nan 8.370 nan 0.000 0.454 53 F N -0.195 119.866 119.950 0.186 0.000 2.565 53 F HA 0.789 5.317 4.527 0.000 0.000 0.313 53 F C 0.843 176.727 175.800 0.141 0.000 1.091 53 F CA -0.335 57.751 58.000 0.143 0.000 0.915 53 F CB 2.676 41.775 39.000 0.165 0.000 1.208 53 F HN 0.387 nan 8.300 nan 0.000 0.453 54 G N 0.936 109.874 108.800 0.230 0.000 2.550 54 G HA2 0.307 4.267 3.960 0.000 0.000 0.293 54 G HA3 0.307 4.267 3.960 0.000 0.000 0.293 54 G C -2.094 172.891 174.900 0.142 0.000 1.402 54 G CA -1.043 44.203 45.100 0.243 0.000 0.784 54 G HN 0.373 nan 8.290 nan 0.000 0.482 55 N N 1.099 119.907 118.700 0.180 0.000 2.527 55 N HA 0.363 5.103 4.740 0.000 0.000 0.236 55 N C -0.095 175.480 175.510 0.110 0.000 0.999 55 N CA -0.175 52.937 53.050 0.103 0.000 0.935 55 N CB 1.685 40.224 38.487 0.086 0.000 1.132 55 N HN 0.438 nan 8.380 nan 0.000 0.511 56 S N 1.978 117.702 115.700 0.040 0.000 2.533 56 S HA -0.024 4.446 4.470 0.000 0.000 0.282 56 S C 0.574 175.196 174.600 0.036 0.000 1.304 56 S CA 0.114 58.328 58.200 0.024 0.000 1.063 56 S CB 0.125 63.264 63.200 -0.102 0.000 0.881 56 S HN 0.466 nan 8.310 nan 0.000 0.493 57 Q N 2.421 122.250 119.800 0.049 0.000 2.481 57 Q HA -0.238 4.102 4.340 0.000 0.000 0.272 57 Q C 0.993 177.009 176.000 0.027 0.000 1.157 57 Q CA 1.253 57.075 55.803 0.031 0.000 0.935 57 Q CB -2.405 26.345 28.738 0.021 0.000 1.338 57 Q HN 1.646 nan 8.270 nan 0.000 0.494 58 G N -0.727 108.096 108.800 0.038 0.000 2.189 58 G HA2 -0.371 3.589 3.960 0.000 0.000 0.267 58 G HA3 -0.371 3.589 3.960 0.000 0.000 0.267 58 G C 0.116 175.034 174.900 0.030 0.000 0.975 58 G CA 0.956 46.076 45.100 0.032 0.000 0.644 58 G HN 0.383 nan 8.290 nan 0.000 0.537 59 K N 1.314 121.729 120.400 0.026 0.000 2.201 59 K HA 0.499 4.819 4.320 0.000 0.000 0.278 59 K C 0.080 176.688 176.600 0.013 0.000 1.027 59 K CA -0.217 56.080 56.287 0.015 0.000 0.909 59 K CB 1.118 33.622 32.500 0.007 0.000 1.062 59 K HN 0.093 nan 8.250 nan 0.000 0.465 60 T N 1.522 116.079 114.554 0.005 0.000 2.832 60 T HA 0.003 4.353 4.350 0.000 0.000 0.296 60 T C 0.328 174.993 174.700 -0.058 0.000 0.968 60 T CA -0.309 61.785 62.100 -0.010 0.000 1.107 60 T CB 1.033 69.903 68.868 0.003 0.000 0.916 60 T HN 0.551 nan 8.240 nan 0.000 0.517 61 S N 2.893 118.554 115.700 -0.065 0.000 2.596 61 S HA -0.048 4.422 4.470 0.000 0.000 0.298 61 S C 1.324 175.754 174.600 -0.283 0.000 1.255 61 S CA -0.339 57.799 58.200 -0.103 0.000 1.083 61 S CB 0.314 63.507 63.200 -0.012 0.000 0.837 61 S HN 0.577 nan 8.310 nan 0.000 0.499 62 Q N 3.642 123.255 119.800 -0.312 0.000 2.432 62 Q HA -0.003 4.338 4.340 0.000 0.000 0.205 62 Q C 1.954 177.576 176.000 -0.630 0.000 0.945 62 Q CA 0.935 56.420 55.803 -0.529 0.000 0.924 62 Q CB -0.482 28.099 28.738 -0.262 0.000 1.016 62 Q HN 0.825 nan 8.270 nan 0.000 0.503 63 T N -0.680 113.600 114.554 -0.457 0.000 2.770 63 T HA -0.118 4.232 4.350 0.000 0.000 0.263 63 T C 1.142 175.452 174.700 -0.650 0.000 1.039 63 T CA 1.122 62.882 62.100 -0.568 0.000 1.142 63 T CB -0.180 68.279 68.868 -0.682 0.000 0.868 63 T HN 0.440 nan 8.240 nan 0.000 0.435 64 W N -0.165 120.957 121.300 -0.296 0.000 2.907 64 W HA 0.267 4.927 4.660 0.000 0.000 0.271 64 W C 0.397 176.761 176.519 -0.259 0.000 1.253 64 W CA -0.446 56.757 57.345 -0.237 0.000 1.501 64 W CB 0.204 29.434 29.460 -0.382 0.000 1.047 64 W HN 0.295 nan 8.180 nan 0.000 0.610 65 H N -0.257 118.706 119.070 -0.177 0.000 2.770 65 H HA -0.100 4.456 4.556 0.000 0.000 0.309 65 H C 0.390 175.577 175.328 -0.235 0.000 1.206 65 H CA 1.218 57.035 56.048 -0.385 0.000 1.147 65 H CB -1.558 27.522 29.762 -1.138 0.000 1.422 65 H HN 0.349 nan 8.280 nan 0.000 0.420 66 G N -1.801 106.979 108.800 -0.033 0.000 2.441 66 G HA2 0.465 4.425 3.960 0.000 0.000 0.294 66 G HA3 0.465 4.425 3.960 0.000 0.000 0.294 66 G C -0.065 174.827 174.900 -0.013 0.000 1.393 66 G CA -0.209 44.895 45.100 0.006 0.000 0.796 66 G HN 0.446 nan 8.290 nan 0.000 0.494 67 G N -0.475 108.354 108.800 0.048 0.000 2.380 67 G HA2 0.529 4.490 3.960 0.000 0.000 0.242 67 G HA3 0.529 4.490 3.960 0.000 0.000 0.242 67 G C 0.487 175.447 174.900 0.101 0.000 1.298 67 G CA 0.341 45.511 45.100 0.115 0.000 0.878 67 G HN 1.190 nan 8.290 nan 0.000 0.542 68 I N -0.020 120.584 120.570 0.055 0.000 2.793 68 I HA 0.786 4.956 4.170 0.000 0.000 0.313 68 I C 0.597 176.907 176.117 0.323 0.000 0.998 68 I CA -1.371 59.926 61.300 -0.005 0.000 1.140 68 I CB 1.876 39.809 38.000 -0.112 0.000 1.327 68 I HN 0.534 nan 8.210 nan 0.000 0.491 69 A N 2.556 125.661 122.820 0.475 0.000 2.440 69 A HA 0.559 4.879 4.320 0.000 0.000 0.251 69 A C 0.111 177.875 177.584 0.299 0.000 1.089 69 A CA 0.127 52.288 52.037 0.206 0.000 0.779 69 A CB 0.316 19.472 19.000 0.260 0.000 1.022 69 A HN 0.874 nan 8.150 nan 0.000 0.492 70 T N 0.812 115.418 114.554 0.088 0.000 2.816 70 T HA 0.649 4.999 4.350 0.000 0.000 0.299 70 T C -0.968 173.704 174.700 -0.047 0.000 1.230 70 T CA -0.194 61.992 62.100 0.145 0.000 1.007 70 T CB 0.786 69.517 68.868 -0.227 0.000 1.289 70 T HN 1.108 nan 8.240 nan 0.000 0.508 71 I N 0.623 121.190 120.570 -0.005 0.000 2.828 71 I HA 0.932 5.102 4.170 0.000 0.000 0.302 71 I C -1.527 174.778 176.117 0.314 0.000 1.101 71 I CA -1.408 59.878 61.300 -0.024 0.000 1.031 71 I CB 2.225 40.058 38.000 -0.278 0.000 1.231 71 I HN 0.720 nan 8.210 nan 0.000 0.427 72 F N 0.880 120.938 119.950 0.180 0.000 2.631 72 F HA 0.594 5.121 4.527 0.000 0.000 0.308 72 F C -0.897 174.742 175.800 -0.269 0.000 1.097 72 F CA -1.044 56.987 58.000 0.052 0.000 0.952 72 F CB 1.276 40.314 39.000 0.064 0.000 1.307 72 F HN 0.547 nan 8.300 nan 0.000 0.450 73 Q N 1.539 121.081 119.800 -0.430 0.000 2.311 73 Q HA 0.429 4.769 4.340 0.000 0.000 0.272 73 Q C -0.519 175.310 176.000 -0.286 0.000 1.012 73 Q CA 0.104 55.445 55.803 -0.770 0.000 0.891 73 Q CB 1.069 29.423 28.738 -0.640 0.000 1.201 73 Q HN 0.698 nan 8.270 nan 0.000 0.391 74 S N 3.593 119.096 115.700 -0.328 0.000 2.446 74 S HA 0.338 4.808 4.470 0.000 0.000 0.230 74 S C -2.763 171.763 174.600 -0.123 0.000 1.051 74 S CA -1.454 56.653 58.200 -0.154 0.000 1.113 74 S CB 0.737 63.815 63.200 -0.204 0.000 1.184 74 S HN 0.249 nan 8.310 nan 0.000 0.435 75 P HA 0.307 nan 4.420 nan 0.000 0.262 75 P C 1.107 178.386 177.300 -0.035 0.000 1.182 75 P CA 1.563 64.628 63.100 -0.058 0.000 0.761 75 P CB 0.506 32.181 31.700 -0.040 0.000 0.795 76 G N 2.319 111.102 108.800 -0.029 0.000 2.349 76 G HA2 -0.166 3.794 3.960 0.000 0.000 0.213 76 G HA3 -0.166 3.794 3.960 0.000 0.000 0.213 76 G C 0.029 174.928 174.900 -0.003 0.000 1.044 76 G CA -0.305 44.789 45.100 -0.010 0.000 0.633 76 G HN 0.498 nan 8.290 nan 0.000 0.506 77 D N 1.645 122.034 120.400 -0.018 0.000 2.387 77 D HA 0.591 5.231 4.640 0.000 0.000 0.251 77 D C 0.608 176.906 176.300 -0.003 0.000 1.141 77 D CA 0.385 54.383 54.000 -0.005 0.000 0.987 77 D CB 1.137 41.913 40.800 -0.039 0.000 1.116 77 D HN 0.782 nan 8.370 nan 0.000 0.491 78 E N -1.577 118.640 120.200 0.029 0.000 2.393 78 E HA 0.628 4.978 4.350 0.000 0.000 0.273 78 E C -1.583 175.032 176.600 0.024 0.000 0.918 78 E CA -0.987 55.398 56.400 -0.024 0.000 0.773 78 E CB 1.715 31.382 29.700 -0.055 0.000 1.275 78 E HN 0.052 nan 8.360 nan 0.000 0.451 79 V N 1.793 121.646 119.914 -0.101 0.000 2.483 79 V HA 0.329 4.449 4.120 0.000 0.000 0.297 79 V C -1.220 174.718 176.094 -0.260 0.000 1.027 79 V CA -0.692 61.572 62.300 -0.060 0.000 0.855 79 V CB 0.887 32.696 31.823 -0.024 0.000 0.995 79 V HN 0.668 nan 8.190 nan 0.000 0.424 80 W N 2.718 123.578 121.300 -0.735 0.000 2.448 80 W HA 0.783 5.443 4.660 0.000 0.000 0.339 80 W C 0.694 177.041 176.519 -0.287 0.000 1.124 80 W CA 0.329 57.336 57.345 -0.563 0.000 1.262 80 W CB 1.896 30.828 29.460 -0.880 0.000 1.251 80 W HN 0.831 nan 8.180 nan 0.000 0.597 81 G N -0.283 108.594 108.800 0.129 0.000 2.548 81 G HA2 0.516 4.477 3.960 0.000 0.000 0.301 81 G HA3 0.516 4.477 3.960 0.000 0.000 0.301 81 G C -2.265 172.548 174.900 -0.145 0.000 1.349 81 G CA -0.854 44.094 45.100 -0.253 0.000 0.792 81 G HN 0.276 nan 8.290 nan 0.000 0.481 82 V N 0.162 119.863 119.914 -0.354 0.000 2.459 82 V HA 0.542 4.662 4.120 0.000 0.000 0.295 82 V C 0.011 175.813 176.094 -0.487 0.000 1.029 82 V CA -0.665 61.416 62.300 -0.364 0.000 0.874 82 V CB 1.567 33.113 31.823 -0.462 0.000 0.985 82 V HN 0.585 nan 8.190 nan 0.000 0.438 83 V N 4.172 123.848 119.914 -0.396 0.000 2.406 83 V HA 0.358 4.478 4.120 0.000 0.000 0.272 83 V C -0.700 175.111 176.094 -0.472 0.000 1.043 83 V CA -0.490 61.649 62.300 -0.268 0.000 0.915 83 V CB 0.980 32.787 31.823 -0.027 0.000 0.988 83 V HN 0.877 nan 8.190 nan 0.000 0.466 84 W N 3.723 124.966 121.300 -0.095 0.000 2.529 84 W HA 0.545 5.205 4.660 -0.000 0.000 0.321 84 W C 0.222 176.666 176.519 -0.125 0.000 1.047 84 W CA -0.702 56.623 57.345 -0.034 0.000 1.216 84 W CB 1.370 30.878 29.460 0.081 0.000 1.357 84 W HN 0.337 nan 8.180 nan 0.000 0.489 85 K N 4.112 124.589 120.400 0.128 0.000 2.227 85 K HA 0.620 4.940 4.320 0.000 0.000 0.280 85 K C -0.711 175.842 176.600 -0.077 0.000 1.041 85 K CA -0.198 56.035 56.287 -0.091 0.000 0.905 85 K CB 0.598 33.088 32.500 -0.016 0.000 1.068 85 K HN 0.589 nan 8.250 nan 0.000 0.470 86 M N 2.602 121.996 119.600 -0.344 0.000 2.550 86 M HA 0.233 4.713 4.480 0.000 0.000 0.292 86 M C -0.409 175.766 176.300 -0.209 0.000 1.221 86 M CA -0.968 54.148 55.300 -0.307 0.000 0.873 86 M CB 1.980 34.292 32.600 -0.478 0.000 1.727 86 M HN 0.558 nan 8.290 nan 0.000 0.459 87 N N 1.419 120.120 118.700 0.002 0.000 2.492 87 N HA 0.079 4.819 4.740 0.000 0.000 0.260 87 N C 0.205 175.887 175.510 0.285 0.000 1.215 87 N CA 0.540 53.654 53.050 0.107 0.000 0.923 87 N CB 1.092 39.625 38.487 0.077 0.000 1.092 87 N HN 0.612 nan 8.380 nan 0.000 0.448 88 K N 0.544 121.115 120.400 0.285 0.000 2.360 88 K HA -0.086 4.234 4.320 0.000 0.000 0.201 88 K C 1.610 178.280 176.600 0.116 0.000 1.046 88 K CA 0.952 57.394 56.287 0.259 0.000 0.945 88 K CB 0.062 32.644 32.500 0.137 0.000 0.750 88 K HN 0.612 nan 8.250 nan 0.000 0.464 89 S N -0.048 115.716 115.700 0.107 0.000 2.515 89 S HA -0.076 4.394 4.470 0.000 0.000 0.231 89 S C 1.090 175.730 174.600 0.066 0.000 0.987 89 S CA 0.829 59.065 58.200 0.061 0.000 0.936 89 S CB -0.260 62.968 63.200 0.048 0.000 0.766 89 S HN 0.341 nan 8.310 nan 0.000 0.528 90 N N 0.317 119.099 118.700 0.137 0.000 2.336 90 N HA 0.215 4.955 4.740 0.000 0.000 0.189 90 N C 1.018 176.593 175.510 0.108 0.000 1.113 90 N CA -0.090 53.040 53.050 0.132 0.000 0.858 90 N CB 0.004 38.597 38.487 0.177 0.000 0.970 90 N HN 0.140 nan 8.380 nan 0.000 0.471 91 L N 1.830 123.059 121.223 0.010 0.000 1.970 91 L HA -0.145 4.195 4.340 0.000 0.000 0.212 91 L C 1.761 178.576 176.870 -0.091 0.000 1.071 91 L CA 1.763 56.487 54.840 -0.193 0.000 0.751 91 L CB -0.834 41.021 42.059 -0.341 0.000 0.889 91 L HN 0.160 nan 8.230 nan 0.000 0.432 92 N N -1.112 117.551 118.700 -0.061 0.000 2.120 92 N HA -0.173 4.567 4.740 0.000 0.000 0.188 92 N C 2.109 177.600 175.510 -0.031 0.000 1.024 92 N CA 1.442 54.468 53.050 -0.039 0.000 0.852 92 N CB -0.509 37.960 38.487 -0.031 0.000 1.003 92 N HN 0.333 nan 8.380 nan 0.000 0.424 93 S N 0.357 116.042 115.700 -0.026 0.000 2.374 93 S HA -0.098 4.372 4.470 0.000 0.000 0.227 93 S C 1.840 176.402 174.600 -0.063 0.000 1.037 93 S CA 0.824 59.003 58.200 -0.035 0.000 1.024 93 S CB -0.319 62.866 63.200 -0.024 0.000 0.861 93 S HN 0.236 nan 8.310 nan 0.000 0.456 94 L N 1.708 122.898 121.223 -0.056 0.000 2.056 94 L HA -0.011 4.329 4.340 0.000 0.000 0.207 94 L C 1.775 178.546 176.870 -0.164 0.000 1.078 94 L CA 1.986 56.755 54.840 -0.118 0.000 0.749 94 L CB -0.838 41.182 42.059 -0.065 0.000 0.901 94 L HN 0.184 nan 8.230 nan 0.000 0.433 95 D N -0.318 120.062 120.400 -0.033 0.000 2.116 95 D HA -0.212 4.428 4.640 0.000 0.000 0.193 95 D C 2.122 178.367 176.300 -0.091 0.000 0.998 95 D CA 1.222 55.221 54.000 -0.003 0.000 0.836 95 D CB -0.085 40.751 40.800 0.060 0.000 0.951 95 D HN 0.376 nan 8.370 nan 0.000 0.449 96 E N 0.408 120.563 120.200 -0.074 0.000 2.085 96 E HA -0.187 4.163 4.350 0.000 0.000 0.194 96 E C 2.106 178.644 176.600 -0.102 0.000 0.994 96 E CA 0.900 57.259 56.400 -0.068 0.000 0.801 96 E CB -0.076 29.593 29.700 -0.051 0.000 0.743 96 E HN 0.487 nan 8.360 nan 0.000 0.453 97 Q N -0.323 119.386 119.800 -0.151 0.000 2.119 97 Q HA -0.057 4.283 4.340 0.000 0.000 0.201 97 Q C 1.918 177.778 176.000 -0.233 0.000 0.972 97 Q CA 1.265 56.966 55.803 -0.170 0.000 0.847 97 Q CB -0.059 28.567 28.738 -0.188 0.000 0.903 97 Q HN 0.169 nan 8.270 nan 0.000 0.433 98 A N 0.300 122.887 122.820 -0.389 0.000 2.206 98 A HA 0.227 4.547 4.320 0.000 0.000 0.211 98 A C 1.440 178.949 177.584 -0.126 0.000 1.158 98 A CA 0.692 52.422 52.037 -0.512 0.000 0.761 98 A CB -0.530 17.780 19.000 -1.149 0.000 0.801 98 A HN 0.443 nan 8.150 nan 0.000 0.473 99 G N -0.988 107.779 108.800 -0.056 0.000 2.273 99 G HA2 -0.248 3.712 3.960 0.000 0.000 0.280 99 G HA3 -0.248 3.712 3.960 0.000 0.000 0.280 99 G C 0.805 175.756 174.900 0.084 0.000 1.047 99 G CA 0.409 45.533 45.100 0.040 0.000 0.869 99 G HN 0.584 nan 8.290 nan 0.000 0.502 100 V N -0.079 119.875 119.914 0.067 0.000 2.332 100 V HA -0.208 3.912 4.120 0.000 0.000 0.248 100 V C 2.840 178.984 176.094 0.083 0.000 1.055 100 V CA 2.810 65.180 62.300 0.117 0.000 1.038 100 V CB -0.377 31.530 31.823 0.140 0.000 0.651 100 V HN 0.607 nan 8.190 nan 0.000 0.450 101 K N 0.540 120.972 120.400 0.052 0.000 2.211 101 K HA -0.080 4.240 4.320 0.000 0.000 0.203 101 K C 2.007 178.629 176.600 0.036 0.000 1.050 101 K CA 1.499 57.808 56.287 0.038 0.000 0.945 101 K CB -0.171 32.342 32.500 0.022 0.000 0.732 101 K HN 0.641 nan 8.250 nan 0.000 0.451 102 S N -0.657 115.066 115.700 0.039 0.000 2.593 102 S HA 0.147 4.617 4.470 0.000 0.000 0.217 102 S C 1.214 175.839 174.600 0.043 0.000 0.966 102 S CA 0.165 58.386 58.200 0.035 0.000 0.914 102 S CB 0.534 63.752 63.200 0.029 0.000 0.776 102 S HN 0.398 nan 8.310 nan 0.000 0.523 103 G N 1.485 110.320 108.800 0.058 0.000 2.147 103 G HA2 -0.251 3.710 3.960 0.000 0.000 0.244 103 G HA3 -0.251 3.710 3.960 0.000 0.000 0.244 103 G C 0.646 175.580 174.900 0.057 0.000 1.005 103 G CA 0.514 45.650 45.100 0.061 0.000 0.713 103 G HN 0.361 nan 8.290 nan 0.000 0.515 104 M N -1.606 118.041 119.600 0.078 0.000 2.287 104 M HA 0.309 4.789 4.480 0.000 0.000 0.266 104 M C 0.786 177.045 176.300 -0.069 0.000 1.079 104 M CA 1.068 56.388 55.300 0.033 0.000 1.146 104 M CB -0.494 32.175 32.600 0.115 0.000 1.374 104 M HN 0.292 nan 8.290 nan 0.000 0.435 105 Y N -1.916 118.433 120.300 0.081 0.000 2.576 105 Y HA 0.576 5.126 4.550 0.000 0.000 0.346 105 Y C -0.397 175.610 175.900 0.178 0.000 1.018 105 Y CA -1.286 56.900 58.100 0.144 0.000 1.050 105 Y CB 1.722 40.279 38.460 0.161 0.000 1.280 105 Y HN -0.282 nan 8.280 nan 0.000 0.474 106 V N 2.237 122.376 119.914 0.375 0.000 2.667 106 V HA 0.552 4.672 4.120 0.000 0.000 0.308 106 V C -0.841 175.442 176.094 0.314 0.000 1.048 106 V CA -0.850 61.618 62.300 0.281 0.000 0.928 106 V CB 1.837 33.771 31.823 0.185 0.000 1.004 106 V HN 0.573 nan 8.190 nan 0.000 0.444 107 V N 7.347 127.378 119.914 0.195 0.000 2.572 107 V HA 0.276 4.396 4.120 0.000 0.000 0.291 107 V C 0.318 176.399 176.094 -0.022 0.000 1.039 107 V CA 0.317 62.606 62.300 -0.018 0.000 1.055 107 V CB 0.733 32.530 31.823 -0.042 0.000 0.969 107 V HN 0.739 nan 8.190 nan 0.000 0.482 108 I N 1.325 121.844 120.570 -0.086 0.000 3.067 108 I HA 0.762 4.932 4.170 0.000 0.000 0.312 108 I C -0.412 175.673 176.117 -0.055 0.000 1.073 108 I CA -0.900 60.391 61.300 -0.015 0.000 1.016 108 I CB 2.226 40.263 38.000 0.062 0.000 1.227 108 I HN 0.564 nan 8.210 nan 0.000 0.456 109 E N 2.485 122.669 120.200 -0.027 0.000 2.183 109 E HA 0.647 4.997 4.350 0.000 0.000 0.271 109 E C -1.484 175.081 176.600 -0.058 0.000 0.919 109 E CA -0.807 55.569 56.400 -0.040 0.000 0.781 109 E CB 2.389 32.071 29.700 -0.031 0.000 1.140 109 E HN 0.644 nan 8.360 nan 0.000 0.402 110 V N 0.532 120.379 119.914 -0.111 0.000 3.040 110 V HA 0.622 4.742 4.120 0.000 0.000 0.312 110 V C -1.011 174.955 176.094 -0.213 0.000 1.115 110 V CA -1.123 61.056 62.300 -0.202 0.000 0.998 110 V CB 1.850 33.442 31.823 -0.386 0.000 1.042 110 V HN 0.583 nan 8.190 nan 0.000 0.433 111 K N 2.032 122.297 120.400 -0.225 0.000 2.339 111 K HA 0.752 5.072 4.320 0.000 0.000 0.264 111 K C -0.707 175.709 176.600 -0.307 0.000 0.986 111 K CA -0.620 55.540 56.287 -0.212 0.000 0.866 111 K CB 2.033 34.454 32.500 -0.131 0.000 1.103 111 K HN 0.883 nan 8.250 nan 0.000 0.441 112 V N -0.703 119.002 119.914 -0.348 0.000 2.881 112 V HA 0.883 5.003 4.120 0.000 0.000 0.316 112 V C -0.431 175.493 176.094 -0.284 0.000 1.070 112 V CA -1.103 60.933 62.300 -0.440 0.000 0.976 112 V CB 1.688 33.104 31.823 -0.678 0.000 1.038 112 V HN 0.739 nan 8.190 nan 0.000 0.446 113 A N 2.209 124.847 122.820 -0.303 0.000 2.303 113 A HA 0.770 5.090 4.320 0.000 0.000 0.320 113 A C 0.441 177.921 177.584 -0.173 0.000 1.192 113 A CA -0.010 51.904 52.037 -0.205 0.000 0.821 113 A CB 0.694 19.576 19.000 -0.196 0.000 1.188 113 A HN 1.517 nan 8.150 nan 0.000 0.492 114 T N 0.558 115.070 114.554 -0.070 0.000 2.802 114 T HA 0.122 4.472 4.350 0.000 0.000 0.305 114 T C 0.910 175.649 174.700 0.065 0.000 1.053 114 T CA 0.190 62.295 62.100 0.009 0.000 1.058 114 T CB 0.337 69.206 68.868 0.002 0.000 0.988 114 T HN 0.664 nan 8.240 nan 0.000 0.539 115 Q N 0.154 120.054 119.800 0.166 0.000 2.297 115 Q HA -0.128 4.212 4.340 0.000 0.000 0.208 115 Q C 1.664 177.722 176.000 0.097 0.000 0.981 115 Q CA 1.584 57.509 55.803 0.203 0.000 0.876 115 Q CB -0.129 28.710 28.738 0.168 0.000 0.921 115 Q HN 0.769 nan 8.270 nan 0.000 0.446 116 E N -1.059 119.171 120.200 0.050 0.000 2.489 116 E HA 0.094 4.444 4.350 0.000 0.000 0.193 116 E C 0.762 177.369 176.600 0.011 0.000 1.057 116 E CA 0.509 56.923 56.400 0.023 0.000 0.866 116 E CB 0.575 30.279 29.700 0.006 0.000 0.916 116 E HN 0.428 nan 8.360 nan 0.000 0.500 117 G N 1.262 110.066 108.800 0.008 0.000 2.157 117 G HA2 -0.330 3.630 3.960 0.000 0.000 0.239 117 G HA3 -0.330 3.630 3.960 0.000 0.000 0.239 117 G C 0.208 175.092 174.900 -0.026 0.000 0.982 117 G CA 0.044 45.136 45.100 -0.012 0.000 0.650 117 G HN 0.214 nan 8.290 nan 0.000 0.527 118 K N 1.284 121.670 120.400 -0.023 0.000 2.297 118 K HA 0.421 4.741 4.320 0.000 0.000 0.286 118 K C 0.750 177.326 176.600 -0.040 0.000 1.053 118 K CA -0.158 56.115 56.287 -0.023 0.000 0.940 118 K CB 0.341 32.835 32.500 -0.010 0.000 1.019 118 K HN 0.530 nan 8.250 nan 0.000 0.475 119 E N 4.908 125.080 120.200 -0.046 0.000 2.313 119 E HA 0.273 4.623 4.350 0.000 0.000 0.276 119 E C -0.760 175.809 176.600 -0.052 0.000 1.031 119 E CA -0.438 55.920 56.400 -0.069 0.000 0.857 119 E CB 0.751 30.405 29.700 -0.076 0.000 1.040 119 E HN 0.401 nan 8.360 nan 0.000 0.408 120 I N 2.523 123.048 120.570 -0.076 0.000 2.545 120 I HA 0.271 4.441 4.170 0.000 0.000 0.292 120 I C -0.474 175.582 176.117 -0.102 0.000 1.040 120 I CA -1.177 60.086 61.300 -0.061 0.000 1.068 120 I CB 2.321 40.303 38.000 -0.030 0.000 1.251 120 I HN 0.494 nan 8.210 nan 0.000 0.424 121 T N 4.387 118.892 114.554 -0.082 0.000 2.771 121 T HA 0.414 4.764 4.350 0.000 0.000 0.291 121 T C -0.449 174.211 174.700 -0.066 0.000 0.954 121 T CA -0.160 61.892 62.100 -0.080 0.000 1.045 121 T CB 0.434 69.270 68.868 -0.054 0.000 0.917 121 T HN 0.564 nan 8.240 nan 0.000 0.484 122 C N 2.945 122.207 119.300 -0.064 0.000 2.802 122 C HA 0.615 5.075 4.460 0.000 0.000 0.307 122 C C 0.416 175.439 174.990 0.054 0.000 1.222 122 C CA -1.202 57.822 59.018 0.009 0.000 1.580 122 C CB 1.768 29.512 27.740 0.005 0.000 2.119 122 C HN 0.899 nan 8.230 nan 0.000 0.479 123 R N 1.451 122.053 120.500 0.169 0.000 2.441 123 R HA 0.606 4.946 4.340 0.000 0.000 0.284 123 R C -0.033 176.378 176.300 0.184 0.000 1.070 123 R CA 0.401 56.572 56.100 0.118 0.000 1.047 123 R CB 0.930 31.326 30.300 0.159 0.000 1.016 123 R HN 0.896 nan 8.270 nan 0.000 0.477 124 S N 1.845 117.529 115.700 -0.026 0.000 2.880 124 S HA 0.596 5.066 4.470 0.000 0.000 0.308 124 S C -1.978 172.411 174.600 -0.351 0.000 1.195 124 S CA -0.620 57.624 58.200 0.074 0.000 0.866 124 S CB 0.799 64.180 63.200 0.301 0.000 1.254 124 S HN 0.493 nan 8.310 nan 0.000 0.571 125 Y N 0.550 121.042 120.300 0.320 0.000 2.562 125 Y HA 0.705 5.255 4.550 0.000 0.000 0.345 125 Y C -0.681 175.516 175.900 0.495 0.000 1.045 125 Y CA -1.066 57.218 58.100 0.307 0.000 1.028 125 Y CB 1.644 40.169 38.460 0.108 0.000 1.297 125 Y HN 0.680 nan 8.280 nan 0.000 0.463 126 L N -0.709 120.899 121.223 0.642 0.000 2.479 126 L HA 0.742 5.082 4.340 0.000 0.000 0.255 126 L C -1.219 175.847 176.870 0.325 0.000 1.026 126 L CA -1.563 53.613 54.840 0.561 0.000 0.842 126 L CB 1.663 43.953 42.059 0.385 0.000 1.444 126 L HN 0.547 nan 8.230 nan 0.000 0.409 127 M N 0.892 120.495 119.600 0.006 0.000 2.216 127 M HA 0.401 4.881 4.480 0.000 0.000 0.356 127 M C 0.613 176.984 176.300 0.118 0.000 1.205 127 M CA 0.014 55.222 55.300 -0.153 0.000 1.122 127 M CB 1.589 33.919 32.600 -0.449 0.000 1.571 127 M HN 0.937 nan 8.290 nan 0.000 0.464 128 T N -2.468 112.163 114.554 0.130 0.000 2.990 128 T HA 0.164 4.514 4.350 0.000 0.000 0.250 128 T C 0.264 175.041 174.700 0.127 0.000 1.041 128 T CA -0.055 62.132 62.100 0.145 0.000 1.010 128 T CB 0.064 68.995 68.868 0.105 0.000 1.003 128 T HN 0.592 nan 8.240 nan 0.000 0.499 129 N N 1.200 119.985 118.700 0.143 0.000 2.607 129 N HA 0.396 5.136 4.740 0.000 0.000 0.271 129 N C -1.661 173.934 175.510 0.140 0.000 1.142 129 N CA -0.853 52.245 53.050 0.079 0.000 0.810 129 N CB 1.041 39.551 38.487 0.038 0.000 1.306 129 N HN 0.581 nan 8.380 nan 0.000 0.536 130 Y N -0.517 119.755 120.300 -0.046 0.000 2.638 130 Y HA 0.644 5.194 4.550 0.000 0.000 0.335 130 Y C -1.188 174.695 175.900 -0.029 0.000 1.155 130 Y CA -1.090 56.986 58.100 -0.041 0.000 1.046 130 Y CB 0.968 39.397 38.460 -0.052 0.000 1.303 130 Y HN 0.123 nan 8.280 nan 0.000 0.460 131 E N 0.993 121.224 120.200 0.052 0.000 2.166 131 E HA 0.404 4.754 4.350 0.000 0.000 0.275 131 E C -0.981 175.724 176.600 0.176 0.000 0.941 131 E CA -1.070 55.321 56.400 -0.014 0.000 0.784 131 E CB 1.818 31.527 29.700 0.016 0.000 1.115 131 E HN 0.602 nan 8.360 nan 0.000 0.399 132 S N 1.823 117.584 115.700 0.101 0.000 2.515 132 S HA 0.380 4.850 4.470 0.000 0.000 0.285 132 S C -0.743 173.972 174.600 0.191 0.000 1.265 132 S CA -0.180 58.166 58.200 0.244 0.000 1.079 132 S CB -0.037 63.254 63.200 0.153 0.000 0.877 132 S HN 0.530 nan 8.310 nan 0.000 0.493 133 A N 6.723 129.681 122.820 0.229 0.000 2.517 133 A HA 0.736 5.056 4.320 0.000 0.000 0.297 133 A C -2.994 174.701 177.584 0.185 0.000 1.050 133 A CA -1.566 50.572 52.037 0.169 0.000 0.694 133 A CB 1.356 20.435 19.000 0.132 0.000 1.277 133 A HN 0.570 nan 8.150 nan 0.000 0.400 134 P HA 0.282 nan 4.420 nan 0.000 0.269 134 P C -2.661 174.644 177.300 0.009 0.000 1.215 134 P CA -0.893 62.243 63.100 0.061 0.000 0.780 134 P CB -0.091 31.630 31.700 0.035 0.000 0.898 135 P HA 0.004 nan 4.420 nan 0.000 0.272 135 P C 0.032 177.330 177.300 -0.003 0.000 1.240 135 P CA 0.042 63.080 63.100 -0.103 0.000 0.791 135 P CB 0.320 31.797 31.700 -0.372 0.000 0.978 136 S N 0.825 116.578 115.700 0.089 0.000 2.603 136 S HA 0.214 4.684 4.470 0.000 0.000 0.268 136 S C -1.758 172.930 174.600 0.147 0.000 1.317 136 S CA -0.984 57.305 58.200 0.147 0.000 1.012 136 S CB -0.216 63.092 63.200 0.179 0.000 0.926 136 S HN 0.271 nan 8.310 nan 0.000 0.539 137 P HA -0.116 nan 4.420 nan 0.000 0.217 137 P C 1.227 178.610 177.300 0.138 0.000 1.148 137 P CA 1.234 64.401 63.100 0.113 0.000 0.828 137 P CB 0.018 31.785 31.700 0.113 0.000 0.783 138 Q N -2.336 117.603 119.800 0.231 0.000 2.083 138 Q HA -0.165 4.176 4.340 0.000 0.000 0.198 138 Q C 2.055 178.237 176.000 0.303 0.000 0.969 138 Q CA 1.208 57.181 55.803 0.284 0.000 0.838 138 Q CB -1.134 27.827 28.738 0.373 0.000 0.900 138 Q HN 0.265 nan 8.270 nan 0.000 0.436 139 Y N 1.531 121.900 120.300 0.115 0.000 2.145 139 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 139 Y C 2.144 177.923 175.900 -0.202 0.000 1.145 139 Y CA 1.743 59.706 58.100 -0.229 0.000 1.148 139 Y CB -0.086 38.194 38.460 -0.301 0.000 0.981 139 Y HN 0.000 nan 8.280 nan 0.000 0.507 140 K N 0.334 120.660 120.400 -0.123 0.000 2.097 140 K HA -0.199 4.121 4.320 0.000 0.000 0.206 140 K C 2.020 178.540 176.600 -0.134 0.000 1.049 140 K CA 1.706 57.877 56.287 -0.193 0.000 0.933 140 K CB -0.092 32.327 32.500 -0.136 0.000 0.717 140 K HN 0.280 nan 8.250 nan 0.000 0.442 141 K N 0.420 120.789 120.400 -0.051 0.000 2.025 141 K HA -0.101 4.219 4.320 0.000 0.000 0.207 141 K C 2.122 178.703 176.600 -0.032 0.000 1.049 141 K CA 1.214 57.491 56.287 -0.016 0.000 0.933 141 K CB -0.132 32.392 32.500 0.040 0.000 0.714 141 K HN 0.140 nan 8.250 nan 0.000 0.438 142 I N 1.662 122.207 120.570 -0.040 0.000 2.163 142 I HA -0.282 3.888 4.170 0.000 0.000 0.243 142 I C 2.392 178.440 176.117 -0.114 0.000 1.085 142 I CA 1.584 62.856 61.300 -0.046 0.000 1.347 142 I CB -0.850 37.130 38.000 -0.032 0.000 1.044 142 I HN 0.181 nan 8.210 nan 0.000 0.408 143 I N 0.060 120.487 120.570 -0.238 0.000 2.226 143 I HA -0.365 3.805 4.170 0.000 0.000 0.245 143 I C 2.931 179.002 176.117 -0.076 0.000 1.100 143 I CA 1.181 62.367 61.300 -0.189 0.000 1.374 143 I CB -0.310 37.535 38.000 -0.259 0.000 1.057 143 I HN 0.364 nan 8.210 nan 0.000 0.413 144 C N 0.850 120.106 119.300 -0.074 0.000 2.446 144 C HA -0.164 4.296 4.460 0.000 0.000 0.277 144 C C 2.913 177.890 174.990 -0.021 0.000 1.275 144 C CA 0.870 59.864 59.018 -0.041 0.000 1.727 144 C CB -0.660 27.053 27.740 -0.044 0.000 2.010 144 C HN 0.412 nan 8.230 nan 0.000 0.486 145 M N 0.595 120.183 119.600 -0.019 0.000 2.086 145 M HA -0.038 4.442 4.480 0.000 0.000 0.261 145 M C 2.318 178.620 176.300 0.004 0.000 1.067 145 M CA 2.152 57.450 55.300 -0.004 0.000 1.116 145 M CB -0.829 31.776 32.600 0.008 0.000 1.348 145 M HN 0.622 nan 8.290 nan 0.000 0.407 146 G N -0.358 108.447 108.800 0.010 0.000 2.408 146 G HA2 -0.105 3.855 3.960 0.000 0.000 0.217 146 G HA3 -0.105 3.855 3.960 0.000 0.000 0.217 146 G C 1.606 176.525 174.900 0.032 0.000 1.150 146 G CA 0.907 46.028 45.100 0.036 0.000 0.776 146 G HN 0.541 nan 8.290 nan 0.000 0.542 147 A N 0.788 123.628 122.820 0.033 0.000 1.883 147 A HA -0.062 4.258 4.320 0.000 0.000 0.217 147 A C 2.205 179.797 177.584 0.014 0.000 1.186 147 A CA 2.260 54.328 52.037 0.052 0.000 0.624 147 A CB -0.420 18.627 19.000 0.079 0.000 0.822 147 A HN 0.417 nan 8.150 nan 0.000 0.444 148 K N -0.355 120.042 120.400 -0.004 0.000 2.007 148 K HA -0.161 4.159 4.320 0.000 0.000 0.206 148 K C 2.150 178.727 176.600 -0.039 0.000 1.047 148 K CA 1.495 57.768 56.287 -0.023 0.000 0.937 148 K CB -0.236 32.251 32.500 -0.022 0.000 0.718 148 K HN 0.579 nan 8.250 nan 0.000 0.438 149 E N 0.173 120.353 120.200 -0.033 0.000 2.085 149 E HA -0.210 4.140 4.350 0.000 0.000 0.194 149 E C 0.764 177.300 176.600 -0.107 0.000 0.994 149 E CA 1.193 57.561 56.400 -0.053 0.000 0.801 149 E CB 0.042 29.726 29.700 -0.026 0.000 0.743 149 E HN 0.296 nan 8.360 nan 0.000 0.453 150 N N -0.297 118.344 118.700 -0.098 0.000 2.268 150 N HA 0.072 4.812 4.740 0.000 0.000 0.204 150 N C 0.130 175.565 175.510 -0.124 0.000 1.124 150 N CA 0.829 53.772 53.050 -0.178 0.000 0.838 150 N CB 1.028 39.450 38.487 -0.108 0.000 0.994 150 N HN 0.302 nan 8.380 nan 0.000 0.489 151 G N 1.189 109.933 108.800 -0.095 0.000 2.272 151 G HA2 -0.270 3.690 3.960 0.000 0.000 0.280 151 G HA3 -0.270 3.690 3.960 0.000 0.000 0.280 151 G C -0.209 174.649 174.900 -0.069 0.000 1.067 151 G CA -0.195 44.857 45.100 -0.081 0.000 0.902 151 G HN 0.179 nan 8.290 nan 0.000 0.500 152 L N 0.547 121.736 121.223 -0.056 0.000 2.439 152 L HA 0.449 4.789 4.340 0.000 0.000 0.269 152 L C -1.345 175.398 176.870 -0.213 0.000 1.179 152 L CA -1.573 53.205 54.840 -0.104 0.000 0.828 152 L CB 0.269 42.348 42.059 0.033 0.000 1.106 152 L HN -0.001 nan 8.230 nan 0.000 0.467 153 P HA -0.012 nan 4.420 nan 0.000 0.265 153 P C 0.769 177.945 177.300 -0.207 0.000 1.187 153 P CA 0.168 63.013 63.100 -0.425 0.000 0.766 153 P CB 0.409 31.651 31.700 -0.763 0.000 0.820 154 L N 1.412 122.549 121.223 -0.143 0.000 2.201 154 L HA -0.168 4.172 4.340 0.000 0.000 0.212 154 L C 2.233 179.067 176.870 -0.059 0.000 1.105 154 L CA 1.356 56.147 54.840 -0.082 0.000 0.775 154 L CB -0.552 41.467 42.059 -0.067 0.000 0.913 154 L HN 0.389 nan 8.230 nan 0.000 0.440 155 E N -0.026 120.137 120.200 -0.061 0.000 2.072 155 E HA -0.264 4.086 4.350 0.000 0.000 0.191 155 E C 2.046 178.656 176.600 0.016 0.000 0.985 155 E CA 1.420 57.809 56.400 -0.019 0.000 0.801 155 E CB -0.320 29.380 29.700 0.000 0.000 0.750 155 E HN 0.437 nan 8.360 nan 0.000 0.452 156 Y N 1.145 121.371 120.300 -0.125 0.000 2.181 156 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 156 Y C 2.144 178.027 175.900 -0.029 0.000 1.146 156 Y CA 2.051 60.117 58.100 -0.056 0.000 1.164 156 Y CB -0.145 38.247 38.460 -0.115 0.000 0.982 156 Y HN 0.125 nan 8.280 nan 0.000 0.515 157 Q N -0.305 119.486 119.800 -0.016 0.000 2.181 157 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 157 Q C 1.961 177.903 176.000 -0.098 0.000 0.980 157 Q CA 1.561 57.327 55.803 -0.062 0.000 0.862 157 Q CB -0.061 28.658 28.738 -0.032 0.000 0.905 157 Q HN 0.488 nan 8.270 nan 0.000 0.429 158 E N 0.762 120.913 120.200 -0.082 0.000 2.106 158 E HA -0.123 4.227 4.350 0.000 0.000 0.192 158 E C 1.755 178.301 176.600 -0.090 0.000 0.984 158 E CA 0.877 57.237 56.400 -0.068 0.000 0.806 158 E CB -0.027 29.648 29.700 -0.041 0.000 0.750 158 E HN 0.307 nan 8.360 nan 0.000 0.458 159 K N 0.516 120.833 120.400 -0.138 0.000 2.032 159 K HA -0.091 4.229 4.320 0.000 0.000 0.209 159 K C 2.375 178.864 176.600 -0.185 0.000 1.048 159 K CA 0.973 57.159 56.287 -0.168 0.000 0.927 159 K CB -0.217 32.124 32.500 -0.266 0.000 0.712 159 K HN 0.087 nan 8.250 nan 0.000 0.441 160 L N 0.971 122.032 121.223 -0.271 0.000 2.017 160 L HA -0.197 4.143 4.340 0.000 0.000 0.208 160 L C 2.299 179.112 176.870 -0.095 0.000 1.073 160 L CA 1.360 56.095 54.840 -0.174 0.000 0.745 160 L CB -0.387 41.569 42.059 -0.171 0.000 0.894 160 L HN 0.131 nan 8.230 nan 0.000 0.432 161 K N 0.138 120.486 120.400 -0.087 0.000 2.211 161 K HA -0.144 4.176 4.320 0.000 0.000 0.204 161 K C 2.035 178.607 176.600 -0.046 0.000 1.047 161 K CA 1.273 57.526 56.287 -0.058 0.000 0.935 161 K CB -0.183 32.288 32.500 -0.048 0.000 0.728 161 K HN 0.306 nan 8.250 nan 0.000 0.452 162 A N 1.150 123.942 122.820 -0.047 0.000 2.119 162 A HA 0.035 4.355 4.320 0.000 0.000 0.216 162 A C 0.923 178.496 177.584 -0.018 0.000 1.152 162 A CA 0.085 52.106 52.037 -0.027 0.000 0.708 162 A CB -0.299 18.689 19.000 -0.021 0.000 0.805 162 A HN 0.137 nan 8.150 nan 0.000 0.460 163 I N 1.694 122.248 120.570 -0.027 0.000 2.821 163 I HA -0.090 4.080 4.170 0.000 0.000 0.294 163 I C -0.010 176.080 176.117 -0.045 0.000 1.210 163 I CA 0.360 61.643 61.300 -0.028 0.000 1.430 163 I CB 0.405 38.364 38.000 -0.068 0.000 1.356 163 I HN 0.337 nan 8.210 nan 0.000 0.563 164 E N 8.781 128.967 120.200 -0.023 0.000 2.180 164 E HA 0.206 4.556 4.350 0.000 0.000 0.283 164 E C -2.090 174.486 176.600 -0.041 0.000 1.061 164 E CA -1.622 54.768 56.400 -0.017 0.000 0.861 164 E CB 0.351 30.057 29.700 0.011 0.000 1.056 164 E HN 0.360 nan 8.360 nan 0.000 0.407 165 P HA 0.027 nan 4.420 nan 0.000 0.278 165 P C -0.661 176.646 177.300 0.012 0.000 1.266 165 P CA -0.589 62.489 63.100 -0.035 0.000 0.807 165 P CB 0.741 32.434 31.700 -0.012 0.000 1.094 166 N N 0.446 119.169 118.700 0.039 0.000 2.332 166 N HA -0.020 4.720 4.740 0.000 0.000 0.282 166 N C 0.380 175.943 175.510 0.088 0.000 1.288 166 N CA 0.018 53.111 53.050 0.071 0.000 0.949 166 N CB -0.684 37.859 38.487 0.095 0.000 1.108 166 N HN 0.374 nan 8.380 nan 0.000 0.542 167 D N -3.191 117.271 120.400 0.103 0.000 2.388 167 D HA -0.020 4.620 4.640 0.000 0.000 0.221 167 D C -0.426 175.933 176.300 0.097 0.000 1.133 167 D CA -0.488 53.561 54.000 0.081 0.000 0.831 167 D CB -1.114 39.716 40.800 0.050 0.000 0.962 167 D HN 0.529 nan 8.370 nan 0.000 0.502 168 Y N 2.328 122.647 120.300 0.032 0.000 2.605 168 Y HA 0.213 4.763 4.550 0.000 0.000 0.336 168 Y C 1.100 177.008 175.900 0.013 0.000 1.111 168 Y CA 0.689 58.803 58.100 0.023 0.000 1.422 168 Y CB 0.842 39.333 38.460 0.053 0.000 1.193 168 Y HN 0.015 nan 8.280 nan 0.000 0.526 169 T N 1.633 115.892 114.554 -0.491 0.000 3.170 169 T HA 0.380 4.730 4.350 0.000 0.000 0.288 169 T C 0.817 175.214 174.700 -0.505 0.000 0.992 169 T CA 0.042 61.937 62.100 -0.342 0.000 0.909 169 T CB -0.307 68.462 68.868 -0.166 0.000 1.133 169 T HN 0.720 nan 8.240 nan 0.000 0.530 170 G N 1.328 109.468 108.800 -1.101 0.000 2.485 170 G HA2 0.399 4.359 3.960 0.000 0.000 0.260 170 G HA3 0.399 4.359 3.960 0.000 0.000 0.260 170 G C -0.605 174.134 174.900 -0.269 0.000 1.459 170 G CA -0.931 43.743 45.100 -0.711 0.000 1.060 170 G HN 0.553 nan 8.290 nan 0.000 0.546 171 K N -0.426 119.938 120.400 -0.059 0.000 2.234 171 K HA 0.454 4.774 4.320 0.000 0.000 0.277 171 K C 0.108 176.805 176.600 0.161 0.000 1.038 171 K CA -0.686 55.638 56.287 0.061 0.000 0.888 171 K CB 1.088 33.599 32.500 0.019 0.000 1.091 171 K HN 0.382 nan 8.250 nan 0.000 0.467 172 V N 1.095 121.114 119.914 0.175 0.000 3.211 172 V HA 0.482 4.602 4.120 0.000 0.000 0.319 172 V C 0.091 176.210 176.094 0.041 0.000 1.096 172 V CA -0.787 61.588 62.300 0.124 0.000 1.029 172 V CB 1.312 33.202 31.823 0.112 0.000 1.137 172 V HN 0.931 nan 8.190 nan 0.000 0.453 173 S N 0.035 115.718 115.700 -0.028 0.000 2.558 173 S HA 0.020 4.490 4.470 0.000 0.000 0.287 173 S C 0.818 175.406 174.600 -0.020 0.000 1.321 173 S CA 0.688 58.863 58.200 -0.042 0.000 1.048 173 S CB -0.018 63.122 63.200 -0.100 0.000 0.844 173 S HN 0.874 nan 8.310 nan 0.000 0.512 174 E N 1.623 121.816 120.200 -0.012 0.000 2.130 174 E HA -0.258 4.092 4.350 0.000 0.000 0.196 174 E C 2.194 178.794 176.600 -0.001 0.000 0.998 174 E CA 1.788 58.187 56.400 -0.001 0.000 0.806 174 E CB -0.156 29.542 29.700 -0.002 0.000 0.738 174 E HN 0.977 nan 8.360 nan 0.000 0.459 175 E N 0.711 120.902 120.200 -0.015 0.000 2.051 175 E HA -0.210 4.140 4.350 0.000 0.000 0.192 175 E C 2.155 178.760 176.600 0.008 0.000 0.991 175 E CA 1.156 57.551 56.400 -0.008 0.000 0.799 175 E CB -0.450 29.235 29.700 -0.024 0.000 0.748 175 E HN 0.290 nan 8.360 nan 0.000 0.449 176 I N 1.511 122.075 120.570 -0.010 0.000 2.202 176 I HA -0.213 3.957 4.170 0.000 0.000 0.242 176 I C 2.621 178.784 176.117 0.076 0.000 1.091 176 I CA 1.213 62.536 61.300 0.037 0.000 1.368 176 I CB -0.259 37.721 38.000 -0.033 0.000 1.058 176 I HN 0.032 nan 8.210 nan 0.000 0.410 177 E N 0.767 121.001 120.200 0.056 0.000 2.085 177 E HA -0.243 4.107 4.350 0.000 0.000 0.194 177 E C 1.784 178.416 176.600 0.054 0.000 0.994 177 E CA 1.300 57.738 56.400 0.064 0.000 0.801 177 E CB -0.447 29.282 29.700 0.049 0.000 0.743 177 E HN 0.446 nan 8.360 nan 0.000 0.453 178 D N 0.544 120.968 120.400 0.041 0.000 2.123 178 D HA -0.132 4.508 4.640 0.000 0.000 0.196 178 D C 2.128 178.454 176.300 0.043 0.000 0.992 178 D CA 0.721 54.742 54.000 0.035 0.000 0.833 178 D CB -0.255 40.561 40.800 0.027 0.000 0.954 178 D HN 0.207 nan 8.370 nan 0.000 0.455 179 I N 0.423 121.027 120.570 0.056 0.000 2.226 179 I HA -0.224 3.946 4.170 0.000 0.000 0.245 179 I C 2.356 178.511 176.117 0.063 0.000 1.100 179 I CA 0.653 61.991 61.300 0.063 0.000 1.374 179 I CB -0.053 37.996 38.000 0.083 0.000 1.057 179 I HN -0.019 nan 8.210 nan 0.000 0.413 180 I N 0.331 120.946 120.570 0.075 0.000 2.202 180 I HA -0.271 3.899 4.170 0.000 0.000 0.242 180 I C 2.505 178.652 176.117 0.050 0.000 1.091 180 I CA 1.150 62.492 61.300 0.070 0.000 1.368 180 I CB -0.428 37.627 38.000 0.092 0.000 1.058 180 I HN 0.110 nan 8.210 nan 0.000 0.410 181 K N 1.415 121.843 120.400 0.046 0.000 2.066 181 K HA -0.258 4.062 4.320 0.000 0.000 0.221 181 K C 0.984 177.600 176.600 0.027 0.000 1.056 181 K CA 1.895 58.202 56.287 0.033 0.000 0.950 181 K CB -0.447 32.071 32.500 0.030 0.000 0.726 181 K HN 0.471 nan 8.250 nan 0.000 0.456 182 K N 0.000 120.417 120.400 0.028 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.300 56.287 0.022 0.000 0.838 182 K CB 0.000 32.513 32.500 0.022 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543