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 2fs7_1_B DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT RELTNDGELI LTMTADDVVC TRVYVRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.359 177.300 0.099 0.000 1.155 1 P CA 0.000 63.107 63.100 0.011 0.000 0.800 1 P CB 0.000 31.705 31.700 0.008 0.000 0.726 2 N N 1.481 120.237 118.700 0.093 0.000 2.444 2 N HA 0.300 5.052 4.740 0.020 0.000 0.262 2 N C 0.124 175.789 175.510 0.258 0.000 0.974 2 N CA -0.653 52.512 53.050 0.191 0.000 0.933 2 N CB 0.528 39.090 38.487 0.125 0.000 1.137 2 N HN 0.148 nan 8.380 nan 0.000 0.498 3 F N 0.534 120.668 119.950 0.307 0.000 2.748 3 F HA 0.137 4.677 4.527 0.022 0.000 0.299 3 F C 1.290 177.387 175.800 0.494 0.000 1.154 3 F CA 0.167 58.407 58.000 0.400 0.000 1.446 3 F CB 0.050 39.299 39.000 0.416 0.000 1.112 3 F HN 0.257 nan 8.300 nan 0.000 0.584 4 S N 0.215 116.195 115.700 0.467 0.000 2.560 4 S HA 0.499 4.982 4.470 0.020 0.000 0.284 4 S C 0.565 175.330 174.600 0.275 0.000 1.327 4 S CA 0.378 58.778 58.200 0.333 0.000 1.055 4 S CB 0.489 63.787 63.200 0.164 0.000 0.868 4 S HN 0.533 nan 8.310 nan 0.000 0.506 5 G N 2.671 111.594 108.800 0.205 0.000 2.352 5 G HA2 0.081 4.053 3.960 0.020 0.000 0.302 5 G HA3 0.081 4.053 3.960 0.020 0.000 0.302 5 G C -1.875 172.946 174.900 -0.132 0.000 1.370 5 G CA -1.050 43.975 45.100 -0.124 0.000 0.918 5 G HN 0.565 nan 8.290 nan 0.000 0.610 6 N N 0.071 118.607 118.700 -0.273 0.000 2.425 6 N HA 0.453 5.205 4.740 0.020 0.000 0.268 6 N C -1.238 174.129 175.510 -0.240 0.000 0.991 6 N CA -0.074 52.903 53.050 -0.122 0.000 0.931 6 N CB 1.339 39.797 38.487 -0.049 0.000 1.130 6 N HN 0.412 nan 8.380 nan 0.000 0.493 7 W N 1.782 123.096 121.300 0.022 0.000 2.573 7 W HA 0.380 5.051 4.660 0.020 0.000 0.326 7 W C 0.511 177.154 176.519 0.206 0.000 1.049 7 W CA -0.770 56.620 57.345 0.076 0.000 1.220 7 W CB 1.379 30.796 29.460 -0.072 0.000 1.373 7 W HN 0.185 nan 8.180 nan 0.000 0.507 8 K N 4.376 125.063 120.400 0.478 0.000 2.244 8 K HA 0.517 4.849 4.320 0.020 0.000 0.260 8 K C -0.754 176.011 176.600 0.274 0.000 0.951 8 K CA -0.731 55.755 56.287 0.331 0.000 0.826 8 K CB 1.412 33.999 32.500 0.144 0.000 1.108 8 K HN 0.690 nan 8.250 nan 0.000 0.433 9 I N 6.271 126.849 120.570 0.013 0.000 2.634 9 I HA 0.033 4.215 4.170 0.020 0.000 0.284 9 I C 0.977 176.962 176.117 -0.220 0.000 1.124 9 I CA 0.004 61.014 61.300 -0.484 0.000 1.417 9 I CB 0.709 38.352 38.000 -0.596 0.000 1.396 9 I HN 0.823 nan 8.210 nan 0.000 0.571 10 I N 3.964 124.397 120.570 -0.228 0.000 4.032 10 I HA 0.395 4.578 4.170 0.020 0.000 0.313 10 I C 0.569 176.619 176.117 -0.112 0.000 1.272 10 I CA -0.230 61.003 61.300 -0.112 0.000 1.307 10 I CB 0.250 38.224 38.000 -0.043 0.000 1.155 10 I HN 0.514 nan 8.210 nan 0.000 0.431 11 R N 0.675 121.081 120.500 -0.157 0.000 2.643 11 R HA 0.627 4.979 4.340 0.020 0.000 0.269 11 R C -1.604 174.615 176.300 -0.134 0.000 1.037 11 R CA -0.388 55.647 56.100 -0.109 0.000 0.894 11 R CB 2.215 32.478 30.300 -0.062 0.000 1.238 11 R HN 0.148 nan 8.270 nan 0.000 0.459 12 S N 1.459 117.106 115.700 -0.089 0.000 2.540 12 S HA 0.464 4.947 4.470 0.020 0.000 0.275 12 S C -1.893 172.701 174.600 -0.011 0.000 1.123 12 S CA -0.675 57.486 58.200 -0.066 0.000 0.907 12 S CB 1.353 64.497 63.200 -0.094 0.000 1.081 12 S HN 0.653 nan 8.310 nan 0.000 0.476 13 E N 2.381 122.593 120.200 0.021 0.000 2.356 13 E HA 0.538 4.900 4.350 0.020 0.000 0.275 13 E C -0.719 175.928 176.600 0.077 0.000 0.904 13 E CA -0.939 55.487 56.400 0.043 0.000 0.757 13 E CB 0.863 30.580 29.700 0.028 0.000 1.232 13 E HN 0.481 nan 8.360 nan 0.000 0.442 14 N N 0.605 119.353 118.700 0.081 0.000 2.782 14 N HA -0.216 4.536 4.740 0.020 0.000 0.251 14 N C -0.156 175.426 175.510 0.120 0.000 1.101 14 N CA 1.009 54.105 53.050 0.077 0.000 0.764 14 N CB -1.615 36.904 38.487 0.054 0.000 1.122 14 N HN 0.634 nan 8.380 nan 0.000 0.561 15 F N 1.389 121.339 119.950 0.000 0.000 2.084 15 F HA -0.057 4.476 4.527 0.011 0.000 0.296 15 F C 2.081 177.881 175.800 0.001 0.000 1.111 15 F CA 1.978 59.979 58.000 0.001 0.000 1.224 15 F CB -0.115 38.885 39.000 -0.001 0.000 0.991 15 F HN 0.151 nan 8.300 nan 0.000 0.471 16 E N -0.317 119.831 120.200 -0.086 0.000 2.077 16 E HA -0.257 4.105 4.350 0.020 0.000 0.193 16 E C 2.048 178.556 176.600 -0.152 0.000 0.989 16 E CA 1.333 57.614 56.400 -0.199 0.000 0.800 16 E CB -0.257 29.408 29.700 -0.059 0.000 0.746 16 E HN 0.380 nan 8.360 nan 0.000 0.452 17 E N 0.988 121.147 120.200 -0.069 0.000 2.118 17 E HA -0.200 4.162 4.350 0.020 0.000 0.195 17 E C 1.891 178.450 176.600 -0.067 0.000 0.992 17 E CA 0.596 56.965 56.400 -0.051 0.000 0.804 17 E CB -0.169 29.522 29.700 -0.015 0.000 0.741 17 E HN 0.122 nan 8.360 nan 0.000 0.458 18 L N 0.174 121.352 121.223 -0.074 0.000 2.012 18 L HA -0.129 4.223 4.340 0.020 0.000 0.210 18 L C 2.084 178.881 176.870 -0.120 0.000 1.073 18 L CA 1.727 56.524 54.840 -0.072 0.000 0.748 18 L CB -0.539 41.499 42.059 -0.034 0.000 0.891 18 L HN 0.274 nan 8.230 nan 0.000 0.431 19 L N -0.732 120.357 121.223 -0.224 0.000 2.141 19 L HA -0.217 4.135 4.340 0.020 0.000 0.209 19 L C 2.610 179.400 176.870 -0.134 0.000 1.094 19 L CA 1.465 56.174 54.840 -0.218 0.000 0.763 19 L CB -0.606 41.246 42.059 -0.346 0.000 0.908 19 L HN 0.338 nan 8.230 nan 0.000 0.437 20 K N 0.141 120.471 120.400 -0.117 0.000 2.026 20 K HA -0.177 4.155 4.320 0.020 0.000 0.208 20 K C 2.061 178.628 176.600 -0.056 0.000 1.048 20 K CA 1.324 57.566 56.287 -0.076 0.000 0.929 20 K CB -0.123 32.340 32.500 -0.062 0.000 0.713 20 K HN 0.072 nan 8.250 nan 0.000 0.439 21 V N 1.376 121.260 119.914 -0.051 0.000 2.759 21 V HA -0.130 4.003 4.120 0.020 0.000 0.256 21 V C 1.724 177.797 176.094 -0.036 0.000 1.080 21 V CA 1.328 63.606 62.300 -0.036 0.000 1.101 21 V CB -0.184 31.622 31.823 -0.028 0.000 0.698 21 V HN 0.323 nan 8.190 nan 0.000 0.477 22 L N 0.293 121.489 121.223 -0.045 0.000 2.610 22 L HA 0.270 4.623 4.340 0.020 0.000 0.232 22 L C 1.731 178.578 176.870 -0.038 0.000 1.149 22 L CA 0.916 55.732 54.840 -0.040 0.000 0.872 22 L CB -0.426 41.606 42.059 -0.045 0.000 0.992 22 L HN 0.528 nan 8.230 nan 0.000 0.447 23 G N -0.245 108.530 108.800 -0.040 0.000 2.141 23 G HA2 -0.238 3.734 3.960 0.020 0.000 0.242 23 G HA3 -0.238 3.734 3.960 0.020 0.000 0.242 23 G C 0.208 175.085 174.900 -0.039 0.000 0.982 23 G CA -0.033 45.046 45.100 -0.035 0.000 0.662 23 G HN 0.080 nan 8.290 nan 0.000 0.527 24 V N 2.060 121.942 119.914 -0.052 0.000 2.521 24 V HA 0.345 4.478 4.120 0.020 0.000 0.286 24 V C 1.007 177.072 176.094 -0.049 0.000 1.034 24 V CA -0.131 62.136 62.300 -0.054 0.000 1.045 24 V CB 0.426 32.202 31.823 -0.078 0.000 0.974 24 V HN 0.724 nan 8.190 nan 0.000 0.480 25 N N 4.435 123.114 118.700 -0.036 0.000 2.354 25 N HA 0.101 4.854 4.740 0.020 0.000 0.246 25 N C 0.814 176.305 175.510 -0.031 0.000 1.285 25 N CA -0.089 52.943 53.050 -0.030 0.000 0.925 25 N CB 0.931 39.406 38.487 -0.021 0.000 1.174 25 N HN 0.216 nan 8.380 nan 0.000 0.478 26 V N 0.957 120.855 119.914 -0.025 0.000 2.407 26 V HA -0.245 3.887 4.120 0.020 0.000 0.248 26 V C 2.120 178.204 176.094 -0.017 0.000 1.055 26 V CA 2.163 64.449 62.300 -0.023 0.000 1.049 26 V CB -0.789 31.023 31.823 -0.017 0.000 0.662 26 V HN 0.837 nan 8.190 nan 0.000 0.455 27 M N -0.713 118.880 119.600 -0.012 0.000 2.080 27 M HA -0.195 4.297 4.480 0.020 0.000 0.260 27 M C 1.998 178.294 176.300 -0.006 0.000 1.068 27 M CA 2.317 57.613 55.300 -0.006 0.000 1.109 27 M CB -0.267 32.330 32.600 -0.004 0.000 1.342 27 M HN 0.362 nan 8.290 nan 0.000 0.405 28 L N -0.385 120.831 121.223 -0.012 0.000 2.141 28 L HA -0.133 4.220 4.340 0.020 0.000 0.209 28 L C 2.640 179.498 176.870 -0.021 0.000 1.094 28 L CA 0.916 55.748 54.840 -0.013 0.000 0.763 28 L CB -0.666 41.382 42.059 -0.018 0.000 0.908 28 L HN 0.355 nan 8.230 nan 0.000 0.437 29 R N 0.038 120.516 120.500 -0.038 0.000 2.092 29 R HA -0.099 4.254 4.340 0.020 0.000 0.231 29 R C 2.216 178.509 176.300 -0.011 0.000 1.119 29 R CA 0.807 56.871 56.100 -0.060 0.000 0.970 29 R CB -0.139 30.113 30.300 -0.080 0.000 0.864 29 R HN 0.214 nan 8.270 nan 0.000 0.440 30 K N 0.663 121.064 120.400 0.002 0.000 2.155 30 K HA -0.021 4.311 4.320 0.020 0.000 0.203 30 K C 2.028 178.650 176.600 0.036 0.000 1.052 30 K CA 0.747 57.048 56.287 0.022 0.000 0.948 30 K CB -0.181 32.328 32.500 0.014 0.000 0.728 30 K HN 0.157 nan 8.250 nan 0.000 0.448 31 I N 1.275 121.862 120.570 0.028 0.000 2.226 31 I HA -0.211 3.971 4.170 0.020 0.000 0.245 31 I C 2.288 178.442 176.117 0.061 0.000 1.100 31 I CA 1.191 62.513 61.300 0.036 0.000 1.374 31 I CB -1.191 36.824 38.000 0.025 0.000 1.057 31 I HN 0.010 nan 8.210 nan 0.000 0.413 32 A N 0.462 123.327 122.820 0.075 0.000 1.933 32 A HA -0.132 4.201 4.320 0.020 0.000 0.218 32 A C 2.528 180.255 177.584 0.238 0.000 1.175 32 A CA 1.526 53.656 52.037 0.155 0.000 0.628 32 A CB -0.856 18.219 19.000 0.124 0.000 0.814 32 A HN 0.253 nan 8.150 nan 0.000 0.444 33 V N -0.213 119.814 119.914 0.189 0.000 2.295 33 V HA -0.263 3.870 4.120 0.020 0.000 0.246 33 V C 3.052 179.204 176.094 0.096 0.000 1.049 33 V CA 2.014 64.420 62.300 0.176 0.000 1.024 33 V CB -1.182 30.713 31.823 0.122 0.000 0.648 33 V HN 0.618 nan 8.190 nan 0.000 0.447 34 A N -0.442 122.421 122.820 0.071 0.000 1.898 34 A HA -0.006 4.326 4.320 0.020 0.000 0.216 34 A C 2.272 179.880 177.584 0.040 0.000 1.181 34 A CA 2.101 54.164 52.037 0.044 0.000 0.620 34 A CB -0.528 18.494 19.000 0.036 0.000 0.819 34 A HN 0.578 nan 8.150 nan 0.000 0.442 35 A N -1.863 120.990 122.820 0.055 0.000 2.063 35 A HA 0.589 4.921 4.320 0.020 0.000 0.211 35 A C 1.982 179.589 177.584 0.038 0.000 1.177 35 A CA 1.376 53.439 52.037 0.044 0.000 0.759 35 A CB -0.173 18.857 19.000 0.050 0.000 0.857 35 A HN 1.052 nan 8.150 nan 0.000 0.468 36 A N -0.519 122.335 122.820 0.056 0.000 2.242 36 A HA 0.414 4.746 4.320 0.020 0.000 0.205 36 A C 1.231 178.737 177.584 -0.131 0.000 1.353 36 A CA 0.827 52.882 52.037 0.031 0.000 1.005 36 A CB -0.479 18.623 19.000 0.169 0.000 1.127 36 A HN 0.712 nan 8.150 nan 0.000 0.498 37 S N 0.403 116.012 115.700 -0.152 0.000 2.593 37 S HA 0.379 4.861 4.470 0.020 0.000 0.269 37 S C 0.205 174.659 174.600 -0.243 0.000 1.334 37 S CA 0.202 58.160 58.200 -0.404 0.000 1.015 37 S CB 0.272 63.349 63.200 -0.204 0.000 0.912 37 S HN 0.356 nan 8.310 nan 0.000 0.541 38 K N 0.308 120.541 120.400 -0.280 0.000 3.278 38 K HA -0.118 4.214 4.320 0.020 0.000 0.270 38 K C -2.282 174.281 176.600 -0.062 0.000 0.955 38 K CA 0.562 56.755 56.287 -0.157 0.000 0.723 38 K CB -1.790 30.638 32.500 -0.121 0.000 1.382 38 K HN 0.671 nan 8.250 nan 0.000 0.461 39 P HA 0.180 nan 4.420 nan 0.000 0.276 39 P C -0.308 177.082 177.300 0.149 0.000 1.244 39 P CA -0.351 62.768 63.100 0.033 0.000 0.801 39 P CB 0.954 32.650 31.700 -0.006 0.000 1.006 40 A N 1.451 124.340 122.820 0.114 0.000 2.332 40 A HA 0.513 4.846 4.320 0.020 0.000 0.258 40 A C -0.382 177.248 177.584 0.076 0.000 1.087 40 A CA -0.333 51.797 52.037 0.154 0.000 0.802 40 A CB 0.225 19.285 19.000 0.099 0.000 1.042 40 A HN 0.365 nan 8.150 nan 0.000 0.489 41 V N 1.631 121.581 119.914 0.060 0.000 2.569 41 V HA 0.375 4.508 4.120 0.020 0.000 0.301 41 V C -0.317 175.833 176.094 0.093 0.000 1.044 41 V CA -0.537 61.729 62.300 -0.056 0.000 0.874 41 V CB 1.590 33.189 31.823 -0.373 0.000 1.002 41 V HN 1.000 nan 8.190 nan 0.000 0.424 42 E N 4.870 125.103 120.200 0.055 0.000 2.158 42 E HA 0.664 5.026 4.350 0.020 0.000 0.271 42 E C -1.505 175.158 176.600 0.106 0.000 0.911 42 E CA -0.560 55.919 56.400 0.133 0.000 0.767 42 E CB 1.606 31.375 29.700 0.116 0.000 1.120 42 E HN 0.646 nan 8.360 nan 0.000 0.405 43 I N 3.028 123.747 120.570 0.247 0.000 2.465 43 I HA 0.389 4.572 4.170 0.020 0.000 0.291 43 I C -0.195 176.081 176.117 0.265 0.000 1.014 43 I CA -0.612 60.825 61.300 0.229 0.000 1.093 43 I CB 1.812 40.003 38.000 0.319 0.000 1.267 43 I HN 0.459 nan 8.210 nan 0.000 0.431 44 K N 5.617 126.168 120.400 0.252 0.000 2.425 44 K HA 0.537 4.869 4.320 0.020 0.000 0.259 44 K C -0.825 175.781 176.600 0.008 0.000 0.978 44 K CA -0.730 55.651 56.287 0.156 0.000 0.883 44 K CB 1.718 34.310 32.500 0.154 0.000 1.110 44 K HN 0.693 nan 8.250 nan 0.000 0.436 45 Q N 1.521 121.274 119.800 -0.079 0.000 2.307 45 Q HA 0.325 4.677 4.340 0.020 0.000 0.262 45 Q C -1.038 174.803 176.000 -0.265 0.000 0.961 45 Q CA -0.344 55.215 55.803 -0.407 0.000 0.882 45 Q CB 1.136 29.659 28.738 -0.357 0.000 1.264 45 Q HN 0.727 nan 8.270 nan 0.000 0.446 46 E N 3.550 123.556 120.200 -0.324 0.000 2.437 46 E HA 0.308 4.671 4.350 0.020 0.000 0.238 46 E C 0.107 176.607 176.600 -0.166 0.000 0.969 46 E CA -0.063 56.232 56.400 -0.175 0.000 0.759 46 E CB 1.300 30.924 29.700 -0.126 0.000 1.283 46 E HN 1.035 nan 8.360 nan 0.000 0.416 47 G N 3.864 112.597 108.800 -0.111 0.000 2.596 47 G HA2 -0.372 3.600 3.960 0.020 0.000 0.304 47 G HA3 -0.372 3.600 3.960 0.020 0.000 0.304 47 G C 0.504 175.405 174.900 0.003 0.000 1.189 47 G CA 0.475 45.560 45.100 -0.025 0.000 0.986 47 G HN 0.548 nan 8.290 nan 0.000 0.548 48 D N 1.522 121.980 120.400 0.095 0.000 2.340 48 D HA 0.297 4.950 4.640 0.020 0.000 0.220 48 D C 0.903 177.269 176.300 0.111 0.000 1.039 48 D CA 0.967 55.115 54.000 0.247 0.000 0.866 48 D CB 0.123 41.102 40.800 0.298 0.000 0.913 48 D HN 0.328 nan 8.370 nan 0.000 0.523 49 T N 0.315 114.794 114.554 -0.125 0.000 2.795 49 T HA 0.461 4.824 4.350 0.020 0.000 0.282 49 T C -0.404 174.017 174.700 -0.464 0.000 0.980 49 T CA -0.360 61.631 62.100 -0.182 0.000 1.012 49 T CB 0.931 69.724 68.868 -0.125 0.000 0.936 49 T HN -0.213 nan 8.240 nan 0.000 0.457 50 F N 2.005 121.596 119.950 -0.599 0.000 2.551 50 F HA 0.522 5.061 4.527 0.020 0.000 0.316 50 F C -0.596 174.900 175.800 -0.507 0.000 1.089 50 F CA -1.253 56.354 58.000 -0.655 0.000 0.915 50 F CB 1.647 39.921 39.000 -1.209 0.000 1.186 50 F HN 0.529 nan 8.300 nan 0.000 0.456 51 Y N 4.196 124.389 120.300 -0.178 0.000 2.341 51 Y HA 0.776 5.338 4.550 0.020 0.000 0.338 51 Y C -1.445 174.428 175.900 -0.045 0.000 0.965 51 Y CA -1.239 56.791 58.100 -0.117 0.000 1.108 51 Y CB 1.008 39.420 38.460 -0.079 0.000 1.180 51 Y HN 0.464 nan 8.280 nan 0.000 0.458 52 I N 7.204 127.410 120.570 -0.606 0.000 2.468 52 I HA 0.361 4.543 4.170 0.020 0.000 0.285 52 I C -1.061 174.674 176.117 -0.636 0.000 1.039 52 I CA -0.943 60.060 61.300 -0.495 0.000 1.074 52 I CB 1.948 39.798 38.000 -0.251 0.000 1.228 52 I HN 0.546 nan 8.210 nan 0.000 0.436 53 K N 4.885 124.938 120.400 -0.577 0.000 2.274 53 K HA 0.568 4.900 4.320 0.020 0.000 0.262 53 K C -0.986 175.506 176.600 -0.180 0.000 0.961 53 K CA -0.262 55.815 56.287 -0.351 0.000 0.833 53 K CB 1.597 33.969 32.500 -0.214 0.000 1.102 53 K HN 0.525 nan 8.250 nan 0.000 0.436 54 T N 2.180 116.653 114.554 -0.136 0.000 2.779 54 T HA 0.357 4.719 4.350 0.020 0.000 0.280 54 T C -1.047 173.627 174.700 -0.044 0.000 0.987 54 T CA -0.549 61.493 62.100 -0.096 0.000 0.966 54 T CB 1.418 70.213 68.868 -0.121 0.000 0.933 54 T HN 0.453 nan 8.240 nan 0.000 0.442 55 S N 2.099 117.789 115.700 -0.017 0.000 2.557 55 S HA 0.749 5.232 4.470 0.020 0.000 0.291 55 S C 0.223 174.827 174.600 0.008 0.000 1.116 55 S CA -0.947 57.254 58.200 0.002 0.000 0.992 55 S CB 1.820 65.030 63.200 0.017 0.000 1.028 55 S HN 0.905 nan 8.310 nan 0.000 0.484 56 T N -1.758 112.800 114.554 0.006 0.000 2.804 56 T HA 0.465 4.827 4.350 0.020 0.000 0.272 56 T C 1.416 176.123 174.700 0.012 0.000 0.986 56 T CA -0.075 62.029 62.100 0.006 0.000 0.999 56 T CB 0.495 69.362 68.868 -0.001 0.000 1.307 56 T HN 0.507 nan 8.240 nan 0.000 0.586 57 T N -1.594 112.966 114.554 0.011 0.000 3.051 57 T HA 0.024 4.386 4.350 0.020 0.000 0.269 57 T C 1.544 176.253 174.700 0.014 0.000 1.127 57 T CA 0.766 62.873 62.100 0.013 0.000 1.107 57 T CB -0.456 68.419 68.868 0.011 0.000 0.898 57 T HN 0.359 nan 8.240 nan 0.000 0.517 58 V N 0.051 119.973 119.914 0.015 0.000 3.048 58 V HA 0.512 4.644 4.120 0.020 0.000 0.241 58 V C 1.419 177.523 176.094 0.017 0.000 1.129 58 V CA 0.859 63.169 62.300 0.017 0.000 1.128 58 V CB -0.047 31.787 31.823 0.020 0.000 0.849 58 V HN 0.802 nan 8.190 nan 0.000 0.475 59 R N -0.711 119.799 120.500 0.016 0.000 2.698 59 R HA 0.762 5.114 4.340 0.020 0.000 0.275 59 R C -0.747 175.561 176.300 0.013 0.000 1.001 59 R CA -0.194 55.917 56.100 0.017 0.000 0.896 59 R CB 1.118 31.430 30.300 0.020 0.000 1.218 59 R HN 0.117 nan 8.270 nan 0.000 0.462 60 T N 1.680 116.243 114.554 0.015 0.000 2.861 60 T HA 0.742 5.104 4.350 0.020 0.000 0.287 60 T C -0.396 174.309 174.700 0.009 0.000 1.003 60 T CA -0.024 62.083 62.100 0.012 0.000 0.977 60 T CB 1.684 70.565 68.868 0.023 0.000 0.996 60 T HN 1.062 nan 8.240 nan 0.000 0.448 61 T N 0.406 114.955 114.554 -0.008 0.000 2.900 61 T HA 0.770 5.132 4.350 0.020 0.000 0.295 61 T C -1.138 173.539 174.700 -0.039 0.000 1.044 61 T CA -0.950 61.145 62.100 -0.009 0.000 0.995 61 T CB 2.133 70.994 68.868 -0.013 0.000 1.072 61 T HN 0.507 nan 8.240 nan 0.000 0.473 62 E N 1.486 121.676 120.200 -0.016 0.000 2.275 62 E HA 0.596 4.958 4.350 0.020 0.000 0.270 62 E C -0.646 175.953 176.600 -0.002 0.000 0.882 62 E CA -0.892 55.473 56.400 -0.057 0.000 0.758 62 E CB 2.339 32.083 29.700 0.074 0.000 1.195 62 E HN 0.833 nan 8.360 nan 0.000 0.419 63 I N -0.348 120.190 120.570 -0.054 0.000 2.740 63 I HA 0.639 4.821 4.170 0.020 0.000 0.303 63 I C -0.870 175.262 176.117 0.024 0.000 1.044 63 I CA -0.887 60.454 61.300 0.069 0.000 1.064 63 I CB 2.103 40.214 38.000 0.185 0.000 1.249 63 I HN 0.240 nan 8.210 nan 0.000 0.433 64 N N 4.257 122.982 118.700 0.042 0.000 2.371 64 N HA 0.619 5.372 4.740 0.020 0.000 0.291 64 N C -1.618 173.811 175.510 -0.135 0.000 1.053 64 N CA -0.205 52.828 53.050 -0.028 0.000 0.870 64 N CB 2.571 41.097 38.487 0.065 0.000 1.503 64 N HN 0.720 nan 8.380 nan 0.000 0.485 65 F N -0.593 119.177 119.950 -0.300 0.000 2.668 65 F HA 0.576 5.113 4.527 0.016 0.000 0.309 65 F C -0.959 174.759 175.800 -0.136 0.000 1.117 65 F CA -1.113 56.619 58.000 -0.447 0.000 0.951 65 F CB 1.585 39.860 39.000 -1.209 0.000 1.323 65 F HN 0.065 nan 8.300 nan 0.000 0.451 66 K N 2.151 122.655 120.400 0.174 0.000 2.292 66 K HA 0.655 4.987 4.320 0.020 0.000 0.257 66 K C -1.232 175.526 176.600 0.263 0.000 0.940 66 K CA -0.875 55.518 56.287 0.177 0.000 0.811 66 K CB 2.087 34.651 32.500 0.107 0.000 1.120 66 K HN 0.752 nan 8.250 nan 0.000 0.428 67 V N 3.493 123.551 119.914 0.239 0.000 2.644 67 V HA 0.044 4.176 4.120 0.020 0.000 0.305 67 V C 1.401 177.540 176.094 0.074 0.000 1.053 67 V CA 1.879 64.225 62.300 0.076 0.000 1.186 67 V CB 0.495 32.294 31.823 -0.040 0.000 0.895 67 V HN 1.176 nan 8.190 nan 0.000 0.490 68 G N 3.632 112.445 108.800 0.021 0.000 2.179 68 G HA2 -0.250 3.722 3.960 0.020 0.000 0.260 68 G HA3 -0.250 3.722 3.960 0.020 0.000 0.260 68 G C 0.096 175.028 174.900 0.053 0.000 0.977 68 G CA 0.375 45.493 45.100 0.031 0.000 0.641 68 G HN 0.830 nan 8.290 nan 0.000 0.533 69 E N 0.717 120.973 120.200 0.094 0.000 2.199 69 E HA 0.488 4.850 4.350 0.020 0.000 0.265 69 E C 0.126 176.830 176.600 0.173 0.000 0.882 69 E CA -0.716 55.751 56.400 0.112 0.000 0.759 69 E CB 0.910 30.681 29.700 0.117 0.000 1.148 69 E HN 0.426 nan 8.360 nan 0.000 0.412 70 E N 2.856 123.125 120.200 0.115 0.000 2.415 70 E HA 0.150 4.512 4.350 0.020 0.000 0.262 70 E C -0.504 176.238 176.600 0.237 0.000 1.038 70 E CA 0.477 56.935 56.400 0.096 0.000 0.921 70 E CB 0.430 30.132 29.700 0.003 0.000 0.950 70 E HN 0.316 nan 8.360 nan 0.000 0.438 71 F N -1.471 118.479 119.950 -0.000 0.000 2.685 71 F HA 0.494 5.029 4.527 0.014 0.000 0.315 71 F C -0.815 174.998 175.800 0.020 0.000 1.126 71 F CA -1.225 56.796 58.000 0.036 0.000 0.950 71 F CB 1.077 40.135 39.000 0.096 0.000 1.360 71 F HN 0.156 nan 8.300 nan 0.000 0.469 72 E N 1.090 121.355 120.200 0.108 0.000 2.179 72 E HA 0.468 4.830 4.350 0.020 0.000 0.275 72 E C -0.947 175.698 176.600 0.075 0.000 0.945 72 E CA -0.596 55.795 56.400 -0.015 0.000 0.792 72 E CB 2.450 32.176 29.700 0.044 0.000 1.125 72 E HN 0.819 nan 8.360 nan 0.000 0.397 73 E N 1.767 121.952 120.200 -0.025 0.000 2.296 73 E HA 0.377 4.739 4.350 0.020 0.000 0.224 73 E C -0.825 175.786 176.600 0.017 0.000 0.949 73 E CA -0.871 55.569 56.400 0.067 0.000 0.879 73 E CB 1.188 30.986 29.700 0.163 0.000 1.922 73 E HN 0.241 nan 8.360 nan 0.000 0.437 74 Q N 0.460 120.280 119.800 0.034 0.000 2.413 74 Q HA 0.384 4.737 4.340 0.020 0.000 0.276 74 Q C -0.811 175.207 176.000 0.030 0.000 1.099 74 Q CA -0.893 54.922 55.803 0.021 0.000 0.814 74 Q CB 2.371 31.124 28.738 0.025 0.000 1.379 74 Q HN 0.713 nan 8.270 nan 0.000 0.436 75 T N -2.450 112.116 114.554 0.021 0.000 2.726 75 T HA 0.054 4.416 4.350 0.020 0.000 0.294 75 T C 1.141 175.867 174.700 0.043 0.000 1.013 75 T CA -0.508 61.613 62.100 0.035 0.000 0.996 75 T CB 0.663 69.540 68.868 0.015 0.000 1.016 75 T HN 0.403 nan 8.240 nan 0.000 0.529 76 V N 1.173 121.121 119.914 0.056 0.000 2.469 76 V HA -0.123 4.010 4.120 0.020 0.000 0.251 76 V C 1.934 178.057 176.094 0.050 0.000 1.064 76 V CA 2.503 64.848 62.300 0.075 0.000 1.066 76 V CB -1.033 30.849 31.823 0.097 0.000 0.667 76 V HN 1.034 nan 8.190 nan 0.000 0.461 77 D N -1.027 119.381 120.400 0.013 0.000 2.325 77 D HA 0.183 4.836 4.640 0.020 0.000 0.225 77 D C 1.380 177.681 176.300 0.003 0.000 1.096 77 D CA 0.821 54.816 54.000 -0.009 0.000 0.844 77 D CB 0.077 40.860 40.800 -0.029 0.000 0.925 77 D HN 0.694 nan 8.370 nan 0.000 0.513 78 G N 0.882 109.691 108.800 0.015 0.000 2.141 78 G HA2 -0.274 3.698 3.960 0.020 0.000 0.242 78 G HA3 -0.274 3.698 3.960 0.020 0.000 0.242 78 G C 0.090 174.995 174.900 0.008 0.000 0.982 78 G CA -0.420 44.690 45.100 0.016 0.000 0.662 78 G HN 0.370 nan 8.290 nan 0.000 0.527 79 R N 0.743 121.244 120.500 0.003 0.000 2.308 79 R HA 0.371 4.723 4.340 0.020 0.000 0.305 79 R C -2.501 173.794 176.300 -0.007 0.000 1.053 79 R CA -1.680 54.417 56.100 -0.004 0.000 0.957 79 R CB 0.858 31.151 30.300 -0.011 0.000 1.022 79 R HN 0.090 nan 8.270 nan 0.000 0.461 80 P HA -0.019 nan 4.420 nan 0.000 0.265 80 P C -0.426 176.854 177.300 -0.032 0.000 1.193 80 P CA -0.243 62.849 63.100 -0.013 0.000 0.765 80 P CB 0.478 32.173 31.700 -0.009 0.000 0.823 81 C N 1.063 120.331 119.300 -0.053 0.000 3.241 81 C HA 0.700 5.173 4.460 0.020 0.000 0.312 81 C C -0.666 174.238 174.990 -0.144 0.000 1.350 81 C CA -1.226 57.739 59.018 -0.089 0.000 1.415 81 C CB 1.366 29.049 27.740 -0.094 0.000 1.770 81 C HN 0.510 nan 8.230 nan 0.000 0.466 82 K N 1.579 121.878 120.400 -0.168 0.000 2.213 82 K HA 0.674 5.006 4.320 0.020 0.000 0.270 82 K C -0.396 175.999 176.600 -0.342 0.000 1.002 82 K CA 0.170 56.319 56.287 -0.231 0.000 0.868 82 K CB 1.047 33.458 32.500 -0.148 0.000 1.093 82 K HN 0.864 nan 8.250 nan 0.000 0.454 83 S N 3.194 118.530 115.700 -0.607 0.000 2.568 83 S HA 0.619 5.101 4.470 0.020 0.000 0.302 83 S C -1.682 172.555 174.600 -0.604 0.000 1.082 83 S CA -0.800 56.949 58.200 -0.751 0.000 1.009 83 S CB 1.324 63.781 63.200 -1.238 0.000 1.069 83 S HN 0.538 nan 8.310 nan 0.000 0.500 84 L N 2.769 123.752 121.223 -0.400 0.000 2.516 84 L HA 0.622 4.974 4.340 0.020 0.000 0.267 84 L C -1.503 175.179 176.870 -0.313 0.000 0.957 84 L CA -0.363 54.345 54.840 -0.220 0.000 0.860 84 L CB 1.508 43.465 42.059 -0.169 0.000 1.265 84 L HN 0.458 nan 8.230 nan 0.000 0.403 85 V N 5.009 124.747 119.914 -0.295 0.000 2.472 85 V HA 0.620 4.752 4.120 0.020 0.000 0.290 85 V C -0.106 175.772 176.094 -0.359 0.000 1.037 85 V CA -0.623 61.379 62.300 -0.496 0.000 0.908 85 V CB 1.716 33.086 31.823 -0.755 0.000 0.985 85 V HN 0.740 nan 8.190 nan 0.000 0.454 86 K N 2.636 122.810 120.400 -0.377 0.000 2.435 86 K HA 0.457 4.789 4.320 0.020 0.000 0.251 86 K C -1.514 174.927 176.600 -0.266 0.000 0.954 86 K CA -0.692 55.440 56.287 -0.258 0.000 0.820 86 K CB 2.404 34.831 32.500 -0.122 0.000 1.292 86 K HN 0.543 nan 8.250 nan 0.000 0.436 87 W N 1.642 122.937 121.300 -0.009 0.000 2.238 87 W HA 0.107 4.782 4.660 0.025 0.000 0.321 87 W C 1.415 177.938 176.519 0.007 0.000 1.293 87 W CA 0.154 57.510 57.345 0.018 0.000 1.204 87 W CB 0.774 30.270 29.460 0.059 0.000 1.167 87 W HN 0.787 nan 8.180 nan 0.000 0.553 88 E N 1.294 121.680 120.200 0.311 0.000 2.251 88 E HA 0.002 4.364 4.350 0.020 0.000 0.194 88 E C 0.620 177.329 176.600 0.183 0.000 0.964 88 E CA 0.828 57.338 56.400 0.184 0.000 0.868 88 E CB 0.428 30.198 29.700 0.118 0.000 0.828 88 E HN 0.377 nan 8.360 nan 0.000 0.481 89 S N -1.790 114.053 115.700 0.238 0.000 2.790 89 S HA 0.438 4.920 4.470 0.020 0.000 0.292 89 S C 1.035 175.676 174.600 0.068 0.000 1.197 89 S CA -0.019 58.259 58.200 0.130 0.000 0.851 89 S CB 0.756 64.020 63.200 0.106 0.000 1.217 89 S HN 0.035 nan 8.310 nan 0.000 0.526 90 E N 0.913 121.089 120.200 -0.040 0.000 2.171 90 E HA -0.150 4.212 4.350 0.020 0.000 0.197 90 E C 1.160 177.732 176.600 -0.047 0.000 0.997 90 E CA 2.001 58.309 56.400 -0.155 0.000 0.810 90 E CB -0.942 28.700 29.700 -0.098 0.000 0.738 90 E HN 0.613 nan 8.360 nan 0.000 0.467 91 N N -0.792 117.981 118.700 0.122 0.000 2.187 91 N HA 0.160 4.913 4.740 0.020 0.000 0.212 91 N C -0.261 175.521 175.510 0.453 0.000 1.152 91 N CA 0.169 53.354 53.050 0.225 0.000 0.872 91 N CB 1.171 39.710 38.487 0.087 0.000 1.025 91 N HN 0.428 nan 8.380 nan 0.000 0.514 92 K N 1.398 122.114 120.400 0.526 0.000 2.513 92 K HA 0.371 4.703 4.320 0.020 0.000 0.251 92 K C -1.090 175.789 176.600 0.465 0.000 0.939 92 K CA -0.535 56.027 56.287 0.459 0.000 0.793 92 K CB 1.695 34.350 32.500 0.258 0.000 1.241 92 K HN -0.049 nan 8.250 nan 0.000 0.431 93 M N 1.717 121.434 119.600 0.195 0.000 2.598 93 M HA 0.649 5.141 4.480 0.020 0.000 0.317 93 M C -1.374 174.819 176.300 -0.179 0.000 1.179 93 M CA -0.941 54.269 55.300 -0.152 0.000 0.936 93 M CB 2.042 34.270 32.600 -0.619 0.000 1.713 93 M HN 0.179 nan 8.290 nan 0.000 0.460 94 V N 1.500 121.228 119.914 -0.309 0.000 2.656 94 V HA 0.539 4.671 4.120 0.020 0.000 0.307 94 V C -1.160 174.553 176.094 -0.635 0.000 1.051 94 V CA -0.665 61.413 62.300 -0.371 0.000 0.893 94 V CB 1.848 33.545 31.823 -0.209 0.000 0.999 94 V HN 1.082 nan 8.190 nan 0.000 0.426 95 C N 4.372 123.119 119.300 -0.923 0.000 2.369 95 C HA 0.671 5.144 4.460 0.020 0.000 0.322 95 C C -0.386 174.172 174.990 -0.719 0.000 1.258 95 C CA -0.409 57.946 59.018 -1.104 0.000 1.487 95 C CB 0.564 26.963 27.740 -2.235 0.000 2.165 95 C HN 0.918 nan 8.230 nan 0.000 0.483 96 E N 3.992 123.900 120.200 -0.486 0.000 2.191 96 E HA 0.394 4.756 4.350 0.020 0.000 0.278 96 E C -0.750 175.661 176.600 -0.314 0.000 0.972 96 E CA -0.166 56.037 56.400 -0.328 0.000 0.804 96 E CB 1.732 31.294 29.700 -0.230 0.000 1.110 96 E HN 0.725 nan 8.360 nan 0.000 0.394 97 Q N 0.490 120.150 119.800 -0.234 0.000 2.345 97 Q HA 0.665 5.017 4.340 0.020 0.000 0.268 97 Q C -0.337 175.578 176.000 -0.142 0.000 1.054 97 Q CA -0.767 54.918 55.803 -0.197 0.000 0.835 97 Q CB 1.928 30.584 28.738 -0.136 0.000 1.339 97 Q HN 0.457 nan 8.270 nan 0.000 0.447 98 K N 2.041 122.360 120.400 -0.136 0.000 2.507 98 K HA 0.449 4.782 4.320 0.020 0.000 0.251 98 K C -0.877 175.671 176.600 -0.087 0.000 0.943 98 K CA -0.659 55.567 56.287 -0.101 0.000 0.794 98 K CB 0.872 33.313 32.500 -0.099 0.000 1.188 98 K HN 0.617 nan 8.250 nan 0.000 0.428 99 L N 2.903 124.088 121.223 -0.064 0.000 2.485 99 L HA 0.150 4.503 4.340 0.020 0.000 0.275 99 L C 1.764 178.604 176.870 -0.049 0.000 1.207 99 L CA -0.283 54.526 54.840 -0.052 0.000 0.855 99 L CB 0.466 42.502 42.059 -0.039 0.000 1.114 99 L HN 0.766 nan 8.230 nan 0.000 0.485 100 L N 2.197 123.394 121.223 -0.043 0.000 2.093 100 L HA -0.093 4.260 4.340 0.020 0.000 0.208 100 L C 1.125 177.979 176.870 -0.027 0.000 1.085 100 L CA 1.315 56.134 54.840 -0.035 0.000 0.755 100 L CB -0.662 41.380 42.059 -0.028 0.000 0.904 100 L HN 0.745 nan 8.230 nan 0.000 0.435 101 K N 0.207 120.593 120.400 -0.024 0.000 2.464 101 K HA 0.606 4.938 4.320 0.020 0.000 0.253 101 K C 0.142 176.729 176.600 -0.020 0.000 0.933 101 K CA -0.049 56.227 56.287 -0.020 0.000 0.801 101 K CB 1.213 33.704 32.500 -0.015 0.000 1.271 101 K HN 0.274 nan 8.250 nan 0.000 0.430 102 G N 0.650 109.438 108.800 -0.019 0.000 2.642 102 G HA2 -0.097 3.875 3.960 0.020 0.000 0.231 102 G HA3 -0.097 3.875 3.960 0.020 0.000 0.231 102 G C -0.395 174.492 174.900 -0.022 0.000 1.338 102 G CA 0.174 45.263 45.100 -0.019 0.000 0.883 102 G HN 1.049 nan 8.290 nan 0.000 0.570 103 E N -0.987 119.200 120.200 -0.021 0.000 2.392 103 E HA 0.704 5.066 4.350 0.020 0.000 0.269 103 E C 0.253 176.839 176.600 -0.023 0.000 0.924 103 E CA -0.471 55.915 56.400 -0.023 0.000 0.784 103 E CB 2.117 31.804 29.700 -0.022 0.000 1.292 103 E HN 1.449 nan 8.360 nan 0.000 0.447 104 G N 0.790 109.575 108.800 -0.025 0.000 2.495 104 G HA2 0.447 4.419 3.960 0.020 0.000 0.294 104 G HA3 0.447 4.419 3.960 0.020 0.000 0.294 104 G C -2.830 172.055 174.900 -0.026 0.000 1.397 104 G CA -0.865 44.220 45.100 -0.024 0.000 0.790 104 G HN 0.338 nan 8.290 nan 0.000 0.486 105 P HA 0.505 nan 4.420 nan 0.000 0.272 105 P C 0.042 177.325 177.300 -0.028 0.000 1.230 105 P CA -0.224 62.862 63.100 -0.024 0.000 0.788 105 P CB 0.319 32.006 31.700 -0.021 0.000 0.949 106 K N 0.745 121.127 120.400 -0.030 0.000 2.368 106 K HA 0.521 4.853 4.320 0.020 0.000 0.282 106 K C 0.384 176.964 176.600 -0.033 0.000 1.035 106 K CA -0.282 55.982 56.287 -0.038 0.000 0.973 106 K CB -0.660 31.815 32.500 -0.041 0.000 0.957 106 K HN 0.713 nan 8.250 nan 0.000 0.474 107 T N -1.471 113.060 114.554 -0.039 0.000 2.887 107 T HA 0.789 5.151 4.350 0.020 0.000 0.288 107 T C -0.033 174.639 174.700 -0.046 0.000 1.021 107 T CA -0.046 62.041 62.100 -0.022 0.000 1.000 107 T CB 1.409 70.276 68.868 -0.002 0.000 1.034 107 T HN 1.241 nan 8.240 nan 0.000 0.467 108 S N 0.969 116.656 115.700 -0.021 0.000 2.625 108 S HA 0.857 5.340 4.470 0.020 0.000 0.271 108 S C -1.602 173.034 174.600 0.061 0.000 1.161 108 S CA -1.175 56.977 58.200 -0.081 0.000 0.820 108 S CB 1.596 64.725 63.200 -0.118 0.000 1.137 108 S HN 1.278 nan 8.310 nan 0.000 0.470 109 W N 0.158 121.407 121.300 -0.085 0.000 3.118 109 W HA 0.714 5.384 4.660 0.017 0.000 0.328 109 W C -1.500 174.963 176.519 -0.093 0.000 1.239 109 W CA -0.581 56.719 57.345 -0.074 0.000 1.176 109 W CB 0.824 30.239 29.460 -0.075 0.000 1.433 109 W HN 1.050 nan 8.180 nan 0.000 0.562 110 T N -0.127 114.651 114.554 0.373 0.000 2.906 110 T HA 0.746 5.108 4.350 0.020 0.000 0.295 110 T C -1.045 173.865 174.700 0.351 0.000 1.061 110 T CA -0.999 61.253 62.100 0.254 0.000 1.000 110 T CB 2.868 71.800 68.868 0.106 0.000 1.103 110 T HN 0.578 nan 8.240 nan 0.000 0.486 111 R N 0.922 121.592 120.500 0.284 0.000 2.532 111 R HA 0.598 4.950 4.340 0.020 0.000 0.297 111 R C -1.012 175.471 176.300 0.304 0.000 0.984 111 R CA -0.740 55.486 56.100 0.211 0.000 0.884 111 R CB 2.228 32.585 30.300 0.095 0.000 1.182 111 R HN 0.896 nan 8.270 nan 0.000 0.442 112 E N 4.200 124.568 120.200 0.279 0.000 2.317 112 E HA 0.369 4.731 4.350 0.020 0.000 0.270 112 E C -1.299 175.357 176.600 0.092 0.000 0.885 112 E CA -0.691 55.870 56.400 0.268 0.000 0.760 112 E CB 1.648 31.445 29.700 0.160 0.000 1.227 112 E HN 0.376 nan 8.360 nan 0.000 0.434 113 L N 3.162 124.349 121.223 -0.060 0.000 2.309 113 L HA 0.409 4.762 4.340 0.020 0.000 0.282 113 L C 0.556 177.400 176.870 -0.045 0.000 1.036 113 L CA -0.696 54.027 54.840 -0.194 0.000 0.806 113 L CB 1.616 43.429 42.059 -0.410 0.000 1.220 113 L HN 0.727 nan 8.230 nan 0.000 0.429 114 T N -1.378 113.172 114.554 -0.006 0.000 2.881 114 T HA 0.190 4.552 4.350 0.020 0.000 0.278 114 T C 1.256 175.967 174.700 0.019 0.000 0.982 114 T CA 0.081 62.194 62.100 0.021 0.000 0.989 114 T CB 1.052 69.942 68.868 0.038 0.000 1.058 114 T HN 0.660 nan 8.240 nan 0.000 0.529 115 N N 0.873 119.586 118.700 0.022 0.000 2.096 115 N HA -0.183 4.570 4.740 0.020 0.000 0.195 115 N C 1.303 176.828 175.510 0.025 0.000 1.017 115 N CA 2.071 55.132 53.050 0.019 0.000 0.870 115 N CB -1.170 37.328 38.487 0.019 0.000 1.024 115 N HN 0.826 nan 8.380 nan 0.000 0.434 116 D N -1.437 118.984 120.400 0.034 0.000 2.328 116 D HA 0.295 4.948 4.640 0.020 0.000 0.221 116 D C 1.384 177.720 176.300 0.060 0.000 1.072 116 D CA 0.859 54.883 54.000 0.040 0.000 0.850 116 D CB -0.154 40.668 40.800 0.038 0.000 0.922 116 D HN 0.720 nan 8.370 nan 0.000 0.516 117 G N 1.166 110.011 108.800 0.076 0.000 2.132 117 G HA2 -0.256 3.717 3.960 0.020 0.000 0.234 117 G HA3 -0.256 3.717 3.960 0.020 0.000 0.234 117 G C 0.043 175.088 174.900 0.242 0.000 0.989 117 G CA -0.344 44.835 45.100 0.132 0.000 0.676 117 G HN 0.339 nan 8.290 nan 0.000 0.522 118 E N -0.674 119.633 120.200 0.178 0.000 2.277 118 E HA 0.582 4.944 4.350 0.020 0.000 0.274 118 E C -0.228 176.430 176.600 0.097 0.000 1.022 118 E CA -0.867 55.660 56.400 0.211 0.000 0.853 118 E CB 1.847 31.626 29.700 0.132 0.000 1.086 118 E HN 0.247 nan 8.360 nan 0.000 0.397 119 L N 3.624 124.855 121.223 0.014 0.000 2.282 119 L HA 0.436 4.789 4.340 0.020 0.000 0.288 119 L C -1.242 175.627 176.870 -0.002 0.000 1.033 119 L CA -0.086 54.594 54.840 -0.266 0.000 0.807 119 L CB 0.741 42.207 42.059 -0.989 0.000 1.209 119 L HN 0.439 nan 8.230 nan 0.000 0.423 120 I N 6.011 126.592 120.570 0.019 0.000 2.389 120 I HA 0.331 4.513 4.170 0.020 0.000 0.288 120 I C -0.950 175.215 176.117 0.080 0.000 0.999 120 I CA -0.792 60.556 61.300 0.080 0.000 1.129 120 I CB 1.825 39.868 38.000 0.072 0.000 1.288 120 I HN 0.499 nan 8.210 nan 0.000 0.444 121 L N 7.247 128.529 121.223 0.099 0.000 2.282 121 L HA 0.599 4.952 4.340 0.020 0.000 0.288 121 L C 0.173 177.098 176.870 0.092 0.000 1.033 121 L CA 0.304 55.186 54.840 0.069 0.000 0.807 121 L CB 1.586 43.662 42.059 0.028 0.000 1.209 121 L HN 0.729 nan 8.230 nan 0.000 0.423 122 T N 2.968 117.591 114.554 0.116 0.000 2.885 122 T HA 0.750 5.112 4.350 0.020 0.000 0.285 122 T C -0.391 174.399 174.700 0.151 0.000 1.019 122 T CA -0.784 61.384 62.100 0.113 0.000 1.010 122 T CB 1.210 70.136 68.868 0.096 0.000 1.022 122 T HN 0.599 nan 8.240 nan 0.000 0.466 123 M N 2.356 122.033 119.600 0.129 0.000 2.263 123 M HA 0.434 4.926 4.480 0.020 0.000 0.295 123 M C -0.944 175.416 176.300 0.099 0.000 1.028 123 M CA -0.581 54.807 55.300 0.146 0.000 0.921 123 M CB 2.840 35.524 32.600 0.140 0.000 1.601 123 M HN 0.705 nan 8.290 nan 0.000 0.440 124 T N 1.965 116.567 114.554 0.079 0.000 2.863 124 T HA 0.895 5.258 4.350 0.020 0.000 0.285 124 T C -1.060 173.656 174.700 0.026 0.000 1.009 124 T CA -0.719 61.407 62.100 0.044 0.000 0.989 124 T CB 1.937 70.822 68.868 0.028 0.000 1.004 124 T HN 0.751 nan 8.240 nan 0.000 0.455 125 A N 2.380 125.208 122.820 0.013 0.000 2.547 125 A HA 0.724 5.056 4.320 0.020 0.000 0.297 125 A C -0.234 177.347 177.584 -0.005 0.000 1.056 125 A CA -0.633 51.404 52.037 -0.001 0.000 0.688 125 A CB 0.958 19.956 19.000 -0.005 0.000 1.282 125 A HN 0.768 nan 8.150 nan 0.000 0.400 126 D N -0.078 120.316 120.400 -0.010 0.000 3.740 126 D HA -0.303 4.350 4.640 0.020 0.000 0.147 126 D C 1.021 177.317 176.300 -0.006 0.000 0.885 126 D CA 3.350 57.343 54.000 -0.010 0.000 1.051 126 D CB -0.542 40.251 40.800 -0.012 0.000 0.480 126 D HN 1.119 nan 8.370 nan 0.000 0.469 127 D N -0.351 120.046 120.400 -0.005 0.000 2.463 127 D HA 0.471 5.123 4.640 0.020 0.000 0.224 127 D C 0.151 176.453 176.300 0.003 0.000 1.174 127 D CA 0.272 54.271 54.000 -0.001 0.000 0.829 127 D CB 0.126 40.924 40.800 -0.002 0.000 0.993 127 D HN 0.227 nan 8.370 nan 0.000 0.497 128 V N 0.741 120.658 119.914 0.004 0.000 2.448 128 V HA 0.562 4.694 4.120 0.020 0.000 0.295 128 V C -0.268 175.838 176.094 0.019 0.000 1.025 128 V CA -0.826 61.479 62.300 0.008 0.000 0.859 128 V CB 1.778 33.601 31.823 0.000 0.000 0.988 128 V HN 0.251 nan 8.190 nan 0.000 0.431 129 V N 4.069 124.000 119.914 0.027 0.000 2.407 129 V HA 0.330 4.462 4.120 0.020 0.000 0.291 129 V C -0.018 176.108 176.094 0.053 0.000 1.018 129 V CA -0.566 61.759 62.300 0.041 0.000 0.842 129 V CB 1.636 33.482 31.823 0.038 0.000 0.996 129 V HN 1.024 nan 8.190 nan 0.000 0.426 130 C N 4.977 124.321 119.300 0.074 0.000 2.369 130 C HA 0.743 5.216 4.460 0.020 0.000 0.358 130 C C 0.606 175.648 174.990 0.086 0.000 1.274 130 C CA 0.252 59.329 59.018 0.098 0.000 1.935 130 C CB -0.014 27.822 27.740 0.159 0.000 2.431 130 C HN 0.957 nan 8.230 nan 0.000 0.545 131 T N 6.380 120.974 114.554 0.068 0.000 2.824 131 T HA 0.527 4.889 4.350 0.020 0.000 0.282 131 T C -0.606 174.112 174.700 0.030 0.000 0.993 131 T CA -0.422 61.711 62.100 0.054 0.000 0.967 131 T CB 0.932 69.825 68.868 0.043 0.000 0.960 131 T HN 0.744 nan 8.240 nan 0.000 0.441 132 R N 1.649 122.169 120.500 0.034 0.000 2.599 132 R HA 0.737 5.089 4.340 0.020 0.000 0.295 132 R C -1.289 175.006 176.300 -0.008 0.000 0.963 132 R CA -0.832 55.249 56.100 -0.031 0.000 0.883 132 R CB 2.136 32.456 30.300 0.033 0.000 1.171 132 R HN 0.349 nan 8.270 nan 0.000 0.450 133 V N 3.779 123.608 119.914 -0.142 0.000 2.495 133 V HA 0.459 4.591 4.120 0.020 0.000 0.298 133 V C -1.086 174.898 176.094 -0.183 0.000 1.031 133 V CA -0.801 61.469 62.300 -0.050 0.000 0.871 133 V CB 1.263 33.073 31.823 -0.021 0.000 0.988 133 V HN 0.613 nan 8.190 nan 0.000 0.432 134 Y N 2.696 123.034 120.300 0.063 0.000 2.524 134 Y HA 0.767 5.328 4.550 0.019 0.000 0.344 134 Y C 0.136 176.216 175.900 0.299 0.000 1.012 134 Y CA -0.984 57.216 58.100 0.168 0.000 1.068 134 Y CB 2.291 40.868 38.460 0.196 0.000 1.249 134 Y HN 0.552 nan 8.280 nan 0.000 0.468 135 V N -0.548 119.655 119.914 0.482 0.000 2.919 135 V HA 0.650 4.783 4.120 0.020 0.000 0.316 135 V C -0.550 175.692 176.094 0.247 0.000 1.077 135 V CA -1.447 61.090 62.300 0.396 0.000 0.977 135 V CB 1.886 33.813 31.823 0.172 0.000 1.039 135 V HN 0.816 nan 8.190 nan 0.000 0.441 136 R N 1.668 122.059 120.500 -0.182 0.000 2.298 136 R HA 0.313 4.665 4.340 0.020 0.000 0.310 136 R C 0.277 176.395 176.300 -0.304 0.000 1.068 136 R CA -0.142 55.543 56.100 -0.692 0.000 0.957 136 R CB 0.673 30.440 30.300 -0.888 0.000 1.003 136 R HN 1.006 nan 8.270 nan 0.000 0.454 137 E N 0.000 120.045 120.200 -0.258 0.000 2.725 137 E HA 0.000 4.362 4.350 0.020 0.000 0.291 137 E CA 0.000 56.321 56.400 -0.132 0.000 0.976 137 E CB 0.000 29.653 29.700 -0.078 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440