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 1fbi_1_Y DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNS QATNRNTDGS DATA SEQUENCE TDYGVLQINS RWWcNDGRTP GSRNLcNIPc SALQSSDITA TANcAKKIVS DATA SEQUENCE DGNGMNAWVA WRKHcKGTDV RVWIKGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.635 176.600 0.058 0.000 0.988 1 K CA 0.000 56.298 56.287 0.018 0.000 0.838 1 K CB 0.000 32.441 32.500 -0.098 0.000 1.064 2 V N 2.470 122.413 119.914 0.048 0.000 2.485 2 V HA 0.160 4.280 4.120 -0.000 0.000 0.287 2 V C 0.270 176.402 176.094 0.063 0.000 1.022 2 V CA -0.030 62.346 62.300 0.127 0.000 1.067 2 V CB -0.633 31.262 31.823 0.120 0.000 0.967 2 V HN 0.486 nan 8.190 nan 0.000 0.479 3 F N 3.381 123.368 119.950 0.061 0.000 2.445 3 F HA 0.516 5.043 4.527 -0.000 0.000 0.359 3 F C 1.260 177.096 175.800 0.059 0.000 1.101 3 F CA 0.127 58.107 58.000 -0.033 0.000 1.177 3 F CB 0.962 39.829 39.000 -0.221 0.000 1.110 3 F HN 0.612 nan 8.300 nan 0.000 0.522 4 G N 5.064 113.939 108.800 0.126 0.000 2.398 4 G HA2 0.179 4.138 3.960 -0.000 0.000 0.246 4 G HA3 0.179 4.138 3.960 -0.000 0.000 0.246 4 G C 0.027 175.091 174.900 0.273 0.000 1.289 4 G CA -0.787 44.434 45.100 0.202 0.000 0.869 4 G HN 0.634 nan 8.290 nan 0.000 0.543 5 R N 0.887 121.660 120.500 0.456 0.000 2.758 5 R HA 0.153 4.493 4.340 -0.000 0.000 0.263 5 R C 0.840 177.295 176.300 0.257 0.000 1.010 5 R CA 0.349 56.782 56.100 0.555 0.000 1.114 5 R CB -0.014 30.586 30.300 0.499 0.000 0.985 5 R HN 0.701 nan 8.270 nan 0.000 0.439 6 c N -0.925 117.801 118.600 0.210 0.000 5.885 6 c HA -0.249 4.321 4.570 -0.000 0.000 0.328 6 c C 2.265 176.402 174.090 0.078 0.000 2.430 6 c CA 1.411 57.815 56.329 0.124 0.000 2.194 6 c CB -1.519 41.055 42.510 0.107 0.000 3.233 6 c HN 1.051 nan 8.230 nan 0.000 0.263 7 E N 0.228 120.482 120.200 0.090 0.000 2.031 7 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 7 E C 2.077 178.734 176.600 0.095 0.000 0.994 7 E CA 1.451 57.906 56.400 0.091 0.000 0.800 7 E CB -0.297 29.466 29.700 0.105 0.000 0.752 7 E HN 0.683 nan 8.360 nan 0.000 0.447 8 L N 0.868 122.143 121.223 0.087 0.000 2.079 8 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 8 L C 2.266 179.025 176.870 -0.184 0.000 1.081 8 L CA 2.198 56.946 54.840 -0.153 0.000 0.752 8 L CB -1.157 40.596 42.059 -0.509 0.000 0.896 8 L HN 0.227 nan 8.230 nan 0.000 0.433 9 A N -0.211 122.558 122.820 -0.084 0.000 1.930 9 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 9 A C 2.471 180.039 177.584 -0.026 0.000 1.175 9 A CA 1.535 53.554 52.037 -0.031 0.000 0.627 9 A CB -0.718 18.312 19.000 0.051 0.000 0.815 9 A HN 0.565 nan 8.150 nan 0.000 0.443 10 A N -0.194 122.616 122.820 -0.016 0.000 1.969 10 A HA 0.218 4.538 4.320 -0.000 0.000 0.218 10 A C 2.427 179.967 177.584 -0.073 0.000 1.169 10 A CA 1.891 53.915 52.037 -0.022 0.000 0.635 10 A CB -0.804 18.194 19.000 -0.005 0.000 0.810 10 A HN 0.900 nan 8.150 nan 0.000 0.445 11 A N -0.299 122.458 122.820 -0.105 0.000 1.840 11 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 11 A C 2.210 179.643 177.584 -0.253 0.000 1.198 11 A CA 1.659 53.572 52.037 -0.205 0.000 0.608 11 A CB -0.594 18.295 19.000 -0.186 0.000 0.839 11 A HN 0.473 nan 8.150 nan 0.000 0.443 12 M N -0.462 119.016 119.600 -0.203 0.000 2.267 12 M HA -0.179 4.301 4.480 -0.000 0.000 0.263 12 M C 2.188 178.428 176.300 -0.100 0.000 1.063 12 M CA 1.903 57.097 55.300 -0.177 0.000 1.090 12 M CB -0.301 32.172 32.600 -0.212 0.000 1.392 12 M HN 0.508 nan 8.290 nan 0.000 0.422 13 K N 0.810 121.172 120.400 -0.064 0.000 2.025 13 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 13 K C 1.704 178.291 176.600 -0.022 0.000 1.049 13 K CA 1.231 57.512 56.287 -0.010 0.000 0.933 13 K CB 0.018 32.521 32.500 0.004 0.000 0.714 13 K HN 0.229 nan 8.250 nan 0.000 0.438 14 R N -0.270 120.177 120.500 -0.088 0.000 2.346 14 R HA -0.052 4.288 4.340 -0.000 0.000 0.199 14 R C 0.318 176.588 176.300 -0.050 0.000 1.015 14 R CA 0.326 56.362 56.100 -0.106 0.000 1.058 14 R CB -0.014 30.172 30.300 -0.191 0.000 0.921 14 R HN 0.260 nan 8.270 nan 0.000 0.475 15 H N -1.593 117.436 119.070 -0.069 0.000 2.649 15 H HA 0.211 4.767 4.556 -0.000 0.000 0.258 15 H C 1.161 176.440 175.328 -0.083 0.000 1.165 15 H CA -0.073 55.921 56.048 -0.091 0.000 1.006 15 H CB 0.955 30.631 29.762 -0.143 0.000 1.743 15 H HN 0.320 nan 8.280 nan 0.000 0.609 16 G N 0.966 109.816 108.800 0.084 0.000 2.205 16 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.269 16 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.269 16 G C 1.431 176.385 174.900 0.089 0.000 0.977 16 G CA 0.837 45.988 45.100 0.085 0.000 0.652 16 G HN 0.412 nan 8.290 nan 0.000 0.539 17 L N 0.836 122.023 121.223 -0.059 0.000 2.127 17 L HA 0.085 4.425 4.340 -0.000 0.000 0.211 17 L C 2.177 179.097 176.870 0.084 0.000 1.089 17 L CA 2.551 57.218 54.840 -0.288 0.000 0.757 17 L CB -0.828 40.770 42.059 -0.767 0.000 0.899 17 L HN 0.434 nan 8.230 nan 0.000 0.434 18 D N -0.187 120.318 120.400 0.174 0.000 2.070 18 D HA -0.355 4.285 4.640 -0.000 0.000 0.578 18 D C 1.281 177.886 176.300 0.507 0.000 0.816 18 D CA 2.411 56.604 54.000 0.321 0.000 1.627 18 D CB -0.336 40.574 40.800 0.183 0.000 0.753 18 D HN 0.339 nan 8.370 nan 0.000 0.354 19 N N -1.120 117.803 118.700 0.370 0.000 2.541 19 N HA 0.050 4.790 4.740 -0.000 0.000 0.297 19 N C -1.473 174.240 175.510 0.339 0.000 1.503 19 N CA -0.293 52.942 53.050 0.308 0.000 0.919 19 N CB -0.250 38.315 38.487 0.131 0.000 1.305 19 N HN 0.179 nan 8.380 nan 0.000 0.501 20 Y N 1.704 122.261 120.300 0.428 0.000 2.729 20 Y HA -0.030 4.520 4.550 -0.000 0.000 0.331 20 Y C 1.054 177.180 175.900 0.377 0.000 1.208 20 Y CA 0.799 59.108 58.100 0.347 0.000 1.521 20 Y CB 0.368 39.020 38.460 0.321 0.000 1.233 20 Y HN 0.203 nan 8.280 nan 0.000 0.539 21 R N 3.107 123.625 120.500 0.030 0.000 4.000 21 R HA -0.198 4.142 4.340 -0.000 0.000 0.362 21 R C 0.567 176.841 176.300 -0.042 0.000 1.183 21 R CA 1.072 57.218 56.100 0.077 0.000 1.011 21 R CB -2.019 28.483 30.300 0.336 0.000 1.501 21 R HN 1.454 nan 8.270 nan 0.000 0.553 22 G N -0.314 108.442 108.800 -0.073 0.000 2.600 22 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.251 22 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.251 22 G C -0.806 173.701 174.900 -0.655 0.000 1.142 22 G CA -0.016 44.902 45.100 -0.303 0.000 0.994 22 G HN 0.250 nan 8.290 nan 0.000 0.511 23 Y N -0.302 119.953 120.300 -0.074 0.000 2.298 23 Y HA 0.534 5.084 4.550 -0.000 0.000 0.322 23 Y C 0.495 176.199 175.900 -0.326 0.000 1.138 23 Y CA -0.803 57.106 58.100 -0.318 0.000 1.127 23 Y CB 1.459 39.494 38.460 -0.709 0.000 1.178 23 Y HN 0.280 nan 8.280 nan 0.000 0.428 24 S N 3.798 119.434 115.700 -0.105 0.000 2.585 24 S HA 0.088 4.558 4.470 -0.000 0.000 0.273 24 S C 1.271 175.827 174.600 -0.073 0.000 1.339 24 S CA -0.656 57.526 58.200 -0.030 0.000 1.028 24 S CB 0.763 63.968 63.200 0.010 0.000 0.906 24 S HN 0.805 nan 8.310 nan 0.000 0.528 25 L N 2.767 124.083 121.223 0.156 0.000 2.123 25 L HA -0.217 4.123 4.340 -0.000 0.000 0.217 25 L C 2.061 179.002 176.870 0.119 0.000 1.081 25 L CA 2.558 57.553 54.840 0.257 0.000 0.772 25 L CB -1.780 40.386 42.059 0.179 0.000 0.890 25 L HN 0.904 nan 8.230 nan 0.000 0.437 26 G N -0.939 107.887 108.800 0.044 0.000 2.408 26 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 26 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 26 G C 1.267 176.092 174.900 -0.125 0.000 1.150 26 G CA 0.823 45.936 45.100 0.022 0.000 0.776 26 G HN 0.505 nan 8.290 nan 0.000 0.542 27 N N 0.174 118.771 118.700 -0.172 0.000 2.166 27 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 27 N C 1.793 177.124 175.510 -0.299 0.000 1.019 27 N CA 1.200 54.143 53.050 -0.179 0.000 0.856 27 N CB -0.306 38.049 38.487 -0.219 0.000 0.993 27 N HN 0.675 nan 8.380 nan 0.000 0.426 28 W N 0.590 121.774 121.300 -0.194 0.000 2.354 28 W HA -0.103 4.557 4.660 -0.000 0.000 0.315 28 W C 2.012 178.340 176.519 -0.319 0.000 1.206 28 W CA 0.274 57.429 57.345 -0.317 0.000 1.290 28 W CB -0.597 28.718 29.460 -0.241 0.000 1.152 28 W HN -0.138 nan 8.180 nan 0.000 0.489 29 V N -0.060 119.831 119.914 -0.037 0.000 2.358 29 V HA -0.349 3.771 4.120 -0.000 0.000 0.246 29 V C 2.185 178.001 176.094 -0.463 0.000 1.047 29 V CA 1.656 63.885 62.300 -0.119 0.000 1.035 29 V CB -1.454 30.387 31.823 0.030 0.000 0.658 29 V HN 0.509 nan 8.190 nan 0.000 0.452 30 c N 0.994 119.069 118.600 -0.875 0.000 2.442 30 c HA -0.119 4.451 4.570 -0.000 0.000 0.279 30 c C 3.136 176.646 174.090 -0.967 0.000 1.237 30 c CA 1.083 56.446 56.329 -1.610 0.000 1.722 30 c CB -1.251 40.450 42.510 -1.348 0.000 2.056 30 c HN 0.563 nan 8.230 nan 0.000 0.469 31 A N 0.647 123.219 122.820 -0.414 0.000 1.940 31 A HA 0.062 4.382 4.320 -0.000 0.000 0.219 31 A C 2.513 180.020 177.584 -0.129 0.000 1.176 31 A CA 2.634 54.595 52.037 -0.128 0.000 0.631 31 A CB -1.246 17.672 19.000 -0.136 0.000 0.814 31 A HN 0.994 nan 8.150 nan 0.000 0.446 32 A N -0.464 122.267 122.820 -0.148 0.000 1.845 32 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 32 A C 2.192 179.859 177.584 0.139 0.000 1.195 32 A CA 1.969 54.005 52.037 -0.002 0.000 0.616 32 A CB -0.506 18.474 19.000 -0.033 0.000 0.832 32 A HN 0.340 nan 8.150 nan 0.000 0.443 33 K N -0.641 119.835 120.400 0.127 0.000 2.001 33 K HA -0.147 4.173 4.320 -0.000 0.000 0.214 33 K C 1.416 178.057 176.600 0.069 0.000 1.050 33 K CA 1.533 57.778 56.287 -0.070 0.000 0.934 33 K CB -0.650 31.466 32.500 -0.638 0.000 0.718 33 K HN 0.417 nan 8.250 nan 0.000 0.443 34 F N 1.492 121.374 119.950 -0.114 0.000 2.773 34 F HA -0.017 4.510 4.527 -0.000 0.000 0.299 34 F C 2.005 177.848 175.800 0.072 0.000 1.204 34 F CA 0.487 58.481 58.000 -0.010 0.000 1.454 34 F CB -0.180 38.721 39.000 -0.164 0.000 1.117 34 F HN 0.137 nan 8.300 nan 0.000 0.590 35 E N -0.671 119.673 120.200 0.240 0.000 2.307 35 E HA 0.040 4.390 4.350 -0.000 0.000 0.192 35 E C 2.028 178.735 176.600 0.178 0.000 0.967 35 E CA 1.230 57.752 56.400 0.204 0.000 1.042 35 E CB -0.317 29.495 29.700 0.187 0.000 1.126 35 E HN 0.241 nan 8.360 nan 0.000 0.484 36 S N 0.489 116.299 115.700 0.185 0.000 2.540 36 S HA 0.075 4.545 4.470 -0.000 0.000 0.218 36 S C 0.754 175.473 174.600 0.199 0.000 0.977 36 S CA 0.322 58.627 58.200 0.176 0.000 0.918 36 S CB -0.111 63.193 63.200 0.173 0.000 0.806 36 S HN 0.357 nan 8.310 nan 0.000 0.496 37 N N 0.539 119.362 118.700 0.206 0.000 2.747 37 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 37 N C -0.408 175.273 175.510 0.284 0.000 1.107 37 N CA 0.865 54.007 53.050 0.152 0.000 0.707 37 N CB -1.190 37.372 38.487 0.125 0.000 1.054 37 N HN 0.400 nan 8.380 nan 0.000 0.555 38 F N -2.407 117.608 119.950 0.107 0.000 2.705 38 F HA -0.249 4.278 4.527 -0.000 0.000 0.413 38 F C 0.864 176.765 175.800 0.169 0.000 0.588 38 F CA 1.303 59.382 58.000 0.132 0.000 1.187 38 F CB -2.236 36.856 39.000 0.154 0.000 1.737 38 F HN 0.400 nan 8.300 nan 0.000 0.285 39 N N 1.079 119.962 118.700 0.306 0.000 2.402 39 N HA 0.182 4.921 4.740 -0.000 0.000 0.259 39 N C 0.180 175.806 175.510 0.192 0.000 1.167 39 N CA 0.746 53.926 53.050 0.218 0.000 0.949 39 N CB 0.800 39.379 38.487 0.153 0.000 1.212 39 N HN 0.133 nan 8.380 nan 0.000 0.493 40 S N 3.262 119.098 115.700 0.226 0.000 4.183 40 S HA 0.134 4.604 4.470 -0.000 0.000 0.195 40 S C 0.404 175.096 174.600 0.153 0.000 1.421 40 S CA -0.063 58.252 58.200 0.192 0.000 0.920 40 S CB -0.407 62.955 63.200 0.269 0.000 1.525 40 S HN 0.730 nan 8.310 nan 0.000 0.447 41 Q N 0.771 120.642 119.800 0.118 0.000 1.690 41 Q HA 0.367 4.707 4.340 -0.000 0.000 0.161 41 Q C -0.033 175.993 176.000 0.043 0.000 0.764 41 Q CA 0.031 55.884 55.803 0.083 0.000 0.793 41 Q CB 0.511 29.294 28.738 0.076 0.000 1.217 41 Q HN 0.606 nan 8.270 nan 0.000 0.372 42 A N 0.467 123.319 122.820 0.053 0.000 2.488 42 A HA 0.508 4.828 4.320 -0.000 0.000 0.249 42 A C -0.179 177.375 177.584 -0.050 0.000 1.083 42 A CA 0.763 52.815 52.037 0.025 0.000 0.768 42 A CB 0.251 19.289 19.000 0.063 0.000 1.017 42 A HN 0.154 nan 8.150 nan 0.000 0.496 43 T N 2.938 117.441 114.554 -0.084 0.000 3.135 43 T HA 0.208 4.558 4.350 -0.000 0.000 0.357 43 T C -0.347 174.282 174.700 -0.117 0.000 1.112 43 T CA -0.411 61.577 62.100 -0.186 0.000 1.290 43 T CB -0.023 68.704 68.868 -0.235 0.000 1.018 43 T HN 0.778 nan 8.240 nan 0.000 0.527 44 N N 2.370 121.022 118.700 -0.080 0.000 2.406 44 N HA 0.244 4.984 4.740 -0.000 0.000 0.251 44 N C -0.163 175.322 175.510 -0.041 0.000 1.069 44 N CA -0.714 52.313 53.050 -0.037 0.000 0.947 44 N CB 0.434 38.919 38.487 -0.003 0.000 1.111 44 N HN 0.199 nan 8.380 nan 0.000 0.497 45 R N 2.521 123.000 120.500 -0.034 0.000 2.345 45 R HA 0.104 4.444 4.340 -0.000 0.000 0.331 45 R C 0.207 176.506 176.300 -0.001 0.000 1.067 45 R CA -0.460 55.630 56.100 -0.018 0.000 0.962 45 R CB -0.245 30.048 30.300 -0.012 0.000 0.987 45 R HN 0.552 nan 8.270 nan 0.000 0.451 46 N N 1.225 119.930 118.700 0.008 0.000 2.415 46 N HA -0.036 4.704 4.740 -0.000 0.000 0.248 46 N C 0.381 175.896 175.510 0.009 0.000 1.271 46 N CA 0.314 53.370 53.050 0.010 0.000 0.913 46 N CB 0.928 39.424 38.487 0.015 0.000 1.129 46 N HN 0.483 nan 8.380 nan 0.000 0.444 47 T N 0.369 114.925 114.554 0.004 0.000 2.684 47 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 47 T C 0.948 175.652 174.700 0.006 0.000 1.036 47 T CA 1.662 63.764 62.100 0.004 0.000 1.148 47 T CB -0.436 68.432 68.868 0.000 0.000 0.863 47 T HN 0.750 nan 8.240 nan 0.000 0.436 48 D N 1.518 121.921 120.400 0.005 0.000 2.403 48 D HA 0.107 4.747 4.640 -0.000 0.000 0.227 48 D C 1.548 177.858 176.300 0.018 0.000 0.995 48 D CA 0.877 54.881 54.000 0.007 0.000 0.928 48 D CB -0.939 39.861 40.800 -0.001 0.000 0.887 48 D HN 0.615 nan 8.370 nan 0.000 0.529 49 G N -0.478 108.336 108.800 0.023 0.000 2.176 49 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.232 49 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.232 49 G C 0.251 175.181 174.900 0.050 0.000 0.986 49 G CA 0.254 45.373 45.100 0.032 0.000 0.643 49 G HN 0.895 nan 8.290 nan 0.000 0.522 50 S N 0.719 116.451 115.700 0.052 0.000 2.480 50 S HA 0.701 5.171 4.470 -0.000 0.000 0.286 50 S C 0.099 174.758 174.600 0.097 0.000 1.180 50 S CA 0.550 58.799 58.200 0.082 0.000 1.075 50 S CB 1.772 65.014 63.200 0.070 0.000 0.996 50 S HN 1.249 nan 8.310 nan 0.000 0.487 51 T N 0.608 115.263 114.554 0.168 0.000 2.867 51 T HA 0.522 4.872 4.350 -0.000 0.000 0.282 51 T C -0.966 173.866 174.700 0.220 0.000 1.000 51 T CA -0.863 61.316 62.100 0.132 0.000 1.042 51 T CB 0.695 69.612 68.868 0.083 0.000 0.973 51 T HN 0.607 nan 8.240 nan 0.000 0.465 52 D N 1.276 121.705 120.400 0.048 0.000 2.177 52 D HA 0.500 5.140 4.640 -0.000 0.000 0.247 52 D C -0.858 175.450 176.300 0.012 0.000 1.063 52 D CA -0.140 53.939 54.000 0.132 0.000 0.867 52 D CB 0.666 41.508 40.800 0.071 0.000 1.168 52 D HN 0.488 nan 8.370 nan 0.000 0.445 53 Y N 0.617 120.953 120.300 0.061 0.000 2.562 53 Y HA 0.609 5.159 4.550 -0.000 0.000 0.343 53 Y C 1.030 176.966 175.900 0.060 0.000 1.025 53 Y CA -0.933 57.202 58.100 0.059 0.000 1.082 53 Y CB 1.652 40.144 38.460 0.053 0.000 1.264 53 Y HN 0.612 nan 8.280 nan 0.000 0.478 54 G N -0.007 108.920 108.800 0.212 0.000 2.806 54 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.236 54 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.236 54 G C 0.593 175.558 174.900 0.109 0.000 1.387 54 G CA -0.248 44.937 45.100 0.143 0.000 0.884 54 G HN 1.166 nan 8.290 nan 0.000 0.560 55 V N -0.025 119.931 119.914 0.068 0.000 3.284 55 V HA 0.117 4.237 4.120 -0.000 0.000 0.273 55 V C 2.027 178.156 176.094 0.058 0.000 1.178 55 V CA 2.701 65.030 62.300 0.048 0.000 1.177 55 V CB -0.559 31.217 31.823 -0.079 0.000 0.793 55 V HN 0.552 nan 8.190 nan 0.000 0.536 56 L N -0.671 120.609 121.223 0.095 0.000 3.086 56 L HA 0.360 4.700 4.340 -0.000 0.000 0.274 56 L C 0.392 177.418 176.870 0.258 0.000 1.184 56 L CA -0.095 54.857 54.840 0.187 0.000 1.002 56 L CB 0.387 42.568 42.059 0.204 0.000 1.383 56 L HN 0.185 nan 8.230 nan 0.000 0.582 57 Q N 1.394 121.300 119.800 0.177 0.000 2.453 57 Q HA -0.162 4.178 4.340 -0.000 0.000 0.350 57 Q C -0.436 175.642 176.000 0.129 0.000 1.447 57 Q CA 0.992 56.887 55.803 0.153 0.000 0.968 57 Q CB -1.680 27.143 28.738 0.143 0.000 1.175 57 Q HN 0.454 nan 8.270 nan 0.000 0.354 58 I N 1.363 122.016 120.570 0.138 0.000 2.371 58 I HA 0.095 4.265 4.170 -0.000 0.000 0.290 58 I C 1.092 177.330 176.117 0.202 0.000 1.028 58 I CA -0.446 60.907 61.300 0.089 0.000 1.345 58 I CB 0.705 38.739 38.000 0.057 0.000 1.407 58 I HN 0.141 nan 8.210 nan 0.000 0.501 59 N N 3.779 122.604 118.700 0.209 0.000 2.518 59 N HA 0.085 4.825 4.740 -0.000 0.000 0.266 59 N C -0.648 175.016 175.510 0.257 0.000 1.196 59 N CA 0.232 53.420 53.050 0.230 0.000 0.947 59 N CB 0.803 39.388 38.487 0.164 0.000 1.098 59 N HN 0.438 nan 8.380 nan 0.000 0.450 60 S N 3.406 119.230 115.700 0.207 0.000 2.665 60 S HA 0.320 4.790 4.470 -0.000 0.000 0.230 60 S C 0.786 175.453 174.600 0.113 0.000 1.326 60 S CA -0.559 57.725 58.200 0.140 0.000 1.055 60 S CB 0.488 63.765 63.200 0.128 0.000 1.178 60 S HN 0.555 nan 8.310 nan 0.000 0.489 61 R N 0.530 121.102 120.500 0.120 0.000 2.068 61 R HA 0.099 4.439 4.340 -0.000 0.000 0.115 61 R C 0.051 176.478 176.300 0.211 0.000 0.829 61 R CA 0.090 56.271 56.100 0.135 0.000 2.308 61 R CB -0.163 30.216 30.300 0.130 0.000 1.371 61 R HN 0.621 nan 8.270 nan 0.000 0.490 62 W N -0.749 120.382 121.300 -0.282 0.000 3.517 62 W HA 0.067 4.727 4.660 -0.000 0.000 0.234 62 W C 0.786 176.849 176.519 -0.760 0.000 0.972 62 W CA 0.392 57.350 57.345 -0.646 0.000 2.002 62 W CB 0.090 28.957 29.460 -0.988 0.000 1.018 62 W HN -0.025 nan 8.180 nan 0.000 0.712 63 W N -0.281 121.129 121.300 0.183 0.000 2.699 63 W HA 0.245 4.905 4.660 -0.000 0.000 0.265 63 W C 0.880 177.394 176.519 -0.008 0.000 1.210 63 W CA 0.030 57.404 57.345 0.047 0.000 1.414 63 W CB -0.852 28.622 29.460 0.022 0.000 1.043 63 W HN -0.383 nan 8.180 nan 0.000 0.599 64 c N 2.526 121.244 118.600 0.197 0.000 2.370 64 c HA 0.475 5.044 4.570 -0.000 0.000 0.354 64 c C 0.043 174.121 174.090 -0.020 0.000 1.218 64 c CA -0.516 55.842 56.329 0.048 0.000 2.154 64 c CB -0.224 42.294 42.510 0.013 0.000 2.391 64 c HN 0.155 nan 8.230 nan 0.000 0.540 65 N N 2.212 120.869 118.700 -0.072 0.000 2.518 65 N HA 0.308 5.048 4.740 -0.000 0.000 0.254 65 N C -0.094 175.354 175.510 -0.103 0.000 0.979 65 N CA -0.266 52.743 53.050 -0.067 0.000 0.930 65 N CB 0.860 39.315 38.487 -0.052 0.000 1.152 65 N HN 0.763 nan 8.380 nan 0.000 0.505 66 D N 2.391 122.743 120.400 -0.079 0.000 2.440 66 D HA 0.167 4.807 4.640 -0.000 0.000 0.216 66 D C 1.087 177.385 176.300 -0.004 0.000 1.150 66 D CA 0.133 54.094 54.000 -0.065 0.000 0.832 66 D CB -0.444 40.341 40.800 -0.024 0.000 0.992 66 D HN 0.667 nan 8.370 nan 0.000 0.502 67 G N 1.730 110.525 108.800 -0.009 0.000 2.216 67 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.269 67 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.269 67 G C 1.246 176.155 174.900 0.016 0.000 0.981 67 G CA 0.835 45.936 45.100 0.002 0.000 0.658 67 G HN 0.506 nan 8.290 nan 0.000 0.539 68 R N 0.139 120.657 120.500 0.030 0.000 2.394 68 R HA 0.123 4.463 4.340 -0.000 0.000 0.220 68 R C 0.044 176.366 176.300 0.037 0.000 0.887 68 R CA 1.087 57.209 56.100 0.035 0.000 1.034 68 R CB 0.153 30.482 30.300 0.047 0.000 1.179 68 R HN 0.315 nan 8.270 nan 0.000 0.561 69 T N 5.270 119.850 114.554 0.043 0.000 2.749 69 T HA 0.304 4.653 4.350 -0.000 0.000 0.295 69 T C -2.491 172.227 174.700 0.031 0.000 0.936 69 T CA -1.095 61.032 62.100 0.045 0.000 1.060 69 T CB 1.695 70.600 68.868 0.063 0.000 0.904 69 T HN 0.184 nan 8.240 nan 0.000 0.500 70 P HA 0.324 nan 4.420 nan 0.000 0.276 70 P C 0.588 177.903 177.300 0.024 0.000 1.235 70 P CA -0.038 63.073 63.100 0.020 0.000 0.772 70 P CB 0.805 32.516 31.700 0.018 0.000 0.871 71 G N 2.004 110.810 108.800 0.011 0.000 2.203 71 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.231 71 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.231 71 G C 0.013 174.918 174.900 0.008 0.000 1.058 71 G CA -0.403 44.703 45.100 0.011 0.000 0.781 71 G HN 0.536 nan 8.290 nan 0.000 0.496 72 S N -0.234 115.459 115.700 -0.012 0.000 2.405 72 S HA 0.300 4.770 4.470 -0.000 0.000 0.291 72 S C 1.634 176.176 174.600 -0.096 0.000 1.137 72 S CA -0.407 57.777 58.200 -0.027 0.000 1.061 72 S CB 0.959 64.146 63.200 -0.022 0.000 1.001 72 S HN 0.517 nan 8.310 nan 0.000 0.507 73 R N 2.453 122.850 120.500 -0.172 0.000 2.189 73 R HA -0.007 4.333 4.340 -0.000 0.000 0.223 73 R C 0.709 176.860 176.300 -0.249 0.000 1.092 73 R CA 0.208 56.127 56.100 -0.301 0.000 0.989 73 R CB -0.199 29.743 30.300 -0.597 0.000 0.876 73 R HN 0.650 nan 8.270 nan 0.000 0.457 74 N N 1.192 119.785 118.700 -0.179 0.000 2.698 74 N HA -0.195 4.545 4.740 -0.000 0.000 0.258 74 N C 0.101 175.540 175.510 -0.119 0.000 0.978 74 N CA 0.416 53.400 53.050 -0.110 0.000 0.777 74 N CB -0.878 37.564 38.487 -0.075 0.000 0.907 74 N HN 0.318 nan 8.380 nan 0.000 0.543 75 L N -1.619 119.489 121.223 -0.192 0.000 2.465 75 L HA -0.080 4.260 4.340 -0.000 0.000 0.224 75 L C 2.038 178.942 176.870 0.057 0.000 1.145 75 L CA 0.697 55.450 54.840 -0.144 0.000 0.834 75 L CB -0.252 41.598 42.059 -0.348 0.000 0.944 75 L HN 0.411 nan 8.230 nan 0.000 0.451 76 c N -0.592 118.085 118.600 0.128 0.000 2.673 76 c HA 0.137 4.707 4.570 -0.000 0.000 0.264 76 c C 1.167 175.282 174.090 0.042 0.000 1.304 76 c CA -0.580 55.831 56.329 0.138 0.000 1.727 76 c CB -1.389 41.232 42.510 0.185 0.000 1.932 76 c HN 0.691 nan 8.230 nan 0.000 0.563 77 N N 0.660 119.366 118.700 0.011 0.000 2.586 77 N HA -0.208 4.532 4.740 -0.000 0.000 0.282 77 N C -1.164 174.337 175.510 -0.016 0.000 1.171 77 N CA 0.743 53.785 53.050 -0.014 0.000 0.733 77 N CB -0.850 37.626 38.487 -0.019 0.000 0.910 77 N HN 0.514 nan 8.380 nan 0.000 0.548 78 I N 1.616 122.173 120.570 -0.020 0.000 2.714 78 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 78 I C -2.630 173.458 176.117 -0.049 0.000 1.663 78 I CA -1.366 59.916 61.300 -0.031 0.000 1.011 78 I CB 1.948 39.931 38.000 -0.029 0.000 1.462 78 I HN 0.042 nan 8.210 nan 0.000 0.476 79 P HA 0.230 nan 4.420 nan 0.000 0.284 79 P C 0.719 177.936 177.300 -0.138 0.000 1.253 79 P CA -0.104 62.944 63.100 -0.085 0.000 0.800 79 P CB 1.247 32.912 31.700 -0.059 0.000 0.961 80 c N 1.848 120.293 118.600 -0.259 0.000 2.391 80 c HA -0.164 4.406 4.570 -0.000 0.000 0.276 80 c C 2.932 176.836 174.090 -0.310 0.000 1.217 80 c CA 1.983 58.002 56.329 -0.516 0.000 1.766 80 c CB -1.851 39.937 42.510 -1.203 0.000 2.046 80 c HN 0.634 nan 8.230 nan 0.000 0.475 81 S N 1.107 116.717 115.700 -0.151 0.000 2.392 81 S HA -0.237 4.233 4.470 -0.000 0.000 0.232 81 S C 2.098 176.707 174.600 0.015 0.000 1.041 81 S CA 1.546 59.746 58.200 0.001 0.000 1.026 81 S CB -0.537 62.671 63.200 0.013 0.000 0.845 81 S HN 0.785 nan 8.310 nan 0.000 0.465 82 A N 1.337 124.144 122.820 -0.021 0.000 1.972 82 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 82 A C 2.019 179.610 177.584 0.012 0.000 1.169 82 A CA 1.053 53.088 52.037 -0.004 0.000 0.635 82 A CB -0.644 18.343 19.000 -0.022 0.000 0.810 82 A HN 0.505 nan 8.150 nan 0.000 0.446 83 L N -0.468 120.759 121.223 0.006 0.000 2.376 83 L HA -0.087 4.253 4.340 -0.000 0.000 0.219 83 L C 1.263 178.197 176.870 0.107 0.000 1.133 83 L CA 0.748 55.614 54.840 0.043 0.000 0.816 83 L CB -0.357 41.732 42.059 0.049 0.000 0.933 83 L HN 0.697 nan 8.230 nan 0.000 0.449 84 Q N 0.503 120.387 119.800 0.139 0.000 2.788 84 Q HA 0.401 4.741 4.340 -0.000 0.000 0.278 84 Q C -0.400 175.677 176.000 0.128 0.000 1.126 84 Q CA -0.371 55.531 55.803 0.165 0.000 1.017 84 Q CB 0.868 29.745 28.738 0.232 0.000 1.219 84 Q HN 0.207 nan 8.270 nan 0.000 0.503 85 S N -0.255 115.521 115.700 0.128 0.000 2.661 85 S HA 0.423 4.893 4.470 -0.000 0.000 0.268 85 S C 0.326 175.044 174.600 0.196 0.000 1.162 85 S CA -0.274 58.001 58.200 0.125 0.000 0.817 85 S CB 0.977 64.230 63.200 0.088 0.000 1.141 85 S HN 0.281 nan 8.310 nan 0.000 0.477 86 S N 1.151 116.956 115.700 0.175 0.000 2.462 86 S HA -0.084 4.386 4.470 -0.000 0.000 0.219 86 S C 0.559 175.401 174.600 0.403 0.000 1.048 86 S CA 1.531 59.884 58.200 0.255 0.000 1.119 86 S CB -1.192 62.055 63.200 0.079 0.000 1.100 86 S HN 0.960 nan 8.310 nan 0.000 0.411 87 D N 1.384 121.916 120.400 0.221 0.000 2.660 87 D HA -0.051 4.589 4.640 -0.000 0.000 0.253 87 D C 0.584 176.943 176.300 0.099 0.000 1.256 87 D CA -0.037 54.062 54.000 0.165 0.000 0.914 87 D CB -0.056 40.809 40.800 0.108 0.000 1.137 87 D HN 0.145 nan 8.370 nan 0.000 0.542 88 I N 3.666 124.247 120.570 0.019 0.000 2.761 88 I HA -0.248 3.922 4.170 -0.000 0.000 0.266 88 I C 1.738 177.867 176.117 0.020 0.000 1.239 88 I CA 1.243 62.477 61.300 -0.110 0.000 1.451 88 I CB -0.424 37.424 38.000 -0.254 0.000 1.096 88 I HN 0.485 nan 8.210 nan 0.000 0.465 89 T N 0.817 115.444 114.554 0.121 0.000 2.570 89 T HA -0.304 4.046 4.350 -0.000 0.000 0.266 89 T C 1.981 176.605 174.700 -0.127 0.000 1.071 89 T CA 2.082 64.160 62.100 -0.036 0.000 1.172 89 T CB -0.794 68.064 68.868 -0.016 0.000 0.864 89 T HN 0.564 nan 8.240 nan 0.000 0.421 90 A N 1.243 124.020 122.820 -0.072 0.000 1.873 90 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 90 A C 2.606 180.135 177.584 -0.092 0.000 1.193 90 A CA 2.544 54.536 52.037 -0.075 0.000 0.629 90 A CB -1.443 17.534 19.000 -0.039 0.000 0.826 90 A HN 0.535 nan 8.150 nan 0.000 0.447 91 T N 0.232 114.737 114.554 -0.083 0.000 2.746 91 T HA 0.032 4.382 4.350 -0.000 0.000 0.267 91 T C 2.207 176.813 174.700 -0.157 0.000 1.039 91 T CA 1.543 63.587 62.100 -0.092 0.000 1.142 91 T CB -0.531 68.290 68.868 -0.078 0.000 0.866 91 T HN 0.631 nan 8.240 nan 0.000 0.444 92 A N 2.859 125.562 122.820 -0.196 0.000 1.851 92 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 92 A C 2.314 179.688 177.584 -0.350 0.000 1.195 92 A CA 1.727 53.590 52.037 -0.289 0.000 0.622 92 A CB -0.792 18.080 19.000 -0.214 0.000 0.831 92 A HN 0.442 nan 8.150 nan 0.000 0.444 93 N N -0.421 118.096 118.700 -0.304 0.000 2.058 93 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 93 N C 1.903 177.248 175.510 -0.275 0.000 1.037 93 N CA 1.689 54.553 53.050 -0.310 0.000 0.848 93 N CB -0.876 37.465 38.487 -0.243 0.000 1.021 93 N HN 0.627 nan 8.380 nan 0.000 0.422 94 c N 1.673 120.156 118.600 -0.195 0.000 2.409 94 c HA 0.062 4.632 4.570 -0.000 0.000 0.288 94 c C 2.744 176.681 174.090 -0.254 0.000 1.395 94 c CA 0.798 57.034 56.329 -0.155 0.000 1.792 94 c CB -1.319 41.143 42.510 -0.080 0.000 1.847 94 c HN 0.412 nan 8.230 nan 0.000 0.534 95 A N 0.818 123.485 122.820 -0.255 0.000 1.897 95 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 95 A C 2.197 179.646 177.584 -0.225 0.000 1.181 95 A CA 1.649 53.586 52.037 -0.166 0.000 0.620 95 A CB -0.557 18.395 19.000 -0.080 0.000 0.821 95 A HN 0.737 nan 8.150 nan 0.000 0.443 96 K N 0.273 120.425 120.400 -0.413 0.000 2.059 96 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 96 K C 1.917 178.380 176.600 -0.228 0.000 1.050 96 K CA 1.908 57.865 56.287 -0.551 0.000 0.927 96 K CB -0.249 31.556 32.500 -1.159 0.000 0.714 96 K HN 0.420 nan 8.250 nan 0.000 0.447 97 K N 0.522 120.796 120.400 -0.209 0.000 2.209 97 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 97 K C 2.041 178.506 176.600 -0.224 0.000 1.048 97 K CA 1.073 57.325 56.287 -0.059 0.000 0.940 97 K CB -0.112 32.455 32.500 0.111 0.000 0.729 97 K HN 0.178 nan 8.250 nan 0.000 0.451 98 I N -0.087 120.085 120.570 -0.663 0.000 2.406 98 I HA -0.165 4.004 4.170 -0.000 0.000 0.249 98 I C 2.029 177.907 176.117 -0.398 0.000 1.122 98 I CA 0.645 61.367 61.300 -0.963 0.000 1.431 98 I CB 0.066 37.199 38.000 -1.445 0.000 1.087 98 I HN -0.101 nan 8.210 nan 0.000 0.424 99 V N -0.421 119.415 119.914 -0.130 0.000 3.573 99 V HA 0.008 4.128 4.120 -0.000 0.000 0.270 99 V C 1.415 177.633 176.094 0.208 0.000 1.221 99 V CA 1.192 63.580 62.300 0.145 0.000 1.163 99 V CB -0.088 31.996 31.823 0.435 0.000 0.847 99 V HN 0.303 nan 8.190 nan 0.000 0.468 100 S N -0.391 115.401 115.700 0.154 0.000 2.593 100 S HA 0.198 4.668 4.470 -0.000 0.000 0.236 100 S C 0.341 175.041 174.600 0.166 0.000 0.991 100 S CA -0.399 57.920 58.200 0.198 0.000 0.963 100 S CB 0.155 63.496 63.200 0.236 0.000 0.865 100 S HN 0.676 nan 8.310 nan 0.000 0.488 101 D N 1.027 121.517 120.400 0.149 0.000 2.496 101 D HA 0.454 5.094 4.640 -0.000 0.000 0.283 101 D C 1.606 177.991 176.300 0.143 0.000 1.214 101 D CA 0.261 54.376 54.000 0.192 0.000 1.089 101 D CB 0.297 41.259 40.800 0.270 0.000 1.141 101 D HN 0.121 nan 8.370 nan 0.000 0.580 102 G N -0.434 108.449 108.800 0.139 0.000 2.456 102 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.213 102 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.213 102 G C 1.018 175.973 174.900 0.092 0.000 1.215 102 G CA 0.184 45.349 45.100 0.108 0.000 0.805 102 G HN 0.488 nan 8.290 nan 0.000 0.537 103 N N 1.670 120.417 118.700 0.079 0.000 2.696 103 N HA 0.173 4.913 4.740 -0.000 0.000 0.196 103 N C 1.388 176.939 175.510 0.068 0.000 1.220 103 N CA 0.807 53.897 53.050 0.066 0.000 0.940 103 N CB -0.465 38.049 38.487 0.045 0.000 0.999 103 N HN 0.664 nan 8.380 nan 0.000 0.447 104 G N 0.901 109.748 108.800 0.078 0.000 2.697 104 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.240 104 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.240 104 G C 0.618 175.506 174.900 -0.020 0.000 1.346 104 G CA 0.159 45.315 45.100 0.093 0.000 0.887 104 G HN 0.312 nan 8.290 nan 0.000 0.569 105 M N 0.868 120.354 119.600 -0.190 0.000 2.632 105 M HA -0.023 4.457 4.480 -0.000 0.000 0.256 105 M C 2.132 178.299 176.300 -0.222 0.000 1.080 105 M CA 1.798 56.828 55.300 -0.450 0.000 1.084 105 M CB -0.422 31.281 32.600 -1.495 0.000 1.439 105 M HN 0.549 nan 8.290 nan 0.000 0.509 106 N N 1.289 119.977 118.700 -0.021 0.000 2.149 106 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 106 N C 1.568 177.147 175.510 0.115 0.000 1.019 106 N CA 1.586 54.723 53.050 0.145 0.000 0.857 106 N CB -0.682 37.891 38.487 0.143 0.000 0.997 106 N HN 0.453 nan 8.380 nan 0.000 0.426 107 A N -0.310 122.518 122.820 0.014 0.000 2.234 107 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 107 A C 1.051 178.577 177.584 -0.098 0.000 1.167 107 A CA 0.475 52.469 52.037 -0.071 0.000 0.698 107 A CB -0.822 18.075 19.000 -0.171 0.000 0.779 107 A HN 0.403 nan 8.150 nan 0.000 0.475 108 W N -0.073 121.179 121.300 -0.080 0.000 3.447 108 W HA 0.238 4.898 4.660 -0.000 0.000 0.348 108 W C 1.513 178.071 176.519 0.066 0.000 1.220 108 W CA 0.213 57.528 57.345 -0.051 0.000 1.809 108 W CB -0.527 28.838 29.460 -0.158 0.000 1.040 108 W HN 0.342 nan 8.180 nan 0.000 0.735 109 V N 1.715 121.773 119.914 0.240 0.000 0.662 109 V HA -0.442 3.678 4.120 -0.000 0.000 0.092 109 V C 0.963 177.212 176.094 0.257 0.000 1.183 109 V CA 2.928 65.350 62.300 0.203 0.000 3.189 109 V CB -1.510 30.396 31.823 0.138 0.000 0.403 109 V HN 0.158 nan 8.190 nan 0.000 0.389 110 A N -1.059 121.928 122.820 0.279 0.000 3.026 110 A HA 0.446 4.766 4.320 -0.000 0.000 0.272 110 A C 0.308 178.107 177.584 0.360 0.000 1.782 110 A CA 0.952 53.163 52.037 0.291 0.000 1.451 110 A CB -1.041 18.132 19.000 0.288 0.000 1.081 110 A HN 1.421 nan 8.150 nan 0.000 0.611 111 W N 0.759 122.131 121.300 0.120 0.000 4.585 111 W HA 0.003 4.663 4.660 -0.000 0.000 0.152 111 W C 1.566 178.126 176.519 0.068 0.000 0.886 111 W CA 0.452 57.831 57.345 0.058 0.000 1.632 111 W CB -0.057 29.412 29.460 0.016 0.000 0.505 111 W HN 0.438 nan 8.180 nan 0.000 1.038 112 R N 2.325 123.101 120.500 0.460 0.000 2.133 112 R HA -0.126 4.214 4.340 -0.000 0.000 0.247 112 R C 0.126 176.507 176.300 0.135 0.000 1.151 112 R CA 2.275 58.569 56.100 0.323 0.000 0.971 112 R CB -0.490 29.956 30.300 0.244 0.000 0.866 112 R HN 0.295 nan 8.270 nan 0.000 0.447 113 K N -3.568 116.899 120.400 0.112 0.000 2.477 113 K HA 0.369 4.689 4.320 -0.000 0.000 0.255 113 K C -0.582 176.087 176.600 0.115 0.000 0.952 113 K CA -0.432 55.896 56.287 0.068 0.000 0.826 113 K CB 1.482 34.023 32.500 0.068 0.000 1.331 113 K HN 0.072 nan 8.250 nan 0.000 0.437 114 H N -0.255 118.774 119.070 -0.069 0.000 4.089 114 H HA -0.199 4.357 4.556 -0.000 0.000 0.142 114 H C -0.236 175.089 175.328 -0.005 0.000 0.778 114 H CA 1.124 57.119 56.048 -0.089 0.000 1.258 114 H CB -1.264 28.410 29.762 -0.146 0.000 0.810 114 H HN 0.833 nan 8.280 nan 0.000 0.487 115 c N 1.016 119.506 118.600 -0.184 0.000 4.491 115 c HA 0.269 4.839 4.570 -0.000 0.000 0.458 115 c C 0.232 173.873 174.090 -0.749 0.000 1.644 115 c CA 0.328 56.410 56.329 -0.412 0.000 2.151 115 c CB -0.521 41.648 42.510 -0.568 0.000 3.250 115 c HN 0.560 nan 8.230 nan 0.000 0.648 116 K N 1.322 121.259 120.400 -0.772 0.000 2.401 116 K HA 0.422 4.742 4.320 -0.000 0.000 0.278 116 K C 1.112 177.499 176.600 -0.354 0.000 1.018 116 K CA 1.068 56.891 56.287 -0.773 0.000 0.981 116 K CB -0.086 32.184 32.500 -0.384 0.000 0.933 116 K HN 1.107 nan 8.250 nan 0.000 0.477 117 G N 2.036 110.680 108.800 -0.260 0.000 2.458 117 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.237 117 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.237 117 G C 0.316 175.167 174.900 -0.082 0.000 1.113 117 G CA 0.835 45.867 45.100 -0.113 0.000 0.655 117 G HN 1.240 nan 8.290 nan 0.000 0.513 118 T N -0.498 113.999 114.554 -0.095 0.000 2.937 118 T HA 0.347 4.697 4.350 -0.000 0.000 0.316 118 T C 0.186 174.884 174.700 -0.003 0.000 1.079 118 T CA 0.697 62.783 62.100 -0.023 0.000 1.131 118 T CB 1.321 70.207 68.868 0.030 0.000 1.000 118 T HN 0.354 nan 8.240 nan 0.000 0.549 119 D N 2.360 122.773 120.400 0.021 0.000 2.541 119 D HA 0.131 4.771 4.640 -0.000 0.000 0.231 119 D C 1.568 177.916 176.300 0.080 0.000 1.163 119 D CA -0.027 53.992 54.000 0.031 0.000 1.077 119 D CB -0.367 40.443 40.800 0.018 0.000 1.110 119 D HN 0.550 nan 8.370 nan 0.000 0.499 120 V N 1.456 121.432 119.914 0.104 0.000 2.982 120 V HA -0.268 3.852 4.120 -0.000 0.000 0.265 120 V C 2.061 178.317 176.094 0.270 0.000 1.122 120 V CA 1.103 63.546 62.300 0.238 0.000 1.143 120 V CB -0.749 31.113 31.823 0.064 0.000 0.726 120 V HN 0.407 nan 8.190 nan 0.000 0.507 121 R N 1.304 121.883 120.500 0.132 0.000 2.154 121 R HA -0.148 4.192 4.340 -0.000 0.000 0.248 121 R C 2.408 178.767 176.300 0.098 0.000 1.155 121 R CA 1.861 58.020 56.100 0.099 0.000 0.979 121 R CB -1.124 29.208 30.300 0.052 0.000 0.869 121 R HN 0.721 nan 8.270 nan 0.000 0.452 122 V N -1.780 118.171 119.914 0.062 0.000 2.282 122 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 122 V C 1.620 177.669 176.094 -0.074 0.000 1.057 122 V CA 1.765 64.024 62.300 -0.067 0.000 1.032 122 V CB -1.112 30.582 31.823 -0.215 0.000 0.645 122 V HN 0.329 nan 8.190 nan 0.000 0.447 123 W N 0.482 121.762 121.300 -0.034 0.000 2.387 123 W HA 0.069 4.729 4.660 -0.000 0.000 0.272 123 W C 2.345 178.871 176.519 0.013 0.000 1.224 123 W CA 1.251 58.583 57.345 -0.022 0.000 1.210 123 W CB -0.697 28.734 29.460 -0.047 0.000 1.125 123 W HN 0.264 nan 8.180 nan 0.000 0.572 124 I N 0.340 121.036 120.570 0.211 0.000 2.716 124 I HA -0.035 4.135 4.170 -0.000 0.000 0.259 124 I C 1.902 178.071 176.117 0.086 0.000 1.172 124 I CA 0.452 61.836 61.300 0.140 0.000 1.478 124 I CB -1.201 36.865 38.000 0.110 0.000 1.104 124 I HN -0.163 nan 8.210 nan 0.000 0.439 125 K N 1.618 122.050 120.400 0.052 0.000 2.484 125 K HA 0.352 4.672 4.320 -0.000 0.000 0.280 125 K C 1.145 177.756 176.600 0.018 0.000 1.013 125 K CA 0.548 56.847 56.287 0.020 0.000 1.029 125 K CB -0.579 31.913 32.500 -0.012 0.000 0.902 125 K HN 0.602 nan 8.250 nan 0.000 0.481 126 G N -0.011 108.800 108.800 0.018 0.000 2.258 126 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.233 126 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.233 126 G C 1.549 176.469 174.900 0.034 0.000 1.006 126 G CA 0.597 45.709 45.100 0.019 0.000 0.620 126 G HN 1.078 nan 8.290 nan 0.000 0.511 127 c N -0.186 118.443 118.600 0.048 0.000 2.485 127 c HA 0.543 5.112 4.570 -0.000 0.000 0.277 127 c C 1.462 175.577 174.090 0.040 0.000 1.376 127 c CA 0.668 57.030 56.329 0.054 0.000 1.759 127 c CB -0.378 42.176 42.510 0.073 0.000 1.970 127 c HN 0.981 nan 8.230 nan 0.000 0.509 128 R N -0.060 120.461 120.500 0.035 0.000 2.823 128 R HA -0.108 4.232 4.340 -0.000 0.000 0.294 128 R C -1.211 175.107 176.300 0.029 0.000 0.952 128 R CA 0.343 56.460 56.100 0.028 0.000 0.695 128 R CB -1.946 28.367 30.300 0.022 0.000 1.795 128 R HN 0.608 nan 8.270 nan 0.000 0.468 129 L N 0.000 121.243 121.223 0.033 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.860 54.840 0.033 0.000 0.813 129 L CB 0.000 42.084 42.059 0.041 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502