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 3kwo_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVTKQLLQXQ ADAHHLWVKF HNYHWNVKGL QFFSIHEYTE KAYEEXAELF DATA SEQUENCE DSCAERVLQL GEKAITCQKV LXENAKSPKV AKDCFTPLEV IELIKQDYEY DATA SEQUENCE LLAEFKKLNE AAEKESDTTT AAFAQENIAK YEKSLWXIGA TLQGAC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 V N 1.746 121.667 119.914 0.011 0.000 2.255 3 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 3 V C 3.155 179.257 176.094 0.013 0.000 1.051 3 V CA 2.947 65.259 62.300 0.020 0.000 1.018 3 V CB -1.663 30.175 31.823 0.025 0.000 0.641 3 V HN 1.136 nan 8.190 nan 0.000 0.445 4 T N -1.940 112.615 114.554 0.002 0.000 2.821 4 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 4 T C 1.837 176.532 174.700 -0.009 0.000 1.046 4 T CA 1.432 63.527 62.100 -0.008 0.000 1.139 4 T CB -0.315 68.544 68.868 -0.016 0.000 0.871 4 T HN 0.420 nan 8.240 nan 0.000 0.454 5 K N 0.629 121.025 120.400 -0.007 0.000 2.057 5 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 5 K C 2.650 179.245 176.600 -0.008 0.000 1.049 5 K CA 1.565 57.847 56.287 -0.008 0.000 0.931 5 K CB -0.218 32.278 32.500 -0.007 0.000 0.714 5 K HN 0.289 nan 8.250 nan 0.000 0.440 6 Q N 1.270 121.066 119.800 -0.006 0.000 2.124 6 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 6 Q C 1.807 177.802 176.000 -0.009 0.000 0.977 6 Q CA 1.391 57.186 55.803 -0.013 0.000 0.850 6 Q CB -0.187 28.544 28.738 -0.012 0.000 0.901 6 Q HN 0.280 nan 8.270 nan 0.000 0.429 7 L N -0.477 120.753 121.223 0.012 0.000 2.083 7 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 7 L C 2.273 179.142 176.870 -0.002 0.000 1.083 7 L CA 0.983 55.838 54.840 0.025 0.000 0.752 7 L CB -0.403 41.669 42.059 0.021 0.000 0.899 7 L HN 0.279 nan 8.230 nan 0.000 0.433 8 L N -0.957 120.257 121.223 -0.015 0.000 2.093 8 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 8 L C 1.652 178.521 176.870 -0.002 0.000 1.085 8 L CA 0.222 55.049 54.840 -0.022 0.000 0.755 8 L CB -0.318 41.726 42.059 -0.025 0.000 0.904 8 L HN 0.273 nan 8.230 nan 0.000 0.435 12 A N 1.341 124.251 122.820 0.151 0.000 1.908 12 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 12 A C 1.423 179.132 177.584 0.208 0.000 1.181 12 A CA 2.066 54.209 52.037 0.177 0.000 0.627 12 A CB -0.512 18.541 19.000 0.089 0.000 0.818 12 A HN 0.527 nan 8.150 nan 0.000 0.445 13 D N -0.004 120.494 120.400 0.164 0.000 2.144 13 D HA -0.017 4.623 4.640 -0.000 0.000 0.200 13 D C 2.249 178.643 176.300 0.156 0.000 0.978 13 D CA 1.396 55.495 54.000 0.165 0.000 0.833 13 D CB -0.452 40.471 40.800 0.204 0.000 0.961 13 D HN 0.421 nan 8.370 nan 0.000 0.470 14 A N 0.746 123.677 122.820 0.184 0.000 1.908 14 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 14 A C 2.102 179.782 177.584 0.161 0.000 1.181 14 A CA 1.721 53.871 52.037 0.188 0.000 0.627 14 A CB -0.939 18.237 19.000 0.293 0.000 0.818 14 A HN 0.388 nan 8.150 nan 0.000 0.445 15 H N -1.370 117.774 119.070 0.124 0.000 2.321 15 H HA -0.210 4.346 4.556 -0.000 0.000 0.300 15 H C 2.094 177.458 175.328 0.060 0.000 1.087 15 H CA 2.015 58.024 56.048 -0.065 0.000 1.319 15 H CB -0.500 29.206 29.762 -0.094 0.000 1.379 15 H HN 0.768 nan 8.280 nan 0.000 0.501 16 H N 0.636 119.661 119.070 -0.075 0.000 2.319 16 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 16 H C 2.555 177.723 175.328 -0.266 0.000 1.092 16 H CA 1.552 57.504 56.048 -0.160 0.000 1.302 16 H CB 0.075 29.795 29.762 -0.071 0.000 1.373 16 H HN 0.329 nan 8.280 nan 0.000 0.497 17 L N -0.663 120.343 121.223 -0.361 0.000 2.141 17 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 17 L C 2.581 178.967 176.870 -0.806 0.000 1.094 17 L CA 1.062 55.432 54.840 -0.784 0.000 0.763 17 L CB -0.572 40.996 42.059 -0.819 0.000 0.908 17 L HN 0.395 nan 8.230 nan 0.000 0.437 18 W N 0.502 121.470 121.300 -0.553 0.000 2.335 18 W HA -0.221 4.439 4.660 -0.000 0.000 0.311 18 W C 2.249 178.581 176.519 -0.311 0.000 1.213 18 W CA 1.869 59.010 57.345 -0.340 0.000 1.274 18 W CB -0.236 29.060 29.460 -0.273 0.000 1.148 18 W HN -0.188 nan 8.180 nan 0.000 0.498 19 V N 1.233 120.987 119.914 -0.265 0.000 2.307 19 V HA -0.303 3.817 4.120 -0.000 0.000 0.245 19 V C 2.373 178.181 176.094 -0.477 0.000 1.045 19 V CA 2.345 64.403 62.300 -0.404 0.000 1.024 19 V CB -0.943 30.718 31.823 -0.270 0.000 0.651 19 V HN 0.129 nan 8.190 nan 0.000 0.449 20 K N -0.564 119.508 120.400 -0.546 0.000 2.057 20 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 20 K C 2.106 178.252 176.600 -0.756 0.000 1.049 20 K CA 1.408 57.327 56.287 -0.615 0.000 0.931 20 K CB -0.321 31.772 32.500 -0.679 0.000 0.714 20 K HN 0.324 nan 8.250 nan 0.000 0.440 21 F N 0.931 120.411 119.950 -0.784 0.000 2.269 21 F HA -0.119 4.408 4.527 0.000 0.000 0.301 21 F C 2.042 177.425 175.800 -0.695 0.000 1.082 21 F CA 1.118 58.688 58.000 -0.717 0.000 1.360 21 F CB -1.084 37.706 39.000 -0.349 0.000 1.041 21 F HN 0.170 nan 8.300 nan 0.000 0.512 22 H N -1.000 117.605 119.070 -0.776 0.000 2.389 22 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 22 H C 2.221 176.817 175.328 -1.220 0.000 1.081 22 H CA 1.489 56.746 56.048 -1.318 0.000 1.345 22 H CB -0.208 28.397 29.762 -1.927 0.000 1.393 22 H HN 0.029 nan 8.280 nan 0.000 0.520 23 N N 0.177 118.530 118.700 -0.578 0.000 2.069 23 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 23 N C 1.330 176.952 175.510 0.186 0.000 1.031 23 N CA 1.488 54.521 53.050 -0.029 0.000 0.852 23 N CB -0.381 38.150 38.487 0.073 0.000 1.018 23 N HN 0.278 nan 8.380 nan 0.000 0.423 24 Y N 0.172 120.412 120.300 -0.101 0.000 2.165 24 Y HA -0.133 4.417 4.550 -0.000 0.000 0.286 24 Y C 2.607 178.495 175.900 -0.020 0.000 1.155 24 Y CA 1.358 59.328 58.100 -0.217 0.000 1.164 24 Y CB -1.539 36.687 38.460 -0.391 0.000 0.978 24 Y HN 0.424 nan 8.280 nan 0.000 0.513 25 H N -1.269 117.752 119.070 -0.081 0.000 2.389 25 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 25 H C 1.563 177.015 175.328 0.208 0.000 1.081 25 H CA 2.126 58.092 56.048 -0.136 0.000 1.345 25 H CB -0.274 29.245 29.762 -0.405 0.000 1.393 25 H HN 0.169 nan 8.280 nan 0.000 0.520 26 W N 0.025 121.480 121.300 0.259 0.000 2.576 26 W HA 0.154 4.814 4.660 -0.000 0.000 0.275 26 W C 1.013 177.714 176.519 0.303 0.000 1.241 26 W CA 0.546 58.041 57.345 0.250 0.000 1.328 26 W CB -0.520 29.073 29.460 0.223 0.000 1.092 26 W HN 0.343 nan 8.180 nan 0.000 0.586 27 N N -0.644 118.400 118.700 0.573 0.000 2.184 27 N HA 0.046 4.786 4.740 -0.000 0.000 0.206 27 N C 0.145 175.939 175.510 0.474 0.000 1.151 27 N CA -0.177 53.160 53.050 0.478 0.000 0.878 27 N CB 1.329 40.085 38.487 0.448 0.000 1.014 27 N HN -0.287 nan 8.380 nan 0.000 0.512 28 V N 1.605 121.817 119.914 0.498 0.000 2.740 28 V HA 0.144 4.264 4.120 -0.000 0.000 0.303 28 V C -0.621 175.718 176.094 0.409 0.000 1.054 28 V CA 0.246 62.793 62.300 0.413 0.000 1.106 28 V CB 0.715 32.689 31.823 0.251 0.000 0.957 28 V HN 0.042 nan 8.190 nan 0.000 0.486 29 K N 4.429 124.995 120.400 0.277 0.000 2.371 29 K HA 0.831 5.151 4.320 -0.000 0.000 0.251 29 K C -0.070 176.625 176.600 0.158 0.000 0.934 29 K CA 0.218 56.620 56.287 0.190 0.000 0.798 29 K CB 1.604 34.165 32.500 0.100 0.000 1.204 29 K HN 1.331 nan 8.250 nan 0.000 0.427 30 G N 0.412 109.290 108.800 0.130 0.000 2.371 30 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.663 30 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.663 30 G C -0.117 174.858 174.900 0.124 0.000 1.311 30 G CA -0.488 44.671 45.100 0.099 0.000 0.985 30 G HN 0.408 nan 8.290 nan 0.000 0.566 31 L N -0.117 121.156 121.223 0.083 0.000 2.131 31 L HA 0.098 4.438 4.340 -0.000 0.000 0.210 31 L C 2.321 179.260 176.870 0.115 0.000 1.092 31 L CA 2.736 57.625 54.840 0.081 0.000 0.759 31 L CB -0.557 41.529 42.059 0.045 0.000 0.903 31 L HN 0.610 nan 8.230 nan 0.000 0.435 32 Q N -1.834 118.027 119.800 0.102 0.000 2.247 32 Q HA 0.036 4.376 4.340 -0.000 0.000 0.205 32 Q C 1.363 177.435 176.000 0.119 0.000 0.896 32 Q CA 0.015 55.869 55.803 0.086 0.000 0.950 32 Q CB -0.512 28.233 28.738 0.012 0.000 1.054 32 Q HN 0.495 nan 8.270 nan 0.000 0.482 33 F N 0.212 120.204 119.950 0.069 0.000 2.087 33 F HA -0.330 4.197 4.527 -0.000 0.000 0.299 33 F C 1.524 177.405 175.800 0.135 0.000 1.100 33 F CA 1.604 59.658 58.000 0.089 0.000 1.226 33 F CB -0.153 38.893 39.000 0.078 0.000 0.983 33 F HN 0.269 nan 8.300 nan 0.000 0.479 34 F N 1.185 121.112 119.950 -0.039 0.000 2.163 34 F HA -0.082 4.445 4.527 -0.000 0.000 0.297 34 F C 2.821 178.550 175.800 -0.117 0.000 1.094 34 F CA 1.521 59.432 58.000 -0.149 0.000 1.290 34 F CB -0.945 38.105 39.000 0.083 0.000 1.017 34 F HN 0.141 nan 8.300 nan 0.000 0.483 35 S N 0.391 116.055 115.700 -0.060 0.000 2.383 35 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 35 S C 2.070 176.557 174.600 -0.189 0.000 1.026 35 S CA 1.264 59.385 58.200 -0.133 0.000 0.981 35 S CB -0.904 62.272 63.200 -0.040 0.000 0.818 35 S HN 0.283 nan 8.310 nan 0.000 0.472 36 I N 2.346 122.801 120.570 -0.191 0.000 2.252 36 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 36 I C 2.579 178.578 176.117 -0.197 0.000 1.102 36 I CA 1.736 62.929 61.300 -0.179 0.000 1.385 36 I CB -1.709 36.194 38.000 -0.161 0.000 1.064 36 I HN 0.467 nan 8.210 nan 0.000 0.414 37 H N 1.386 120.148 119.070 -0.514 0.000 2.319 37 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 37 H C 2.062 177.200 175.328 -0.316 0.000 1.092 37 H CA 1.887 57.609 56.048 -0.543 0.000 1.302 37 H CB 0.284 29.422 29.762 -1.039 0.000 1.373 37 H HN 0.132 nan 8.280 nan 0.000 0.497 38 E N -0.272 119.674 120.200 -0.423 0.000 2.106 38 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 38 E C 2.007 178.433 176.600 -0.291 0.000 0.984 38 E CA 0.989 57.151 56.400 -0.398 0.000 0.806 38 E CB -0.605 28.813 29.700 -0.470 0.000 0.750 38 E HN 0.628 nan 8.360 nan 0.000 0.458 39 Y N 1.863 121.968 120.300 -0.325 0.000 2.200 39 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 39 Y C 2.482 178.183 175.900 -0.331 0.000 1.137 39 Y CA 2.338 60.269 58.100 -0.281 0.000 1.163 39 Y CB -0.327 37.984 38.460 -0.249 0.000 0.988 39 Y HN 0.109 nan 8.280 nan 0.000 0.518 40 T N -2.466 111.939 114.554 -0.249 0.000 2.995 40 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 40 T C 1.687 175.987 174.700 -0.668 0.000 1.091 40 T CA 1.174 63.053 62.100 -0.367 0.000 1.128 40 T CB -0.343 68.426 68.868 -0.164 0.000 0.891 40 T HN 0.532 nan 8.240 nan 0.000 0.492 41 E N 1.298 121.016 120.200 -0.803 0.000 2.028 41 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 41 E C 2.210 178.099 176.600 -1.184 0.000 0.988 41 E CA 1.099 56.637 56.400 -1.437 0.000 0.799 41 E CB -0.082 29.102 29.700 -0.860 0.000 0.755 41 E HN 0.404 nan 8.360 nan 0.000 0.447 42 K N 0.698 120.685 120.400 -0.690 0.000 2.063 42 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 42 K C 1.788 178.141 176.600 -0.412 0.000 1.048 42 K CA 1.597 57.594 56.287 -0.482 0.000 0.928 42 K CB -0.518 31.745 32.500 -0.395 0.000 0.713 42 K HN 0.188 nan 8.250 nan 0.000 0.442 43 A N 0.254 122.790 122.820 -0.472 0.000 1.883 43 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 43 A C 2.194 179.870 177.584 0.154 0.000 1.186 43 A CA 1.837 53.770 52.037 -0.174 0.000 0.624 43 A CB -1.156 17.606 19.000 -0.397 0.000 0.822 43 A HN 0.634 nan 8.150 nan 0.000 0.444 44 Y N -0.166 120.116 120.300 -0.030 0.000 2.293 44 Y HA 0.007 4.557 4.550 -0.000 0.000 0.291 44 Y C 1.741 177.711 175.900 0.117 0.000 1.137 44 Y CA 1.097 59.184 58.100 -0.022 0.000 1.202 44 Y CB -0.962 37.146 38.460 -0.586 0.000 0.990 44 Y HN 0.415 nan 8.280 nan 0.000 0.537 45 E N 0.982 121.207 120.200 0.043 0.000 2.110 45 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 45 E C 0.681 177.393 176.600 0.187 0.000 0.988 45 E CA 1.071 57.564 56.400 0.156 0.000 0.804 45 E CB -0.074 29.597 29.700 -0.048 0.000 0.745 45 E HN 0.678 nan 8.360 nan 0.000 0.458 49 E N 0.055 120.384 120.200 0.215 0.000 2.077 49 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 49 E C 1.852 178.587 176.600 0.225 0.000 0.989 49 E CA 1.531 58.043 56.400 0.187 0.000 0.800 49 E CB -0.110 29.685 29.700 0.158 0.000 0.746 49 E HN 0.491 nan 8.360 nan 0.000 0.452 50 L N 0.533 121.925 121.223 0.282 0.000 2.046 50 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 50 L C 2.059 179.109 176.870 0.300 0.000 1.077 50 L CA 1.463 56.508 54.840 0.342 0.000 0.747 50 L CB -0.526 41.754 42.059 0.370 0.000 0.896 50 L HN 0.075 nan 8.230 nan 0.000 0.432 51 F N 0.616 120.633 119.950 0.111 0.000 2.091 51 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 51 F C 2.273 178.085 175.800 0.020 0.000 1.103 51 F CA 2.256 60.285 58.000 0.049 0.000 1.228 51 F CB -0.559 38.432 39.000 -0.016 0.000 0.984 51 F HN 0.311 nan 8.300 nan 0.000 0.477 52 D N -0.734 119.714 120.400 0.081 0.000 2.117 52 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 52 D C 2.201 178.443 176.300 -0.097 0.000 0.982 52 D CA 1.602 55.568 54.000 -0.058 0.000 0.828 52 D CB -0.117 40.715 40.800 0.052 0.000 0.967 52 D HN 0.286 nan 8.370 nan 0.000 0.464 53 S N -1.062 114.622 115.700 -0.026 0.000 2.383 53 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 53 S C 2.275 176.752 174.600 -0.204 0.000 1.026 53 S CA 0.798 58.926 58.200 -0.120 0.000 0.981 53 S CB -0.401 62.760 63.200 -0.064 0.000 0.818 53 S HN 0.455 nan 8.310 nan 0.000 0.472 54 C N 1.721 120.971 119.300 -0.082 0.000 2.453 54 C HA 0.094 4.554 4.460 -0.000 0.000 0.277 54 C C 3.098 177.994 174.990 -0.156 0.000 1.262 54 C CA 0.411 59.386 59.018 -0.070 0.000 1.718 54 C CB -1.480 26.283 27.740 0.038 0.000 2.031 54 C HN 0.673 nan 8.230 nan 0.000 0.480 55 A N 0.672 123.349 122.820 -0.238 0.000 1.883 55 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 55 A C 1.982 179.455 177.584 -0.185 0.000 1.186 55 A CA 1.872 53.755 52.037 -0.256 0.000 0.624 55 A CB -0.644 18.121 19.000 -0.392 0.000 0.822 55 A HN 0.710 nan 8.150 nan 0.000 0.444 56 E N -1.229 118.864 120.200 -0.178 0.000 2.150 56 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 56 E C 2.250 178.764 176.600 -0.143 0.000 0.985 56 E CA 1.031 57.345 56.400 -0.143 0.000 0.814 56 E CB -0.072 29.552 29.700 -0.128 0.000 0.752 56 E HN 0.454 nan 8.360 nan 0.000 0.466 57 R N 0.662 121.055 120.500 -0.179 0.000 2.092 57 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 57 R C 2.012 178.248 176.300 -0.107 0.000 1.119 57 R CA 0.932 56.933 56.100 -0.165 0.000 0.970 57 R CB -0.556 29.604 30.300 -0.233 0.000 0.864 57 R HN 0.008 nan 8.270 nan 0.000 0.440 58 V N 0.704 120.557 119.914 -0.101 0.000 2.343 58 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 58 V C 2.258 178.310 176.094 -0.071 0.000 1.051 58 V CA 1.828 64.083 62.300 -0.076 0.000 1.036 58 V CB -0.433 31.342 31.823 -0.080 0.000 0.654 58 V HN 0.286 nan 8.190 nan 0.000 0.451 59 L N -0.650 120.524 121.223 -0.082 0.000 2.056 59 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 59 L C 2.664 179.498 176.870 -0.060 0.000 1.078 59 L CA 1.590 56.388 54.840 -0.070 0.000 0.749 59 L CB -0.593 41.420 42.059 -0.076 0.000 0.901 59 L HN 0.347 nan 8.230 nan 0.000 0.433 60 Q N -0.113 119.647 119.800 -0.067 0.000 2.170 60 Q HA -0.160 4.180 4.340 -0.000 0.000 0.203 60 Q C 1.975 177.948 176.000 -0.045 0.000 0.976 60 Q CA 1.171 56.940 55.803 -0.056 0.000 0.858 60 Q CB -0.100 28.599 28.738 -0.066 0.000 0.907 60 Q HN 0.513 nan 8.270 nan 0.000 0.433 61 L N -0.542 120.653 121.223 -0.046 0.000 2.627 61 L HA 0.121 4.461 4.340 -0.000 0.000 0.233 61 L C 0.940 177.792 176.870 -0.030 0.000 1.144 61 L CA 0.337 55.157 54.840 -0.034 0.000 0.892 61 L CB -0.161 41.880 42.059 -0.031 0.000 1.039 61 L HN 0.448 nan 8.230 nan 0.000 0.442 62 G N -0.122 108.658 108.800 -0.034 0.000 2.141 62 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 62 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 62 G C 0.040 174.922 174.900 -0.030 0.000 0.982 62 G CA 0.132 45.214 45.100 -0.029 0.000 0.662 62 G HN 0.364 nan 8.290 nan 0.000 0.527 63 E N -0.258 119.921 120.200 -0.035 0.000 2.281 63 E HA 0.766 5.116 4.350 -0.000 0.000 0.257 63 E C 0.072 176.646 176.600 -0.044 0.000 0.971 63 E CA -0.859 55.520 56.400 -0.035 0.000 0.839 63 E CB 0.757 30.437 29.700 -0.034 0.000 1.238 63 E HN 0.177 nan 8.360 nan 0.000 0.412 64 K N 0.471 120.846 120.400 -0.043 0.000 2.172 64 K HA 0.644 4.964 4.320 -0.000 0.000 0.276 64 K C -0.622 175.940 176.600 -0.064 0.000 1.013 64 K CA -0.456 55.801 56.287 -0.051 0.000 0.913 64 K CB 1.539 34.014 32.500 -0.042 0.000 1.055 64 K HN 0.536 nan 8.250 nan 0.000 0.461 65 A N 3.315 126.084 122.820 -0.084 0.000 2.346 65 A HA 0.283 4.603 4.320 -0.000 0.000 0.252 65 A C -0.040 177.485 177.584 -0.098 0.000 1.089 65 A CA -0.386 51.583 52.037 -0.115 0.000 0.797 65 A CB 0.038 18.940 19.000 -0.165 0.000 1.047 65 A HN 0.752 nan 8.150 nan 0.000 0.494 66 I N 0.649 121.154 120.570 -0.107 0.000 2.496 66 I HA 0.162 4.332 4.170 -0.000 0.000 0.285 66 I C 1.270 177.345 176.117 -0.069 0.000 1.080 66 I CA 0.570 61.827 61.300 -0.072 0.000 1.404 66 I CB 1.244 39.214 38.000 -0.050 0.000 1.403 66 I HN 0.845 nan 8.210 nan 0.000 0.539 67 T N 0.495 115.022 114.554 -0.045 0.000 3.043 67 T HA 0.108 4.458 4.350 -0.000 0.000 0.272 67 T C 0.173 174.858 174.700 -0.026 0.000 0.990 67 T CA -0.269 61.813 62.100 -0.030 0.000 0.897 67 T CB -0.099 68.749 68.868 -0.033 0.000 1.111 67 T HN 0.563 nan 8.240 nan 0.000 0.529 68 C N 3.930 123.211 119.300 -0.033 0.000 2.295 68 C HA 0.455 4.915 4.460 -0.000 0.000 0.331 68 C C 2.069 177.023 174.990 -0.059 0.000 1.280 68 C CA -0.518 58.478 59.018 -0.037 0.000 1.746 68 C CB 0.852 28.575 27.740 -0.028 0.000 2.328 68 C HN 0.706 nan 8.230 nan 0.000 0.521 69 Q N 4.236 123.992 119.800 -0.073 0.000 2.291 69 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 69 Q C 1.788 177.753 176.000 -0.058 0.000 0.976 69 Q CA 1.633 57.368 55.803 -0.114 0.000 0.875 69 Q CB -0.129 28.559 28.738 -0.083 0.000 0.927 69 Q HN 0.887 nan 8.270 nan 0.000 0.450 70 K N 1.078 121.460 120.400 -0.030 0.000 2.062 70 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 70 K C 1.970 178.561 176.600 -0.015 0.000 1.051 70 K CA 1.115 57.395 56.287 -0.012 0.000 0.941 70 K CB 0.075 32.570 32.500 -0.007 0.000 0.719 70 K HN 0.129 nan 8.250 nan 0.000 0.440 71 V N 2.348 122.248 119.914 -0.022 0.000 2.343 71 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 71 V C 1.801 177.885 176.094 -0.017 0.000 1.051 71 V CA 1.171 63.460 62.300 -0.019 0.000 1.036 71 V CB -0.381 31.430 31.823 -0.021 0.000 0.654 71 V HN 0.236 nan 8.190 nan 0.000 0.451 75 N N 1.292 119.981 118.700 -0.018 0.000 2.424 75 N HA 0.155 4.895 4.740 -0.000 0.000 0.178 75 N C 0.214 175.711 175.510 -0.021 0.000 1.060 75 N CA 0.772 53.815 53.050 -0.012 0.000 0.901 75 N CB 0.339 38.827 38.487 0.002 0.000 0.979 75 N HN 0.145 nan 8.380 nan 0.000 0.451 76 A N 0.838 123.625 122.820 -0.056 0.000 2.511 76 A HA 0.169 4.489 4.320 -0.000 0.000 0.242 76 A C 0.730 178.210 177.584 -0.173 0.000 1.069 76 A CA 0.276 52.242 52.037 -0.117 0.000 0.763 76 A CB 0.266 19.113 19.000 -0.255 0.000 1.001 76 A HN 0.201 nan 8.150 nan 0.000 0.498 77 K N 1.275 121.603 120.400 -0.119 0.000 2.483 77 K HA 0.112 4.432 4.320 -0.000 0.000 0.206 77 K C 0.286 176.676 176.600 -0.349 0.000 1.086 77 K CA 0.265 56.482 56.287 -0.117 0.000 1.052 77 K CB 0.657 33.196 32.500 0.065 0.000 0.904 77 K HN 0.793 nan 8.250 nan 0.000 0.557 78 S N 1.688 117.068 115.700 -0.533 0.000 2.589 78 S HA 0.230 4.700 4.470 -0.000 0.000 0.265 78 S C -2.533 171.870 174.600 -0.329 0.000 1.342 78 S CA -1.226 56.426 58.200 -0.915 0.000 1.005 78 S CB 0.072 62.988 63.200 -0.473 0.000 0.909 78 S HN -0.127 nan 8.310 nan 0.000 0.555 79 P HA 0.142 nan 4.420 nan 0.000 0.264 79 P C -0.520 176.838 177.300 0.097 0.000 1.193 79 P CA 0.048 63.125 63.100 -0.039 0.000 0.763 79 P CB 0.248 31.950 31.700 0.004 0.000 0.810 80 K N 1.644 122.101 120.400 0.095 0.000 2.218 80 K HA 0.414 4.734 4.320 -0.000 0.000 0.276 80 K C -0.143 176.535 176.600 0.130 0.000 1.022 80 K CA -0.748 55.624 56.287 0.142 0.000 0.946 80 K CB 0.934 33.488 32.500 0.089 0.000 1.000 80 K HN 0.278 nan 8.250 nan 0.000 0.468 81 V N -0.828 119.175 119.914 0.148 0.000 2.531 81 V HA 0.628 4.748 4.120 -0.000 0.000 0.301 81 V C -0.272 175.923 176.094 0.168 0.000 1.034 81 V CA -0.473 61.937 62.300 0.182 0.000 0.865 81 V CB 1.415 33.408 31.823 0.284 0.000 0.995 81 V HN 0.817 nan 8.190 nan 0.000 0.424 82 A N 4.789 127.692 122.820 0.138 0.000 2.842 82 A HA 0.542 4.862 4.320 -0.000 0.000 0.298 82 A C 0.424 178.055 177.584 0.078 0.000 1.293 82 A CA -0.375 51.722 52.037 0.101 0.000 0.959 82 A CB -0.270 18.772 19.000 0.070 0.000 1.119 82 A HN 0.823 nan 8.150 nan 0.000 0.564 83 K N 0.305 120.770 120.400 0.108 0.000 2.340 83 K HA 0.446 4.766 4.320 -0.000 0.000 0.244 83 K C -1.093 175.451 176.600 -0.095 0.000 0.973 83 K CA -0.419 55.845 56.287 -0.039 0.000 0.828 83 K CB 1.469 33.920 32.500 -0.081 0.000 1.226 83 K HN 0.285 nan 8.250 nan 0.000 0.437 84 D N -0.315 119.901 120.400 -0.307 0.000 2.740 84 D HA 0.115 4.755 4.640 -0.000 0.000 0.305 84 D C -0.847 175.243 176.300 -0.350 0.000 1.583 84 D CA -0.192 53.690 54.000 -0.196 0.000 0.790 84 D CB -0.287 40.517 40.800 0.006 0.000 1.187 84 D HN 0.268 nan 8.370 nan 0.000 0.447 85 C N 0.611 119.430 119.300 -0.800 0.000 2.811 85 C HA 0.789 5.249 4.460 -0.000 0.000 0.352 85 C C -2.086 172.459 174.990 -0.742 0.000 1.098 85 C CA -0.562 58.147 59.018 -0.515 0.000 1.295 85 C CB -0.069 27.536 27.740 -0.226 0.000 1.758 85 C HN 0.206 nan 8.230 nan 0.000 0.488 86 F N 2.873 122.869 119.950 0.077 0.000 2.588 86 F HA 0.640 5.167 4.527 -0.000 0.000 0.310 86 F C 0.722 176.538 175.800 0.027 0.000 1.082 86 F CA -0.465 57.556 58.000 0.036 0.000 0.929 86 F CB 1.896 40.904 39.000 0.014 0.000 1.254 86 F HN 0.630 nan 8.300 nan 0.000 0.455 87 T N -1.536 113.127 114.554 0.181 0.000 2.849 87 T HA 0.346 4.696 4.350 -0.000 0.000 0.284 87 T C -2.223 172.515 174.700 0.064 0.000 1.004 87 T CA -1.795 60.367 62.100 0.103 0.000 1.021 87 T CB 1.636 70.534 68.868 0.050 0.000 1.013 87 T HN 0.277 nan 8.240 nan 0.000 0.527 88 P HA 0.026 nan 4.420 nan 0.000 0.215 88 P C 1.680 178.920 177.300 -0.100 0.000 1.153 88 P CA 0.838 63.912 63.100 -0.043 0.000 0.853 88 P CB -0.070 31.610 31.700 -0.034 0.000 0.788 89 L N -0.644 120.535 121.223 -0.073 0.000 2.141 89 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 89 L C 2.353 179.157 176.870 -0.109 0.000 1.094 89 L CA 1.462 56.244 54.840 -0.097 0.000 0.763 89 L CB -0.805 41.214 42.059 -0.067 0.000 0.908 89 L HN 0.022 nan 8.230 nan 0.000 0.437 90 E N -0.473 119.687 120.200 -0.068 0.000 2.051 90 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 90 E C 2.278 178.738 176.600 -0.233 0.000 0.991 90 E CA 1.405 57.766 56.400 -0.065 0.000 0.799 90 E CB -0.147 29.602 29.700 0.081 0.000 0.748 90 E HN 0.252 nan 8.360 nan 0.000 0.449 91 V N 1.625 121.342 119.914 -0.329 0.000 2.255 91 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 91 V C 2.288 178.041 176.094 -0.569 0.000 1.051 91 V CA 1.815 63.718 62.300 -0.661 0.000 1.018 91 V CB -0.475 31.030 31.823 -0.530 0.000 0.641 91 V HN 0.258 nan 8.190 nan 0.000 0.445 92 I N 0.013 120.350 120.570 -0.389 0.000 2.208 92 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 92 I C 2.600 178.542 176.117 -0.291 0.000 1.097 92 I CA 1.859 62.946 61.300 -0.356 0.000 1.363 92 I CB -0.418 37.400 38.000 -0.303 0.000 1.051 92 I HN 0.351 nan 8.210 nan 0.000 0.413 93 E N 1.514 121.575 120.200 -0.232 0.000 2.077 93 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 93 E C 2.106 178.603 176.600 -0.172 0.000 0.989 93 E CA 1.513 57.817 56.400 -0.161 0.000 0.800 93 E CB -0.317 29.318 29.700 -0.109 0.000 0.746 93 E HN 0.436 nan 8.360 nan 0.000 0.452 94 L N -0.087 120.975 121.223 -0.268 0.000 2.056 94 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 94 L C 2.567 179.316 176.870 -0.203 0.000 1.078 94 L CA 1.048 55.740 54.840 -0.247 0.000 0.749 94 L CB -0.405 41.384 42.059 -0.450 0.000 0.901 94 L HN 0.180 nan 8.230 nan 0.000 0.433 95 I N 0.012 120.361 120.570 -0.369 0.000 2.264 95 I HA -0.334 3.836 4.170 -0.000 0.000 0.248 95 I C 2.713 178.627 176.117 -0.338 0.000 1.111 95 I CA 1.320 62.383 61.300 -0.394 0.000 1.382 95 I CB -0.301 37.339 38.000 -0.600 0.000 1.060 95 I HN 0.264 nan 8.210 nan 0.000 0.418 96 K N 0.584 120.858 120.400 -0.210 0.000 2.044 96 K HA -0.270 4.050 4.320 -0.000 0.000 0.210 96 K C 2.240 178.874 176.600 0.056 0.000 1.049 96 K CA 1.583 57.840 56.287 -0.050 0.000 0.927 96 K CB 0.005 32.481 32.500 -0.041 0.000 0.713 96 K HN 0.204 nan 8.250 nan 0.000 0.443 97 Q N 1.011 120.833 119.800 0.037 0.000 2.084 97 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 97 Q C 1.822 177.926 176.000 0.174 0.000 0.978 97 Q CA 1.576 57.437 55.803 0.097 0.000 0.844 97 Q CB -0.448 28.330 28.738 0.066 0.000 0.898 97 Q HN 0.473 nan 8.270 nan 0.000 0.426 98 D N -0.489 120.019 120.400 0.181 0.000 2.117 98 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 98 D C 1.831 178.396 176.300 0.442 0.000 0.987 98 D CA 0.949 55.126 54.000 0.295 0.000 0.829 98 D CB -0.171 40.870 40.800 0.401 0.000 0.961 98 D HN 0.261 nan 8.370 nan 0.000 0.460 99 Y N 1.477 121.895 120.300 0.197 0.000 2.314 99 Y HA -0.009 4.541 4.550 -0.000 0.000 0.293 99 Y C 2.295 178.254 175.900 0.098 0.000 1.129 99 Y CA 0.276 58.454 58.100 0.130 0.000 1.201 99 Y CB -0.583 38.020 38.460 0.238 0.000 0.999 99 Y HN 0.111 nan 8.280 nan 0.000 0.541 100 E N -0.997 119.376 120.200 0.288 0.000 2.077 100 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 100 E C 1.945 178.641 176.600 0.160 0.000 0.989 100 E CA 1.506 58.021 56.400 0.193 0.000 0.800 100 E CB -0.497 29.299 29.700 0.161 0.000 0.746 100 E HN 0.530 nan 8.360 nan 0.000 0.452 101 Y N 1.386 121.735 120.300 0.082 0.000 2.145 101 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 101 Y C 2.002 177.890 175.900 -0.020 0.000 1.145 101 Y CA 1.417 59.540 58.100 0.038 0.000 1.148 101 Y CB -0.169 38.321 38.460 0.050 0.000 0.981 101 Y HN -0.053 nan 8.280 nan 0.000 0.507 102 L N -0.544 120.713 121.223 0.056 0.000 2.042 102 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 102 L C 2.463 179.251 176.870 -0.137 0.000 1.076 102 L CA 1.323 56.057 54.840 -0.177 0.000 0.749 102 L CB -0.701 41.199 42.059 -0.265 0.000 0.893 102 L HN 0.379 nan 8.230 nan 0.000 0.432 103 L N 0.088 121.298 121.223 -0.021 0.000 2.046 103 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 103 L C 2.582 179.473 176.870 0.034 0.000 1.077 103 L CA 2.050 56.952 54.840 0.103 0.000 0.747 103 L CB -0.675 41.459 42.059 0.124 0.000 0.896 103 L HN 0.142 nan 8.230 nan 0.000 0.432 104 A N -0.909 121.870 122.820 -0.068 0.000 1.933 104 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 104 A C 2.138 179.615 177.584 -0.177 0.000 1.175 104 A CA 1.579 53.553 52.037 -0.106 0.000 0.628 104 A CB -0.523 18.400 19.000 -0.129 0.000 0.814 104 A HN 0.545 nan 8.150 nan 0.000 0.444 105 E N -0.648 119.348 120.200 -0.340 0.000 2.106 105 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 105 E C 1.679 178.111 176.600 -0.279 0.000 0.984 105 E CA 0.844 57.010 56.400 -0.390 0.000 0.806 105 E CB -0.465 28.880 29.700 -0.592 0.000 0.750 105 E HN 0.661 nan 8.360 nan 0.000 0.458 106 F N 1.689 121.545 119.950 -0.156 0.000 2.171 106 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 106 F C 2.336 178.083 175.800 -0.088 0.000 1.090 106 F CA 1.119 59.043 58.000 -0.126 0.000 1.293 106 F CB -0.255 38.665 39.000 -0.134 0.000 1.013 106 F HN -0.053 nan 8.300 nan 0.000 0.486 107 K N 0.200 120.661 120.400 0.102 0.000 2.097 107 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 107 K C 1.981 178.591 176.600 0.017 0.000 1.049 107 K CA 1.352 57.667 56.287 0.047 0.000 0.933 107 K CB -0.172 32.343 32.500 0.026 0.000 0.717 107 K HN 0.226 nan 8.250 nan 0.000 0.442 108 K N 0.597 120.985 120.400 -0.020 0.000 2.097 108 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 108 K C 2.077 178.674 176.600 -0.005 0.000 1.050 108 K CA 0.821 57.093 56.287 -0.026 0.000 0.938 108 K CB -0.143 32.321 32.500 -0.060 0.000 0.718 108 K HN 0.017 nan 8.250 nan 0.000 0.442 109 L N 1.991 123.216 121.223 0.004 0.000 2.046 109 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 109 L C 1.916 178.826 176.870 0.067 0.000 1.077 109 L CA 1.789 56.656 54.840 0.044 0.000 0.747 109 L CB -0.676 41.433 42.059 0.083 0.000 0.896 109 L HN 0.130 nan 8.230 nan 0.000 0.432 110 N N -0.349 118.392 118.700 0.070 0.000 2.084 110 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 110 N C 1.763 177.296 175.510 0.037 0.000 1.030 110 N CA 1.850 54.934 53.050 0.056 0.000 0.849 110 N CB -0.098 38.415 38.487 0.044 0.000 1.012 110 N HN 0.507 nan 8.380 nan 0.000 0.423 111 E N -0.287 119.929 120.200 0.026 0.000 2.058 111 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 111 E C 1.957 178.568 176.600 0.018 0.000 0.997 111 E CA 1.255 57.665 56.400 0.017 0.000 0.801 111 E CB -0.280 29.426 29.700 0.009 0.000 0.746 111 E HN 0.532 nan 8.360 nan 0.000 0.450 112 A N 1.397 124.229 122.820 0.020 0.000 1.933 112 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 112 A C 2.369 179.969 177.584 0.026 0.000 1.175 112 A CA 1.701 53.749 52.037 0.019 0.000 0.628 112 A CB -0.549 18.461 19.000 0.017 0.000 0.814 112 A HN 0.297 nan 8.150 nan 0.000 0.444 113 A N -0.209 122.634 122.820 0.038 0.000 1.898 113 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 113 A C 1.902 179.505 177.584 0.031 0.000 1.181 113 A CA 1.545 53.608 52.037 0.043 0.000 0.620 113 A CB -0.479 18.562 19.000 0.068 0.000 0.819 113 A HN 0.619 nan 8.150 nan 0.000 0.442 114 E N -0.025 120.192 120.200 0.027 0.000 2.106 114 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 114 E C 1.980 178.589 176.600 0.015 0.000 0.984 114 E CA 1.189 57.600 56.400 0.020 0.000 0.806 114 E CB -0.119 29.591 29.700 0.017 0.000 0.750 114 E HN 0.563 nan 8.360 nan 0.000 0.458 115 K N 0.874 121.283 120.400 0.014 0.000 2.097 115 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 115 K C 1.656 178.262 176.600 0.009 0.000 1.049 115 K CA 1.041 57.334 56.287 0.010 0.000 0.933 115 K CB -0.020 32.485 32.500 0.008 0.000 0.717 115 K HN 0.143 nan 8.250 nan 0.000 0.442 116 E N 0.624 120.831 120.200 0.012 0.000 2.494 116 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 116 E C -0.323 176.283 176.600 0.010 0.000 1.074 116 E CA -0.063 56.343 56.400 0.010 0.000 0.867 116 E CB 0.169 29.876 29.700 0.011 0.000 0.924 116 E HN 0.088 nan 8.360 nan 0.000 0.502 117 S N 1.674 117.381 115.700 0.011 0.000 3.614 117 S HA -0.183 4.287 4.470 -0.000 0.000 0.360 117 S C -0.174 174.434 174.600 0.013 0.000 1.023 117 S CA 0.993 59.200 58.200 0.011 0.000 1.114 117 S CB -1.126 62.078 63.200 0.007 0.000 0.907 117 S HN 0.419 nan 8.310 nan 0.000 0.470 118 D N 1.585 121.997 120.400 0.019 0.000 2.499 118 D HA 0.359 4.999 4.640 -0.000 0.000 0.225 118 D C 1.413 177.732 176.300 0.031 0.000 1.124 118 D CA 0.256 54.270 54.000 0.022 0.000 0.938 118 D CB 0.575 41.391 40.800 0.026 0.000 1.014 118 D HN 0.380 nan 8.370 nan 0.000 0.517 119 T N -0.264 114.305 114.554 0.024 0.000 2.833 119 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 119 T C 1.689 176.413 174.700 0.040 0.000 1.054 119 T CA 1.331 63.448 62.100 0.028 0.000 1.135 119 T CB -0.279 68.600 68.868 0.018 0.000 0.869 119 T HN 0.220 nan 8.240 nan 0.000 0.466 120 T N 2.096 116.671 114.554 0.035 0.000 2.701 120 T HA -0.078 4.272 4.350 -0.000 0.000 0.263 120 T C 2.265 177.016 174.700 0.086 0.000 1.040 120 T CA 1.874 63.999 62.100 0.042 0.000 1.147 120 T CB -0.921 67.954 68.868 0.011 0.000 0.865 120 T HN 0.507 nan 8.240 nan 0.000 0.426 121 T N 2.061 116.668 114.554 0.089 0.000 2.788 121 T HA 0.007 4.357 4.350 -0.000 0.000 0.268 121 T C 2.389 177.211 174.700 0.204 0.000 1.044 121 T CA 1.066 63.268 62.100 0.171 0.000 1.139 121 T CB -0.518 68.427 68.868 0.129 0.000 0.867 121 T HN 0.411 nan 8.240 nan 0.000 0.454 122 A N 1.556 124.447 122.820 0.119 0.000 1.902 122 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 122 A C 2.663 180.297 177.584 0.083 0.000 1.181 122 A CA 1.819 53.910 52.037 0.089 0.000 0.623 122 A CB -1.120 17.912 19.000 0.053 0.000 0.818 122 A HN 0.508 nan 8.150 nan 0.000 0.443 123 A N -1.112 121.762 122.820 0.090 0.000 1.902 123 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 123 A C 2.029 179.675 177.584 0.103 0.000 1.181 123 A CA 1.662 53.742 52.037 0.072 0.000 0.623 123 A CB -0.723 18.316 19.000 0.065 0.000 0.818 123 A HN 0.727 nan 8.150 nan 0.000 0.443 124 F N 1.199 121.149 119.950 0.001 0.000 2.102 124 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 124 F C 2.466 178.257 175.800 -0.015 0.000 1.105 124 F CA 1.185 59.187 58.000 0.003 0.000 1.239 124 F CB -0.681 38.346 39.000 0.045 0.000 0.991 124 F HN 0.239 nan 8.300 nan 0.000 0.474 125 A N -0.016 122.746 122.820 -0.096 0.000 1.898 125 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 125 A C 2.153 179.598 177.584 -0.232 0.000 1.181 125 A CA 1.732 53.668 52.037 -0.168 0.000 0.620 125 A CB -0.864 18.184 19.000 0.079 0.000 0.819 125 A HN 0.613 nan 8.150 nan 0.000 0.442 126 Q N -0.557 119.172 119.800 -0.118 0.000 2.167 126 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 126 Q C 1.901 177.804 176.000 -0.162 0.000 0.970 126 Q CA 1.506 57.244 55.803 -0.107 0.000 0.855 126 Q CB -0.156 28.554 28.738 -0.047 0.000 0.911 126 Q HN 0.774 nan 8.270 nan 0.000 0.438 127 E N 0.452 120.542 120.200 -0.184 0.000 2.106 127 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 127 E C 1.742 178.153 176.600 -0.314 0.000 0.984 127 E CA 0.680 56.965 56.400 -0.192 0.000 0.806 127 E CB 0.036 29.659 29.700 -0.128 0.000 0.750 127 E HN 0.334 nan 8.360 nan 0.000 0.458 128 N N 0.716 119.097 118.700 -0.531 0.000 2.216 128 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 128 N C 1.971 177.211 175.510 -0.451 0.000 1.017 128 N CA 0.768 53.372 53.050 -0.743 0.000 0.861 128 N CB -0.001 37.425 38.487 -1.769 0.000 0.986 128 N HN 0.161 nan 8.380 nan 0.000 0.428 129 I N 1.536 121.900 120.570 -0.343 0.000 2.208 129 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 129 I C 2.434 178.505 176.117 -0.078 0.000 1.097 129 I CA 1.113 62.350 61.300 -0.105 0.000 1.363 129 I CB -0.259 37.707 38.000 -0.057 0.000 1.051 129 I HN 0.067 nan 8.210 nan 0.000 0.413 130 A N 0.576 123.319 122.820 -0.127 0.000 1.902 130 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 130 A C 2.399 179.899 177.584 -0.139 0.000 1.181 130 A CA 1.932 53.905 52.037 -0.106 0.000 0.623 130 A CB -0.545 18.390 19.000 -0.107 0.000 0.818 130 A HN 0.387 nan 8.150 nan 0.000 0.443 131 K N -1.547 118.702 120.400 -0.251 0.000 2.032 131 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 131 K C 1.771 178.100 176.600 -0.452 0.000 1.048 131 K CA 1.934 57.983 56.287 -0.395 0.000 0.927 131 K CB -0.371 31.760 32.500 -0.615 0.000 0.712 131 K HN 0.508 nan 8.250 nan 0.000 0.441 132 Y N 1.218 121.430 120.300 -0.147 0.000 2.395 132 Y HA -0.024 4.526 4.550 -0.000 0.000 0.293 132 Y C 2.084 177.996 175.900 0.020 0.000 1.123 132 Y CA 1.014 59.057 58.100 -0.095 0.000 1.227 132 Y CB 0.012 38.409 38.460 -0.104 0.000 1.012 132 Y HN 0.216 nan 8.280 nan 0.000 0.552 133 E N 0.343 120.607 120.200 0.105 0.000 2.072 133 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 133 E C 2.085 178.772 176.600 0.146 0.000 0.985 133 E CA 1.174 57.642 56.400 0.114 0.000 0.801 133 E CB -0.051 29.683 29.700 0.057 0.000 0.750 133 E HN 0.377 nan 8.360 nan 0.000 0.452 134 K N 0.678 121.138 120.400 0.100 0.000 2.025 134 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 134 K C 2.366 179.115 176.600 0.248 0.000 1.049 134 K CA 1.489 57.886 56.287 0.182 0.000 0.933 134 K CB -0.139 32.418 32.500 0.094 0.000 0.714 134 K HN -0.040 nan 8.250 nan 0.000 0.438 135 S N 0.639 116.422 115.700 0.140 0.000 2.368 135 S HA -0.088 4.382 4.470 -0.000 0.000 0.225 135 S C 1.981 176.724 174.600 0.238 0.000 1.030 135 S CA 0.984 59.290 58.200 0.176 0.000 0.999 135 S CB -0.275 63.010 63.200 0.141 0.000 0.844 135 S HN 0.381 nan 8.310 nan 0.000 0.459 136 L N 0.154 121.546 121.223 0.281 0.000 2.131 136 L HA 0.000 4.340 4.340 -0.000 0.000 0.210 136 L C 1.667 178.659 176.870 0.204 0.000 1.092 136 L CA 0.652 55.643 54.840 0.252 0.000 0.759 136 L CB -0.443 41.771 42.059 0.259 0.000 0.903 136 L HN 0.545 nan 8.230 nan 0.000 0.435 140 G N 1.276 110.020 108.800 -0.093 0.000 2.440 140 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 140 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 140 G C 1.604 176.436 174.900 -0.113 0.000 1.154 140 G CA 1.265 46.327 45.100 -0.063 0.000 0.767 140 G HN 0.467 nan 8.290 nan 0.000 0.552 141 A N 0.045 122.736 122.820 -0.216 0.000 1.969 141 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 141 A C 2.497 179.971 177.584 -0.183 0.000 1.169 141 A CA 2.247 54.154 52.037 -0.217 0.000 0.635 141 A CB -0.746 18.024 19.000 -0.383 0.000 0.810 141 A HN 0.284 nan 8.150 nan 0.000 0.445 142 T N 0.328 114.757 114.554 -0.209 0.000 2.833 142 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 142 T C 1.571 176.188 174.700 -0.138 0.000 1.054 142 T CA 1.410 63.400 62.100 -0.183 0.000 1.135 142 T CB -0.260 68.475 68.868 -0.221 0.000 0.869 142 T HN 0.383 nan 8.240 nan 0.000 0.466 143 L N -0.219 120.931 121.223 -0.121 0.000 2.477 143 L HA 0.217 4.557 4.340 -0.000 0.000 0.220 143 L C 1.289 178.120 176.870 -0.065 0.000 1.106 143 L CA 0.135 54.921 54.840 -0.091 0.000 0.851 143 L CB -0.087 41.923 42.059 -0.081 0.000 0.994 143 L HN 0.189 nan 8.230 nan 0.000 0.462 144 Q N -0.297 119.465 119.800 -0.062 0.000 2.382 144 Q HA 0.388 4.728 4.340 -0.000 0.000 0.229 144 Q C 0.213 176.191 176.000 -0.037 0.000 1.006 144 Q CA 0.081 55.860 55.803 -0.040 0.000 0.916 144 Q CB 1.215 29.936 28.738 -0.029 0.000 1.235 144 Q HN 0.162 nan 8.270 nan 0.000 0.512 145 G N -0.164 108.621 108.800 -0.024 0.000 2.416 145 G HA2 0.606 4.566 3.960 -0.000 0.000 0.329 145 G HA3 0.606 4.566 3.960 -0.000 0.000 0.329 145 G C -1.019 173.874 174.900 -0.012 0.000 1.173 145 G CA -0.413 44.675 45.100 -0.020 0.000 0.929 145 G HN 0.744 nan 8.290 nan 0.000 0.475 146 A N 0.376 123.189 122.820 -0.011 0.000 2.429 146 A HA 0.429 4.749 4.320 -0.000 0.000 0.242 146 A C 0.852 178.437 177.584 0.001 0.000 1.088 146 A CA -0.020 52.014 52.037 -0.004 0.000 0.784 146 A CB -0.091 18.907 19.000 -0.004 0.000 1.038 146 A HN 0.832 nan 8.150 nan 0.000 0.501 147 C N 0.000 119.304 119.300 0.006 0.000 2.653 147 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 147 C CA 0.000 59.022 59.018 0.007 0.000 1.963 147 C CB 0.000 27.747 27.740 0.011 0.000 2.134 147 C HN 0.000 nan 8.230 nan 0.000 0.568