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 3cjc_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVVEHPEFLK AGKEPGLQIW RVEKFDLVPV PTNLYGDFFT GDAYVILKTV DATA SEQUENCE QLRNGNLQYD LHYWLGNECS QDESGAAAIF TVQLDDYLNG RAVQHREVQG DATA SEQUENCE FESATFLGYF KSGLKYKKGG VASGF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 V N 1.768 121.685 119.914 0.006 0.000 2.727 2 V HA 0.231 4.350 4.120 -0.002 0.000 0.336 2 V C 0.346 176.435 176.094 -0.008 0.000 1.228 2 V CA -0.357 61.950 62.300 0.012 0.000 1.270 2 V CB 1.189 33.013 31.823 0.001 0.000 1.486 2 V HN 0.459 nan 8.190 nan 0.000 0.638 3 V N 1.564 121.463 119.914 -0.024 0.000 2.572 3 V HA 0.207 4.326 4.120 -0.002 0.000 0.291 3 V C 0.854 176.881 176.094 -0.113 0.000 1.039 3 V CA 0.334 62.536 62.300 -0.162 0.000 1.055 3 V CB 1.168 32.732 31.823 -0.430 0.000 0.969 3 V HN 0.764 nan 8.190 nan 0.000 0.482 4 E N 1.985 122.112 120.200 -0.121 0.000 3.306 4 E HA 0.168 4.517 4.350 -0.002 0.000 0.197 4 E C -0.432 176.139 176.600 -0.048 0.000 0.980 4 E CA -0.348 56.023 56.400 -0.047 0.000 1.259 4 E CB 0.445 30.137 29.700 -0.014 0.000 1.112 4 E HN 0.818 nan 8.360 nan 0.000 0.458 5 H N 0.993 119.929 119.070 -0.222 0.000 2.722 5 H HA 0.089 4.644 4.556 -0.002 0.000 0.328 5 H C -1.650 173.672 175.328 -0.010 0.000 1.067 5 H CA -1.641 54.329 56.048 -0.130 0.000 1.447 5 H CB 1.046 30.689 29.762 -0.199 0.000 1.469 5 H HN -0.096 nan 8.280 nan 0.000 0.544 6 P HA -0.247 nan 4.420 nan 0.000 0.218 6 P C 0.882 178.107 177.300 -0.125 0.000 1.154 6 P CA 1.526 64.468 63.100 -0.263 0.000 0.872 6 P CB 0.369 31.876 31.700 -0.322 0.000 0.790 7 E N -1.953 118.168 120.200 -0.131 0.000 2.216 7 E HA -0.066 4.283 4.350 -0.002 0.000 0.192 7 E C 1.936 178.495 176.600 -0.068 0.000 0.988 7 E CA 0.788 57.195 56.400 0.012 0.000 0.834 7 E CB -0.847 28.796 29.700 -0.095 0.000 0.772 7 E HN 0.337 nan 8.360 nan 0.000 0.479 8 F N 0.881 120.681 119.950 -0.251 0.000 2.186 8 F HA -0.126 4.400 4.527 -0.002 0.000 0.299 8 F C 2.184 177.761 175.800 -0.371 0.000 1.090 8 F CA 0.713 58.426 58.000 -0.479 0.000 1.307 8 F CB -0.264 38.331 39.000 -0.675 0.000 1.019 8 F HN 0.010 nan 8.300 nan 0.000 0.489 9 L N 0.052 121.290 121.223 0.026 0.000 2.093 9 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 9 L C 2.087 179.026 176.870 0.116 0.000 1.085 9 L CA 1.691 56.598 54.840 0.113 0.000 0.755 9 L CB -1.296 40.824 42.059 0.101 0.000 0.904 9 L HN 0.199 nan 8.230 nan 0.000 0.435 10 K N -0.058 120.400 120.400 0.096 0.000 2.217 10 K HA 0.062 4.381 4.320 -0.002 0.000 0.202 10 K C 0.983 177.678 176.600 0.158 0.000 1.051 10 K CA 0.375 56.737 56.287 0.125 0.000 0.952 10 K CB 0.034 32.619 32.500 0.141 0.000 0.736 10 K HN 0.202 nan 8.250 nan 0.000 0.453 11 A N 0.788 123.691 122.820 0.139 0.000 2.425 11 A HA 0.430 4.749 4.320 -0.002 0.000 0.249 11 A C 1.055 178.712 177.584 0.121 0.000 1.084 11 A CA 0.436 52.572 52.037 0.164 0.000 0.781 11 A CB -0.157 18.835 19.000 -0.013 0.000 1.019 11 A HN 0.464 nan 8.150 nan 0.000 0.490 12 G N 1.558 110.447 108.800 0.148 0.000 2.179 12 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.257 12 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.257 12 G C 0.809 175.884 174.900 0.291 0.000 1.010 12 G CA 0.973 46.183 45.100 0.183 0.000 0.736 12 G HN 0.825 nan 8.290 nan 0.000 0.513 13 K N -0.021 120.505 120.400 0.211 0.000 2.098 13 K HA 0.102 4.421 4.320 -0.002 0.000 0.203 13 K C 1.295 177.986 176.600 0.151 0.000 1.051 13 K CA 1.483 57.875 56.287 0.174 0.000 0.957 13 K CB 0.108 32.686 32.500 0.130 0.000 0.738 13 K HN 0.828 nan 8.250 nan 0.000 0.447 14 E N 0.416 120.696 120.200 0.133 0.000 2.416 14 E HA 0.367 4.716 4.350 -0.002 0.000 0.273 14 E C -2.931 173.716 176.600 0.079 0.000 0.935 14 E CA -2.651 53.802 56.400 0.087 0.000 0.784 14 E CB 1.472 31.205 29.700 0.056 0.000 1.301 14 E HN -0.256 nan 8.360 nan 0.000 0.454 15 P HA 0.315 nan 4.420 nan 0.000 0.271 15 P C -0.215 177.088 177.300 0.005 0.000 1.216 15 P CA 0.387 63.499 63.100 0.019 0.000 0.771 15 P CB 1.137 32.836 31.700 -0.001 0.000 0.864 16 G N 1.790 110.585 108.800 -0.008 0.000 2.600 16 G HA2 0.360 4.319 3.960 -0.002 0.000 0.103 16 G HA3 0.360 4.319 3.960 -0.002 0.000 0.103 16 G C -2.253 172.609 174.900 -0.064 0.000 1.090 16 G CA -0.299 44.779 45.100 -0.036 0.000 1.090 16 G HN 0.624 nan 8.290 nan 0.000 0.500 17 L N 0.821 122.009 121.223 -0.058 0.000 2.565 17 L HA 0.639 4.978 4.340 -0.002 0.000 0.261 17 L C -1.559 175.308 176.870 -0.005 0.000 0.932 17 L CA -0.308 54.484 54.840 -0.081 0.000 0.878 17 L CB 1.579 43.569 42.059 -0.115 0.000 1.333 17 L HN 0.834 nan 8.230 nan 0.000 0.409 18 Q N 4.992 124.710 119.800 -0.137 0.000 2.337 18 Q HA 0.719 5.058 4.340 -0.002 0.000 0.270 18 Q C -1.192 174.388 176.000 -0.700 0.000 1.043 18 Q CA -0.534 55.030 55.803 -0.399 0.000 0.794 18 Q CB 3.378 31.813 28.738 -0.505 0.000 1.281 18 Q HN 0.562 nan 8.270 nan 0.000 0.446 19 I N 1.363 121.395 120.570 -0.897 0.000 2.545 19 I HA 0.533 4.702 4.170 -0.002 0.000 0.292 19 I C -0.992 174.687 176.117 -0.730 0.000 1.040 19 I CA -0.763 60.121 61.300 -0.693 0.000 1.068 19 I CB 1.683 39.223 38.000 -0.766 0.000 1.251 19 I HN 0.410 nan 8.210 nan 0.000 0.424 20 W N 4.388 125.726 121.300 0.062 0.000 3.022 20 W HA 0.516 5.175 4.660 -0.001 0.000 0.335 20 W C -0.445 176.109 176.519 0.057 0.000 1.133 20 W CA -0.744 56.620 57.345 0.031 0.000 1.219 20 W CB 2.252 31.683 29.460 -0.049 0.000 1.409 20 W HN 0.358 nan 8.180 nan 0.000 0.507 21 R N 1.153 121.750 120.500 0.163 0.000 2.532 21 R HA 0.525 4.864 4.340 -0.002 0.000 0.295 21 R C -0.760 175.490 176.300 -0.083 0.000 0.968 21 R CA -0.534 55.484 56.100 -0.136 0.000 0.916 21 R CB 1.734 31.855 30.300 -0.298 0.000 1.124 21 R HN 0.280 nan 8.270 nan 0.000 0.463 22 V N 4.690 124.539 119.914 -0.108 0.000 2.381 22 V HA 0.066 4.185 4.120 -0.002 0.000 0.257 22 V C -0.133 175.912 176.094 -0.082 0.000 1.057 22 V CA 0.456 62.741 62.300 -0.025 0.000 1.013 22 V CB 0.599 32.467 31.823 0.075 0.000 1.069 22 V HN 0.772 nan 8.190 nan 0.000 0.484 23 E N 5.233 125.392 120.200 -0.068 0.000 2.173 23 E HA 0.346 4.695 4.350 -0.002 0.000 0.249 23 E C -0.464 176.072 176.600 -0.105 0.000 0.923 23 E CA -0.648 55.700 56.400 -0.087 0.000 0.754 23 E CB 0.606 30.278 29.700 -0.048 0.000 1.177 23 E HN 0.567 nan 8.360 nan 0.000 0.430 24 K N 2.045 122.306 120.400 -0.232 0.000 3.974 24 K HA -0.227 4.092 4.320 -0.002 0.000 0.280 24 K C -0.699 175.754 176.600 -0.244 0.000 0.949 24 K CA 0.443 56.489 56.287 -0.401 0.000 0.817 24 K CB -1.616 30.756 32.500 -0.213 0.000 1.535 24 K HN 0.743 nan 8.250 nan 0.000 0.444 25 F N -2.445 117.510 119.950 0.008 0.000 3.074 25 F HA -0.304 4.222 4.527 -0.001 0.000 0.289 25 F C 0.392 176.287 175.800 0.159 0.000 0.863 25 F CA 1.042 59.081 58.000 0.066 0.000 1.121 25 F CB -0.882 38.110 39.000 -0.013 0.000 1.169 25 F HN 0.565 nan 8.300 nan 0.000 0.570 26 D N 0.196 120.734 120.400 0.231 0.000 2.769 26 D HA 0.524 5.163 4.640 -0.002 0.000 0.219 26 D C -0.837 175.396 176.300 -0.112 0.000 1.245 26 D CA -0.487 53.556 54.000 0.071 0.000 0.801 26 D CB 1.263 42.114 40.800 0.085 0.000 1.598 26 D HN 0.042 nan 8.370 nan 0.000 0.485 27 L N 1.602 122.629 121.223 -0.327 0.000 2.395 27 L HA 0.697 5.036 4.340 -0.002 0.000 0.269 27 L C -0.338 176.552 176.870 0.033 0.000 1.133 27 L CA -0.755 53.927 54.840 -0.263 0.000 0.812 27 L CB 1.369 43.097 42.059 -0.552 0.000 1.125 27 L HN 0.193 nan 8.230 nan 0.000 0.452 28 V N 2.917 122.917 119.914 0.142 0.000 2.668 28 V HA 0.323 4.442 4.120 -0.002 0.000 0.304 28 V C -2.346 173.919 176.094 0.286 0.000 1.071 28 V CA -1.446 60.970 62.300 0.193 0.000 0.894 28 V CB 2.206 34.088 31.823 0.098 0.000 1.008 28 V HN 0.608 nan 8.190 nan 0.000 0.425 29 P HA 0.187 nan 4.420 nan 0.000 0.276 29 P C -0.274 177.051 177.300 0.041 0.000 1.253 29 P CA 0.138 63.305 63.100 0.113 0.000 0.766 29 P CB 1.166 32.942 31.700 0.126 0.000 0.845 30 V N 6.943 126.848 119.914 -0.015 0.000 2.715 30 V HA 0.094 4.213 4.120 -0.002 0.000 0.299 30 V C -1.720 174.451 176.094 0.128 0.000 1.054 30 V CA -1.238 61.091 62.300 0.048 0.000 1.077 30 V CB -0.207 31.601 31.823 -0.026 0.000 0.972 30 V HN 0.542 nan 8.190 nan 0.000 0.484 31 P HA 0.075 nan 4.420 nan 0.000 0.265 31 P C 1.121 178.452 177.300 0.052 0.000 1.193 31 P CA 0.104 63.236 63.100 0.052 0.000 0.765 31 P CB 0.408 32.122 31.700 0.024 0.000 0.823 32 T N -0.133 114.325 114.554 -0.160 0.000 2.778 32 T HA -0.245 4.104 4.350 -0.002 0.000 0.269 32 T C 1.277 175.725 174.700 -0.420 0.000 1.050 32 T CA 1.737 63.484 62.100 -0.588 0.000 1.137 32 T CB -0.949 67.628 68.868 -0.485 0.000 0.860 32 T HN 0.465 nan 8.240 nan 0.000 0.468 33 N N 1.721 120.317 118.700 -0.173 0.000 2.354 33 N HA 0.024 4.763 4.740 -0.002 0.000 0.179 33 N C 1.595 177.080 175.510 -0.042 0.000 1.021 33 N CA 0.694 53.681 53.050 -0.106 0.000 0.887 33 N CB -0.893 37.548 38.487 -0.077 0.000 0.974 33 N HN 0.450 nan 8.380 nan 0.000 0.437 34 L N -0.784 120.445 121.223 0.011 0.000 2.591 34 L HA 0.164 4.503 4.340 -0.002 0.000 0.228 34 L C -0.075 176.794 176.870 -0.002 0.000 1.133 34 L CA -0.281 54.554 54.840 -0.009 0.000 0.880 34 L CB -0.506 41.543 42.059 -0.016 0.000 1.033 34 L HN 0.031 nan 8.230 nan 0.000 0.450 35 Y N 1.030 121.227 120.300 -0.171 0.000 2.810 35 Y HA 0.189 4.738 4.550 -0.002 0.000 0.332 35 Y C 1.513 177.316 175.900 -0.161 0.000 1.243 35 Y CA 0.682 58.690 58.100 -0.155 0.000 1.537 35 Y CB 0.099 38.525 38.460 -0.057 0.000 1.265 35 Y HN 0.229 nan 8.280 nan 0.000 0.572 36 G N 2.046 110.718 108.800 -0.213 0.000 2.141 36 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.231 36 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.231 36 G C -0.635 173.959 174.900 -0.511 0.000 0.984 36 G CA -0.151 44.690 45.100 -0.433 0.000 0.660 36 G HN 0.547 nan 8.290 nan 0.000 0.525 37 D N -0.043 119.931 120.400 -0.710 0.000 2.481 37 D HA 0.642 5.281 4.640 -0.002 0.000 0.246 37 D C -0.657 175.040 176.300 -1.006 0.000 1.109 37 D CA -0.067 53.553 54.000 -0.634 0.000 0.845 37 D CB 1.059 41.588 40.800 -0.453 0.000 1.160 37 D HN 0.068 nan 8.370 nan 0.000 0.534 38 F N 1.265 120.800 119.950 -0.690 0.000 2.518 38 F HA 0.388 4.914 4.527 -0.002 0.000 0.323 38 F C 0.035 175.654 175.800 -0.301 0.000 1.129 38 F CA -1.001 56.519 58.000 -0.800 0.000 0.920 38 F CB 1.177 39.288 39.000 -1.482 0.000 1.160 38 F HN 0.136 nan 8.300 nan 0.000 0.440 39 F N 1.560 121.692 119.950 0.302 0.000 2.467 39 F HA 0.134 4.660 4.527 -0.002 0.000 0.362 39 F C 1.858 177.972 175.800 0.523 0.000 1.090 39 F CA -0.108 58.110 58.000 0.363 0.000 1.202 39 F CB 1.188 40.379 39.000 0.319 0.000 1.113 39 F HN 0.652 nan 8.300 nan 0.000 0.541 40 T N -0.829 114.072 114.554 0.580 0.000 2.977 40 T HA -0.088 4.261 4.350 -0.002 0.000 0.271 40 T C 1.680 176.601 174.700 0.369 0.000 1.105 40 T CA 0.944 63.337 62.100 0.489 0.000 1.116 40 T CB -0.362 68.671 68.868 0.274 0.000 0.878 40 T HN 0.723 nan 8.240 nan 0.000 0.509 41 G N 0.258 109.278 108.800 0.367 0.000 3.434 41 G HA2 0.360 4.319 3.960 -0.002 0.000 0.258 41 G HA3 0.360 4.319 3.960 -0.002 0.000 0.258 41 G C -0.543 174.496 174.900 0.231 0.000 1.128 41 G CA -0.412 44.828 45.100 0.234 0.000 0.792 41 G HN 0.382 nan 8.290 nan 0.000 0.539 42 D N -0.670 119.959 120.400 0.383 0.000 2.531 42 D HA 0.664 5.303 4.640 -0.002 0.000 0.244 42 D C -0.594 175.963 176.300 0.428 0.000 1.090 42 D CA -0.299 53.883 54.000 0.303 0.000 0.989 42 D CB 2.082 43.015 40.800 0.222 0.000 1.433 42 D HN 0.078 nan 8.370 nan 0.000 0.492 43 A N 0.804 123.763 122.820 0.232 0.000 2.330 43 A HA 0.696 5.015 4.320 -0.002 0.000 0.327 43 A C -1.501 176.253 177.584 0.284 0.000 1.155 43 A CA -0.423 51.824 52.037 0.350 0.000 0.803 43 A CB 0.599 19.729 19.000 0.216 0.000 1.208 43 A HN 0.436 nan 8.150 nan 0.000 0.477 44 Y N 0.140 120.778 120.300 0.564 0.000 2.598 44 Y HA 0.643 5.192 4.550 -0.002 0.000 0.340 44 Y C -0.090 176.135 175.900 0.542 0.000 1.038 44 Y CA -0.956 57.476 58.100 0.554 0.000 1.100 44 Y CB 2.392 41.284 38.460 0.720 0.000 1.281 44 Y HN 0.406 nan 8.280 nan 0.000 0.488 45 V N 3.361 123.669 119.914 0.656 0.000 2.569 45 V HA 0.460 4.579 4.120 -0.002 0.000 0.301 45 V C -0.988 175.466 176.094 0.599 0.000 1.044 45 V CA -0.625 62.035 62.300 0.600 0.000 0.874 45 V CB 1.532 33.633 31.823 0.463 0.000 1.002 45 V HN 0.472 nan 8.190 nan 0.000 0.424 46 I N 5.289 126.197 120.570 0.563 0.000 2.693 46 I HA 0.675 4.844 4.170 -0.002 0.000 0.303 46 I C -0.804 175.542 176.117 0.382 0.000 1.025 46 I CA -0.764 60.771 61.300 0.392 0.000 1.086 46 I CB 1.970 40.195 38.000 0.376 0.000 1.268 46 I HN 0.467 nan 8.210 nan 0.000 0.440 47 L N 4.483 125.842 121.223 0.226 0.000 2.491 47 L HA 0.550 4.889 4.340 -0.002 0.000 0.267 47 L C -0.984 175.924 176.870 0.063 0.000 0.971 47 L CA -0.741 54.239 54.840 0.234 0.000 0.857 47 L CB 1.156 43.420 42.059 0.341 0.000 1.226 47 L HN 0.481 nan 8.230 nan 0.000 0.408 48 K N 2.900 123.302 120.400 0.004 0.000 2.268 48 K HA 0.541 4.860 4.320 -0.002 0.000 0.276 48 K C -0.810 175.827 176.600 0.063 0.000 1.080 48 K CA 0.014 56.210 56.287 -0.152 0.000 0.910 48 K CB 0.642 32.844 32.500 -0.496 0.000 1.163 48 K HN 0.668 nan 8.250 nan 0.000 0.465 49 T N 4.206 118.812 114.554 0.087 0.000 2.727 49 T HA 0.290 4.639 4.350 -0.002 0.000 0.298 49 T C -0.567 174.135 174.700 0.004 0.000 0.942 49 T CA -0.617 61.556 62.100 0.122 0.000 0.997 49 T CB 0.519 69.519 68.868 0.221 0.000 0.917 49 T HN 0.236 nan 8.240 nan 0.000 0.487 50 V N 3.830 123.719 119.914 -0.040 0.000 2.483 50 V HA 0.408 4.527 4.120 -0.002 0.000 0.295 50 V C 0.200 176.254 176.094 -0.066 0.000 1.035 50 V CA -1.021 61.258 62.300 -0.034 0.000 0.896 50 V CB 1.751 33.574 31.823 -0.001 0.000 0.986 50 V HN 0.678 nan 8.190 nan 0.000 0.447 51 Q N 3.352 123.127 119.800 -0.041 0.000 2.327 51 Q HA 0.534 4.873 4.340 -0.002 0.000 0.254 51 Q C -1.047 174.932 176.000 -0.035 0.000 0.952 51 Q CA 0.244 56.022 55.803 -0.042 0.000 0.884 51 Q CB 1.031 29.755 28.738 -0.023 0.000 1.224 51 Q HN 0.666 nan 8.270 nan 0.000 0.422 52 L N 3.478 124.678 121.223 -0.039 0.000 2.331 52 L HA 0.528 4.867 4.340 -0.002 0.000 0.268 52 L C 1.467 178.327 176.870 -0.016 0.000 1.015 52 L CA -0.952 53.872 54.840 -0.027 0.000 0.807 52 L CB 1.216 43.255 42.059 -0.033 0.000 1.293 52 L HN 0.808 nan 8.230 nan 0.000 0.451 53 R N 0.277 120.771 120.500 -0.010 0.000 2.092 53 R HA -0.109 4.230 4.340 -0.002 0.000 0.231 53 R C 1.171 177.468 176.300 -0.005 0.000 1.119 53 R CA 1.549 57.646 56.100 -0.005 0.000 0.970 53 R CB -0.580 29.719 30.300 -0.002 0.000 0.864 53 R HN 0.737 nan 8.270 nan 0.000 0.440 54 N N 0.523 119.220 118.700 -0.006 0.000 2.521 54 N HA 0.009 4.748 4.740 -0.002 0.000 0.188 54 N C 1.146 176.653 175.510 -0.004 0.000 1.146 54 N CA 1.068 54.116 53.050 -0.003 0.000 0.893 54 N CB 0.442 38.928 38.487 -0.002 0.000 0.975 54 N HN 0.554 nan 8.380 nan 0.000 0.451 55 G N -0.542 108.254 108.800 -0.007 0.000 2.213 55 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.236 55 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.236 55 G C 0.094 174.988 174.900 -0.010 0.000 0.991 55 G CA 0.155 45.251 45.100 -0.006 0.000 0.629 55 G HN 0.606 nan 8.290 nan 0.000 0.517 56 N N 0.014 118.704 118.700 -0.017 0.000 2.405 56 N HA 0.708 5.447 4.740 -0.002 0.000 0.269 56 N C 0.516 175.986 175.510 -0.066 0.000 1.249 56 N CA -0.234 52.800 53.050 -0.027 0.000 0.974 56 N CB 0.493 38.968 38.487 -0.019 0.000 1.204 56 N HN 0.327 nan 8.380 nan 0.000 0.565 57 L N 0.153 121.303 121.223 -0.122 0.000 2.331 57 L HA 0.481 4.820 4.340 -0.002 0.000 0.268 57 L C 0.105 176.751 176.870 -0.374 0.000 1.015 57 L CA -0.673 54.004 54.840 -0.273 0.000 0.807 57 L CB 1.469 43.289 42.059 -0.399 0.000 1.293 57 L HN 0.452 nan 8.230 nan 0.000 0.451 58 Q N 0.734 120.256 119.800 -0.463 0.000 2.285 58 Q HA 0.409 4.748 4.340 -0.002 0.000 0.269 58 Q C -2.100 173.685 176.000 -0.358 0.000 1.030 58 Q CA -0.568 55.046 55.803 -0.314 0.000 0.788 58 Q CB 1.890 30.567 28.738 -0.101 0.000 1.266 58 Q HN 0.500 nan 8.270 nan 0.000 0.438 59 Y N 1.768 122.130 120.300 0.103 0.000 2.364 59 Y HA 0.398 4.947 4.550 -0.002 0.000 0.340 59 Y C -0.722 175.277 175.900 0.164 0.000 0.975 59 Y CA -0.946 57.228 58.100 0.123 0.000 1.089 59 Y CB 1.865 40.398 38.460 0.122 0.000 1.192 59 Y HN 0.555 nan 8.280 nan 0.000 0.454 60 D N 3.644 124.261 120.400 0.361 0.000 2.471 60 D HA 0.376 5.015 4.640 -0.002 0.000 0.245 60 D C -1.003 175.563 176.300 0.443 0.000 1.116 60 D CA -0.296 53.950 54.000 0.410 0.000 0.853 60 D CB 1.446 42.546 40.800 0.500 0.000 1.123 60 D HN 0.402 nan 8.370 nan 0.000 0.540 61 L N 3.554 124.985 121.223 0.347 0.000 2.260 61 L HA 0.342 4.681 4.340 -0.002 0.000 0.289 61 L C 0.055 177.107 176.870 0.302 0.000 1.057 61 L CA -0.338 54.704 54.840 0.337 0.000 0.811 61 L CB 0.564 42.775 42.059 0.253 0.000 1.184 61 L HN 0.312 nan 8.230 nan 0.000 0.429 62 H N 3.756 123.098 119.070 0.452 0.000 2.529 62 H HA 0.323 4.878 4.556 -0.002 0.000 0.348 62 H C -1.315 174.292 175.328 0.464 0.000 1.079 62 H CA -0.593 55.715 56.048 0.432 0.000 1.198 62 H CB 2.064 32.190 29.762 0.606 0.000 1.521 62 H HN 0.493 nan 8.280 nan 0.000 0.514 63 Y N 0.102 120.621 120.300 0.365 0.000 2.338 63 Y HA 0.262 4.811 4.550 -0.002 0.000 0.328 63 Y C -0.948 175.110 175.900 0.264 0.000 0.965 63 Y CA -1.474 56.832 58.100 0.344 0.000 1.208 63 Y CB 0.598 39.212 38.460 0.256 0.000 1.132 63 Y HN 0.519 nan 8.280 nan 0.000 0.469 64 W N 7.025 128.465 121.300 0.234 0.000 2.322 64 W HA 0.641 5.300 4.660 -0.002 0.000 0.307 64 W C -1.616 175.040 176.519 0.229 0.000 1.220 64 W CA -0.878 56.492 57.345 0.042 0.000 1.210 64 W CB 0.844 30.292 29.460 -0.020 0.000 1.223 64 W HN 0.625 nan 8.180 nan 0.000 0.511 65 L N 7.186 128.140 121.223 -0.449 0.000 2.307 65 L HA 0.577 4.916 4.340 -0.002 0.000 0.284 65 L C 1.058 177.410 176.870 -0.863 0.000 1.023 65 L CA -1.020 53.615 54.840 -0.342 0.000 0.810 65 L CB 1.113 43.079 42.059 -0.156 0.000 1.231 65 L HN 0.606 nan 8.230 nan 0.000 0.423 66 G N 0.706 109.256 108.800 -0.417 0.000 2.606 66 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.252 66 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.252 66 G C 0.470 175.250 174.900 -0.201 0.000 1.206 66 G CA -0.267 44.652 45.100 -0.301 0.000 0.861 66 G HN 0.680 nan 8.290 nan 0.000 0.561 67 N N -0.290 118.345 118.700 -0.108 0.000 2.258 67 N HA -0.047 4.692 4.740 -0.002 0.000 0.183 67 N C 1.609 177.117 175.510 -0.003 0.000 1.029 67 N CA 0.840 53.850 53.050 -0.068 0.000 0.857 67 N CB 0.157 38.610 38.487 -0.057 0.000 1.008 67 N HN 0.521 nan 8.380 nan 0.000 0.433 68 E N 0.225 120.451 120.200 0.043 0.000 2.368 68 E HA 0.088 4.437 4.350 -0.002 0.000 0.188 68 E C 0.390 177.032 176.600 0.071 0.000 1.061 68 E CA -0.339 56.095 56.400 0.057 0.000 0.933 68 E CB -0.250 29.493 29.700 0.072 0.000 1.091 68 E HN 0.435 nan 8.360 nan 0.000 0.458 69 C N -0.473 118.869 119.300 0.070 0.000 2.470 69 C HA 0.668 5.127 4.460 -0.002 0.000 0.350 69 C C 1.029 176.058 174.990 0.066 0.000 1.341 69 C CA -0.835 58.230 59.018 0.078 0.000 2.440 69 C CB 0.753 28.549 27.740 0.093 0.000 2.295 69 C HN 0.330 nan 8.230 nan 0.000 0.645 70 S N -0.191 115.552 115.700 0.070 0.000 2.730 70 S HA 0.289 4.758 4.470 -0.002 0.000 0.284 70 S C 0.592 175.265 174.600 0.122 0.000 1.153 70 S CA -0.334 57.931 58.200 0.109 0.000 0.995 70 S CB 1.130 64.409 63.200 0.133 0.000 1.058 70 S HN 0.960 nan 8.310 nan 0.000 0.552 71 Q N 0.517 120.445 119.800 0.214 0.000 2.119 71 Q HA -0.168 4.171 4.340 -0.002 0.000 0.201 71 Q C 1.465 177.579 176.000 0.190 0.000 0.972 71 Q CA 1.848 57.776 55.803 0.207 0.000 0.847 71 Q CB -0.298 28.582 28.738 0.236 0.000 0.903 71 Q HN 0.906 nan 8.270 nan 0.000 0.433 72 D N 0.126 120.619 120.400 0.156 0.000 2.117 72 D HA -0.235 4.404 4.640 -0.002 0.000 0.197 72 D C 1.240 177.488 176.300 -0.086 0.000 0.987 72 D CA 1.535 55.463 54.000 -0.119 0.000 0.829 72 D CB -0.397 39.935 40.800 -0.780 0.000 0.961 72 D HN 0.431 nan 8.370 nan 0.000 0.460 73 E N 0.411 120.559 120.200 -0.087 0.000 2.107 73 E HA -0.103 4.246 4.350 -0.002 0.000 0.191 73 E C 2.383 179.009 176.600 0.043 0.000 0.982 73 E CA 1.277 57.657 56.400 -0.033 0.000 0.809 73 E CB -0.032 29.648 29.700 -0.033 0.000 0.756 73 E HN 0.448 nan 8.360 nan 0.000 0.459 74 S N 0.572 116.302 115.700 0.051 0.000 2.368 74 S HA -0.109 4.360 4.470 -0.002 0.000 0.225 74 S C 2.201 176.821 174.600 0.033 0.000 1.030 74 S CA 1.114 59.352 58.200 0.063 0.000 0.999 74 S CB -0.750 62.483 63.200 0.055 0.000 0.844 74 S HN 0.296 nan 8.310 nan 0.000 0.459 75 G N 1.607 110.419 108.800 0.021 0.000 2.414 75 G HA2 0.108 4.067 3.960 -0.002 0.000 0.215 75 G HA3 0.108 4.067 3.960 -0.002 0.000 0.215 75 G C 1.758 176.608 174.900 -0.084 0.000 1.188 75 G CA 0.869 45.957 45.100 -0.020 0.000 0.783 75 G HN 0.804 nan 8.290 nan 0.000 0.537 76 A N 1.334 124.113 122.820 -0.068 0.000 1.917 76 A HA 0.119 4.438 4.320 -0.002 0.000 0.219 76 A C 2.821 180.341 177.584 -0.106 0.000 1.182 76 A CA 2.526 54.455 52.037 -0.181 0.000 0.633 76 A CB -0.891 18.111 19.000 0.004 0.000 0.819 76 A HN 0.908 nan 8.150 nan 0.000 0.448 77 A N -0.349 122.508 122.820 0.063 0.000 1.940 77 A HA 0.095 4.414 4.320 -0.002 0.000 0.219 77 A C 2.475 179.955 177.584 -0.174 0.000 1.176 77 A CA 2.287 54.392 52.037 0.114 0.000 0.631 77 A CB -0.918 18.189 19.000 0.178 0.000 0.814 77 A HN 1.120 nan 8.150 nan 0.000 0.446 78 A N -0.372 122.251 122.820 -0.328 0.000 1.929 78 A HA 0.049 4.368 4.320 -0.002 0.000 0.216 78 A C 2.119 179.532 177.584 -0.286 0.000 1.176 78 A CA 1.259 53.002 52.037 -0.491 0.000 0.628 78 A CB -0.471 18.324 19.000 -0.342 0.000 0.816 78 A HN 0.482 nan 8.150 nan 0.000 0.444 79 I N -1.516 118.898 120.570 -0.261 0.000 2.163 79 I HA -0.249 3.920 4.170 -0.002 0.000 0.240 79 I C 2.324 178.319 176.117 -0.203 0.000 1.081 79 I CA 1.525 62.660 61.300 -0.275 0.000 1.353 79 I CB -0.513 37.237 38.000 -0.416 0.000 1.054 79 I HN 0.354 nan 8.210 nan 0.000 0.407 80 F N 0.946 120.865 119.950 -0.051 0.000 2.095 80 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 80 F C 2.766 178.541 175.800 -0.043 0.000 1.104 80 F CA 1.654 59.637 58.000 -0.028 0.000 1.232 80 F CB -1.045 37.921 39.000 -0.056 0.000 0.987 80 F HN 0.021 nan 8.300 nan 0.000 0.475 81 T N -0.213 114.413 114.554 0.119 0.000 2.737 81 T HA -0.177 4.172 4.350 -0.002 0.000 0.269 81 T C 2.055 176.789 174.700 0.058 0.000 1.040 81 T CA 1.470 63.616 62.100 0.076 0.000 1.142 81 T CB -0.577 68.305 68.868 0.024 0.000 0.861 81 T HN 0.062 nan 8.240 nan 0.000 0.456 82 V N 1.275 121.200 119.914 0.020 0.000 2.453 82 V HA -0.141 3.978 4.120 -0.002 0.000 0.247 82 V C 2.544 178.683 176.094 0.074 0.000 1.048 82 V CA 1.448 63.766 62.300 0.029 0.000 1.049 82 V CB -0.629 31.188 31.823 -0.011 0.000 0.672 82 V HN 0.500 nan 8.190 nan 0.000 0.457 83 Q N -0.643 119.224 119.800 0.111 0.000 2.167 83 Q HA -0.095 4.244 4.340 -0.002 0.000 0.202 83 Q C 2.265 178.447 176.000 0.303 0.000 0.970 83 Q CA 1.039 56.960 55.803 0.197 0.000 0.855 83 Q CB -0.093 28.792 28.738 0.245 0.000 0.911 83 Q HN 0.422 nan 8.270 nan 0.000 0.438 84 L N 0.868 122.205 121.223 0.189 0.000 2.023 84 L HA -0.168 4.171 4.340 -0.002 0.000 0.205 84 L C 2.097 179.040 176.870 0.122 0.000 1.073 84 L CA 1.632 56.511 54.840 0.065 0.000 0.745 84 L CB -1.155 40.801 42.059 -0.171 0.000 0.900 84 L HN 0.271 nan 8.230 nan 0.000 0.435 85 D N 0.302 120.759 120.400 0.095 0.000 2.149 85 D HA -0.227 4.412 4.640 -0.002 0.000 0.194 85 D C 1.603 177.964 176.300 0.102 0.000 1.001 85 D CA 1.395 55.451 54.000 0.092 0.000 0.849 85 D CB 0.153 41.002 40.800 0.082 0.000 0.939 85 D HN 0.261 nan 8.370 nan 0.000 0.449 86 D N -1.278 119.194 120.400 0.120 0.000 2.149 86 D HA -0.149 4.490 4.640 -0.002 0.000 0.201 86 D C 1.785 178.165 176.300 0.133 0.000 0.972 86 D CA 0.532 54.596 54.000 0.108 0.000 0.835 86 D CB -0.643 40.217 40.800 0.099 0.000 0.966 86 D HN 0.382 nan 8.370 nan 0.000 0.476 87 Y N 1.108 121.458 120.300 0.084 0.000 2.274 87 Y HA -0.049 4.500 4.550 -0.002 0.000 0.290 87 Y C 1.495 177.419 175.900 0.039 0.000 1.145 87 Y CA 1.107 59.265 58.100 0.096 0.000 1.203 87 Y CB -0.057 38.535 38.460 0.221 0.000 0.984 87 Y HN -0.093 nan 8.280 nan 0.000 0.533 88 L N 0.921 122.187 121.223 0.072 0.000 2.688 88 L HA 0.123 4.462 4.340 -0.002 0.000 0.234 88 L C -0.018 176.869 176.870 0.029 0.000 1.192 88 L CA 0.376 55.206 54.840 -0.017 0.000 0.984 88 L CB -1.039 40.966 42.059 -0.090 0.000 1.232 88 L HN 0.343 nan 8.230 nan 0.000 0.465 89 N N -0.158 118.542 118.700 0.000 0.000 2.741 89 N HA -0.208 4.531 4.740 -0.002 0.000 0.250 89 N C 0.885 176.423 175.510 0.047 0.000 1.115 89 N CA 0.255 53.314 53.050 0.016 0.000 0.724 89 N CB -1.153 37.341 38.487 0.011 0.000 1.090 89 N HN 0.614 nan 8.380 nan 0.000 0.558 90 G N 0.078 108.915 108.800 0.062 0.000 2.246 90 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.273 90 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.273 90 G C 0.434 175.384 174.900 0.084 0.000 1.055 90 G CA 0.563 45.703 45.100 0.067 0.000 0.851 90 G HN 0.597 nan 8.290 nan 0.000 0.500 91 R N -0.495 120.080 120.500 0.124 0.000 2.507 91 R HA 0.553 4.892 4.340 -0.002 0.000 0.298 91 R C 0.843 177.267 176.300 0.208 0.000 0.999 91 R CA 0.607 56.801 56.100 0.158 0.000 1.082 91 R CB 0.764 31.183 30.300 0.199 0.000 1.246 91 R HN 0.619 nan 8.270 nan 0.000 0.553 92 A N 0.425 123.353 122.820 0.179 0.000 2.386 92 A HA 0.587 4.906 4.320 -0.002 0.000 0.311 92 A C -0.703 176.947 177.584 0.111 0.000 1.068 92 A CA -0.569 51.585 52.037 0.194 0.000 0.743 92 A CB 1.728 20.866 19.000 0.229 0.000 1.258 92 A HN 0.020 nan 8.150 nan 0.000 0.429 93 V N 3.106 123.072 119.914 0.087 0.000 2.350 93 V HA 0.247 4.366 4.120 -0.002 0.000 0.276 93 V C 0.194 176.182 176.094 -0.177 0.000 1.028 93 V CA -0.364 61.911 62.300 -0.041 0.000 0.860 93 V CB 0.927 32.716 31.823 -0.058 0.000 0.990 93 V HN 0.995 nan 8.190 nan 0.000 0.453 94 Q N 3.875 123.578 119.800 -0.162 0.000 2.368 94 Q HA 0.405 4.744 4.340 -0.002 0.000 0.237 94 Q C -0.753 174.986 176.000 -0.435 0.000 0.987 94 Q CA -0.188 55.547 55.803 -0.115 0.000 0.896 94 Q CB 0.868 29.661 28.738 0.092 0.000 1.241 94 Q HN 0.681 nan 8.270 nan 0.000 0.485 95 H N 1.027 120.022 119.070 -0.125 0.000 2.782 95 H HA 0.264 4.819 4.556 -0.002 0.000 0.347 95 H C -1.005 174.054 175.328 -0.449 0.000 1.038 95 H CA -0.606 55.288 56.048 -0.257 0.000 1.255 95 H CB 1.582 31.048 29.762 -0.493 0.000 1.623 95 H HN 0.466 nan 8.280 nan 0.000 0.525 96 R N 2.535 122.838 120.500 -0.328 0.000 2.216 96 R HA 0.133 4.472 4.340 -0.002 0.000 0.332 96 R C -0.752 175.296 176.300 -0.420 0.000 1.056 96 R CA -0.346 55.365 56.100 -0.649 0.000 0.901 96 R CB 0.525 30.683 30.300 -0.238 0.000 1.039 96 R HN 0.539 nan 8.270 nan 0.000 0.456 97 E N 4.235 124.110 120.200 -0.540 0.000 2.191 97 E HA 0.227 4.576 4.350 -0.002 0.000 0.263 97 E C -0.722 175.627 176.600 -0.418 0.000 0.881 97 E CA -0.696 55.449 56.400 -0.426 0.000 0.757 97 E CB 2.165 31.455 29.700 -0.684 0.000 1.147 97 E HN 0.298 nan 8.360 nan 0.000 0.414 98 V N 1.890 121.626 119.914 -0.296 0.000 2.834 98 V HA 0.232 4.351 4.120 -0.002 0.000 0.313 98 V C 0.534 176.435 176.094 -0.322 0.000 1.060 98 V CA -0.937 61.178 62.300 -0.307 0.000 0.989 98 V CB 1.653 33.402 31.823 -0.122 0.000 1.041 98 V HN 0.597 nan 8.190 nan 0.000 0.459 99 Q N 1.072 120.600 119.800 -0.453 0.000 2.297 99 Q HA 0.399 4.738 4.340 -0.002 0.000 0.267 99 Q C 1.119 177.085 176.000 -0.057 0.000 1.006 99 Q CA 0.947 56.583 55.803 -0.278 0.000 0.896 99 Q CB 0.426 28.911 28.738 -0.423 0.000 1.186 99 Q HN 1.157 nan 8.270 nan 0.000 0.392 100 G N 3.712 112.503 108.800 -0.014 0.000 2.336 100 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.233 100 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.233 100 G C 0.003 174.693 174.900 -0.351 0.000 1.053 100 G CA 0.176 45.159 45.100 -0.196 0.000 0.625 100 G HN 0.628 nan 8.290 nan 0.000 0.511 101 F N 2.670 122.622 119.950 0.003 0.000 2.848 101 F HA 0.615 5.141 4.527 -0.002 0.000 0.321 101 F C 0.605 176.403 175.800 -0.002 0.000 1.281 101 F CA -0.758 57.240 58.000 -0.004 0.000 1.209 101 F CB 0.655 39.631 39.000 -0.041 0.000 1.152 101 F HN 0.000 nan 8.300 nan 0.000 0.521 102 E N 0.476 120.768 120.200 0.154 0.000 2.390 102 E HA 0.231 4.580 4.350 -0.002 0.000 0.261 102 E C 0.567 177.249 176.600 0.137 0.000 1.076 102 E CA -0.156 56.333 56.400 0.148 0.000 0.905 102 E CB 0.615 30.496 29.700 0.301 0.000 0.984 102 E HN 0.361 nan 8.360 nan 0.000 0.427 103 S N 0.864 116.643 115.700 0.133 0.000 2.641 103 S HA 0.424 4.893 4.470 -0.002 0.000 0.261 103 S C 1.171 175.824 174.600 0.088 0.000 1.257 103 S CA -0.244 58.024 58.200 0.113 0.000 0.983 103 S CB 1.103 64.377 63.200 0.124 0.000 0.990 103 S HN 0.542 nan 8.310 nan 0.000 0.572 104 A N 1.001 123.849 122.820 0.046 0.000 1.851 104 A HA -0.023 4.296 4.320 -0.002 0.000 0.216 104 A C 2.303 179.841 177.584 -0.076 0.000 1.195 104 A CA 2.189 54.225 52.037 -0.001 0.000 0.622 104 A CB -2.010 16.992 19.000 0.002 0.000 0.831 104 A HN 0.885 nan 8.150 nan 0.000 0.444 105 T N -1.053 113.428 114.554 -0.120 0.000 2.812 105 T HA -0.068 4.281 4.350 -0.002 0.000 0.264 105 T C 1.627 175.883 174.700 -0.741 0.000 1.042 105 T CA 1.305 63.194 62.100 -0.351 0.000 1.140 105 T CB -0.395 68.319 68.868 -0.257 0.000 0.870 105 T HN 0.397 nan 8.240 nan 0.000 0.445 106 F N 1.967 121.572 119.950 -0.575 0.000 2.120 106 F HA -0.082 4.444 4.527 -0.002 0.000 0.300 106 F C 1.868 177.500 175.800 -0.279 0.000 1.095 106 F CA 1.182 58.874 58.000 -0.513 0.000 1.249 106 F CB -0.464 38.496 39.000 -0.067 0.000 0.995 106 F HN 0.047 nan 8.300 nan 0.000 0.480 107 L N -0.500 120.698 121.223 -0.041 0.000 2.131 107 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 107 L C 2.694 179.492 176.870 -0.121 0.000 1.092 107 L CA 1.147 55.984 54.840 -0.003 0.000 0.759 107 L CB -1.428 40.652 42.059 0.034 0.000 0.903 107 L HN 0.313 nan 8.230 nan 0.000 0.435 108 G N -1.224 107.391 108.800 -0.308 0.000 2.484 108 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.218 108 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.218 108 G C 1.179 175.904 174.900 -0.291 0.000 1.130 108 G CA 0.193 45.121 45.100 -0.287 0.000 0.784 108 G HN 0.258 nan 8.290 nan 0.000 0.543 109 Y N 0.288 120.366 120.300 -0.370 0.000 2.242 109 Y HA 0.156 4.705 4.550 -0.002 0.000 0.291 109 Y C 0.837 176.393 175.900 -0.573 0.000 1.137 109 Y CA -0.673 57.082 58.100 -0.575 0.000 1.181 109 Y CB -0.653 37.235 38.460 -0.953 0.000 0.989 109 Y HN 0.098 nan 8.280 nan 0.000 0.527 110 F N 1.235 121.137 119.950 -0.080 0.000 2.405 110 F HA 0.248 4.774 4.527 -0.002 0.000 0.358 110 F C 1.166 176.919 175.800 -0.079 0.000 1.151 110 F CA -0.464 57.484 58.000 -0.085 0.000 1.161 110 F CB 0.446 39.366 39.000 -0.134 0.000 1.245 110 F HN -0.138 nan 8.300 nan 0.000 0.545 111 K N 0.549 120.982 120.400 0.056 0.000 2.486 111 K HA -0.039 4.280 4.320 -0.002 0.000 0.194 111 K C 1.398 178.008 176.600 0.017 0.000 1.033 111 K CA 0.862 57.159 56.287 0.016 0.000 1.004 111 K CB 0.086 32.579 32.500 -0.011 0.000 0.798 111 K HN 0.586 nan 8.250 nan 0.000 0.495 112 S N -0.420 115.305 115.700 0.042 0.000 2.539 112 S HA 0.267 4.736 4.470 -0.002 0.000 0.221 112 S C 0.644 175.232 174.600 -0.021 0.000 0.987 112 S CA -0.112 58.091 58.200 0.005 0.000 0.929 112 S CB 0.602 63.803 63.200 0.002 0.000 0.832 112 S HN 0.320 nan 8.310 nan 0.000 0.492 113 G N 0.965 109.759 108.800 -0.009 0.000 2.692 113 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.686 113 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.686 113 G C -1.000 173.786 174.900 -0.191 0.000 1.243 113 G CA -0.590 44.462 45.100 -0.080 0.000 0.782 113 G HN 0.609 nan 8.290 nan 0.000 0.625 114 L N 1.031 122.076 121.223 -0.297 0.000 2.275 114 L HA 0.791 5.130 4.340 -0.002 0.000 0.288 114 L C 0.325 176.872 176.870 -0.539 0.000 1.046 114 L CA -0.804 53.715 54.840 -0.535 0.000 0.805 114 L CB 0.947 42.648 42.059 -0.597 0.000 1.193 114 L HN 0.685 nan 8.230 nan 0.000 0.426 115 K N 4.693 124.768 120.400 -0.542 0.000 2.545 115 K HA 0.349 4.668 4.320 -0.002 0.000 0.252 115 K C -1.405 174.945 176.600 -0.418 0.000 0.948 115 K CA -0.565 55.460 56.287 -0.436 0.000 0.827 115 K CB 1.075 33.411 32.500 -0.272 0.000 1.128 115 K HN 0.435 nan 8.250 nan 0.000 0.429 116 Y N 2.470 122.696 120.300 -0.124 0.000 2.289 116 Y HA 0.329 4.878 4.550 -0.002 0.000 0.332 116 Y C 0.300 176.139 175.900 -0.101 0.000 1.324 116 Y CA -0.170 57.877 58.100 -0.089 0.000 1.478 116 Y CB 0.949 39.423 38.460 0.022 0.000 1.378 116 Y HN 0.472 nan 8.280 nan 0.000 0.558 117 K N -0.683 119.789 120.400 0.121 0.000 2.610 117 K HA 0.387 4.706 4.320 -0.002 0.000 0.278 117 K C -2.009 174.689 176.600 0.162 0.000 0.964 117 K CA -1.304 55.002 56.287 0.032 0.000 0.859 117 K CB 1.245 33.628 32.500 -0.195 0.000 1.434 117 K HN 0.175 nan 8.250 nan 0.000 0.410 118 K N 1.047 121.566 120.400 0.199 0.000 2.205 118 K HA 0.635 4.954 4.320 -0.002 0.000 0.279 118 K C 0.405 177.254 176.600 0.415 0.000 1.027 118 K CA 0.489 56.934 56.287 0.264 0.000 0.932 118 K CB 1.113 33.714 32.500 0.168 0.000 1.032 118 K HN 0.973 nan 8.250 nan 0.000 0.466 119 G N 0.034 109.068 108.800 0.389 0.000 2.247 119 G HA2 0.336 4.295 3.960 -0.002 0.000 0.229 119 G HA3 0.336 4.295 3.960 -0.002 0.000 0.229 119 G C -0.454 174.477 174.900 0.051 0.000 1.345 119 G CA 0.210 45.437 45.100 0.212 0.000 1.100 119 G HN 0.976 nan 8.290 nan 0.000 0.473 120 G N -2.359 106.139 108.800 -0.503 0.000 2.428 120 G HA2 0.465 4.424 3.960 -0.002 0.000 0.681 120 G HA3 0.465 4.424 3.960 -0.002 0.000 0.681 120 G C -0.234 174.491 174.900 -0.292 0.000 1.340 120 G CA 0.453 45.309 45.100 -0.408 0.000 0.915 120 G HN 2.057 nan 8.290 nan 0.000 0.645 121 V N 1.236 121.015 119.914 -0.225 0.000 2.843 121 V HA 0.587 4.706 4.120 -0.002 0.000 0.305 121 V C 1.430 177.458 176.094 -0.109 0.000 1.065 121 V CA 0.920 63.126 62.300 -0.157 0.000 1.116 121 V CB 0.915 32.658 31.823 -0.133 0.000 0.968 121 V HN 2.408 nan 8.190 nan 0.000 0.487 122 A N 4.862 127.626 122.820 -0.094 0.000 2.366 122 A HA 0.470 4.789 4.320 -0.002 0.000 0.250 122 A C 0.685 178.207 177.584 -0.104 0.000 1.099 122 A CA 0.615 52.610 52.037 -0.071 0.000 0.794 122 A CB 0.213 19.183 19.000 -0.049 0.000 1.056 122 A HN 1.217 nan 8.150 nan 0.000 0.499 123 S N -1.015 114.636 115.700 -0.082 0.000 2.608 123 S HA 0.402 4.871 4.470 -0.002 0.000 0.261 123 S C 1.282 175.739 174.600 -0.239 0.000 1.314 123 S CA 0.105 58.212 58.200 -0.154 0.000 0.992 123 S CB 0.698 63.894 63.200 -0.006 0.000 0.935 123 S HN 1.218 nan 8.310 nan 0.000 0.564 124 G N 1.195 109.686 108.800 -0.513 0.000 3.088 124 G HA2 0.216 4.175 3.960 -0.002 0.000 0.217 124 G HA3 0.216 4.175 3.960 -0.002 0.000 0.217 124 G C 0.230 175.090 174.900 -0.066 0.000 1.159 124 G CA -0.352 44.433 45.100 -0.525 0.000 0.760 124 G HN 0.559 nan 8.290 nan 0.000 0.550 125 F N 0.000 120.004 119.950 0.091 0.000 2.286 125 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 125 F CA 0.000 58.084 58.000 0.140 0.000 1.383 125 F CB 0.000 39.052 39.000 0.087 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574