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 1vr7_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSLGRHLVAE FYECDREVLD NVQLIEQEXK QAAYESGATI VTSTFHRFLP DATA SEQUENCE YGVSGVVVIS ESHLTIHTWP EYGYAAIDLF TCGEDVDPWK AFEHLKKALK DATA SEQUENCE AKRVHVVEHE RGRYDEIGIP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.030 176.600 -0.950 0.000 0.988 2 K CA 0.000 55.904 56.287 -0.638 0.000 0.838 2 K CB 0.000 32.355 32.500 -0.241 0.000 1.064 3 S N -0.622 114.522 115.700 -0.926 0.000 2.588 3 S HA 0.441 4.911 4.470 0.000 0.000 0.269 3 S C 0.568 175.057 174.600 -0.185 0.000 1.157 3 S CA -1.119 56.789 58.200 -0.487 0.000 0.824 3 S CB 1.151 64.250 63.200 -0.169 0.000 1.126 3 S HN 0.073 nan 8.310 nan 0.000 0.464 4 L N 0.758 122.053 121.223 0.119 0.000 2.141 4 L HA 0.276 4.616 4.340 0.000 0.000 0.209 4 L C 1.377 178.349 176.870 0.169 0.000 1.094 4 L CA 1.410 56.379 54.840 0.215 0.000 0.763 4 L CB -0.697 41.495 42.059 0.222 0.000 0.908 4 L HN 0.934 nan 8.230 nan 0.000 0.437 5 G N -0.781 108.115 108.800 0.160 0.000 2.695 5 G HA2 0.649 4.609 3.960 0.000 0.000 0.290 5 G HA3 0.649 4.609 3.960 0.000 0.000 0.290 5 G C -1.358 173.604 174.900 0.102 0.000 1.410 5 G CA -0.765 44.469 45.100 0.223 0.000 0.844 5 G HN -0.064 nan 8.290 nan 0.000 0.478 6 R N -0.069 120.507 120.500 0.127 0.000 2.534 6 R HA 0.498 4.838 4.340 0.000 0.000 0.301 6 R C -1.250 175.094 176.300 0.074 0.000 0.961 6 R CA -0.868 55.270 56.100 0.063 0.000 0.871 6 R CB 2.282 32.624 30.300 0.070 0.000 1.170 6 R HN 0.698 nan 8.270 nan 0.000 0.446 7 H N 4.007 122.990 119.070 -0.145 0.000 2.924 7 H HA 0.308 4.864 4.556 -0.000 0.000 0.333 7 H C -1.127 174.111 175.328 -0.149 0.000 0.979 7 H CA -0.743 55.191 56.048 -0.190 0.000 1.326 7 H CB 1.065 30.555 29.762 -0.452 0.000 1.600 7 H HN 0.361 nan 8.280 nan 0.000 0.520 8 L N 6.183 127.410 121.223 0.006 0.000 2.264 8 L HA 0.300 4.640 4.340 0.000 0.000 0.289 8 L C -0.363 176.454 176.870 -0.088 0.000 1.044 8 L CA -0.996 53.725 54.840 -0.200 0.000 0.807 8 L CB 1.547 43.347 42.059 -0.431 0.000 1.192 8 L HN 0.385 nan 8.230 nan 0.000 0.425 9 V N 3.354 123.156 119.914 -0.187 0.000 2.304 9 V HA 0.560 4.680 4.120 0.000 0.000 0.269 9 V C 0.404 176.500 176.094 0.003 0.000 1.036 9 V CA -0.343 61.910 62.300 -0.079 0.000 0.840 9 V CB 1.029 32.782 31.823 -0.117 0.000 1.036 9 V HN 0.846 nan 8.190 nan 0.000 0.466 10 A N 4.637 127.490 122.820 0.055 0.000 2.342 10 A HA 0.840 5.160 4.320 0.000 0.000 0.323 10 A C -0.346 177.318 177.584 0.134 0.000 1.125 10 A CA -0.693 51.426 52.037 0.137 0.000 0.785 10 A CB 1.062 20.187 19.000 0.208 0.000 1.221 10 A HN 0.630 nan 8.150 nan 0.000 0.463 11 E N 2.021 122.344 120.200 0.206 0.000 2.134 11 E HA 0.365 4.715 4.350 0.000 0.000 0.278 11 E C -1.497 175.130 176.600 0.045 0.000 0.959 11 E CA 0.173 56.607 56.400 0.056 0.000 0.783 11 E CB 1.232 30.907 29.700 -0.042 0.000 1.095 11 E HN 0.559 nan 8.360 nan 0.000 0.399 12 F N 2.727 122.457 119.950 -0.366 0.000 2.411 12 F HA 0.338 4.865 4.527 0.000 0.000 0.352 12 F C -0.317 175.353 175.800 -0.217 0.000 1.123 12 F CA -1.003 56.854 58.000 -0.238 0.000 1.044 12 F CB 0.991 39.905 39.000 -0.144 0.000 1.135 12 F HN 0.349 nan 8.300 nan 0.000 0.461 13 Y N 0.413 120.878 120.300 0.275 0.000 2.509 13 Y HA 0.295 4.845 4.550 -0.000 0.000 0.341 13 Y C 0.224 176.210 175.900 0.143 0.000 1.038 13 Y CA -1.764 56.477 58.100 0.235 0.000 1.089 13 Y CB 1.202 39.773 38.460 0.185 0.000 1.241 13 Y HN 0.606 nan 8.280 nan 0.000 0.468 14 E N -0.483 119.909 120.200 0.320 0.000 2.389 14 E HA -0.222 4.128 4.350 0.000 0.000 0.243 14 E C -0.826 175.856 176.600 0.137 0.000 1.154 14 E CA 0.001 56.515 56.400 0.190 0.000 0.723 14 E CB -1.557 28.228 29.700 0.141 0.000 1.261 14 E HN 0.491 nan 8.360 nan 0.000 0.390 15 C N 0.657 120.049 119.300 0.153 0.000 2.563 15 C HA 0.143 4.603 4.460 0.000 0.000 0.358 15 C C 1.121 176.158 174.990 0.078 0.000 1.336 15 C CA -0.699 58.384 59.018 0.108 0.000 2.454 15 C CB 0.485 28.306 27.740 0.134 0.000 2.448 15 C HN 0.400 nan 8.230 nan 0.000 0.670 16 D N 0.299 120.728 120.400 0.050 0.000 2.363 16 D HA 0.035 4.675 4.640 0.000 0.000 0.263 16 D C 1.108 177.429 176.300 0.034 0.000 1.258 16 D CA 0.268 54.288 54.000 0.032 0.000 0.907 16 D CB 0.397 41.205 40.800 0.014 0.000 1.107 16 D HN 0.426 nan 8.370 nan 0.000 0.495 17 R N 2.622 123.140 120.500 0.030 0.000 2.148 17 R HA -0.074 4.266 4.340 0.000 0.000 0.223 17 R C 1.478 177.780 176.300 0.004 0.000 1.088 17 R CA 0.602 56.714 56.100 0.020 0.000 0.985 17 R CB 0.313 30.615 30.300 0.002 0.000 0.880 17 R HN 0.455 nan 8.270 nan 0.000 0.451 18 E N 0.408 120.610 120.200 0.004 0.000 2.107 18 E HA -0.092 4.259 4.350 0.000 0.000 0.191 18 E C 2.156 178.756 176.600 -0.001 0.000 0.982 18 E CA 0.823 57.223 56.400 0.000 0.000 0.809 18 E CB -0.141 29.559 29.700 0.000 0.000 0.756 18 E HN 0.089 nan 8.360 nan 0.000 0.459 19 V N 1.801 121.715 119.914 -0.000 0.000 2.287 19 V HA -0.242 3.879 4.120 0.000 0.000 0.248 19 V C 2.517 178.609 176.094 -0.004 0.000 1.053 19 V CA 1.371 63.667 62.300 -0.007 0.000 1.027 19 V CB -0.558 31.261 31.823 -0.006 0.000 0.646 19 V HN 0.237 nan 8.190 nan 0.000 0.447 20 L N -0.082 121.149 121.223 0.013 0.000 2.261 20 L HA -0.170 4.170 4.340 0.000 0.000 0.216 20 L C 1.770 178.649 176.870 0.015 0.000 1.114 20 L CA 1.556 56.410 54.840 0.022 0.000 0.777 20 L CB -0.408 41.683 42.059 0.053 0.000 0.910 20 L HN 0.392 nan 8.230 nan 0.000 0.440 21 D N -0.725 119.681 120.400 0.011 0.000 2.402 21 D HA -0.008 4.632 4.640 0.000 0.000 0.216 21 D C 0.246 176.549 176.300 0.005 0.000 1.128 21 D CA 0.012 54.025 54.000 0.021 0.000 0.833 21 D CB 0.105 40.927 40.800 0.036 0.000 0.971 21 D HN -0.014 nan 8.370 nan 0.000 0.503 22 N N 0.687 119.378 118.700 -0.015 0.000 2.609 22 N HA 0.017 4.757 4.740 0.000 0.000 0.234 22 N C 0.857 176.331 175.510 -0.059 0.000 1.001 22 N CA -0.206 52.825 53.050 -0.032 0.000 0.926 22 N CB 1.310 39.777 38.487 -0.032 0.000 1.130 22 N HN -0.095 nan 8.380 nan 0.000 0.510 23 V N 3.783 123.658 119.914 -0.065 0.000 2.427 23 V HA -0.163 3.957 4.120 0.000 0.000 0.248 23 V C 2.247 178.249 176.094 -0.153 0.000 1.051 23 V CA 1.966 64.212 62.300 -0.090 0.000 1.048 23 V CB -0.259 31.513 31.823 -0.084 0.000 0.666 23 V HN 0.750 nan 8.190 nan 0.000 0.456 24 Q N -0.840 118.882 119.800 -0.130 0.000 2.079 24 Q HA -0.221 4.120 4.340 0.000 0.000 0.200 24 Q C 2.231 178.123 176.000 -0.181 0.000 0.974 24 Q CA 2.249 57.960 55.803 -0.154 0.000 0.840 24 Q CB -0.173 28.505 28.738 -0.100 0.000 0.898 24 Q HN 0.593 nan 8.270 nan 0.000 0.430 25 L N 0.746 121.889 121.223 -0.133 0.000 2.072 25 L HA -0.136 4.204 4.340 0.000 0.000 0.205 25 L C 2.154 178.929 176.870 -0.157 0.000 1.079 25 L CA 1.235 56.005 54.840 -0.118 0.000 0.752 25 L CB -0.521 41.495 42.059 -0.071 0.000 0.906 25 L HN 0.265 nan 8.230 nan 0.000 0.436 26 I N -0.022 120.446 120.570 -0.170 0.000 2.163 26 I HA -0.306 3.864 4.170 0.000 0.000 0.243 26 I C 2.515 178.372 176.117 -0.434 0.000 1.085 26 I CA 1.644 62.832 61.300 -0.187 0.000 1.347 26 I CB -1.121 36.828 38.000 -0.085 0.000 1.044 26 I HN 0.503 nan 8.210 nan 0.000 0.408 27 E N 0.859 120.572 120.200 -0.812 0.000 2.038 27 E HA -0.323 4.027 4.350 0.000 0.000 0.195 27 E C 2.244 178.450 176.600 -0.657 0.000 1.000 27 E CA 1.909 57.459 56.400 -1.417 0.000 0.803 27 E CB -0.159 28.806 29.700 -1.224 0.000 0.750 27 E HN 0.525 nan 8.360 nan 0.000 0.448 28 Q N 0.305 119.882 119.800 -0.372 0.000 2.096 28 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 28 Q C 0.421 176.319 176.000 -0.171 0.000 0.982 28 Q CA 1.127 56.803 55.803 -0.213 0.000 0.850 28 Q CB 0.066 28.731 28.738 -0.122 0.000 0.901 28 Q HN 0.175 nan 8.270 nan 0.000 0.422 32 Q N 2.042 121.421 119.800 -0.702 0.000 2.096 32 Q HA -0.016 4.324 4.340 0.000 0.000 0.204 32 Q C 1.806 177.468 176.000 -0.563 0.000 0.982 32 Q CA 2.388 57.816 55.803 -0.625 0.000 0.850 32 Q CB -0.187 28.244 28.738 -0.512 0.000 0.901 32 Q HN 0.386 nan 8.270 nan 0.000 0.422 33 A N 0.186 122.773 122.820 -0.388 0.000 1.902 33 A HA -0.091 4.229 4.320 0.000 0.000 0.217 33 A C 2.297 179.803 177.584 -0.129 0.000 1.181 33 A CA 1.963 53.908 52.037 -0.154 0.000 0.623 33 A CB -1.242 17.770 19.000 0.019 0.000 0.818 33 A HN 0.531 nan 8.150 nan 0.000 0.443 34 A N -0.862 121.838 122.820 -0.201 0.000 1.883 34 A HA -0.091 4.229 4.320 0.000 0.000 0.217 34 A C 2.073 179.644 177.584 -0.022 0.000 1.186 34 A CA 1.728 53.694 52.037 -0.118 0.000 0.624 34 A CB -0.900 18.014 19.000 -0.143 0.000 0.822 34 A HN 0.583 nan 8.150 nan 0.000 0.444 35 Y N 0.539 120.808 120.300 -0.051 0.000 2.128 35 Y HA -0.169 4.381 4.550 0.000 0.000 0.284 35 Y C 2.477 178.353 175.900 -0.040 0.000 1.154 35 Y CA 0.980 59.049 58.100 -0.050 0.000 1.149 35 Y CB -0.944 37.473 38.460 -0.072 0.000 0.976 35 Y HN 0.308 nan 8.280 nan 0.000 0.505 36 E N 0.032 120.279 120.200 0.077 0.000 2.110 36 E HA -0.157 4.193 4.350 0.000 0.000 0.193 36 E C 2.337 178.984 176.600 0.078 0.000 0.988 36 E CA 1.481 57.917 56.400 0.060 0.000 0.804 36 E CB -0.595 29.124 29.700 0.031 0.000 0.745 36 E HN 0.555 nan 8.360 nan 0.000 0.458 37 S N -0.802 114.939 115.700 0.067 0.000 2.481 37 S HA 0.043 4.513 4.470 0.000 0.000 0.231 37 S C 1.683 176.325 174.600 0.070 0.000 0.996 37 S CA 1.130 59.374 58.200 0.073 0.000 0.942 37 S CB 0.049 63.280 63.200 0.053 0.000 0.768 37 S HN 0.335 nan 8.310 nan 0.000 0.520 38 G N 0.556 109.399 108.800 0.072 0.000 2.175 38 G HA2 -0.061 3.899 3.960 0.000 0.000 0.244 38 G HA3 -0.061 3.899 3.960 0.000 0.000 0.244 38 G C 0.232 175.165 174.900 0.056 0.000 0.982 38 G CA 0.024 45.162 45.100 0.064 0.000 0.641 38 G HN 1.272 nan 8.290 nan 0.000 0.527 39 A N -0.054 122.799 122.820 0.055 0.000 2.351 39 A HA 0.711 5.031 4.320 0.000 0.000 0.257 39 A C 0.651 178.268 177.584 0.055 0.000 1.087 39 A CA 0.971 53.031 52.037 0.038 0.000 0.798 39 A CB 0.485 19.495 19.000 0.017 0.000 1.033 39 A HN 0.718 nan 8.150 nan 0.000 0.488 40 T N 2.350 116.925 114.554 0.035 0.000 2.767 40 T HA 0.427 4.777 4.350 0.000 0.000 0.288 40 T C 0.147 174.867 174.700 0.034 0.000 0.963 40 T CA 0.163 62.286 62.100 0.039 0.000 1.019 40 T CB 0.120 69.001 68.868 0.021 0.000 0.923 40 T HN 0.399 nan 8.240 nan 0.000 0.468 41 I N 3.653 124.257 120.570 0.057 0.000 2.441 41 I HA 0.105 4.275 4.170 0.000 0.000 0.287 41 I C 1.184 177.319 176.117 0.030 0.000 1.049 41 I CA -0.213 61.114 61.300 0.046 0.000 1.381 41 I CB 1.239 39.286 38.000 0.079 0.000 1.409 41 I HN 0.471 nan 8.210 nan 0.000 0.523 42 V N 3.855 123.777 119.914 0.014 0.000 2.521 42 V HA 0.061 4.181 4.120 0.000 0.000 0.239 42 V C 0.766 176.866 176.094 0.011 0.000 1.053 42 V CA 1.118 63.422 62.300 0.007 0.000 1.073 42 V CB 0.431 32.249 31.823 -0.007 0.000 0.746 42 V HN 0.857 nan 8.190 nan 0.000 0.476 43 T N -0.820 113.740 114.554 0.010 0.000 2.821 43 T HA 0.557 4.907 4.350 0.000 0.000 0.306 43 T C -1.565 173.145 174.700 0.017 0.000 1.313 43 T CA 0.124 62.233 62.100 0.015 0.000 1.012 43 T CB 1.901 70.772 68.868 0.005 0.000 1.298 43 T HN 0.442 nan 8.240 nan 0.000 0.502 44 S N 0.821 116.541 115.700 0.034 0.000 2.548 44 S HA 0.753 5.223 4.470 0.000 0.000 0.276 44 S C -0.998 173.617 174.600 0.025 0.000 1.129 44 S CA -0.633 57.602 58.200 0.059 0.000 0.931 44 S CB 1.915 65.244 63.200 0.215 0.000 1.068 44 S HN 0.826 nan 8.310 nan 0.000 0.480 45 T N 2.748 117.201 114.554 -0.167 0.000 3.071 45 T HA 0.670 5.020 4.350 0.000 0.000 0.311 45 T C -1.991 172.372 174.700 -0.562 0.000 1.042 45 T CA -0.381 61.612 62.100 -0.178 0.000 1.028 45 T CB 0.346 69.202 68.868 -0.019 0.000 1.068 45 T HN 0.543 nan 8.240 nan 0.000 0.451 46 F N 4.088 123.817 119.950 -0.368 0.000 2.540 46 F HA 0.597 5.125 4.527 0.000 0.000 0.317 46 F C 0.412 175.756 175.800 -0.760 0.000 1.104 46 F CA -0.837 56.934 58.000 -0.383 0.000 0.913 46 F CB 1.918 40.766 39.000 -0.253 0.000 1.170 46 F HN 0.495 nan 8.300 nan 0.000 0.450 47 H N 1.817 120.777 119.070 -0.183 0.000 2.771 47 H HA 0.457 5.013 4.556 0.000 0.000 0.361 47 H C -1.116 173.792 175.328 -0.700 0.000 1.108 47 H CA -0.927 54.852 56.048 -0.448 0.000 1.201 47 H CB 2.863 32.265 29.762 -0.599 0.000 1.681 47 H HN 0.549 nan 8.280 nan 0.000 0.534 48 R N 3.420 123.617 120.500 -0.505 0.000 2.409 48 R HA 0.385 4.725 4.340 0.000 0.000 0.313 48 R C -1.628 174.525 176.300 -0.245 0.000 0.953 48 R CA -0.625 55.233 56.100 -0.402 0.000 0.849 48 R CB 0.456 30.667 30.300 -0.149 0.000 1.171 48 R HN 0.544 nan 8.270 nan 0.000 0.458 49 F N 5.278 125.245 119.950 0.028 0.000 2.941 49 F HA 0.287 4.814 4.527 0.000 0.000 0.359 49 F C -0.574 175.205 175.800 -0.036 0.000 1.231 49 F CA -1.630 56.373 58.000 0.005 0.000 1.089 49 F CB 0.804 39.808 39.000 0.006 0.000 1.407 49 F HN 0.429 nan 8.300 nan 0.000 0.538 50 L N 0.916 122.233 121.223 0.158 0.000 3.322 50 L HA -0.169 4.171 4.340 0.000 0.000 0.483 50 L C -1.852 174.942 176.870 -0.128 0.000 1.004 50 L CA -0.244 54.600 54.840 0.006 0.000 0.930 50 L CB -0.586 41.470 42.059 -0.005 0.000 0.216 50 L HN 0.539 nan 8.230 nan 0.000 0.827 51 P HA 0.095 nan 4.420 nan 0.000 0.245 51 P C -0.335 176.851 177.300 -0.190 0.000 1.212 51 P CA 1.391 64.330 63.100 -0.268 0.000 0.774 51 P CB -0.205 31.287 31.700 -0.347 0.000 0.999 52 Y N -4.103 116.227 120.300 0.050 0.000 2.871 52 Y HA 0.588 5.138 4.550 -0.000 0.000 0.331 52 Y C -0.167 175.751 175.900 0.030 0.000 1.378 52 Y CA -1.170 56.951 58.100 0.036 0.000 1.079 52 Y CB 0.326 38.808 38.460 0.035 0.000 1.441 52 Y HN 0.044 nan 8.280 nan 0.000 0.446 53 G N 0.007 108.967 108.800 0.266 0.000 2.907 53 G HA2 0.233 4.193 3.960 0.000 0.000 0.686 53 G HA3 0.233 4.193 3.960 0.000 0.000 0.686 53 G C -1.947 172.956 174.900 0.006 0.000 1.115 53 G CA -0.615 44.547 45.100 0.102 0.000 0.760 53 G HN 1.017 nan 8.290 nan 0.000 0.620 54 V N 1.821 121.707 119.914 -0.046 0.000 2.555 54 V HA 0.824 4.945 4.120 0.000 0.000 0.302 54 V C 0.448 176.497 176.094 -0.076 0.000 1.038 54 V CA -0.534 61.707 62.300 -0.098 0.000 0.887 54 V CB 2.148 33.945 31.823 -0.043 0.000 0.991 54 V HN 1.059 nan 8.190 nan 0.000 0.434 55 S N 2.106 117.741 115.700 -0.109 0.000 2.500 55 S HA 0.874 5.344 4.470 0.000 0.000 0.301 55 S C 0.065 174.560 174.600 -0.175 0.000 1.092 55 S CA -0.507 57.667 58.200 -0.043 0.000 1.030 55 S CB 1.851 65.235 63.200 0.305 0.000 1.031 55 S HN 1.152 nan 8.310 nan 0.000 0.483 56 G N 1.001 109.564 108.800 -0.395 0.000 2.682 56 G HA2 0.637 4.597 3.960 0.000 0.000 0.300 56 G HA3 0.637 4.597 3.960 0.000 0.000 0.300 56 G C -1.680 172.769 174.900 -0.752 0.000 1.391 56 G CA -0.510 44.057 45.100 -0.889 0.000 0.990 56 G HN 0.628 nan 8.290 nan 0.000 0.501 57 V N 1.060 120.471 119.914 -0.838 0.000 2.638 57 V HA 0.541 4.661 4.120 0.000 0.000 0.306 57 V C -0.402 175.483 176.094 -0.350 0.000 1.052 57 V CA -0.819 61.226 62.300 -0.426 0.000 0.885 57 V CB 1.913 33.583 31.823 -0.254 0.000 0.999 57 V HN 0.607 nan 8.190 nan 0.000 0.424 58 V N 5.052 124.887 119.914 -0.131 0.000 2.313 58 V HA 0.314 4.434 4.120 0.000 0.000 0.278 58 V C 0.057 176.139 176.094 -0.019 0.000 1.017 58 V CA -0.609 61.675 62.300 -0.027 0.000 0.823 58 V CB 1.572 33.413 31.823 0.030 0.000 1.010 58 V HN 0.650 nan 8.190 nan 0.000 0.443 59 V N 7.254 127.153 119.914 -0.024 0.000 2.479 59 V HA 0.307 4.427 4.120 0.000 0.000 0.281 59 V C 0.374 176.454 176.094 -0.023 0.000 1.031 59 V CA 0.182 62.471 62.300 -0.019 0.000 1.038 59 V CB 0.555 32.362 31.823 -0.027 0.000 0.981 59 V HN 0.790 nan 8.190 nan 0.000 0.478 60 I N 1.846 122.389 120.570 -0.045 0.000 3.449 60 I HA 0.533 4.703 4.170 0.000 0.000 0.294 60 I C 1.430 177.508 176.117 -0.066 0.000 1.163 60 I CA -0.654 60.617 61.300 -0.048 0.000 1.010 60 I CB 1.369 39.336 38.000 -0.055 0.000 1.307 60 I HN 0.392 nan 8.210 nan 0.000 0.518 61 S N 0.845 116.512 115.700 -0.054 0.000 2.390 61 S HA -0.274 4.196 4.470 0.000 0.000 0.234 61 S C 1.010 175.569 174.600 -0.069 0.000 1.063 61 S CA 2.459 60.630 58.200 -0.048 0.000 1.108 61 S CB -0.633 62.548 63.200 -0.033 0.000 0.975 61 S HN 0.895 nan 8.310 nan 0.000 0.442 62 E N -0.389 119.743 120.200 -0.114 0.000 3.254 62 E HA 0.353 4.704 4.350 0.000 0.000 0.184 62 E C -0.175 176.247 176.600 -0.296 0.000 0.967 62 E CA 0.032 56.347 56.400 -0.143 0.000 1.311 62 E CB 0.518 30.163 29.700 -0.092 0.000 1.071 62 E HN 0.435 nan 8.360 nan 0.000 0.456 63 S N 0.026 115.512 115.700 -0.357 0.000 2.862 63 S HA 0.405 4.875 4.470 0.000 0.000 0.300 63 S C -1.055 173.338 174.600 -0.345 0.000 1.240 63 S CA -0.810 56.991 58.200 -0.664 0.000 1.025 63 S CB 1.063 63.465 63.200 -1.331 0.000 1.340 63 S HN 0.435 nan 8.310 nan 0.000 0.544 64 H N -0.528 118.318 119.070 -0.373 0.000 3.037 64 H HA 0.678 5.234 4.556 -0.000 0.000 0.355 64 H C -1.946 173.323 175.328 -0.099 0.000 1.263 64 H CA -1.167 54.774 56.048 -0.179 0.000 1.129 64 H CB 0.906 30.588 29.762 -0.134 0.000 1.861 64 H HN 0.678 nan 8.280 nan 0.000 0.546 65 L N 2.198 123.470 121.223 0.082 0.000 2.333 65 L HA 0.525 4.865 4.340 0.000 0.000 0.280 65 L C -0.060 176.849 176.870 0.066 0.000 1.004 65 L CA -0.662 54.215 54.840 0.062 0.000 0.820 65 L CB 2.016 44.078 42.059 0.006 0.000 1.247 65 L HN 0.880 nan 8.230 nan 0.000 0.416 66 T N 0.651 115.243 114.554 0.064 0.000 2.906 66 T HA 0.789 5.139 4.350 0.000 0.000 0.295 66 T C -0.752 173.853 174.700 -0.158 0.000 1.075 66 T CA -0.733 61.320 62.100 -0.078 0.000 1.005 66 T CB 2.638 71.492 68.868 -0.023 0.000 1.136 66 T HN 0.535 nan 8.240 nan 0.000 0.498 67 I N 1.191 121.548 120.570 -0.356 0.000 2.656 67 I HA 0.476 4.646 4.170 0.000 0.000 0.292 67 I C -1.555 174.199 176.117 -0.606 0.000 1.144 67 I CA -0.782 60.320 61.300 -0.330 0.000 1.038 67 I CB 1.677 39.571 38.000 -0.176 0.000 1.244 67 I HN 0.813 nan 8.210 nan 0.000 0.420 68 H N 5.016 124.091 119.070 0.009 0.000 2.744 68 H HA 0.377 4.933 4.556 0.000 0.000 0.339 68 H C -0.746 174.593 175.328 0.018 0.000 1.004 68 H CA -0.559 55.486 56.048 -0.005 0.000 1.257 68 H CB 2.053 31.856 29.762 0.069 0.000 1.552 68 H HN 0.603 nan 8.280 nan 0.000 0.522 69 T N -0.113 114.435 114.554 -0.009 0.000 2.925 69 T HA 0.363 4.713 4.350 0.000 0.000 0.285 69 T C -0.274 174.455 174.700 0.048 0.000 1.021 69 T CA -0.819 61.339 62.100 0.096 0.000 1.042 69 T CB 1.630 70.528 68.868 0.050 0.000 1.037 69 T HN 0.548 nan 8.240 nan 0.000 0.481 70 W N 2.560 123.993 121.300 0.221 0.000 2.433 70 W HA 0.288 4.948 4.660 0.000 0.000 0.288 70 W C -2.488 174.146 176.519 0.191 0.000 0.986 70 W CA -2.209 55.326 57.345 0.317 0.000 1.680 70 W CB 1.540 31.312 29.460 0.520 0.000 1.615 70 W HN 0.640 nan 8.180 nan 0.000 0.416 71 P HA -0.266 nan 4.420 nan 0.000 0.217 71 P C 1.715 178.951 177.300 -0.108 0.000 1.148 71 P CA 2.027 65.112 63.100 -0.023 0.000 0.828 71 P CB 0.187 31.788 31.700 -0.165 0.000 0.783 72 E N -1.159 118.875 120.200 -0.277 0.000 2.409 72 E HA -0.179 4.171 4.350 0.000 0.000 0.198 72 E C 0.718 177.180 176.600 -0.229 0.000 1.024 72 E CA 1.299 57.491 56.400 -0.347 0.000 0.861 72 E CB -0.813 28.622 29.700 -0.442 0.000 0.788 72 E HN 0.366 nan 8.360 nan 0.000 0.521 73 Y N -0.051 120.331 120.300 0.138 0.000 2.481 73 Y HA 0.369 4.919 4.550 0.000 0.000 0.247 73 Y C 1.632 177.651 175.900 0.199 0.000 1.151 73 Y CA 0.134 58.333 58.100 0.165 0.000 1.238 73 Y CB 1.038 39.615 38.460 0.194 0.000 1.179 73 Y HN 0.181 nan 8.280 nan 0.000 0.524 74 G N 0.407 109.394 108.800 0.313 0.000 2.179 74 G HA2 -0.375 3.585 3.960 0.000 0.000 0.257 74 G HA3 -0.375 3.585 3.960 0.000 0.000 0.257 74 G C -0.255 174.857 174.900 0.354 0.000 1.010 74 G CA 0.541 45.802 45.100 0.268 0.000 0.736 74 G HN 0.430 nan 8.290 nan 0.000 0.513 75 Y N 0.534 121.014 120.300 0.300 0.000 2.409 75 Y HA 0.698 5.248 4.550 0.000 0.000 0.339 75 Y C -0.099 175.980 175.900 0.298 0.000 1.033 75 Y CA -0.940 57.315 58.100 0.257 0.000 1.094 75 Y CB 1.816 40.385 38.460 0.180 0.000 1.210 75 Y HN 0.759 nan 8.280 nan 0.000 0.456 76 A N 3.907 126.332 122.820 -0.659 0.000 2.422 76 A HA 0.832 5.152 4.320 0.000 0.000 0.302 76 A C -1.486 175.543 177.584 -0.926 0.000 1.041 76 A CA -0.465 51.229 52.037 -0.572 0.000 0.708 76 A CB 0.793 19.644 19.000 -0.249 0.000 1.257 76 A HN 1.216 nan 8.150 nan 0.000 0.414 77 A N 2.617 125.151 122.820 -0.478 0.000 2.260 77 A HA 0.673 4.993 4.320 0.000 0.000 0.312 77 A C -0.446 177.092 177.584 -0.076 0.000 1.321 77 A CA -0.113 51.847 52.037 -0.127 0.000 0.928 77 A CB -0.376 18.793 19.000 0.282 0.000 1.158 77 A HN 0.710 nan 8.150 nan 0.000 0.542 78 I N 2.051 122.524 120.570 -0.162 0.000 2.474 78 I HA 0.356 4.526 4.170 0.000 0.000 0.294 78 I C -1.070 175.038 176.117 -0.015 0.000 1.005 78 I CA -0.506 60.683 61.300 -0.186 0.000 1.113 78 I CB 2.364 40.057 38.000 -0.513 0.000 1.289 78 I HN 0.573 nan 8.210 nan 0.000 0.436 79 D N 6.523 126.966 120.400 0.071 0.000 2.649 79 D HA 0.580 5.220 4.640 0.000 0.000 0.249 79 D C -1.028 175.355 176.300 0.139 0.000 1.112 79 D CA -0.207 53.920 54.000 0.211 0.000 0.850 79 D CB 2.117 43.159 40.800 0.404 0.000 1.399 79 D HN 0.251 nan 8.370 nan 0.000 0.503 80 L N 3.016 124.313 121.223 0.123 0.000 2.401 80 L HA 0.412 4.752 4.340 0.000 0.000 0.263 80 L C -1.248 175.652 176.870 0.051 0.000 1.004 80 L CA -0.844 54.014 54.840 0.029 0.000 0.881 80 L CB 0.847 42.886 42.059 -0.034 0.000 1.219 80 L HN 0.278 nan 8.230 nan 0.000 0.441 81 F N 3.572 123.332 119.950 -0.316 0.000 2.375 81 F HA 0.647 5.174 4.527 0.000 0.000 0.361 81 F C 0.102 175.742 175.800 -0.268 0.000 1.117 81 F CA -0.953 56.793 58.000 -0.423 0.000 1.037 81 F CB 1.282 39.694 39.000 -0.980 0.000 1.192 81 F HN 0.432 nan 8.300 nan 0.000 0.452 82 T N 2.623 117.295 114.554 0.197 0.000 2.924 82 T HA 0.768 5.118 4.350 0.000 0.000 0.291 82 T C -0.852 173.922 174.700 0.123 0.000 1.045 82 T CA -0.655 61.479 62.100 0.057 0.000 1.015 82 T CB 1.501 70.392 68.868 0.040 0.000 1.103 82 T HN 0.614 nan 8.240 nan 0.000 0.496 83 C N 0.656 119.982 119.300 0.044 0.000 2.634 83 C HA 1.000 5.460 4.460 0.000 0.000 0.313 83 C C 0.896 175.921 174.990 0.058 0.000 1.198 83 C CA 0.305 59.367 59.018 0.072 0.000 1.605 83 C CB 0.544 28.303 27.740 0.032 0.000 2.196 83 C HN 1.645 nan 8.230 nan 0.000 0.486 84 G N 1.958 110.804 108.800 0.077 0.000 2.722 84 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 84 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 84 G C 0.079 175.017 174.900 0.064 0.000 1.282 84 G CA 0.061 45.202 45.100 0.069 0.000 0.817 84 G HN 0.893 nan 8.290 nan 0.000 0.605 85 E N -0.267 119.972 120.200 0.064 0.000 2.347 85 E HA -0.051 4.299 4.350 0.000 0.000 0.196 85 E C 0.811 177.444 176.600 0.056 0.000 1.008 85 E CA 0.873 57.309 56.400 0.060 0.000 0.852 85 E CB 0.121 29.856 29.700 0.058 0.000 0.783 85 E HN 0.477 nan 8.360 nan 0.000 0.505 86 D N 0.210 120.640 120.400 0.051 0.000 2.463 86 D HA 0.081 4.721 4.640 0.000 0.000 0.224 86 D C -0.702 175.630 176.300 0.054 0.000 1.174 86 D CA 0.083 54.113 54.000 0.050 0.000 0.829 86 D CB 1.061 41.886 40.800 0.041 0.000 0.993 86 D HN -0.080 nan 8.370 nan 0.000 0.497 87 V N 1.192 121.140 119.914 0.057 0.000 2.417 87 V HA 0.230 4.350 4.120 0.000 0.000 0.291 87 V C -0.268 175.872 176.094 0.076 0.000 1.024 87 V CA -0.781 61.554 62.300 0.059 0.000 0.861 87 V CB 2.431 34.280 31.823 0.044 0.000 0.985 87 V HN -0.095 nan 8.190 nan 0.000 0.436 88 D N 6.882 127.335 120.400 0.090 0.000 2.453 88 D HA 0.396 5.036 4.640 0.000 0.000 0.238 88 D C -1.561 174.810 176.300 0.119 0.000 1.088 88 D CA -2.101 51.976 54.000 0.128 0.000 0.854 88 D CB 2.549 43.440 40.800 0.152 0.000 1.076 88 D HN 0.218 nan 8.370 nan 0.000 0.533 89 P HA -0.065 nan 4.420 nan 0.000 0.223 89 P C 1.193 178.459 177.300 -0.057 0.000 1.151 89 P CA 0.587 63.661 63.100 -0.043 0.000 0.787 89 P CB 0.108 31.720 31.700 -0.146 0.000 0.788 90 W N 0.875 122.247 121.300 0.119 0.000 2.465 90 W HA -0.023 4.637 4.660 -0.000 0.000 0.268 90 W C 2.228 178.886 176.519 0.231 0.000 1.242 90 W CA 0.443 57.886 57.345 0.164 0.000 1.248 90 W CB -0.394 29.111 29.460 0.074 0.000 1.118 90 W HN -0.121 nan 8.180 nan 0.000 0.587 91 K N -0.039 120.560 120.400 0.332 0.000 2.155 91 K HA 0.023 4.343 4.320 0.000 0.000 0.203 91 K C 2.098 178.832 176.600 0.222 0.000 1.052 91 K CA 1.241 57.681 56.287 0.254 0.000 0.948 91 K CB -1.022 31.583 32.500 0.176 0.000 0.728 91 K HN 0.153 nan 8.250 nan 0.000 0.448 92 A N 1.152 124.077 122.820 0.176 0.000 1.877 92 A HA -0.168 4.152 4.320 0.000 0.000 0.216 92 A C 2.110 179.807 177.584 0.189 0.000 1.186 92 A CA 1.278 53.399 52.037 0.141 0.000 0.620 92 A CB -0.796 18.244 19.000 0.068 0.000 0.822 92 A HN 0.299 nan 8.150 nan 0.000 0.443 93 F N 1.035 121.039 119.950 0.091 0.000 2.065 93 F HA -0.259 4.269 4.527 0.000 0.000 0.298 93 F C 2.220 178.169 175.800 0.247 0.000 1.112 93 F CA 2.508 60.608 58.000 0.166 0.000 1.212 93 F CB -0.370 38.686 39.000 0.093 0.000 0.975 93 F HN 0.458 nan 8.300 nan 0.000 0.476 94 E N -1.100 119.218 120.200 0.196 0.000 2.077 94 E HA -0.352 3.998 4.350 0.000 0.000 0.193 94 E C 2.236 178.819 176.600 -0.028 0.000 0.989 94 E CA 1.578 58.007 56.400 0.048 0.000 0.800 94 E CB -0.535 29.306 29.700 0.235 0.000 0.746 94 E HN 0.704 nan 8.360 nan 0.000 0.452 95 H N 0.298 119.370 119.070 0.004 0.000 2.321 95 H HA -0.076 4.480 4.556 0.000 0.000 0.300 95 H C 2.090 177.400 175.328 -0.030 0.000 1.087 95 H CA 2.020 58.063 56.048 -0.009 0.000 1.319 95 H CB -0.148 29.619 29.762 0.008 0.000 1.379 95 H HN 0.153 nan 8.280 nan 0.000 0.501 96 L N 0.140 121.336 121.223 -0.044 0.000 2.109 96 L HA -0.127 4.213 4.340 0.000 0.000 0.207 96 L C 2.696 179.586 176.870 0.033 0.000 1.086 96 L CA 1.098 55.927 54.840 -0.019 0.000 0.760 96 L CB -0.414 41.671 42.059 0.042 0.000 0.910 96 L HN 0.245 nan 8.230 nan 0.000 0.437 97 K N 1.109 121.423 120.400 -0.143 0.000 2.063 97 K HA -0.218 4.102 4.320 0.000 0.000 0.208 97 K C 2.013 178.465 176.600 -0.247 0.000 1.048 97 K CA 1.658 57.706 56.287 -0.398 0.000 0.928 97 K CB 0.009 32.033 32.500 -0.792 0.000 0.713 97 K HN 0.287 nan 8.250 nan 0.000 0.442 98 K N -0.155 120.104 120.400 -0.234 0.000 2.025 98 K HA -0.087 4.233 4.320 0.000 0.000 0.207 98 K C 2.227 178.714 176.600 -0.188 0.000 1.049 98 K CA 1.248 57.418 56.287 -0.195 0.000 0.933 98 K CB -0.179 32.200 32.500 -0.202 0.000 0.714 98 K HN 0.187 nan 8.250 nan 0.000 0.438 99 A N 0.837 123.495 122.820 -0.270 0.000 1.933 99 A HA -0.123 4.197 4.320 0.000 0.000 0.218 99 A C 1.869 179.399 177.584 -0.091 0.000 1.175 99 A CA 1.388 53.299 52.037 -0.210 0.000 0.628 99 A CB -0.252 18.587 19.000 -0.269 0.000 0.814 99 A HN 0.119 nan 8.150 nan 0.000 0.444 100 L N -1.525 119.673 121.223 -0.042 0.000 2.529 100 L HA 0.167 4.507 4.340 0.000 0.000 0.223 100 L C 0.573 177.449 176.870 0.010 0.000 1.113 100 L CA 0.772 55.627 54.840 0.024 0.000 0.861 100 L CB -0.373 41.770 42.059 0.139 0.000 1.012 100 L HN 0.396 nan 8.230 nan 0.000 0.461 101 K N -0.585 119.792 120.400 -0.039 0.000 3.071 101 K HA -0.191 4.129 4.320 0.000 0.000 0.265 101 K C 0.404 176.982 176.600 -0.037 0.000 1.060 101 K CA 0.429 56.690 56.287 -0.044 0.000 0.767 101 K CB -1.915 30.573 32.500 -0.021 0.000 1.241 101 K HN 0.315 nan 8.250 nan 0.000 0.486 102 A N 1.138 123.904 122.820 -0.091 0.000 2.520 102 A HA 0.126 4.446 4.320 0.000 0.000 0.245 102 A C 1.089 178.621 177.584 -0.086 0.000 1.072 102 A CA 0.087 52.058 52.037 -0.110 0.000 0.761 102 A CB 0.387 19.161 19.000 -0.378 0.000 1.004 102 A HN 0.200 nan 8.150 nan 0.000 0.499 103 K N 0.762 121.163 120.400 0.003 0.000 2.361 103 K HA 0.121 4.441 4.320 0.000 0.000 0.194 103 K C 0.658 177.287 176.600 0.049 0.000 1.032 103 K CA 0.671 56.970 56.287 0.020 0.000 1.048 103 K CB 0.226 32.750 32.500 0.041 0.000 0.842 103 K HN 0.750 nan 8.250 nan 0.000 0.526 104 R N 0.173 120.733 120.500 0.101 0.000 2.566 104 R HA 0.341 4.681 4.340 0.000 0.000 0.271 104 R C -1.619 174.832 176.300 0.252 0.000 1.071 104 R CA -0.537 55.675 56.100 0.186 0.000 0.915 104 R CB 1.760 32.199 30.300 0.231 0.000 1.228 104 R HN -0.099 nan 8.270 nan 0.000 0.449 105 V N -0.166 119.891 119.914 0.238 0.000 3.007 105 V HA 0.624 4.744 4.120 0.000 0.000 0.311 105 V C -1.402 174.897 176.094 0.343 0.000 1.120 105 V CA -0.747 61.695 62.300 0.237 0.000 0.980 105 V CB 2.007 33.924 31.823 0.157 0.000 1.033 105 V HN 0.885 nan 8.190 nan 0.000 0.429 106 H N 2.235 121.449 119.070 0.241 0.000 2.609 106 H HA 0.820 5.376 4.556 0.000 0.000 0.344 106 H C -2.037 173.383 175.328 0.154 0.000 1.040 106 H CA -0.407 55.760 56.048 0.198 0.000 1.216 106 H CB 2.207 32.109 29.762 0.233 0.000 1.529 106 H HN 0.714 nan 8.280 nan 0.000 0.519 107 V N 5.850 125.592 119.914 -0.286 0.000 2.623 107 V HA 0.229 4.349 4.120 0.000 0.000 0.304 107 V C -0.250 175.668 176.094 -0.293 0.000 1.054 107 V CA -0.858 61.342 62.300 -0.167 0.000 0.882 107 V CB 1.816 33.593 31.823 -0.076 0.000 1.002 107 V HN 0.496 nan 8.190 nan 0.000 0.424 108 V N 3.560 123.332 119.914 -0.235 0.000 2.427 108 V HA 0.427 4.547 4.120 0.000 0.000 0.286 108 V C 0.080 175.971 176.094 -0.338 0.000 1.034 108 V CA -0.454 61.670 62.300 -0.293 0.000 0.893 108 V CB 1.685 33.309 31.823 -0.332 0.000 0.982 108 V HN 0.994 nan 8.190 nan 0.000 0.452 109 E N 4.305 124.348 120.200 -0.262 0.000 2.092 109 E HA 0.309 4.659 4.350 0.000 0.000 0.271 109 E C -0.769 175.680 176.600 -0.252 0.000 0.919 109 E CA -0.633 55.652 56.400 -0.193 0.000 0.760 109 E CB 0.511 30.229 29.700 0.030 0.000 1.106 109 E HN 0.737 nan 8.360 nan 0.000 0.408 110 H N 3.069 122.054 119.070 -0.141 0.000 2.481 110 H HA 0.206 4.762 4.556 0.000 0.000 0.339 110 H C -0.503 174.764 175.328 -0.101 0.000 1.131 110 H CA -0.368 55.600 56.048 -0.132 0.000 1.301 110 H CB 1.289 30.930 29.762 -0.203 0.000 1.476 110 H HN 0.580 nan 8.280 nan 0.000 0.529 111 E N 2.837 123.072 120.200 0.059 0.000 2.089 111 E HA 0.183 4.533 4.350 0.000 0.000 0.284 111 E C -0.062 176.519 176.600 -0.031 0.000 1.023 111 E CA -0.735 55.663 56.400 -0.003 0.000 0.819 111 E CB 0.806 30.496 29.700 -0.018 0.000 1.076 111 E HN 0.150 nan 8.360 nan 0.000 0.396 112 R N 1.639 122.095 120.500 -0.073 0.000 2.254 112 R HA 0.332 4.672 4.340 0.000 0.000 0.318 112 R C 0.585 176.896 176.300 0.018 0.000 1.031 112 R CA -0.569 55.476 56.100 -0.092 0.000 0.905 112 R CB 0.916 31.038 30.300 -0.298 0.000 1.050 112 R HN 0.856 nan 8.270 nan 0.000 0.456 113 G N 3.158 111.981 108.800 0.038 0.000 2.324 113 G HA2 -0.331 3.629 3.960 0.000 0.000 0.292 113 G HA3 -0.331 3.629 3.960 0.000 0.000 0.292 113 G C 0.058 175.019 174.900 0.102 0.000 1.079 113 G CA -0.098 45.056 45.100 0.092 0.000 1.026 113 G HN 0.552 nan 8.290 nan 0.000 0.506 114 R N -0.824 119.707 120.500 0.052 0.000 2.585 114 R HA 0.168 4.508 4.340 0.000 0.000 0.275 114 R C 1.342 177.741 176.300 0.165 0.000 1.018 114 R CA -0.296 55.822 56.100 0.030 0.000 1.072 114 R CB 0.244 30.555 30.300 0.017 0.000 0.953 114 R HN 0.346 nan 8.270 nan 0.000 0.419 115 Y N 1.521 121.836 120.300 0.025 0.000 2.224 115 Y HA -0.217 4.333 4.550 -0.000 0.000 0.289 115 Y C 1.986 177.896 175.900 0.018 0.000 1.146 115 Y CA 1.465 59.579 58.100 0.022 0.000 1.182 115 Y CB -0.507 37.966 38.460 0.022 0.000 0.983 115 Y HN 0.678 nan 8.280 nan 0.000 0.524 116 D N -0.633 119.868 120.400 0.170 0.000 2.312 116 D HA -0.123 4.517 4.640 0.000 0.000 0.211 116 D C 1.381 177.724 176.300 0.073 0.000 0.964 116 D CA 0.910 54.969 54.000 0.099 0.000 0.877 116 D CB -0.260 40.581 40.800 0.067 0.000 0.924 116 D HN 0.244 nan 8.370 nan 0.000 0.515 117 E N 0.226 120.472 120.200 0.076 0.000 2.216 117 E HA 0.069 4.419 4.350 0.000 0.000 0.192 117 E C 2.357 178.990 176.600 0.055 0.000 0.973 117 E CA 0.303 56.736 56.400 0.054 0.000 0.851 117 E CB 0.262 29.990 29.700 0.046 0.000 0.804 117 E HN 0.557 nan 8.360 nan 0.000 0.477 118 I N -2.265 118.351 120.570 0.077 0.000 2.716 118 I HA 0.233 4.403 4.170 0.000 0.000 0.259 118 I C 1.273 177.415 176.117 0.042 0.000 1.172 118 I CA 0.947 62.284 61.300 0.062 0.000 1.478 118 I CB -0.176 37.869 38.000 0.074 0.000 1.104 118 I HN 0.074 nan 8.210 nan 0.000 0.439 119 G N 2.588 111.416 108.800 0.047 0.000 2.173 119 G HA2 -0.139 3.821 3.960 0.000 0.000 0.174 119 G HA3 -0.139 3.821 3.960 0.000 0.000 0.174 119 G C -0.170 174.733 174.900 0.004 0.000 1.025 119 G CA -0.386 44.729 45.100 0.026 0.000 0.706 119 G HN 0.348 nan 8.290 nan 0.000 0.499 120 I N 2.121 122.689 120.570 -0.003 0.000 2.353 120 I HA 0.362 4.532 4.170 0.000 0.000 0.293 120 I C -0.884 175.195 176.117 -0.064 0.000 0.992 120 I CA -2.279 58.962 61.300 -0.100 0.000 1.268 120 I CB 1.392 39.207 38.000 -0.309 0.000 1.387 120 I HN -0.003 nan 8.210 nan 0.000 0.478 121 P HA 0.000 nan 4.420 nan 0.000 0.216 121 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 121 P CB 0.000 31.683 31.700 -0.029 0.000 0.726