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 2uyp_1_C DATA FIRST_RESID 2 DATA SEQUENCE KKIIETQRAP GAIGPYVQGV DLGSMVFTSG QIPVXPQTGE IPADVQDQAR DATA SEQUENCE LSLENVKAIV VAAGLSVGDI IKMTVFITDL NDFATINEVY KQFFDEHQAT DATA SEQUENCE YPTRSCVQVA RLPKDVKLEI EAIAVRS 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 0.000 176.622 176.600 0.037 0.000 0.988 2 K CA 0.000 56.310 56.287 0.038 0.000 0.838 2 K CB 0.000 32.517 32.500 0.028 0.000 1.064 3 K N 2.306 122.731 120.400 0.041 0.000 2.276 3 K HA 0.375 4.698 4.320 0.006 0.000 0.283 3 K C 0.211 176.838 176.600 0.044 0.000 1.044 3 K CA -0.319 55.990 56.287 0.037 0.000 0.944 3 K CB 0.315 32.835 32.500 0.034 0.000 1.012 3 K HN 0.396 nan 8.250 nan 0.000 0.472 4 I N 4.217 124.810 120.570 0.038 0.000 2.638 4 I HA 0.299 4.473 4.170 0.006 0.000 0.286 4 I C 0.430 176.573 176.117 0.043 0.000 1.088 4 I CA -0.313 61.013 61.300 0.043 0.000 1.397 4 I CB 0.887 38.907 38.000 0.034 0.000 1.414 4 I HN 0.549 nan 8.210 nan 0.000 0.566 5 I N 3.970 124.571 120.570 0.052 0.000 2.404 5 I HA 0.298 4.472 4.170 0.006 0.000 0.293 5 I C -0.269 175.876 176.117 0.047 0.000 0.992 5 I CA -0.336 60.993 61.300 0.048 0.000 1.149 5 I CB 1.872 39.905 38.000 0.055 0.000 1.315 5 I HN 0.418 nan 8.210 nan 0.000 0.446 6 E N 3.659 123.881 120.200 0.036 0.000 2.278 6 E HA 0.606 4.960 4.350 0.006 0.000 0.272 6 E C -1.364 175.253 176.600 0.028 0.000 0.890 6 E CA -0.614 55.805 56.400 0.031 0.000 0.770 6 E CB 2.483 32.195 29.700 0.021 0.000 1.212 6 E HN 0.731 nan 8.360 nan 0.000 0.415 7 T N 2.296 116.867 114.554 0.030 0.000 2.894 7 T HA 0.307 4.661 4.350 0.006 0.000 0.309 7 T C -0.149 174.566 174.700 0.025 0.000 1.208 7 T CA -0.416 61.700 62.100 0.026 0.000 1.016 7 T CB 2.011 70.896 68.868 0.029 0.000 1.192 7 T HN 0.466 nan 8.240 nan 0.000 0.491 8 Q N 1.522 121.334 119.800 0.021 0.000 2.319 8 Q HA 0.215 4.559 4.340 0.006 0.000 0.202 8 Q C 1.693 177.706 176.000 0.022 0.000 0.896 8 Q CA -0.142 55.673 55.803 0.019 0.000 0.942 8 Q CB 0.458 29.205 28.738 0.015 0.000 1.083 8 Q HN 0.471 nan 8.270 nan 0.000 0.510 9 R N 0.402 120.917 120.500 0.024 0.000 2.299 9 R HA 0.183 4.527 4.340 0.006 0.000 0.197 9 R C 0.200 176.518 176.300 0.029 0.000 0.971 9 R CA 0.229 56.345 56.100 0.026 0.000 1.030 9 R CB 0.505 30.821 30.300 0.026 0.000 0.932 9 R HN 0.023 nan 8.270 nan 0.000 0.477 10 A N 1.386 124.225 122.820 0.033 0.000 2.380 10 A HA 0.594 4.918 4.320 0.006 0.000 0.315 10 A C -2.590 175.020 177.584 0.044 0.000 1.101 10 A CA -1.857 50.203 52.037 0.038 0.000 0.771 10 A CB 1.369 20.396 19.000 0.045 0.000 1.287 10 A HN -0.145 nan 8.150 nan 0.000 0.436 11 P HA 0.242 nan 4.420 nan 0.000 0.269 11 P C 0.561 177.897 177.300 0.059 0.000 1.209 11 P CA 0.375 63.506 63.100 0.051 0.000 0.776 11 P CB 0.561 32.297 31.700 0.060 0.000 0.876 12 G N 1.715 110.536 108.800 0.036 0.000 2.614 12 G HA2 0.344 4.307 3.960 0.006 0.000 0.239 12 G HA3 0.344 4.307 3.960 0.006 0.000 0.239 12 G C -0.204 174.700 174.900 0.006 0.000 1.240 12 G CA -0.217 44.891 45.100 0.014 0.000 0.842 12 G HN 0.636 nan 8.290 nan 0.000 0.584 13 A N 1.159 123.928 122.820 -0.085 0.000 2.537 13 A HA 0.217 4.541 4.320 0.006 0.000 0.260 13 A C 1.248 178.703 177.584 -0.215 0.000 1.082 13 A CA -0.005 51.845 52.037 -0.311 0.000 0.765 13 A CB -0.383 18.263 19.000 -0.589 0.000 1.019 13 A HN 1.262 nan 8.150 nan 0.000 0.507 14 I N 1.247 121.783 120.570 -0.058 0.000 3.648 14 I HA 0.534 4.707 4.170 0.006 0.000 0.305 14 I C 0.514 176.612 176.117 -0.031 0.000 1.345 14 I CA 0.469 61.771 61.300 0.004 0.000 1.325 14 I CB -0.910 37.152 38.000 0.104 0.000 1.188 14 I HN 0.681 nan 8.210 nan 0.000 0.460 15 G N 2.788 111.429 108.800 -0.266 0.000 2.337 15 G HA2 0.169 4.132 3.960 0.006 0.000 0.298 15 G HA3 0.169 4.132 3.960 0.006 0.000 0.298 15 G C -3.279 171.387 174.900 -0.389 0.000 1.335 15 G CA -0.702 44.279 45.100 -0.199 0.000 0.875 15 G HN 0.014 nan 8.290 nan 0.000 0.579 16 P HA 0.361 nan 4.420 nan 0.000 0.237 16 P C -1.289 176.035 177.300 0.041 0.000 1.788 16 P CA 0.128 63.187 63.100 -0.068 0.000 1.061 16 P CB -1.052 30.648 31.700 0.000 0.000 1.967 17 Y N -0.474 119.828 120.300 0.003 0.000 2.581 17 Y HA 0.582 5.135 4.550 0.005 0.000 0.337 17 Y C -0.643 175.264 175.900 0.012 0.000 1.108 17 Y CA -2.118 55.986 58.100 0.006 0.000 1.033 17 Y CB 0.730 39.195 38.460 0.009 0.000 1.318 17 Y HN -0.026 nan 8.280 nan 0.000 0.459 18 V N 0.541 120.573 119.914 0.197 0.000 2.743 18 V HA 0.384 4.508 4.120 0.006 0.000 0.301 18 V C 0.892 177.145 176.094 0.264 0.000 1.057 18 V CA -0.526 61.862 62.300 0.148 0.000 1.006 18 V CB 1.725 33.601 31.823 0.087 0.000 1.024 18 V HN 1.076 nan 8.190 nan 0.000 0.473 19 Q N 2.625 122.543 119.800 0.196 0.000 2.096 19 Q HA 0.160 4.504 4.340 0.006 0.000 0.204 19 Q C 0.969 177.053 176.000 0.140 0.000 0.982 19 Q CA 1.753 57.666 55.803 0.183 0.000 0.850 19 Q CB 0.035 28.846 28.738 0.122 0.000 0.901 19 Q HN 1.067 nan 8.270 nan 0.000 0.422 20 G N -1.148 107.724 108.800 0.120 0.000 2.677 20 G HA2 0.487 4.451 3.960 0.006 0.000 0.291 20 G HA3 0.487 4.451 3.960 0.006 0.000 0.291 20 G C -2.182 172.786 174.900 0.113 0.000 1.435 20 G CA -0.491 44.680 45.100 0.118 0.000 0.826 20 G HN -0.005 nan 8.290 nan 0.000 0.491 21 V N 0.261 120.258 119.914 0.137 0.000 2.709 21 V HA 0.715 4.839 4.120 0.006 0.000 0.308 21 V C -1.687 174.493 176.094 0.144 0.000 1.062 21 V CA -0.793 61.581 62.300 0.122 0.000 0.901 21 V CB 2.144 34.030 31.823 0.106 0.000 1.003 21 V HN 0.777 nan 8.190 nan 0.000 0.425 22 D N 4.808 125.270 120.400 0.104 0.000 2.440 22 D HA 0.385 5.028 4.640 0.006 0.000 0.239 22 D C 0.484 176.836 176.300 0.087 0.000 1.084 22 D CA -0.235 53.819 54.000 0.090 0.000 0.843 22 D CB 1.705 42.540 40.800 0.059 0.000 1.097 22 D HN 0.498 nan 8.370 nan 0.000 0.531 23 L N 2.756 124.043 121.223 0.107 0.000 2.585 23 L HA 0.313 4.656 4.340 0.006 0.000 0.226 23 L C 1.776 178.687 176.870 0.067 0.000 1.113 23 L CA 0.406 55.305 54.840 0.098 0.000 0.876 23 L CB -0.010 42.138 42.059 0.148 0.000 1.072 23 L HN 0.738 nan 8.230 nan 0.000 0.468 24 G N 0.357 109.189 108.800 0.054 0.000 3.400 24 G HA2 -0.375 3.589 3.960 0.006 0.000 0.209 24 G HA3 -0.375 3.589 3.960 0.006 0.000 0.209 24 G C 1.148 176.066 174.900 0.031 0.000 1.411 24 G CA 0.455 45.577 45.100 0.037 0.000 0.917 24 G HN 0.341 nan 8.290 nan 0.000 0.570 25 S N 0.728 116.450 115.700 0.036 0.000 2.446 25 S HA 0.500 4.974 4.470 0.006 0.000 0.225 25 S C 1.089 175.698 174.600 0.014 0.000 1.016 25 S CA 1.581 59.796 58.200 0.025 0.000 0.943 25 S CB -0.111 63.107 63.200 0.031 0.000 0.786 25 S HN 1.767 nan 8.310 nan 0.000 0.508 26 M N -0.477 119.138 119.600 0.025 0.000 2.644 26 M HA 0.713 5.197 4.480 0.006 0.000 0.273 26 M C -2.431 173.867 176.300 -0.003 0.000 1.253 26 M CA -0.953 54.334 55.300 -0.022 0.000 0.852 26 M CB 2.159 34.719 32.600 -0.065 0.000 1.708 26 M HN -0.169 nan 8.290 nan 0.000 0.471 27 V N 2.329 122.184 119.914 -0.098 0.000 2.531 27 V HA 0.585 4.709 4.120 0.006 0.000 0.301 27 V C -1.454 174.545 176.094 -0.158 0.000 1.034 27 V CA -0.311 61.972 62.300 -0.029 0.000 0.865 27 V CB 1.897 33.714 31.823 -0.010 0.000 0.995 27 V HN 0.742 nan 8.190 nan 0.000 0.424 28 F N 2.651 122.621 119.950 0.034 0.000 2.436 28 F HA 0.617 5.147 4.527 0.005 0.000 0.340 28 F C 0.784 176.607 175.800 0.039 0.000 1.113 28 F CA -0.423 57.599 58.000 0.037 0.000 1.022 28 F CB 2.119 41.140 39.000 0.036 0.000 1.128 28 F HN 0.532 nan 8.300 nan 0.000 0.466 29 T N -0.163 114.499 114.554 0.181 0.000 2.929 29 T HA 0.534 4.888 4.350 0.006 0.000 0.284 29 T C 0.225 175.002 174.700 0.128 0.000 1.014 29 T CA -0.774 61.405 62.100 0.132 0.000 1.051 29 T CB 1.281 70.196 68.868 0.078 0.000 1.028 29 T HN 0.450 nan 8.240 nan 0.000 0.485 30 S N 0.833 116.582 115.700 0.082 0.000 2.589 30 S HA 0.468 4.942 4.470 0.006 0.000 0.265 30 S C 1.056 175.654 174.600 -0.004 0.000 1.342 30 S CA -0.210 57.986 58.200 -0.006 0.000 1.005 30 S CB 0.040 63.174 63.200 -0.111 0.000 0.909 30 S HN 1.097 nan 8.310 nan 0.000 0.555 31 G N 1.604 110.381 108.800 -0.038 0.000 2.313 31 G HA2 0.229 4.193 3.960 0.006 0.000 0.250 31 G HA3 0.229 4.193 3.960 0.006 0.000 0.250 31 G C -0.441 174.447 174.900 -0.020 0.000 1.281 31 G CA -0.350 44.760 45.100 0.017 0.000 0.917 31 G HN 0.450 nan 8.290 nan 0.000 0.501 32 Q N 1.005 120.820 119.800 0.025 0.000 2.257 32 Q HA 0.416 4.760 4.340 0.006 0.000 0.255 32 Q C 0.548 176.563 176.000 0.026 0.000 0.920 32 Q CA -0.412 55.402 55.803 0.019 0.000 0.927 32 Q CB 2.096 30.842 28.738 0.014 0.000 1.229 32 Q HN 0.711 nan 8.270 nan 0.000 0.433 33 I N -0.764 119.820 120.570 0.024 0.000 2.707 33 I HA 0.515 4.689 4.170 0.006 0.000 0.309 33 I C -2.023 174.108 176.117 0.023 0.000 1.001 33 I CA -2.836 58.479 61.300 0.026 0.000 1.129 33 I CB 1.826 39.840 38.000 0.024 0.000 1.308 33 I HN 0.245 nan 8.210 nan 0.000 0.466 34 P HA 0.117 nan 4.420 nan 0.000 0.232 34 P C -0.142 177.170 177.300 0.020 0.000 1.738 34 P CA 0.203 63.313 63.100 0.016 0.000 0.948 34 P CB -0.089 31.621 31.700 0.017 0.000 1.943 38 Q N 0.854 120.664 119.800 0.017 0.000 1.969 38 Q HA -0.006 4.338 4.340 0.006 0.000 0.198 38 Q C 2.061 178.068 176.000 0.013 0.000 0.978 38 Q CA 2.858 58.669 55.803 0.014 0.000 0.830 38 Q CB -1.784 26.962 28.738 0.013 0.000 0.896 38 Q HN 0.607 nan 8.270 nan 0.000 0.431 39 T N -4.767 109.796 114.554 0.013 0.000 3.054 39 T HA 0.387 4.741 4.350 0.006 0.000 0.259 39 T C 1.783 176.490 174.700 0.013 0.000 1.092 39 T CA 1.272 63.380 62.100 0.012 0.000 1.121 39 T CB 0.145 69.020 68.868 0.012 0.000 0.912 39 T HN 1.758 nan 8.240 nan 0.000 0.489 40 G N 0.599 109.409 108.800 0.015 0.000 2.148 40 G HA2 -0.054 3.910 3.960 0.006 0.000 0.254 40 G HA3 -0.054 3.910 3.960 0.006 0.000 0.254 40 G C -0.001 174.909 174.900 0.017 0.000 0.981 40 G CA 0.566 45.676 45.100 0.017 0.000 0.670 40 G HN 1.157 nan 8.290 nan 0.000 0.528 41 E N -0.274 119.935 120.200 0.016 0.000 2.242 41 E HA 0.787 5.141 4.350 0.006 0.000 0.275 41 E C 0.121 176.731 176.600 0.017 0.000 1.002 41 E CA -0.427 55.982 56.400 0.015 0.000 0.841 41 E CB 1.106 30.814 29.700 0.013 0.000 1.109 41 E HN 0.793 nan 8.360 nan 0.000 0.394 42 I N 2.836 123.416 120.570 0.016 0.000 2.339 42 I HA 0.354 4.528 4.170 0.006 0.000 0.290 42 I C -2.063 174.063 176.117 0.016 0.000 0.994 42 I CA -1.941 59.369 61.300 0.017 0.000 1.191 42 I CB 1.758 39.769 38.000 0.017 0.000 1.343 42 I HN 0.460 nan 8.210 nan 0.000 0.458 43 P HA 0.185 nan 4.420 nan 0.000 0.271 43 P C 0.388 177.698 177.300 0.016 0.000 1.218 43 P CA -0.335 62.774 63.100 0.016 0.000 0.780 43 P CB 1.203 32.913 31.700 0.017 0.000 0.901 44 A N 2.097 124.926 122.820 0.015 0.000 1.872 44 A HA -0.082 4.242 4.320 0.006 0.000 0.214 44 A C 1.067 178.661 177.584 0.017 0.000 1.187 44 A CA 1.079 53.126 52.037 0.015 0.000 0.614 44 A CB -0.718 18.291 19.000 0.013 0.000 0.826 44 A HN 0.631 nan 8.150 nan 0.000 0.442 45 D N -0.350 120.061 120.400 0.018 0.000 2.345 45 D HA 0.191 4.835 4.640 0.006 0.000 0.247 45 D C 1.007 177.321 176.300 0.022 0.000 1.108 45 D CA 0.039 54.050 54.000 0.019 0.000 0.894 45 D CB 1.754 42.566 40.800 0.019 0.000 1.203 45 D HN -0.016 nan 8.370 nan 0.000 0.430 46 V N 3.753 123.682 119.914 0.025 0.000 2.515 46 V HA -0.276 3.848 4.120 0.006 0.000 0.250 46 V C 2.589 178.701 176.094 0.029 0.000 1.058 46 V CA 2.795 65.113 62.300 0.029 0.000 1.064 46 V CB -0.234 31.610 31.823 0.035 0.000 0.675 46 V HN 0.760 nan 8.190 nan 0.000 0.461 47 Q N -0.748 119.068 119.800 0.027 0.000 2.112 47 Q HA -0.339 4.005 4.340 0.006 0.000 0.206 47 Q C 1.909 177.926 176.000 0.028 0.000 0.987 47 Q CA 2.427 58.246 55.803 0.028 0.000 0.858 47 Q CB -0.773 27.980 28.738 0.026 0.000 0.905 47 Q HN 0.800 nan 8.270 nan 0.000 0.420 48 D N -0.501 119.913 120.400 0.024 0.000 2.162 48 D HA -0.080 4.564 4.640 0.006 0.000 0.205 48 D C 2.166 178.476 176.300 0.018 0.000 0.964 48 D CA 1.091 55.104 54.000 0.022 0.000 0.847 48 D CB -0.176 40.636 40.800 0.021 0.000 0.988 48 D HN 0.679 nan 8.370 nan 0.000 0.480 49 Q N 0.788 120.599 119.800 0.019 0.000 2.077 49 Q HA -0.145 4.199 4.340 0.006 0.000 0.206 49 Q C 2.216 178.223 176.000 0.010 0.000 0.989 49 Q CA 1.575 57.389 55.803 0.017 0.000 0.853 49 Q CB -0.153 28.599 28.738 0.024 0.000 0.907 49 Q HN 0.194 nan 8.270 nan 0.000 0.418 50 A N 1.121 123.950 122.820 0.016 0.000 1.898 50 A HA -0.205 4.119 4.320 0.006 0.000 0.216 50 A C 2.081 179.643 177.584 -0.037 0.000 1.181 50 A CA 1.557 53.600 52.037 0.010 0.000 0.620 50 A CB -0.441 18.582 19.000 0.038 0.000 0.819 50 A HN 0.139 nan 8.150 nan 0.000 0.442 51 R N -0.452 120.038 120.500 -0.017 0.000 2.083 51 R HA -0.129 4.215 4.340 0.006 0.000 0.237 51 R C 1.888 178.154 176.300 -0.056 0.000 1.137 51 R CA 1.835 57.919 56.100 -0.026 0.000 0.951 51 R CB -0.949 29.370 30.300 0.031 0.000 0.851 51 R HN 0.424 nan 8.270 nan 0.000 0.434 52 L N 0.131 121.338 121.223 -0.027 0.000 2.017 52 L HA -0.076 4.268 4.340 0.006 0.000 0.208 52 L C 1.963 178.804 176.870 -0.049 0.000 1.073 52 L CA 2.043 56.869 54.840 -0.022 0.000 0.745 52 L CB -0.795 41.265 42.059 0.000 0.000 0.894 52 L HN 0.206 nan 8.230 nan 0.000 0.432 53 S N -0.367 115.301 115.700 -0.053 0.000 2.374 53 S HA -0.214 4.259 4.470 0.006 0.000 0.227 53 S C 1.969 176.482 174.600 -0.144 0.000 1.037 53 S CA 1.819 59.982 58.200 -0.061 0.000 1.024 53 S CB -0.561 62.622 63.200 -0.028 0.000 0.861 53 S HN 0.444 nan 8.310 nan 0.000 0.456 54 L N 1.272 122.327 121.223 -0.280 0.000 2.056 54 L HA -0.069 4.275 4.340 0.006 0.000 0.207 54 L C 2.697 179.286 176.870 -0.469 0.000 1.078 54 L CA 1.003 55.474 54.840 -0.615 0.000 0.749 54 L CB -0.460 40.868 42.059 -1.218 0.000 0.901 54 L HN 0.217 nan 8.230 nan 0.000 0.433 55 E N 0.072 120.147 120.200 -0.209 0.000 2.110 55 E HA -0.175 4.179 4.350 0.006 0.000 0.193 55 E C 1.860 178.456 176.600 -0.006 0.000 0.988 55 E CA 0.885 57.288 56.400 0.004 0.000 0.804 55 E CB -0.333 29.397 29.700 0.049 0.000 0.745 55 E HN 0.482 nan 8.360 nan 0.000 0.458 56 N N 0.591 119.271 118.700 -0.034 0.000 2.142 56 N HA -0.102 4.642 4.740 0.006 0.000 0.186 56 N C 2.041 177.547 175.510 -0.006 0.000 1.023 56 N CA 0.641 53.687 53.050 -0.006 0.000 0.852 56 N CB -0.323 38.164 38.487 -0.000 0.000 0.998 56 N HN -0.006 nan 8.380 nan 0.000 0.424 57 V N 1.667 121.557 119.914 -0.041 0.000 2.295 57 V HA -0.214 3.910 4.120 0.006 0.000 0.246 57 V C 2.481 178.569 176.094 -0.010 0.000 1.049 57 V CA 1.548 63.830 62.300 -0.030 0.000 1.024 57 V CB -0.448 31.334 31.823 -0.068 0.000 0.648 57 V HN 0.355 nan 8.190 nan 0.000 0.447 58 K N 0.415 120.812 120.400 -0.004 0.000 2.032 58 K HA -0.222 4.101 4.320 0.006 0.000 0.209 58 K C 2.185 178.798 176.600 0.021 0.000 1.048 58 K CA 1.756 58.062 56.287 0.031 0.000 0.927 58 K CB -0.422 32.154 32.500 0.126 0.000 0.712 58 K HN 0.400 nan 8.250 nan 0.000 0.441 59 A N 1.127 123.964 122.820 0.028 0.000 1.917 59 A HA -0.183 4.141 4.320 0.006 0.000 0.219 59 A C 2.087 179.687 177.584 0.026 0.000 1.182 59 A CA 1.871 53.925 52.037 0.028 0.000 0.633 59 A CB -0.586 18.432 19.000 0.031 0.000 0.819 59 A HN 0.401 nan 8.150 nan 0.000 0.448 60 I N -1.000 119.587 120.570 0.028 0.000 2.500 60 I HA -0.134 4.040 4.170 0.006 0.000 0.252 60 I C 2.221 178.355 176.117 0.028 0.000 1.142 60 I CA 0.639 61.960 61.300 0.035 0.000 1.451 60 I CB -0.030 37.998 38.000 0.047 0.000 1.093 60 I HN 0.143 nan 8.210 nan 0.000 0.430 61 V N -0.138 119.787 119.914 0.018 0.000 2.407 61 V HA -0.164 3.959 4.120 0.006 0.000 0.245 61 V C 2.342 178.439 176.094 0.006 0.000 1.041 61 V CA 1.259 63.565 62.300 0.009 0.000 1.040 61 V CB -0.142 31.681 31.823 -0.001 0.000 0.671 61 V HN 0.207 nan 8.190 nan 0.000 0.455 62 V N 0.514 120.431 119.914 0.004 0.000 2.515 62 V HA -0.185 3.938 4.120 0.006 0.000 0.250 62 V C 2.656 178.757 176.094 0.012 0.000 1.058 62 V CA 1.764 64.067 62.300 0.005 0.000 1.064 62 V CB -1.020 30.807 31.823 0.006 0.000 0.675 62 V HN 0.542 nan 8.190 nan 0.000 0.461 63 A N 0.053 122.883 122.820 0.017 0.000 2.067 63 A HA 0.023 4.347 4.320 0.006 0.000 0.219 63 A C 2.254 179.850 177.584 0.021 0.000 1.158 63 A CA 1.541 53.590 52.037 0.020 0.000 0.661 63 A CB -0.479 18.535 19.000 0.024 0.000 0.801 63 A HN 0.564 nan 8.150 nan 0.000 0.452 64 A N -1.572 121.261 122.820 0.021 0.000 2.235 64 A HA 0.391 4.715 4.320 0.006 0.000 0.208 64 A C 1.741 179.334 177.584 0.015 0.000 1.172 64 A CA 1.194 53.244 52.037 0.022 0.000 0.786 64 A CB -0.935 18.080 19.000 0.025 0.000 0.804 64 A HN 1.858 nan 8.150 nan 0.000 0.479 65 G N -1.588 107.219 108.800 0.011 0.000 2.137 65 G HA2 -0.189 3.774 3.960 0.006 0.000 0.237 65 G HA3 -0.189 3.774 3.960 0.006 0.000 0.237 65 G C -0.027 174.875 174.900 0.004 0.000 1.002 65 G CA 0.470 45.575 45.100 0.008 0.000 0.702 65 G HN 0.455 nan 8.290 nan 0.000 0.515 66 L N -0.263 120.961 121.223 0.002 0.000 2.235 66 L HA 0.887 5.231 4.340 0.006 0.000 0.260 66 L C 0.848 177.712 176.870 -0.009 0.000 1.025 66 L CA -0.497 54.341 54.840 -0.003 0.000 0.836 66 L CB 1.983 44.040 42.059 -0.004 0.000 1.395 66 L HN 0.405 nan 8.230 nan 0.000 0.443 67 S N -1.587 114.104 115.700 -0.015 0.000 2.745 67 S HA 0.408 4.882 4.470 0.006 0.000 0.306 67 S C 0.559 175.129 174.600 -0.049 0.000 1.137 67 S CA -0.732 57.449 58.200 -0.032 0.000 0.900 67 S CB 1.534 64.722 63.200 -0.019 0.000 1.176 67 S HN 0.223 nan 8.310 nan 0.000 0.520 68 V N 1.198 121.036 119.914 -0.127 0.000 2.469 68 V HA -0.032 4.091 4.120 0.006 0.000 0.251 68 V C 2.531 178.645 176.094 0.033 0.000 1.064 68 V CA 2.424 64.619 62.300 -0.176 0.000 1.066 68 V CB -1.428 30.031 31.823 -0.607 0.000 0.667 68 V HN 1.048 nan 8.190 nan 0.000 0.461 69 G N -0.983 107.835 108.800 0.030 0.000 2.679 69 G HA2 -0.139 3.824 3.960 0.006 0.000 0.212 69 G HA3 -0.139 3.824 3.960 0.006 0.000 0.212 69 G C 1.030 175.961 174.900 0.050 0.000 1.137 69 G CA 0.531 45.672 45.100 0.068 0.000 0.787 69 G HN 0.521 nan 8.290 nan 0.000 0.534 70 D N 0.267 120.689 120.400 0.035 0.000 2.354 70 D HA 0.071 4.714 4.640 0.006 0.000 0.209 70 D C 1.016 177.331 176.300 0.025 0.000 1.015 70 D CA -0.118 53.893 54.000 0.018 0.000 0.867 70 D CB 0.599 41.400 40.800 0.001 0.000 0.933 70 D HN 0.293 nan 8.370 nan 0.000 0.520 71 I N 2.124 122.738 120.570 0.073 0.000 2.581 71 I HA -0.055 4.119 4.170 0.006 0.000 0.285 71 I C 1.505 177.660 176.117 0.064 0.000 1.129 71 I CA 0.024 61.381 61.300 0.095 0.000 1.397 71 I CB 0.635 38.768 38.000 0.222 0.000 1.399 71 I HN -0.102 nan 8.210 nan 0.000 0.537 72 I N 2.934 123.509 120.570 0.008 0.000 4.187 72 I HA 0.347 4.520 4.170 0.006 0.000 0.326 72 I C 0.350 176.456 176.117 -0.018 0.000 1.302 72 I CA 0.226 61.518 61.300 -0.014 0.000 1.196 72 I CB 0.199 38.181 38.000 -0.031 0.000 1.095 72 I HN 0.376 nan 8.210 nan 0.000 0.411 73 K N 1.344 121.736 120.400 -0.013 0.000 2.565 73 K HA 0.682 5.006 4.320 0.006 0.000 0.251 73 K C -1.536 175.075 176.600 0.019 0.000 0.956 73 K CA -0.437 55.846 56.287 -0.006 0.000 0.809 73 K CB 1.549 34.036 32.500 -0.021 0.000 1.267 73 K HN 0.174 nan 8.250 nan 0.000 0.438 74 M N 2.273 121.898 119.600 0.041 0.000 2.591 74 M HA 0.453 4.937 4.480 0.006 0.000 0.306 74 M C -0.776 175.511 176.300 -0.021 0.000 1.190 74 M CA -0.974 54.360 55.300 0.057 0.000 0.889 74 M CB 2.479 35.184 32.600 0.175 0.000 1.728 74 M HN 0.556 nan 8.290 nan 0.000 0.458 75 T N 1.766 116.264 114.554 -0.093 0.000 2.779 75 T HA 0.535 4.889 4.350 0.006 0.000 0.280 75 T C -0.449 174.048 174.700 -0.339 0.000 0.987 75 T CA -0.597 61.313 62.100 -0.317 0.000 0.966 75 T CB 1.524 70.050 68.868 -0.570 0.000 0.933 75 T HN 0.408 nan 8.240 nan 0.000 0.442 76 V N 4.504 124.235 119.914 -0.305 0.000 2.328 76 V HA 0.436 4.560 4.120 0.006 0.000 0.278 76 V C -0.789 175.178 176.094 -0.211 0.000 1.021 76 V CA -0.812 61.398 62.300 -0.149 0.000 0.838 76 V CB -0.066 31.735 31.823 -0.036 0.000 0.999 76 V HN 0.758 nan 8.190 nan 0.000 0.447 77 F N 6.066 126.032 119.950 0.027 0.000 2.410 77 F HA 0.687 5.217 4.527 0.005 0.000 0.349 77 F C 0.331 176.138 175.800 0.011 0.000 1.117 77 F CA -0.656 57.349 58.000 0.008 0.000 1.104 77 F CB 1.291 40.291 39.000 -0.000 0.000 1.122 77 F HN 0.458 nan 8.300 nan 0.000 0.483 78 I N -0.652 120.020 120.570 0.169 0.000 2.892 78 I HA 0.567 4.741 4.170 0.006 0.000 0.306 78 I C 0.487 176.644 176.117 0.068 0.000 1.078 78 I CA -0.718 60.643 61.300 0.102 0.000 1.032 78 I CB 2.522 40.572 38.000 0.084 0.000 1.229 78 I HN 0.564 nan 8.210 nan 0.000 0.435 79 T N -1.866 112.718 114.554 0.050 0.000 3.037 79 T HA 0.203 4.557 4.350 0.006 0.000 0.251 79 T C 0.139 174.848 174.700 0.016 0.000 1.079 79 T CA 0.340 62.456 62.100 0.028 0.000 1.067 79 T CB -0.193 68.689 68.868 0.023 0.000 0.948 79 T HN 0.685 nan 8.240 nan 0.000 0.496 80 D N -0.015 120.397 120.400 0.021 0.000 2.616 80 D HA 0.325 4.969 4.640 0.006 0.000 0.238 80 D C 0.580 176.892 176.300 0.021 0.000 1.354 80 D CA -0.577 53.432 54.000 0.015 0.000 0.970 80 D CB 1.401 42.215 40.800 0.024 0.000 1.369 80 D HN 0.015 nan 8.370 nan 0.000 0.585 81 L N 2.803 124.016 121.223 -0.016 0.000 2.275 81 L HA -0.083 4.261 4.340 0.006 0.000 0.215 81 L C 1.594 178.498 176.870 0.057 0.000 1.119 81 L CA 0.421 55.241 54.840 -0.033 0.000 0.790 81 L CB -0.071 41.909 42.059 -0.131 0.000 0.919 81 L HN 0.381 nan 8.230 nan 0.000 0.443 82 N N 0.241 118.967 118.700 0.042 0.000 2.192 82 N HA -0.201 4.543 4.740 0.006 0.000 0.188 82 N C 1.131 176.691 175.510 0.082 0.000 1.013 82 N CA 1.292 54.376 53.050 0.057 0.000 0.863 82 N CB -0.279 38.229 38.487 0.035 0.000 0.990 82 N HN 0.330 nan 8.380 nan 0.000 0.430 83 D N -0.321 120.133 120.400 0.090 0.000 2.363 83 D HA -0.051 4.593 4.640 0.006 0.000 0.226 83 D C 1.471 177.852 176.300 0.135 0.000 1.020 83 D CA -0.041 54.014 54.000 0.092 0.000 0.892 83 D CB -0.252 40.596 40.800 0.079 0.000 0.900 83 D HN 0.143 nan 8.370 nan 0.000 0.531 84 F N 2.306 122.243 119.950 -0.021 0.000 2.075 84 F HA -0.161 4.368 4.527 0.003 0.000 0.297 84 F C 2.288 178.062 175.800 -0.043 0.000 1.113 84 F CA 1.282 59.259 58.000 -0.039 0.000 1.218 84 F CB -0.551 38.422 39.000 -0.045 0.000 0.984 84 F HN -0.021 nan 8.300 nan 0.000 0.472 85 A N -0.737 122.036 122.820 -0.079 0.000 1.908 85 A HA -0.208 4.116 4.320 0.006 0.000 0.218 85 A C 2.215 179.715 177.584 -0.141 0.000 1.181 85 A CA 2.425 54.356 52.037 -0.176 0.000 0.627 85 A CB -1.425 17.535 19.000 -0.066 0.000 0.818 85 A HN 0.458 nan 8.150 nan 0.000 0.445 86 T N 0.414 114.932 114.554 -0.060 0.000 2.674 86 T HA -0.111 4.242 4.350 0.006 0.000 0.265 86 T C 1.815 176.496 174.700 -0.032 0.000 1.039 86 T CA 1.537 63.620 62.100 -0.028 0.000 1.150 86 T CB -0.478 68.394 68.868 0.007 0.000 0.864 86 T HN 0.437 nan 8.240 nan 0.000 0.427 87 I N 1.805 122.357 120.570 -0.030 0.000 2.145 87 I HA -0.276 3.898 4.170 0.006 0.000 0.244 87 I C 2.433 178.510 176.117 -0.068 0.000 1.075 87 I CA 1.188 62.478 61.300 -0.017 0.000 1.332 87 I CB -0.503 37.510 38.000 0.022 0.000 1.033 87 I HN 0.187 nan 8.210 nan 0.000 0.410 88 N N 0.787 119.341 118.700 -0.244 0.000 2.223 88 N HA -0.183 4.561 4.740 0.006 0.000 0.185 88 N C 1.990 177.431 175.510 -0.115 0.000 1.016 88 N CA 1.777 54.646 53.050 -0.301 0.000 0.863 88 N CB -0.419 37.754 38.487 -0.524 0.000 0.983 88 N HN 0.573 nan 8.380 nan 0.000 0.429 89 E N 0.598 120.755 120.200 -0.071 0.000 2.072 89 E HA -0.022 4.332 4.350 0.006 0.000 0.190 89 E C 2.266 178.909 176.600 0.072 0.000 0.982 89 E CA 1.163 57.559 56.400 -0.007 0.000 0.803 89 E CB -0.836 28.856 29.700 -0.013 0.000 0.755 89 E HN 0.148 nan 8.360 nan 0.000 0.453 90 V N -0.510 119.456 119.914 0.087 0.000 2.548 90 V HA -0.147 3.977 4.120 0.006 0.000 0.249 90 V C 2.389 178.614 176.094 0.218 0.000 1.055 90 V CA 1.682 64.058 62.300 0.127 0.000 1.065 90 V CB -0.494 31.383 31.823 0.090 0.000 0.681 90 V HN 0.731 nan 8.190 nan 0.000 0.462 91 Y N 0.949 121.294 120.300 0.075 0.000 2.314 91 Y HA -0.025 4.527 4.550 0.004 0.000 0.294 91 Y C 2.487 178.578 175.900 0.319 0.000 1.119 91 Y CA 1.670 59.866 58.100 0.159 0.000 1.179 91 Y CB -0.135 38.358 38.460 0.055 0.000 1.025 91 Y HN 0.095 nan 8.280 nan 0.000 0.541 92 K N -0.141 120.513 120.400 0.425 0.000 2.002 92 K HA -0.256 4.067 4.320 0.006 0.000 0.209 92 K C 2.444 179.261 176.600 0.361 0.000 1.048 92 K CA 1.682 58.147 56.287 0.297 0.000 0.930 92 K CB -0.393 32.147 32.500 0.067 0.000 0.714 92 K HN 0.327 nan 8.250 nan 0.000 0.438 93 Q N 0.150 120.101 119.800 0.252 0.000 2.112 93 Q HA -0.224 4.120 4.340 0.006 0.000 0.206 93 Q C 1.876 178.012 176.000 0.226 0.000 0.987 93 Q CA 2.100 58.023 55.803 0.201 0.000 0.858 93 Q CB -0.774 28.049 28.738 0.141 0.000 0.905 93 Q HN 0.585 nan 8.270 nan 0.000 0.420 94 F N -0.315 119.696 119.950 0.101 0.000 2.146 94 F HA 0.032 4.565 4.527 0.010 0.000 0.298 94 F C 1.759 177.548 175.800 -0.018 0.000 1.096 94 F CA 1.686 59.687 58.000 0.002 0.000 1.275 94 F CB -0.333 38.579 39.000 -0.146 0.000 1.008 94 F HN 0.306 nan 8.300 nan 0.000 0.480 95 F N 1.026 121.110 119.950 0.224 0.000 2.146 95 F HA -0.158 4.372 4.527 0.005 0.000 0.298 95 F C 2.258 178.107 175.800 0.082 0.000 1.096 95 F CA 1.620 59.702 58.000 0.136 0.000 1.275 95 F CB -0.760 38.434 39.000 0.323 0.000 1.008 95 F HN -0.057 nan 8.300 nan 0.000 0.480 96 D N 0.026 120.604 120.400 0.296 0.000 2.144 96 D HA -0.166 4.478 4.640 0.006 0.000 0.199 96 D C 2.058 178.377 176.300 0.032 0.000 0.984 96 D CA 1.106 55.198 54.000 0.153 0.000 0.834 96 D CB -0.380 40.525 40.800 0.174 0.000 0.955 96 D HN 0.350 nan 8.370 nan 0.000 0.465 97 E N -0.624 119.563 120.200 -0.022 0.000 2.110 97 E HA -0.152 4.202 4.350 0.006 0.000 0.193 97 E C 0.847 177.255 176.600 -0.319 0.000 0.988 97 E CA 0.815 57.107 56.400 -0.180 0.000 0.804 97 E CB 0.042 29.581 29.700 -0.269 0.000 0.745 97 E HN 0.435 nan 8.360 nan 0.000 0.458 98 H N -0.152 118.767 119.070 -0.251 0.000 2.519 98 H HA 0.176 4.735 4.556 0.006 0.000 0.289 98 H C -0.408 174.839 175.328 -0.134 0.000 1.040 98 H CA -0.063 55.841 56.048 -0.240 0.000 1.165 98 H CB 0.190 29.719 29.762 -0.390 0.000 1.462 98 H HN 0.042 nan 8.280 nan 0.000 0.555 99 Q N 0.203 119.995 119.800 -0.014 0.000 2.388 99 Q HA -0.211 4.133 4.340 0.006 0.000 0.346 99 Q C -0.495 175.507 176.000 0.004 0.000 1.319 99 Q CA 0.429 56.226 55.803 -0.010 0.000 1.023 99 Q CB -1.008 27.712 28.738 -0.029 0.000 1.247 99 Q HN 0.571 nan 8.270 nan 0.000 0.411 100 A N 0.655 123.506 122.820 0.051 0.000 2.330 100 A HA 0.626 4.950 4.320 0.006 0.000 0.327 100 A C 0.477 178.065 177.584 0.006 0.000 1.155 100 A CA -0.139 51.950 52.037 0.087 0.000 0.803 100 A CB 0.950 20.081 19.000 0.219 0.000 1.208 100 A HN 0.355 nan 8.150 nan 0.000 0.477 101 T N 0.201 114.696 114.554 -0.098 0.000 2.926 101 T HA 0.381 4.735 4.350 0.006 0.000 0.307 101 T C -0.189 174.338 174.700 -0.288 0.000 1.059 101 T CA 0.038 61.967 62.100 -0.285 0.000 1.122 101 T CB -0.181 68.570 68.868 -0.195 0.000 0.972 101 T HN 0.332 nan 8.240 nan 0.000 0.545 102 Y N 2.794 123.004 120.300 -0.150 0.000 2.620 102 Y HA 0.313 4.868 4.550 0.008 0.000 0.330 102 Y C -1.552 174.160 175.900 -0.314 0.000 1.186 102 Y CA -2.246 55.627 58.100 -0.379 0.000 1.467 102 Y CB -0.866 37.474 38.460 -0.200 0.000 1.262 102 Y HN 0.557 nan 8.280 nan 0.000 0.550 103 P HA 0.069 nan 4.420 nan 0.000 0.273 103 P C -0.086 177.188 177.300 -0.043 0.000 1.250 103 P CA -0.559 62.469 63.100 -0.119 0.000 0.793 103 P CB 0.270 31.910 31.700 -0.100 0.000 1.011 104 T N -1.360 113.180 114.554 -0.023 0.000 2.855 104 T HA 0.291 4.645 4.350 0.006 0.000 0.314 104 T C 0.098 174.790 174.700 -0.014 0.000 1.077 104 T CA -0.339 61.751 62.100 -0.016 0.000 1.095 104 T CB 0.559 69.419 68.868 -0.013 0.000 0.987 104 T HN 0.552 nan 8.240 nan 0.000 0.546 105 R N 0.154 120.637 120.500 -0.028 0.000 2.594 105 R HA 0.473 4.816 4.340 0.006 0.000 0.265 105 R C -1.542 174.718 176.300 -0.066 0.000 1.070 105 R CA -0.550 55.523 56.100 -0.044 0.000 0.909 105 R CB 2.001 32.256 30.300 -0.074 0.000 1.243 105 R HN 0.808 nan 8.270 nan 0.000 0.455 106 S N 1.336 116.979 115.700 -0.095 0.000 2.568 106 S HA 0.617 5.091 4.470 0.006 0.000 0.302 106 S C -1.410 173.095 174.600 -0.159 0.000 1.082 106 S CA -0.600 57.530 58.200 -0.116 0.000 1.009 106 S CB 1.806 64.926 63.200 -0.133 0.000 1.069 106 S HN 0.616 nan 8.310 nan 0.000 0.500 107 C N 3.378 122.599 119.300 -0.131 0.000 2.505 107 C HA 0.788 5.252 4.460 0.006 0.000 0.342 107 C C -0.892 174.018 174.990 -0.135 0.000 1.121 107 C CA -0.340 58.604 59.018 -0.123 0.000 1.306 107 C CB -0.588 27.149 27.740 -0.005 0.000 1.897 107 C HN 0.826 nan 8.230 nan 0.000 0.446 108 V N 4.004 123.855 119.914 -0.106 0.000 2.876 108 V HA 0.612 4.736 4.120 0.006 0.000 0.312 108 V C -0.734 175.355 176.094 -0.008 0.000 1.085 108 V CA -0.532 61.739 62.300 -0.047 0.000 0.945 108 V CB 1.787 33.628 31.823 0.029 0.000 1.017 108 V HN 0.929 nan 8.190 nan 0.000 0.428 109 Q N 2.280 122.057 119.800 -0.039 0.000 2.322 109 Q HA 0.599 4.943 4.340 0.006 0.000 0.256 109 Q C -0.354 175.660 176.000 0.023 0.000 0.960 109 Q CA -0.508 55.286 55.803 -0.015 0.000 0.934 109 Q CB 1.653 30.357 28.738 -0.058 0.000 1.200 109 Q HN 1.089 nan 8.270 nan 0.000 0.435 110 V N 0.622 120.566 119.914 0.050 0.000 3.234 110 V HA 0.662 4.786 4.120 0.006 0.000 0.317 110 V C 0.819 176.917 176.094 0.005 0.000 1.081 110 V CA 0.222 62.541 62.300 0.031 0.000 1.037 110 V CB 0.943 32.779 31.823 0.021 0.000 1.148 110 V HN 0.863 nan 8.190 nan 0.000 0.453 111 A N 0.483 123.297 122.820 -0.010 0.000 1.897 111 A HA 0.265 4.588 4.320 0.006 0.000 0.215 111 A C 1.353 178.930 177.584 -0.011 0.000 1.181 111 A CA 1.273 53.303 52.037 -0.012 0.000 0.620 111 A CB -0.179 18.812 19.000 -0.016 0.000 0.821 111 A HN 0.895 nan 8.150 nan 0.000 0.443 112 R N -2.006 118.482 120.500 -0.020 0.000 2.664 112 R HA 0.616 4.960 4.340 0.006 0.000 0.266 112 R C -2.210 174.069 176.300 -0.036 0.000 1.046 112 R CA -0.592 55.496 56.100 -0.020 0.000 0.885 112 R CB 0.968 31.257 30.300 -0.019 0.000 1.254 112 R HN 0.276 nan 8.270 nan 0.000 0.465 113 L N 2.562 123.770 121.223 -0.026 0.000 2.354 113 L HA 0.583 4.927 4.340 0.006 0.000 0.264 113 L C -2.202 174.652 176.870 -0.026 0.000 1.008 113 L CA -2.386 52.432 54.840 -0.037 0.000 0.819 113 L CB 2.257 44.308 42.059 -0.013 0.000 1.339 113 L HN 0.505 nan 8.230 nan 0.000 0.420 114 P HA -0.055 nan 4.420 nan 0.000 0.261 114 P C -0.357 176.944 177.300 0.002 0.000 1.165 114 P CA 0.428 63.520 63.100 -0.014 0.000 0.759 114 P CB 0.209 31.901 31.700 -0.014 0.000 0.772 115 K N 1.767 122.171 120.400 0.007 0.000 3.349 115 K HA -0.270 4.053 4.320 0.006 0.000 0.310 115 K C -0.003 176.603 176.600 0.009 0.000 1.267 115 K CA 0.947 57.241 56.287 0.011 0.000 0.920 115 K CB -1.484 31.027 32.500 0.018 0.000 1.240 115 K HN 0.582 nan 8.250 nan 0.000 0.453 116 D N -1.080 119.323 120.400 0.005 0.000 2.945 116 D HA -0.153 4.491 4.640 0.006 0.000 0.225 116 D C 0.357 176.664 176.300 0.012 0.000 1.158 116 D CA 1.402 55.406 54.000 0.007 0.000 0.805 116 D CB -1.689 39.115 40.800 0.007 0.000 1.098 116 D HN 0.410 nan 8.370 nan 0.000 0.426 117 V N -2.097 117.826 119.914 0.014 0.000 3.096 117 V HA 0.110 4.234 4.120 0.006 0.000 0.306 117 V C 1.569 177.678 176.094 0.026 0.000 1.088 117 V CA 0.006 62.318 62.300 0.021 0.000 1.129 117 V CB 1.037 32.874 31.823 0.023 0.000 1.014 117 V HN -0.034 nan 8.190 nan 0.000 0.486 118 K N 2.484 122.903 120.400 0.032 0.000 2.432 118 K HA 0.358 4.682 4.320 0.006 0.000 0.196 118 K C 0.219 176.852 176.600 0.056 0.000 1.038 118 K CA 0.990 57.301 56.287 0.040 0.000 0.986 118 K CB -0.125 32.398 32.500 0.039 0.000 0.782 118 K HN 0.794 nan 8.250 nan 0.000 0.485 119 L N -2.857 118.403 121.223 0.061 0.000 2.775 119 L HA 0.480 4.824 4.340 0.006 0.000 0.263 119 L C -2.063 174.863 176.870 0.094 0.000 1.017 119 L CA -1.034 53.859 54.840 0.088 0.000 0.891 119 L CB 2.151 44.262 42.059 0.086 0.000 1.482 119 L HN -0.158 nan 8.230 nan 0.000 0.410 120 E N 1.805 122.096 120.200 0.150 0.000 2.304 120 E HA 0.625 4.978 4.350 0.006 0.000 0.277 120 E C -1.987 174.743 176.600 0.217 0.000 0.898 120 E CA -0.721 55.776 56.400 0.161 0.000 0.764 120 E CB 2.468 32.256 29.700 0.148 0.000 1.216 120 E HN 0.735 nan 8.360 nan 0.000 0.419 121 I N 4.170 124.822 120.570 0.136 0.000 2.418 121 I HA 0.283 4.457 4.170 0.006 0.000 0.287 121 I C -0.193 175.984 176.117 0.100 0.000 1.008 121 I CA -0.771 60.591 61.300 0.103 0.000 1.104 121 I CB 1.712 39.751 38.000 0.064 0.000 1.264 121 I HN 0.552 nan 8.210 nan 0.000 0.438 122 E N 6.062 126.329 120.200 0.112 0.000 2.212 122 E HA 0.872 5.225 4.350 0.006 0.000 0.270 122 E C -1.157 175.487 176.600 0.073 0.000 0.956 122 E CA -0.928 55.535 56.400 0.106 0.000 0.825 122 E CB 2.499 32.296 29.700 0.162 0.000 1.167 122 E HN 0.607 nan 8.360 nan 0.000 0.400 123 A N 2.392 125.251 122.820 0.065 0.000 2.527 123 A HA 0.729 5.053 4.320 0.006 0.000 0.293 123 A C -1.093 176.469 177.584 -0.037 0.000 1.117 123 A CA -0.952 51.104 52.037 0.032 0.000 0.723 123 A CB 1.215 20.237 19.000 0.037 0.000 1.313 123 A HN 0.619 nan 8.150 nan 0.000 0.411 124 I N 0.562 121.068 120.570 -0.107 0.000 2.512 124 I HA 0.583 4.757 4.170 0.006 0.000 0.287 124 I C 0.108 176.114 176.117 -0.184 0.000 1.069 124 I CA -0.425 60.695 61.300 -0.301 0.000 1.056 124 I CB 2.048 39.792 38.000 -0.426 0.000 1.229 124 I HN 0.782 nan 8.210 nan 0.000 0.429 125 A N 5.813 128.522 122.820 -0.184 0.000 2.337 125 A HA 0.916 5.239 4.320 0.006 0.000 0.331 125 A C -0.533 176.989 177.584 -0.104 0.000 1.137 125 A CA -0.631 51.349 52.037 -0.095 0.000 0.807 125 A CB 1.657 20.628 19.000 -0.049 0.000 1.250 125 A HN 0.557 nan 8.150 nan 0.000 0.468 126 V N 0.220 120.098 119.914 -0.060 0.000 2.667 126 V HA 0.615 4.739 4.120 0.006 0.000 0.308 126 V C 1.104 177.185 176.094 -0.021 0.000 1.048 126 V CA -0.631 61.643 62.300 -0.043 0.000 0.928 126 V CB 1.318 33.122 31.823 -0.032 0.000 1.004 126 V HN 1.046 nan 8.190 nan 0.000 0.444 127 R N 2.049 122.542 120.500 -0.012 0.000 2.062 127 R HA 0.093 4.436 4.340 0.006 0.000 0.231 127 R C 0.940 177.238 176.300 -0.003 0.000 1.136 127 R CA 1.751 57.848 56.100 -0.004 0.000 0.948 127 R CB -0.027 30.274 30.300 0.003 0.000 0.845 127 R HN 0.918 nan 8.270 nan 0.000 0.430 128 S N 0.000 115.698 115.700 -0.003 0.000 2.498 128 S HA 0.000 4.474 4.470 0.006 0.000 0.327 128 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 128 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517