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 2zay_1_B DATA FIRST_RESID 8 DATA SEQUENCE WWRIMLVDTQ LPALAASISA LSQEGFDIIQ CGNAIEAVPV AVKTHPHLII DATA SEQUENCE TEANMPKISG MDLFNSLKKN PQTASIPVIA LSGRATAKEE AQLLDMGFID DATA SEQUENCE FIAKPVNAIR LSARIKRVLK LLY 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 8 W HA 0.000 nan 4.660 nan 0.000 0.303 8 W C 0.000 176.420 176.519 -0.165 0.000 1.175 8 W CA 0.000 57.243 57.345 -0.171 0.000 1.226 8 W CB 0.000 29.384 29.460 -0.126 0.000 1.126 9 W N 3.843 125.285 121.300 0.237 0.000 2.316 9 W HA 0.516 5.177 4.660 0.001 0.000 0.311 9 W C 0.995 177.783 176.519 0.449 0.000 1.217 9 W CA -0.393 57.084 57.345 0.220 0.000 1.199 9 W CB 0.792 30.399 29.460 0.245 0.000 1.202 9 W HN -0.212 nan 8.180 nan 0.000 0.528 10 R N 4.132 125.164 120.500 0.886 0.000 2.229 10 R HA 0.441 4.782 4.340 0.002 0.000 0.328 10 R C -0.669 175.858 176.300 0.380 0.000 1.009 10 R CA -0.769 55.655 56.100 0.540 0.000 0.864 10 R CB 0.994 31.528 30.300 0.390 0.000 1.085 10 R HN 0.273 nan 8.270 nan 0.000 0.453 11 I N 4.183 124.889 120.570 0.226 0.000 2.418 11 I HA 0.275 4.446 4.170 0.002 0.000 0.287 11 I C -0.066 176.092 176.117 0.068 0.000 1.008 11 I CA -0.687 60.665 61.300 0.087 0.000 1.104 11 I CB 1.585 39.535 38.000 -0.083 0.000 1.264 11 I HN 0.649 nan 8.210 nan 0.000 0.438 12 M N 7.293 126.930 119.600 0.061 0.000 2.157 12 M HA 0.504 4.986 4.480 0.002 0.000 0.354 12 M C -1.613 174.706 176.300 0.032 0.000 1.170 12 M CA -0.401 54.928 55.300 0.047 0.000 1.060 12 M CB 1.206 33.833 32.600 0.046 0.000 1.615 12 M HN 0.453 nan 8.290 nan 0.000 0.460 13 L N 5.839 127.076 121.223 0.024 0.000 2.305 13 L HA 0.587 4.928 4.340 0.002 0.000 0.284 13 L C -1.175 175.708 176.870 0.022 0.000 1.013 13 L CA -0.843 54.007 54.840 0.016 0.000 0.819 13 L CB 1.949 44.009 42.059 0.002 0.000 1.227 13 L HN 0.456 nan 8.230 nan 0.000 0.417 14 V N 2.272 122.204 119.914 0.030 0.000 2.409 14 V HA 0.610 4.731 4.120 0.002 0.000 0.291 14 V C -0.778 175.332 176.094 0.027 0.000 1.020 14 V CA -0.447 61.873 62.300 0.034 0.000 0.848 14 V CB 1.639 33.492 31.823 0.051 0.000 0.990 14 V HN 0.688 nan 8.190 nan 0.000 0.430 15 D N 2.490 122.901 120.400 0.019 0.000 2.787 15 D HA 0.119 4.760 4.640 0.002 0.000 0.215 15 D C 0.672 176.978 176.300 0.010 0.000 1.246 15 D CA 0.123 54.130 54.000 0.011 0.000 0.798 15 D CB 2.523 43.323 40.800 -0.000 0.000 1.649 15 D HN 0.576 nan 8.370 nan 0.000 0.507 16 T N 0.097 114.657 114.554 0.009 0.000 3.148 16 T HA 0.015 4.366 4.350 0.002 0.000 0.253 16 T C 0.818 175.520 174.700 0.004 0.000 1.134 16 T CA 0.556 62.661 62.100 0.008 0.000 1.051 16 T CB 0.090 68.963 68.868 0.010 0.000 0.959 16 T HN 0.344 nan 8.240 nan 0.000 0.525 17 Q N 0.287 120.087 119.800 0.001 0.000 2.506 17 Q HA 0.406 4.747 4.340 0.002 0.000 0.380 17 Q C 0.770 176.767 176.000 -0.005 0.000 0.867 17 Q CA -0.228 55.573 55.803 -0.003 0.000 1.093 17 Q CB 0.043 28.778 28.738 -0.006 0.000 1.388 17 Q HN 0.441 nan 8.270 nan 0.000 0.400 18 L N 0.344 121.566 121.223 -0.002 0.000 2.131 18 L HA -0.094 4.247 4.340 0.002 0.000 0.210 18 L C -0.872 175.996 176.870 -0.003 0.000 1.092 18 L CA 1.040 55.879 54.840 -0.002 0.000 0.759 18 L CB -0.995 41.065 42.059 0.002 0.000 0.903 18 L HN 0.353 nan 8.230 nan 0.000 0.435 19 P HA -0.192 nan 4.420 nan 0.000 0.216 19 P C 1.394 178.691 177.300 -0.005 0.000 1.150 19 P CA 1.640 64.738 63.100 -0.002 0.000 0.837 19 P CB -0.000 31.699 31.700 -0.002 0.000 0.786 20 A N -1.192 121.623 122.820 -0.007 0.000 2.121 20 A HA -0.081 4.240 4.320 0.002 0.000 0.218 20 A C 1.817 179.392 177.584 -0.014 0.000 1.154 20 A CA 1.162 53.193 52.037 -0.011 0.000 0.679 20 A CB -1.250 17.742 19.000 -0.013 0.000 0.795 20 A HN 0.194 nan 8.150 nan 0.000 0.458 21 L N -1.771 119.444 121.223 -0.013 0.000 2.693 21 L HA 0.212 4.553 4.340 0.002 0.000 0.235 21 L C 2.485 179.350 176.870 -0.010 0.000 1.127 21 L CA 0.379 55.210 54.840 -0.016 0.000 0.914 21 L CB -0.132 41.915 42.059 -0.020 0.000 1.193 21 L HN 0.311 nan 8.230 nan 0.000 0.502 22 A N 1.159 123.975 122.820 -0.006 0.000 1.927 22 A HA -0.296 4.025 4.320 0.002 0.000 0.220 22 A C 2.537 180.121 177.584 -0.000 0.000 1.185 22 A CA 2.287 54.323 52.037 -0.002 0.000 0.639 22 A CB -0.482 18.517 19.000 -0.001 0.000 0.820 22 A HN 0.417 nan 8.150 nan 0.000 0.451 23 A N -1.036 121.782 122.820 -0.003 0.000 1.930 23 A HA -0.007 4.314 4.320 0.002 0.000 0.217 23 A C 2.431 180.016 177.584 0.001 0.000 1.175 23 A CA 1.970 54.007 52.037 -0.001 0.000 0.627 23 A CB -0.710 18.288 19.000 -0.003 0.000 0.815 23 A HN 0.479 nan 8.150 nan 0.000 0.443 24 S N -0.086 115.612 115.700 -0.003 0.000 2.371 24 S HA -0.047 4.425 4.470 0.002 0.000 0.224 24 S C 1.785 176.389 174.600 0.007 0.000 1.029 24 S CA 1.262 59.460 58.200 -0.003 0.000 0.978 24 S CB -0.454 62.736 63.200 -0.017 0.000 0.833 24 S HN 0.550 nan 8.310 nan 0.000 0.466 25 I N 1.561 122.134 120.570 0.005 0.000 2.208 25 I HA -0.185 3.986 4.170 0.002 0.000 0.245 25 I C 2.391 178.524 176.117 0.027 0.000 1.097 25 I CA 0.965 62.274 61.300 0.014 0.000 1.363 25 I CB -0.515 37.491 38.000 0.010 0.000 1.051 25 I HN 0.215 nan 8.210 nan 0.000 0.413 26 S N 0.817 116.528 115.700 0.019 0.000 2.368 26 S HA -0.164 4.307 4.470 0.002 0.000 0.225 26 S C 2.288 176.905 174.600 0.028 0.000 1.030 26 S CA 1.338 59.549 58.200 0.019 0.000 0.999 26 S CB -0.385 62.821 63.200 0.010 0.000 0.844 26 S HN 0.551 nan 8.310 nan 0.000 0.459 27 A N 1.641 124.479 122.820 0.030 0.000 1.877 27 A HA -0.038 4.283 4.320 0.002 0.000 0.216 27 A C 2.133 179.764 177.584 0.079 0.000 1.186 27 A CA 1.264 53.325 52.037 0.040 0.000 0.620 27 A CB -0.810 18.210 19.000 0.033 0.000 0.822 27 A HN 0.452 nan 8.150 nan 0.000 0.443 28 L N -0.457 120.831 121.223 0.108 0.000 2.083 28 L HA -0.157 4.184 4.340 0.002 0.000 0.209 28 L C 2.859 179.874 176.870 0.241 0.000 1.083 28 L CA 1.438 56.421 54.840 0.238 0.000 0.752 28 L CB -0.524 41.633 42.059 0.163 0.000 0.899 28 L HN 0.339 nan 8.230 nan 0.000 0.433 29 S N -0.617 115.158 115.700 0.125 0.000 2.356 29 S HA -0.275 4.196 4.470 0.002 0.000 0.223 29 S C 1.915 176.528 174.600 0.022 0.000 1.032 29 S CA 1.346 59.589 58.200 0.072 0.000 1.005 29 S CB -0.261 62.960 63.200 0.034 0.000 0.867 29 S HN 0.420 nan 8.310 nan 0.000 0.449 30 Q N 0.895 120.707 119.800 0.019 0.000 2.181 30 Q HA -0.172 4.169 4.340 0.002 0.000 0.205 30 Q C 2.012 177.995 176.000 -0.027 0.000 0.980 30 Q CA 1.440 57.238 55.803 -0.007 0.000 0.862 30 Q CB -0.104 28.635 28.738 0.001 0.000 0.905 30 Q HN 0.631 nan 8.270 nan 0.000 0.429 31 E N -1.706 118.487 120.200 -0.012 0.000 2.347 31 E HA -0.084 4.268 4.350 0.002 0.000 0.196 31 E C 0.726 177.198 176.600 -0.212 0.000 1.008 31 E CA 0.766 57.120 56.400 -0.078 0.000 0.852 31 E CB 0.119 29.811 29.700 -0.013 0.000 0.783 31 E HN 0.579 nan 8.360 nan 0.000 0.505 32 G N -0.557 108.131 108.800 -0.186 0.000 2.205 32 G HA2 -0.189 3.772 3.960 0.002 0.000 0.180 32 G HA3 -0.189 3.772 3.960 0.002 0.000 0.180 32 G C -0.144 174.611 174.900 -0.241 0.000 1.004 32 G CA -0.211 44.744 45.100 -0.241 0.000 0.670 32 G HN 0.110 nan 8.290 nan 0.000 0.496 33 F N 1.876 121.829 119.950 0.006 0.000 2.429 33 F HA 0.503 5.031 4.527 0.002 0.000 0.348 33 F C 0.633 176.424 175.800 -0.015 0.000 1.109 33 F CA -0.981 57.043 58.000 0.041 0.000 1.232 33 F CB 0.959 39.992 39.000 0.054 0.000 1.157 33 F HN -0.047 nan 8.300 nan 0.000 0.564 34 D N 3.947 124.482 120.400 0.225 0.000 2.411 34 D HA 0.169 4.810 4.640 0.002 0.000 0.225 34 D C -0.612 175.786 176.300 0.163 0.000 1.156 34 D CA -0.237 53.818 54.000 0.091 0.000 0.874 34 D CB 0.217 41.066 40.800 0.082 0.000 1.034 34 D HN 0.119 nan 8.370 nan 0.000 0.502 35 I N 5.291 125.927 120.570 0.111 0.000 2.325 35 I HA 0.259 4.430 4.170 0.002 0.000 0.291 35 I C 0.636 176.796 176.117 0.070 0.000 1.019 35 I CA -0.608 60.744 61.300 0.087 0.000 1.302 35 I CB 0.920 38.957 38.000 0.062 0.000 1.401 35 I HN 0.267 nan 8.210 nan 0.000 0.485 36 I N 6.618 127.230 120.570 0.070 0.000 2.328 36 I HA 0.250 4.421 4.170 0.002 0.000 0.287 36 I C 0.182 176.322 176.117 0.038 0.000 1.012 36 I CA -0.505 60.830 61.300 0.058 0.000 1.195 36 I CB 0.849 38.887 38.000 0.065 0.000 1.350 36 I HN 0.479 nan 8.210 nan 0.000 0.464 37 Q N 5.021 124.839 119.800 0.030 0.000 2.230 37 Q HA 0.495 4.836 4.340 0.002 0.000 0.253 37 Q C -0.962 175.050 176.000 0.019 0.000 0.919 37 Q CA -0.534 55.282 55.803 0.022 0.000 0.908 37 Q CB 2.816 31.564 28.738 0.018 0.000 1.245 37 Q HN 0.652 nan 8.270 nan 0.000 0.437 38 C N 1.440 120.751 119.300 0.018 0.000 2.505 38 C HA 0.583 5.044 4.460 0.002 0.000 0.342 38 C C 1.107 176.107 174.990 0.016 0.000 1.121 38 C CA -0.336 58.691 59.018 0.016 0.000 1.306 38 C CB 0.111 27.861 27.740 0.017 0.000 1.897 38 C HN 1.058 nan 8.230 nan 0.000 0.446 39 G N 3.754 112.561 108.800 0.013 0.000 3.042 39 G HA2 0.202 4.163 3.960 0.002 0.000 0.212 39 G HA3 0.202 4.163 3.960 0.002 0.000 0.212 39 G C 0.058 174.965 174.900 0.013 0.000 1.166 39 G CA 0.113 45.220 45.100 0.012 0.000 0.767 39 G HN 0.970 nan 8.290 nan 0.000 0.546 40 N N -2.051 116.658 118.700 0.015 0.000 2.369 40 N HA 0.509 5.250 4.740 0.002 0.000 0.287 40 N C 0.703 176.223 175.510 0.018 0.000 1.067 40 N CA -0.068 52.991 53.050 0.016 0.000 0.888 40 N CB 1.514 40.008 38.487 0.012 0.000 1.616 40 N HN -0.111 nan 8.380 nan 0.000 0.482 41 A N 2.361 125.195 122.820 0.023 0.000 1.948 41 A HA -0.166 4.155 4.320 0.002 0.000 0.220 41 A C 1.668 179.264 177.584 0.020 0.000 1.177 41 A CA 1.442 53.495 52.037 0.027 0.000 0.636 41 A CB -1.039 17.981 19.000 0.034 0.000 0.815 41 A HN 0.797 nan 8.150 nan 0.000 0.449 42 I N -0.666 119.914 120.570 0.015 0.000 2.335 42 I HA -0.261 3.910 4.170 0.002 0.000 0.251 42 I C 2.122 178.242 176.117 0.006 0.000 1.129 42 I CA 1.715 63.022 61.300 0.010 0.000 1.402 42 I CB -0.418 37.587 38.000 0.009 0.000 1.069 42 I HN 0.446 nan 8.210 nan 0.000 0.424 43 E N 0.622 120.826 120.200 0.006 0.000 2.452 43 E HA 0.100 4.451 4.350 0.002 0.000 0.197 43 E C 2.233 178.832 176.600 -0.002 0.000 1.022 43 E CA 0.521 56.922 56.400 0.001 0.000 0.890 43 E CB 0.127 29.829 29.700 0.003 0.000 0.918 43 E HN 0.434 nan 8.360 nan 0.000 0.496 44 A N 1.270 124.093 122.820 0.005 0.000 1.869 44 A HA -0.222 4.099 4.320 0.002 0.000 0.218 44 A C 2.457 180.034 177.584 -0.010 0.000 1.203 44 A CA 1.707 53.746 52.037 0.005 0.000 0.638 44 A CB -0.902 18.109 19.000 0.018 0.000 0.831 44 A HN 0.133 nan 8.150 nan 0.000 0.450 45 V N 0.338 120.243 119.914 -0.014 0.000 2.295 45 V HA -0.155 3.966 4.120 0.002 0.000 0.246 45 V C -0.056 176.013 176.094 -0.041 0.000 1.049 45 V CA 2.408 64.691 62.300 -0.030 0.000 1.024 45 V CB -1.681 30.125 31.823 -0.028 0.000 0.648 45 V HN 0.377 nan 8.190 nan 0.000 0.447 46 P HA -0.114 nan 4.420 nan 0.000 0.215 46 P C 1.932 179.199 177.300 -0.054 0.000 1.153 46 P CA 1.310 64.387 63.100 -0.039 0.000 0.853 46 P CB -0.069 31.617 31.700 -0.024 0.000 0.788 47 V N -0.050 119.838 119.914 -0.043 0.000 2.358 47 V HA -0.225 3.896 4.120 0.002 0.000 0.246 47 V C 2.436 178.483 176.094 -0.079 0.000 1.047 47 V CA 2.177 64.450 62.300 -0.046 0.000 1.035 47 V CB -1.702 30.110 31.823 -0.020 0.000 0.658 47 V HN 0.097 nan 8.190 nan 0.000 0.452 48 A N -0.176 122.599 122.820 -0.076 0.000 1.902 48 A HA -0.145 4.176 4.320 0.002 0.000 0.217 48 A C 2.350 179.808 177.584 -0.210 0.000 1.181 48 A CA 1.937 53.915 52.037 -0.099 0.000 0.623 48 A CB -0.639 18.326 19.000 -0.059 0.000 0.818 48 A HN 0.343 nan 8.150 nan 0.000 0.443 49 V N 0.923 120.720 119.914 -0.195 0.000 2.515 49 V HA -0.254 3.867 4.120 0.002 0.000 0.250 49 V C 2.467 178.272 176.094 -0.482 0.000 1.058 49 V CA 2.349 64.488 62.300 -0.267 0.000 1.064 49 V CB -0.718 31.033 31.823 -0.120 0.000 0.675 49 V HN 0.891 nan 8.190 nan 0.000 0.461 50 K N 0.738 120.943 120.400 -0.325 0.000 2.323 50 K HA -0.014 4.307 4.320 0.002 0.000 0.197 50 K C 1.699 178.145 176.600 -0.257 0.000 1.043 50 K CA 1.209 57.343 56.287 -0.255 0.000 0.997 50 K CB -0.190 32.251 32.500 -0.098 0.000 0.807 50 K HN 0.515 nan 8.250 nan 0.000 0.497 51 T N -2.784 111.612 114.554 -0.262 0.000 3.001 51 T HA 0.063 4.414 4.350 0.002 0.000 0.251 51 T C -0.026 174.647 174.700 -0.044 0.000 1.040 51 T CA -0.410 61.636 62.100 -0.089 0.000 0.985 51 T CB -0.444 68.416 68.868 -0.013 0.000 1.011 51 T HN 0.328 nan 8.240 nan 0.000 0.509 52 H N 2.259 121.312 119.070 -0.029 0.000 2.592 52 H HA -0.071 4.486 4.556 0.002 0.000 0.323 52 H C -2.394 172.872 175.328 -0.102 0.000 1.117 52 H CA 0.622 56.633 56.048 -0.061 0.000 1.120 52 H CB -1.826 27.885 29.762 -0.086 0.000 1.561 52 H HN 0.481 nan 8.280 nan 0.000 0.409 53 P HA -0.013 nan 4.420 nan 0.000 0.269 53 P C 0.706 178.033 177.300 0.045 0.000 1.209 53 P CA 0.263 63.388 63.100 0.042 0.000 0.776 53 P CB 0.653 32.398 31.700 0.074 0.000 0.876 54 H N 0.804 120.006 119.070 0.221 0.000 2.502 54 H HA 0.247 4.805 4.556 0.003 0.000 0.283 54 H C 0.722 176.218 175.328 0.279 0.000 1.015 54 H CA 0.611 56.822 56.048 0.271 0.000 1.298 54 H CB 0.128 30.009 29.762 0.198 0.000 1.411 54 H HN 0.226 nan 8.280 nan 0.000 0.556 55 L N 0.120 121.506 121.223 0.272 0.000 2.545 55 L HA 0.424 4.765 4.340 0.002 0.000 0.258 55 L C -1.799 175.136 176.870 0.108 0.000 0.942 55 L CA -0.760 54.185 54.840 0.175 0.000 0.855 55 L CB 2.019 44.144 42.059 0.111 0.000 1.374 55 L HN -0.061 nan 8.230 nan 0.000 0.411 56 I N 4.648 125.277 120.570 0.097 0.000 2.474 56 I HA 0.479 4.650 4.170 0.002 0.000 0.294 56 I C -0.758 175.418 176.117 0.099 0.000 1.005 56 I CA -0.515 60.835 61.300 0.085 0.000 1.113 56 I CB 2.061 40.110 38.000 0.081 0.000 1.289 56 I HN 0.424 nan 8.210 nan 0.000 0.436 57 I N 4.595 125.209 120.570 0.072 0.000 2.418 57 I HA 0.409 4.580 4.170 0.002 0.000 0.287 57 I C -0.256 175.908 176.117 0.079 0.000 1.008 57 I CA -0.279 61.061 61.300 0.067 0.000 1.104 57 I CB 2.080 40.080 38.000 -0.000 0.000 1.264 57 I HN 0.482 nan 8.210 nan 0.000 0.438 58 T N 3.836 118.464 114.554 0.123 0.000 2.909 58 T HA 0.278 4.629 4.350 0.002 0.000 0.299 58 T C -0.790 173.947 174.700 0.061 0.000 1.073 58 T CA -0.556 61.613 62.100 0.115 0.000 0.999 58 T CB 1.650 70.636 68.868 0.198 0.000 1.098 58 T HN 0.602 nan 8.240 nan 0.000 0.477 59 E N 2.749 122.969 120.200 0.033 0.000 2.351 59 E HA 0.480 4.831 4.350 0.002 0.000 0.266 59 E C 0.929 177.537 176.600 0.014 0.000 1.031 59 E CA 0.387 56.785 56.400 -0.003 0.000 0.911 59 E CB 0.768 30.468 29.700 0.001 0.000 0.986 59 E HN 0.667 nan 8.360 nan 0.000 0.446 60 A N 4.665 127.461 122.820 -0.040 0.000 2.015 60 A HA -0.148 4.173 4.320 0.002 0.000 0.219 60 A C 1.016 178.608 177.584 0.013 0.000 1.163 60 A CA 1.442 53.451 52.037 -0.046 0.000 0.646 60 A CB -0.359 18.554 19.000 -0.144 0.000 0.806 60 A HN 0.778 nan 8.150 nan 0.000 0.448 61 N N -0.651 118.056 118.700 0.013 0.000 2.380 61 N HA 0.309 5.050 4.740 0.002 0.000 0.255 61 N C -0.286 175.240 175.510 0.027 0.000 1.158 61 N CA -0.227 52.836 53.050 0.021 0.000 0.878 61 N CB 0.278 38.772 38.487 0.012 0.000 1.138 61 N HN 0.429 nan 8.380 nan 0.000 0.509 62 M N 1.560 121.183 119.600 0.038 0.000 2.228 62 M HA 0.232 4.714 4.480 0.002 0.000 0.326 62 M C -1.883 174.440 176.300 0.039 0.000 1.122 62 M CA -1.503 53.819 55.300 0.036 0.000 1.161 62 M CB 0.161 32.788 32.600 0.043 0.000 1.437 62 M HN -0.043 nan 8.290 nan 0.000 0.465 63 P HA 0.040 nan 4.420 nan 0.000 0.266 63 P C -1.113 176.209 177.300 0.037 0.000 1.195 63 P CA 0.152 63.270 63.100 0.030 0.000 0.768 63 P CB 0.331 32.044 31.700 0.023 0.000 0.838 64 K N 2.330 122.753 120.400 0.038 0.000 2.202 64 K HA 0.304 4.625 4.320 0.002 0.000 0.264 64 K C 0.172 176.792 176.600 0.033 0.000 1.010 64 K CA -0.662 55.651 56.287 0.043 0.000 0.940 64 K CB 0.325 32.851 32.500 0.044 0.000 0.983 64 K HN 0.354 nan 8.250 nan 0.000 0.475 65 I N 1.574 122.164 120.570 0.033 0.000 2.291 65 I HA -0.037 4.134 4.170 0.002 0.000 0.290 65 I C 0.426 176.556 176.117 0.022 0.000 1.050 65 I CA 0.207 61.521 61.300 0.024 0.000 1.245 65 I CB 0.449 38.462 38.000 0.021 0.000 1.405 65 I HN 0.737 nan 8.210 nan 0.000 0.478 66 S N 3.626 119.338 115.700 0.019 0.000 3.631 66 S HA -0.178 4.293 4.470 0.002 0.000 0.366 66 S C 1.022 175.633 174.600 0.020 0.000 0.993 66 S CA 0.548 58.758 58.200 0.017 0.000 1.167 66 S CB -2.215 60.992 63.200 0.013 0.000 0.909 66 S HN 2.154 nan 8.310 nan 0.000 0.478 67 G N -0.267 108.547 108.800 0.024 0.000 2.143 67 G HA2 -0.310 3.651 3.960 0.002 0.000 0.248 67 G HA3 -0.310 3.651 3.960 0.002 0.000 0.248 67 G C -0.189 174.733 174.900 0.035 0.000 0.991 67 G CA 0.666 45.782 45.100 0.027 0.000 0.689 67 G HN 1.525 nan 8.290 nan 0.000 0.522 68 M N 0.708 120.332 119.600 0.040 0.000 2.395 68 M HA 0.543 5.024 4.480 0.002 0.000 0.307 68 M C -0.950 175.392 176.300 0.069 0.000 1.091 68 M CA -0.792 54.539 55.300 0.051 0.000 0.919 68 M CB 1.186 33.809 32.600 0.038 0.000 1.662 68 M HN 0.035 nan 8.290 nan 0.000 0.440 69 D N 2.679 123.139 120.400 0.100 0.000 2.368 69 D HA 0.080 4.721 4.640 0.002 0.000 0.240 69 D C 0.879 177.261 176.300 0.137 0.000 1.169 69 D CA -0.307 53.779 54.000 0.143 0.000 0.906 69 D CB 0.794 41.723 40.800 0.215 0.000 1.187 69 D HN 0.554 nan 8.370 nan 0.000 0.435 70 L N 1.398 122.715 121.223 0.157 0.000 2.046 70 L HA -0.067 4.274 4.340 0.002 0.000 0.208 70 L C 1.698 178.624 176.870 0.094 0.000 1.077 70 L CA 1.537 56.446 54.840 0.115 0.000 0.747 70 L CB -0.714 41.424 42.059 0.132 0.000 0.896 70 L HN 0.550 nan 8.230 nan 0.000 0.432 71 F N 0.854 120.812 119.950 0.014 0.000 2.091 71 F HA -0.313 4.215 4.527 0.002 0.000 0.299 71 F C 2.185 177.917 175.800 -0.113 0.000 1.103 71 F CA 2.460 60.369 58.000 -0.151 0.000 1.228 71 F CB -0.511 38.269 39.000 -0.367 0.000 0.984 71 F HN 0.315 nan 8.300 nan 0.000 0.477 72 N N -0.880 117.865 118.700 0.074 0.000 2.188 72 N HA -0.158 4.583 4.740 0.002 0.000 0.184 72 N C 1.864 177.324 175.510 -0.083 0.000 1.018 72 N CA 1.169 54.214 53.050 -0.008 0.000 0.858 72 N CB -0.189 38.356 38.487 0.097 0.000 0.989 72 N HN 0.167 nan 8.380 nan 0.000 0.426 73 S N 0.955 116.628 115.700 -0.045 0.000 2.368 73 S HA -0.053 4.418 4.470 0.002 0.000 0.225 73 S C 1.886 176.429 174.600 -0.096 0.000 1.030 73 S CA 0.823 58.993 58.200 -0.049 0.000 0.999 73 S CB -0.240 62.950 63.200 -0.017 0.000 0.844 73 S HN 0.252 nan 8.310 nan 0.000 0.459 74 L N 0.983 122.114 121.223 -0.153 0.000 2.191 74 L HA -0.062 4.279 4.340 0.002 0.000 0.212 74 L C 2.275 179.018 176.870 -0.211 0.000 1.103 74 L CA 0.880 55.611 54.840 -0.183 0.000 0.769 74 L CB -0.321 41.596 42.059 -0.238 0.000 0.908 74 L HN 0.134 nan 8.230 nan 0.000 0.438 75 K N 0.398 120.638 120.400 -0.267 0.000 2.365 75 K HA -0.076 4.245 4.320 0.002 0.000 0.199 75 K C 1.700 178.227 176.600 -0.122 0.000 1.045 75 K CA 0.820 56.972 56.287 -0.224 0.000 0.962 75 K CB 0.049 32.398 32.500 -0.252 0.000 0.759 75 K HN 0.348 nan 8.250 nan 0.000 0.469 76 K N 0.527 120.870 120.400 -0.095 0.000 2.459 76 K HA 0.010 4.332 4.320 0.002 0.000 0.193 76 K C 0.594 177.165 176.600 -0.048 0.000 1.030 76 K CA 0.029 56.281 56.287 -0.058 0.000 1.026 76 K CB 0.198 32.672 32.500 -0.043 0.000 0.809 76 K HN -0.028 nan 8.250 nan 0.000 0.504 77 N N 0.622 119.288 118.700 -0.057 0.000 2.407 77 N HA 0.146 4.888 4.740 0.002 0.000 0.277 77 N C -2.455 173.033 175.510 -0.036 0.000 0.995 77 N CA -2.080 50.946 53.050 -0.039 0.000 0.903 77 N CB 1.864 40.329 38.487 -0.037 0.000 1.218 77 N HN -0.272 nan 8.380 nan 0.000 0.487 78 P HA -0.139 nan 4.420 nan 0.000 0.218 78 P C 1.071 178.369 177.300 -0.003 0.000 1.146 78 P CA 1.184 64.274 63.100 -0.017 0.000 0.813 78 P CB 0.498 32.192 31.700 -0.010 0.000 0.778 79 Q N -1.290 118.519 119.800 0.015 0.000 2.119 79 Q HA -0.072 4.269 4.340 0.002 0.000 0.201 79 Q C 1.862 177.893 176.000 0.051 0.000 0.972 79 Q CA 2.106 57.944 55.803 0.057 0.000 0.847 79 Q CB -1.100 27.702 28.738 0.106 0.000 0.903 79 Q HN 0.401 nan 8.270 nan 0.000 0.433 80 T N -3.894 110.661 114.554 0.001 0.000 3.010 80 T HA 0.405 4.756 4.350 0.002 0.000 0.257 80 T C 1.762 176.418 174.700 -0.072 0.000 1.020 80 T CA 0.441 62.527 62.100 -0.024 0.000 0.938 80 T CB 0.219 69.057 68.868 -0.050 0.000 1.049 80 T HN 0.131 nan 8.240 nan 0.000 0.522 81 A N 1.746 124.518 122.820 -0.081 0.000 2.076 81 A HA 0.021 4.342 4.320 0.002 0.000 0.220 81 A C 2.306 179.819 177.584 -0.117 0.000 1.160 81 A CA 1.646 53.609 52.037 -0.123 0.000 0.653 81 A CB -0.724 18.220 19.000 -0.093 0.000 0.801 81 A HN 0.507 nan 8.150 nan 0.000 0.455 82 S N -0.974 114.686 115.700 -0.066 0.000 2.539 82 S HA 0.331 4.802 4.470 0.002 0.000 0.221 82 S C 0.368 174.952 174.600 -0.026 0.000 0.987 82 S CA -0.506 57.663 58.200 -0.050 0.000 0.929 82 S CB -0.082 63.096 63.200 -0.037 0.000 0.832 82 S HN 0.463 nan 8.310 nan 0.000 0.492 83 I N 4.752 125.315 120.570 -0.012 0.000 2.598 83 I HA 0.118 4.289 4.170 0.002 0.000 0.284 83 I C -2.014 174.126 176.117 0.037 0.000 1.140 83 I CA -1.847 59.483 61.300 0.049 0.000 1.420 83 I CB 0.481 38.514 38.000 0.056 0.000 1.387 83 I HN -0.002 nan 8.210 nan 0.000 0.553 84 P HA 0.109 nan 4.420 nan 0.000 0.269 84 P C -0.867 176.505 177.300 0.120 0.000 1.209 84 P CA -0.044 63.115 63.100 0.098 0.000 0.776 84 P CB 1.165 32.931 31.700 0.111 0.000 0.876 85 V N 4.319 124.331 119.914 0.163 0.000 2.531 85 V HA 0.389 4.510 4.120 0.002 0.000 0.301 85 V C 0.440 176.749 176.094 0.358 0.000 1.034 85 V CA -0.652 61.783 62.300 0.224 0.000 0.865 85 V CB 1.841 33.788 31.823 0.206 0.000 0.995 85 V HN 0.421 nan 8.190 nan 0.000 0.424 86 I N 3.554 124.308 120.570 0.308 0.000 2.392 86 I HA 0.706 4.878 4.170 0.002 0.000 0.295 86 I C 0.501 176.769 176.117 0.250 0.000 0.985 86 I CA -0.446 61.008 61.300 0.256 0.000 1.221 86 I CB 1.859 39.910 38.000 0.085 0.000 1.366 86 I HN 0.731 nan 8.210 nan 0.000 0.467 87 A N 6.938 129.795 122.820 0.061 0.000 2.306 87 A HA 0.761 5.082 4.320 0.002 0.000 0.314 87 A C -0.985 176.416 177.584 -0.304 0.000 1.164 87 A CA -0.398 51.476 52.037 -0.272 0.000 0.822 87 A CB 0.895 19.351 19.000 -0.907 0.000 1.130 87 A HN 0.517 nan 8.150 nan 0.000 0.496 88 L N 1.252 122.319 121.223 -0.259 0.000 2.346 88 L HA 0.764 5.105 4.340 0.002 0.000 0.274 88 L C 0.219 176.947 176.870 -0.237 0.000 1.007 88 L CA 0.244 54.899 54.840 -0.309 0.000 0.818 88 L CB 1.930 43.886 42.059 -0.172 0.000 1.284 88 L HN 0.741 nan 8.230 nan 0.000 0.424 89 S N 0.733 116.272 115.700 -0.268 0.000 2.543 89 S HA 0.615 5.086 4.470 0.002 0.000 0.271 89 S C 0.494 175.074 174.600 -0.035 0.000 1.148 89 S CA -0.019 58.146 58.200 -0.059 0.000 0.914 89 S CB 1.473 64.782 63.200 0.182 0.000 1.096 89 S HN 0.783 nan 8.310 nan 0.000 0.471 90 G N 2.482 111.279 108.800 -0.006 0.000 2.838 90 G HA2 0.089 4.050 3.960 0.002 0.000 0.210 90 G HA3 0.089 4.050 3.960 0.002 0.000 0.210 90 G C 1.121 176.035 174.900 0.023 0.000 1.153 90 G CA -0.068 45.031 45.100 -0.002 0.000 0.778 90 G HN 0.680 nan 8.290 nan 0.000 0.539 91 R N 0.292 120.819 120.500 0.045 0.000 2.055 91 R HA 0.383 4.724 4.340 0.002 0.000 0.221 91 R C 1.575 177.917 176.300 0.072 0.000 1.154 91 R CA 0.596 56.721 56.100 0.042 0.000 0.975 91 R CB -0.339 29.978 30.300 0.028 0.000 0.869 91 R HN 0.268 nan 8.270 nan 0.000 0.437 92 A N 1.906 124.818 122.820 0.154 0.000 2.312 92 A HA -0.167 4.154 4.320 0.002 0.000 0.286 92 A C 0.283 177.903 177.584 0.060 0.000 1.425 92 A CA 1.009 53.194 52.037 0.248 0.000 0.748 92 A CB -2.029 17.162 19.000 0.319 0.000 1.126 92 A HN 0.545 nan 8.150 nan 0.000 0.368 93 T N -2.548 111.983 114.554 -0.039 0.000 2.902 93 T HA 0.775 5.126 4.350 0.002 0.000 0.283 93 T C 1.470 176.089 174.700 -0.136 0.000 1.009 93 T CA 0.135 62.197 62.100 -0.064 0.000 1.051 93 T CB 1.812 70.646 68.868 -0.057 0.000 0.999 93 T HN 1.774 nan 8.240 nan 0.000 0.474 94 A N 1.867 124.624 122.820 -0.105 0.000 1.927 94 A HA -0.169 4.153 4.320 0.002 0.000 0.220 94 A C 2.313 179.801 177.584 -0.161 0.000 1.185 94 A CA 2.173 54.133 52.037 -0.128 0.000 0.639 94 A CB -0.942 18.011 19.000 -0.078 0.000 0.820 94 A HN 0.966 nan 8.150 nan 0.000 0.451 95 K N -0.689 119.635 120.400 -0.126 0.000 2.057 95 K HA -0.182 4.139 4.320 0.002 0.000 0.207 95 K C 2.173 178.675 176.600 -0.163 0.000 1.049 95 K CA 1.549 57.764 56.287 -0.120 0.000 0.931 95 K CB -0.167 32.284 32.500 -0.082 0.000 0.714 95 K HN 0.665 nan 8.250 nan 0.000 0.440 96 E N 0.691 120.776 120.200 -0.192 0.000 2.051 96 E HA -0.252 4.099 4.350 0.002 0.000 0.192 96 E C 1.908 178.265 176.600 -0.406 0.000 0.991 96 E CA 1.312 57.573 56.400 -0.232 0.000 0.799 96 E CB 0.044 29.631 29.700 -0.188 0.000 0.748 96 E HN 0.337 nan 8.360 nan 0.000 0.449 97 E N -0.026 119.792 120.200 -0.637 0.000 2.058 97 E HA -0.245 4.106 4.350 0.002 0.000 0.194 97 E C 1.951 178.268 176.600 -0.470 0.000 0.997 97 E CA 1.250 57.070 56.400 -0.965 0.000 0.801 97 E CB -0.177 28.959 29.700 -0.941 0.000 0.746 97 E HN 0.317 nan 8.360 nan 0.000 0.450 98 A N 1.041 123.684 122.820 -0.296 0.000 1.908 98 A HA -0.271 4.050 4.320 0.002 0.000 0.218 98 A C 2.172 179.672 177.584 -0.139 0.000 1.181 98 A CA 1.794 53.728 52.037 -0.173 0.000 0.627 98 A CB -0.695 18.231 19.000 -0.125 0.000 0.818 98 A HN 0.447 nan 8.150 nan 0.000 0.445 99 Q N -0.323 119.388 119.800 -0.149 0.000 2.050 99 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 99 Q C 2.067 178.013 176.000 -0.091 0.000 0.980 99 Q CA 1.674 57.416 55.803 -0.102 0.000 0.840 99 Q CB -0.225 28.456 28.738 -0.094 0.000 0.898 99 Q HN 0.697 nan 8.270 nan 0.000 0.424 100 L N 0.389 121.525 121.223 -0.145 0.000 2.046 100 L HA -0.210 4.131 4.340 0.002 0.000 0.208 100 L C 2.538 179.415 176.870 0.012 0.000 1.077 100 L CA 0.849 55.626 54.840 -0.106 0.000 0.747 100 L CB -0.424 41.440 42.059 -0.326 0.000 0.896 100 L HN 0.276 nan 8.230 nan 0.000 0.432 101 L N -0.530 120.666 121.223 -0.046 0.000 2.046 101 L HA -0.222 4.119 4.340 0.002 0.000 0.208 101 L C 2.273 179.137 176.870 -0.009 0.000 1.077 101 L CA 1.082 55.926 54.840 0.007 0.000 0.747 101 L CB -0.675 41.372 42.059 -0.019 0.000 0.896 101 L HN 0.285 nan 8.230 nan 0.000 0.432 102 D N -0.149 120.231 120.400 -0.032 0.000 2.149 102 D HA -0.208 4.434 4.640 0.002 0.000 0.198 102 D C 2.298 178.582 176.300 -0.028 0.000 0.990 102 D CA 1.288 55.273 54.000 -0.025 0.000 0.839 102 D CB -0.112 40.670 40.800 -0.030 0.000 0.948 102 D HN 0.294 nan 8.370 nan 0.000 0.460 103 M N -1.009 118.561 119.600 -0.051 0.000 2.202 103 M HA -0.081 4.400 4.480 0.002 0.000 0.262 103 M C 1.440 177.618 176.300 -0.204 0.000 1.063 103 M CA 1.804 57.039 55.300 -0.108 0.000 1.097 103 M CB 0.157 32.667 32.600 -0.150 0.000 1.382 103 M HN 0.271 nan 8.290 nan 0.000 0.413 104 G N -1.285 107.388 108.800 -0.212 0.000 2.425 104 G HA2 -0.145 3.816 3.960 0.002 0.000 0.177 104 G HA3 -0.145 3.816 3.960 0.002 0.000 0.177 104 G C -0.075 174.724 174.900 -0.167 0.000 0.999 104 G CA -0.784 44.251 45.100 -0.109 0.000 0.723 104 G HN 0.259 nan 8.290 nan 0.000 0.491 105 F N 0.809 120.503 119.950 -0.427 0.000 2.607 105 F HA 0.340 4.868 4.527 0.002 0.000 0.374 105 F C 1.827 177.625 175.800 -0.002 0.000 1.104 105 F CA 0.667 58.568 58.000 -0.164 0.000 1.296 105 F CB 0.810 39.711 39.000 -0.166 0.000 1.085 105 F HN 0.050 nan 8.300 nan 0.000 0.584 106 I N 0.877 121.585 120.570 0.230 0.000 2.928 106 I HA -0.066 4.105 4.170 0.002 0.000 0.266 106 I C 0.238 176.439 176.117 0.140 0.000 1.234 106 I CA 1.052 62.443 61.300 0.152 0.000 1.483 106 I CB -0.063 38.011 38.000 0.123 0.000 1.097 106 I HN 0.558 nan 8.210 nan 0.000 0.455 107 D N -1.417 119.091 120.400 0.181 0.000 2.671 107 D HA 0.248 4.889 4.640 0.002 0.000 0.273 107 D C -1.808 174.597 176.300 0.175 0.000 1.264 107 D CA -0.388 53.698 54.000 0.143 0.000 0.788 107 D CB 2.025 42.874 40.800 0.081 0.000 1.324 107 D HN -0.123 nan 8.370 nan 0.000 0.424 108 F N 1.502 121.436 119.950 -0.027 0.000 2.574 108 F HA 0.669 5.197 4.527 0.002 0.000 0.313 108 F C -1.595 174.167 175.800 -0.063 0.000 1.130 108 F CA -0.516 57.434 58.000 -0.084 0.000 0.936 108 F CB 1.069 40.002 39.000 -0.112 0.000 1.219 108 F HN 0.231 nan 8.300 nan 0.000 0.445 109 I N 5.364 125.358 120.570 -0.959 0.000 2.499 109 I HA 0.586 4.757 4.170 0.002 0.000 0.288 109 I C -0.528 175.032 176.117 -0.928 0.000 1.048 109 I CA -1.025 59.868 61.300 -0.678 0.000 1.062 109 I CB 1.962 39.758 38.000 -0.340 0.000 1.238 109 I HN 0.809 nan 8.210 nan 0.000 0.426 110 A N 6.501 128.983 122.820 -0.564 0.000 2.331 110 A HA 0.528 4.850 4.320 0.002 0.000 0.283 110 A C -0.168 177.305 177.584 -0.184 0.000 1.142 110 A CA -0.464 51.385 52.037 -0.314 0.000 0.812 110 A CB 0.423 19.418 19.000 -0.009 0.000 1.074 110 A HN 0.702 nan 8.150 nan 0.000 0.497 111 K N 2.416 122.732 120.400 -0.140 0.000 2.154 111 K HA 0.386 4.707 4.320 0.002 0.000 0.264 111 K C -2.167 174.403 176.600 -0.051 0.000 1.008 111 K CA -1.341 54.891 56.287 -0.091 0.000 0.937 111 K CB 0.354 32.809 32.500 -0.075 0.000 1.002 111 K HN 0.615 nan 8.250 nan 0.000 0.469 112 P HA 0.029 nan 4.420 nan 0.000 0.271 112 P C -0.602 176.666 177.300 -0.055 0.000 1.216 112 P CA -0.301 62.773 63.100 -0.043 0.000 0.776 112 P CB 0.638 32.321 31.700 -0.028 0.000 0.881 113 V N 4.029 123.907 119.914 -0.060 0.000 2.530 113 V HA 0.112 4.233 4.120 0.002 0.000 0.282 113 V C 1.002 177.069 176.094 -0.046 0.000 1.048 113 V CA -0.375 61.885 62.300 -0.066 0.000 0.997 113 V CB 0.497 32.277 31.823 -0.072 0.000 0.987 113 V HN 0.666 nan 8.190 nan 0.000 0.477 114 N N 3.678 122.352 118.700 -0.044 0.000 2.422 114 N HA 0.298 5.039 4.740 0.002 0.000 0.266 114 N C 0.867 176.362 175.510 -0.026 0.000 1.007 114 N CA 0.205 53.237 53.050 -0.029 0.000 0.941 114 N CB 2.053 40.525 38.487 -0.024 0.000 1.115 114 N HN 0.697 nan 8.380 nan 0.000 0.492 115 A N 5.134 127.944 122.820 -0.017 0.000 1.917 115 A HA -0.156 4.165 4.320 0.002 0.000 0.219 115 A C 2.071 179.655 177.584 -0.000 0.000 1.182 115 A CA 1.214 53.246 52.037 -0.008 0.000 0.633 115 A CB -0.479 18.522 19.000 0.002 0.000 0.819 115 A HN 0.822 nan 8.150 nan 0.000 0.448 116 I N -1.466 119.104 120.570 0.000 0.000 2.252 116 I HA -0.233 3.938 4.170 0.002 0.000 0.245 116 I C 2.728 178.845 176.117 0.000 0.000 1.102 116 I CA 1.679 62.982 61.300 0.006 0.000 1.385 116 I CB -0.346 37.656 38.000 0.004 0.000 1.064 116 I HN 0.346 nan 8.210 nan 0.000 0.414 117 R N 0.854 121.347 120.500 -0.011 0.000 2.066 117 R HA -0.196 4.145 4.340 0.002 0.000 0.232 117 R C 2.368 178.651 176.300 -0.028 0.000 1.131 117 R CA 1.446 57.536 56.100 -0.018 0.000 0.955 117 R CB -0.285 29.999 30.300 -0.026 0.000 0.851 117 R HN 0.179 nan 8.270 nan 0.000 0.432 118 L N 0.404 121.604 121.223 -0.038 0.000 2.012 118 L HA -0.179 4.162 4.340 0.002 0.000 0.210 118 L C 2.317 179.152 176.870 -0.058 0.000 1.073 118 L CA 2.301 57.106 54.840 -0.058 0.000 0.748 118 L CB -0.939 41.082 42.059 -0.063 0.000 0.891 118 L HN 0.195 nan 8.230 nan 0.000 0.431 119 S N -0.925 114.763 115.700 -0.019 0.000 2.370 119 S HA -0.204 4.267 4.470 0.002 0.000 0.226 119 S C 2.134 176.747 174.600 0.021 0.000 1.033 119 S CA 1.382 59.598 58.200 0.027 0.000 1.011 119 S CB -0.507 62.753 63.200 0.099 0.000 0.852 119 S HN 0.649 nan 8.310 nan 0.000 0.457 120 A N 1.971 124.797 122.820 0.010 0.000 1.930 120 A HA -0.012 4.309 4.320 0.002 0.000 0.217 120 A C 2.286 179.862 177.584 -0.014 0.000 1.175 120 A CA 1.025 53.066 52.037 0.006 0.000 0.627 120 A CB -0.523 18.480 19.000 0.005 0.000 0.815 120 A HN 0.476 nan 8.150 nan 0.000 0.443 121 R N -0.353 120.129 120.500 -0.030 0.000 2.075 121 R HA -0.009 4.333 4.340 0.002 0.000 0.232 121 R C 2.001 178.265 176.300 -0.059 0.000 1.126 121 R CA 1.299 57.377 56.100 -0.037 0.000 0.963 121 R CB -0.737 29.537 30.300 -0.044 0.000 0.858 121 R HN 0.637 nan 8.270 nan 0.000 0.435 122 I N 0.972 121.481 120.570 -0.101 0.000 2.179 122 I HA -0.280 3.891 4.170 0.002 0.000 0.242 122 I C 2.209 178.235 176.117 -0.151 0.000 1.088 122 I CA 1.464 62.660 61.300 -0.173 0.000 1.357 122 I CB -0.216 37.570 38.000 -0.356 0.000 1.051 122 I HN 0.117 nan 8.210 nan 0.000 0.409 123 K N 0.230 120.580 120.400 -0.084 0.000 2.148 123 K HA -0.181 4.140 4.320 0.002 0.000 0.204 123 K C 2.226 178.787 176.600 -0.065 0.000 1.050 123 K CA 0.888 57.132 56.287 -0.072 0.000 0.942 123 K CB -0.188 32.318 32.500 0.009 0.000 0.724 123 K HN 0.237 nan 8.250 nan 0.000 0.446 124 R N 1.079 121.556 120.500 -0.038 0.000 2.073 124 R HA -0.137 4.204 4.340 0.002 0.000 0.234 124 R C 2.027 178.318 176.300 -0.015 0.000 1.134 124 R CA 1.424 57.514 56.100 -0.017 0.000 0.952 124 R CB -0.227 30.070 30.300 -0.006 0.000 0.850 124 R HN -0.025 nan 8.270 nan 0.000 0.433 125 V N 1.502 121.403 119.914 -0.022 0.000 2.358 125 V HA -0.230 3.891 4.120 0.002 0.000 0.246 125 V C 2.422 178.524 176.094 0.014 0.000 1.047 125 V CA 1.631 63.932 62.300 0.003 0.000 1.035 125 V CB -0.387 31.444 31.823 0.013 0.000 0.658 125 V HN 0.340 nan 8.190 nan 0.000 0.452 126 L N -0.492 120.695 121.223 -0.060 0.000 2.083 126 L HA -0.210 4.132 4.340 0.002 0.000 0.209 126 L C 2.577 179.457 176.870 0.016 0.000 1.083 126 L CA 1.710 56.495 54.840 -0.091 0.000 0.752 126 L CB -0.636 41.054 42.059 -0.614 0.000 0.899 126 L HN 0.296 nan 8.230 nan 0.000 0.433 127 K N 0.063 120.451 120.400 -0.020 0.000 2.097 127 K HA -0.118 4.203 4.320 0.002 0.000 0.205 127 K C 2.086 178.721 176.600 0.059 0.000 1.050 127 K CA 1.068 57.377 56.287 0.037 0.000 0.938 127 K CB -0.107 32.405 32.500 0.019 0.000 0.718 127 K HN 0.268 nan 8.250 nan 0.000 0.442 128 L N 0.468 121.715 121.223 0.040 0.000 2.109 128 L HA -0.123 4.218 4.340 0.002 0.000 0.207 128 L C 1.985 178.866 176.870 0.018 0.000 1.086 128 L CA 0.615 55.472 54.840 0.029 0.000 0.760 128 L CB -0.160 41.911 42.059 0.020 0.000 0.910 128 L HN 0.167 nan 8.230 nan 0.000 0.437 129 L N -2.031 119.200 121.223 0.014 0.000 2.408 129 L HA 0.115 4.457 4.340 0.002 0.000 0.215 129 L C 0.678 177.418 176.870 -0.216 0.000 1.081 129 L CA 0.815 55.587 54.840 -0.113 0.000 0.840 129 L CB -0.526 41.422 42.059 -0.186 0.000 1.002 129 L HN 0.106 nan 8.230 nan 0.000 0.468 130 Y N 0.000 120.358 120.300 0.097 0.000 2.660 130 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 130 Y CA 0.000 58.205 58.100 0.175 0.000 1.940 130 Y CB 0.000 38.667 38.460 0.345 0.000 1.050 130 Y HN 0.000 nan 8.280 nan 0.000 0.758