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 3d7l_1_F DATA FIRST_RESID 2 DATA SEQUENCE KILLIGASGT LGSAVKERLE KKAEVITAGR HSGDVTVDIT NIDSIKKXYE DATA SEQUENCE QVGKVDAIVS ATGSATFSPL TELTPEKNAV TISSKLGGQI NLVLLGIDSL DATA SEQUENCE NDKGSFTLTT GIXXEDPIVQ GASAAXANGA VTAFAKSAAI EXPRGIRINT DATA SEQUENCE VSPNVLEESW DKLEPFFEGF LPVPAAKVAR AFEKSVFGAQ TGESYQVY 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 0.000 176.590 176.600 -0.016 0.000 0.988 2 K CA 0.000 56.288 56.287 0.002 0.000 0.838 2 K CB 0.000 32.501 32.500 0.001 0.000 1.064 3 I N 4.304 124.873 120.570 -0.002 0.000 2.466 3 I HA 0.303 4.473 4.170 0.000 0.000 0.289 3 I C -0.827 175.295 176.117 0.008 0.000 1.026 3 I CA -1.207 60.087 61.300 -0.010 0.000 1.078 3 I CB 1.734 39.732 38.000 -0.004 0.000 1.249 3 I HN 0.424 nan 8.210 nan 0.000 0.429 4 L N 7.486 128.719 121.223 0.016 0.000 2.260 4 L HA 0.462 4.802 4.340 0.000 0.000 0.289 4 L C -0.975 175.914 176.870 0.031 0.000 1.057 4 L CA -0.254 54.603 54.840 0.028 0.000 0.811 4 L CB 1.091 43.184 42.059 0.057 0.000 1.184 4 L HN 0.489 nan 8.230 nan 0.000 0.429 5 L N 6.872 128.102 121.223 0.011 0.000 2.298 5 L HA 0.592 4.932 4.340 0.000 0.000 0.284 5 L C -0.915 175.948 176.870 -0.012 0.000 1.013 5 L CA -0.053 54.787 54.840 0.000 0.000 0.824 5 L CB 1.061 43.108 42.059 -0.020 0.000 1.221 5 L HN 0.531 nan 8.230 nan 0.000 0.418 6 I N 5.681 126.250 120.570 -0.002 0.000 2.321 6 I HA 0.598 4.768 4.170 0.000 0.000 0.291 6 I C 1.057 177.162 176.117 -0.020 0.000 0.998 6 I CA 0.144 61.435 61.300 -0.016 0.000 1.227 6 I CB 1.469 39.465 38.000 -0.006 0.000 1.368 6 I HN 0.818 nan 8.210 nan 0.000 0.466 7 G N 4.210 112.991 108.800 -0.031 0.000 2.141 7 G HA2 -0.188 3.772 3.960 0.000 0.000 0.195 7 G HA3 -0.188 3.772 3.960 0.000 0.000 0.195 7 G C 0.869 175.742 174.900 -0.045 0.000 1.012 7 G CA 0.074 45.154 45.100 -0.032 0.000 0.696 7 G HN 0.871 nan 8.290 nan 0.000 0.508 8 A N 0.232 123.026 122.820 -0.043 0.000 2.070 8 A HA 0.257 4.577 4.320 0.000 0.000 0.220 8 A C 2.536 180.098 177.584 -0.037 0.000 1.159 8 A CA 2.542 54.551 52.037 -0.047 0.000 0.656 8 A CB -0.399 18.579 19.000 -0.036 0.000 0.800 8 A HN 1.774 nan 8.150 nan 0.000 0.453 9 S N -0.765 114.920 115.700 -0.025 0.000 2.528 9 S HA 0.316 4.786 4.470 0.000 0.000 0.219 9 S C 1.202 175.792 174.600 -0.015 0.000 0.985 9 S CA 0.328 58.519 58.200 -0.015 0.000 0.914 9 S CB -0.604 62.594 63.200 -0.002 0.000 0.776 9 S HN 0.654 nan 8.310 nan 0.000 0.526 10 G N 1.061 109.849 108.800 -0.021 0.000 2.667 10 G HA2 0.342 4.301 3.960 0.000 0.000 0.250 10 G HA3 0.342 4.301 3.960 0.000 0.000 0.250 10 G C 0.770 175.656 174.900 -0.025 0.000 1.212 10 G CA 0.167 45.255 45.100 -0.021 0.000 0.874 10 G HN 0.245 nan 8.290 nan 0.000 0.561 11 T N 0.643 115.186 114.554 -0.019 0.000 2.635 11 T HA -0.219 4.131 4.350 0.000 0.000 0.267 11 T C 2.341 177.028 174.700 -0.023 0.000 1.040 11 T CA 1.580 63.672 62.100 -0.015 0.000 1.156 11 T CB -0.288 68.576 68.868 -0.007 0.000 0.863 11 T HN 0.242 nan 8.240 nan 0.000 0.430 12 L N 1.349 122.556 121.223 -0.027 0.000 2.072 12 L HA 0.248 4.588 4.340 0.000 0.000 0.205 12 L C 2.609 179.405 176.870 -0.124 0.000 1.079 12 L CA 1.948 56.761 54.840 -0.046 0.000 0.752 12 L CB -1.290 40.763 42.059 -0.010 0.000 0.906 12 L HN 0.282 nan 8.230 nan 0.000 0.436 13 G N -0.809 107.919 108.800 -0.119 0.000 2.476 13 G HA2 -0.344 3.616 3.960 0.000 0.000 0.218 13 G HA3 -0.344 3.616 3.960 0.000 0.000 0.218 13 G C 1.559 176.393 174.900 -0.110 0.000 1.164 13 G CA 1.294 46.310 45.100 -0.140 0.000 0.768 13 G HN 0.586 nan 8.290 nan 0.000 0.560 14 S N 1.246 116.905 115.700 -0.068 0.000 2.383 14 S HA 0.193 4.663 4.470 0.000 0.000 0.227 14 S C 2.630 177.202 174.600 -0.046 0.000 1.026 14 S CA 1.344 59.516 58.200 -0.047 0.000 0.981 14 S CB -0.468 62.715 63.200 -0.029 0.000 0.818 14 S HN 0.608 nan 8.310 nan 0.000 0.472 15 A N 1.926 124.717 122.820 -0.049 0.000 1.877 15 A HA 0.031 4.351 4.320 0.000 0.000 0.216 15 A C 2.416 179.970 177.584 -0.049 0.000 1.186 15 A CA 1.679 53.695 52.037 -0.035 0.000 0.620 15 A CB -1.223 17.765 19.000 -0.019 0.000 0.822 15 A HN 0.400 nan 8.150 nan 0.000 0.443 16 V N 0.317 120.161 119.914 -0.116 0.000 2.287 16 V HA -0.329 3.791 4.120 0.000 0.000 0.248 16 V C 2.543 178.595 176.094 -0.071 0.000 1.053 16 V CA 2.566 64.774 62.300 -0.154 0.000 1.027 16 V CB -0.764 30.805 31.823 -0.423 0.000 0.646 16 V HN 0.721 nan 8.190 nan 0.000 0.447 17 K N 0.115 120.472 120.400 -0.070 0.000 2.044 17 K HA -0.264 4.056 4.320 0.000 0.000 0.210 17 K C 2.145 178.740 176.600 -0.008 0.000 1.049 17 K CA 2.152 58.421 56.287 -0.031 0.000 0.927 17 K CB -0.253 32.227 32.500 -0.032 0.000 0.713 17 K HN 0.563 nan 8.250 nan 0.000 0.443 18 E N -0.186 120.007 120.200 -0.012 0.000 2.097 18 E HA -0.224 4.126 4.350 0.000 0.000 0.196 18 E C 2.249 178.851 176.600 0.004 0.000 1.000 18 E CA 1.309 57.706 56.400 -0.004 0.000 0.804 18 E CB 0.007 29.702 29.700 -0.007 0.000 0.740 18 E HN 0.307 nan 8.360 nan 0.000 0.454 19 R N 0.138 120.646 120.500 0.012 0.000 2.073 19 R HA -0.019 4.321 4.340 0.000 0.000 0.229 19 R C 2.532 178.856 176.300 0.041 0.000 1.120 19 R CA 0.741 56.853 56.100 0.021 0.000 0.967 19 R CB -0.186 30.140 30.300 0.042 0.000 0.862 19 R HN 0.193 nan 8.270 nan 0.000 0.436 20 L N 0.477 121.748 121.223 0.081 0.000 2.109 20 L HA -0.102 4.238 4.340 0.000 0.000 0.207 20 L C 2.180 179.116 176.870 0.109 0.000 1.086 20 L CA 1.151 56.083 54.840 0.152 0.000 0.760 20 L CB -0.459 41.696 42.059 0.159 0.000 0.910 20 L HN 0.218 nan 8.230 nan 0.000 0.437 21 E N 0.541 120.776 120.200 0.057 0.000 2.147 21 E HA -0.283 4.067 4.350 0.000 0.000 0.199 21 E C 2.050 178.667 176.600 0.028 0.000 1.005 21 E CA 1.405 57.828 56.400 0.038 0.000 0.810 21 E CB 0.063 29.774 29.700 0.018 0.000 0.736 21 E HN 0.272 nan 8.360 nan 0.000 0.460 22 K N 0.268 120.674 120.400 0.010 0.000 2.209 22 K HA -0.106 4.214 4.320 0.000 0.000 0.204 22 K C 1.446 178.031 176.600 -0.025 0.000 1.048 22 K CA 1.150 57.427 56.287 -0.017 0.000 0.940 22 K CB 0.184 32.659 32.500 -0.042 0.000 0.729 22 K HN -0.044 nan 8.250 nan 0.000 0.451 23 K N -1.796 118.601 120.400 -0.006 0.000 2.450 23 K HA 0.335 4.655 4.320 0.000 0.000 0.206 23 K C -0.484 176.202 176.600 0.143 0.000 1.148 23 K CA -0.022 56.257 56.287 -0.013 0.000 1.014 23 K CB 1.715 34.051 32.500 -0.273 0.000 0.966 23 K HN 0.034 nan 8.250 nan 0.000 0.566 24 A N 1.227 124.141 122.820 0.157 0.000 2.587 24 A HA 0.326 4.646 4.320 0.000 0.000 0.293 24 A C -1.590 176.045 177.584 0.085 0.000 1.087 24 A CA -0.657 51.472 52.037 0.154 0.000 0.692 24 A CB 1.265 20.394 19.000 0.215 0.000 1.291 24 A HN 0.117 nan 8.150 nan 0.000 0.407 25 E N 0.908 121.145 120.200 0.060 0.000 2.299 25 E HA 0.428 4.778 4.350 0.000 0.000 0.272 25 E C -1.181 175.440 176.600 0.035 0.000 1.043 25 E CA -0.139 56.284 56.400 0.038 0.000 0.895 25 E CB 0.554 30.271 29.700 0.028 0.000 1.011 25 E HN 0.362 nan 8.360 nan 0.000 0.432 26 V N 6.814 126.745 119.914 0.030 0.000 2.370 26 V HA 0.260 4.380 4.120 0.000 0.000 0.283 26 V C -0.031 176.071 176.094 0.012 0.000 1.023 26 V CA -0.841 61.473 62.300 0.023 0.000 0.857 26 V CB 1.199 33.036 31.823 0.024 0.000 0.985 26 V HN 0.618 nan 8.190 nan 0.000 0.443 27 I N 4.597 125.173 120.570 0.009 0.000 2.336 27 I HA 0.377 4.547 4.170 0.000 0.000 0.292 27 I C 0.697 176.811 176.117 -0.005 0.000 0.991 27 I CA -0.069 61.233 61.300 0.002 0.000 1.227 27 I CB 1.553 39.556 38.000 0.004 0.000 1.366 27 I HN 0.709 nan 8.210 nan 0.000 0.466 28 T N 2.836 117.383 114.554 -0.010 0.000 2.907 28 T HA 0.860 5.210 4.350 0.000 0.000 0.284 28 T C -0.231 174.452 174.700 -0.027 0.000 1.004 28 T CA -0.693 61.396 62.100 -0.018 0.000 1.063 28 T CB 2.162 71.020 68.868 -0.016 0.000 0.992 28 T HN 0.782 nan 8.240 nan 0.000 0.483 29 A N 1.160 123.958 122.820 -0.036 0.000 2.475 29 A HA 0.994 5.314 4.320 0.000 0.000 0.301 29 A C -0.029 177.525 177.584 -0.050 0.000 1.059 29 A CA -0.461 51.545 52.037 -0.050 0.000 0.710 29 A CB 1.721 20.677 19.000 -0.073 0.000 1.288 29 A HN 1.556 nan 8.150 nan 0.000 0.408 30 G N -0.310 108.455 108.800 -0.058 0.000 2.608 30 G HA2 0.470 4.430 3.960 0.000 0.000 0.291 30 G HA3 0.470 4.430 3.960 0.000 0.000 0.291 30 G C 0.164 175.001 174.900 -0.106 0.000 1.425 30 G CA -0.223 44.838 45.100 -0.064 0.000 0.787 30 G HN 0.785 nan 8.290 nan 0.000 0.484 31 R N -1.340 119.062 120.500 -0.163 0.000 2.090 31 R HA 0.078 4.418 4.340 0.000 0.000 0.228 31 R C 1.518 177.557 176.300 -0.435 0.000 1.110 31 R CA 1.683 57.578 56.100 -0.342 0.000 0.973 31 R CB -0.058 29.948 30.300 -0.491 0.000 0.869 31 R HN 0.718 nan 8.270 nan 0.000 0.440 32 H N -1.783 117.276 119.070 -0.017 0.000 2.986 32 H HA 0.246 4.802 4.556 -0.000 0.000 0.267 32 H C -0.249 175.070 175.328 -0.015 0.000 1.072 32 H CA 0.047 56.086 56.048 -0.015 0.000 1.202 32 H CB 1.003 30.757 29.762 -0.014 0.000 1.535 32 H HN 0.133 nan 8.280 nan 0.000 0.522 33 S N -0.627 115.109 115.700 0.060 0.000 2.685 33 S HA 0.787 5.257 4.470 0.000 0.000 0.282 33 S C 0.058 174.659 174.600 0.001 0.000 1.159 33 S CA -0.391 57.828 58.200 0.032 0.000 0.833 33 S CB 2.718 65.937 63.200 0.031 0.000 1.151 33 S HN 0.514 nan 8.310 nan 0.000 0.485 34 G N 0.392 109.191 108.800 -0.001 0.000 2.497 34 G HA2 0.037 3.997 3.960 0.000 0.000 0.686 34 G HA3 0.037 3.997 3.960 0.000 0.000 0.686 34 G C -0.348 174.546 174.900 -0.011 0.000 1.288 34 G CA -0.094 45.000 45.100 -0.011 0.000 0.899 34 G HN 0.637 nan 8.290 nan 0.000 0.608 35 D N -1.225 119.168 120.400 -0.012 0.000 2.182 35 D HA -0.022 4.618 4.640 0.000 0.000 0.201 35 D C 1.318 177.609 176.300 -0.015 0.000 0.986 35 D CA 2.031 56.025 54.000 -0.010 0.000 0.847 35 D CB 0.175 40.969 40.800 -0.008 0.000 0.942 35 D HN 0.389 nan 8.370 nan 0.000 0.467 36 V N 0.346 120.245 119.914 -0.025 0.000 2.789 36 V HA 0.257 4.377 4.120 0.000 0.000 0.311 36 V C 0.168 176.234 176.094 -0.045 0.000 1.073 36 V CA -0.884 61.395 62.300 -0.035 0.000 0.921 36 V CB 2.206 34.001 31.823 -0.047 0.000 1.009 36 V HN 0.058 nan 8.190 nan 0.000 0.426 37 T N 0.916 115.442 114.554 -0.047 0.000 2.907 37 T HA 0.795 5.145 4.350 0.000 0.000 0.284 37 T C -0.756 173.894 174.700 -0.083 0.000 1.004 37 T CA -0.735 61.327 62.100 -0.064 0.000 1.063 37 T CB 1.803 70.637 68.868 -0.056 0.000 0.992 37 T HN 0.766 nan 8.240 nan 0.000 0.483 38 V N 1.644 121.496 119.914 -0.103 0.000 2.817 38 V HA 0.497 4.617 4.120 0.000 0.000 0.303 38 V C -1.893 174.133 176.094 -0.113 0.000 1.151 38 V CA -0.819 61.416 62.300 -0.109 0.000 0.929 38 V CB 2.184 33.931 31.823 -0.128 0.000 1.030 38 V HN 1.146 nan 8.190 nan 0.000 0.427 39 D N 5.085 125.427 120.400 -0.097 0.000 2.412 39 D HA 0.301 4.941 4.640 0.000 0.000 0.224 39 D C 1.251 177.512 176.300 -0.065 0.000 1.093 39 D CA -0.243 53.704 54.000 -0.089 0.000 0.850 39 D CB 1.213 41.966 40.800 -0.078 0.000 1.046 39 D HN 0.622 nan 8.370 nan 0.000 0.507 40 I N 1.371 121.906 120.570 -0.059 0.000 2.614 40 I HA -0.092 4.078 4.170 0.000 0.000 0.258 40 I C 1.568 177.666 176.117 -0.032 0.000 1.189 40 I CA 1.241 62.515 61.300 -0.043 0.000 1.462 40 I CB -0.560 37.421 38.000 -0.032 0.000 1.092 40 I HN 0.341 nan 8.210 nan 0.000 0.442 41 T N -1.584 112.951 114.554 -0.031 0.000 3.148 41 T HA 0.021 4.371 4.350 0.000 0.000 0.253 41 T C 0.791 175.478 174.700 -0.022 0.000 1.134 41 T CA -0.038 62.048 62.100 -0.024 0.000 1.051 41 T CB -0.559 68.298 68.868 -0.019 0.000 0.959 41 T HN 0.405 nan 8.240 nan 0.000 0.525 42 N N 0.954 119.639 118.700 -0.025 0.000 2.446 42 N HA 0.266 5.006 4.740 0.000 0.000 0.265 42 N C 0.705 176.207 175.510 -0.013 0.000 0.975 42 N CA -0.519 52.520 53.050 -0.019 0.000 0.928 42 N CB 1.420 39.894 38.487 -0.022 0.000 1.160 42 N HN 0.263 nan 8.380 nan 0.000 0.495 43 I N 2.832 123.399 120.570 -0.005 0.000 2.208 43 I HA -0.277 3.893 4.170 0.000 0.000 0.245 43 I C 0.885 177.012 176.117 0.017 0.000 1.097 43 I CA 1.831 63.136 61.300 0.007 0.000 1.363 43 I CB 0.266 38.269 38.000 0.006 0.000 1.051 43 I HN 0.546 nan 8.210 nan 0.000 0.413 44 D N -0.874 119.532 120.400 0.010 0.000 2.323 44 D HA -0.120 4.520 4.640 0.000 0.000 0.209 44 D C 2.081 178.384 176.300 0.004 0.000 0.973 44 D CA 0.731 54.739 54.000 0.014 0.000 0.874 44 D CB -0.236 40.572 40.800 0.013 0.000 0.930 44 D HN 0.202 nan 8.370 nan 0.000 0.521 45 S N 0.143 115.837 115.700 -0.010 0.000 2.356 45 S HA -0.112 4.358 4.470 0.000 0.000 0.223 45 S C 1.892 176.465 174.600 -0.046 0.000 1.032 45 S CA 0.837 59.020 58.200 -0.030 0.000 1.005 45 S CB -0.416 62.760 63.200 -0.041 0.000 0.867 45 S HN 0.300 nan 8.310 nan 0.000 0.449 46 I N 1.142 121.689 120.570 -0.038 0.000 2.163 46 I HA -0.240 3.930 4.170 0.000 0.000 0.243 46 I C 2.633 178.754 176.117 0.006 0.000 1.085 46 I CA 1.496 62.760 61.300 -0.059 0.000 1.347 46 I CB -0.392 37.617 38.000 0.016 0.000 1.044 46 I HN 0.307 nan 8.210 nan 0.000 0.408 47 K N 1.160 121.609 120.400 0.080 0.000 2.032 47 K HA -0.173 4.147 4.320 0.000 0.000 0.209 47 K C 1.092 177.747 176.600 0.091 0.000 1.048 47 K CA 1.214 57.578 56.287 0.128 0.000 0.927 47 K CB -0.185 32.365 32.500 0.084 0.000 0.712 47 K HN 0.422 nan 8.250 nan 0.000 0.441 51 E N 1.419 121.718 120.200 0.166 0.000 2.160 51 E HA -0.243 4.107 4.350 0.000 0.000 0.195 51 E C 2.006 178.644 176.600 0.064 0.000 0.991 51 E CA 2.226 58.682 56.400 0.093 0.000 0.810 51 E CB 0.042 29.782 29.700 0.066 0.000 0.742 51 E HN 0.573 nan 8.360 nan 0.000 0.466 52 Q N -0.722 119.107 119.800 0.050 0.000 2.212 52 Q HA -0.033 4.307 4.340 0.000 0.000 0.199 52 Q C 1.897 177.915 176.000 0.031 0.000 0.950 52 Q CA 1.078 56.898 55.803 0.028 0.000 0.863 52 Q CB 0.322 29.065 28.738 0.008 0.000 0.944 52 Q HN 0.281 nan 8.270 nan 0.000 0.465 53 V N 0.018 119.960 119.914 0.046 0.000 2.407 53 V HA 0.086 4.206 4.120 0.000 0.000 0.245 53 V C 1.229 177.357 176.094 0.057 0.000 1.041 53 V CA 1.207 63.536 62.300 0.048 0.000 1.040 53 V CB -0.542 31.315 31.823 0.057 0.000 0.671 53 V HN 0.678 nan 8.190 nan 0.000 0.455 54 G N 0.321 109.167 108.800 0.076 0.000 2.660 54 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 54 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 54 G C -0.421 174.510 174.900 0.051 0.000 1.345 54 G CA -0.527 44.606 45.100 0.054 0.000 0.877 54 G HN 0.222 nan 8.290 nan 0.000 0.549 55 K N 0.329 120.742 120.400 0.023 0.000 2.350 55 K HA 0.500 4.820 4.320 0.000 0.000 0.279 55 K C 0.708 177.309 176.600 0.000 0.000 1.027 55 K CA 0.431 56.720 56.287 0.003 0.000 0.969 55 K CB 1.144 33.638 32.500 -0.010 0.000 0.954 55 K HN 1.521 nan 8.250 nan 0.000 0.474 56 V N -1.304 118.600 119.914 -0.017 0.000 3.130 56 V HA 0.373 4.493 4.120 0.000 0.000 0.310 56 V C 0.221 176.273 176.094 -0.070 0.000 1.158 56 V CA -0.754 61.529 62.300 -0.027 0.000 1.029 56 V CB 2.173 33.994 31.823 -0.003 0.000 1.057 56 V HN 0.610 nan 8.190 nan 0.000 0.436 57 D N 1.043 121.396 120.400 -0.079 0.000 2.327 57 D HA 0.441 5.081 4.640 0.000 0.000 0.205 57 D C 0.603 176.807 176.300 -0.160 0.000 0.989 57 D CA 1.539 55.472 54.000 -0.112 0.000 0.873 57 D CB 1.362 42.102 40.800 -0.100 0.000 0.955 57 D HN 0.989 nan 8.370 nan 0.000 0.515 58 A N 0.479 123.212 122.820 -0.144 0.000 2.520 58 A HA 0.648 4.968 4.320 0.000 0.000 0.298 58 A C -1.320 176.207 177.584 -0.095 0.000 1.051 58 A CA -0.541 51.401 52.037 -0.158 0.000 0.690 58 A CB 1.499 20.404 19.000 -0.158 0.000 1.281 58 A HN 0.011 nan 8.150 nan 0.000 0.402 59 I N 2.051 122.562 120.570 -0.097 0.000 2.411 59 I HA 0.432 4.602 4.170 0.000 0.000 0.284 59 I C -0.939 175.272 176.117 0.156 0.000 1.012 59 I CA -0.699 60.633 61.300 0.055 0.000 1.119 59 I CB 1.956 40.029 38.000 0.123 0.000 1.261 59 I HN 0.339 nan 8.210 nan 0.000 0.448 60 V N 4.719 124.723 119.914 0.151 0.000 2.448 60 V HA 0.387 4.507 4.120 0.000 0.000 0.295 60 V C 0.012 176.211 176.094 0.176 0.000 1.025 60 V CA -0.550 61.871 62.300 0.202 0.000 0.859 60 V CB 1.807 33.729 31.823 0.164 0.000 0.988 60 V HN 0.723 nan 8.190 nan 0.000 0.431 61 S N 3.962 119.803 115.700 0.236 0.000 2.520 61 S HA 0.653 5.123 4.470 0.000 0.000 0.324 61 S C 0.342 175.056 174.600 0.190 0.000 1.069 61 S CA 0.032 58.336 58.200 0.173 0.000 1.121 61 S CB 0.995 64.295 63.200 0.167 0.000 0.971 61 S HN 1.034 nan 8.310 nan 0.000 0.463 62 A N 4.507 127.364 122.820 0.062 0.000 2.965 62 A HA 0.540 4.860 4.320 0.000 0.000 0.304 62 A C 0.543 178.145 177.584 0.030 0.000 1.214 62 A CA -0.456 51.595 52.037 0.024 0.000 0.977 62 A CB -0.458 18.435 19.000 -0.178 0.000 1.127 62 A HN 0.784 nan 8.150 nan 0.000 0.572 63 T N -3.030 111.555 114.554 0.053 0.000 2.773 63 T HA 0.846 5.196 4.350 0.000 0.000 0.278 63 T C 0.126 174.855 174.700 0.050 0.000 1.011 63 T CA -0.607 61.515 62.100 0.036 0.000 1.014 63 T CB 1.644 70.520 68.868 0.013 0.000 1.293 63 T HN 1.744 nan 8.240 nan 0.000 0.554 64 G N 0.236 109.057 108.800 0.035 0.000 3.400 64 G HA2 0.298 4.258 3.960 0.000 0.000 0.679 64 G HA3 0.298 4.258 3.960 0.000 0.000 0.679 64 G C -0.710 174.220 174.900 0.049 0.000 1.239 64 G CA -0.858 44.266 45.100 0.039 0.000 1.049 64 G HN 0.757 nan 8.290 nan 0.000 0.539 65 S N 0.224 115.950 115.700 0.042 0.000 2.541 65 S HA 0.897 5.367 4.470 0.000 0.000 0.283 65 S C 0.509 175.154 174.600 0.075 0.000 1.196 65 S CA 0.169 58.403 58.200 0.057 0.000 1.062 65 S CB 1.776 64.999 63.200 0.040 0.000 1.009 65 S HN 1.942 nan 8.310 nan 0.000 0.502 66 A N 2.331 125.226 122.820 0.127 0.000 2.356 66 A HA 0.660 4.980 4.320 0.000 0.000 0.310 66 A C 0.013 177.718 177.584 0.201 0.000 1.075 66 A CA -0.743 51.373 52.037 0.131 0.000 0.746 66 A CB 0.656 19.731 19.000 0.125 0.000 1.221 66 A HN 0.609 nan 8.150 nan 0.000 0.443 67 T N 2.614 117.237 114.554 0.114 0.000 2.867 67 T HA 0.251 4.601 4.350 0.000 0.000 0.297 67 T C -0.635 174.149 174.700 0.141 0.000 0.989 67 T CA 1.279 63.457 62.100 0.130 0.000 1.159 67 T CB -0.663 68.240 68.868 0.058 0.000 0.928 67 T HN 0.288 nan 8.240 nan 0.000 0.538 68 F N 2.864 122.816 119.950 0.004 0.000 2.385 68 F HA 0.521 5.048 4.527 -0.000 0.000 0.360 68 F C 0.721 176.553 175.800 0.053 0.000 1.122 68 F CA -0.432 57.584 58.000 0.026 0.000 1.090 68 F CB 1.394 40.400 39.000 0.010 0.000 1.150 68 F HN 0.487 nan 8.300 nan 0.000 0.472 69 S N 5.517 121.286 115.700 0.115 0.000 2.535 69 S HA 0.608 5.078 4.470 0.000 0.000 0.272 69 S C -3.131 171.488 174.600 0.033 0.000 1.149 69 S CA -1.505 56.746 58.200 0.084 0.000 0.888 69 S CB 1.712 64.942 63.200 0.051 0.000 1.110 69 S HN 0.142 nan 8.310 nan 0.000 0.463 70 P HA 0.135 nan 4.420 nan 0.000 0.267 70 P C 0.988 178.284 177.300 -0.007 0.000 1.200 70 P CA -0.443 62.660 63.100 0.004 0.000 0.772 70 P CB 0.406 32.107 31.700 0.001 0.000 0.855 71 L N 3.589 124.802 121.223 -0.016 0.000 2.012 71 L HA -0.173 4.167 4.340 0.000 0.000 0.210 71 L C 2.004 178.867 176.870 -0.012 0.000 1.073 71 L CA 2.706 57.535 54.840 -0.019 0.000 0.748 71 L CB -1.783 40.263 42.059 -0.021 0.000 0.891 71 L HN 0.469 nan 8.230 nan 0.000 0.431 72 T N -3.397 111.152 114.554 -0.009 0.000 3.051 72 T HA -0.059 4.291 4.350 0.000 0.000 0.269 72 T C 1.254 175.952 174.700 -0.004 0.000 1.127 72 T CA 1.137 63.233 62.100 -0.007 0.000 1.107 72 T CB -0.346 68.518 68.868 -0.007 0.000 0.898 72 T HN 0.435 nan 8.240 nan 0.000 0.517 73 E N 0.171 120.371 120.200 -0.001 0.000 2.526 73 E HA 0.270 4.620 4.350 0.000 0.000 0.208 73 E C 0.083 176.686 176.600 0.005 0.000 0.997 73 E CA -0.320 56.082 56.400 0.003 0.000 0.961 73 E CB 0.174 29.878 29.700 0.008 0.000 1.030 73 E HN 0.376 nan 8.360 nan 0.000 0.483 74 L N 3.323 124.545 121.223 -0.000 0.000 2.407 74 L HA 0.106 4.446 4.340 0.000 0.000 0.282 74 L C 0.190 177.059 176.870 -0.003 0.000 1.110 74 L CA 0.188 55.026 54.840 -0.002 0.000 0.863 74 L CB 0.213 42.264 42.059 -0.013 0.000 1.207 74 L HN -0.050 nan 8.230 nan 0.000 0.454 75 T N 2.595 117.149 114.554 0.001 0.000 2.934 75 T HA 0.478 4.828 4.350 0.000 0.000 0.283 75 T C -1.764 172.935 174.700 -0.001 0.000 1.005 75 T CA -1.819 60.281 62.100 0.000 0.000 1.041 75 T CB 1.157 70.026 68.868 0.003 0.000 1.042 75 T HN 0.391 nan 8.240 nan 0.000 0.505 76 P HA -0.183 nan 4.420 nan 0.000 0.217 76 P C 1.511 178.810 177.300 -0.001 0.000 1.151 76 P CA 1.173 64.272 63.100 -0.003 0.000 0.849 76 P CB 0.087 31.785 31.700 -0.003 0.000 0.787 77 E N 0.085 120.285 120.200 0.001 0.000 2.107 77 E HA -0.132 4.218 4.350 0.000 0.000 0.191 77 E C 1.797 178.400 176.600 0.006 0.000 0.982 77 E CA 1.095 57.497 56.400 0.003 0.000 0.809 77 E CB -0.738 28.965 29.700 0.004 0.000 0.756 77 E HN 0.279 nan 8.360 nan 0.000 0.459 78 K N 0.947 121.351 120.400 0.008 0.000 2.057 78 K HA -0.057 4.263 4.320 0.000 0.000 0.207 78 K C 2.116 178.721 176.600 0.009 0.000 1.049 78 K CA 1.127 57.421 56.287 0.013 0.000 0.931 78 K CB -0.111 32.398 32.500 0.016 0.000 0.714 78 K HN 0.115 nan 8.250 nan 0.000 0.440 79 N N 0.071 118.772 118.700 0.001 0.000 2.331 79 N HA -0.104 4.636 4.740 0.000 0.000 0.180 79 N C 1.529 177.037 175.510 -0.004 0.000 1.019 79 N CA 0.696 53.743 53.050 -0.005 0.000 0.881 79 N CB 0.100 38.580 38.487 -0.011 0.000 0.972 79 N HN 0.153 nan 8.380 nan 0.000 0.435 80 A N 0.532 123.350 122.820 -0.002 0.000 2.067 80 A HA -0.031 4.289 4.320 0.000 0.000 0.219 80 A C 2.277 179.861 177.584 -0.001 0.000 1.158 80 A CA 0.689 52.724 52.037 -0.004 0.000 0.661 80 A CB -0.394 18.604 19.000 -0.003 0.000 0.801 80 A HN 0.170 nan 8.150 nan 0.000 0.452 81 V N -0.250 119.667 119.914 0.006 0.000 2.295 81 V HA -0.248 3.872 4.120 0.000 0.000 0.246 81 V C 2.746 178.846 176.094 0.011 0.000 1.049 81 V CA 2.562 64.869 62.300 0.011 0.000 1.024 81 V CB -1.356 30.480 31.823 0.022 0.000 0.648 81 V HN 0.600 nan 8.190 nan 0.000 0.447 82 T N 0.305 114.866 114.554 0.012 0.000 2.746 82 T HA -0.115 4.235 4.350 0.000 0.000 0.267 82 T C 1.850 176.548 174.700 -0.003 0.000 1.039 82 T CA 1.723 63.829 62.100 0.010 0.000 1.142 82 T CB -0.320 68.549 68.868 0.001 0.000 0.866 82 T HN 0.337 nan 8.240 nan 0.000 0.444 83 I N 1.245 121.809 120.570 -0.010 0.000 2.264 83 I HA -0.198 3.972 4.170 0.000 0.000 0.248 83 I C 2.630 178.732 176.117 -0.025 0.000 1.111 83 I CA 1.017 62.305 61.300 -0.020 0.000 1.382 83 I CB -0.380 37.609 38.000 -0.019 0.000 1.060 83 I HN 0.197 nan 8.210 nan 0.000 0.418 84 S N -0.504 115.186 115.700 -0.017 0.000 2.383 84 S HA -0.142 4.328 4.470 0.000 0.000 0.227 84 S C 1.948 176.536 174.600 -0.019 0.000 1.026 84 S CA 1.672 59.861 58.200 -0.018 0.000 0.981 84 S CB -0.011 63.183 63.200 -0.011 0.000 0.818 84 S HN 0.492 nan 8.310 nan 0.000 0.472 85 S N 0.573 116.267 115.700 -0.010 0.000 3.049 85 S HA 0.189 4.659 4.470 0.000 0.000 0.182 85 S C 1.701 176.300 174.600 -0.002 0.000 0.725 85 S CA 0.309 58.505 58.200 -0.006 0.000 0.811 85 S CB -0.424 62.779 63.200 0.005 0.000 0.801 85 S HN 0.225 nan 8.310 nan 0.000 0.627 86 K N 0.972 121.380 120.400 0.013 0.000 2.103 86 K HA 0.016 4.336 4.320 0.000 0.000 0.207 86 K C 2.007 178.609 176.600 0.004 0.000 1.048 86 K CA 1.548 57.849 56.287 0.023 0.000 0.930 86 K CB -0.439 32.087 32.500 0.044 0.000 0.716 86 K HN 0.443 nan 8.250 nan 0.000 0.444 87 L N -1.343 119.871 121.223 -0.015 0.000 2.121 87 L HA 0.160 4.500 4.340 0.000 0.000 0.200 87 L C 2.228 179.049 176.870 -0.083 0.000 1.132 87 L CA 1.329 56.144 54.840 -0.042 0.000 0.782 87 L CB -0.771 41.266 42.059 -0.037 0.000 0.940 87 L HN 0.326 nan 8.230 nan 0.000 0.458 88 G N -1.047 107.707 108.800 -0.076 0.000 2.422 88 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 88 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 88 G C 1.375 176.219 174.900 -0.094 0.000 1.140 88 G CA 0.599 45.638 45.100 -0.101 0.000 0.775 88 G HN 0.596 nan 8.290 nan 0.000 0.545 89 G N 0.297 109.061 108.800 -0.059 0.000 2.453 89 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 89 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 89 G C 1.754 176.628 174.900 -0.042 0.000 1.201 89 G CA 0.987 46.062 45.100 -0.041 0.000 0.784 89 G HN 0.468 nan 8.290 nan 0.000 0.545 90 Q N -0.246 119.530 119.800 -0.040 0.000 2.084 90 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 90 Q C 2.689 178.634 176.000 -0.092 0.000 0.978 90 Q CA 1.038 56.826 55.803 -0.026 0.000 0.844 90 Q CB -0.199 28.540 28.738 0.001 0.000 0.898 90 Q HN 0.536 nan 8.270 nan 0.000 0.426 91 I N 1.193 121.640 120.570 -0.206 0.000 2.226 91 I HA -0.277 3.893 4.170 0.000 0.000 0.245 91 I C 1.725 177.657 176.117 -0.309 0.000 1.100 91 I CA 0.790 61.826 61.300 -0.440 0.000 1.374 91 I CB -0.320 37.249 38.000 -0.718 0.000 1.057 91 I HN 0.190 nan 8.210 nan 0.000 0.413 92 N N 0.893 119.486 118.700 -0.178 0.000 2.289 92 N HA -0.126 4.614 4.740 0.000 0.000 0.184 92 N C 1.907 177.425 175.510 0.013 0.000 1.016 92 N CA 1.092 54.095 53.050 -0.079 0.000 0.872 92 N CB -0.377 38.085 38.487 -0.042 0.000 0.973 92 N HN 0.347 nan 8.380 nan 0.000 0.433 93 L N 0.059 121.304 121.223 0.037 0.000 2.042 93 L HA -0.165 4.175 4.340 0.000 0.000 0.210 93 L C 2.106 179.067 176.870 0.152 0.000 1.076 93 L CA 0.912 55.866 54.840 0.190 0.000 0.749 93 L CB -0.438 41.721 42.059 0.167 0.000 0.893 93 L HN 0.005 nan 8.230 nan 0.000 0.432 94 V N -0.109 119.710 119.914 -0.160 0.000 2.283 94 V HA -0.260 3.860 4.120 0.000 0.000 0.243 94 V C 2.365 178.331 176.094 -0.213 0.000 1.039 94 V CA 1.524 63.472 62.300 -0.587 0.000 1.016 94 V CB -0.391 31.091 31.823 -0.568 0.000 0.650 94 V HN 0.320 nan 8.190 nan 0.000 0.449 95 L N -0.553 120.616 121.223 -0.090 0.000 2.079 95 L HA -0.190 4.150 4.340 0.000 0.000 0.210 95 L C 2.198 179.067 176.870 -0.001 0.000 1.081 95 L CA 1.579 56.409 54.840 -0.017 0.000 0.752 95 L CB -0.448 41.595 42.059 -0.027 0.000 0.896 95 L HN 0.323 nan 8.230 nan 0.000 0.433 96 L N -1.296 119.942 121.223 0.025 0.000 2.567 96 L HA 0.124 4.464 4.340 0.000 0.000 0.225 96 L C 2.069 178.841 176.870 -0.163 0.000 1.119 96 L CA 0.365 55.228 54.840 0.038 0.000 0.871 96 L CB -0.191 41.965 42.059 0.161 0.000 1.036 96 L HN 0.201 nan 8.230 nan 0.000 0.459 97 G N -0.676 107.990 108.800 -0.223 0.000 2.939 97 G HA2 0.088 4.048 3.960 0.000 0.000 0.216 97 G HA3 0.088 4.048 3.960 0.000 0.000 0.216 97 G C 1.440 176.241 174.900 -0.165 0.000 1.125 97 G CA -0.188 44.499 45.100 -0.688 0.000 0.766 97 G HN 0.132 nan 8.290 nan 0.000 0.541 98 I N 1.466 122.103 120.570 0.112 0.000 2.151 98 I HA -0.207 3.963 4.170 0.000 0.000 0.243 98 I C 1.838 177.945 176.117 -0.016 0.000 1.080 98 I CA 1.299 62.700 61.300 0.167 0.000 1.339 98 I CB -0.039 38.046 38.000 0.142 0.000 1.039 98 I HN 0.015 nan 8.210 nan 0.000 0.409 99 D N 0.149 120.507 120.400 -0.070 0.000 2.350 99 D HA -0.098 4.542 4.640 0.000 0.000 0.216 99 D C 2.123 178.363 176.300 -0.100 0.000 0.968 99 D CA 0.795 54.751 54.000 -0.073 0.000 0.894 99 D CB -0.042 40.723 40.800 -0.059 0.000 0.909 99 D HN 0.156 nan 8.370 nan 0.000 0.520 100 S N -0.529 115.065 115.700 -0.176 0.000 2.524 100 S HA 0.160 4.630 4.470 0.000 0.000 0.216 100 S C 0.844 175.375 174.600 -0.115 0.000 0.987 100 S CA -0.190 57.926 58.200 -0.140 0.000 0.909 100 S CB 0.518 63.598 63.200 -0.200 0.000 0.781 100 S HN 0.188 nan 8.310 nan 0.000 0.521 101 L N 2.756 123.887 121.223 -0.153 0.000 2.292 101 L HA 0.305 4.645 4.340 0.000 0.000 0.284 101 L C 0.056 176.860 176.870 -0.111 0.000 1.065 101 L CA -0.702 54.034 54.840 -0.174 0.000 0.806 101 L CB 0.587 42.471 42.059 -0.290 0.000 1.175 101 L HN 0.124 nan 8.230 nan 0.000 0.431 102 N N 1.670 120.312 118.700 -0.096 0.000 2.415 102 N HA 0.015 4.755 4.740 0.000 0.000 0.248 102 N C -0.595 174.874 175.510 -0.069 0.000 1.271 102 N CA -0.370 52.640 53.050 -0.067 0.000 0.913 102 N CB 0.416 38.869 38.487 -0.056 0.000 1.129 102 N HN 0.438 nan 8.380 nan 0.000 0.444 103 D N 1.068 121.440 120.400 -0.048 0.000 2.525 103 D HA -0.028 4.612 4.640 0.000 0.000 0.235 103 D C 0.731 177.003 176.300 -0.047 0.000 1.137 103 D CA 0.780 54.755 54.000 -0.040 0.000 0.868 103 D CB 0.281 41.065 40.800 -0.027 0.000 1.180 103 D HN 0.385 nan 8.370 nan 0.000 0.465 104 K N -0.696 119.677 120.400 -0.045 0.000 3.472 104 K HA -0.140 4.180 4.320 0.000 0.000 0.315 104 K C 0.869 177.426 176.600 -0.071 0.000 1.320 104 K CA 0.992 57.252 56.287 -0.045 0.000 0.962 104 K CB -1.401 31.080 32.500 -0.033 0.000 1.251 104 K HN 0.638 nan 8.250 nan 0.000 0.443 105 G N 0.154 108.894 108.800 -0.101 0.000 2.647 105 G HA2 0.364 4.324 3.960 0.000 0.000 0.271 105 G HA3 0.364 4.324 3.960 0.000 0.000 0.271 105 G C -0.089 174.710 174.900 -0.169 0.000 1.300 105 G CA 0.199 45.207 45.100 -0.154 0.000 0.997 105 G HN 0.488 nan 8.290 nan 0.000 0.533 106 S N -1.836 113.727 115.700 -0.228 0.000 2.588 106 S HA 0.732 5.202 4.470 0.000 0.000 0.275 106 S C -1.312 173.111 174.600 -0.294 0.000 1.130 106 S CA -0.898 57.193 58.200 -0.181 0.000 0.855 106 S CB 1.785 64.940 63.200 -0.074 0.000 1.116 106 S HN 0.367 nan 8.310 nan 0.000 0.472 107 F N 0.620 120.584 119.950 0.023 0.000 2.492 107 F HA 0.712 5.239 4.527 -0.000 0.000 0.327 107 F C 0.422 176.259 175.800 0.062 0.000 1.079 107 F CA -0.293 57.742 58.000 0.057 0.000 0.967 107 F CB 2.634 41.676 39.000 0.070 0.000 1.169 107 F HN 0.639 nan 8.300 nan 0.000 0.472 108 T N 4.254 118.994 114.554 0.311 0.000 2.937 108 T HA 0.641 4.991 4.350 0.000 0.000 0.297 108 T C -0.675 174.182 174.700 0.260 0.000 0.991 108 T CA -0.591 61.642 62.100 0.222 0.000 0.990 108 T CB 0.932 69.940 68.868 0.233 0.000 0.991 108 T HN 0.305 nan 8.240 nan 0.000 0.440 109 L N 1.623 122.948 121.223 0.169 0.000 2.303 109 L HA 0.751 5.091 4.340 0.000 0.000 0.266 109 L C 0.225 177.180 176.870 0.143 0.000 1.011 109 L CA -1.083 53.863 54.840 0.177 0.000 0.818 109 L CB 1.835 43.972 42.059 0.131 0.000 1.326 109 L HN 0.472 nan 8.230 nan 0.000 0.435 110 T N -0.216 114.449 114.554 0.185 0.000 2.824 110 T HA 0.502 4.852 4.350 0.000 0.000 0.280 110 T C 0.338 175.117 174.700 0.133 0.000 0.995 110 T CA -0.466 61.753 62.100 0.198 0.000 1.009 110 T CB 1.776 70.817 68.868 0.288 0.000 0.955 110 T HN 0.884 nan 8.240 nan 0.000 0.452 111 T N 0.345 114.970 114.554 0.118 0.000 1.701 111 T HA 0.857 5.207 4.350 0.000 0.000 0.180 111 T C 0.556 175.345 174.700 0.149 0.000 0.686 111 T CA -0.029 62.140 62.100 0.116 0.000 1.314 111 T CB 0.394 69.319 68.868 0.095 0.000 3.356 111 T HN 1.092 nan 8.240 nan 0.000 0.410 112 G N 0.033 108.941 108.800 0.179 0.000 2.337 112 G HA2 0.371 4.331 3.960 0.000 0.000 0.310 112 G HA3 0.371 4.331 3.960 0.000 0.000 0.310 112 G C -0.971 174.056 174.900 0.211 0.000 1.534 112 G CA -0.521 44.704 45.100 0.208 0.000 0.982 112 G HN 0.871 nan 8.290 nan 0.000 0.672 117 D N 2.200 122.619 120.400 0.032 0.000 2.552 117 D HA 0.201 4.841 4.640 0.000 0.000 0.285 117 D C -2.625 173.793 176.300 0.198 0.000 1.206 117 D CA -1.589 52.448 54.000 0.063 0.000 0.826 117 D CB 1.102 41.903 40.800 0.002 0.000 1.179 117 D HN -0.075 nan 8.370 nan 0.000 0.508 118 P HA 0.334 nan 4.420 nan 0.000 0.274 118 P C 0.055 177.440 177.300 0.141 0.000 1.231 118 P CA -0.426 62.742 63.100 0.115 0.000 0.790 118 P CB 1.193 32.924 31.700 0.052 0.000 0.951 119 I N -1.761 118.848 120.570 0.065 0.000 2.785 119 I HA 0.460 4.630 4.170 0.000 0.000 0.302 119 I C -0.175 175.920 176.117 -0.037 0.000 1.069 119 I CA -1.683 59.622 61.300 0.009 0.000 1.045 119 I CB 1.863 39.772 38.000 -0.152 0.000 1.236 119 I HN -0.055 nan 8.210 nan 0.000 0.429 120 V N 5.115 125.010 119.914 -0.032 0.000 2.681 120 V HA -0.058 4.062 4.120 0.000 0.000 0.306 120 V C 0.866 176.941 176.094 -0.032 0.000 1.077 120 V CA 0.928 63.206 62.300 -0.037 0.000 1.224 120 V CB -0.217 31.579 31.823 -0.045 0.000 0.879 120 V HN 1.090 nan 8.190 nan 0.000 0.494 121 Q N 2.006 121.782 119.800 -0.040 0.000 2.347 121 Q HA -0.189 4.151 4.340 0.000 0.000 0.159 121 Q C 1.387 177.229 176.000 -0.264 0.000 0.568 121 Q CA 1.138 56.912 55.803 -0.048 0.000 1.340 121 Q CB -1.755 27.074 28.738 0.152 0.000 1.236 121 Q HN 1.035 nan 8.270 nan 0.000 0.988 122 G N -0.162 108.475 108.800 -0.272 0.000 3.233 122 G HA2 0.375 4.335 3.960 0.000 0.000 0.227 122 G HA3 0.375 4.335 3.960 0.000 0.000 0.227 122 G C 1.184 175.924 174.900 -0.266 0.000 1.175 122 G CA 0.701 45.551 45.100 -0.416 0.000 0.781 122 G HN 0.450 nan 8.290 nan 0.000 0.542 123 A N 0.502 123.213 122.820 -0.181 0.000 1.930 123 A HA 0.003 4.323 4.320 0.000 0.000 0.217 123 A C 2.555 180.075 177.584 -0.107 0.000 1.175 123 A CA 2.081 54.053 52.037 -0.108 0.000 0.627 123 A CB -0.531 18.426 19.000 -0.072 0.000 0.815 123 A HN 0.370 nan 8.150 nan 0.000 0.443 124 S N -0.609 115.006 115.700 -0.141 0.000 2.355 124 S HA 0.003 4.473 4.470 0.000 0.000 0.222 124 S C 2.219 176.754 174.600 -0.108 0.000 1.031 124 S CA 1.422 59.558 58.200 -0.108 0.000 0.993 124 S CB -0.428 62.713 63.200 -0.099 0.000 0.859 124 S HN 0.773 nan 8.310 nan 0.000 0.453 125 A N 1.623 124.330 122.820 -0.188 0.000 1.933 125 A HA 0.399 4.719 4.320 0.000 0.000 0.218 125 A C 1.427 178.981 177.584 -0.050 0.000 1.175 125 A CA 1.244 53.210 52.037 -0.118 0.000 0.628 125 A CB -1.262 17.617 19.000 -0.201 0.000 0.814 125 A HN 0.707 nan 8.150 nan 0.000 0.444 129 N N 1.456 120.179 118.700 0.038 0.000 2.106 129 N HA -0.061 4.679 4.740 0.000 0.000 0.188 129 N C 1.837 177.380 175.510 0.056 0.000 1.029 129 N CA 1.964 55.050 53.050 0.059 0.000 0.848 129 N CB -0.672 37.861 38.487 0.078 0.000 1.007 129 N HN 0.537 nan 8.380 nan 0.000 0.423 130 G N 0.677 109.504 108.800 0.046 0.000 2.446 130 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 130 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 130 G C 1.667 176.594 174.900 0.045 0.000 1.168 130 G CA 1.335 46.461 45.100 0.043 0.000 0.771 130 G HN 0.456 nan 8.290 nan 0.000 0.551 131 A N 0.065 122.907 122.820 0.038 0.000 1.883 131 A HA 0.018 4.338 4.320 0.000 0.000 0.217 131 A C 2.609 180.240 177.584 0.078 0.000 1.186 131 A CA 2.046 54.109 52.037 0.044 0.000 0.624 131 A CB -0.733 18.275 19.000 0.013 0.000 0.822 131 A HN 0.293 nan 8.150 nan 0.000 0.444 132 V N -0.384 119.569 119.914 0.066 0.000 2.427 132 V HA -0.188 3.932 4.120 0.000 0.000 0.248 132 V C 2.709 178.877 176.094 0.123 0.000 1.051 132 V CA 2.311 64.669 62.300 0.098 0.000 1.048 132 V CB -1.153 30.707 31.823 0.062 0.000 0.666 132 V HN 0.620 nan 8.190 nan 0.000 0.456 133 T N 0.643 115.243 114.554 0.076 0.000 2.674 133 T HA -0.181 4.169 4.350 0.000 0.000 0.265 133 T C 2.063 176.783 174.700 0.035 0.000 1.039 133 T CA 1.837 63.962 62.100 0.042 0.000 1.150 133 T CB -0.415 68.473 68.868 0.035 0.000 0.864 133 T HN 0.565 nan 8.240 nan 0.000 0.427 134 A N 0.807 123.659 122.820 0.054 0.000 1.929 134 A HA 0.050 4.370 4.320 0.000 0.000 0.216 134 A C 2.017 179.629 177.584 0.048 0.000 1.176 134 A CA 1.131 53.190 52.037 0.037 0.000 0.628 134 A CB -0.938 18.088 19.000 0.044 0.000 0.816 134 A HN 0.476 nan 8.150 nan 0.000 0.444 135 F N 1.261 121.191 119.950 -0.033 0.000 2.095 135 F HA -0.160 4.367 4.527 0.000 0.000 0.298 135 F C 2.442 178.209 175.800 -0.054 0.000 1.104 135 F CA 1.456 59.429 58.000 -0.044 0.000 1.232 135 F CB -0.450 38.520 39.000 -0.050 0.000 0.987 135 F HN 0.241 nan 8.300 nan 0.000 0.475 136 A N 0.124 122.886 122.820 -0.097 0.000 1.872 136 A HA -0.166 4.154 4.320 0.000 0.000 0.214 136 A C 2.322 179.776 177.584 -0.217 0.000 1.187 136 A CA 1.558 53.475 52.037 -0.201 0.000 0.614 136 A CB -0.879 18.103 19.000 -0.031 0.000 0.826 136 A HN 0.438 nan 8.150 nan 0.000 0.442 137 K N -0.355 119.960 120.400 -0.142 0.000 2.059 137 K HA -0.206 4.114 4.320 0.000 0.000 0.212 137 K C 2.408 178.917 176.600 -0.151 0.000 1.050 137 K CA 1.858 58.069 56.287 -0.126 0.000 0.927 137 K CB -0.233 32.217 32.500 -0.083 0.000 0.714 137 K HN 0.447 nan 8.250 nan 0.000 0.447 138 S N -0.465 115.123 115.700 -0.187 0.000 2.345 138 S HA -0.065 4.405 4.470 0.000 0.000 0.219 138 S C 1.936 176.378 174.600 -0.263 0.000 1.031 138 S CA 1.131 59.217 58.200 -0.190 0.000 0.984 138 S CB -0.273 62.830 63.200 -0.161 0.000 0.874 138 S HN 0.474 nan 8.310 nan 0.000 0.451 139 A N 1.436 123.974 122.820 -0.470 0.000 1.978 139 A HA 0.061 4.381 4.320 0.000 0.000 0.220 139 A C 2.368 179.798 177.584 -0.258 0.000 1.170 139 A CA 1.928 53.669 52.037 -0.494 0.000 0.636 139 A CB -1.262 17.178 19.000 -0.933 0.000 0.810 139 A HN 0.728 nan 8.150 nan 0.000 0.448 140 A N 0.674 123.370 122.820 -0.206 0.000 1.948 140 A HA -0.147 4.173 4.320 0.000 0.000 0.220 140 A C 2.047 179.582 177.584 -0.081 0.000 1.177 140 A CA 1.589 53.559 52.037 -0.112 0.000 0.636 140 A CB -0.834 18.108 19.000 -0.097 0.000 0.815 140 A HN 1.126 nan 8.150 nan 0.000 0.449 141 I N -3.264 117.251 120.570 -0.091 0.000 3.291 141 I HA 0.105 4.275 4.170 0.000 0.000 0.279 141 I C 0.395 176.479 176.117 -0.055 0.000 1.294 141 I CA 0.289 61.550 61.300 -0.064 0.000 1.428 141 I CB -0.108 37.856 38.000 -0.060 0.000 1.070 141 I HN 0.251 nan 8.210 nan 0.000 0.478 145 R N 0.243 120.740 120.500 -0.005 0.000 3.627 145 R HA -0.016 4.324 4.340 0.000 0.000 0.281 145 R C 0.986 177.277 176.300 -0.014 0.000 1.140 145 R CA 1.214 57.308 56.100 -0.011 0.000 0.761 145 R CB -2.349 27.942 30.300 -0.015 0.000 1.181 145 R HN 1.313 nan 8.270 nan 0.000 0.472 146 G N -0.260 108.534 108.800 -0.010 0.000 2.148 146 G HA2 -0.336 3.624 3.960 0.000 0.000 0.254 146 G HA3 -0.336 3.624 3.960 0.000 0.000 0.254 146 G C 0.362 175.254 174.900 -0.014 0.000 0.981 146 G CA 0.264 45.357 45.100 -0.012 0.000 0.670 146 G HN 0.435 nan 8.290 nan 0.000 0.528 147 I N 0.867 121.430 120.570 -0.011 0.000 2.648 147 I HA 0.229 4.399 4.170 0.000 0.000 0.284 147 I C 1.269 177.396 176.117 0.017 0.000 1.153 147 I CA 0.189 61.482 61.300 -0.011 0.000 1.426 147 I CB 0.411 38.415 38.000 0.006 0.000 1.381 147 I HN 0.155 nan 8.210 nan 0.000 0.571 148 R N 6.255 126.763 120.500 0.013 0.000 2.758 148 R HA 0.816 5.156 4.340 0.000 0.000 0.265 148 R C -0.818 175.537 176.300 0.092 0.000 1.016 148 R CA -0.999 55.120 56.100 0.031 0.000 1.040 148 R CB 2.233 32.541 30.300 0.013 0.000 1.152 148 R HN 0.551 nan 8.270 nan 0.000 0.503 149 I N 1.050 121.662 120.570 0.069 0.000 2.627 149 I HA 0.334 4.504 4.170 0.000 0.000 0.288 149 I C -1.756 174.361 176.117 -0.000 0.000 1.202 149 I CA -0.524 60.839 61.300 0.105 0.000 1.050 149 I CB 1.626 39.703 38.000 0.129 0.000 1.264 149 I HN 0.653 nan 8.210 nan 0.000 0.429 150 N N 3.937 122.632 118.700 -0.007 0.000 2.509 150 N HA 0.610 5.350 4.740 0.000 0.000 0.280 150 N C -1.258 174.184 175.510 -0.112 0.000 1.306 150 N CA -0.470 52.497 53.050 -0.139 0.000 0.782 150 N CB 2.360 40.704 38.487 -0.238 0.000 1.493 150 N HN 0.603 nan 8.380 nan 0.000 0.498 151 T N -2.674 111.756 114.554 -0.207 0.000 2.893 151 T HA 0.675 5.025 4.350 0.000 0.000 0.291 151 T C -0.643 173.927 174.700 -0.215 0.000 1.028 151 T CA -0.643 61.371 62.100 -0.142 0.000 0.995 151 T CB 1.249 70.076 68.868 -0.068 0.000 1.051 151 T HN 0.119 nan 8.240 nan 0.000 0.470 152 V N 1.963 121.742 119.914 -0.224 0.000 2.448 152 V HA 0.682 4.802 4.120 0.000 0.000 0.295 152 V C 0.044 176.100 176.094 -0.063 0.000 1.025 152 V CA -0.790 61.367 62.300 -0.238 0.000 0.859 152 V CB 1.664 33.058 31.823 -0.715 0.000 0.988 152 V HN 1.069 nan 8.190 nan 0.000 0.431 153 S N 6.954 122.657 115.700 0.006 0.000 2.601 153 S HA 0.590 5.060 4.470 0.000 0.000 0.312 153 S C -2.641 172.103 174.600 0.240 0.000 1.107 153 S CA -1.426 56.859 58.200 0.143 0.000 1.129 153 S CB 1.051 64.360 63.200 0.181 0.000 0.982 153 S HN 0.560 nan 8.310 nan 0.000 0.469 154 P HA 0.296 nan 4.420 nan 0.000 0.282 154 P C -0.194 177.278 177.300 0.286 0.000 1.249 154 P CA -0.727 62.523 63.100 0.251 0.000 0.806 154 P CB 0.566 32.380 31.700 0.190 0.000 0.984 155 N N 0.717 119.584 118.700 0.279 0.000 2.294 155 N HA 0.024 4.764 4.740 0.000 0.000 0.248 155 N C -0.438 175.052 175.510 -0.033 0.000 1.300 155 N CA -0.318 52.805 53.050 0.122 0.000 0.925 155 N CB 0.311 38.889 38.487 0.151 0.000 1.188 155 N HN 0.118 nan 8.380 nan 0.000 0.512 156 V N 2.130 121.902 119.914 -0.236 0.000 2.617 156 V HA 0.003 4.123 4.120 0.000 0.000 0.304 156 V C 0.133 176.155 176.094 -0.119 0.000 1.040 156 V CA 0.142 62.225 62.300 -0.361 0.000 1.149 156 V CB -0.269 31.073 31.823 -0.803 0.000 0.914 156 V HN 0.342 nan 8.190 nan 0.000 0.487 157 L N 6.585 127.774 121.223 -0.057 0.000 2.349 157 L HA 0.322 4.662 4.340 0.000 0.000 0.275 157 L C 1.474 178.365 176.870 0.035 0.000 1.115 157 L CA -0.147 54.691 54.840 -0.003 0.000 0.820 157 L CB 0.548 42.616 42.059 0.015 0.000 1.135 157 L HN 0.713 nan 8.230 nan 0.000 0.445 158 E N 1.321 121.521 120.200 0.001 0.000 2.118 158 E HA -0.245 4.105 4.350 0.000 0.000 0.195 158 E C 1.394 178.054 176.600 0.100 0.000 0.992 158 E CA 1.439 57.850 56.400 0.019 0.000 0.804 158 E CB 0.192 29.874 29.700 -0.030 0.000 0.741 158 E HN 0.622 nan 8.360 nan 0.000 0.458 159 E N -0.000 120.238 120.200 0.064 0.000 2.204 159 E HA -0.076 4.274 4.350 0.000 0.000 0.195 159 E C 1.381 178.024 176.600 0.073 0.000 0.990 159 E CA 0.872 57.308 56.400 0.059 0.000 0.821 159 E CB 0.154 29.873 29.700 0.032 0.000 0.750 159 E HN -0.004 nan 8.360 nan 0.000 0.477 160 S N -0.557 115.196 115.700 0.088 0.000 2.554 160 S HA 0.060 4.530 4.470 0.000 0.000 0.226 160 S C 0.862 175.546 174.600 0.140 0.000 0.980 160 S CA -0.665 57.579 58.200 0.074 0.000 0.939 160 S CB -0.122 63.090 63.200 0.021 0.000 0.832 160 S HN 0.427 nan 8.310 nan 0.000 0.486 161 W N 3.804 125.093 121.300 -0.019 0.000 2.355 161 W HA -0.189 4.471 4.660 0.000 0.000 0.309 161 W C 1.078 177.616 176.519 0.032 0.000 1.206 161 W CA 1.712 59.058 57.345 0.002 0.000 1.284 161 W CB -0.140 29.326 29.460 0.010 0.000 1.145 161 W HN 0.415 nan 8.180 nan 0.000 0.502 162 D N 0.502 120.914 120.400 0.021 0.000 2.221 162 D HA -0.285 4.355 4.640 0.000 0.000 0.204 162 D C 1.794 178.021 176.300 -0.123 0.000 0.982 162 D CA 1.612 55.555 54.000 -0.094 0.000 0.857 162 D CB -0.635 40.169 40.800 0.006 0.000 0.934 162 D HN 0.346 nan 8.370 nan 0.000 0.475 163 K N 0.387 120.742 120.400 -0.075 0.000 2.348 163 K HA 0.098 4.418 4.320 0.000 0.000 0.194 163 K C 1.931 178.517 176.600 -0.024 0.000 1.052 163 K CA -0.067 56.191 56.287 -0.048 0.000 1.004 163 K CB 0.381 32.861 32.500 -0.034 0.000 0.873 163 K HN 0.098 nan 8.250 nan 0.000 0.523 164 L N 0.779 121.978 121.223 -0.040 0.000 2.638 164 L HA 0.165 4.505 4.340 0.000 0.000 0.232 164 L C 2.118 179.032 176.870 0.072 0.000 1.099 164 L CA 0.143 55.038 54.840 0.092 0.000 0.883 164 L CB 0.079 42.211 42.059 0.122 0.000 1.136 164 L HN 0.312 nan 8.230 nan 0.000 0.492 165 E N 1.722 121.658 120.200 -0.441 0.000 2.114 165 E HA -0.241 4.109 4.350 0.000 0.000 0.199 165 E C -0.734 175.706 176.600 -0.267 0.000 1.008 165 E CA 1.699 57.593 56.400 -0.845 0.000 0.810 165 E CB -0.473 28.381 29.700 -1.410 0.000 0.739 165 E HN 0.278 nan 8.360 nan 0.000 0.456 166 P HA -0.153 nan 4.420 nan 0.000 0.217 166 P C 0.603 177.772 177.300 -0.219 0.000 1.148 166 P CA 1.259 64.260 63.100 -0.165 0.000 0.828 166 P CB -0.139 31.439 31.700 -0.203 0.000 0.783 167 F N -2.780 117.073 119.950 -0.161 0.000 2.512 167 F HA 0.114 4.641 4.527 -0.000 0.000 0.296 167 F C 1.130 176.592 175.800 -0.564 0.000 1.110 167 F CA 0.835 58.633 58.000 -0.335 0.000 1.446 167 F CB -0.476 38.279 39.000 -0.408 0.000 1.092 167 F HN -0.210 nan 8.300 nan 0.000 0.554 168 F N 0.223 120.170 119.950 -0.006 0.000 2.679 168 F HA 0.255 4.782 4.527 -0.000 0.000 0.354 168 F C 0.078 176.026 175.800 0.246 0.000 1.423 168 F CA -0.994 56.901 58.000 -0.174 0.000 1.141 168 F CB -0.288 38.465 39.000 -0.413 0.000 1.168 168 F HN -0.227 nan 8.300 nan 0.000 0.530 169 E N 0.336 120.738 120.200 0.336 0.000 2.376 169 E HA 0.372 4.722 4.350 0.000 0.000 0.266 169 E C 1.187 178.076 176.600 0.482 0.000 1.009 169 E CA 0.795 57.402 56.400 0.345 0.000 0.902 169 E CB 0.765 30.563 29.700 0.162 0.000 0.972 169 E HN 0.667 nan 8.360 nan 0.000 0.439 170 G N 3.178 112.259 108.800 0.467 0.000 2.225 170 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 170 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 170 G C 0.134 175.241 174.900 0.345 0.000 0.988 170 G CA -0.325 44.977 45.100 0.337 0.000 0.625 170 G HN 0.495 nan 8.290 nan 0.000 0.527 171 F N -0.283 119.845 119.950 0.298 0.000 2.485 171 F HA 0.548 5.075 4.527 0.000 0.000 0.327 171 F C 0.754 176.532 175.800 -0.036 0.000 1.203 171 F CA -0.299 57.806 58.000 0.175 0.000 1.295 171 F CB 0.688 39.854 39.000 0.277 0.000 1.191 171 F HN 0.121 nan 8.300 nan 0.000 0.588 172 L N 5.244 126.492 121.223 0.043 0.000 2.318 172 L HA 0.492 4.832 4.340 0.000 0.000 0.277 172 L C -2.401 174.338 176.870 -0.219 0.000 1.008 172 L CA -1.984 52.752 54.840 -0.173 0.000 0.846 172 L CB 0.621 42.618 42.059 -0.104 0.000 1.220 172 L HN 0.177 nan 8.230 nan 0.000 0.423 173 P HA 0.266 nan 4.420 nan 0.000 0.274 173 P C -0.947 176.244 177.300 -0.181 0.000 1.246 173 P CA -0.297 62.607 63.100 -0.326 0.000 0.795 173 P CB 1.358 32.765 31.700 -0.488 0.000 1.006 174 V N -3.074 116.789 119.914 -0.084 0.000 2.769 174 V HA 0.607 4.727 4.120 0.000 0.000 0.312 174 V C -2.697 173.383 176.094 -0.022 0.000 1.058 174 V CA -3.175 59.105 62.300 -0.033 0.000 0.952 174 V CB 1.096 32.933 31.823 0.024 0.000 1.019 174 V HN 0.332 nan 8.190 nan 0.000 0.445 175 P HA 0.305 nan 4.420 nan 0.000 0.275 175 P C 0.650 177.962 177.300 0.020 0.000 1.227 175 P CA 0.157 63.256 63.100 -0.001 0.000 0.781 175 P CB 1.268 32.967 31.700 -0.002 0.000 0.906 176 A N 3.737 126.570 122.820 0.022 0.000 1.978 176 A HA -0.176 4.144 4.320 0.000 0.000 0.220 176 A C 2.104 179.713 177.584 0.041 0.000 1.170 176 A CA 2.174 54.231 52.037 0.034 0.000 0.636 176 A CB -1.553 17.459 19.000 0.020 0.000 0.810 176 A HN 0.555 nan 8.150 nan 0.000 0.448 177 A N -0.351 122.486 122.820 0.028 0.000 1.969 177 A HA -0.112 4.208 4.320 0.000 0.000 0.218 177 A C 2.074 179.681 177.584 0.038 0.000 1.169 177 A CA 1.910 53.963 52.037 0.027 0.000 0.635 177 A CB -0.361 18.647 19.000 0.013 0.000 0.810 177 A HN 0.586 nan 8.150 nan 0.000 0.445 178 K N -0.243 120.178 120.400 0.035 0.000 2.062 178 K HA -0.047 4.273 4.320 0.000 0.000 0.205 178 K C 1.682 178.319 176.600 0.062 0.000 1.051 178 K CA 1.429 57.737 56.287 0.034 0.000 0.941 178 K CB -0.213 32.299 32.500 0.021 0.000 0.719 178 K HN 0.185 nan 8.250 nan 0.000 0.440 179 V N 1.482 121.453 119.914 0.095 0.000 2.343 179 V HA -0.232 3.888 4.120 0.000 0.000 0.247 179 V C 2.423 178.680 176.094 0.271 0.000 1.051 179 V CA 1.935 64.334 62.300 0.165 0.000 1.036 179 V CB -0.819 31.124 31.823 0.200 0.000 0.654 179 V HN 0.499 nan 8.190 nan 0.000 0.451 180 A N -0.202 122.745 122.820 0.212 0.000 2.024 180 A HA -0.244 4.076 4.320 0.000 0.000 0.220 180 A C 2.385 180.104 177.584 0.225 0.000 1.164 180 A CA 1.789 53.960 52.037 0.223 0.000 0.643 180 A CB -0.530 18.518 19.000 0.081 0.000 0.806 180 A HN 0.517 nan 8.150 nan 0.000 0.451 181 R N -0.790 119.789 120.500 0.132 0.000 2.115 181 R HA -0.058 4.282 4.340 0.000 0.000 0.230 181 R C 2.408 178.737 176.300 0.047 0.000 1.111 181 R CA 1.087 57.230 56.100 0.072 0.000 0.976 181 R CB -0.348 29.961 30.300 0.015 0.000 0.870 181 R HN 0.527 nan 8.270 nan 0.000 0.445 182 A N 0.189 123.031 122.820 0.037 0.000 1.969 182 A HA -0.107 4.213 4.320 0.000 0.000 0.218 182 A C 1.781 179.351 177.584 -0.024 0.000 1.169 182 A CA 0.958 52.937 52.037 -0.096 0.000 0.635 182 A CB -0.450 18.494 19.000 -0.093 0.000 0.810 182 A HN 0.192 nan 8.150 nan 0.000 0.445 183 F N 0.018 120.016 119.950 0.080 0.000 2.146 183 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 183 F C 2.376 178.248 175.800 0.120 0.000 1.096 183 F CA 1.742 59.809 58.000 0.112 0.000 1.275 183 F CB -0.204 38.854 39.000 0.096 0.000 1.008 183 F HN 0.362 nan 8.300 nan 0.000 0.480 184 E N 0.781 121.165 120.200 0.307 0.000 2.051 184 E HA -0.287 4.063 4.350 0.000 0.000 0.192 184 E C 2.310 179.075 176.600 0.274 0.000 0.991 184 E CA 1.354 57.947 56.400 0.322 0.000 0.799 184 E CB -0.135 29.690 29.700 0.209 0.000 0.748 184 E HN 0.324 nan 8.360 nan 0.000 0.449 185 K N 0.291 120.746 120.400 0.092 0.000 2.044 185 K HA -0.196 4.124 4.320 0.000 0.000 0.210 185 K C 2.333 178.968 176.600 0.059 0.000 1.049 185 K CA 1.721 57.993 56.287 -0.024 0.000 0.927 185 K CB -0.307 32.001 32.500 -0.320 0.000 0.713 185 K HN 0.022 nan 8.250 nan 0.000 0.443 186 S N -0.232 115.547 115.700 0.133 0.000 2.356 186 S HA -0.100 4.370 4.470 0.000 0.000 0.223 186 S C 1.901 176.564 174.600 0.105 0.000 1.032 186 S CA 1.436 59.776 58.200 0.234 0.000 1.005 186 S CB -0.181 63.161 63.200 0.237 0.000 0.867 186 S HN 0.229 nan 8.310 nan 0.000 0.449 187 V N 0.347 120.295 119.914 0.056 0.000 2.379 187 V HA 0.000 4.120 4.120 0.000 0.000 0.245 187 V C 1.888 177.772 176.094 -0.349 0.000 1.044 187 V CA 1.675 63.870 62.300 -0.176 0.000 1.036 187 V CB -0.767 30.881 31.823 -0.291 0.000 0.664 187 V HN 0.520 nan 8.190 nan 0.000 0.453 188 F N 0.187 120.161 119.950 0.040 0.000 2.717 188 F HA 0.435 4.962 4.527 0.000 0.000 0.295 188 F C 1.772 177.581 175.800 0.015 0.000 1.117 188 F CA 0.252 58.265 58.000 0.021 0.000 1.361 188 F CB -0.498 38.510 39.000 0.013 0.000 1.112 188 F HN 0.158 nan 8.300 nan 0.000 0.594 189 G N -0.401 108.492 108.800 0.156 0.000 2.494 189 G HA2 0.433 4.393 3.960 0.000 0.000 0.270 189 G HA3 0.433 4.393 3.960 0.000 0.000 0.270 189 G C 0.374 175.317 174.900 0.072 0.000 1.423 189 G CA 0.153 45.312 45.100 0.098 0.000 1.055 189 G HN 0.220 nan 8.290 nan 0.000 0.536 190 A N -1.455 121.404 122.820 0.065 0.000 2.661 190 A HA 0.400 4.720 4.320 0.000 0.000 0.278 190 A C 0.625 178.238 177.584 0.049 0.000 1.090 190 A CA -0.128 51.937 52.037 0.046 0.000 0.969 190 A CB 0.165 19.185 19.000 0.035 0.000 1.240 190 A HN 0.534 nan 8.150 nan 0.000 0.578 191 Q N -0.311 119.538 119.800 0.081 0.000 2.256 191 Q HA 0.586 4.926 4.340 0.000 0.000 0.232 191 Q C -0.256 175.773 176.000 0.047 0.000 0.965 191 Q CA -0.033 55.817 55.803 0.078 0.000 0.908 191 Q CB 1.284 30.110 28.738 0.147 0.000 1.209 191 Q HN 0.216 nan 8.270 nan 0.000 0.489 192 T N -1.570 112.986 114.554 0.003 0.000 2.868 192 T HA 0.505 4.855 4.350 0.000 0.000 0.306 192 T C 0.164 174.821 174.700 -0.072 0.000 1.224 192 T CA 0.336 62.418 62.100 -0.029 0.000 1.012 192 T CB 1.226 70.084 68.868 -0.016 0.000 1.221 192 T HN 0.860 nan 8.240 nan 0.000 0.499 193 G N 2.231 110.972 108.800 -0.098 0.000 2.187 193 G HA2 -0.170 3.790 3.960 0.000 0.000 0.261 193 G HA3 -0.170 3.790 3.960 0.000 0.000 0.261 193 G C -0.040 174.761 174.900 -0.165 0.000 1.000 193 G CA 0.564 45.591 45.100 -0.122 0.000 0.718 193 G HN 0.704 nan 8.290 nan 0.000 0.519 194 E N -0.066 119.976 120.200 -0.263 0.000 2.283 194 E HA 0.535 4.885 4.350 0.000 0.000 0.271 194 E C -0.116 176.187 176.600 -0.496 0.000 1.031 194 E CA -0.254 55.904 56.400 -0.404 0.000 0.868 194 E CB 1.685 31.022 29.700 -0.605 0.000 1.094 194 E HN 0.190 nan 8.360 nan 0.000 0.401 195 S N 2.158 117.621 115.700 -0.395 0.000 2.594 195 S HA 0.303 4.773 4.470 0.000 0.000 0.322 195 S C -1.273 173.169 174.600 -0.264 0.000 1.085 195 S CA -0.643 57.376 58.200 -0.301 0.000 1.116 195 S CB -0.178 62.940 63.200 -0.136 0.000 0.979 195 S HN 0.259 nan 8.310 nan 0.000 0.465 196 Y N 3.776 123.997 120.300 -0.131 0.000 2.556 196 Y HA 0.300 4.850 4.550 0.000 0.000 0.352 196 Y C 0.868 176.636 175.900 -0.219 0.000 1.006 196 Y CA -0.746 57.258 58.100 -0.161 0.000 1.277 196 Y CB 0.101 38.466 38.460 -0.158 0.000 1.136 196 Y HN 0.555 nan 8.280 nan 0.000 0.523 197 Q N 2.071 121.769 119.800 -0.171 0.000 2.288 197 Q HA 0.418 4.758 4.340 0.000 0.000 0.258 197 Q C -0.624 175.131 176.000 -0.408 0.000 0.957 197 Q CA -0.404 55.059 55.803 -0.566 0.000 0.919 197 Q CB 1.224 29.351 28.738 -1.019 0.000 1.185 197 Q HN 0.424 nan 8.270 nan 0.000 0.408 198 V N 4.703 124.464 119.914 -0.255 0.000 2.235 198 V HA 0.280 4.400 4.120 0.000 0.000 0.266 198 V C -0.705 175.495 176.094 0.176 0.000 1.055 198 V CA -0.587 61.690 62.300 -0.037 0.000 0.844 198 V CB -0.783 31.063 31.823 0.038 0.000 1.097 198 V HN 0.718 nan 8.190 nan 0.000 0.453 199 Y N 0.000 120.323 120.300 0.039 0.000 2.660 199 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 199 Y CA 0.000 58.125 58.100 0.042 0.000 1.940 199 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 199 Y HN 0.000 nan 8.280 nan 0.000 0.758