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 1non_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQKAVVMDEQ AIRRALTRIA HEIIERNKGI DGCVLVGIKT RGIYLARRLA DATA SEQUENCE ERIEQIEGAS VPVGELDITL YRXXXXXXXX XXXXXXXXXX VPFPVTERNV DATA SEQUENCE ILVDDVLFTG RTVRAAMDAV MDLGRPARIQ LAVLVDRGHR ELPIRADFVG DATA SEQUENCE KNVPTSRSEL IVVELSEVDG IDQVSIHEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.180 176.300 -0.200 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.039 0.000 1.302 2 Q N 4.046 123.627 119.800 -0.365 0.000 2.369 2 Q HA 0.158 4.498 4.340 0.000 0.000 0.247 2 Q C 0.281 176.093 176.000 -0.314 0.000 1.083 2 Q CA 0.083 55.467 55.803 -0.698 0.000 0.905 2 Q CB 0.603 29.017 28.738 -0.541 0.000 1.305 2 Q HN 0.634 nan 8.270 nan 0.000 0.465 3 K N 1.921 122.175 120.400 -0.243 0.000 2.404 3 K HA 0.404 4.725 4.320 0.000 0.000 0.194 3 K C -0.448 176.095 176.600 -0.094 0.000 1.023 3 K CA 0.388 56.601 56.287 -0.124 0.000 1.094 3 K CB 0.742 33.195 32.500 -0.078 0.000 0.841 3 K HN 0.343 nan 8.250 nan 0.000 0.523 4 A N 0.016 122.770 122.820 -0.110 0.000 2.580 4 A HA 0.414 4.734 4.320 0.000 0.000 0.301 4 A C -1.641 175.912 177.584 -0.051 0.000 1.054 4 A CA -0.866 51.134 52.037 -0.063 0.000 0.751 4 A CB 1.234 20.211 19.000 -0.039 0.000 1.275 4 A HN -0.037 nan 8.150 nan 0.000 0.403 5 V N 3.304 123.199 119.914 -0.032 0.000 2.350 5 V HA 0.303 4.423 4.120 0.000 0.000 0.276 5 V C 0.810 176.901 176.094 -0.006 0.000 1.028 5 V CA -0.060 62.232 62.300 -0.013 0.000 0.860 5 V CB 1.233 33.049 31.823 -0.012 0.000 0.990 5 V HN 0.825 nan 8.190 nan 0.000 0.453 6 V N 5.015 124.930 119.914 0.002 0.000 3.125 6 V HA 0.269 4.389 4.120 0.000 0.000 0.249 6 V C 0.521 176.618 176.094 0.005 0.000 1.113 6 V CA 1.164 63.465 62.300 0.002 0.000 1.106 6 V CB 0.044 31.869 31.823 0.004 0.000 0.768 6 V HN 0.743 nan 8.190 nan 0.000 0.468 7 M N 1.151 120.756 119.600 0.007 0.000 2.271 7 M HA 0.381 4.861 4.480 0.000 0.000 0.285 7 M C -1.669 174.635 176.300 0.007 0.000 1.059 7 M CA -0.606 54.699 55.300 0.007 0.000 0.940 7 M CB 2.480 35.086 32.600 0.010 0.000 1.636 7 M HN 0.182 nan 8.290 nan 0.000 0.460 8 D N 1.275 121.677 120.400 0.004 0.000 2.440 8 D HA 0.199 4.839 4.640 0.000 0.000 0.258 8 D C 0.640 176.941 176.300 0.002 0.000 1.092 8 D CA -0.509 53.492 54.000 0.002 0.000 1.016 8 D CB 0.833 41.633 40.800 0.000 0.000 1.141 8 D HN 0.763 nan 8.370 nan 0.000 0.552 9 E N -0.295 119.905 120.200 -0.001 0.000 2.086 9 E HA -0.391 3.959 4.350 0.000 0.000 0.205 9 E C 1.780 178.380 176.600 -0.000 0.000 1.027 9 E CA 1.939 58.338 56.400 -0.002 0.000 0.830 9 E CB -0.010 29.687 29.700 -0.005 0.000 0.751 9 E HN 0.600 nan 8.360 nan 0.000 0.456 10 Q N -0.318 119.482 119.800 -0.000 0.000 2.096 10 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 10 Q C 2.065 178.067 176.000 0.003 0.000 0.982 10 Q CA 1.710 57.513 55.803 0.001 0.000 0.850 10 Q CB -0.237 28.501 28.738 -0.000 0.000 0.901 10 Q HN 0.401 nan 8.270 nan 0.000 0.422 11 A N 0.503 123.325 122.820 0.004 0.000 1.902 11 A HA -0.161 4.159 4.320 0.000 0.000 0.217 11 A C 1.970 179.560 177.584 0.009 0.000 1.181 11 A CA 1.313 53.354 52.037 0.006 0.000 0.623 11 A CB -0.614 18.390 19.000 0.006 0.000 0.818 11 A HN 0.485 nan 8.150 nan 0.000 0.443 12 I N -1.089 119.486 120.570 0.009 0.000 2.252 12 I HA -0.244 3.927 4.170 0.000 0.000 0.245 12 I C 2.702 178.826 176.117 0.012 0.000 1.102 12 I CA 1.650 62.957 61.300 0.011 0.000 1.385 12 I CB -0.335 37.670 38.000 0.008 0.000 1.064 12 I HN 0.395 nan 8.210 nan 0.000 0.414 13 R N 1.313 121.818 120.500 0.009 0.000 2.080 13 R HA -0.174 4.166 4.340 0.000 0.000 0.236 13 R C 2.464 178.773 176.300 0.015 0.000 1.137 13 R CA 1.664 57.770 56.100 0.010 0.000 0.943 13 R CB -0.145 30.159 30.300 0.006 0.000 0.846 13 R HN 0.248 nan 8.270 nan 0.000 0.431 14 R N -0.330 120.177 120.500 0.013 0.000 2.148 14 R HA -0.028 4.312 4.340 0.000 0.000 0.227 14 R C 2.244 178.556 176.300 0.021 0.000 1.103 14 R CA 1.031 57.140 56.100 0.014 0.000 0.983 14 R CB -0.162 30.141 30.300 0.006 0.000 0.874 14 R HN 0.306 nan 8.270 nan 0.000 0.451 15 A N 1.194 124.027 122.820 0.022 0.000 1.897 15 A HA -0.061 4.259 4.320 0.000 0.000 0.215 15 A C 2.143 179.747 177.584 0.034 0.000 1.181 15 A CA 0.840 52.894 52.037 0.029 0.000 0.620 15 A CB -0.354 18.662 19.000 0.027 0.000 0.821 15 A HN 0.140 nan 8.150 nan 0.000 0.443 16 L N -0.714 120.525 121.223 0.027 0.000 2.056 16 L HA -0.149 4.191 4.340 0.000 0.000 0.207 16 L C 2.781 179.668 176.870 0.028 0.000 1.078 16 L CA 1.735 56.587 54.840 0.019 0.000 0.749 16 L CB -0.826 41.240 42.059 0.012 0.000 0.901 16 L HN 0.334 nan 8.230 nan 0.000 0.433 17 T N -0.916 113.668 114.554 0.049 0.000 2.746 17 T HA -0.227 4.123 4.350 0.000 0.000 0.267 17 T C 2.033 176.844 174.700 0.186 0.000 1.039 17 T CA 1.194 63.356 62.100 0.102 0.000 1.142 17 T CB -0.210 68.715 68.868 0.096 0.000 0.866 17 T HN 0.248 nan 8.240 nan 0.000 0.444 18 R N 0.599 121.164 120.500 0.108 0.000 2.096 18 R HA -0.008 4.332 4.340 0.000 0.000 0.235 18 R C 2.396 178.764 176.300 0.114 0.000 1.127 18 R CA 1.190 57.351 56.100 0.102 0.000 0.968 18 R CB -0.439 29.891 30.300 0.049 0.000 0.861 18 R HN 0.407 nan 8.270 nan 0.000 0.440 19 I N 0.765 121.374 120.570 0.065 0.000 2.226 19 I HA -0.255 3.915 4.170 0.000 0.000 0.245 19 I C 2.577 178.630 176.117 -0.107 0.000 1.100 19 I CA 1.231 62.535 61.300 0.007 0.000 1.374 19 I CB -0.415 37.577 38.000 -0.014 0.000 1.057 19 I HN 0.262 nan 8.210 nan 0.000 0.413 20 A N 0.266 123.039 122.820 -0.079 0.000 1.883 20 A HA -0.253 4.068 4.320 0.000 0.000 0.217 20 A C 2.207 179.680 177.584 -0.185 0.000 1.186 20 A CA 1.610 53.546 52.037 -0.167 0.000 0.624 20 A CB -1.012 17.891 19.000 -0.162 0.000 0.822 20 A HN 0.442 nan 8.150 nan 0.000 0.444 21 H N -0.651 118.382 119.070 -0.062 0.000 2.387 21 H HA -0.087 4.469 4.556 0.000 0.000 0.299 21 H C 2.094 177.412 175.328 -0.018 0.000 1.090 21 H CA 1.634 57.663 56.048 -0.032 0.000 1.332 21 H CB -0.048 29.708 29.762 -0.010 0.000 1.386 21 H HN 0.675 nan 8.280 nan 0.000 0.516 22 E N 0.615 120.882 120.200 0.112 0.000 2.031 22 E HA -0.127 4.223 4.350 0.000 0.000 0.193 22 E C 2.413 179.072 176.600 0.098 0.000 0.994 22 E CA 0.693 57.186 56.400 0.155 0.000 0.800 22 E CB 0.007 29.875 29.700 0.279 0.000 0.752 22 E HN 0.354 nan 8.360 nan 0.000 0.447 23 I N 1.096 121.510 120.570 -0.260 0.000 2.118 23 I HA -0.342 3.828 4.170 0.000 0.000 0.241 23 I C 2.436 178.487 176.117 -0.110 0.000 1.070 23 I CA 1.334 62.372 61.300 -0.436 0.000 1.327 23 I CB -0.339 37.286 38.000 -0.625 0.000 1.034 23 I HN 0.147 nan 8.210 nan 0.000 0.405 24 I N 0.244 120.749 120.570 -0.108 0.000 2.286 24 I HA -0.305 3.865 4.170 0.000 0.000 0.248 24 I C 2.633 178.752 176.117 0.004 0.000 1.115 24 I CA 1.443 62.708 61.300 -0.059 0.000 1.392 24 I CB -0.468 37.478 38.000 -0.090 0.000 1.065 24 I HN 0.334 nan 8.210 nan 0.000 0.418 25 E N 1.404 121.627 120.200 0.039 0.000 2.077 25 E HA -0.219 4.131 4.350 0.000 0.000 0.193 25 E C 2.321 178.969 176.600 0.079 0.000 0.989 25 E CA 1.124 57.565 56.400 0.067 0.000 0.800 25 E CB 0.082 29.837 29.700 0.092 0.000 0.746 25 E HN 0.430 nan 8.360 nan 0.000 0.452 26 R N -0.033 120.542 120.500 0.125 0.000 2.189 26 R HA 0.034 4.374 4.340 0.000 0.000 0.218 26 R C 1.276 177.632 176.300 0.094 0.000 1.074 26 R CA 0.725 56.901 56.100 0.128 0.000 0.991 26 R CB 0.001 30.429 30.300 0.213 0.000 0.883 26 R HN 0.156 nan 8.270 nan 0.000 0.457 27 N N 0.870 119.617 118.700 0.079 0.000 2.230 27 N HA 0.037 4.777 4.740 0.000 0.000 0.202 27 N C -0.507 175.021 175.510 0.029 0.000 1.119 27 N CA 0.095 53.175 53.050 0.050 0.000 0.851 27 N CB 0.636 39.147 38.487 0.040 0.000 0.990 27 N HN 0.046 nan 8.380 nan 0.000 0.497 28 K N 0.679 121.097 120.400 0.029 0.000 3.148 28 K HA -0.204 4.116 4.320 0.000 0.000 0.267 28 K C 0.564 177.169 176.600 0.009 0.000 0.996 28 K CA 0.489 56.788 56.287 0.020 0.000 0.737 28 K CB -1.489 31.022 32.500 0.019 0.000 1.308 28 K HN 0.534 nan 8.250 nan 0.000 0.470 29 G N -0.068 108.733 108.800 0.002 0.000 2.362 29 G HA2 -0.076 3.884 3.960 0.000 0.000 0.517 29 G HA3 -0.076 3.884 3.960 0.000 0.000 0.517 29 G C 0.137 175.025 174.900 -0.019 0.000 1.256 29 G CA -0.426 44.667 45.100 -0.012 0.000 1.027 29 G HN 0.485 nan 8.290 nan 0.000 0.491 30 I N -2.739 117.816 120.570 -0.025 0.000 4.240 30 I HA 0.355 4.525 4.170 0.000 0.000 0.331 30 I C 0.285 176.391 176.117 -0.017 0.000 1.381 30 I CA -0.161 61.121 61.300 -0.030 0.000 1.136 30 I CB 0.738 38.709 38.000 -0.047 0.000 1.137 30 I HN 0.326 nan 8.210 nan 0.000 0.411 31 D N 3.380 123.775 120.400 -0.009 0.000 2.581 31 D HA 0.042 4.683 4.640 0.000 0.000 0.238 31 D C 1.488 177.789 176.300 0.002 0.000 1.145 31 D CA 2.083 56.081 54.000 -0.003 0.000 0.866 31 D CB 0.750 41.550 40.800 0.000 0.000 1.151 31 D HN 0.626 nan 8.370 nan 0.000 0.500 32 G N 2.938 111.740 108.800 0.004 0.000 2.162 32 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 32 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 32 G C 0.509 175.415 174.900 0.010 0.000 0.976 32 G CA 0.362 45.468 45.100 0.011 0.000 0.655 32 G HN 0.669 nan 8.290 nan 0.000 0.533 33 C N 0.103 119.402 119.300 -0.001 0.000 2.401 33 C HA 0.736 5.196 4.460 0.000 0.000 0.365 33 C C 0.718 175.697 174.990 -0.018 0.000 1.250 33 C CA -0.647 58.365 59.018 -0.010 0.000 2.131 33 C CB 1.294 29.018 27.740 -0.026 0.000 2.445 33 C HN 0.392 nan 8.230 nan 0.000 0.550 34 V N 4.379 124.275 119.914 -0.029 0.000 2.638 34 V HA 0.448 4.568 4.120 0.000 0.000 0.306 34 V C -0.427 175.598 176.094 -0.116 0.000 1.052 34 V CA -0.380 61.888 62.300 -0.054 0.000 0.885 34 V CB 1.748 33.560 31.823 -0.018 0.000 0.999 34 V HN 0.686 nan 8.190 nan 0.000 0.424 35 L N 4.815 125.952 121.223 -0.144 0.000 2.295 35 L HA 0.695 5.035 4.340 0.000 0.000 0.285 35 L C -0.828 175.879 176.870 -0.271 0.000 1.035 35 L CA -0.683 54.056 54.840 -0.168 0.000 0.806 35 L CB 1.843 43.826 42.059 -0.127 0.000 1.214 35 L HN 0.380 nan 8.230 nan 0.000 0.426 36 V N 2.408 122.148 119.914 -0.289 0.000 2.447 36 V HA 0.496 4.617 4.120 0.000 0.000 0.292 36 V C 0.421 176.387 176.094 -0.214 0.000 1.021 36 V CA -0.599 61.468 62.300 -0.387 0.000 0.850 36 V CB 1.474 32.954 31.823 -0.572 0.000 1.005 36 V HN 0.854 nan 8.190 nan 0.000 0.426 37 G N 4.588 113.288 108.800 -0.167 0.000 2.400 37 G HA2 0.771 4.731 3.960 0.000 0.000 0.301 37 G HA3 0.771 4.731 3.960 0.000 0.000 0.301 37 G C -0.387 174.463 174.900 -0.084 0.000 1.154 37 G CA -0.544 44.492 45.100 -0.105 0.000 0.852 37 G HN 0.828 nan 8.290 nan 0.000 0.511 38 I N -1.665 118.873 120.570 -0.052 0.000 3.217 38 I HA 0.697 4.867 4.170 0.000 0.000 0.308 38 I C 0.796 176.902 176.117 -0.018 0.000 1.091 38 I CA -1.150 60.133 61.300 -0.028 0.000 1.013 38 I CB 1.545 39.535 38.000 -0.016 0.000 1.250 38 I HN 0.648 nan 8.210 nan 0.000 0.496 39 K N -0.287 120.114 120.400 0.002 0.000 1.804 39 K HA -0.268 4.052 4.320 0.000 0.000 0.138 39 K C 1.053 177.646 176.600 -0.012 0.000 0.925 39 K CA 2.514 58.807 56.287 0.010 0.000 0.308 39 K CB -1.696 30.819 32.500 0.023 0.000 0.710 39 K HN 0.898 nan 8.250 nan 0.000 0.806 40 T N -0.922 113.630 114.554 -0.004 0.000 3.321 40 T HA 0.135 4.485 4.350 0.000 0.000 0.251 40 T C 1.466 176.157 174.700 -0.016 0.000 0.999 40 T CA 0.452 62.538 62.100 -0.024 0.000 1.186 40 T CB 0.017 68.918 68.868 0.054 0.000 1.163 40 T HN 0.258 nan 8.240 nan 0.000 0.399 41 R N 1.188 121.750 120.500 0.103 0.000 2.152 41 R HA 0.036 4.376 4.340 0.000 0.000 0.232 41 R C 2.537 178.899 176.300 0.104 0.000 1.117 41 R CA 1.194 57.408 56.100 0.190 0.000 0.981 41 R CB -0.444 29.938 30.300 0.137 0.000 0.870 41 R HN 0.404 nan 8.270 nan 0.000 0.451 42 G N 1.253 110.070 108.800 0.028 0.000 2.408 42 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 42 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 42 G C 1.420 176.299 174.900 -0.035 0.000 1.150 42 G CA 0.450 45.552 45.100 0.003 0.000 0.776 42 G HN 0.167 nan 8.290 nan 0.000 0.542 43 I N -0.566 119.940 120.570 -0.107 0.000 2.226 43 I HA -0.186 3.985 4.170 0.000 0.000 0.245 43 I C 2.418 178.436 176.117 -0.164 0.000 1.100 43 I CA 0.973 62.161 61.300 -0.187 0.000 1.374 43 I CB -0.285 37.526 38.000 -0.314 0.000 1.057 43 I HN 0.100 nan 8.210 nan 0.000 0.413 44 Y N 0.702 120.996 120.300 -0.011 0.000 2.242 44 Y HA -0.144 4.407 4.550 0.000 0.000 0.291 44 Y C 2.380 178.270 175.900 -0.016 0.000 1.137 44 Y CA 1.095 59.188 58.100 -0.011 0.000 1.181 44 Y CB -0.655 37.801 38.460 -0.006 0.000 0.989 44 Y HN 0.069 nan 8.280 nan 0.000 0.527 45 L N -1.094 120.208 121.223 0.131 0.000 2.141 45 L HA -0.182 4.158 4.340 0.000 0.000 0.209 45 L C 2.586 179.467 176.870 0.018 0.000 1.094 45 L CA 0.965 55.844 54.840 0.064 0.000 0.763 45 L CB -0.729 41.358 42.059 0.047 0.000 0.908 45 L HN 0.205 nan 8.230 nan 0.000 0.437 46 A N 0.262 123.078 122.820 -0.007 0.000 1.898 46 A HA -0.176 4.145 4.320 0.000 0.000 0.216 46 A C 2.374 179.938 177.584 -0.033 0.000 1.181 46 A CA 1.236 53.248 52.037 -0.043 0.000 0.620 46 A CB -0.378 18.578 19.000 -0.075 0.000 0.819 46 A HN 0.294 nan 8.150 nan 0.000 0.442 47 R N -0.535 119.961 120.500 -0.008 0.000 2.096 47 R HA -0.086 4.254 4.340 0.000 0.000 0.235 47 R C 2.469 178.775 176.300 0.010 0.000 1.127 47 R CA 1.541 57.645 56.100 0.006 0.000 0.968 47 R CB -0.278 30.047 30.300 0.043 0.000 0.861 47 R HN 0.498 nan 8.270 nan 0.000 0.440 48 R N 0.534 121.048 120.500 0.024 0.000 2.062 48 R HA -0.075 4.265 4.340 0.000 0.000 0.231 48 R C 2.409 178.699 176.300 -0.015 0.000 1.136 48 R CA 1.218 57.325 56.100 0.012 0.000 0.948 48 R CB -0.528 29.785 30.300 0.022 0.000 0.845 48 R HN 0.199 nan 8.270 nan 0.000 0.430 49 L N 0.527 121.733 121.223 -0.029 0.000 2.042 49 L HA -0.207 4.133 4.340 0.000 0.000 0.210 49 L C 2.748 179.576 176.870 -0.071 0.000 1.076 49 L CA 1.339 56.142 54.840 -0.061 0.000 0.749 49 L CB -0.656 41.352 42.059 -0.085 0.000 0.893 49 L HN 0.282 nan 8.230 nan 0.000 0.432 50 A N -0.203 122.582 122.820 -0.059 0.000 1.902 50 A HA -0.279 4.041 4.320 0.000 0.000 0.217 50 A C 2.265 179.821 177.584 -0.047 0.000 1.181 50 A CA 1.960 53.963 52.037 -0.057 0.000 0.623 50 A CB -0.553 18.420 19.000 -0.045 0.000 0.818 50 A HN 0.503 nan 8.150 nan 0.000 0.443 51 E N -0.336 119.845 120.200 -0.032 0.000 2.077 51 E HA -0.223 4.127 4.350 0.000 0.000 0.193 51 E C 2.252 178.831 176.600 -0.035 0.000 0.989 51 E CA 1.195 57.580 56.400 -0.024 0.000 0.800 51 E CB -0.118 29.576 29.700 -0.010 0.000 0.746 51 E HN 0.597 nan 8.360 nan 0.000 0.452 52 R N 0.031 120.505 120.500 -0.044 0.000 2.092 52 R HA -0.059 4.281 4.340 0.000 0.000 0.231 52 R C 2.476 178.717 176.300 -0.098 0.000 1.119 52 R CA 1.369 57.434 56.100 -0.057 0.000 0.970 52 R CB -0.209 30.059 30.300 -0.053 0.000 0.864 52 R HN 0.321 nan 8.270 nan 0.000 0.440 53 I N 0.500 121.005 120.570 -0.108 0.000 2.493 53 I HA -0.202 3.968 4.170 0.000 0.000 0.254 53 I C 2.112 178.171 176.117 -0.095 0.000 1.160 53 I CA 1.134 62.356 61.300 -0.130 0.000 1.445 53 I CB -0.198 37.728 38.000 -0.124 0.000 1.086 53 I HN 0.235 nan 8.210 nan 0.000 0.433 54 E N 0.603 120.763 120.200 -0.067 0.000 2.106 54 E HA -0.205 4.145 4.350 0.000 0.000 0.192 54 E C 1.981 178.555 176.600 -0.043 0.000 0.984 54 E CA 0.867 57.239 56.400 -0.047 0.000 0.806 54 E CB 0.111 29.791 29.700 -0.033 0.000 0.750 54 E HN 0.493 nan 8.360 nan 0.000 0.458 55 Q N -0.317 119.456 119.800 -0.044 0.000 2.488 55 Q HA -0.056 4.285 4.340 0.000 0.000 0.211 55 Q C 1.835 177.812 176.000 -0.038 0.000 0.967 55 Q CA 0.756 56.540 55.803 -0.031 0.000 0.926 55 Q CB 0.224 28.950 28.738 -0.020 0.000 0.992 55 Q HN 0.448 nan 8.270 nan 0.000 0.506 56 I N -0.241 120.286 120.570 -0.071 0.000 3.445 56 I HA -0.028 4.143 4.170 0.000 0.000 0.288 56 I C 1.516 177.596 176.117 -0.062 0.000 1.198 56 I CA 0.331 61.580 61.300 -0.085 0.000 1.417 56 I CB 0.340 38.215 38.000 -0.208 0.000 1.205 56 I HN -0.048 nan 8.210 nan 0.000 0.448 57 E N 0.821 120.983 120.200 -0.063 0.000 2.473 57 E HA 0.174 4.524 4.350 0.000 0.000 0.204 57 E C 1.204 177.786 176.600 -0.030 0.000 0.994 57 E CA 0.574 56.948 56.400 -0.045 0.000 0.945 57 E CB 0.703 30.372 29.700 -0.051 0.000 0.990 57 E HN 0.394 nan 8.360 nan 0.000 0.493 58 G N 1.547 110.329 108.800 -0.029 0.000 2.225 58 G HA2 -0.145 3.815 3.960 0.000 0.000 0.264 58 G HA3 -0.145 3.815 3.960 0.000 0.000 0.264 58 G C 0.165 175.054 174.900 -0.018 0.000 1.060 58 G CA 0.440 45.529 45.100 -0.020 0.000 0.833 58 G HN 0.548 nan 8.290 nan 0.000 0.498 59 A N -1.101 121.705 122.820 -0.023 0.000 2.594 59 A HA 0.936 5.256 4.320 0.000 0.000 0.296 59 A C 0.045 177.614 177.584 -0.024 0.000 1.061 59 A CA 0.541 52.567 52.037 -0.019 0.000 0.689 59 A CB 0.821 19.810 19.000 -0.017 0.000 1.280 59 A HN 1.985 nan 8.150 nan 0.000 0.406 60 S N 0.589 116.278 115.700 -0.018 0.000 2.586 60 S HA 0.657 5.127 4.470 0.000 0.000 0.274 60 S C -0.190 174.397 174.600 -0.021 0.000 1.281 60 S CA -0.473 57.715 58.200 -0.020 0.000 1.035 60 S CB 1.143 64.336 63.200 -0.012 0.000 0.962 60 S HN 1.245 nan 8.310 nan 0.000 0.512 61 V N 3.956 123.853 119.914 -0.029 0.000 2.427 61 V HA 0.417 4.537 4.120 0.000 0.000 0.286 61 V C -2.173 173.907 176.094 -0.023 0.000 1.034 61 V CA -1.937 60.344 62.300 -0.032 0.000 0.893 61 V CB 0.925 32.716 31.823 -0.053 0.000 0.982 61 V HN 0.813 nan 8.190 nan 0.000 0.452 62 P HA 0.149 nan 4.420 nan 0.000 0.267 62 P C -0.919 176.369 177.300 -0.021 0.000 1.200 62 P CA 0.073 63.180 63.100 0.011 0.000 0.772 62 P CB 0.513 32.242 31.700 0.049 0.000 0.855 63 V N 3.022 122.930 119.914 -0.010 0.000 2.407 63 V HA 0.629 4.749 4.120 0.000 0.000 0.291 63 V C 0.645 176.721 176.094 -0.030 0.000 1.018 63 V CA -0.338 61.929 62.300 -0.055 0.000 0.842 63 V CB 1.569 33.366 31.823 -0.043 0.000 0.996 63 V HN 0.740 nan 8.190 nan 0.000 0.426 64 G N 3.453 112.147 108.800 -0.175 0.000 2.471 64 G HA2 0.782 4.742 3.960 0.000 0.000 0.332 64 G HA3 0.782 4.742 3.960 0.000 0.000 0.332 64 G C -0.998 173.834 174.900 -0.114 0.000 1.176 64 G CA -0.496 44.543 45.100 -0.101 0.000 0.949 64 G HN 0.634 nan 8.290 nan 0.000 0.488 65 E N -0.510 119.741 120.200 0.084 0.000 2.248 65 E HA 0.444 4.794 4.350 0.000 0.000 0.267 65 E C -1.627 175.038 176.600 0.109 0.000 0.877 65 E CA -0.738 55.681 56.400 0.030 0.000 0.759 65 E CB 2.859 32.567 29.700 0.013 0.000 1.182 65 E HN 0.192 nan 8.360 nan 0.000 0.418 66 L N 2.785 124.036 121.223 0.046 0.000 2.376 66 L HA 0.302 4.642 4.340 0.000 0.000 0.275 66 L C -1.107 175.800 176.870 0.061 0.000 0.987 66 L CA -0.425 54.464 54.840 0.082 0.000 0.828 66 L CB 1.579 43.669 42.059 0.052 0.000 1.249 66 L HN 0.472 nan 8.230 nan 0.000 0.409 67 D N 4.997 125.451 120.400 0.090 0.000 2.313 67 D HA 0.168 4.808 4.640 0.000 0.000 0.239 67 D C 0.643 177.029 176.300 0.143 0.000 1.142 67 D CA -0.276 53.776 54.000 0.086 0.000 0.847 67 D CB 1.135 41.979 40.800 0.072 0.000 1.082 67 D HN 0.438 nan 8.370 nan 0.000 0.480 68 I N 2.862 123.508 120.570 0.127 0.000 3.462 68 I HA -0.124 4.046 4.170 0.000 0.000 0.290 68 I C 2.215 178.448 176.117 0.193 0.000 1.236 68 I CA 0.366 61.783 61.300 0.194 0.000 1.418 68 I CB -0.975 37.086 38.000 0.102 0.000 1.102 68 I HN 0.385 nan 8.210 nan 0.000 0.441 69 T N 3.504 118.124 114.554 0.110 0.000 2.718 69 T HA -0.158 4.192 4.350 0.000 0.000 0.266 69 T C 1.410 176.143 174.700 0.056 0.000 1.033 69 T CA 1.113 63.256 62.100 0.072 0.000 1.151 69 T CB -0.410 68.484 68.868 0.043 0.000 0.853 69 T HN 0.236 nan 8.240 nan 0.000 0.466 70 L N -1.275 119.972 121.223 0.040 0.000 2.934 70 L HA 0.448 4.788 4.340 0.000 0.000 0.233 70 L C 0.007 176.723 176.870 -0.257 0.000 1.358 70 L CA 0.324 55.107 54.840 -0.095 0.000 1.233 70 L CB -1.418 40.550 42.059 -0.152 0.000 1.594 70 L HN 0.165 nan 8.230 nan 0.000 0.439 71 Y N -0.195 120.111 120.300 0.010 0.000 2.508 71 Y HA 0.212 4.762 4.550 0.000 0.000 0.292 71 Y C 1.200 177.104 175.900 0.008 0.000 1.038 71 Y CA 0.109 58.215 58.100 0.010 0.000 0.969 71 Y CB 0.303 38.772 38.460 0.014 0.000 1.388 71 Y HN 0.386 nan 8.280 nan 0.000 0.570 92 P HA 0.345 nan 4.420 nan 0.000 0.200 92 P C 0.538 177.418 177.300 -0.700 0.000 1.204 92 P CA 1.208 64.131 63.100 -0.296 0.000 0.886 92 P CB -0.235 31.424 31.700 -0.068 0.000 0.718 93 F N -3.663 116.283 119.950 -0.006 0.000 1.678 93 F HA -0.157 4.370 4.527 0.000 0.000 0.224 93 F C -2.822 172.975 175.800 -0.005 0.000 0.736 93 F CA -1.739 56.256 58.000 -0.007 0.000 0.706 93 F CB -2.879 36.115 39.000 -0.010 0.000 1.167 93 F HN 0.014 nan 8.300 nan 0.000 0.688 94 P HA 0.419 nan 4.420 nan 0.000 0.275 94 P C 0.150 177.564 177.300 0.189 0.000 1.228 94 P CA -0.416 62.745 63.100 0.102 0.000 0.786 94 P CB 1.641 33.389 31.700 0.079 0.000 0.927 95 V N 0.515 120.494 119.914 0.108 0.000 3.054 95 V HA 0.031 4.151 4.120 0.000 0.000 0.227 95 V C 0.515 176.654 176.094 0.074 0.000 1.252 95 V CA 0.760 63.140 62.300 0.133 0.000 1.279 95 V CB -0.703 31.187 31.823 0.112 0.000 1.118 95 V HN 0.466 nan 8.190 nan 0.000 0.504 96 T N 1.896 116.476 114.554 0.043 0.000 2.822 96 T HA 0.094 4.444 4.350 0.000 0.000 0.288 96 T C 0.754 175.472 174.700 0.030 0.000 0.991 96 T CA 1.310 63.428 62.100 0.030 0.000 1.176 96 T CB 0.085 68.963 68.868 0.016 0.000 0.951 96 T HN 0.600 nan 8.240 nan 0.000 0.526 97 E N 0.892 121.108 120.200 0.027 0.000 3.801 97 E HA -0.185 4.165 4.350 0.000 0.000 0.319 97 E C 0.013 176.630 176.600 0.027 0.000 0.784 97 E CA 1.016 57.430 56.400 0.023 0.000 1.183 97 E CB -0.340 29.371 29.700 0.019 0.000 1.601 97 E HN 0.484 nan 8.360 nan 0.000 0.441 98 R N 0.272 120.793 120.500 0.036 0.000 2.674 98 R HA 0.392 4.732 4.340 0.000 0.000 0.266 98 R C 0.143 176.463 176.300 0.033 0.000 1.016 98 R CA -0.694 55.429 56.100 0.038 0.000 1.062 98 R CB 0.570 30.904 30.300 0.056 0.000 1.142 98 R HN 0.095 nan 8.270 nan 0.000 0.517 99 N N 1.569 120.285 118.700 0.027 0.000 2.645 99 N HA 0.064 4.804 4.740 0.000 0.000 0.233 99 N C -1.123 174.396 175.510 0.016 0.000 1.058 99 N CA -0.096 52.969 53.050 0.025 0.000 0.942 99 N CB 0.571 39.074 38.487 0.026 0.000 1.210 99 N HN 0.159 nan 8.380 nan 0.000 0.512 100 V N 5.722 125.645 119.914 0.015 0.000 2.427 100 V HA 0.232 4.352 4.120 0.000 0.000 0.268 100 V C 0.805 176.889 176.094 -0.018 0.000 1.046 100 V CA -0.317 61.975 62.300 -0.014 0.000 0.970 100 V CB 0.406 32.228 31.823 -0.002 0.000 1.001 100 V HN 0.445 nan 8.190 nan 0.000 0.476 101 I N 6.658 127.202 120.570 -0.044 0.000 2.307 101 I HA 0.293 4.463 4.170 0.000 0.000 0.287 101 I C 0.102 176.187 176.117 -0.052 0.000 1.054 101 I CA -0.254 61.037 61.300 -0.014 0.000 1.218 101 I CB 0.787 38.775 38.000 -0.021 0.000 1.398 101 I HN 0.401 nan 8.210 nan 0.000 0.475 102 L N 6.664 127.869 121.223 -0.029 0.000 2.461 102 L HA 0.292 4.633 4.340 0.000 0.000 0.272 102 L C -0.248 176.610 176.870 -0.020 0.000 1.197 102 L CA -0.174 54.637 54.840 -0.048 0.000 0.836 102 L CB 0.826 42.867 42.059 -0.030 0.000 1.105 102 L HN 0.298 nan 8.230 nan 0.000 0.477 103 V N 1.764 121.654 119.914 -0.039 0.000 2.623 103 V HA 0.470 4.590 4.120 0.000 0.000 0.304 103 V C -0.791 175.297 176.094 -0.010 0.000 1.054 103 V CA -0.601 61.689 62.300 -0.018 0.000 0.882 103 V CB 1.995 33.794 31.823 -0.040 0.000 1.002 103 V HN 0.691 nan 8.190 nan 0.000 0.424 104 D N 1.510 121.919 120.400 0.014 0.000 2.570 104 D HA 0.350 4.991 4.640 0.000 0.000 0.244 104 D C 0.241 176.561 176.300 0.035 0.000 1.178 104 D CA -0.324 53.689 54.000 0.022 0.000 0.881 104 D CB 2.616 43.433 40.800 0.027 0.000 1.453 104 D HN 0.590 nan 8.370 nan 0.000 0.447 105 D N -0.093 120.331 120.400 0.039 0.000 2.110 105 D HA -0.037 4.603 4.640 0.000 0.000 0.202 105 D C 0.490 176.813 176.300 0.038 0.000 0.975 105 D CA 0.952 54.976 54.000 0.040 0.000 0.839 105 D CB -0.030 40.794 40.800 0.041 0.000 0.996 105 D HN 0.103 nan 8.370 nan 0.000 0.464 106 V N 0.696 120.636 119.914 0.042 0.000 2.656 106 V HA 0.359 4.479 4.120 0.000 0.000 0.307 106 V C -0.863 175.279 176.094 0.080 0.000 1.051 106 V CA -1.150 61.178 62.300 0.046 0.000 0.893 106 V CB 2.239 34.074 31.823 0.019 0.000 0.999 106 V HN 0.167 nan 8.190 nan 0.000 0.426 107 L N 4.529 125.807 121.223 0.091 0.000 2.287 107 L HA 0.559 4.899 4.340 0.000 0.000 0.287 107 L C -0.651 176.351 176.870 0.219 0.000 1.022 107 L CA 0.456 55.371 54.840 0.124 0.000 0.814 107 L CB 0.621 42.732 42.059 0.087 0.000 1.217 107 L HN 0.667 nan 8.230 nan 0.000 0.420 108 F N 1.654 121.628 119.950 0.039 0.000 2.056 108 F HA 0.089 4.616 4.527 0.000 0.000 0.210 108 F C 1.694 177.530 175.800 0.060 0.000 1.238 108 F CA 0.391 58.426 58.000 0.059 0.000 1.288 108 F CB 0.661 39.691 39.000 0.050 0.000 1.811 108 F HN 0.505 nan 8.300 nan 0.000 0.251 109 T N -1.577 112.861 114.554 -0.193 0.000 2.951 109 T HA 0.160 4.510 4.350 0.000 0.000 0.268 109 T C 1.492 176.149 174.700 -0.073 0.000 1.073 109 T CA 1.147 63.088 62.100 -0.264 0.000 1.134 109 T CB -0.195 68.448 68.868 -0.376 0.000 0.884 109 T HN 1.043 nan 8.240 nan 0.000 0.479 110 G N 1.436 110.231 108.800 -0.008 0.000 2.175 110 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 110 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 110 G C 1.007 175.903 174.900 -0.006 0.000 0.982 110 G CA 0.312 45.417 45.100 0.008 0.000 0.641 110 G HN 0.549 nan 8.290 nan 0.000 0.527 111 R N -0.156 120.333 120.500 -0.020 0.000 2.148 111 R HA 0.035 4.375 4.340 0.000 0.000 0.227 111 R C 2.631 178.933 176.300 0.004 0.000 1.103 111 R CA 1.678 57.770 56.100 -0.013 0.000 0.983 111 R CB -0.396 29.890 30.300 -0.023 0.000 0.874 111 R HN 0.389 nan 8.270 nan 0.000 0.451 112 T N 0.505 115.068 114.554 0.015 0.000 2.777 112 T HA -0.079 4.271 4.350 0.000 0.000 0.266 112 T C 1.935 176.632 174.700 -0.006 0.000 1.040 112 T CA 1.180 63.291 62.100 0.019 0.000 1.141 112 T CB -0.040 68.850 68.868 0.036 0.000 0.868 112 T HN -0.007 nan 8.240 nan 0.000 0.444 113 V N 1.704 121.615 119.914 -0.005 0.000 2.343 113 V HA -0.174 3.946 4.120 0.000 0.000 0.247 113 V C 2.586 178.656 176.094 -0.040 0.000 1.051 113 V CA 1.841 64.129 62.300 -0.020 0.000 1.036 113 V CB -0.641 31.178 31.823 -0.006 0.000 0.654 113 V HN 0.395 nan 8.190 nan 0.000 0.451 114 R N 0.597 121.079 120.500 -0.030 0.000 2.091 114 R HA -0.198 4.143 4.340 0.000 0.000 0.238 114 R C 2.261 178.520 176.300 -0.068 0.000 1.136 114 R CA 1.889 57.968 56.100 -0.035 0.000 0.959 114 R CB -0.482 29.808 30.300 -0.015 0.000 0.856 114 R HN 0.465 nan 8.270 nan 0.000 0.437 115 A N 0.742 123.521 122.820 -0.068 0.000 1.902 115 A HA -0.073 4.247 4.320 0.000 0.000 0.217 115 A C 2.389 179.743 177.584 -0.382 0.000 1.181 115 A CA 1.630 53.581 52.037 -0.145 0.000 0.623 115 A CB -0.751 18.249 19.000 -0.000 0.000 0.818 115 A HN 0.573 nan 8.150 nan 0.000 0.443 116 A N -0.631 122.054 122.820 -0.225 0.000 1.933 116 A HA -0.104 4.216 4.320 0.000 0.000 0.218 116 A C 2.265 179.730 177.584 -0.198 0.000 1.175 116 A CA 1.750 53.657 52.037 -0.215 0.000 0.628 116 A CB -0.516 18.422 19.000 -0.103 0.000 0.814 116 A HN 0.532 nan 8.150 nan 0.000 0.444 117 M N -0.486 119.029 119.600 -0.142 0.000 2.086 117 M HA -0.156 4.324 4.480 0.000 0.000 0.261 117 M C 1.615 177.849 176.300 -0.111 0.000 1.067 117 M CA 1.718 56.962 55.300 -0.093 0.000 1.116 117 M CB -0.703 31.863 32.600 -0.057 0.000 1.348 117 M HN 0.355 nan 8.290 nan 0.000 0.407 118 D N 0.719 121.027 120.400 -0.153 0.000 2.133 118 D HA -0.151 4.489 4.640 0.000 0.000 0.195 118 D C 1.933 178.142 176.300 -0.150 0.000 0.997 118 D CA 1.763 55.695 54.000 -0.114 0.000 0.840 118 D CB -0.268 40.493 40.800 -0.066 0.000 0.947 118 D HN 0.363 nan 8.370 nan 0.000 0.452 119 A N 0.844 123.413 122.820 -0.418 0.000 1.877 119 A HA -0.150 4.170 4.320 0.000 0.000 0.216 119 A C 2.621 180.185 177.584 -0.033 0.000 1.186 119 A CA 1.403 53.273 52.037 -0.278 0.000 0.620 119 A CB -0.829 17.889 19.000 -0.470 0.000 0.822 119 A HN 0.143 nan 8.150 nan 0.000 0.443 120 V N -0.110 119.787 119.914 -0.029 0.000 2.233 120 V HA -0.310 3.810 4.120 0.000 0.000 0.247 120 V C 2.445 178.572 176.094 0.055 0.000 1.050 120 V CA 2.305 64.642 62.300 0.063 0.000 1.010 120 V CB -0.668 31.180 31.823 0.042 0.000 0.637 120 V HN 0.604 nan 8.190 nan 0.000 0.444 121 M N -0.202 119.412 119.600 0.023 0.000 2.740 121 M HA -0.060 4.420 4.480 0.000 0.000 0.230 121 M C 1.174 177.492 176.300 0.031 0.000 1.100 121 M CA 0.739 56.055 55.300 0.026 0.000 1.047 121 M CB -0.386 32.224 32.600 0.016 0.000 1.652 121 M HN 0.323 nan 8.290 nan 0.000 0.528 122 D N 0.113 120.537 120.400 0.041 0.000 2.324 122 D HA 0.071 4.711 4.640 0.000 0.000 0.212 122 D C 1.602 177.921 176.300 0.033 0.000 0.984 122 D CA 0.785 54.818 54.000 0.054 0.000 0.885 122 D CB 0.397 41.259 40.800 0.104 0.000 0.996 122 D HN 0.294 nan 8.370 nan 0.000 0.505 123 L N -0.831 120.407 121.223 0.025 0.000 2.567 123 L HA 0.406 4.746 4.340 0.000 0.000 0.225 123 L C 1.095 177.958 176.870 -0.011 0.000 1.119 123 L CA 0.018 54.849 54.840 -0.015 0.000 0.871 123 L CB 0.254 42.276 42.059 -0.060 0.000 1.036 123 L HN 0.072 nan 8.230 nan 0.000 0.459 124 G N -0.387 108.422 108.800 0.014 0.000 2.333 124 G HA2 0.156 4.116 3.960 0.000 0.000 0.288 124 G HA3 0.156 4.116 3.960 0.000 0.000 0.288 124 G C -1.311 173.604 174.900 0.024 0.000 1.286 124 G CA -0.844 44.265 45.100 0.015 0.000 0.865 124 G HN -0.123 nan 8.290 nan 0.000 0.506 125 R N 1.843 122.356 120.500 0.023 0.000 2.505 125 R HA 0.335 4.675 4.340 0.000 0.000 0.284 125 R C -2.479 173.836 176.300 0.026 0.000 1.324 125 R CA -1.461 54.652 56.100 0.022 0.000 1.432 125 R CB 1.718 32.027 30.300 0.015 0.000 1.107 125 R HN 0.420 nan 8.270 nan 0.000 0.587 126 P HA 0.042 nan 4.420 nan 0.000 0.272 126 P C 0.403 177.719 177.300 0.026 0.000 1.230 126 P CA 0.055 63.177 63.100 0.036 0.000 0.788 126 P CB 1.072 32.799 31.700 0.044 0.000 0.949 127 A N 3.168 126.003 122.820 0.025 0.000 1.930 127 A HA -0.100 4.220 4.320 0.000 0.000 0.217 127 A C 1.190 178.785 177.584 0.018 0.000 1.175 127 A CA 1.363 53.412 52.037 0.020 0.000 0.627 127 A CB -0.461 18.551 19.000 0.020 0.000 0.815 127 A HN 0.775 nan 8.150 nan 0.000 0.443 128 R N -2.356 118.157 120.500 0.021 0.000 2.709 128 R HA 0.671 5.011 4.340 0.000 0.000 0.270 128 R C -2.039 174.274 176.300 0.021 0.000 1.038 128 R CA -0.803 55.308 56.100 0.019 0.000 0.872 128 R CB 0.524 30.836 30.300 0.020 0.000 1.259 128 R HN 0.064 nan 8.270 nan 0.000 0.473 129 I N 1.703 122.283 120.570 0.016 0.000 2.466 129 I HA 0.340 4.510 4.170 0.000 0.000 0.289 129 I C -0.495 175.634 176.117 0.021 0.000 1.026 129 I CA -0.834 60.475 61.300 0.015 0.000 1.078 129 I CB 2.255 40.257 38.000 0.004 0.000 1.249 129 I HN 0.542 nan 8.210 nan 0.000 0.429 130 Q N 4.569 124.397 119.800 0.045 0.000 2.359 130 Q HA 0.711 5.052 4.340 0.000 0.000 0.275 130 Q C -1.486 174.567 176.000 0.088 0.000 1.082 130 Q CA -1.034 54.815 55.803 0.076 0.000 0.849 130 Q CB 3.387 32.237 28.738 0.186 0.000 1.377 130 Q HN 0.405 nan 8.270 nan 0.000 0.452 131 L N 0.638 121.917 121.223 0.093 0.000 2.381 131 L HA 0.807 5.147 4.340 0.000 0.000 0.274 131 L C -1.822 175.167 176.870 0.197 0.000 0.988 131 L CA -0.294 54.605 54.840 0.098 0.000 0.824 131 L CB 1.820 43.900 42.059 0.036 0.000 1.263 131 L HN 0.688 nan 8.230 nan 0.000 0.410 132 A N 4.957 127.901 122.820 0.207 0.000 2.343 132 A HA 0.850 5.170 4.320 0.000 0.000 0.316 132 A C -1.152 176.504 177.584 0.119 0.000 1.104 132 A CA -0.155 52.031 52.037 0.248 0.000 0.768 132 A CB 1.532 20.640 19.000 0.181 0.000 1.213 132 A HN 1.342 nan 8.150 nan 0.000 0.456 133 V N 1.235 121.215 119.914 0.111 0.000 2.925 133 V HA 0.594 4.714 4.120 0.000 0.000 0.311 133 V C 0.504 176.638 176.094 0.066 0.000 1.104 133 V CA -0.593 61.749 62.300 0.072 0.000 0.954 133 V CB 1.436 33.297 31.823 0.063 0.000 1.022 133 V HN 0.949 nan 8.190 nan 0.000 0.427 134 L N 3.712 124.964 121.223 0.049 0.000 2.056 134 L HA 0.325 4.665 4.340 0.000 0.000 0.207 134 L C 0.717 177.609 176.870 0.038 0.000 1.078 134 L CA 2.426 57.291 54.840 0.042 0.000 0.749 134 L CB 0.373 42.452 42.059 0.033 0.000 0.901 134 L HN 0.815 nan 8.230 nan 0.000 0.433 135 V N -0.407 119.528 119.914 0.035 0.000 2.760 135 V HA 0.471 4.591 4.120 0.000 0.000 0.309 135 V C -1.796 174.318 176.094 0.033 0.000 1.077 135 V CA -0.851 61.466 62.300 0.028 0.000 0.910 135 V CB 1.841 33.673 31.823 0.014 0.000 1.008 135 V HN 0.221 nan 8.190 nan 0.000 0.424 136 D N 4.953 125.372 120.400 0.031 0.000 2.381 136 D HA 0.396 5.036 4.640 0.000 0.000 0.235 136 D C 0.653 176.973 176.300 0.034 0.000 1.068 136 D CA -0.542 53.483 54.000 0.041 0.000 0.832 136 D CB 1.717 42.537 40.800 0.034 0.000 1.101 136 D HN 0.775 nan 8.370 nan 0.000 0.515 137 R N 2.850 123.380 120.500 0.049 0.000 2.466 137 R HA 0.469 4.809 4.340 0.000 0.000 0.279 137 R C 1.073 177.434 176.300 0.101 0.000 0.976 137 R CA -0.069 56.053 56.100 0.037 0.000 1.081 137 R CB -0.022 30.243 30.300 -0.059 0.000 1.215 137 R HN 0.422 nan 8.270 nan 0.000 0.546 138 G N 1.387 110.238 108.800 0.085 0.000 2.698 138 G HA2 -0.308 3.652 3.960 0.000 0.000 0.233 138 G HA3 -0.308 3.652 3.960 0.000 0.000 0.233 138 G C -0.268 174.739 174.900 0.178 0.000 1.352 138 G CA -0.193 44.908 45.100 0.001 0.000 0.879 138 G HN 0.600 nan 8.290 nan 0.000 0.567 139 H N -1.815 117.350 119.070 0.159 0.000 2.826 139 H HA -0.131 4.425 4.556 0.000 0.000 0.306 139 H C 1.245 176.588 175.328 0.024 0.000 1.235 139 H CA 1.449 57.578 56.048 0.134 0.000 1.150 139 H CB -0.988 28.962 29.762 0.315 0.000 1.409 139 H HN 0.800 nan 8.280 nan 0.000 0.420 140 R N 1.152 121.699 120.500 0.078 0.000 2.679 140 R HA 0.098 4.438 4.340 0.000 0.000 0.268 140 R C 1.158 177.449 176.300 -0.014 0.000 1.044 140 R CA 0.662 56.775 56.100 0.022 0.000 1.105 140 R CB 0.406 30.715 30.300 0.014 0.000 0.989 140 R HN 0.468 nan 8.270 nan 0.000 0.447 141 E N 2.459 122.629 120.200 -0.050 0.000 2.630 141 E HA 0.228 4.578 4.350 0.000 0.000 0.218 141 E C -0.605 175.972 176.600 -0.038 0.000 0.977 141 E CA 0.029 56.396 56.400 -0.055 0.000 1.038 141 E CB 0.467 30.107 29.700 -0.100 0.000 1.051 141 E HN 0.340 nan 8.360 nan 0.000 0.487 142 L N 0.799 122.005 121.223 -0.028 0.000 2.469 142 L HA 0.382 4.722 4.340 0.000 0.000 0.256 142 L C -2.397 174.465 176.870 -0.014 0.000 1.006 142 L CA -2.115 52.713 54.840 -0.019 0.000 0.832 142 L CB 2.385 44.433 42.059 -0.020 0.000 1.421 142 L HN -0.186 nan 8.230 nan 0.000 0.410 143 P HA 0.209 nan 4.420 nan 0.000 0.232 143 P C -0.634 176.658 177.300 -0.012 0.000 1.738 143 P CA 0.413 63.506 63.100 -0.012 0.000 0.948 143 P CB -0.323 31.370 31.700 -0.011 0.000 1.943 144 I N 2.001 122.565 120.570 -0.010 0.000 2.530 144 I HA 0.474 4.644 4.170 0.000 0.000 0.297 144 I C 0.732 176.844 176.117 -0.008 0.000 1.011 144 I CA -1.097 60.197 61.300 -0.010 0.000 1.107 144 I CB 2.305 40.302 38.000 -0.006 0.000 1.285 144 I HN 0.072 nan 8.210 nan 0.000 0.436 145 R N 4.556 125.047 120.500 -0.016 0.000 2.771 145 R HA 0.884 5.224 4.340 0.000 0.000 0.274 145 R C -1.510 174.772 176.300 -0.031 0.000 0.987 145 R CA -0.836 55.251 56.100 -0.022 0.000 0.908 145 R CB 1.859 32.138 30.300 -0.035 0.000 1.213 145 R HN 0.567 nan 8.270 nan 0.000 0.468 146 A N 1.089 123.892 122.820 -0.029 0.000 2.304 146 A HA 0.263 4.583 4.320 0.000 0.000 0.301 146 A C -0.041 177.472 177.584 -0.119 0.000 1.132 146 A CA -0.716 51.300 52.037 -0.035 0.000 0.819 146 A CB 0.614 19.620 19.000 0.009 0.000 1.094 146 A HN 0.918 nan 8.150 nan 0.000 0.492 147 D N 0.226 120.496 120.400 -0.216 0.000 2.240 147 D HA 0.084 4.724 4.640 0.000 0.000 0.206 147 D C -0.653 175.154 176.300 -0.822 0.000 0.963 147 D CA 1.490 55.151 54.000 -0.565 0.000 0.863 147 D CB 0.131 40.461 40.800 -0.784 0.000 0.973 147 D HN 0.505 nan 8.370 nan 0.000 0.501 148 F N 0.616 120.566 119.950 0.001 0.000 2.507 148 F HA 0.369 4.896 4.527 0.000 0.000 0.328 148 F C -0.271 175.533 175.800 0.006 0.000 1.136 148 F CA -1.036 56.967 58.000 0.005 0.000 0.930 148 F CB 2.088 41.090 39.000 0.004 0.000 1.166 148 F HN -0.430 nan 8.300 nan 0.000 0.436 149 V N 2.473 122.473 119.914 0.144 0.000 2.487 149 V HA 0.427 4.547 4.120 0.000 0.000 0.298 149 V C 0.765 176.909 176.094 0.083 0.000 1.028 149 V CA -0.514 61.840 62.300 0.090 0.000 0.860 149 V CB 1.346 33.196 31.823 0.044 0.000 0.991 149 V HN 1.005 nan 8.190 nan 0.000 0.427 150 G N 3.527 112.369 108.800 0.070 0.000 2.404 150 G HA2 -0.065 3.895 3.960 0.000 0.000 0.215 150 G HA3 -0.065 3.895 3.960 0.000 0.000 0.215 150 G C 0.523 175.447 174.900 0.040 0.000 1.174 150 G CA 0.806 45.938 45.100 0.054 0.000 0.780 150 G HN 0.603 nan 8.290 nan 0.000 0.537 151 K N -0.085 120.335 120.400 0.033 0.000 2.575 151 K HA 0.117 4.437 4.320 0.000 0.000 0.255 151 K C -1.666 174.945 176.600 0.019 0.000 0.953 151 K CA -0.744 55.556 56.287 0.023 0.000 0.840 151 K CB 0.918 33.428 32.500 0.018 0.000 1.303 151 K HN -0.003 nan 8.250 nan 0.000 0.438 152 N N 2.988 121.696 118.700 0.014 0.000 2.411 152 N HA 0.135 4.875 4.740 0.000 0.000 0.259 152 N C -0.910 174.604 175.510 0.005 0.000 1.103 152 N CA -0.100 52.955 53.050 0.009 0.000 0.954 152 N CB 1.474 39.963 38.487 0.003 0.000 1.085 152 N HN 0.211 nan 8.380 nan 0.000 0.485 153 V N 5.260 125.177 119.914 0.005 0.000 2.293 153 V HA 0.253 4.373 4.120 0.000 0.000 0.275 153 V C -1.896 174.200 176.094 0.002 0.000 1.021 153 V CA -1.650 60.651 62.300 0.002 0.000 0.815 153 V CB 1.304 33.127 31.823 0.000 0.000 1.025 153 V HN 0.494 nan 8.190 nan 0.000 0.448 154 P HA 0.261 nan 4.420 nan 0.000 0.268 154 P C -0.220 177.096 177.300 0.026 0.000 1.205 154 P CA 0.357 63.457 63.100 0.001 0.000 0.771 154 P CB 1.039 32.736 31.700 -0.005 0.000 0.858 155 T N -1.450 113.146 114.554 0.070 0.000 2.864 155 T HA 0.534 4.884 4.350 0.000 0.000 0.299 155 T C 0.058 174.913 174.700 0.259 0.000 1.166 155 T CA -0.736 61.436 62.100 0.121 0.000 1.007 155 T CB 1.068 69.991 68.868 0.091 0.000 1.219 155 T HN 0.437 nan 8.240 nan 0.000 0.506 156 S N 0.507 116.305 115.700 0.163 0.000 2.686 156 S HA 0.465 4.935 4.470 0.000 0.000 0.270 156 S C 1.120 175.753 174.600 0.056 0.000 1.194 156 S CA -0.672 57.621 58.200 0.155 0.000 0.990 156 S CB 1.224 64.465 63.200 0.068 0.000 1.029 156 S HN 0.822 nan 8.310 nan 0.000 0.560 157 R N 0.590 121.059 120.500 -0.053 0.000 2.148 157 R HA 0.044 4.384 4.340 0.000 0.000 0.223 157 R C 2.208 178.459 176.300 -0.081 0.000 1.088 157 R CA 1.585 57.552 56.100 -0.221 0.000 0.985 157 R CB -0.740 29.479 30.300 -0.135 0.000 0.880 157 R HN 0.819 nan 8.270 nan 0.000 0.451 158 S N -1.196 114.486 115.700 -0.029 0.000 2.575 158 S HA 0.132 4.603 4.470 0.000 0.000 0.215 158 S C 0.133 174.729 174.600 -0.008 0.000 0.966 158 S CA -0.401 57.794 58.200 -0.008 0.000 0.911 158 S CB 0.055 63.257 63.200 0.003 0.000 0.780 158 S HN 0.242 nan 8.310 nan 0.000 0.514 159 E N 0.790 120.978 120.200 -0.020 0.000 2.318 159 E HA 0.513 4.863 4.350 0.000 0.000 0.265 159 E C -0.926 175.638 176.600 -0.060 0.000 1.069 159 E CA -0.536 55.853 56.400 -0.019 0.000 0.893 159 E CB 1.058 30.753 29.700 -0.008 0.000 1.076 159 E HN 0.243 nan 8.360 nan 0.000 0.414 160 L N 2.359 123.562 121.223 -0.034 0.000 2.381 160 L HA 0.435 4.775 4.340 0.000 0.000 0.268 160 L C -1.294 175.543 176.870 -0.054 0.000 0.997 160 L CA -0.918 53.878 54.840 -0.073 0.000 0.818 160 L CB 1.391 43.434 42.059 -0.027 0.000 1.310 160 L HN 0.462 nan 8.230 nan 0.000 0.416 161 I N 4.492 124.990 120.570 -0.120 0.000 2.336 161 I HA 0.307 4.478 4.170 0.000 0.000 0.292 161 I C -0.260 175.819 176.117 -0.063 0.000 0.991 161 I CA -0.437 60.820 61.300 -0.072 0.000 1.227 161 I CB 1.759 39.692 38.000 -0.112 0.000 1.366 161 I HN 0.206 nan 8.210 nan 0.000 0.466 162 V N 7.698 127.595 119.914 -0.027 0.000 2.378 162 V HA 0.357 4.477 4.120 0.000 0.000 0.288 162 V C -0.005 176.075 176.094 -0.022 0.000 1.016 162 V CA -0.673 61.579 62.300 -0.080 0.000 0.840 162 V CB 2.227 33.908 31.823 -0.237 0.000 0.994 162 V HN 0.392 nan 8.190 nan 0.000 0.431 163 V N 5.407 125.308 119.914 -0.023 0.000 2.347 163 V HA 0.417 4.537 4.120 0.000 0.000 0.280 163 V C -0.003 176.087 176.094 -0.006 0.000 1.021 163 V CA -0.563 61.735 62.300 -0.003 0.000 0.847 163 V CB 1.501 33.328 31.823 0.007 0.000 0.990 163 V HN 0.902 nan 8.190 nan 0.000 0.444 164 E N 5.554 125.752 120.200 -0.005 0.000 2.166 164 E HA 0.651 5.001 4.350 0.000 0.000 0.275 164 E C -1.200 175.386 176.600 -0.024 0.000 0.941 164 E CA -0.548 55.843 56.400 -0.015 0.000 0.784 164 E CB 2.296 31.990 29.700 -0.011 0.000 1.115 164 E HN 0.502 nan 8.360 nan 0.000 0.399 165 L N 2.046 123.240 121.223 -0.048 0.000 2.365 165 L HA 0.200 4.540 4.340 0.000 0.000 0.273 165 L C 1.489 178.281 176.870 -0.130 0.000 1.000 165 L CA -0.513 54.278 54.840 -0.081 0.000 0.819 165 L CB 1.906 43.910 42.059 -0.092 0.000 1.284 165 L HN 0.669 nan 8.230 nan 0.000 0.418 166 S N 0.611 116.242 115.700 -0.116 0.000 2.392 166 S HA -0.250 4.220 4.470 0.000 0.000 0.232 166 S C 1.259 175.755 174.600 -0.175 0.000 1.041 166 S CA 1.708 59.839 58.200 -0.115 0.000 1.026 166 S CB -0.294 62.855 63.200 -0.085 0.000 0.845 166 S HN 0.767 nan 8.310 nan 0.000 0.465 167 E N 0.549 120.570 120.200 -0.300 0.000 2.265 167 E HA 0.022 4.372 4.350 0.000 0.000 0.196 167 E C 1.724 178.097 176.600 -0.379 0.000 0.996 167 E CA 1.106 57.252 56.400 -0.423 0.000 0.832 167 E CB -0.107 29.077 29.700 -0.861 0.000 0.756 167 E HN 0.540 nan 8.360 nan 0.000 0.491 168 V N 0.007 119.729 119.914 -0.320 0.000 3.473 168 V HA 0.025 4.145 4.120 0.000 0.000 0.253 168 V C 0.523 176.567 176.094 -0.083 0.000 1.340 168 V CA 0.608 62.813 62.300 -0.159 0.000 1.103 168 V CB 0.491 32.258 31.823 -0.093 0.000 0.881 168 V HN 0.133 nan 8.190 nan 0.000 0.451 169 D N 0.047 120.395 120.400 -0.087 0.000 2.469 169 D HA 0.263 4.903 4.640 0.000 0.000 0.213 169 D C 1.739 178.012 176.300 -0.045 0.000 1.135 169 D CA 1.065 55.034 54.000 -0.051 0.000 0.834 169 D CB 1.486 42.262 40.800 -0.040 0.000 1.009 169 D HN 0.447 nan 8.370 nan 0.000 0.507 170 G N 2.091 110.855 108.800 -0.060 0.000 2.234 170 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 170 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 170 G C 0.433 175.308 174.900 -0.040 0.000 0.987 170 G CA 0.704 45.776 45.100 -0.046 0.000 0.625 170 G HN 0.493 nan 8.290 nan 0.000 0.532 171 I N -3.728 116.818 120.570 -0.041 0.000 3.004 171 I HA 0.703 4.873 4.170 0.000 0.000 0.305 171 I C -1.921 174.177 176.117 -0.031 0.000 1.312 171 I CA -1.405 59.877 61.300 -0.030 0.000 0.992 171 I CB 1.996 39.986 38.000 -0.016 0.000 1.282 171 I HN -0.186 nan 8.210 nan 0.000 0.449 172 D N 3.389 123.775 120.400 -0.023 0.000 2.329 172 D HA 0.503 5.143 4.640 0.000 0.000 0.232 172 D C -0.894 175.403 176.300 -0.006 0.000 1.088 172 D CA 0.340 54.330 54.000 -0.018 0.000 0.835 172 D CB 1.461 42.252 40.800 -0.016 0.000 1.078 172 D HN 0.653 nan 8.370 nan 0.000 0.495 173 Q N 1.212 121.012 119.800 -0.000 0.000 2.503 173 Q HA 0.412 4.752 4.340 0.000 0.000 0.268 173 Q C -2.288 173.722 176.000 0.017 0.000 0.982 173 Q CA -0.672 55.137 55.803 0.009 0.000 0.907 173 Q CB 1.446 30.192 28.738 0.014 0.000 1.467 173 Q HN 0.192 nan 8.270 nan 0.000 0.394 174 V N 2.793 122.720 119.914 0.021 0.000 2.487 174 V HA 0.767 4.887 4.120 0.000 0.000 0.298 174 V C -0.551 175.566 176.094 0.039 0.000 1.028 174 V CA -0.175 62.141 62.300 0.026 0.000 0.860 174 V CB 1.505 33.339 31.823 0.017 0.000 0.991 174 V HN 0.846 nan 8.190 nan 0.000 0.427 175 S N 4.644 120.388 115.700 0.072 0.000 2.661 175 S HA 0.799 5.269 4.470 0.000 0.000 0.285 175 S C -1.003 173.675 174.600 0.130 0.000 1.138 175 S CA -0.887 57.367 58.200 0.089 0.000 0.855 175 S CB 2.059 65.334 63.200 0.124 0.000 1.136 175 S HN 0.440 nan 8.310 nan 0.000 0.484 176 I N 2.050 122.659 120.570 0.066 0.000 2.354 176 I HA 0.452 4.622 4.170 0.000 0.000 0.292 176 I C -0.716 175.416 176.117 0.025 0.000 0.989 176 I CA -0.450 60.888 61.300 0.063 0.000 1.188 176 I CB 1.162 39.163 38.000 0.003 0.000 1.342 176 I HN 0.657 nan 8.210 nan 0.000 0.457 177 H N 3.928 122.979 119.070 -0.032 0.000 2.670 177 H HA 0.673 5.229 4.556 0.000 0.000 0.361 177 H C -0.903 174.411 175.328 -0.024 0.000 1.169 177 H CA -0.729 55.305 56.048 -0.024 0.000 1.198 177 H CB 1.884 31.633 29.762 -0.022 0.000 1.700 177 H HN 0.540 nan 8.280 nan 0.000 0.542 178 E N 0.683 120.933 120.200 0.083 0.000 2.378 178 E HA 0.226 4.576 4.350 0.000 0.000 0.283 178 E C -1.043 175.579 176.600 0.037 0.000 0.979 178 E CA -0.852 55.573 56.400 0.043 0.000 0.795 178 E CB 1.946 31.654 29.700 0.013 0.000 1.221 178 E HN 0.489 nan 8.360 nan 0.000 0.428 179 K N 0.000 120.419 120.400 0.031 0.000 2.780 179 K HA 0.000 4.320 4.320 0.000 0.000 0.191 179 K CA 0.000 56.302 56.287 0.025 0.000 0.838 179 K CB 0.000 32.512 32.500 0.020 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543