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 1dkg_1_A DATA FIRST_RESID 34 DATA SEQUENCE AEQVDPRDEK VANLEAQLAE AQTRERDGIL RVKAEMENLR RRTELDIEKA DATA SEQUENCE HKFALEKFIN ELLPVIDSLD RALEVAXXXX XXMSAMVEDI ELTLKSMLDV DATA SEQUENCE VRKFGVEVIA ETNVPLDPNV HQAIAMVESD DVAPGNVLGI MQKGYTLNGR DATA SEQUENCE TIRAAMVTVA KAKA 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 34 A HA 0.000 nan 4.320 nan 0.000 0.244 34 A C 0.000 177.584 177.584 0.000 0.000 1.274 34 A CA 0.000 52.037 52.037 0.000 0.000 0.836 34 A CB 0.000 19.000 19.000 0.000 0.000 0.831 35 E N 0.586 120.787 120.200 0.000 0.000 2.760 35 E HA 0.238 4.588 4.350 0.000 0.000 0.268 35 E C 0.214 176.814 176.600 0.000 0.000 0.935 35 E CA 1.385 57.785 56.400 0.000 0.000 0.960 35 E CB 0.182 29.882 29.700 0.000 0.000 0.931 35 E HN 0.860 nan 8.360 nan 0.000 0.483 36 Q N 1.112 120.912 119.800 0.000 0.000 3.112 36 Q HA 0.310 4.650 4.340 0.000 0.000 0.300 36 Q C 0.466 176.466 176.000 0.000 0.000 0.760 36 Q CA 0.437 56.241 55.803 0.000 0.000 0.979 36 Q CB 0.806 29.544 28.738 0.000 0.000 1.512 36 Q HN 0.751 nan 8.270 nan 0.000 0.378 37 V N -2.557 117.358 119.914 0.000 0.000 3.307 37 V HA 0.198 4.318 4.120 0.000 0.000 0.253 37 V C 0.556 176.650 176.094 0.000 0.000 1.149 37 V CA 0.406 62.706 62.300 0.000 0.000 1.112 37 V CB 0.463 32.286 31.823 0.000 0.000 0.777 37 V HN 0.335 nan 8.190 nan 0.000 0.464 38 D N 2.770 123.170 120.400 0.000 0.000 2.382 38 D HA 0.149 4.789 4.640 0.000 0.000 0.259 38 D C -1.081 175.219 176.300 0.000 0.000 1.224 38 D CA -1.855 52.145 54.000 0.000 0.000 0.894 38 D CB 1.763 42.563 40.800 0.000 0.000 1.127 38 D HN 0.243 nan 8.370 nan 0.000 0.487 39 P HA -0.192 nan 4.420 nan 0.000 0.217 39 P C 1.138 178.438 177.300 0.000 0.000 1.151 39 P CA 1.028 64.128 63.100 0.000 0.000 0.849 39 P CB 0.245 31.945 31.700 0.000 0.000 0.787 40 R N -0.713 119.788 120.500 0.000 0.000 2.241 40 R HA -0.095 4.245 4.340 0.000 0.000 0.224 40 R C 1.633 177.933 176.300 0.000 0.000 1.101 40 R CA 1.020 57.120 56.100 0.000 0.000 0.995 40 R CB -0.456 29.844 30.300 0.000 0.000 0.870 40 R HN 0.210 nan 8.270 nan 0.000 0.463 41 D N 0.389 120.789 120.400 0.000 0.000 2.216 41 D HA -0.052 4.588 4.640 0.000 0.000 0.208 41 D C 1.161 177.461 176.300 0.000 0.000 0.960 41 D CA 0.888 54.888 54.000 0.000 0.000 0.861 41 D CB 0.242 41.042 40.800 0.000 0.000 0.985 41 D HN 0.245 nan 8.370 nan 0.000 0.493 42 E N 0.223 120.423 120.200 0.000 0.000 2.482 42 E HA -0.055 4.295 4.350 0.000 0.000 0.196 42 E C 1.672 178.272 176.600 0.000 0.000 1.047 42 E CA 0.282 56.682 56.400 0.000 0.000 0.869 42 E CB 0.336 30.036 29.700 0.000 0.000 0.836 42 E HN 0.156 nan 8.360 nan 0.000 0.520 43 K N 0.859 121.259 120.400 0.000 0.000 2.128 43 K HA -0.013 4.307 4.320 0.000 0.000 0.202 43 K C 2.073 178.673 176.600 0.000 0.000 1.050 43 K CA 0.486 56.773 56.287 0.000 0.000 0.966 43 K CB 0.127 32.627 32.500 0.000 0.000 0.759 43 K HN 0.046 nan 8.250 nan 0.000 0.454 44 V N 1.163 121.077 119.914 0.000 0.000 2.515 44 V HA -0.081 4.039 4.120 0.000 0.000 0.250 44 V C 2.080 178.174 176.094 0.000 0.000 1.058 44 V CA 1.986 64.286 62.300 0.000 0.000 1.064 44 V CB -0.247 31.576 31.823 0.000 0.000 0.675 44 V HN 0.449 nan 8.190 nan 0.000 0.461 45 A N -0.108 122.712 122.820 0.000 0.000 2.119 45 A HA -0.153 4.168 4.320 0.000 0.000 0.217 45 A C 1.935 179.519 177.584 0.000 0.000 1.153 45 A CA 1.804 53.841 52.037 0.000 0.000 0.692 45 A CB -0.730 18.271 19.000 0.000 0.000 0.799 45 A HN 0.692 nan 8.150 nan 0.000 0.458 46 N N 0.050 118.750 118.700 0.000 0.000 2.182 46 N HA 0.007 4.747 4.740 0.000 0.000 0.186 46 N C 1.535 177.046 175.510 0.000 0.000 1.036 46 N CA 1.268 54.318 53.050 0.000 0.000 0.850 46 N CB -0.399 38.088 38.487 0.000 0.000 1.010 46 N HN 0.342 nan 8.380 nan 0.000 0.432 47 L N 0.804 122.027 121.223 0.000 0.000 2.051 47 L HA -0.193 4.147 4.340 0.000 0.000 0.214 47 L C 2.206 179.076 176.870 0.000 0.000 1.076 47 L CA 1.451 56.291 54.840 0.000 0.000 0.758 47 L CB -0.459 41.600 42.059 0.000 0.000 0.890 47 L HN 0.375 nan 8.230 nan 0.000 0.433 48 E N -0.523 119.677 120.200 0.000 0.000 2.160 48 E HA -0.233 4.117 4.350 0.000 0.000 0.195 48 E C 2.195 178.795 176.600 0.000 0.000 0.991 48 E CA 1.077 57.477 56.400 0.000 0.000 0.810 48 E CB -0.056 29.644 29.700 0.000 0.000 0.742 48 E HN 0.553 nan 8.360 nan 0.000 0.466 49 A N 0.845 123.665 122.820 0.000 0.000 1.874 49 A HA -0.165 4.155 4.320 0.000 0.000 0.214 49 A C 2.010 179.595 177.584 0.000 0.000 1.189 49 A CA 0.796 52.833 52.037 0.000 0.000 0.615 49 A CB -0.259 18.741 19.000 0.000 0.000 0.830 49 A HN 0.129 nan 8.150 nan 0.000 0.443 50 Q N -0.694 119.107 119.800 0.000 0.000 1.985 50 Q HA -0.236 4.105 4.340 0.000 0.000 0.207 50 Q C 2.112 178.113 176.000 0.000 0.000 0.996 50 Q CA 1.659 57.462 55.803 0.000 0.000 0.851 50 Q CB -0.582 28.157 28.738 0.000 0.000 0.921 50 Q HN 0.547 nan 8.270 nan 0.000 0.418 51 L N 0.904 122.128 121.223 0.000 0.000 2.103 51 L HA -0.257 4.084 4.340 0.000 0.000 0.215 51 L C 2.207 179.077 176.870 0.000 0.000 1.080 51 L CA 2.149 56.989 54.840 0.000 0.000 0.764 51 L CB -0.561 41.498 42.059 0.000 0.000 0.890 51 L HN 0.220 nan 8.230 nan 0.000 0.435 52 A N -1.154 121.667 122.820 0.000 0.000 1.930 52 A HA -0.182 4.138 4.320 0.000 0.000 0.217 52 A C 2.160 179.744 177.584 0.000 0.000 1.175 52 A CA 1.622 53.659 52.037 0.000 0.000 0.627 52 A CB -0.518 18.482 19.000 0.000 0.000 0.815 52 A HN 0.624 nan 8.150 nan 0.000 0.443 53 E N -0.136 120.064 120.200 0.000 0.000 2.031 53 E HA -0.130 4.220 4.350 0.000 0.000 0.193 53 E C 2.436 179.036 176.600 0.000 0.000 0.994 53 E CA 0.928 57.328 56.400 0.000 0.000 0.800 53 E CB -0.347 29.353 29.700 0.000 0.000 0.752 53 E HN 0.583 nan 8.360 nan 0.000 0.447 54 A N 1.495 124.316 122.820 0.000 0.000 1.884 54 A HA -0.333 3.987 4.320 0.000 0.000 0.219 54 A C 2.113 179.697 177.584 0.000 0.000 1.197 54 A CA 2.073 54.110 52.037 0.000 0.000 0.637 54 A CB -0.793 18.207 19.000 0.000 0.000 0.827 54 A HN 0.201 nan 8.150 nan 0.000 0.450 55 Q N -1.100 118.700 119.800 0.000 0.000 2.135 55 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 55 Q C 2.269 178.269 176.000 0.000 0.000 0.981 55 Q CA 2.225 58.028 55.803 0.000 0.000 0.856 55 Q CB -0.379 28.359 28.738 0.000 0.000 0.902 55 Q HN 0.766 nan 8.270 nan 0.000 0.425 56 T N 0.124 114.679 114.554 0.000 0.000 2.643 56 T HA -0.151 4.199 4.350 0.000 0.000 0.264 56 T C 1.633 176.333 174.700 0.000 0.000 1.045 56 T CA 1.209 63.310 62.100 0.000 0.000 1.155 56 T CB -0.218 68.650 68.868 0.000 0.000 0.863 56 T HN 0.253 nan 8.240 nan 0.000 0.420 57 R N 0.827 121.327 120.500 0.001 0.000 2.122 57 R HA -0.201 4.139 4.340 0.000 0.000 0.236 57 R C 2.623 178.924 176.300 0.001 0.000 1.129 57 R CA 2.060 58.160 56.100 0.001 0.000 0.925 57 R CB -0.527 29.773 30.300 0.001 0.000 0.850 57 R HN 0.619 nan 8.270 nan 0.000 0.431 58 E N 0.925 121.125 120.200 0.000 0.000 2.068 58 E HA -0.347 4.003 4.350 0.000 0.000 0.207 58 E C 2.145 178.745 176.600 0.000 0.000 1.032 58 E CA 2.040 58.441 56.400 0.000 0.000 0.839 58 E CB -0.193 29.507 29.700 0.000 0.000 0.758 58 E HN 0.253 nan 8.360 nan 0.000 0.457 59 R N 0.383 120.883 120.500 0.000 0.000 2.094 59 R HA -0.198 4.142 4.340 0.000 0.000 0.239 59 R C 1.927 178.227 176.300 0.000 0.000 1.137 59 R CA 2.469 58.569 56.100 0.000 0.000 0.943 59 R CB -0.193 30.107 30.300 0.000 0.000 0.850 59 R HN 0.285 nan 8.270 nan 0.000 0.433 60 D N -0.788 119.612 120.400 0.001 0.000 2.120 60 D HA -0.048 4.592 4.640 0.000 0.000 0.202 60 D C 1.831 178.131 176.300 0.001 0.000 0.972 60 D CA 1.493 55.493 54.000 0.001 0.000 0.837 60 D CB -0.788 40.012 40.800 0.001 0.000 0.989 60 D HN 0.524 nan 8.370 nan 0.000 0.469 61 G N 0.645 109.445 108.800 0.001 0.000 2.501 61 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 61 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 61 G C 1.349 176.250 174.900 0.001 0.000 1.114 61 G CA 0.246 45.347 45.100 0.001 0.000 0.757 61 G HN 0.179 nan 8.290 nan 0.000 0.559 62 I N -0.457 120.113 120.570 0.001 0.000 3.645 62 I HA 0.200 4.370 4.170 0.000 0.000 0.300 62 I C 2.168 178.285 176.117 0.001 0.000 1.260 62 I CA 0.147 61.447 61.300 0.001 0.000 1.365 62 I CB 0.092 38.092 38.000 0.000 0.000 1.077 62 I HN 0.104 nan 8.210 nan 0.000 0.439 63 L N 1.336 122.560 121.223 0.001 0.000 2.209 63 L HA -0.031 4.309 4.340 0.000 0.000 0.207 63 L C 2.697 179.568 176.870 0.001 0.000 1.094 63 L CA 1.400 56.240 54.840 0.001 0.000 0.790 63 L CB -0.548 41.511 42.059 0.001 0.000 0.932 63 L HN 0.199 nan 8.230 nan 0.000 0.447 64 R N -1.550 118.951 120.500 0.001 0.000 2.153 64 R HA -0.040 4.300 4.340 0.000 0.000 0.218 64 R C 1.778 178.079 176.300 0.001 0.000 1.072 64 R CA 1.415 57.516 56.100 0.001 0.000 0.990 64 R CB -0.593 29.708 30.300 0.001 0.000 0.889 64 R HN 0.233 nan 8.270 nan 0.000 0.452 65 V N 0.689 120.604 119.914 0.001 0.000 3.541 65 V HA 0.029 4.149 4.120 0.000 0.000 0.267 65 V C 1.707 177.802 176.094 0.001 0.000 1.213 65 V CA 1.107 63.408 62.300 0.001 0.000 1.149 65 V CB -0.135 31.689 31.823 0.001 0.000 0.822 65 V HN 0.343 nan 8.190 nan 0.000 0.462 66 K N -0.309 120.092 120.400 0.001 0.000 2.078 66 K HA 0.144 4.465 4.320 0.000 0.000 0.203 66 K C 2.233 178.834 176.600 0.001 0.000 1.043 66 K CA 1.041 57.328 56.287 0.001 0.000 0.960 66 K CB -0.191 32.309 32.500 0.000 0.000 0.761 66 K HN 0.426 nan 8.250 nan 0.000 0.448 67 A N 1.574 124.395 122.820 0.001 0.000 1.940 67 A HA -0.235 4.086 4.320 0.000 0.000 0.219 67 A C 1.920 179.505 177.584 0.002 0.000 1.176 67 A CA 1.723 53.761 52.037 0.001 0.000 0.631 67 A CB -0.526 18.474 19.000 0.001 0.000 0.814 67 A HN 0.420 nan 8.150 nan 0.000 0.446 68 E N -0.960 119.241 120.200 0.002 0.000 2.130 68 E HA -0.277 4.073 4.350 0.000 0.000 0.196 68 E C 1.922 178.524 176.600 0.002 0.000 0.998 68 E CA 1.817 58.218 56.400 0.002 0.000 0.806 68 E CB -0.160 29.542 29.700 0.002 0.000 0.738 68 E HN 0.759 nan 8.360 nan 0.000 0.459 69 M N -0.023 119.578 119.600 0.002 0.000 2.394 69 M HA -0.023 4.458 4.480 0.000 0.000 0.266 69 M C 1.826 178.127 176.300 0.002 0.000 1.098 69 M CA 1.303 56.604 55.300 0.002 0.000 1.149 69 M CB 0.264 32.865 32.600 0.001 0.000 1.369 69 M HN -0.133 nan 8.290 nan 0.000 0.450 70 E N 1.178 121.379 120.200 0.001 0.000 2.130 70 E HA -0.226 4.124 4.350 0.000 0.000 0.196 70 E C 1.429 178.031 176.600 0.002 0.000 0.998 70 E CA 1.995 58.396 56.400 0.001 0.000 0.806 70 E CB -0.273 29.427 29.700 0.001 0.000 0.738 70 E HN 0.623 nan 8.360 nan 0.000 0.459 71 N N -0.324 118.378 118.700 0.003 0.000 2.270 71 N HA -0.109 4.631 4.740 0.000 0.000 0.181 71 N C 1.575 177.088 175.510 0.005 0.000 1.016 71 N CA 0.831 53.883 53.050 0.004 0.000 0.870 71 N CB -0.264 38.226 38.487 0.004 0.000 0.979 71 N HN 0.248 nan 8.380 nan 0.000 0.431 72 L N 0.610 121.836 121.223 0.004 0.000 2.478 72 L HA 0.113 4.453 4.340 0.000 0.000 0.223 72 L C 1.903 178.776 176.870 0.004 0.000 1.140 72 L CA 1.095 55.938 54.840 0.005 0.000 0.842 72 L CB 0.035 42.097 42.059 0.004 0.000 0.953 72 L HN -0.047 nan 8.230 nan 0.000 0.452 73 R N -0.789 119.712 120.500 0.002 0.000 2.140 73 R HA 0.004 4.344 4.340 0.000 0.000 0.213 73 R C 2.287 178.588 176.300 0.001 0.000 1.059 73 R CA 0.737 56.838 56.100 0.001 0.000 1.000 73 R CB -0.109 30.190 30.300 -0.001 0.000 0.910 73 R HN 0.349 nan 8.270 nan 0.000 0.455 74 R N 0.578 121.080 120.500 0.003 0.000 2.081 74 R HA -0.141 4.199 4.340 0.000 0.000 0.235 74 R C 2.295 178.599 176.300 0.006 0.000 1.131 74 R CA 1.400 57.502 56.100 0.003 0.000 0.960 74 R CB 0.067 30.369 30.300 0.005 0.000 0.856 74 R HN -0.086 nan 8.270 nan 0.000 0.436 75 R N -0.290 120.215 120.500 0.008 0.000 2.061 75 R HA -0.083 4.257 4.340 0.000 0.000 0.230 75 R C 2.605 178.912 176.300 0.012 0.000 1.140 75 R CA 1.936 58.043 56.100 0.012 0.000 0.940 75 R CB -1.618 28.689 30.300 0.012 0.000 0.839 75 R HN 0.803 nan 8.270 nan 0.000 0.429 76 T N -0.003 114.557 114.554 0.009 0.000 2.714 76 T HA -0.271 4.080 4.350 0.000 0.000 0.268 76 T C 1.687 176.390 174.700 0.006 0.000 1.036 76 T CA 2.043 64.148 62.100 0.008 0.000 1.148 76 T CB -0.462 68.408 68.868 0.004 0.000 0.856 76 T HN 0.595 nan 8.240 nan 0.000 0.462 77 E N 1.117 121.318 120.200 0.002 0.000 2.028 77 E HA 0.000 4.351 4.350 0.000 0.000 0.191 77 E C 2.383 178.984 176.600 0.002 0.000 0.988 77 E CA 1.281 57.679 56.400 -0.004 0.000 0.799 77 E CB -0.361 29.334 29.700 -0.007 0.000 0.755 77 E HN 0.483 nan 8.360 nan 0.000 0.447 78 L N 1.486 122.715 121.223 0.009 0.000 1.943 78 L HA -0.241 4.099 4.340 0.000 0.000 0.215 78 L C 2.180 179.067 176.870 0.028 0.000 1.074 78 L CA 1.270 56.122 54.840 0.019 0.000 0.759 78 L CB -0.744 41.330 42.059 0.025 0.000 0.888 78 L HN 0.075 nan 8.230 nan 0.000 0.433 79 D N 0.225 120.643 120.400 0.030 0.000 2.218 79 D HA -0.241 4.399 4.640 0.000 0.000 0.194 79 D C 2.119 178.442 176.300 0.038 0.000 1.007 79 D CA 1.547 55.569 54.000 0.038 0.000 0.879 79 D CB -0.195 40.623 40.800 0.030 0.000 0.918 79 D HN 0.394 nan 8.370 nan 0.000 0.449 80 I N 0.136 120.721 120.570 0.025 0.000 2.235 80 I HA -0.197 3.973 4.170 0.000 0.000 0.241 80 I C 2.392 178.527 176.117 0.029 0.000 1.085 80 I CA 0.772 62.087 61.300 0.024 0.000 1.378 80 I CB -0.196 37.807 38.000 0.004 0.000 1.076 80 I HN -0.094 nan 8.210 nan 0.000 0.415 81 E N 1.569 121.773 120.200 0.007 0.000 2.209 81 E HA -0.248 4.103 4.350 0.000 0.000 0.196 81 E C 2.095 178.693 176.600 -0.004 0.000 0.993 81 E CA 1.396 57.791 56.400 -0.008 0.000 0.819 81 E CB -0.020 29.665 29.700 -0.025 0.000 0.745 81 E HN 0.197 nan 8.360 nan 0.000 0.477 82 K N -0.240 120.171 120.400 0.019 0.000 1.995 82 K HA 0.021 4.341 4.320 0.000 0.000 0.207 82 K C 1.940 178.557 176.600 0.029 0.000 1.041 82 K CA 1.044 57.355 56.287 0.040 0.000 0.942 82 K CB -0.314 32.258 32.500 0.119 0.000 0.731 82 K HN 0.178 nan 8.250 nan 0.000 0.439 83 A N 1.221 124.081 122.820 0.066 0.000 2.225 83 A HA -0.182 4.138 4.320 0.000 0.000 0.215 83 A C 1.886 179.484 177.584 0.023 0.000 1.164 83 A CA 1.192 53.268 52.037 0.064 0.000 0.710 83 A CB -0.777 18.259 19.000 0.061 0.000 0.780 83 A HN 0.518 nan 8.150 nan 0.000 0.473 84 H N -0.279 118.741 119.070 -0.085 0.000 2.370 84 H HA 0.092 4.648 4.556 0.000 0.000 0.304 84 H C 1.742 176.964 175.328 -0.178 0.000 1.055 84 H CA 1.417 57.402 56.048 -0.105 0.000 1.373 84 H CB 0.049 29.746 29.762 -0.109 0.000 1.423 84 H HN 0.470 nan 8.280 nan 0.000 0.533 85 K N -0.031 120.148 120.400 -0.368 0.000 2.057 85 K HA -0.094 4.227 4.320 0.000 0.000 0.206 85 K C 0.488 176.662 176.600 -0.710 0.000 1.050 85 K CA 1.260 57.105 56.287 -0.737 0.000 0.935 85 K CB 0.090 31.779 32.500 -1.351 0.000 0.715 85 K HN 0.169 nan 8.250 nan 0.000 0.439 86 F N -0.451 119.493 119.950 -0.011 0.000 2.855 86 F HA 0.363 4.890 4.527 0.001 0.000 0.317 86 F C 1.188 176.989 175.800 0.001 0.000 1.169 86 F CA -0.838 57.163 58.000 0.002 0.000 1.299 86 F CB -0.277 38.733 39.000 0.017 0.000 0.962 86 F HN -0.092 nan 8.300 nan 0.000 0.506 87 A N 0.618 123.480 122.820 0.071 0.000 1.835 87 A HA -0.118 4.202 4.320 0.000 0.000 0.215 87 A C 2.068 179.700 177.584 0.081 0.000 1.199 87 A CA 1.560 53.626 52.037 0.049 0.000 0.615 87 A CB -0.791 18.198 19.000 -0.019 0.000 0.838 87 A HN 0.436 nan 8.150 nan 0.000 0.444 88 L N -0.332 120.947 121.223 0.094 0.000 2.465 88 L HA -0.117 4.223 4.340 0.000 0.000 0.224 88 L C 2.338 179.306 176.870 0.164 0.000 1.145 88 L CA 1.046 55.965 54.840 0.132 0.000 0.834 88 L CB -0.534 41.623 42.059 0.163 0.000 0.944 88 L HN 0.636 nan 8.230 nan 0.000 0.451 89 E N 1.366 121.665 120.200 0.165 0.000 2.108 89 E HA -0.359 3.991 4.350 0.000 0.000 0.203 89 E C 2.173 178.825 176.600 0.088 0.000 1.022 89 E CA 2.052 58.530 56.400 0.130 0.000 0.823 89 E CB 0.020 29.796 29.700 0.126 0.000 0.744 89 E HN 0.419 nan 8.360 nan 0.000 0.456 90 K N -0.708 119.752 120.400 0.099 0.000 2.097 90 K HA -0.175 4.145 4.320 0.000 0.000 0.206 90 K C 1.998 178.661 176.600 0.104 0.000 1.049 90 K CA 1.347 57.682 56.287 0.080 0.000 0.933 90 K CB -0.285 32.263 32.500 0.080 0.000 0.717 90 K HN 0.123 nan 8.250 nan 0.000 0.442 91 F N 1.565 121.500 119.950 -0.024 0.000 2.022 91 F HA -0.108 4.419 4.527 0.000 0.000 0.293 91 F C 1.933 177.690 175.800 -0.071 0.000 1.142 91 F CA 1.391 59.364 58.000 -0.046 0.000 1.177 91 F CB -0.500 38.473 39.000 -0.046 0.000 0.982 91 F HN -0.037 nan 8.300 nan 0.000 0.473 92 I N 0.577 121.190 120.570 0.072 0.000 3.055 92 I HA -0.300 3.871 4.170 0.000 0.000 0.277 92 I C 1.532 177.558 176.117 -0.151 0.000 1.306 92 I CA 1.050 62.300 61.300 -0.083 0.000 1.426 92 I CB -0.492 37.511 38.000 0.006 0.000 1.081 92 I HN 0.265 nan 8.210 nan 0.000 0.502 93 N N 0.289 118.920 118.700 -0.114 0.000 2.414 93 N HA -0.037 4.704 4.740 0.000 0.000 0.177 93 N C 1.421 176.844 175.510 -0.145 0.000 1.062 93 N CA 0.530 53.512 53.050 -0.113 0.000 0.890 93 N CB 0.281 38.737 38.487 -0.051 0.000 1.070 93 N HN 0.426 nan 8.380 nan 0.000 0.454 94 E N 0.141 120.234 120.200 -0.178 0.000 2.481 94 E HA 0.107 4.457 4.350 0.000 0.000 0.195 94 E C 1.205 177.654 176.600 -0.251 0.000 1.047 94 E CA 0.120 56.405 56.400 -0.191 0.000 0.867 94 E CB 0.324 29.914 29.700 -0.183 0.000 0.858 94 E HN 0.300 nan 8.360 nan 0.000 0.513 95 L N 0.203 121.238 121.223 -0.314 0.000 2.554 95 L HA 0.061 4.401 4.340 0.000 0.000 0.225 95 L C 1.955 178.668 176.870 -0.261 0.000 1.104 95 L CA -0.052 54.602 54.840 -0.310 0.000 0.866 95 L CB 0.063 41.900 42.059 -0.371 0.000 1.047 95 L HN 0.175 nan 8.230 nan 0.000 0.468 96 L N 1.161 122.221 121.223 -0.272 0.000 2.043 96 L HA -0.147 4.193 4.340 0.000 0.000 0.212 96 L C -0.223 176.564 176.870 -0.138 0.000 1.075 96 L CA 1.590 56.266 54.840 -0.274 0.000 0.752 96 L CB -1.873 40.052 42.059 -0.224 0.000 0.891 96 L HN 0.276 nan 8.230 nan 0.000 0.432 97 P HA -0.051 nan 4.420 nan 0.000 0.237 97 P C 1.587 178.846 177.300 -0.068 0.000 1.178 97 P CA 0.897 63.956 63.100 -0.067 0.000 0.766 97 P CB 0.255 31.917 31.700 -0.063 0.000 0.876 98 V N -0.356 119.499 119.914 -0.098 0.000 2.949 98 V HA -0.014 4.106 4.120 0.000 0.000 0.245 98 V C 2.508 178.560 176.094 -0.070 0.000 1.086 98 V CA 0.681 62.928 62.300 -0.088 0.000 1.097 98 V CB -0.430 31.321 31.823 -0.121 0.000 0.762 98 V HN -0.016 nan 8.190 nan 0.000 0.470 99 I N 0.203 120.724 120.570 -0.082 0.000 2.286 99 I HA -0.149 4.021 4.170 0.000 0.000 0.245 99 I C 2.211 178.335 176.117 0.011 0.000 1.104 99 I CA 1.294 62.575 61.300 -0.032 0.000 1.397 99 I CB -0.510 37.473 38.000 -0.028 0.000 1.072 99 I HN 0.302 nan 8.210 nan 0.000 0.417 100 D N 1.227 121.632 120.400 0.009 0.000 2.092 100 D HA -0.181 4.459 4.640 0.000 0.000 0.193 100 D C 2.357 178.662 176.300 0.008 0.000 0.994 100 D CA 2.068 56.082 54.000 0.024 0.000 0.828 100 D CB -0.339 40.473 40.800 0.019 0.000 0.963 100 D HN 0.331 nan 8.370 nan 0.000 0.450 101 S N -0.078 115.618 115.700 -0.008 0.000 2.442 101 S HA -0.119 4.351 4.470 0.000 0.000 0.236 101 S C 1.944 176.541 174.600 -0.005 0.000 1.007 101 S CA 0.405 58.600 58.200 -0.008 0.000 0.965 101 S CB -0.350 62.840 63.200 -0.017 0.000 0.773 101 S HN 0.125 nan 8.310 nan 0.000 0.504 102 L N 3.186 124.406 121.223 -0.005 0.000 2.023 102 L HA -0.014 4.326 4.340 0.000 0.000 0.205 102 L C 2.036 178.910 176.870 0.007 0.000 1.073 102 L CA 2.417 57.256 54.840 -0.001 0.000 0.745 102 L CB -0.776 41.281 42.059 -0.003 0.000 0.900 102 L HN 0.470 nan 8.230 nan 0.000 0.435 103 D N -1.646 118.763 120.400 0.016 0.000 2.277 103 D HA -0.201 4.439 4.640 0.000 0.000 0.208 103 D C 2.168 178.475 176.300 0.012 0.000 0.962 103 D CA 0.732 54.742 54.000 0.018 0.000 0.865 103 D CB -0.525 40.293 40.800 0.029 0.000 0.939 103 D HN 0.277 nan 8.370 nan 0.000 0.510 104 R N 0.387 120.893 120.500 0.011 0.000 2.120 104 R HA 0.028 4.368 4.340 0.000 0.000 0.234 104 R C 2.014 178.316 176.300 0.003 0.000 1.123 104 R CA 1.263 57.367 56.100 0.007 0.000 0.975 104 R CB -0.214 30.089 30.300 0.004 0.000 0.866 104 R HN 0.230 nan 8.270 nan 0.000 0.446 105 A N 0.031 122.852 122.820 0.002 0.000 2.168 105 A HA 0.009 4.329 4.320 0.000 0.000 0.215 105 A C 1.819 179.404 177.584 0.002 0.000 1.152 105 A CA 0.653 52.691 52.037 0.001 0.000 0.716 105 A CB -0.073 18.926 19.000 -0.001 0.000 0.794 105 A HN 0.296 nan 8.150 nan 0.000 0.465 106 L N -1.799 119.427 121.223 0.004 0.000 2.463 106 L HA 0.053 4.394 4.340 0.000 0.000 0.219 106 L C 2.324 179.196 176.870 0.003 0.000 1.088 106 L CA 0.566 55.408 54.840 0.004 0.000 0.849 106 L CB -0.190 41.873 42.059 0.006 0.000 1.012 106 L HN 0.444 nan 8.230 nan 0.000 0.468 107 E N 0.541 120.743 120.200 0.003 0.000 2.006 107 E HA -0.208 4.142 4.350 0.000 0.000 0.192 107 E C 2.209 178.810 176.600 0.001 0.000 0.993 107 E CA 1.744 58.145 56.400 0.002 0.000 0.808 107 E CB 0.042 29.744 29.700 0.003 0.000 0.764 107 E HN 0.285 nan 8.360 nan 0.000 0.449 108 V N 0.056 119.970 119.914 0.001 0.000 2.469 108 V HA -0.125 3.996 4.120 0.000 0.000 0.251 108 V C 1.223 177.317 176.094 -0.000 0.000 1.064 108 V CA 1.090 63.390 62.300 0.000 0.000 1.066 108 V CB -1.153 30.670 31.823 -0.000 0.000 0.667 108 V HN 0.279 nan 8.190 nan 0.000 0.461 117 S N 0.921 116.622 115.700 0.001 0.000 2.387 117 S HA 0.236 4.707 4.470 0.000 0.000 0.226 117 S C 1.796 176.397 174.600 0.002 0.000 1.026 117 S CA 1.604 59.805 58.200 0.002 0.000 0.972 117 S CB -0.261 62.940 63.200 0.002 0.000 0.814 117 S HN 0.717 nan 8.310 nan 0.000 0.477 118 A N 1.061 123.883 122.820 0.002 0.000 1.865 118 A HA -0.070 4.250 4.320 0.000 0.000 0.217 118 A C 2.304 179.889 177.584 0.002 0.000 1.191 118 A CA 2.075 54.113 52.037 0.002 0.000 0.623 118 A CB -0.689 18.312 19.000 0.002 0.000 0.826 118 A HN 0.640 nan 8.150 nan 0.000 0.444 119 M N -0.435 119.166 119.600 0.002 0.000 2.143 119 M HA -0.178 4.302 4.480 0.000 0.000 0.258 119 M C 1.843 178.144 176.300 0.002 0.000 1.071 119 M CA 1.992 57.293 55.300 0.001 0.000 1.088 119 M CB -0.234 32.367 32.600 0.001 0.000 1.360 119 M HN 0.211 nan 8.290 nan 0.000 0.404 120 V N 0.377 120.292 119.914 0.002 0.000 2.323 120 V HA -0.234 3.886 4.120 0.000 0.000 0.244 120 V C 2.329 178.425 176.094 0.004 0.000 1.041 120 V CA 2.198 64.500 62.300 0.003 0.000 1.025 120 V CB -0.852 30.973 31.823 0.003 0.000 0.656 120 V HN 0.625 nan 8.190 nan 0.000 0.451 121 E N -0.108 120.094 120.200 0.004 0.000 2.265 121 E HA -0.269 4.081 4.350 0.000 0.000 0.196 121 E C 1.522 178.125 176.600 0.005 0.000 0.996 121 E CA 1.458 57.860 56.400 0.005 0.000 0.832 121 E CB -0.099 29.603 29.700 0.004 0.000 0.756 121 E HN 0.570 nan 8.360 nan 0.000 0.491 122 D N 0.934 121.336 120.400 0.004 0.000 2.085 122 D HA -0.095 4.545 4.640 0.000 0.000 0.199 122 D C 1.875 178.178 176.300 0.004 0.000 0.981 122 D CA 0.829 54.831 54.000 0.004 0.000 0.834 122 D CB -0.087 40.715 40.800 0.003 0.000 0.992 122 D HN 0.249 nan 8.370 nan 0.000 0.457 123 I N 1.023 121.595 120.570 0.003 0.000 3.334 123 I HA -0.108 4.063 4.170 0.000 0.000 0.282 123 I C 1.891 178.011 176.117 0.006 0.000 1.313 123 I CA 0.777 62.079 61.300 0.003 0.000 1.396 123 I CB -0.671 37.331 38.000 0.002 0.000 1.054 123 I HN -0.007 nan 8.210 nan 0.000 0.495 124 E N 1.088 121.293 120.200 0.007 0.000 2.216 124 E HA -0.089 4.261 4.350 0.000 0.000 0.192 124 E C 2.006 178.613 176.600 0.011 0.000 0.973 124 E CA 0.436 56.842 56.400 0.009 0.000 0.851 124 E CB 0.010 29.715 29.700 0.008 0.000 0.804 124 E HN 0.278 nan 8.360 nan 0.000 0.477 125 L N 0.055 121.284 121.223 0.010 0.000 2.109 125 L HA -0.021 4.320 4.340 0.000 0.000 0.207 125 L C 2.112 178.988 176.870 0.011 0.000 1.086 125 L CA 1.618 56.464 54.840 0.011 0.000 0.760 125 L CB -0.636 41.429 42.059 0.009 0.000 0.910 125 L HN 0.114 nan 8.230 nan 0.000 0.437 126 T N -0.089 114.470 114.554 0.008 0.000 2.643 126 T HA -0.236 4.114 4.350 0.000 0.000 0.264 126 T C 1.876 176.582 174.700 0.008 0.000 1.045 126 T CA 1.860 63.964 62.100 0.006 0.000 1.155 126 T CB -0.445 68.424 68.868 0.001 0.000 0.863 126 T HN 0.356 nan 8.240 nan 0.000 0.420 127 L N 0.993 122.223 121.223 0.011 0.000 2.189 127 L HA -0.164 4.176 4.340 0.000 0.000 0.214 127 L C 2.560 179.447 176.870 0.028 0.000 1.097 127 L CA 1.595 56.447 54.840 0.020 0.000 0.764 127 L CB -0.293 41.780 42.059 0.023 0.000 0.900 127 L HN 0.208 nan 8.230 nan 0.000 0.436 128 K N -0.905 119.509 120.400 0.024 0.000 2.116 128 K HA -0.088 4.232 4.320 0.000 0.000 0.203 128 K C 1.914 178.531 176.600 0.029 0.000 1.052 128 K CA 1.376 57.680 56.287 0.028 0.000 0.952 128 K CB 0.173 32.686 32.500 0.023 0.000 0.729 128 K HN 0.278 nan 8.250 nan 0.000 0.446 129 S N 1.163 116.876 115.700 0.022 0.000 2.395 129 S HA -0.096 4.374 4.470 0.000 0.000 0.225 129 S C 1.723 176.334 174.600 0.018 0.000 1.027 129 S CA 1.021 59.234 58.200 0.022 0.000 0.965 129 S CB -0.118 63.092 63.200 0.016 0.000 0.812 129 S HN 0.281 nan 8.310 nan 0.000 0.482 130 M N 1.807 121.414 119.600 0.011 0.000 2.066 130 M HA -0.036 4.445 4.480 0.000 0.000 0.259 130 M C 1.787 178.096 176.300 0.014 0.000 1.074 130 M CA 1.626 56.923 55.300 -0.004 0.000 1.114 130 M CB -0.538 32.053 32.600 -0.013 0.000 1.306 130 M HN 0.218 nan 8.290 nan 0.000 0.411 131 L N -0.306 120.946 121.223 0.047 0.000 1.990 131 L HA -0.295 4.045 4.340 0.000 0.000 0.213 131 L C 2.256 179.173 176.870 0.080 0.000 1.072 131 L CA 1.605 56.499 54.840 0.090 0.000 0.755 131 L CB -1.101 41.022 42.059 0.106 0.000 0.889 131 L HN 0.371 nan 8.230 nan 0.000 0.432 132 D N -0.520 119.918 120.400 0.063 0.000 2.190 132 D HA -0.152 4.488 4.640 0.000 0.000 0.200 132 D C 2.159 178.507 176.300 0.080 0.000 0.992 132 D CA 1.048 55.088 54.000 0.066 0.000 0.854 132 D CB 0.126 40.957 40.800 0.052 0.000 0.936 132 D HN 0.112 nan 8.370 nan 0.000 0.462 133 V N 0.629 120.581 119.914 0.063 0.000 2.346 133 V HA -0.184 3.937 4.120 0.000 0.000 0.244 133 V C 2.721 178.860 176.094 0.075 0.000 1.037 133 V CA 1.506 63.846 62.300 0.067 0.000 1.029 133 V CB -0.438 31.386 31.823 0.002 0.000 0.663 133 V HN 0.162 nan 8.190 nan 0.000 0.454 134 V N -0.874 119.051 119.914 0.019 0.000 2.594 134 V HA -0.190 3.930 4.120 0.000 0.000 0.253 134 V C 2.359 178.541 176.094 0.146 0.000 1.069 134 V CA 1.666 63.980 62.300 0.023 0.000 1.082 134 V CB -1.068 30.746 31.823 -0.014 0.000 0.680 134 V HN 0.422 nan 8.190 nan 0.000 0.469 135 R N 1.032 121.617 120.500 0.141 0.000 2.148 135 R HA -0.066 4.274 4.340 0.000 0.000 0.227 135 R C 2.656 179.059 176.300 0.172 0.000 1.103 135 R CA 1.689 57.875 56.100 0.144 0.000 0.983 135 R CB -0.580 29.786 30.300 0.110 0.000 0.874 135 R HN 0.705 nan 8.270 nan 0.000 0.451 136 K N 0.854 121.396 120.400 0.236 0.000 2.057 136 K HA -0.105 4.216 4.320 0.000 0.000 0.207 136 K C 1.130 177.897 176.600 0.279 0.000 1.049 136 K CA 1.358 57.804 56.287 0.266 0.000 0.931 136 K CB -0.684 32.044 32.500 0.380 0.000 0.714 136 K HN 0.053 nan 8.250 nan 0.000 0.440 137 F N 1.135 121.101 119.950 0.027 0.000 2.833 137 F HA 0.423 4.951 4.527 0.000 0.000 0.327 137 F C 1.683 177.496 175.800 0.021 0.000 1.184 137 F CA -0.587 57.422 58.000 0.015 0.000 1.328 137 F CB -0.451 38.560 39.000 0.018 0.000 1.440 137 F HN 0.408 nan 8.300 nan 0.000 0.569 138 G N -0.058 108.833 108.800 0.151 0.000 2.175 138 G HA2 -0.275 3.685 3.960 0.000 0.000 0.265 138 G HA3 -0.275 3.685 3.960 0.000 0.000 0.265 138 G C 0.080 175.061 174.900 0.135 0.000 0.979 138 G CA 0.308 45.475 45.100 0.111 0.000 0.663 138 G HN 0.292 nan 8.290 nan 0.000 0.533 139 V N 0.278 120.287 119.914 0.158 0.000 2.465 139 V HA 0.672 4.792 4.120 0.000 0.000 0.279 139 V C 0.282 176.465 176.094 0.149 0.000 1.045 139 V CA -0.520 61.877 62.300 0.161 0.000 0.938 139 V CB 1.740 33.664 31.823 0.169 0.000 0.986 139 V HN 0.365 nan 8.190 nan 0.000 0.467 140 E N 3.211 123.491 120.200 0.133 0.000 2.244 140 E HA 0.612 4.962 4.350 0.000 0.000 0.266 140 E C -1.276 175.362 176.600 0.064 0.000 0.914 140 E CA -0.586 55.867 56.400 0.089 0.000 0.794 140 E CB 2.187 31.919 29.700 0.053 0.000 1.210 140 E HN 0.355 nan 8.360 nan 0.000 0.414 141 V N 4.220 124.129 119.914 -0.010 0.000 2.394 141 V HA 0.298 4.418 4.120 0.000 0.000 0.282 141 V C -0.207 175.792 176.094 -0.158 0.000 1.031 141 V CA -0.797 61.397 62.300 -0.176 0.000 0.881 141 V CB 1.224 32.932 31.823 -0.192 0.000 0.982 141 V HN 0.590 nan 8.190 nan 0.000 0.451 142 I N 4.923 125.369 120.570 -0.206 0.000 2.308 142 I HA 0.470 4.641 4.170 0.000 0.000 0.293 142 I C 0.742 176.794 176.117 -0.108 0.000 1.078 142 I CA 0.183 61.408 61.300 -0.124 0.000 1.292 142 I CB 0.539 38.468 38.000 -0.118 0.000 1.423 142 I HN 0.792 nan 8.210 nan 0.000 0.493 143 A N 5.827 128.616 122.820 -0.051 0.000 3.076 143 A HA 0.196 4.516 4.320 0.000 0.000 0.192 143 A C 0.061 177.643 177.584 -0.005 0.000 1.076 143 A CA -0.514 51.502 52.037 -0.036 0.000 1.235 143 A CB 0.001 18.953 19.000 -0.079 0.000 1.249 143 A HN 0.627 nan 8.150 nan 0.000 0.622 144 E N 1.806 122.024 120.200 0.030 0.000 2.155 144 E HA 0.473 4.823 4.350 0.000 0.000 0.264 144 E C 0.438 177.059 176.600 0.034 0.000 0.886 144 E CA 0.011 56.427 56.400 0.028 0.000 0.752 144 E CB 1.098 30.815 29.700 0.029 0.000 1.133 144 E HN 0.506 nan 8.360 nan 0.000 0.414 145 T N 2.112 116.669 114.554 0.005 0.000 2.689 145 T HA 0.056 4.407 4.350 0.000 0.000 0.308 145 T C 0.732 175.427 174.700 -0.008 0.000 1.021 145 T CA -0.413 61.678 62.100 -0.014 0.000 0.973 145 T CB 0.131 68.987 68.868 -0.020 0.000 1.113 145 T HN 0.626 nan 8.240 nan 0.000 0.522 146 N N -0.021 118.666 118.700 -0.021 0.000 2.689 146 N HA -0.149 4.591 4.740 0.000 0.000 0.263 146 N C -0.609 174.901 175.510 -0.001 0.000 0.987 146 N CA 0.851 53.893 53.050 -0.014 0.000 0.782 146 N CB -1.715 36.767 38.487 -0.008 0.000 0.903 146 N HN 0.953 nan 8.380 nan 0.000 0.547 147 V N -2.442 117.472 119.914 0.000 0.000 2.971 147 V HA 0.755 4.875 4.120 0.000 0.000 0.309 147 V C -2.447 173.659 176.094 0.020 0.000 1.130 147 V CA -2.205 60.113 62.300 0.030 0.000 0.964 147 V CB 2.321 34.191 31.823 0.077 0.000 1.029 147 V HN -0.089 nan 8.190 nan 0.000 0.427 148 P HA 0.213 nan 4.420 nan 0.000 0.270 148 P C -0.336 176.992 177.300 0.046 0.000 1.223 148 P CA -0.285 62.828 63.100 0.022 0.000 0.785 148 P CB 0.453 32.169 31.700 0.028 0.000 0.923 149 L N 2.187 123.414 121.223 0.006 0.000 2.462 149 L HA 0.146 4.486 4.340 0.000 0.000 0.272 149 L C 0.056 177.035 176.870 0.181 0.000 1.166 149 L CA 0.608 55.463 54.840 0.024 0.000 0.880 149 L CB -0.305 41.738 42.059 -0.027 0.000 1.142 149 L HN 0.241 nan 8.230 nan 0.000 0.473 150 D N 6.896 127.574 120.400 0.463 0.000 2.454 150 D HA 0.355 4.995 4.640 0.000 0.000 0.247 150 D C -1.971 174.412 176.300 0.137 0.000 1.129 150 D CA -2.197 51.926 54.000 0.204 0.000 0.877 150 D CB 1.532 42.374 40.800 0.070 0.000 1.082 150 D HN 0.287 nan 8.370 nan 0.000 0.537 151 P HA -0.058 nan 4.420 nan 0.000 0.236 151 P C 0.449 177.761 177.300 0.020 0.000 1.172 151 P CA 0.599 63.736 63.100 0.062 0.000 0.759 151 P CB 0.195 31.920 31.700 0.042 0.000 0.843 152 N N -0.868 117.825 118.700 -0.012 0.000 2.446 152 N HA 0.018 4.758 4.740 0.000 0.000 0.179 152 N C 0.863 176.334 175.510 -0.064 0.000 1.054 152 N CA 0.271 53.301 53.050 -0.034 0.000 0.905 152 N CB 0.362 38.827 38.487 -0.037 0.000 0.973 152 N HN -0.082 nan 8.380 nan 0.000 0.448 153 V N 0.151 119.992 119.914 -0.122 0.000 3.823 153 V HA 0.197 4.317 4.120 0.000 0.000 0.511 153 V C -1.737 174.228 176.094 -0.214 0.000 1.722 153 V CA -0.355 61.841 62.300 -0.173 0.000 2.032 153 V CB -0.132 31.544 31.823 -0.245 0.000 1.128 153 V HN 0.123 nan 8.190 nan 0.000 0.581 154 H N 1.227 120.292 119.070 -0.009 0.000 2.930 154 H HA 0.566 5.122 4.556 0.000 0.000 0.371 154 H C -1.073 174.250 175.328 -0.008 0.000 1.169 154 H CA -0.301 55.740 56.048 -0.011 0.000 1.157 154 H CB 2.197 31.952 29.762 -0.011 0.000 1.789 154 H HN 0.411 nan 8.280 nan 0.000 0.547 155 Q N 1.860 121.737 119.800 0.129 0.000 2.490 155 Q HA 0.560 4.900 4.340 0.000 0.000 0.255 155 Q C -1.091 174.922 176.000 0.021 0.000 0.997 155 Q CA -0.896 54.942 55.803 0.059 0.000 0.709 155 Q CB 0.928 29.691 28.738 0.042 0.000 1.255 155 Q HN 0.787 nan 8.270 nan 0.000 0.486 156 A N 3.818 126.641 122.820 0.006 0.000 2.537 156 A HA 0.060 4.380 4.320 0.000 0.000 0.260 156 A C 0.394 177.971 177.584 -0.011 0.000 1.082 156 A CA 0.113 52.138 52.037 -0.020 0.000 0.765 156 A CB 0.037 19.024 19.000 -0.021 0.000 1.019 156 A HN 0.814 nan 8.150 nan 0.000 0.507 157 I N 1.529 122.090 120.570 -0.015 0.000 4.018 157 I HA 0.453 4.624 4.170 0.000 0.000 0.337 157 I C 0.857 176.967 176.117 -0.012 0.000 1.327 157 I CA 0.476 61.771 61.300 -0.009 0.000 1.100 157 I CB -0.245 37.751 38.000 -0.006 0.000 1.025 157 I HN 0.837 nan 8.210 nan 0.000 0.396 158 A N 0.088 122.897 122.820 -0.017 0.000 2.586 158 A HA 0.539 4.859 4.320 0.000 0.000 0.298 158 A C -1.027 176.544 177.584 -0.021 0.000 1.013 158 A CA -0.654 51.373 52.037 -0.016 0.000 0.707 158 A CB 0.753 19.745 19.000 -0.015 0.000 1.276 158 A HN -0.094 nan 8.150 nan 0.000 0.414 159 M N 1.780 121.370 119.600 -0.017 0.000 2.264 159 M HA 0.581 5.062 4.480 0.000 0.000 0.352 159 M C -0.717 175.573 176.300 -0.017 0.000 1.173 159 M CA -0.512 54.777 55.300 -0.018 0.000 1.075 159 M CB 1.208 33.800 32.600 -0.014 0.000 1.621 159 M HN 0.519 nan 8.290 nan 0.000 0.457 160 V N 2.540 122.442 119.914 -0.019 0.000 2.638 160 V HA 0.239 4.359 4.120 0.000 0.000 0.306 160 V C -0.164 175.921 176.094 -0.015 0.000 1.052 160 V CA -0.881 61.410 62.300 -0.016 0.000 0.885 160 V CB 2.261 34.073 31.823 -0.018 0.000 0.999 160 V HN 0.751 nan 8.190 nan 0.000 0.424 161 E N 2.535 122.727 120.200 -0.012 0.000 1.985 161 E HA 0.363 4.713 4.350 0.000 0.000 0.268 161 E C -0.261 176.332 176.600 -0.011 0.000 1.219 161 E CA 0.199 56.593 56.400 -0.011 0.000 0.942 161 E CB 0.748 30.443 29.700 -0.009 0.000 1.045 161 E HN 0.551 nan 8.360 nan 0.000 0.413 162 S N 2.227 117.920 115.700 -0.012 0.000 2.556 162 S HA 0.239 4.709 4.470 0.000 0.000 0.271 162 S C -0.705 173.888 174.600 -0.011 0.000 1.135 162 S CA -0.777 57.416 58.200 -0.012 0.000 0.858 162 S CB 1.262 64.454 63.200 -0.014 0.000 1.114 162 S HN 0.366 nan 8.310 nan 0.000 0.468 163 D N 1.124 121.518 120.400 -0.010 0.000 2.469 163 D HA 0.176 4.817 4.640 0.000 0.000 0.215 163 D C 0.309 176.604 176.300 -0.009 0.000 1.154 163 D CA -0.025 53.969 54.000 -0.009 0.000 0.832 163 D CB 0.360 41.156 40.800 -0.007 0.000 1.008 163 D HN 0.522 nan 8.370 nan 0.000 0.506 164 D N 0.540 120.934 120.400 -0.010 0.000 2.218 164 D HA -0.061 4.579 4.640 0.000 0.000 0.204 164 D C 1.168 177.461 176.300 -0.011 0.000 0.976 164 D CA 0.860 54.854 54.000 -0.010 0.000 0.853 164 D CB 0.901 41.694 40.800 -0.012 0.000 0.939 164 D HN 0.182 nan 8.370 nan 0.000 0.481 165 V N -3.959 115.947 119.914 -0.013 0.000 3.216 165 V HA 0.703 4.823 4.120 0.000 0.000 0.302 165 V C -0.638 175.448 176.094 -0.013 0.000 1.286 165 V CA -1.516 60.776 62.300 -0.013 0.000 1.048 165 V CB 1.427 33.240 31.823 -0.017 0.000 1.081 165 V HN -0.030 nan 8.190 nan 0.000 0.442 166 A N 2.044 124.857 122.820 -0.011 0.000 2.565 166 A HA 0.537 4.857 4.320 0.000 0.000 0.237 166 A C -2.211 175.365 177.584 -0.013 0.000 1.053 166 A CA -0.450 51.582 52.037 -0.010 0.000 0.755 166 A CB -0.915 18.081 19.000 -0.007 0.000 0.980 166 A HN 0.822 nan 8.150 nan 0.000 0.506 167 P HA 0.242 nan 4.420 nan 0.000 0.262 167 P C 1.094 178.386 177.300 -0.014 0.000 1.182 167 P CA 1.801 64.893 63.100 -0.013 0.000 0.761 167 P CB 0.599 32.293 31.700 -0.010 0.000 0.795 168 G N 1.984 110.772 108.800 -0.020 0.000 2.232 168 G HA2 -0.215 3.745 3.960 0.000 0.000 0.226 168 G HA3 -0.215 3.745 3.960 0.000 0.000 0.226 168 G C 0.285 175.165 174.900 -0.032 0.000 0.996 168 G CA -0.340 44.747 45.100 -0.021 0.000 0.626 168 G HN 0.552 nan 8.290 nan 0.000 0.509 169 N N 0.007 118.685 118.700 -0.036 0.000 2.493 169 N HA 0.506 5.246 4.740 0.000 0.000 0.275 169 N C 0.471 175.931 175.510 -0.084 0.000 1.186 169 N CA 0.252 53.273 53.050 -0.050 0.000 0.978 169 N CB 1.914 40.383 38.487 -0.031 0.000 1.184 169 N HN 0.856 nan 8.380 nan 0.000 0.487 170 V N 1.218 121.053 119.914 -0.132 0.000 2.529 170 V HA 0.075 4.196 4.120 0.000 0.000 0.292 170 V C 0.857 176.894 176.094 -0.095 0.000 1.028 170 V CA -0.139 62.058 62.300 -0.172 0.000 1.074 170 V CB 0.412 32.063 31.823 -0.286 0.000 0.958 170 V HN 0.660 nan 8.190 nan 0.000 0.481 171 L N 4.877 126.053 121.223 -0.078 0.000 2.354 171 L HA 0.732 5.073 4.340 0.000 0.000 0.212 171 L C 0.854 177.699 176.870 -0.043 0.000 1.091 171 L CA 1.514 56.325 54.840 -0.050 0.000 0.828 171 L CB -0.376 41.658 42.059 -0.041 0.000 0.973 171 L HN 1.155 nan 8.230 nan 0.000 0.461 172 G N -0.264 108.506 108.800 -0.050 0.000 2.519 172 G HA2 0.424 4.384 3.960 0.000 0.000 0.292 172 G HA3 0.424 4.384 3.960 0.000 0.000 0.292 172 G C -1.718 173.157 174.900 -0.042 0.000 1.507 172 G CA -0.191 44.887 45.100 -0.038 0.000 0.806 172 G HN 0.375 nan 8.290 nan 0.000 0.523 173 I N -0.447 120.105 120.570 -0.031 0.000 2.378 173 I HA 0.495 4.665 4.170 0.000 0.000 0.291 173 I C 0.524 176.630 176.117 -0.019 0.000 0.992 173 I CA -1.245 60.039 61.300 -0.027 0.000 1.154 173 I CB 1.782 39.769 38.000 -0.021 0.000 1.315 173 I HN 0.380 nan 8.210 nan 0.000 0.448 174 M N 3.723 123.314 119.600 -0.015 0.000 2.349 174 M HA 0.125 4.606 4.480 0.000 0.000 0.266 174 M C 0.525 176.823 176.300 -0.003 0.000 1.076 174 M CA 1.145 56.440 55.300 -0.008 0.000 1.126 174 M CB -0.571 32.025 32.600 -0.006 0.000 1.392 174 M HN 0.842 nan 8.290 nan 0.000 0.440 175 Q N 0.289 120.087 119.800 -0.004 0.000 2.429 175 Q HA 0.183 4.524 4.340 0.000 0.000 0.247 175 Q C -1.210 174.777 176.000 -0.021 0.000 0.915 175 Q CA -0.368 55.436 55.803 0.001 0.000 0.971 175 Q CB 1.953 30.703 28.738 0.020 0.000 1.468 175 Q HN 0.037 nan 8.270 nan 0.000 0.439 176 K N 0.959 121.323 120.400 -0.059 0.000 2.586 176 K HA 0.117 4.438 4.320 0.000 0.000 0.280 176 K C 0.034 176.492 176.600 -0.237 0.000 0.972 176 K CA 1.260 57.426 56.287 -0.202 0.000 1.040 176 K CB 0.324 32.632 32.500 -0.320 0.000 0.870 176 K HN 0.649 nan 8.250 nan 0.000 0.497 177 G N 2.246 110.858 108.800 -0.313 0.000 2.513 177 G HA2 0.488 4.448 3.960 0.000 0.000 0.317 177 G HA3 0.488 4.448 3.960 0.000 0.000 0.317 177 G C -1.645 173.072 174.900 -0.306 0.000 1.277 177 G CA -0.519 44.477 45.100 -0.174 0.000 0.955 177 G HN 0.394 nan 8.290 nan 0.000 0.484 178 Y N 0.514 120.813 120.300 -0.001 0.000 2.429 178 Y HA 0.638 5.188 4.550 0.000 0.000 0.342 178 Y C 0.756 176.657 175.900 0.003 0.000 1.004 178 Y CA -0.870 57.232 58.100 0.004 0.000 1.075 178 Y CB 2.602 41.065 38.460 0.005 0.000 1.214 178 Y HN 0.606 nan 8.280 nan 0.000 0.455 179 T N 0.767 115.417 114.554 0.160 0.000 2.841 179 T HA 0.607 4.957 4.350 0.000 0.000 0.283 179 T C -1.406 173.382 174.700 0.146 0.000 1.000 179 T CA -0.789 61.378 62.100 0.111 0.000 0.977 179 T CB 1.513 70.420 68.868 0.065 0.000 0.979 179 T HN 0.412 nan 8.240 nan 0.000 0.446 180 L N 3.848 125.169 121.223 0.163 0.000 2.294 180 L HA 0.502 4.842 4.340 0.000 0.000 0.283 180 L C 0.256 177.361 176.870 0.393 0.000 1.015 180 L CA 0.144 55.132 54.840 0.246 0.000 0.831 180 L CB 0.008 42.227 42.059 0.267 0.000 1.217 180 L HN 0.851 nan 8.230 nan 0.000 0.420 181 N N 4.515 123.365 118.700 0.249 0.000 2.716 181 N HA -0.246 4.494 4.740 0.000 0.000 0.250 181 N C 0.986 176.656 175.510 0.267 0.000 1.033 181 N CA 1.244 54.407 53.050 0.189 0.000 0.727 181 N CB -0.890 37.595 38.487 -0.005 0.000 0.950 181 N HN 1.153 nan 8.380 nan 0.000 0.541 182 G N -0.636 108.295 108.800 0.218 0.000 2.349 182 G HA2 -0.332 3.629 3.960 0.000 0.000 0.213 182 G HA3 -0.332 3.629 3.960 0.000 0.000 0.213 182 G C 0.013 174.996 174.900 0.138 0.000 1.044 182 G CA 0.375 45.580 45.100 0.176 0.000 0.633 182 G HN 0.774 nan 8.290 nan 0.000 0.506 183 R N 1.349 121.938 120.500 0.149 0.000 2.410 183 R HA 0.640 4.980 4.340 0.000 0.000 0.288 183 R C -0.591 175.680 176.300 -0.049 0.000 1.051 183 R CA 0.272 56.334 56.100 -0.064 0.000 1.021 183 R CB 0.835 30.873 30.300 -0.437 0.000 1.032 183 R HN 0.050 nan 8.270 nan 0.000 0.481 184 T N 5.136 119.657 114.554 -0.055 0.000 2.794 184 T HA 0.165 4.516 4.350 0.000 0.000 0.296 184 T C 1.234 175.913 174.700 -0.035 0.000 0.949 184 T CA -0.561 61.525 62.100 -0.025 0.000 1.101 184 T CB 0.672 69.526 68.868 -0.024 0.000 0.905 184 T HN 0.733 nan 8.240 nan 0.000 0.516 185 I N 0.772 121.346 120.570 0.007 0.000 3.645 185 I HA 0.451 4.621 4.170 0.000 0.000 0.300 185 I C 0.701 176.836 176.117 0.030 0.000 1.260 185 I CA 0.147 61.449 61.300 0.003 0.000 1.365 185 I CB 0.318 38.330 38.000 0.020 0.000 1.077 185 I HN 0.404 nan 8.210 nan 0.000 0.439 186 R N 1.782 122.321 120.500 0.065 0.000 2.879 186 R HA 0.540 4.880 4.340 0.000 0.000 0.291 186 R C -1.034 175.304 176.300 0.064 0.000 1.246 186 R CA -0.012 56.133 56.100 0.075 0.000 1.083 186 R CB 1.032 31.409 30.300 0.129 0.000 1.274 186 R HN 0.241 nan 8.270 nan 0.000 0.393 187 A N 2.932 125.772 122.820 0.034 0.000 2.466 187 A HA 0.577 4.897 4.320 0.000 0.000 0.238 187 A C 0.348 177.955 177.584 0.038 0.000 1.074 187 A CA 0.314 52.365 52.037 0.023 0.000 0.774 187 A CB 0.295 19.311 19.000 0.026 0.000 1.015 187 A HN 0.874 nan 8.150 nan 0.000 0.498 188 A N 1.948 124.795 122.820 0.045 0.000 2.351 188 A HA 0.564 4.884 4.320 0.000 0.000 0.257 188 A C 0.279 177.902 177.584 0.066 0.000 1.087 188 A CA -0.218 51.848 52.037 0.048 0.000 0.798 188 A CB 0.000 19.041 19.000 0.068 0.000 1.033 188 A HN 0.826 nan 8.150 nan 0.000 0.488 189 M N 3.022 122.643 119.600 0.034 0.000 2.206 189 M HA 0.291 4.772 4.480 0.000 0.000 0.353 189 M C -0.071 176.229 176.300 0.000 0.000 1.242 189 M CA -0.367 54.945 55.300 0.020 0.000 1.179 189 M CB 0.499 33.106 32.600 0.013 0.000 1.374 189 M HN 0.652 nan 8.290 nan 0.000 0.427 190 V N 0.184 120.088 119.914 -0.017 0.000 3.336 190 V HA 0.672 4.792 4.120 0.000 0.000 0.314 190 V C -0.072 175.986 176.094 -0.061 0.000 1.088 190 V CA -0.544 61.718 62.300 -0.064 0.000 1.033 190 V CB 1.811 33.532 31.823 -0.169 0.000 1.181 190 V HN 0.639 nan 8.190 nan 0.000 0.449 191 T N 1.185 115.696 114.554 -0.073 0.000 2.934 191 T HA 0.560 4.911 4.350 0.000 0.000 0.328 191 T C -0.660 173.999 174.700 -0.070 0.000 1.068 191 T CA -0.256 61.811 62.100 -0.056 0.000 1.018 191 T CB 0.324 69.167 68.868 -0.041 0.000 1.009 191 T HN 0.740 nan 8.240 nan 0.000 0.471 192 V N 3.821 123.695 119.914 -0.066 0.000 2.834 192 V HA 0.715 4.835 4.120 0.000 0.000 0.301 192 V C 0.825 176.892 176.094 -0.045 0.000 1.066 192 V CA -0.880 61.380 62.300 -0.066 0.000 1.052 192 V CB 1.230 33.017 31.823 -0.060 0.000 1.021 192 V HN 0.988 nan 8.190 nan 0.000 0.480 193 A N 2.938 125.733 122.820 -0.041 0.000 2.305 193 A HA 0.802 5.122 4.320 0.000 0.000 0.322 193 A C 0.104 177.675 177.584 -0.022 0.000 1.187 193 A CA -0.369 51.651 52.037 -0.029 0.000 0.825 193 A CB 0.734 19.718 19.000 -0.027 0.000 1.164 193 A HN 1.094 nan 8.150 nan 0.000 0.498 194 K N 0.957 121.347 120.400 -0.018 0.000 2.156 194 K HA 0.836 5.156 4.320 0.000 0.000 0.250 194 K C 0.265 176.858 176.600 -0.011 0.000 0.955 194 K CA -0.267 56.012 56.287 -0.013 0.000 0.855 194 K CB 1.223 33.716 32.500 -0.012 0.000 1.101 194 K HN 2.220 nan 8.250 nan 0.000 0.434 195 A N 1.260 124.074 122.820 -0.009 0.000 2.561 195 A HA 0.431 4.752 4.320 0.000 0.000 0.234 195 A C 2.033 179.613 177.584 -0.007 0.000 1.055 195 A CA 1.062 53.094 52.037 -0.008 0.000 0.756 195 A CB -0.846 18.150 19.000 -0.006 0.000 0.986 195 A HN 2.049 nan 8.150 nan 0.000 0.505 196 K N 0.921 121.317 120.400 -0.007 0.000 2.413 196 K HA -0.015 4.305 4.320 0.000 0.000 0.205 196 K C 1.226 177.822 176.600 -0.006 0.000 0.830 196 K CA 3.650 59.933 56.287 -0.006 0.000 0.991 196 K CB -1.520 30.977 32.500 -0.005 0.000 1.171 196 K HN 2.829 nan 8.250 nan 0.000 0.553 197 A N 0.000 122.817 122.820 -0.005 0.000 2.254 197 A HA 0.000 4.320 4.320 0.000 0.000 0.244 197 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 197 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 197 A HN 0.000 nan 8.150 nan 0.000 0.486