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 1khi_1_A DATA FIRST_RESID 27 DATA SEQUENCE GSASQTVTIP CHHIRLGDIL ILQGRPCQVI RISTSAATGQ HRYLGVDLFT DATA SEQUENCE KQLHEESSFV SNPAPSVVVQ TMLGPVFKQY RVLDMQDGSI VAMTETGDVK DATA SEQUENCE QNLPVIDQSS LWNRLQKAFE SGRGSVRVLV VSDHGREMAV DMKVVHG 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 27 G HA2 0.000 nan 3.960 nan 0.000 0.244 27 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 27 G C 0.000 174.839 174.900 -0.101 0.000 0.946 27 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 28 S N 0.578 116.193 115.700 -0.142 0.000 2.596 28 S HA 0.776 5.246 4.470 0.000 0.000 0.262 28 S C 1.454 175.735 174.600 -0.532 0.000 1.218 28 S CA 0.508 58.564 58.200 -0.240 0.000 0.998 28 S CB 0.451 63.565 63.200 -0.143 0.000 1.060 28 S HN 1.948 nan 8.310 nan 0.000 0.552 29 A N 1.232 123.683 122.820 -0.615 0.000 2.466 29 A HA 0.409 4.729 4.320 0.000 0.000 0.238 29 A C 0.570 177.966 177.584 -0.312 0.000 1.074 29 A CA 0.111 51.763 52.037 -0.641 0.000 0.774 29 A CB -0.357 18.476 19.000 -0.278 0.000 1.015 29 A HN 0.916 nan 8.150 nan 0.000 0.498 30 S N 0.634 116.200 115.700 -0.224 0.000 2.558 30 S HA 0.048 4.518 4.470 0.000 0.000 0.291 30 S C 0.435 174.956 174.600 -0.132 0.000 1.306 30 S CA 0.051 58.164 58.200 -0.145 0.000 1.056 30 S CB -0.110 63.024 63.200 -0.110 0.000 0.836 30 S HN 0.658 nan 8.310 nan 0.000 0.504 31 Q N 1.707 121.435 119.800 -0.119 0.000 2.421 31 Q HA 0.378 4.718 4.340 0.000 0.000 0.255 31 Q C 0.445 176.367 176.000 -0.129 0.000 1.013 31 Q CA 0.080 55.819 55.803 -0.105 0.000 0.895 31 Q CB 0.877 29.564 28.738 -0.085 0.000 1.271 31 Q HN 0.866 nan 8.270 nan 0.000 0.460 32 T N -2.660 111.828 114.554 -0.110 0.000 2.838 32 T HA 0.755 5.105 4.350 0.000 0.000 0.292 32 T C -0.611 174.028 174.700 -0.102 0.000 1.113 32 T CA -0.859 61.167 62.100 -0.123 0.000 1.008 32 T CB 1.255 70.060 68.868 -0.105 0.000 1.259 32 T HN 0.494 nan 8.240 nan 0.000 0.520 33 V N -2.070 117.779 119.914 -0.108 0.000 3.007 33 V HA 0.813 4.933 4.120 0.000 0.000 0.311 33 V C -0.351 175.689 176.094 -0.091 0.000 1.120 33 V CA -0.930 61.317 62.300 -0.087 0.000 0.980 33 V CB 1.539 33.313 31.823 -0.082 0.000 1.033 33 V HN 1.074 nan 8.190 nan 0.000 0.429 34 T N 5.362 119.867 114.554 -0.082 0.000 2.817 34 T HA 0.639 4.989 4.350 0.000 0.000 0.293 34 T C -0.292 174.344 174.700 -0.107 0.000 0.964 34 T CA -0.034 62.012 62.100 -0.090 0.000 1.085 34 T CB 0.496 69.320 68.868 -0.073 0.000 0.921 34 T HN 0.554 nan 8.240 nan 0.000 0.502 35 I N 5.114 125.609 120.570 -0.124 0.000 2.406 35 I HA 0.363 4.533 4.170 0.000 0.000 0.290 35 I C -2.465 173.565 176.117 -0.146 0.000 0.999 35 I CA -3.541 57.677 61.300 -0.138 0.000 1.124 35 I CB 1.198 39.122 38.000 -0.128 0.000 1.289 35 I HN 0.278 nan 8.210 nan 0.000 0.441 36 P HA 0.137 nan 4.420 nan 0.000 0.268 36 P C 0.745 177.938 177.300 -0.179 0.000 1.204 36 P CA -0.074 62.904 63.100 -0.203 0.000 0.768 36 P CB 0.748 32.198 31.700 -0.416 0.000 0.842 37 C N 1.378 120.646 119.300 -0.053 0.000 2.419 37 C HA -0.138 4.322 4.460 0.000 0.000 0.281 37 C C 2.175 177.157 174.990 -0.013 0.000 1.336 37 C CA 1.217 60.238 59.018 0.005 0.000 1.770 37 C CB -2.143 25.690 27.740 0.154 0.000 1.929 37 C HN 0.780 nan 8.230 nan 0.000 0.509 38 H N -2.489 116.607 119.070 0.044 0.000 2.556 38 H HA 0.030 4.586 4.556 0.000 0.000 0.268 38 H C 1.127 176.389 175.328 -0.111 0.000 0.996 38 H CA 1.072 57.106 56.048 -0.023 0.000 1.157 38 H CB -0.670 29.087 29.762 -0.008 0.000 1.355 38 H HN 0.582 nan 8.280 nan 0.000 0.597 39 H N -0.026 118.899 119.070 -0.241 0.000 2.486 39 H HA 0.390 4.946 4.556 0.000 0.000 0.284 39 H C -0.502 174.766 175.328 -0.100 0.000 1.103 39 H CA -0.298 55.657 56.048 -0.155 0.000 1.089 39 H CB 0.351 29.985 29.762 -0.213 0.000 1.603 39 H HN 0.311 nan 8.280 nan 0.000 0.557 40 I N 1.314 121.876 120.570 -0.012 0.000 2.362 40 I HA 0.400 4.570 4.170 0.000 0.000 0.289 40 I C -0.292 175.838 176.117 0.020 0.000 0.994 40 I CA -0.686 60.609 61.300 -0.008 0.000 1.158 40 I CB 1.374 39.350 38.000 -0.040 0.000 1.315 40 I HN 0.038 nan 8.210 nan 0.000 0.451 41 R N 4.497 125.012 120.500 0.025 0.000 2.912 41 R HA 0.631 4.971 4.340 0.000 0.000 0.262 41 R C -0.997 175.329 176.300 0.043 0.000 1.057 41 R CA -0.918 55.200 56.100 0.030 0.000 0.981 41 R CB 1.283 31.591 30.300 0.013 0.000 1.201 41 R HN 0.454 nan 8.270 nan 0.000 0.484 42 L N 1.372 122.620 121.223 0.041 0.000 2.559 42 L HA 0.088 4.428 4.340 0.000 0.000 0.282 42 L C 1.312 178.201 176.870 0.032 0.000 1.232 42 L CA 1.492 56.358 54.840 0.043 0.000 0.885 42 L CB 0.154 42.232 42.059 0.032 0.000 1.131 42 L HN 1.028 nan 8.230 nan 0.000 0.498 43 G N 1.388 110.210 108.800 0.036 0.000 2.258 43 G HA2 -0.227 3.733 3.960 0.000 0.000 0.233 43 G HA3 -0.227 3.733 3.960 0.000 0.000 0.233 43 G C 0.123 175.039 174.900 0.027 0.000 1.006 43 G CA -0.169 44.946 45.100 0.025 0.000 0.620 43 G HN 0.609 nan 8.290 nan 0.000 0.511 44 D N 0.618 121.037 120.400 0.031 0.000 2.382 44 D HA 0.458 5.098 4.640 0.000 0.000 0.240 44 D C 0.908 177.234 176.300 0.044 0.000 1.146 44 D CA 0.183 54.203 54.000 0.034 0.000 0.897 44 D CB 0.793 41.602 40.800 0.016 0.000 1.197 44 D HN 0.364 nan 8.370 nan 0.000 0.432 45 I N 2.204 122.823 120.570 0.081 0.000 2.315 45 I HA 0.252 4.422 4.170 0.000 0.000 0.291 45 I C -0.002 176.127 176.117 0.021 0.000 1.006 45 I CA -0.389 60.965 61.300 0.089 0.000 1.265 45 I CB 0.585 38.709 38.000 0.207 0.000 1.387 45 I HN 0.022 nan 8.210 nan 0.000 0.475 46 L N 5.967 127.177 121.223 -0.022 0.000 2.309 46 L HA 0.567 4.907 4.340 0.000 0.000 0.261 46 L C -0.678 176.158 176.870 -0.057 0.000 1.021 46 L CA -1.195 53.595 54.840 -0.084 0.000 0.823 46 L CB 2.352 44.308 42.059 -0.171 0.000 1.366 46 L HN 0.327 nan 8.230 nan 0.000 0.423 47 I N 3.193 123.718 120.570 -0.076 0.000 2.301 47 I HA 0.331 4.501 4.170 0.000 0.000 0.292 47 I C -0.275 175.821 176.117 -0.035 0.000 1.046 47 I CA -0.025 61.246 61.300 -0.048 0.000 1.282 47 I CB 0.612 38.580 38.000 -0.053 0.000 1.409 47 I HN 0.311 nan 8.210 nan 0.000 0.484 48 L N 6.519 127.732 121.223 -0.017 0.000 2.333 48 L HA 0.376 4.716 4.340 0.000 0.000 0.280 48 L C 0.492 177.346 176.870 -0.026 0.000 1.004 48 L CA -0.653 54.197 54.840 0.017 0.000 0.820 48 L CB 1.338 43.445 42.059 0.079 0.000 1.247 48 L HN 0.570 nan 8.230 nan 0.000 0.416 49 Q N 2.331 122.138 119.800 0.011 0.000 2.453 49 Q HA -0.267 4.074 4.340 0.000 0.000 0.294 49 Q C 1.059 177.019 176.000 -0.067 0.000 1.295 49 Q CA 0.746 56.543 55.803 -0.010 0.000 0.853 49 Q CB -1.235 27.512 28.738 0.014 0.000 1.193 49 Q HN 1.218 nan 8.270 nan 0.000 0.461 50 G N 0.153 108.934 108.800 -0.032 0.000 2.179 50 G HA2 -0.361 3.599 3.960 0.000 0.000 0.260 50 G HA3 -0.361 3.599 3.960 0.000 0.000 0.260 50 G C 0.029 174.920 174.900 -0.015 0.000 0.977 50 G CA 0.540 45.632 45.100 -0.012 0.000 0.641 50 G HN 0.575 nan 8.290 nan 0.000 0.533 51 R N -0.957 119.501 120.500 -0.070 0.000 2.725 51 R HA 0.633 4.973 4.340 0.000 0.000 0.277 51 R C -3.483 172.819 176.300 0.004 0.000 0.987 51 R CA -2.299 53.779 56.100 -0.036 0.000 0.901 51 R CB 1.648 31.882 30.300 -0.109 0.000 1.207 51 R HN 0.014 nan 8.270 nan 0.000 0.463 52 P HA 0.116 nan 4.420 nan 0.000 0.265 52 P C -0.782 176.577 177.300 0.098 0.000 1.222 52 P CA -0.144 63.008 63.100 0.087 0.000 0.767 52 P CB 0.446 32.240 31.700 0.157 0.000 0.801 53 C N 3.097 122.438 119.300 0.068 0.000 2.802 53 C HA 0.439 4.899 4.460 0.000 0.000 0.307 53 C C -0.036 174.996 174.990 0.069 0.000 1.222 53 C CA -0.535 58.533 59.018 0.084 0.000 1.580 53 C CB 1.818 29.620 27.740 0.105 0.000 2.119 53 C HN 0.479 nan 8.230 nan 0.000 0.479 54 Q N 1.415 121.255 119.800 0.068 0.000 2.296 54 Q HA 0.473 4.813 4.340 0.000 0.000 0.257 54 Q C -0.797 175.243 176.000 0.066 0.000 0.942 54 Q CA -0.165 55.672 55.803 0.057 0.000 0.939 54 Q CB 0.901 29.664 28.738 0.041 0.000 1.198 54 Q HN 0.669 nan 8.270 nan 0.000 0.429 55 V N 7.172 127.127 119.914 0.068 0.000 2.529 55 V HA -0.043 4.077 4.120 0.000 0.000 0.292 55 V C 1.101 177.243 176.094 0.080 0.000 1.028 55 V CA 0.678 63.035 62.300 0.095 0.000 1.074 55 V CB 0.267 32.160 31.823 0.117 0.000 0.958 55 V HN 0.841 nan 8.190 nan 0.000 0.481 56 I N 1.825 122.443 120.570 0.080 0.000 4.288 56 I HA 0.501 4.671 4.170 0.000 0.000 0.331 56 I C 0.733 176.880 176.117 0.050 0.000 1.322 56 I CA 0.103 61.436 61.300 0.055 0.000 1.149 56 I CB 0.305 38.331 38.000 0.044 0.000 1.112 56 I HN 0.526 nan 8.210 nan 0.000 0.403 57 R N 1.723 122.261 120.500 0.063 0.000 2.561 57 R HA 0.636 4.976 4.340 0.000 0.000 0.266 57 R C -2.077 174.238 176.300 0.024 0.000 1.091 57 R CA -0.582 55.540 56.100 0.037 0.000 0.927 57 R CB 2.382 32.695 30.300 0.022 0.000 1.240 57 R HN 0.203 nan 8.270 nan 0.000 0.449 58 I N 3.526 124.085 120.570 -0.020 0.000 2.418 58 I HA 0.357 4.527 4.170 0.000 0.000 0.287 58 I C -0.230 175.825 176.117 -0.104 0.000 1.008 58 I CA -0.515 60.708 61.300 -0.129 0.000 1.104 58 I CB 2.034 39.976 38.000 -0.097 0.000 1.264 58 I HN 0.748 nan 8.210 nan 0.000 0.438 59 S N 2.969 118.587 115.700 -0.137 0.000 2.732 59 S HA 0.658 5.128 4.470 0.000 0.000 0.293 59 S C -0.573 173.996 174.600 -0.052 0.000 1.159 59 S CA -0.722 57.440 58.200 -0.063 0.000 0.847 59 S CB 2.173 65.346 63.200 -0.046 0.000 1.169 59 S HN 0.421 nan 8.310 nan 0.000 0.501 60 T N 1.744 116.278 114.554 -0.032 0.000 2.797 60 T HA 0.573 4.924 4.350 0.000 0.000 0.279 60 T C -0.161 174.511 174.700 -0.046 0.000 0.991 60 T CA -0.427 61.643 62.100 -0.050 0.000 0.979 60 T CB 1.420 70.258 68.868 -0.050 0.000 0.943 60 T HN 0.731 nan 8.240 nan 0.000 0.444 61 S N 1.982 117.653 115.700 -0.049 0.000 2.510 61 S HA 0.350 4.820 4.470 0.000 0.000 0.279 61 S C 1.509 176.094 174.600 -0.026 0.000 1.284 61 S CA -0.332 57.851 58.200 -0.027 0.000 1.059 61 S CB 0.283 63.474 63.200 -0.015 0.000 0.901 61 S HN 0.806 nan 8.310 nan 0.000 0.491 62 A N 5.002 127.812 122.820 -0.016 0.000 1.969 62 A HA 0.196 4.516 4.320 0.000 0.000 0.218 62 A C 2.255 179.832 177.584 -0.011 0.000 1.169 62 A CA 1.471 53.500 52.037 -0.014 0.000 0.635 62 A CB -1.011 17.983 19.000 -0.009 0.000 0.810 62 A HN 1.150 nan 8.150 nan 0.000 0.445 63 A N -0.724 122.092 122.820 -0.006 0.000 1.930 63 A HA 0.050 4.370 4.320 0.000 0.000 0.215 63 A C 2.269 179.852 177.584 -0.002 0.000 1.176 63 A CA 2.173 54.209 52.037 -0.002 0.000 0.632 63 A CB -0.615 18.387 19.000 0.003 0.000 0.819 63 A HN 0.736 nan 8.150 nan 0.000 0.445 64 T N -6.221 108.331 114.554 -0.003 0.000 2.971 64 T HA 0.423 4.773 4.350 0.000 0.000 0.252 64 T C 1.424 176.114 174.700 -0.018 0.000 1.022 64 T CA 1.135 63.235 62.100 -0.001 0.000 0.980 64 T CB 0.372 69.250 68.868 0.016 0.000 1.044 64 T HN 1.679 nan 8.240 nan 0.000 0.501 65 G N 1.408 110.186 108.800 -0.037 0.000 2.179 65 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 65 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 65 G C -0.115 174.710 174.900 -0.125 0.000 0.977 65 G CA 0.310 45.369 45.100 -0.069 0.000 0.641 65 G HN 0.714 nan 8.290 nan 0.000 0.533 66 Q N 0.077 119.822 119.800 -0.093 0.000 2.256 66 Q HA 0.466 4.806 4.340 0.000 0.000 0.232 66 Q C 0.150 176.055 176.000 -0.158 0.000 0.965 66 Q CA -0.817 54.915 55.803 -0.119 0.000 0.908 66 Q CB 0.717 29.461 28.738 0.009 0.000 1.209 66 Q HN 0.498 nan 8.270 nan 0.000 0.489 67 H N 1.384 120.433 119.070 -0.035 0.000 2.764 67 H HA 0.166 4.722 4.556 0.000 0.000 0.341 67 H C -0.375 174.788 175.328 -0.274 0.000 1.072 67 H CA 0.379 56.311 56.048 -0.194 0.000 1.444 67 H CB 0.633 30.266 29.762 -0.216 0.000 1.458 67 H HN 0.379 nan 8.280 nan 0.000 0.572 68 R N 3.217 123.560 120.500 -0.261 0.000 2.494 68 R HA 0.270 4.610 4.340 0.000 0.000 0.305 68 R C -1.438 174.629 176.300 -0.388 0.000 0.959 68 R CA -0.683 55.303 56.100 -0.189 0.000 0.864 68 R CB 0.762 31.023 30.300 -0.064 0.000 1.159 68 R HN 0.455 nan 8.270 nan 0.000 0.446 69 Y N 3.962 124.302 120.300 0.068 0.000 2.352 69 Y HA 0.366 4.916 4.550 -0.000 0.000 0.339 69 Y C -0.386 175.548 175.900 0.056 0.000 0.992 69 Y CA -0.996 57.136 58.100 0.052 0.000 1.100 69 Y CB 1.786 40.270 38.460 0.041 0.000 1.192 69 Y HN 0.411 nan 8.280 nan 0.000 0.458 70 L N 3.333 124.654 121.223 0.162 0.000 2.296 70 L HA 0.931 5.271 4.340 0.000 0.000 0.286 70 L C -0.150 176.798 176.870 0.129 0.000 1.023 70 L CA -0.003 54.909 54.840 0.120 0.000 0.812 70 L CB 0.983 43.082 42.059 0.067 0.000 1.223 70 L HN 0.721 nan 8.230 nan 0.000 0.421 71 G N 3.508 112.387 108.800 0.132 0.000 2.694 71 G HA2 0.605 4.565 3.960 0.000 0.000 0.290 71 G HA3 0.605 4.565 3.960 0.000 0.000 0.290 71 G C -1.882 173.092 174.900 0.123 0.000 1.386 71 G CA -0.630 44.542 45.100 0.121 0.000 0.872 71 G HN 0.406 nan 8.290 nan 0.000 0.475 72 V N 1.582 121.559 119.914 0.104 0.000 2.347 72 V HA 0.239 4.359 4.120 0.000 0.000 0.280 72 V C -0.104 176.067 176.094 0.129 0.000 1.021 72 V CA -0.846 61.516 62.300 0.104 0.000 0.847 72 V CB 1.377 33.238 31.823 0.063 0.000 0.990 72 V HN 0.780 nan 8.190 nan 0.000 0.444 73 D N 4.043 124.561 120.400 0.196 0.000 2.472 73 D HA 0.003 4.643 4.640 0.000 0.000 0.248 73 D C 1.173 177.555 176.300 0.137 0.000 1.174 73 D CA 0.270 54.392 54.000 0.202 0.000 0.883 73 D CB 1.106 42.074 40.800 0.280 0.000 1.149 73 D HN 0.471 nan 8.370 nan 0.000 0.488 74 L N 3.634 124.915 121.223 0.097 0.000 2.127 74 L HA -0.209 4.131 4.340 0.000 0.000 0.211 74 L C 1.857 178.618 176.870 -0.182 0.000 1.089 74 L CA 0.947 55.742 54.840 -0.076 0.000 0.757 74 L CB -0.306 41.634 42.059 -0.199 0.000 0.899 74 L HN 0.438 nan 8.230 nan 0.000 0.434 75 F N -0.647 119.333 119.950 0.050 0.000 2.274 75 F HA -0.085 4.442 4.527 -0.000 0.000 0.288 75 F C 2.830 178.655 175.800 0.041 0.000 1.069 75 F CA 1.344 59.369 58.000 0.043 0.000 1.343 75 F CB -0.768 38.256 39.000 0.040 0.000 1.089 75 F HN 0.027 nan 8.300 nan 0.000 0.517 76 T N -3.635 111.071 114.554 0.254 0.000 3.057 76 T HA 0.076 4.426 4.350 0.000 0.000 0.254 76 T C 0.885 175.651 174.700 0.111 0.000 1.094 76 T CA 0.229 62.425 62.100 0.160 0.000 1.088 76 T CB 0.002 68.963 68.868 0.155 0.000 0.934 76 T HN 0.046 nan 8.240 nan 0.000 0.497 77 K N 0.001 120.466 120.400 0.109 0.000 3.446 77 K HA -0.116 4.204 4.320 0.000 0.000 0.312 77 K C -0.227 176.410 176.600 0.062 0.000 1.329 77 K CA 0.703 57.032 56.287 0.070 0.000 0.935 77 K CB -1.924 30.601 32.500 0.041 0.000 1.281 77 K HN 0.517 nan 8.250 nan 0.000 0.457 78 Q N 0.254 120.106 119.800 0.087 0.000 2.260 78 Q HA 0.422 4.762 4.340 0.000 0.000 0.238 78 Q C 0.722 176.701 176.000 -0.036 0.000 0.948 78 Q CA -0.433 55.375 55.803 0.008 0.000 0.895 78 Q CB 0.830 29.565 28.738 -0.005 0.000 1.218 78 Q HN 0.230 nan 8.270 nan 0.000 0.470 79 L N 2.031 123.160 121.223 -0.157 0.000 2.326 79 L HA 0.327 4.667 4.340 0.000 0.000 0.278 79 L C -0.274 176.372 176.870 -0.373 0.000 1.092 79 L CA -0.160 54.599 54.840 -0.135 0.000 0.810 79 L CB 0.465 42.478 42.059 -0.075 0.000 1.153 79 L HN 0.559 nan 8.230 nan 0.000 0.439 80 H N 0.673 119.774 119.070 0.051 0.000 2.895 80 H HA 0.522 5.078 4.556 0.000 0.000 0.373 80 H C -1.223 174.145 175.328 0.067 0.000 1.174 80 H CA -0.730 55.351 56.048 0.055 0.000 1.144 80 H CB 2.052 31.848 29.762 0.056 0.000 1.793 80 H HN 0.481 nan 8.280 nan 0.000 0.551 81 E N 0.962 121.278 120.200 0.194 0.000 2.293 81 E HA 0.418 4.768 4.350 0.000 0.000 0.270 81 E C -1.199 175.497 176.600 0.159 0.000 0.879 81 E CA -0.813 55.680 56.400 0.154 0.000 0.756 81 E CB 3.296 33.056 29.700 0.100 0.000 1.208 81 E HN 0.531 nan 8.360 nan 0.000 0.428 82 E N 1.044 121.353 120.200 0.181 0.000 2.363 82 E HA 0.351 4.701 4.350 0.000 0.000 0.281 82 E C -1.535 175.211 176.600 0.243 0.000 0.953 82 E CA -0.393 56.116 56.400 0.181 0.000 0.778 82 E CB 1.763 31.555 29.700 0.155 0.000 1.220 82 E HN 0.364 nan 8.360 nan 0.000 0.431 83 S N 1.031 116.856 115.700 0.208 0.000 2.690 83 S HA 0.510 4.980 4.470 0.000 0.000 0.291 83 S C -0.284 174.468 174.600 0.253 0.000 1.138 83 S CA -0.630 57.704 58.200 0.223 0.000 1.013 83 S CB 1.445 64.733 63.200 0.148 0.000 1.053 83 S HN 0.597 nan 8.310 nan 0.000 0.539 84 S N 0.789 116.648 115.700 0.264 0.000 2.681 84 S HA 0.805 5.275 4.470 0.000 0.000 0.270 84 S C -0.607 174.082 174.600 0.148 0.000 1.209 84 S CA -0.626 57.656 58.200 0.136 0.000 0.988 84 S CB 0.227 63.551 63.200 0.207 0.000 1.006 84 S HN 0.672 nan 8.310 nan 0.000 0.558 85 F N -2.348 117.663 119.950 0.101 0.000 2.645 85 F HA 0.765 5.292 4.527 0.000 0.000 0.310 85 F C -1.407 174.429 175.800 0.061 0.000 1.102 85 F CA -1.641 56.398 58.000 0.065 0.000 0.952 85 F CB 0.664 39.694 39.000 0.050 0.000 1.326 85 F HN 0.411 nan 8.300 nan 0.000 0.456 86 V N 2.512 122.649 119.914 0.370 0.000 2.509 86 V HA 0.661 4.781 4.120 0.000 0.000 0.284 86 V C -0.108 176.174 176.094 0.314 0.000 1.047 86 V CA -0.035 62.411 62.300 0.244 0.000 0.952 86 V CB 1.247 33.153 31.823 0.138 0.000 0.988 86 V HN 1.057 nan 8.190 nan 0.000 0.469 87 S N 3.300 119.140 115.700 0.233 0.000 2.599 87 S HA 0.648 5.118 4.470 0.000 0.000 0.294 87 S C -0.822 173.847 174.600 0.115 0.000 1.094 87 S CA -1.001 57.320 58.200 0.202 0.000 0.931 87 S CB 1.775 65.125 63.200 0.250 0.000 1.093 87 S HN 0.654 nan 8.310 nan 0.000 0.488 88 N N 1.940 120.692 118.700 0.086 0.000 2.746 88 N HA 0.398 5.138 4.740 0.000 0.000 0.250 88 N C -2.291 173.249 175.510 0.050 0.000 1.146 88 N CA -1.318 51.769 53.050 0.060 0.000 0.828 88 N CB 1.323 39.839 38.487 0.048 0.000 1.158 88 N HN 0.410 nan 8.380 nan 0.000 0.519 89 P HA -0.067 nan 4.420 nan 0.000 0.213 89 P C -0.262 177.056 177.300 0.030 0.000 1.170 89 P CA 1.035 64.159 63.100 0.039 0.000 0.898 89 P CB 0.373 32.096 31.700 0.038 0.000 0.787 90 A N -1.881 120.956 122.820 0.029 0.000 2.435 90 A HA 0.634 4.954 4.320 0.000 0.000 0.296 90 A C -2.732 174.866 177.584 0.022 0.000 1.147 90 A CA -1.872 50.179 52.037 0.023 0.000 0.775 90 A CB 0.078 19.090 19.000 0.020 0.000 1.340 90 A HN -0.133 nan 8.150 nan 0.000 0.427 91 P HA 0.195 nan 4.420 nan 0.000 0.262 91 P C 0.261 177.571 177.300 0.017 0.000 1.182 91 P CA 1.267 64.377 63.100 0.016 0.000 0.761 91 P CB 0.741 32.449 31.700 0.013 0.000 0.795 92 S N -0.451 115.259 115.700 0.017 0.000 3.127 92 S HA -0.121 4.349 4.470 0.000 0.000 0.281 92 S C 0.295 174.907 174.600 0.020 0.000 1.293 92 S CA 0.952 59.162 58.200 0.017 0.000 1.156 92 S CB -1.674 61.533 63.200 0.013 0.000 1.389 92 S HN 0.369 nan 8.310 nan 0.000 0.672 93 V N 2.261 122.190 119.914 0.025 0.000 2.311 93 V HA 0.456 4.576 4.120 0.000 0.000 0.275 93 V C 0.134 176.251 176.094 0.039 0.000 1.022 93 V CA -0.474 61.844 62.300 0.031 0.000 0.830 93 V CB 1.561 33.403 31.823 0.031 0.000 1.012 93 V HN 0.199 nan 8.190 nan 0.000 0.452 94 V N 6.395 126.334 119.914 0.042 0.000 2.370 94 V HA 0.504 4.624 4.120 0.000 0.000 0.283 94 V C -0.022 176.110 176.094 0.063 0.000 1.023 94 V CA -0.564 61.767 62.300 0.052 0.000 0.857 94 V CB 1.828 33.678 31.823 0.046 0.000 0.985 94 V HN 0.707 nan 8.190 nan 0.000 0.443 95 V N 3.060 123.015 119.914 0.068 0.000 2.513 95 V HA 0.740 4.860 4.120 0.000 0.000 0.299 95 V C -0.680 175.443 176.094 0.048 0.000 1.035 95 V CA -0.499 61.840 62.300 0.066 0.000 0.889 95 V CB 1.687 33.540 31.823 0.050 0.000 0.988 95 V HN 0.905 nan 8.190 nan 0.000 0.440 96 Q N 2.891 122.725 119.800 0.056 0.000 2.290 96 Q HA 0.713 5.053 4.340 0.000 0.000 0.269 96 Q C -0.616 175.381 176.000 -0.005 0.000 1.016 96 Q CA -0.303 55.515 55.803 0.026 0.000 0.754 96 Q CB 2.119 30.936 28.738 0.131 0.000 1.247 96 Q HN 1.178 nan 8.270 nan 0.000 0.451 97 T N 0.165 114.640 114.554 -0.132 0.000 2.865 97 T HA 0.770 5.120 4.350 0.000 0.000 0.294 97 T C -0.604 173.971 174.700 -0.209 0.000 1.119 97 T CA -0.889 61.124 62.100 -0.145 0.000 1.007 97 T CB 1.572 70.353 68.868 -0.145 0.000 1.225 97 T HN 0.388 nan 8.240 nan 0.000 0.515 98 M N 0.936 120.416 119.600 -0.201 0.000 2.631 98 M HA 0.552 5.032 4.480 0.000 0.000 0.288 98 M C -1.210 174.982 176.300 -0.180 0.000 1.260 98 M CA -0.983 54.181 55.300 -0.227 0.000 0.842 98 M CB 2.030 34.413 32.600 -0.362 0.000 1.743 98 M HN 0.669 nan 8.290 nan 0.000 0.461 99 L N 0.494 121.626 121.223 -0.151 0.000 2.325 99 L HA 0.821 5.161 4.340 0.000 0.000 0.279 99 L C 0.593 177.383 176.870 -0.133 0.000 1.054 99 L CA -0.638 54.128 54.840 -0.123 0.000 0.804 99 L CB 1.669 43.674 42.059 -0.090 0.000 1.200 99 L HN 0.819 nan 8.230 nan 0.000 0.436 100 G N 1.867 110.587 108.800 -0.135 0.000 2.481 100 G HA2 0.697 4.657 3.960 0.000 0.000 0.315 100 G HA3 0.697 4.657 3.960 0.000 0.000 0.315 100 G C -2.910 171.857 174.900 -0.221 0.000 1.231 100 G CA -1.235 43.775 45.100 -0.150 0.000 0.968 100 G HN 0.286 nan 8.290 nan 0.000 0.482 101 P HA 0.271 nan 4.420 nan 0.000 0.277 101 P C -0.337 176.562 177.300 -0.669 0.000 1.240 101 P CA -0.349 62.468 63.100 -0.473 0.000 0.798 101 P CB 1.905 33.293 31.700 -0.520 0.000 0.979 102 V N 3.603 123.249 119.914 -0.447 0.000 2.432 102 V HA 0.174 4.294 4.120 0.000 0.000 0.271 102 V C 0.280 176.156 176.094 -0.362 0.000 1.046 102 V CA -0.053 62.052 62.300 -0.326 0.000 0.945 102 V CB -0.749 30.982 31.823 -0.154 0.000 0.992 102 V HN 0.339 nan 8.190 nan 0.000 0.471 103 F N 4.229 124.147 119.950 -0.054 0.000 2.385 103 F HA 0.495 5.022 4.527 -0.000 0.000 0.336 103 F C 0.712 176.450 175.800 -0.103 0.000 1.100 103 F CA -0.462 57.490 58.000 -0.081 0.000 1.116 103 F CB 0.931 39.885 39.000 -0.077 0.000 1.166 103 F HN 0.310 nan 8.300 nan 0.000 0.511 104 K N 1.663 122.064 120.400 0.002 0.000 2.123 104 K HA 0.429 4.749 4.320 0.000 0.000 0.248 104 K C -0.879 175.593 176.600 -0.214 0.000 0.969 104 K CA -0.967 55.246 56.287 -0.122 0.000 0.882 104 K CB 1.389 33.742 32.500 -0.244 0.000 1.080 104 K HN 0.601 nan 8.250 nan 0.000 0.441 105 Q N 1.852 121.580 119.800 -0.120 0.000 2.341 105 Q HA 0.296 4.636 4.340 0.000 0.000 0.268 105 Q C -1.393 174.674 176.000 0.113 0.000 1.013 105 Q CA -0.654 55.114 55.803 -0.058 0.000 0.798 105 Q CB 1.072 29.822 28.738 0.019 0.000 1.253 105 Q HN 0.380 nan 8.270 nan 0.000 0.457 106 Y N 0.595 120.908 120.300 0.022 0.000 2.528 106 Y HA 0.480 5.030 4.550 -0.000 0.000 0.335 106 Y C 0.443 176.346 175.900 0.005 0.000 1.093 106 Y CA -1.278 56.831 58.100 0.016 0.000 1.134 106 Y CB 1.112 39.582 38.460 0.017 0.000 1.253 106 Y HN 0.377 nan 8.280 nan 0.000 0.478 107 R N 0.407 121.012 120.500 0.175 0.000 2.500 107 R HA 0.615 4.955 4.340 0.000 0.000 0.277 107 R C -1.237 175.107 176.300 0.074 0.000 1.026 107 R CA -0.996 55.162 56.100 0.096 0.000 1.058 107 R CB 1.239 31.580 30.300 0.069 0.000 1.078 107 R HN 0.314 nan 8.270 nan 0.000 0.509 108 V N 4.312 124.263 119.914 0.061 0.000 2.350 108 V HA 0.135 4.256 4.120 0.000 0.000 0.276 108 V C 1.058 177.204 176.094 0.086 0.000 1.028 108 V CA -0.182 62.117 62.300 -0.002 0.000 0.860 108 V CB 1.251 33.015 31.823 -0.098 0.000 0.990 108 V HN 0.704 nan 8.190 nan 0.000 0.453 109 L N 2.361 123.604 121.223 0.034 0.000 2.357 109 L HA 0.420 4.761 4.340 0.000 0.000 0.211 109 L C 0.447 177.413 176.870 0.160 0.000 1.075 109 L CA 0.635 55.545 54.840 0.117 0.000 0.830 109 L CB 0.279 42.371 42.059 0.056 0.000 0.996 109 L HN 0.663 nan 8.230 nan 0.000 0.467 110 D N -1.145 119.207 120.400 -0.081 0.000 2.648 110 D HA 0.441 5.082 4.640 0.000 0.000 0.244 110 D C -1.303 174.777 176.300 -0.366 0.000 1.244 110 D CA -0.383 53.540 54.000 -0.128 0.000 0.772 110 D CB 1.510 42.334 40.800 0.041 0.000 1.379 110 D HN -0.182 nan 8.370 nan 0.000 0.428 111 M N 1.782 121.182 119.600 -0.334 0.000 2.326 111 M HA 0.463 4.943 4.480 0.000 0.000 0.306 111 M C -1.369 174.967 176.300 0.061 0.000 1.054 111 M CA -0.783 54.386 55.300 -0.219 0.000 0.922 111 M CB 2.211 34.520 32.600 -0.485 0.000 1.632 111 M HN 0.248 nan 8.290 nan 0.000 0.436 112 Q N 2.635 122.550 119.800 0.192 0.000 2.309 112 Q HA 0.221 4.561 4.340 0.000 0.000 0.254 112 Q C -1.541 174.556 176.000 0.161 0.000 0.938 112 Q CA -0.018 55.889 55.803 0.173 0.000 0.789 112 Q CB 1.129 29.921 28.738 0.090 0.000 1.313 112 Q HN 0.658 nan 8.270 nan 0.000 0.438 113 D N 4.145 124.620 120.400 0.125 0.000 3.218 113 D HA -0.219 4.421 4.640 0.000 0.000 0.213 113 D C 0.851 177.004 176.300 -0.245 0.000 1.192 113 D CA 2.163 56.127 54.000 -0.061 0.000 0.940 113 D CB -0.641 40.134 40.800 -0.042 0.000 0.841 113 D HN 1.097 nan 8.370 nan 0.000 0.391 114 G N 0.484 108.838 108.800 -0.742 0.000 2.377 114 G HA2 -0.350 3.610 3.960 0.000 0.000 0.250 114 G HA3 -0.350 3.610 3.960 0.000 0.000 0.250 114 G C 0.461 175.160 174.900 -0.336 0.000 1.039 114 G CA 1.270 45.854 45.100 -0.860 0.000 0.625 114 G HN 1.334 nan 8.290 nan 0.000 0.526 115 S N -0.030 115.679 115.700 0.014 0.000 2.715 115 S HA 0.868 5.338 4.470 0.000 0.000 0.307 115 S C -0.218 174.543 174.600 0.269 0.000 1.119 115 S CA -0.236 58.068 58.200 0.173 0.000 0.937 115 S CB 2.591 65.835 63.200 0.074 0.000 1.150 115 S HN 1.652 nan 8.310 nan 0.000 0.521 116 I N -2.014 118.645 120.570 0.149 0.000 2.934 116 I HA 0.780 4.950 4.170 0.000 0.000 0.306 116 I C -1.440 174.682 176.117 0.007 0.000 1.110 116 I CA -1.538 59.782 61.300 0.034 0.000 1.019 116 I CB 2.033 39.997 38.000 -0.061 0.000 1.227 116 I HN 0.419 nan 8.210 nan 0.000 0.434 117 V N 3.597 123.488 119.914 -0.039 0.000 2.364 117 V HA 0.720 4.840 4.120 0.000 0.000 0.272 117 V C 0.615 176.692 176.094 -0.030 0.000 1.036 117 V CA -0.053 62.234 62.300 -0.021 0.000 0.880 117 V CB 0.538 32.352 31.823 -0.015 0.000 0.991 117 V HN 0.908 nan 8.190 nan 0.000 0.460 118 A N 5.925 128.736 122.820 -0.015 0.000 2.322 118 A HA 0.996 5.316 4.320 0.000 0.000 0.327 118 A C -0.615 176.915 177.584 -0.090 0.000 1.134 118 A CA -0.795 51.236 52.037 -0.011 0.000 0.831 118 A CB 1.860 20.911 19.000 0.084 0.000 1.288 118 A HN 0.815 nan 8.150 nan 0.000 0.472 119 M N 1.563 121.099 119.600 -0.106 0.000 2.324 119 M HA 0.396 4.876 4.480 0.000 0.000 0.288 119 M C 0.138 176.306 176.300 -0.221 0.000 1.097 119 M CA -0.349 54.853 55.300 -0.163 0.000 0.928 119 M CB 2.030 34.592 32.600 -0.063 0.000 1.648 119 M HN 1.005 nan 8.290 nan 0.000 0.460 120 T N -0.481 113.854 114.554 -0.366 0.000 2.726 120 T HA 0.146 4.496 4.350 0.000 0.000 0.294 120 T C 0.842 175.529 174.700 -0.021 0.000 1.013 120 T CA 0.010 61.959 62.100 -0.251 0.000 0.996 120 T CB 0.791 69.509 68.868 -0.250 0.000 1.016 120 T HN 0.892 nan 8.240 nan 0.000 0.529 121 E N -0.009 120.233 120.200 0.071 0.000 2.209 121 E HA -0.180 4.170 4.350 0.000 0.000 0.196 121 E C 1.746 178.362 176.600 0.027 0.000 0.993 121 E CA 1.611 58.048 56.400 0.062 0.000 0.819 121 E CB -0.400 29.348 29.700 0.081 0.000 0.745 121 E HN 0.888 nan 8.360 nan 0.000 0.477 122 T N -3.872 110.688 114.554 0.010 0.000 3.107 122 T HA 0.323 4.673 4.350 0.000 0.000 0.249 122 T C 1.294 175.984 174.700 -0.016 0.000 1.096 122 T CA 0.443 62.543 62.100 -0.000 0.000 1.012 122 T CB 0.727 69.595 68.868 0.001 0.000 0.977 122 T HN 0.305 nan 8.240 nan 0.000 0.527 123 G N 1.257 110.038 108.800 -0.031 0.000 2.176 123 G HA2 -0.210 3.750 3.960 0.000 0.000 0.232 123 G HA3 -0.210 3.750 3.960 0.000 0.000 0.232 123 G C -0.232 174.633 174.900 -0.058 0.000 0.986 123 G CA -0.129 44.949 45.100 -0.037 0.000 0.643 123 G HN 0.707 nan 8.290 nan 0.000 0.522 124 D N 1.142 121.492 120.400 -0.083 0.000 2.401 124 D HA 0.388 5.028 4.640 0.000 0.000 0.254 124 D C 0.647 176.864 176.300 -0.138 0.000 1.192 124 D CA 0.067 54.008 54.000 -0.099 0.000 0.885 124 D CB 1.067 41.803 40.800 -0.107 0.000 1.147 124 D HN 0.200 nan 8.370 nan 0.000 0.478 125 V N 5.889 125.747 119.914 -0.094 0.000 2.406 125 V HA 0.206 4.326 4.120 0.000 0.000 0.272 125 V C 0.402 176.447 176.094 -0.082 0.000 1.043 125 V CA -0.520 61.727 62.300 -0.088 0.000 0.915 125 V CB 1.183 32.978 31.823 -0.047 0.000 0.988 125 V HN 0.392 nan 8.190 nan 0.000 0.466 126 K N 4.562 124.904 120.400 -0.095 0.000 2.347 126 K HA 0.281 4.601 4.320 0.000 0.000 0.262 126 K C 0.555 177.145 176.600 -0.017 0.000 1.052 126 K CA -0.523 55.733 56.287 -0.052 0.000 0.946 126 K CB 1.827 34.296 32.500 -0.052 0.000 1.220 126 K HN 0.581 nan 8.250 nan 0.000 0.450 127 Q N 1.942 121.739 119.800 -0.004 0.000 2.224 127 Q HA -0.054 4.286 4.340 0.000 0.000 0.203 127 Q C -0.086 175.926 176.000 0.020 0.000 0.970 127 Q CA 1.624 57.431 55.803 0.006 0.000 0.865 127 Q CB 0.327 29.069 28.738 0.007 0.000 0.922 127 Q HN 0.417 nan 8.270 nan 0.000 0.445 128 N N 0.295 119.014 118.700 0.031 0.000 2.642 128 N HA 0.118 4.858 4.740 0.000 0.000 0.308 128 N C -1.408 174.139 175.510 0.063 0.000 1.914 128 N CA -0.280 52.796 53.050 0.043 0.000 0.893 128 N CB 0.694 39.202 38.487 0.035 0.000 1.322 128 N HN 0.139 nan 8.380 nan 0.000 0.490 129 L N 3.236 124.505 121.223 0.075 0.000 2.500 129 L HA 0.255 4.596 4.340 0.000 0.000 0.272 129 L C -2.049 174.885 176.870 0.107 0.000 1.149 129 L CA -0.937 53.966 54.840 0.106 0.000 0.897 129 L CB 0.226 42.364 42.059 0.132 0.000 1.178 129 L HN 0.131 nan 8.230 nan 0.000 0.473 130 P HA 0.123 nan 4.420 nan 0.000 0.274 130 P C -1.256 176.096 177.300 0.087 0.000 1.237 130 P CA -0.282 62.868 63.100 0.084 0.000 0.793 130 P CB 1.301 33.044 31.700 0.071 0.000 0.977 131 V N 3.981 123.954 119.914 0.097 0.000 2.487 131 V HA 0.267 4.387 4.120 0.000 0.000 0.298 131 V C 0.837 176.962 176.094 0.052 0.000 1.028 131 V CA -0.958 61.412 62.300 0.115 0.000 0.860 131 V CB 1.601 33.598 31.823 0.291 0.000 0.991 131 V HN 0.538 nan 8.190 nan 0.000 0.427 132 I N 3.003 123.572 120.570 -0.002 0.000 2.752 132 I HA 0.057 4.227 4.170 0.000 0.000 0.287 132 I C 0.312 176.429 176.117 -0.000 0.000 1.188 132 I CA 0.325 61.601 61.300 -0.040 0.000 1.427 132 I CB 0.751 38.700 38.000 -0.086 0.000 1.365 132 I HN 0.741 nan 8.210 nan 0.000 0.585 133 D N 6.356 126.746 120.400 -0.016 0.000 2.494 133 D HA 0.223 4.863 4.640 0.000 0.000 0.217 133 D C -0.848 175.450 176.300 -0.003 0.000 1.153 133 D CA -0.045 53.954 54.000 -0.001 0.000 0.954 133 D CB 0.238 41.024 40.800 -0.023 0.000 1.034 133 D HN 0.404 nan 8.370 nan 0.000 0.518 134 Q N 1.198 121.001 119.800 0.006 0.000 2.284 134 Q HA 0.382 4.722 4.340 0.000 0.000 0.269 134 Q C -0.423 175.580 176.000 0.005 0.000 1.026 134 Q CA -0.579 55.224 55.803 -0.001 0.000 0.831 134 Q CB 1.271 29.999 28.738 -0.016 0.000 1.322 134 Q HN 0.153 nan 8.270 nan 0.000 0.419 135 S N 2.302 118.005 115.700 0.005 0.000 3.614 135 S HA -0.208 4.262 4.470 0.000 0.000 0.360 135 S C -0.051 174.559 174.600 0.016 0.000 1.023 135 S CA 1.101 59.304 58.200 0.005 0.000 1.114 135 S CB -1.945 61.251 63.200 -0.006 0.000 0.907 135 S HN 1.111 nan 8.310 nan 0.000 0.470 136 S N -1.606 114.114 115.700 0.033 0.000 3.581 136 S HA -0.257 4.213 4.470 0.000 0.000 0.354 136 S C 1.106 175.745 174.600 0.064 0.000 1.059 136 S CA 0.819 59.053 58.200 0.057 0.000 1.060 136 S CB -1.321 61.905 63.200 0.043 0.000 0.908 136 S HN 0.758 nan 8.310 nan 0.000 0.475 137 L N 1.355 122.616 121.223 0.062 0.000 2.042 137 L HA -0.037 4.303 4.340 0.000 0.000 0.210 137 L C 1.981 178.894 176.870 0.072 0.000 1.076 137 L CA 2.366 57.233 54.840 0.044 0.000 0.749 137 L CB -0.673 41.406 42.059 0.033 0.000 0.893 137 L HN 0.754 nan 8.230 nan 0.000 0.432 138 W N 0.517 121.798 121.300 -0.031 0.000 2.355 138 W HA -0.247 4.413 4.660 0.001 0.000 0.309 138 W C 2.160 178.669 176.519 -0.016 0.000 1.206 138 W CA 1.809 59.137 57.345 -0.028 0.000 1.284 138 W CB -0.359 29.085 29.460 -0.027 0.000 1.145 138 W HN 0.347 nan 8.180 nan 0.000 0.502 139 N N 0.532 119.316 118.700 0.140 0.000 2.142 139 N HA -0.156 4.584 4.740 0.000 0.000 0.186 139 N C 1.830 177.307 175.510 -0.055 0.000 1.023 139 N CA 1.580 54.657 53.050 0.046 0.000 0.852 139 N CB -0.682 37.866 38.487 0.102 0.000 0.998 139 N HN 0.295 nan 8.380 nan 0.000 0.424 140 R N 0.375 120.852 120.500 -0.040 0.000 2.092 140 R HA -0.046 4.294 4.340 0.000 0.000 0.231 140 R C 2.122 178.364 176.300 -0.097 0.000 1.119 140 R CA 0.628 56.696 56.100 -0.053 0.000 0.970 140 R CB -0.405 29.874 30.300 -0.036 0.000 0.864 140 R HN 0.112 nan 8.270 nan 0.000 0.440 141 L N 1.319 122.448 121.223 -0.156 0.000 2.017 141 L HA -0.199 4.141 4.340 0.000 0.000 0.208 141 L C 2.417 179.144 176.870 -0.238 0.000 1.073 141 L CA 1.823 56.537 54.840 -0.209 0.000 0.745 141 L CB -0.567 41.315 42.059 -0.295 0.000 0.894 141 L HN 0.129 nan 8.230 nan 0.000 0.432 142 Q N -0.578 118.992 119.800 -0.385 0.000 2.124 142 Q HA -0.278 4.062 4.340 0.000 0.000 0.202 142 Q C 2.334 178.293 176.000 -0.069 0.000 0.977 142 Q CA 2.025 57.654 55.803 -0.290 0.000 0.850 142 Q CB -0.162 28.331 28.738 -0.409 0.000 0.901 142 Q HN 0.539 nan 8.270 nan 0.000 0.429 143 K N -0.452 119.904 120.400 -0.074 0.000 2.026 143 K HA -0.150 4.170 4.320 0.000 0.000 0.208 143 K C 1.897 178.483 176.600 -0.023 0.000 1.048 143 K CA 1.269 57.536 56.287 -0.034 0.000 0.929 143 K CB -0.240 32.240 32.500 -0.033 0.000 0.713 143 K HN 0.265 nan 8.250 nan 0.000 0.439 144 A N 0.504 123.311 122.820 -0.022 0.000 1.930 144 A HA -0.118 4.202 4.320 0.000 0.000 0.217 144 A C 1.945 179.543 177.584 0.023 0.000 1.175 144 A CA 1.015 53.045 52.037 -0.012 0.000 0.627 144 A CB -0.709 18.279 19.000 -0.020 0.000 0.815 144 A HN 0.507 nan 8.150 nan 0.000 0.443 145 F N 1.314 121.192 119.950 -0.120 0.000 2.134 145 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 145 F C 1.878 177.628 175.800 -0.083 0.000 1.097 145 F CA 1.959 59.893 58.000 -0.110 0.000 1.264 145 F CB -0.319 38.591 39.000 -0.150 0.000 1.001 145 F HN 0.355 nan 8.300 nan 0.000 0.479 146 E N -0.668 119.467 120.200 -0.107 0.000 2.516 146 E HA -0.061 4.289 4.350 0.000 0.000 0.199 146 E C 0.957 177.460 176.600 -0.161 0.000 1.069 146 E CA 0.756 57.048 56.400 -0.180 0.000 0.876 146 E CB -0.320 29.346 29.700 -0.057 0.000 0.843 146 E HN 0.407 nan 8.360 nan 0.000 0.530 147 S N -1.524 114.089 115.700 -0.145 0.000 3.082 147 S HA 0.386 4.856 4.470 0.000 0.000 0.253 147 S C 0.614 175.150 174.600 -0.107 0.000 0.961 147 S CA -0.169 57.966 58.200 -0.108 0.000 1.129 147 S CB 1.085 64.245 63.200 -0.067 0.000 1.083 147 S HN 0.147 nan 8.310 nan 0.000 0.605 148 G N 1.660 110.372 108.800 -0.147 0.000 3.715 148 G HA2 0.076 4.036 3.960 0.000 0.000 0.228 148 G HA3 0.076 4.036 3.960 0.000 0.000 0.228 148 G C 0.534 175.367 174.900 -0.112 0.000 1.825 148 G CA -0.339 44.694 45.100 -0.112 0.000 1.134 148 G HN 0.218 nan 8.290 nan 0.000 0.556 149 R N 0.136 120.495 120.500 -0.235 0.000 2.189 149 R HA -0.237 4.103 4.340 0.000 0.000 0.252 149 R C 2.647 178.961 176.300 0.024 0.000 1.134 149 R CA 2.161 58.141 56.100 -0.200 0.000 0.954 149 R CB -0.444 29.548 30.300 -0.513 0.000 0.890 149 R HN 0.477 nan 8.270 nan 0.000 0.443 150 G N 0.376 109.164 108.800 -0.021 0.000 2.470 150 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 150 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 150 G C 1.391 176.297 174.900 0.010 0.000 1.121 150 G CA 0.888 45.994 45.100 0.011 0.000 0.766 150 G HN 0.495 nan 8.290 nan 0.000 0.553 151 S N -0.586 115.109 115.700 -0.009 0.000 2.548 151 S HA 0.291 4.761 4.470 0.000 0.000 0.215 151 S C 0.568 175.154 174.600 -0.024 0.000 0.976 151 S CA -0.343 57.843 58.200 -0.023 0.000 0.908 151 S CB 0.355 63.532 63.200 -0.038 0.000 0.781 151 S HN -0.019 nan 8.310 nan 0.000 0.519 152 V N 3.389 123.312 119.914 0.016 0.000 2.498 152 V HA 0.496 4.616 4.120 0.000 0.000 0.279 152 V C 0.161 176.265 176.094 0.017 0.000 1.048 152 V CA -0.417 61.896 62.300 0.022 0.000 0.967 152 V CB 0.660 32.538 31.823 0.092 0.000 0.988 152 V HN 0.364 nan 8.190 nan 0.000 0.473 153 R N 2.797 123.286 120.500 -0.017 0.000 2.795 153 R HA 0.736 5.076 4.340 0.000 0.000 0.275 153 R C -1.158 175.123 176.300 -0.030 0.000 0.981 153 R CA -0.669 55.426 56.100 -0.009 0.000 0.917 153 R CB 2.301 32.587 30.300 -0.024 0.000 1.202 153 R HN 0.595 nan 8.270 nan 0.000 0.469 154 V N -0.454 119.450 119.914 -0.017 0.000 2.555 154 V HA 0.575 4.696 4.120 0.000 0.000 0.302 154 V C 0.065 176.105 176.094 -0.090 0.000 1.038 154 V CA -1.092 61.178 62.300 -0.049 0.000 0.887 154 V CB 1.887 33.698 31.823 -0.020 0.000 0.991 154 V HN 0.519 nan 8.190 nan 0.000 0.434 155 L N 4.391 125.540 121.223 -0.123 0.000 2.290 155 L HA 0.597 4.937 4.340 0.000 0.000 0.284 155 L C -0.492 176.313 176.870 -0.107 0.000 1.078 155 L CA -0.421 54.330 54.840 -0.149 0.000 0.815 155 L CB 1.608 43.498 42.059 -0.283 0.000 1.162 155 L HN 0.562 nan 8.230 nan 0.000 0.435 156 V N 4.419 124.270 119.914 -0.104 0.000 2.540 156 V HA 0.384 4.504 4.120 0.000 0.000 0.302 156 V C -0.003 176.136 176.094 0.075 0.000 1.035 156 V CA -0.714 61.537 62.300 -0.081 0.000 0.873 156 V CB 2.308 33.909 31.823 -0.371 0.000 0.992 156 V HN 0.373 nan 8.190 nan 0.000 0.428 157 V N 3.438 123.438 119.914 0.143 0.000 2.439 157 V HA 0.474 4.594 4.120 0.000 0.000 0.282 157 V C 0.202 176.402 176.094 0.177 0.000 1.039 157 V CA -0.062 62.329 62.300 0.153 0.000 0.913 157 V CB 1.845 33.785 31.823 0.196 0.000 0.983 157 V HN 0.937 nan 8.190 nan 0.000 0.460 158 S N 3.625 119.383 115.700 0.097 0.000 2.498 158 S HA 0.575 5.045 4.470 0.000 0.000 0.317 158 S C -0.893 173.722 174.600 0.025 0.000 1.090 158 S CA -0.600 57.654 58.200 0.090 0.000 1.089 158 S CB 1.249 64.478 63.200 0.050 0.000 0.997 158 S HN 0.902 nan 8.310 nan 0.000 0.470 159 D N 0.463 120.858 120.400 -0.009 0.000 2.890 159 D HA 0.384 5.024 4.640 0.000 0.000 0.233 159 D C -0.964 175.263 176.300 -0.121 0.000 1.306 159 D CA -0.330 53.608 54.000 -0.104 0.000 0.929 159 D CB 0.406 41.179 40.800 -0.045 0.000 1.512 159 D HN 0.669 nan 8.370 nan 0.000 0.568 160 H N 2.902 121.896 119.070 -0.128 0.000 2.604 160 H HA -0.146 4.410 4.556 0.000 0.000 0.321 160 H C 1.438 176.696 175.328 -0.117 0.000 1.132 160 H CA 1.578 57.554 56.048 -0.121 0.000 1.129 160 H CB -1.018 28.657 29.762 -0.145 0.000 1.526 160 H HN 0.869 nan 8.280 nan 0.000 0.415 161 G N -0.863 107.925 108.800 -0.021 0.000 2.347 161 G HA2 -0.412 3.548 3.960 0.000 0.000 0.247 161 G HA3 -0.412 3.548 3.960 0.000 0.000 0.247 161 G C 0.585 175.481 174.900 -0.006 0.000 1.037 161 G CA 0.402 45.497 45.100 -0.008 0.000 0.622 161 G HN 0.648 nan 8.290 nan 0.000 0.521 162 R N 1.191 121.653 120.500 -0.064 0.000 2.490 162 R HA 0.718 5.058 4.340 0.000 0.000 0.278 162 R C 0.062 176.432 176.300 0.117 0.000 1.069 162 R CA 0.027 56.106 56.100 -0.035 0.000 1.080 162 R CB 0.897 31.006 30.300 -0.318 0.000 1.030 162 R HN 0.455 nan 8.270 nan 0.000 0.491 163 E N 1.490 121.844 120.200 0.257 0.000 2.340 163 E HA 0.468 4.818 4.350 0.000 0.000 0.273 163 E C -1.252 175.533 176.600 0.308 0.000 0.891 163 E CA -0.822 55.752 56.400 0.289 0.000 0.757 163 E CB 2.723 32.559 29.700 0.228 0.000 1.231 163 E HN 0.399 nan 8.360 nan 0.000 0.439 164 M N 1.526 121.255 119.600 0.215 0.000 2.373 164 M HA 0.469 4.949 4.480 0.000 0.000 0.290 164 M C -1.976 174.340 176.300 0.027 0.000 1.143 164 M CA -0.384 54.964 55.300 0.081 0.000 0.949 164 M CB 1.863 34.401 32.600 -0.103 0.000 1.756 164 M HN 0.647 nan 8.290 nan 0.000 0.494 165 A N 3.060 125.895 122.820 0.026 0.000 2.409 165 A HA 0.507 4.827 4.320 0.000 0.000 0.267 165 A C 0.577 178.141 177.584 -0.033 0.000 1.127 165 A CA -0.046 51.990 52.037 -0.002 0.000 0.795 165 A CB -0.057 18.954 19.000 0.018 0.000 1.061 165 A HN 1.261 nan 8.150 nan 0.000 0.502 166 V N -0.994 118.885 119.914 -0.057 0.000 3.605 166 V HA 0.349 4.469 4.120 0.000 0.000 0.284 166 V C 0.155 176.181 176.094 -0.115 0.000 1.386 166 V CA 0.683 62.935 62.300 -0.079 0.000 1.053 166 V CB -0.151 31.642 31.823 -0.050 0.000 0.857 166 V HN 0.733 nan 8.190 nan 0.000 0.436 167 D N -0.065 120.253 120.400 -0.137 0.000 2.713 167 D HA 0.546 5.186 4.640 0.000 0.000 0.306 167 D C -1.044 175.182 176.300 -0.124 0.000 1.299 167 D CA -0.291 53.620 54.000 -0.149 0.000 0.823 167 D CB 2.212 42.871 40.800 -0.235 0.000 1.353 167 D HN 0.346 nan 8.370 nan 0.000 0.447 168 M N -0.509 119.024 119.600 -0.113 0.000 2.719 168 M HA 0.682 5.162 4.480 0.000 0.000 0.291 168 M C -1.500 174.742 176.300 -0.096 0.000 1.264 168 M CA -0.712 54.531 55.300 -0.095 0.000 0.811 168 M CB 3.256 35.807 32.600 -0.081 0.000 1.756 168 M HN 0.162 nan 8.290 nan 0.000 0.464 169 K N 1.621 121.968 120.400 -0.088 0.000 2.592 169 K HA 0.389 4.709 4.320 0.000 0.000 0.265 169 K C -1.850 174.683 176.600 -0.113 0.000 1.006 169 K CA -0.676 55.552 56.287 -0.099 0.000 0.907 169 K CB 1.839 34.276 32.500 -0.104 0.000 1.309 169 K HN 0.860 nan 8.250 nan 0.000 0.452 170 V N 1.485 121.331 119.914 -0.114 0.000 2.488 170 V HA 0.332 4.452 4.120 0.000 0.000 0.277 170 V C 0.476 176.443 176.094 -0.211 0.000 1.046 170 V CA -0.765 61.465 62.300 -0.117 0.000 0.986 170 V CB 1.153 32.929 31.823 -0.079 0.000 0.989 170 V HN 0.411 nan 8.190 nan 0.000 0.475 171 V N 6.854 126.627 119.914 -0.236 0.000 2.486 171 V HA 0.010 4.130 4.120 0.000 0.000 0.290 171 V C 0.963 176.858 176.094 -0.331 0.000 0.991 171 V CA 0.099 62.150 62.300 -0.415 0.000 1.142 171 V CB -1.812 29.897 31.823 -0.191 0.000 0.926 171 V HN 1.197 nan 8.190 nan 0.000 0.472 172 H N 2.528 121.594 119.070 -0.006 0.000 3.123 172 H HA 0.230 4.786 4.556 0.000 0.000 0.365 172 H C 0.815 176.139 175.328 -0.006 0.000 1.278 172 H CA 0.660 56.704 56.048 -0.007 0.000 1.380 172 H CB -0.017 29.741 29.762 -0.006 0.000 1.304 172 H HN 0.750 nan 8.280 nan 0.000 0.595 173 G N 0.000 108.881 108.800 0.135 0.000 5.446 173 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 173 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 173 G CA 0.000 45.143 45.100 0.072 0.000 0.502 173 G HN 0.000 nan 8.290 nan 0.000 0.925