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 2qkk_1_B DATA FIRST_RESID 134 DATA SEQUENCE SHMGDFVVVY TDGCCSSNGR RRPRAGIGVY WGPGHPLNVG IRLPGRQTNQ DATA SEQUENCE RAEIHAACKA IEQAKTQNIN KLVLYTNSMF TINGITNWVQ GWKKNGWKTS DATA SEQUENCE AGKEVINKED FVALERLTQG MDIQWMHVPG HSGFIGNEEA DRLAREGAKQ DATA SEQUENCE S 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 134 S HA 0.000 nan 4.470 nan 0.000 0.327 134 S C 0.000 174.689 174.600 0.149 0.000 1.055 134 S CA 0.000 58.251 58.200 0.085 0.000 1.107 134 S CB 0.000 63.250 63.200 0.083 0.000 0.593 135 H N 2.051 121.135 119.070 0.023 0.000 3.359 135 H HA -0.155 4.437 4.556 0.060 0.000 0.264 135 H C 0.089 175.433 175.328 0.027 0.000 0.723 135 H CA 1.240 57.304 56.048 0.028 0.000 0.951 135 H CB 0.103 29.887 29.762 0.037 0.000 1.098 135 H HN 0.737 nan 8.280 nan 0.000 0.569 136 M N 1.546 121.226 119.600 0.134 0.000 2.004 136 M HA 0.275 4.791 4.480 0.060 0.000 0.191 136 M C 0.907 177.327 176.300 0.199 0.000 1.430 136 M CA 1.813 57.187 55.300 0.124 0.000 1.214 136 M CB -0.578 32.027 32.600 0.008 0.000 0.848 136 M HN 0.815 nan 8.290 nan 0.000 0.548 137 G N -0.302 108.595 108.800 0.161 0.000 2.473 137 G HA2 0.412 4.408 3.960 0.060 0.000 0.298 137 G HA3 0.412 4.408 3.960 0.060 0.000 0.298 137 G C -1.165 173.736 174.900 0.001 0.000 1.575 137 G CA 0.102 45.238 45.100 0.060 0.000 0.846 137 G HN 0.571 nan 8.290 nan 0.000 0.585 138 D N -1.009 119.342 120.400 -0.083 0.000 2.153 138 D HA 0.066 4.742 4.640 0.060 0.000 0.388 138 D C 0.563 176.835 176.300 -0.047 0.000 1.014 138 D CA 0.154 54.147 54.000 -0.012 0.000 0.906 138 D CB 0.310 41.202 40.800 0.154 0.000 1.552 138 D HN 0.458 nan 8.370 nan 0.000 0.522 139 F N 2.481 122.428 119.950 -0.004 0.000 2.452 139 F HA 0.709 5.272 4.527 0.060 0.000 0.353 139 F C 0.122 175.915 175.800 -0.010 0.000 1.089 139 F CA -1.502 56.486 58.000 -0.020 0.000 1.080 139 F CB 0.297 39.265 39.000 -0.053 0.000 1.399 139 F HN -0.161 nan 8.300 nan 0.000 0.492 140 V N -0.966 119.058 119.914 0.184 0.000 2.823 140 V HA 0.824 4.980 4.120 0.060 0.000 0.312 140 V C -0.917 175.293 176.094 0.193 0.000 1.072 140 V CA -1.026 61.347 62.300 0.120 0.000 0.937 140 V CB 1.101 33.005 31.823 0.134 0.000 1.013 140 V HN 0.836 nan 8.190 nan 0.000 0.430 141 V N 3.487 123.481 119.914 0.134 0.000 2.713 141 V HA 0.851 5.007 4.120 0.060 0.000 0.307 141 V C -0.047 176.002 176.094 -0.075 0.000 1.052 141 V CA -0.292 62.028 62.300 0.033 0.000 0.967 141 V CB 1.640 33.519 31.823 0.093 0.000 1.019 141 V HN 1.154 nan 8.190 nan 0.000 0.459 142 V N 3.556 123.307 119.914 -0.271 0.000 2.924 142 V HA 0.556 4.711 4.120 0.060 0.000 0.300 142 V C -2.122 173.749 176.094 -0.372 0.000 1.227 142 V CA -0.445 61.601 62.300 -0.422 0.000 0.954 142 V CB 2.109 33.443 31.823 -0.816 0.000 1.055 142 V HN 0.723 nan 8.190 nan 0.000 0.429 143 Y N 3.667 123.917 120.300 -0.083 0.000 2.387 143 Y HA 0.796 5.381 4.550 0.059 0.000 0.336 143 Y C 0.717 176.589 175.900 -0.048 0.000 1.067 143 Y CA 0.111 58.241 58.100 0.050 0.000 1.114 143 Y CB 2.285 40.822 38.460 0.128 0.000 1.208 143 Y HN 0.800 nan 8.280 nan 0.000 0.458 144 T N -0.602 114.039 114.554 0.144 0.000 2.912 144 T HA 0.626 5.012 4.350 0.060 0.000 0.299 144 T C -1.572 173.200 174.700 0.120 0.000 1.052 144 T CA -0.798 61.351 62.100 0.081 0.000 0.996 144 T CB 2.254 71.141 68.868 0.033 0.000 1.070 144 T HN 0.572 nan 8.240 nan 0.000 0.465 145 D N 0.174 120.632 120.400 0.096 0.000 2.859 145 D HA 0.634 5.310 4.640 0.060 0.000 0.223 145 D C -0.567 175.784 176.300 0.085 0.000 1.218 145 D CA -0.319 53.737 54.000 0.093 0.000 0.850 145 D CB 1.924 42.766 40.800 0.070 0.000 1.656 145 D HN 1.006 nan 8.370 nan 0.000 0.484 146 G N 0.991 109.845 108.800 0.090 0.000 2.666 146 G HA2 0.569 4.565 3.960 0.060 0.000 0.303 146 G HA3 0.569 4.565 3.960 0.060 0.000 0.303 146 G C -0.534 174.409 174.900 0.072 0.000 1.412 146 G CA -0.638 44.512 45.100 0.084 0.000 0.979 146 G HN 0.864 nan 8.290 nan 0.000 0.507 147 C N -0.093 119.242 119.300 0.057 0.000 2.712 147 C HA 0.876 5.372 4.460 0.060 0.000 0.308 147 C C -0.208 174.805 174.990 0.037 0.000 1.201 147 C CA -1.236 57.810 59.018 0.046 0.000 1.554 147 C CB 0.930 28.693 27.740 0.039 0.000 2.117 147 C HN 0.840 nan 8.230 nan 0.000 0.480 148 C N 3.485 122.805 119.300 0.032 0.000 2.396 148 C HA 0.826 5.321 4.460 0.060 0.000 0.321 148 C C 0.946 175.947 174.990 0.019 0.000 1.233 148 C CA 0.365 59.397 59.018 0.024 0.000 1.440 148 C CB 0.939 28.692 27.740 0.022 0.000 2.110 148 C HN 1.318 nan 8.230 nan 0.000 0.473 149 S N 3.245 118.954 115.700 0.016 0.000 2.549 149 S HA 0.218 4.724 4.470 0.060 0.000 0.260 149 S C 0.617 175.223 174.600 0.010 0.000 1.217 149 S CA -0.071 58.137 58.200 0.013 0.000 1.001 149 S CB -0.081 63.126 63.200 0.011 0.000 1.059 149 S HN 0.950 nan 8.310 nan 0.000 0.537 150 S N 1.602 117.307 115.700 0.009 0.000 3.350 150 S HA -0.079 4.427 4.470 0.060 0.000 0.391 150 S C 0.200 174.803 174.600 0.006 0.000 0.887 150 S CA 0.071 58.275 58.200 0.007 0.000 2.009 150 S CB -2.222 60.982 63.200 0.006 0.000 1.135 150 S HN 0.580 nan 8.310 nan 0.000 0.653 151 N N 2.266 120.969 118.700 0.006 0.000 2.458 151 N HA 0.366 5.142 4.740 0.060 0.000 0.258 151 N C 1.047 176.559 175.510 0.003 0.000 1.219 151 N CA 0.340 53.393 53.050 0.004 0.000 0.902 151 N CB 0.672 39.161 38.487 0.004 0.000 1.076 151 N HN 0.684 nan 8.380 nan 0.000 0.455 152 G N 1.689 110.490 108.800 0.002 0.000 2.191 152 G HA2 -0.137 3.859 3.960 0.060 0.000 0.090 152 G HA3 -0.137 3.859 3.960 0.060 0.000 0.090 152 G C 0.413 175.314 174.900 0.001 0.000 1.980 152 G CA 0.512 45.613 45.100 0.002 0.000 1.116 152 G HN 0.650 nan 8.290 nan 0.000 0.313 153 R N -1.119 119.382 120.500 0.001 0.000 2.305 153 R HA 0.133 4.509 4.340 0.060 0.000 0.040 153 R C 1.649 177.950 176.300 0.001 0.000 0.818 153 R CA 1.489 57.590 56.100 0.001 0.000 3.145 153 R CB -0.983 29.317 30.300 0.001 0.000 1.118 153 R HN 0.550 nan 8.270 nan 0.000 0.538 154 R N 1.177 121.678 120.500 0.002 0.000 2.204 154 R HA 0.015 4.391 4.340 0.060 0.000 0.253 154 R C 0.824 177.125 176.300 0.002 0.000 1.172 154 R CA 1.920 58.021 56.100 0.002 0.000 0.994 154 R CB -0.096 30.205 30.300 0.002 0.000 0.874 154 R HN 0.359 nan 8.270 nan 0.000 0.462 155 R N -1.460 119.041 120.500 0.002 0.000 2.520 155 R HA 0.386 4.762 4.340 0.060 0.000 0.108 155 R C -2.028 174.274 176.300 0.003 0.000 1.329 155 R CA -0.678 55.424 56.100 0.003 0.000 1.130 155 R CB -0.644 29.658 30.300 0.004 0.000 0.965 155 R HN -0.044 nan 8.270 nan 0.000 0.405 156 P HA -0.074 nan 4.420 nan 0.000 0.014 156 P C -1.409 175.893 177.300 0.004 0.000 0.753 156 P CA 0.635 63.738 63.100 0.004 0.000 1.035 156 P CB -0.274 31.428 31.700 0.003 0.000 1.909 157 R N 1.425 121.928 120.500 0.006 0.000 2.338 157 R HA 0.806 5.182 4.340 0.060 0.000 0.317 157 R C 0.155 176.461 176.300 0.010 0.000 0.968 157 R CA -0.595 55.508 56.100 0.006 0.000 0.849 157 R CB 1.831 32.135 30.300 0.007 0.000 1.128 157 R HN 0.308 nan 8.270 nan 0.000 0.448 158 A N 1.648 124.473 122.820 0.009 0.000 2.374 158 A HA 0.848 5.204 4.320 0.060 0.000 0.317 158 A C -0.496 177.098 177.584 0.016 0.000 1.094 158 A CA -0.720 51.327 52.037 0.015 0.000 0.765 158 A CB 1.920 20.929 19.000 0.016 0.000 1.268 158 A HN 0.756 nan 8.150 nan 0.000 0.438 159 G N 0.499 109.314 108.800 0.026 0.000 2.574 159 G HA2 0.593 4.589 3.960 0.060 0.000 0.299 159 G HA3 0.593 4.589 3.960 0.060 0.000 0.299 159 G C -0.848 174.078 174.900 0.043 0.000 1.298 159 G CA -0.519 44.599 45.100 0.029 0.000 0.952 159 G HN 0.515 nan 8.290 nan 0.000 0.477 160 I N 0.083 120.682 120.570 0.049 0.000 2.707 160 I HA 0.765 4.971 4.170 0.060 0.000 0.309 160 I C 0.582 176.740 176.117 0.069 0.000 1.001 160 I CA -0.673 60.666 61.300 0.066 0.000 1.129 160 I CB 1.579 39.623 38.000 0.074 0.000 1.308 160 I HN 0.691 nan 8.210 nan 0.000 0.466 161 G N 2.646 111.492 108.800 0.076 0.000 2.659 161 G HA2 0.495 4.491 3.960 0.060 0.000 0.291 161 G HA3 0.495 4.491 3.960 0.060 0.000 0.291 161 G C -2.012 172.937 174.900 0.083 0.000 1.379 161 G CA -0.355 44.793 45.100 0.081 0.000 1.254 161 G HN 0.461 nan 8.290 nan 0.000 0.590 162 V N 3.650 123.623 119.914 0.098 0.000 2.577 162 V HA 0.822 4.977 4.120 0.060 0.000 0.303 162 V C -1.691 174.452 176.094 0.082 0.000 1.042 162 V CA -1.003 61.317 62.300 0.032 0.000 0.872 162 V CB 1.472 33.275 31.823 -0.035 0.000 0.998 162 V HN 0.810 nan 8.190 nan 0.000 0.423 163 Y N 5.791 126.007 120.300 -0.141 0.000 2.420 163 Y HA 0.591 5.180 4.550 0.065 0.000 0.334 163 Y C -0.276 175.486 175.900 -0.230 0.000 1.094 163 Y CA -0.341 57.730 58.100 -0.049 0.000 1.126 163 Y CB 2.319 40.792 38.460 0.021 0.000 1.217 163 Y HN 0.821 nan 8.280 nan 0.000 0.462 164 W N 2.519 123.502 121.300 -0.529 0.000 2.324 164 W HA 0.547 5.246 4.660 0.064 0.000 0.316 164 W C 0.119 176.228 176.519 -0.684 0.000 0.927 164 W CA 0.258 57.267 57.345 -0.559 0.000 1.438 164 W CB 1.094 30.024 29.460 -0.883 0.000 1.085 164 W HN 0.944 nan 8.180 nan 0.000 0.532 165 G N -0.150 108.025 108.800 -1.041 0.000 2.339 165 G HA2 0.072 4.068 3.960 0.060 0.000 0.381 165 G HA3 0.072 4.068 3.960 0.060 0.000 0.381 165 G C -3.147 171.511 174.900 -0.403 0.000 1.400 165 G CA -1.489 43.182 45.100 -0.716 0.000 1.002 165 G HN -0.392 nan 8.290 nan 0.000 0.633 166 P HA 0.272 nan 4.420 nan 0.000 0.260 166 P C 1.303 178.662 177.300 0.098 0.000 1.172 166 P CA 2.059 65.229 63.100 0.118 0.000 0.760 166 P CB 0.595 32.360 31.700 0.108 0.000 0.773 167 G N 2.271 111.146 108.800 0.125 0.000 2.249 167 G HA2 -0.336 3.660 3.960 0.060 0.000 0.273 167 G HA3 -0.336 3.660 3.960 0.060 0.000 0.273 167 G C 0.556 175.519 174.900 0.104 0.000 0.995 167 G CA 0.346 45.507 45.100 0.100 0.000 0.671 167 G HN 0.809 nan 8.290 nan 0.000 0.539 168 H N 2.299 121.362 119.070 -0.012 0.000 3.070 168 H HA 0.098 4.690 4.556 0.061 0.000 0.313 168 H C -0.025 175.282 175.328 -0.035 0.000 0.997 168 H CA -0.729 55.293 56.048 -0.042 0.000 1.438 168 H CB 1.118 30.846 29.762 -0.057 0.000 1.455 168 H HN 0.200 nan 8.280 nan 0.000 0.575 169 P HA -0.240 nan 4.420 nan 0.000 0.217 169 P C 1.539 178.910 177.300 0.118 0.000 1.158 169 P CA 1.009 64.128 63.100 0.032 0.000 0.887 169 P CB 0.360 31.979 31.700 -0.137 0.000 0.792 170 L N -1.200 120.131 121.223 0.180 0.000 2.456 170 L HA 0.028 4.404 4.340 0.060 0.000 0.224 170 L C 0.887 177.889 176.870 0.221 0.000 1.148 170 L CA 0.650 55.458 54.840 -0.054 0.000 0.825 170 L CB -2.003 39.602 42.059 -0.757 0.000 0.937 170 L HN -0.075 nan 8.230 nan 0.000 0.450 171 N N -0.198 118.696 118.700 0.323 0.000 2.412 171 N HA 0.187 4.963 4.740 0.060 0.000 0.258 171 N C -0.425 175.244 175.510 0.266 0.000 1.236 171 N CA 0.302 53.578 53.050 0.376 0.000 0.882 171 N CB 0.901 39.560 38.487 0.287 0.000 1.066 171 N HN -0.098 nan 8.380 nan 0.000 0.465 172 V N 0.364 120.430 119.914 0.254 0.000 3.147 172 V HA 0.786 4.942 4.120 0.060 0.000 0.299 172 V C -0.561 175.623 176.094 0.149 0.000 1.302 172 V CA -0.594 61.812 62.300 0.178 0.000 1.015 172 V CB 2.187 34.112 31.823 0.170 0.000 1.086 172 V HN 0.643 nan 8.190 nan 0.000 0.437 173 G N 5.745 114.612 108.800 0.111 0.000 3.948 173 G HA2 0.486 4.482 3.960 0.060 0.000 0.300 173 G HA3 0.486 4.482 3.960 0.060 0.000 0.300 173 G C -0.491 174.451 174.900 0.069 0.000 1.318 173 G CA -0.047 45.106 45.100 0.089 0.000 0.768 173 G HN 1.013 nan 8.290 nan 0.000 0.504 174 I N -2.005 118.605 120.570 0.067 0.000 3.468 174 I HA 0.702 4.908 4.170 0.060 0.000 0.299 174 I C 0.393 176.533 176.117 0.038 0.000 1.141 174 I CA -1.423 59.907 61.300 0.050 0.000 0.950 174 I CB 0.947 38.977 38.000 0.050 0.000 1.522 174 I HN 0.159 nan 8.210 nan 0.000 0.699 175 R N 1.200 121.716 120.500 0.026 0.000 2.457 175 R HA 0.466 4.842 4.340 0.060 0.000 0.284 175 R C -0.929 175.372 176.300 0.001 0.000 1.024 175 R CA -0.792 55.317 56.100 0.014 0.000 1.025 175 R CB 1.300 31.605 30.300 0.009 0.000 1.063 175 R HN 0.652 nan 8.270 nan 0.000 0.493 176 L N 6.649 127.867 121.223 -0.009 0.000 2.369 176 L HA 0.317 4.693 4.340 0.060 0.000 0.279 176 L C -2.139 174.692 176.870 -0.066 0.000 1.108 176 L CA -1.476 53.338 54.840 -0.044 0.000 0.852 176 L CB 0.799 42.836 42.059 -0.036 0.000 1.169 176 L HN 0.561 nan 8.230 nan 0.000 0.452 177 P HA 0.455 nan 4.420 nan 0.000 0.287 177 P C -0.094 177.136 177.300 -0.116 0.000 1.307 177 P CA 0.166 63.214 63.100 -0.087 0.000 0.777 177 P CB 1.182 32.836 31.700 -0.077 0.000 0.883 178 G N 3.674 112.431 108.800 -0.073 0.000 2.292 178 G HA2 -0.060 3.936 3.960 0.060 0.000 0.194 178 G HA3 -0.060 3.936 3.960 0.060 0.000 0.194 178 G C -1.118 173.759 174.900 -0.038 0.000 1.329 178 G CA -0.829 44.233 45.100 -0.063 0.000 1.100 178 G HN 0.694 nan 8.290 nan 0.000 0.470 179 R N 0.963 121.446 120.500 -0.028 0.000 2.325 179 R HA 0.496 4.872 4.340 0.060 0.000 0.323 179 R C -0.094 176.202 176.300 -0.007 0.000 1.177 179 R CA -0.177 55.917 56.100 -0.010 0.000 1.018 179 R CB 0.196 30.496 30.300 0.001 0.000 1.070 179 R HN 0.369 nan 8.270 nan 0.000 0.495 180 Q N 2.649 122.444 119.800 -0.008 0.000 2.292 180 Q HA -0.014 4.362 4.340 0.060 0.000 0.290 180 Q C -0.594 175.411 176.000 0.008 0.000 1.161 180 Q CA 1.021 56.822 55.803 -0.002 0.000 0.974 180 Q CB 0.595 29.332 28.738 -0.002 0.000 1.136 180 Q HN 0.756 nan 8.270 nan 0.000 0.398 181 T N -0.445 114.119 114.554 0.017 0.000 2.889 181 T HA 0.277 4.663 4.350 0.060 0.000 0.315 181 T C 0.739 175.461 174.700 0.037 0.000 1.291 181 T CA -0.476 61.639 62.100 0.024 0.000 1.028 181 T CB 0.929 69.813 68.868 0.027 0.000 1.235 181 T HN 0.633 nan 8.240 nan 0.000 0.491 182 N N 1.209 119.926 118.700 0.029 0.000 2.020 182 N HA -0.290 4.486 4.740 0.060 0.000 0.199 182 N C 1.381 176.929 175.510 0.063 0.000 1.059 182 N CA 2.135 55.206 53.050 0.035 0.000 0.877 182 N CB -0.249 38.243 38.487 0.009 0.000 1.078 182 N HN 0.681 nan 8.380 nan 0.000 0.452 183 Q N 0.599 120.430 119.800 0.051 0.000 2.014 183 Q HA -0.216 4.160 4.340 0.060 0.000 0.207 183 Q C 2.353 178.471 176.000 0.197 0.000 0.993 183 Q CA 1.567 57.452 55.803 0.136 0.000 0.850 183 Q CB -0.789 27.973 28.738 0.040 0.000 0.916 183 Q HN 0.525 nan 8.270 nan 0.000 0.417 184 R N 0.388 120.981 120.500 0.156 0.000 2.112 184 R HA -0.205 4.171 4.340 0.060 0.000 0.242 184 R C 2.223 178.634 176.300 0.185 0.000 1.137 184 R CA 1.843 58.040 56.100 0.161 0.000 0.944 184 R CB -0.402 29.976 30.300 0.130 0.000 0.857 184 R HN 0.278 nan 8.270 nan 0.000 0.435 185 A N 0.641 123.537 122.820 0.127 0.000 1.851 185 A HA -0.244 4.111 4.320 0.060 0.000 0.216 185 A C 2.032 179.694 177.584 0.131 0.000 1.195 185 A CA 1.839 53.944 52.037 0.113 0.000 0.622 185 A CB -0.859 18.184 19.000 0.072 0.000 0.831 185 A HN 0.560 nan 8.150 nan 0.000 0.444 186 E N -0.194 120.080 120.200 0.122 0.000 2.339 186 E HA -0.195 4.191 4.350 0.060 0.000 0.201 186 E C 1.522 178.189 176.600 0.113 0.000 1.015 186 E CA 1.544 58.021 56.400 0.129 0.000 0.841 186 E CB -0.304 29.489 29.700 0.154 0.000 0.754 186 E HN 0.752 nan 8.360 nan 0.000 0.508 187 I N -1.395 119.220 120.570 0.075 0.000 2.522 187 I HA -0.120 4.085 4.170 0.060 0.000 0.240 187 I C 2.109 178.224 176.117 -0.003 0.000 1.078 187 I CA 0.404 61.676 61.300 -0.047 0.000 1.422 187 I CB -0.672 37.165 38.000 -0.272 0.000 1.188 187 I HN 0.136 nan 8.210 nan 0.000 0.442 188 H N 1.455 120.519 119.070 -0.009 0.000 2.460 188 H HA -0.120 4.471 4.556 0.058 0.000 0.297 188 H C 2.192 177.547 175.328 0.045 0.000 1.103 188 H CA 1.535 57.593 56.048 0.017 0.000 1.292 188 H CB 0.036 29.807 29.762 0.015 0.000 1.376 188 H HN 0.391 nan 8.280 nan 0.000 0.531 189 A N 0.534 123.457 122.820 0.170 0.000 2.216 189 A HA 0.083 4.439 4.320 0.060 0.000 0.214 189 A C 2.423 180.069 177.584 0.103 0.000 1.160 189 A CA 1.120 53.232 52.037 0.125 0.000 0.725 189 A CB -0.253 18.813 19.000 0.111 0.000 0.784 189 A HN 0.440 nan 8.150 nan 0.000 0.472 190 A N -1.919 120.971 122.820 0.116 0.000 2.085 190 A HA 0.166 4.522 4.320 0.060 0.000 0.208 190 A C 2.037 179.687 177.584 0.111 0.000 1.191 190 A CA 0.904 53.022 52.037 0.135 0.000 0.799 190 A CB -0.737 18.435 19.000 0.288 0.000 0.877 190 A HN 0.497 nan 8.150 nan 0.000 0.473 191 C N -0.160 119.197 119.300 0.095 0.000 2.455 191 C HA -0.052 4.444 4.460 0.060 0.000 0.281 191 C C 2.597 177.650 174.990 0.104 0.000 1.237 191 C CA 1.554 60.623 59.018 0.085 0.000 1.726 191 C CB -0.793 26.979 27.740 0.053 0.000 2.068 191 C HN 0.677 nan 8.230 nan 0.000 0.466 192 K N 1.486 121.960 120.400 0.123 0.000 2.052 192 K HA -0.216 4.140 4.320 0.060 0.000 0.215 192 K C 1.935 178.634 176.600 0.165 0.000 1.053 192 K CA 2.204 58.575 56.287 0.140 0.000 0.934 192 K CB -0.776 31.809 32.500 0.142 0.000 0.717 192 K HN 0.428 nan 8.250 nan 0.000 0.450 193 A N 1.266 124.152 122.820 0.110 0.000 1.859 193 A HA -0.252 4.104 4.320 0.060 0.000 0.218 193 A C 2.254 179.937 177.584 0.165 0.000 1.242 193 A CA 2.689 54.758 52.037 0.054 0.000 0.661 193 A CB -1.309 17.604 19.000 -0.145 0.000 0.842 193 A HN 0.572 nan 8.150 nan 0.000 0.455 194 I N -2.638 117.974 120.570 0.070 0.000 2.286 194 I HA -0.212 3.994 4.170 0.060 0.000 0.248 194 I C 2.210 178.403 176.117 0.127 0.000 1.115 194 I CA 2.410 63.762 61.300 0.087 0.000 1.392 194 I CB -0.758 37.256 38.000 0.024 0.000 1.065 194 I HN 0.568 nan 8.210 nan 0.000 0.418 195 E N 1.229 121.502 120.200 0.122 0.000 2.130 195 E HA -0.285 4.101 4.350 0.060 0.000 0.196 195 E C 2.268 178.937 176.600 0.116 0.000 0.998 195 E CA 1.790 58.254 56.400 0.108 0.000 0.806 195 E CB -0.043 29.720 29.700 0.105 0.000 0.738 195 E HN 0.700 nan 8.360 nan 0.000 0.459 196 Q N -0.608 119.299 119.800 0.178 0.000 2.245 196 Q HA -0.008 4.368 4.340 0.060 0.000 0.201 196 Q C 2.155 178.212 176.000 0.094 0.000 0.955 196 Q CA 0.747 56.633 55.803 0.140 0.000 0.870 196 Q CB 0.066 28.948 28.738 0.242 0.000 0.945 196 Q HN 0.288 nan 8.270 nan 0.000 0.461 197 A N 1.930 124.884 122.820 0.223 0.000 1.940 197 A HA -0.274 4.082 4.320 0.060 0.000 0.219 197 A C 2.346 179.971 177.584 0.068 0.000 1.176 197 A CA 2.276 54.422 52.037 0.181 0.000 0.631 197 A CB -0.852 18.271 19.000 0.205 0.000 0.814 197 A HN 0.363 nan 8.150 nan 0.000 0.446 198 K N -1.024 119.415 120.400 0.065 0.000 1.985 198 K HA -0.104 4.252 4.320 0.060 0.000 0.210 198 K C 1.645 178.254 176.600 0.014 0.000 1.047 198 K CA 1.963 58.273 56.287 0.038 0.000 0.932 198 K CB -1.994 30.532 32.500 0.043 0.000 0.716 198 K HN 0.434 nan 8.250 nan 0.000 0.439 199 T N 1.069 115.628 114.554 0.008 0.000 3.920 199 T HA 0.021 4.407 4.350 0.060 0.000 0.254 199 T C 0.276 174.947 174.700 -0.048 0.000 1.059 199 T CA 0.606 62.696 62.100 -0.016 0.000 0.960 199 T CB -0.241 68.619 68.868 -0.014 0.000 1.120 199 T HN 0.485 nan 8.240 nan 0.000 0.629 200 Q N -0.083 119.692 119.800 -0.042 0.000 1.842 200 Q HA 0.138 4.514 4.340 0.060 0.000 0.180 200 Q C 0.321 176.302 176.000 -0.033 0.000 0.751 200 Q CA -0.190 55.576 55.803 -0.062 0.000 0.861 200 Q CB 0.320 28.993 28.738 -0.108 0.000 1.223 200 Q HN 0.336 nan 8.270 nan 0.000 0.401 201 N N 1.122 119.813 118.700 -0.014 0.000 2.693 201 N HA -0.191 4.585 4.740 0.060 0.000 0.249 201 N C -0.252 175.260 175.510 0.004 0.000 1.119 201 N CA 0.468 53.516 53.050 -0.004 0.000 0.717 201 N CB -0.569 37.913 38.487 -0.009 0.000 1.071 201 N HN 0.302 nan 8.380 nan 0.000 0.555 202 I N 2.159 122.736 120.570 0.011 0.000 2.441 202 I HA 0.043 4.249 4.170 0.060 0.000 0.287 202 I C 1.268 177.404 176.117 0.031 0.000 1.049 202 I CA -0.006 61.310 61.300 0.026 0.000 1.381 202 I CB 1.274 39.303 38.000 0.049 0.000 1.409 202 I HN 0.153 nan 8.210 nan 0.000 0.523 203 N N 6.549 125.267 118.700 0.030 0.000 2.282 203 N HA 0.034 4.810 4.740 0.060 0.000 0.185 203 N C -0.617 174.909 175.510 0.027 0.000 1.099 203 N CA -0.001 53.065 53.050 0.027 0.000 0.878 203 N CB 0.112 38.614 38.487 0.025 0.000 0.993 203 N HN 0.595 nan 8.380 nan 0.000 0.481 204 K N 0.525 120.949 120.400 0.041 0.000 2.589 204 K HA 0.411 4.767 4.320 0.060 0.000 0.253 204 K C -1.242 175.400 176.600 0.069 0.000 0.974 204 K CA -0.894 55.414 56.287 0.034 0.000 0.835 204 K CB 1.378 33.909 32.500 0.051 0.000 1.272 204 K HN 0.098 nan 8.250 nan 0.000 0.444 205 L N -0.863 120.348 121.223 -0.019 0.000 2.257 205 L HA 0.823 5.199 4.340 0.060 0.000 0.257 205 L C -1.174 175.567 176.870 -0.216 0.000 1.033 205 L CA -1.356 53.468 54.840 -0.028 0.000 0.835 205 L CB 2.008 44.036 42.059 -0.052 0.000 1.398 205 L HN 0.349 nan 8.230 nan 0.000 0.429 206 V N 2.150 121.912 119.914 -0.253 0.000 2.350 206 V HA 0.397 4.553 4.120 0.060 0.000 0.285 206 V C -0.221 175.530 176.094 -0.572 0.000 1.014 206 V CA -0.275 61.735 62.300 -0.484 0.000 0.831 206 V CB 1.513 33.033 31.823 -0.506 0.000 1.000 206 V HN 0.596 nan 8.190 nan 0.000 0.433 207 L N 6.025 126.858 121.223 -0.649 0.000 2.272 207 L HA 0.586 4.962 4.340 0.060 0.000 0.289 207 L C -1.101 175.496 176.870 -0.455 0.000 1.032 207 L CA -0.318 54.176 54.840 -0.577 0.000 0.810 207 L CB 0.842 42.470 42.059 -0.718 0.000 1.205 207 L HN 0.553 nan 8.230 nan 0.000 0.422 208 Y N 3.680 123.801 120.300 -0.298 0.000 2.323 208 Y HA 0.531 5.117 4.550 0.060 0.000 0.331 208 Y C 0.524 176.439 175.900 0.026 0.000 1.092 208 Y CA -0.055 57.949 58.100 -0.161 0.000 1.150 208 Y CB 2.038 40.259 38.460 -0.399 0.000 1.200 208 Y HN 0.555 nan 8.280 nan 0.000 0.472 209 T N 1.382 116.115 114.554 0.300 0.000 2.840 209 T HA 0.237 4.623 4.350 0.060 0.000 0.317 209 T C -0.306 174.522 174.700 0.214 0.000 1.401 209 T CA -0.737 61.514 62.100 0.250 0.000 1.028 209 T CB 0.962 69.989 68.868 0.265 0.000 1.317 209 T HN 0.685 nan 8.240 nan 0.000 0.495 210 N N 0.471 119.276 118.700 0.175 0.000 2.356 210 N HA 0.145 4.921 4.740 0.060 0.000 0.178 210 N C 0.082 175.773 175.510 0.301 0.000 1.075 210 N CA 0.019 53.142 53.050 0.122 0.000 0.889 210 N CB 0.525 39.049 38.487 0.061 0.000 0.999 210 N HN 0.546 nan 8.380 nan 0.000 0.464 211 S N 1.376 117.242 115.700 0.278 0.000 2.411 211 S HA 0.195 4.701 4.470 0.060 0.000 0.294 211 S C 0.651 175.401 174.600 0.250 0.000 1.115 211 S CA -0.819 57.542 58.200 0.268 0.000 1.071 211 S CB 0.228 63.573 63.200 0.242 0.000 0.967 211 S HN 0.296 nan 8.310 nan 0.000 0.488 212 M N 2.460 122.152 119.600 0.154 0.000 2.729 212 M HA 0.368 4.884 4.480 0.060 0.000 0.229 212 M C 0.219 176.549 176.300 0.050 0.000 1.280 212 M CA -0.165 55.120 55.300 -0.026 0.000 1.012 212 M CB -0.520 31.872 32.600 -0.347 0.000 1.603 212 M HN 0.619 nan 8.290 nan 0.000 0.452 213 F N 1.106 121.086 119.950 0.051 0.000 2.243 213 F HA 0.151 4.717 4.527 0.064 0.000 0.287 213 F C 1.872 177.801 175.800 0.216 0.000 1.067 213 F CA 1.337 59.450 58.000 0.187 0.000 1.304 213 F CB -0.413 38.742 39.000 0.258 0.000 1.087 213 F HN 0.144 nan 8.300 nan 0.000 0.513 214 T N 2.470 117.086 114.554 0.103 0.000 2.652 214 T HA -0.181 4.205 4.350 0.060 0.000 0.267 214 T C 2.158 176.696 174.700 -0.270 0.000 1.039 214 T CA 2.292 64.331 62.100 -0.101 0.000 1.153 214 T CB -0.554 68.276 68.868 -0.064 0.000 0.863 214 T HN 0.230 nan 8.240 nan 0.000 0.428 215 I N 1.467 121.868 120.570 -0.282 0.000 2.039 215 I HA -0.284 3.922 4.170 0.060 0.000 0.233 215 I C 2.468 178.234 176.117 -0.584 0.000 1.040 215 I CA 1.711 62.731 61.300 -0.468 0.000 1.308 215 I CB -0.657 37.224 38.000 -0.198 0.000 1.035 215 I HN 0.331 nan 8.210 nan 0.000 0.392 216 N N 0.478 118.814 118.700 -0.606 0.000 2.069 216 N HA -0.213 4.563 4.740 0.060 0.000 0.196 216 N C 1.913 176.649 175.510 -1.290 0.000 1.024 216 N CA 1.357 53.763 53.050 -1.072 0.000 0.869 216 N CB -0.410 37.211 38.487 -1.443 0.000 1.035 216 N HN 0.517 nan 8.380 nan 0.000 0.434 217 G N 1.095 109.352 108.800 -0.905 0.000 2.491 217 G HA2 -0.259 3.737 3.960 0.060 0.000 0.218 217 G HA3 -0.259 3.737 3.960 0.060 0.000 0.218 217 G C 1.479 175.992 174.900 -0.645 0.000 1.180 217 G CA 0.690 45.297 45.100 -0.821 0.000 0.774 217 G HN 0.239 nan 8.290 nan 0.000 0.562 218 I N 1.322 121.656 120.570 -0.393 0.000 2.406 218 I HA -0.004 4.202 4.170 0.060 0.000 0.249 218 I C 2.781 178.633 176.117 -0.440 0.000 1.122 218 I CA 1.921 63.005 61.300 -0.360 0.000 1.431 218 I CB -0.111 37.549 38.000 -0.568 0.000 1.087 218 I HN 0.255 nan 8.210 nan 0.000 0.424 219 T N -2.519 111.695 114.554 -0.567 0.000 3.148 219 T HA 0.135 4.521 4.350 0.060 0.000 0.253 219 T C 1.143 175.582 174.700 -0.434 0.000 1.134 219 T CA 0.886 62.728 62.100 -0.430 0.000 1.051 219 T CB -0.162 68.470 68.868 -0.393 0.000 0.959 219 T HN 0.395 nan 8.240 nan 0.000 0.525 220 N N -1.068 117.287 118.700 -0.575 0.000 2.694 220 N HA 0.087 4.863 4.740 0.060 0.000 0.353 220 N C 0.036 175.194 175.510 -0.586 0.000 0.626 220 N CA 0.028 52.744 53.050 -0.556 0.000 1.589 220 N CB -0.520 37.576 38.487 -0.651 0.000 1.286 220 N HN 0.175 nan 8.380 nan 0.000 1.715 221 W N 3.119 123.911 121.300 -0.846 0.000 2.662 221 W HA 0.025 4.719 4.660 0.056 0.000 0.249 221 W C 1.608 176.989 176.519 -1.895 0.000 1.251 221 W CA 0.920 57.384 57.345 -1.469 0.000 1.277 221 W CB -1.568 26.775 29.460 -1.862 0.000 1.140 221 W HN 0.152 nan 8.180 nan 0.000 0.645 222 V N -0.177 119.201 119.914 -0.893 0.000 2.300 222 V HA -0.264 3.892 4.120 0.060 0.000 0.241 222 V C 2.543 178.363 176.094 -0.457 0.000 1.034 222 V CA 1.785 63.772 62.300 -0.522 0.000 1.021 222 V CB -1.373 30.384 31.823 -0.110 0.000 0.662 222 V HN 0.149 nan 8.190 nan 0.000 0.458 223 Q N 2.214 121.821 119.800 -0.322 0.000 2.096 223 Q HA -0.200 4.176 4.340 0.060 0.000 0.208 223 Q C 2.274 178.102 176.000 -0.287 0.000 0.993 223 Q CA 2.574 58.242 55.803 -0.224 0.000 0.862 223 Q CB -1.566 27.067 28.738 -0.175 0.000 0.915 223 Q HN 0.613 nan 8.270 nan 0.000 0.416 224 G N 0.953 109.519 108.800 -0.391 0.000 2.480 224 G HA2 -0.248 3.748 3.960 0.060 0.000 0.216 224 G HA3 -0.248 3.748 3.960 0.060 0.000 0.216 224 G C 0.989 175.659 174.900 -0.384 0.000 1.200 224 G CA 0.814 45.692 45.100 -0.370 0.000 0.782 224 G HN 0.409 nan 8.290 nan 0.000 0.554 225 W N 1.428 122.343 121.300 -0.642 0.000 2.341 225 W HA -0.012 4.682 4.660 0.057 0.000 0.283 225 W C 2.423 178.153 176.519 -1.316 0.000 1.215 225 W CA 1.204 57.881 57.345 -1.114 0.000 1.211 225 W CB -0.407 27.940 29.460 -1.854 0.000 1.131 225 W HN 0.324 nan 8.180 nan 0.000 0.552 226 K N 0.187 120.220 120.400 -0.611 0.000 2.296 226 K HA -0.073 4.283 4.320 0.060 0.000 0.200 226 K C 1.051 177.628 176.600 -0.039 0.000 1.048 226 K CA 0.824 57.031 56.287 -0.133 0.000 0.966 226 K CB -0.220 32.307 32.500 0.045 0.000 0.754 226 K HN 0.083 nan 8.250 nan 0.000 0.466 227 K N 1.633 121.969 120.400 -0.108 0.000 2.675 227 K HA 0.053 4.408 4.320 0.060 0.000 0.213 227 K C 0.088 176.665 176.600 -0.037 0.000 1.074 227 K CA -0.034 56.224 56.287 -0.049 0.000 1.172 227 K CB 0.175 32.637 32.500 -0.064 0.000 0.927 227 K HN 0.137 nan 8.250 nan 0.000 0.471 228 N N -1.536 117.151 118.700 -0.021 0.000 2.194 228 N HA -0.009 4.767 4.740 0.060 0.000 0.233 228 N C 0.490 176.046 175.510 0.077 0.000 1.392 228 N CA 0.238 53.297 53.050 0.015 0.000 0.790 228 N CB -0.088 38.397 38.487 -0.003 0.000 1.291 228 N HN 0.124 nan 8.380 nan 0.000 0.518 229 G N 0.009 108.898 108.800 0.148 0.000 2.233 229 G HA2 -0.324 3.671 3.960 0.060 0.000 0.270 229 G HA3 -0.324 3.671 3.960 0.060 0.000 0.270 229 G C -0.306 174.837 174.900 0.405 0.000 1.011 229 G CA 0.369 45.630 45.100 0.269 0.000 0.762 229 G HN 0.515 nan 8.290 nan 0.000 0.511 230 W N -1.889 119.452 121.300 0.068 0.000 4.347 230 W HA -0.086 4.608 4.660 0.058 0.000 0.438 230 W C 0.214 176.698 176.519 -0.058 0.000 1.766 230 W CA 0.618 57.968 57.345 0.008 0.000 0.722 230 W CB -1.379 28.036 29.460 -0.076 0.000 2.908 230 W HN 0.258 nan 8.180 nan 0.000 0.893 231 K N 1.043 121.505 120.400 0.103 0.000 2.463 231 K HA 0.471 4.827 4.320 0.060 0.000 0.255 231 K C 0.319 176.961 176.600 0.069 0.000 0.942 231 K CA -0.965 55.359 56.287 0.061 0.000 0.814 231 K CB 1.853 34.387 32.500 0.056 0.000 1.122 231 K HN 0.036 nan 8.250 nan 0.000 0.425 232 T N 0.889 115.454 114.554 0.017 0.000 2.937 232 T HA -0.013 4.373 4.350 0.060 0.000 0.316 232 T C 0.395 175.110 174.700 0.026 0.000 1.079 232 T CA 0.405 62.527 62.100 0.037 0.000 1.131 232 T CB 0.209 69.073 68.868 -0.008 0.000 1.000 232 T HN 0.415 nan 8.240 nan 0.000 0.549 233 S N 3.586 119.285 115.700 -0.002 0.000 4.053 233 S HA 0.428 4.934 4.470 0.060 0.000 0.184 233 S C 0.625 175.199 174.600 -0.043 0.000 1.324 233 S CA 0.157 58.331 58.200 -0.045 0.000 0.956 233 S CB -0.745 62.391 63.200 -0.107 0.000 1.503 233 S HN 0.852 nan 8.310 nan 0.000 0.440 234 A N -0.046 122.760 122.820 -0.024 0.000 2.346 234 A HA 0.526 4.882 4.320 0.060 0.000 0.221 234 A C 1.107 178.684 177.584 -0.012 0.000 2.692 234 A CA 0.138 52.161 52.037 -0.022 0.000 1.734 234 A CB -0.911 18.073 19.000 -0.028 0.000 0.465 234 A HN 1.043 nan 8.150 nan 0.000 0.705 235 G N 0.407 109.203 108.800 -0.006 0.000 2.507 235 G HA2 -0.346 3.650 3.960 0.060 0.000 0.240 235 G HA3 -0.346 3.650 3.960 0.060 0.000 0.240 235 G C 0.564 175.466 174.900 0.003 0.000 1.119 235 G CA 1.089 46.188 45.100 -0.000 0.000 0.664 235 G HN 0.775 nan 8.290 nan 0.000 0.516 236 K N 0.797 121.196 120.400 -0.002 0.000 2.155 236 K HA 0.490 4.846 4.320 0.060 0.000 0.237 236 K C 0.127 176.724 176.600 -0.004 0.000 1.040 236 K CA -0.507 55.779 56.287 -0.003 0.000 0.912 236 K CB 0.662 33.157 32.500 -0.007 0.000 1.137 236 K HN 0.254 nan 8.250 nan 0.000 0.498 237 E N 1.628 121.823 120.200 -0.007 0.000 2.259 237 E HA 0.030 4.416 4.350 0.060 0.000 0.281 237 E C -0.884 175.684 176.600 -0.053 0.000 1.027 237 E CA -0.292 56.100 56.400 -0.012 0.000 0.838 237 E CB 1.730 31.429 29.700 -0.001 0.000 1.066 237 E HN 0.261 nan 8.360 nan 0.000 0.401 238 V N 7.296 127.133 119.914 -0.128 0.000 2.416 238 V HA -0.063 4.093 4.120 0.060 0.000 0.260 238 V C 1.414 177.432 176.094 -0.127 0.000 1.018 238 V CA 0.314 62.457 62.300 -0.261 0.000 1.120 238 V CB -1.057 30.250 31.823 -0.860 0.000 1.081 238 V HN 0.675 nan 8.190 nan 0.000 0.474 239 I N 4.042 124.590 120.570 -0.037 0.000 2.229 239 I HA -0.251 3.954 4.170 0.060 0.000 0.250 239 I C 1.289 177.436 176.117 0.050 0.000 1.096 239 I CA 2.162 63.471 61.300 0.016 0.000 1.358 239 I CB -0.694 37.334 38.000 0.048 0.000 1.047 239 I HN 0.664 nan 8.210 nan 0.000 0.422 240 N N 0.862 119.638 118.700 0.126 0.000 2.327 240 N HA 0.068 4.844 4.740 0.060 0.000 0.231 240 N C 1.256 176.873 175.510 0.178 0.000 1.130 240 N CA -0.115 53.047 53.050 0.186 0.000 0.845 240 N CB 0.305 39.004 38.487 0.354 0.000 1.073 240 N HN 0.396 nan 8.380 nan 0.000 0.496 241 K N 1.642 122.049 120.400 0.011 0.000 1.985 241 K HA -0.207 4.149 4.320 0.060 0.000 0.210 241 K C 1.734 178.197 176.600 -0.229 0.000 1.047 241 K CA 1.316 57.483 56.287 -0.201 0.000 0.932 241 K CB 0.029 32.279 32.500 -0.417 0.000 0.716 241 K HN 0.235 nan 8.250 nan 0.000 0.439 242 E N 0.226 120.326 120.200 -0.166 0.000 2.169 242 E HA -0.264 4.122 4.350 0.060 0.000 0.202 242 E C 1.174 177.728 176.600 -0.077 0.000 1.016 242 E CA 2.015 58.345 56.400 -0.117 0.000 0.817 242 E CB 0.040 29.709 29.700 -0.051 0.000 0.736 242 E HN 0.429 nan 8.360 nan 0.000 0.462 243 D N -0.476 119.889 120.400 -0.057 0.000 2.154 243 D HA -0.100 4.576 4.640 0.060 0.000 0.211 243 D C 1.815 178.003 176.300 -0.187 0.000 0.977 243 D CA 0.712 54.612 54.000 -0.168 0.000 0.869 243 D CB -0.684 40.010 40.800 -0.178 0.000 1.022 243 D HN 0.211 nan 8.370 nan 0.000 0.461 244 F N 1.531 121.456 119.950 -0.042 0.000 2.287 244 F HA -0.167 4.395 4.527 0.059 0.000 0.301 244 F C 2.343 178.176 175.800 0.056 0.000 1.069 244 F CA 0.453 58.489 58.000 0.060 0.000 1.372 244 F CB -0.489 38.686 39.000 0.292 0.000 1.056 244 F HN -0.188 nan 8.300 nan 0.000 0.523 245 V N -0.266 119.685 119.914 0.062 0.000 2.221 245 V HA -0.294 3.862 4.120 0.060 0.000 0.240 245 V C 2.594 178.693 176.094 0.009 0.000 1.041 245 V CA 1.797 64.078 62.300 -0.031 0.000 0.991 245 V CB -1.325 30.370 31.823 -0.212 0.000 0.634 245 V HN 0.313 nan 8.190 nan 0.000 0.450 246 A N -0.303 122.490 122.820 -0.044 0.000 1.940 246 A HA -0.310 4.046 4.320 0.060 0.000 0.221 246 A C 2.182 179.755 177.584 -0.019 0.000 1.190 246 A CA 2.658 54.673 52.037 -0.035 0.000 0.647 246 A CB -0.825 18.136 19.000 -0.065 0.000 0.821 246 A HN 0.497 nan 8.150 nan 0.000 0.457 247 L N -0.181 121.014 121.223 -0.047 0.000 1.989 247 L HA -0.175 4.200 4.340 0.060 0.000 0.211 247 L C 2.368 179.299 176.870 0.101 0.000 1.071 247 L CA 2.802 57.645 54.840 0.006 0.000 0.749 247 L CB -0.641 41.397 42.059 -0.035 0.000 0.890 247 L HN 0.612 nan 8.230 nan 0.000 0.431 248 E N -0.750 119.535 120.200 0.142 0.000 2.209 248 E HA -0.296 4.090 4.350 0.060 0.000 0.196 248 E C 2.291 178.964 176.600 0.121 0.000 0.993 248 E CA 0.946 57.442 56.400 0.161 0.000 0.819 248 E CB -0.082 29.742 29.700 0.207 0.000 0.745 248 E HN 0.483 nan 8.360 nan 0.000 0.477 249 R N 0.067 120.622 120.500 0.091 0.000 2.109 249 R HA -0.192 4.184 4.340 0.060 0.000 0.227 249 R C 2.261 178.605 176.300 0.074 0.000 1.132 249 R CA 1.855 57.997 56.100 0.071 0.000 0.907 249 R CB -0.459 29.870 30.300 0.049 0.000 0.825 249 R HN 0.165 nan 8.270 nan 0.000 0.432 250 L N 0.945 122.212 121.223 0.072 0.000 2.197 250 L HA -0.200 4.176 4.340 0.060 0.000 0.215 250 L C 2.300 179.221 176.870 0.084 0.000 1.095 250 L CA 2.009 56.893 54.840 0.073 0.000 0.764 250 L CB -0.832 41.272 42.059 0.076 0.000 0.897 250 L HN 0.376 nan 8.230 nan 0.000 0.436 251 T N -2.467 112.153 114.554 0.110 0.000 3.077 251 T HA -0.133 4.253 4.350 0.060 0.000 0.269 251 T C 0.953 175.706 174.700 0.088 0.000 1.146 251 T CA 0.213 62.387 62.100 0.124 0.000 1.091 251 T CB -0.341 68.629 68.868 0.170 0.000 0.892 251 T HN 0.142 nan 8.240 nan 0.000 0.533 252 Q N 0.799 120.644 119.800 0.074 0.000 2.263 252 Q HA 0.393 4.769 4.340 0.060 0.000 0.289 252 Q C 1.481 177.509 176.000 0.047 0.000 1.061 252 Q CA 0.919 56.757 55.803 0.059 0.000 0.927 252 Q CB -0.086 28.683 28.738 0.053 0.000 1.154 252 Q HN 0.419 nan 8.270 nan 0.000 0.378 253 G N 2.738 111.563 108.800 0.041 0.000 2.674 253 G HA2 -0.401 3.595 3.960 0.060 0.000 0.236 253 G HA3 -0.401 3.595 3.960 0.060 0.000 0.236 253 G C 0.354 175.272 174.900 0.030 0.000 1.178 253 G CA 0.607 45.727 45.100 0.033 0.000 0.721 253 G HN 0.595 nan 8.290 nan 0.000 0.515 254 M N 2.001 121.621 119.600 0.034 0.000 2.252 254 M HA 0.511 5.027 4.480 0.060 0.000 0.333 254 M C -0.085 176.225 176.300 0.017 0.000 1.111 254 M CA -0.155 55.159 55.300 0.024 0.000 1.140 254 M CB 0.850 33.466 32.600 0.026 0.000 1.538 254 M HN 0.272 nan 8.290 nan 0.000 0.448 255 D N 4.496 124.893 120.400 -0.006 0.000 2.462 255 D HA 0.314 4.989 4.640 0.060 0.000 0.249 255 D C -1.310 174.938 176.300 -0.087 0.000 1.117 255 D CA -0.333 53.654 54.000 -0.022 0.000 0.900 255 D CB 0.215 41.007 40.800 -0.014 0.000 1.039 255 D HN 0.421 nan 8.370 nan 0.000 0.516 256 I N 2.710 123.207 120.570 -0.122 0.000 2.365 256 I HA 0.268 4.474 4.170 0.060 0.000 0.291 256 I C 0.230 176.133 176.117 -0.356 0.000 1.004 256 I CA -0.482 60.607 61.300 -0.351 0.000 1.311 256 I CB 1.186 38.849 38.000 -0.562 0.000 1.401 256 I HN 0.506 nan 8.210 nan 0.000 0.491 257 Q N 6.187 125.713 119.800 -0.456 0.000 2.508 257 Q HA 0.271 4.647 4.340 0.060 0.000 0.247 257 Q C -1.521 174.244 176.000 -0.390 0.000 1.047 257 Q CA -0.622 54.992 55.803 -0.315 0.000 0.783 257 Q CB 0.707 29.254 28.738 -0.318 0.000 1.172 257 Q HN 0.480 nan 8.270 nan 0.000 0.515 258 W N 3.529 124.723 121.300 -0.177 0.000 2.223 258 W HA 0.246 4.940 4.660 0.057 0.000 0.334 258 W C 0.051 176.468 176.519 -0.171 0.000 1.334 258 W CA -0.329 56.917 57.345 -0.165 0.000 1.246 258 W CB 0.310 29.706 29.460 -0.107 0.000 1.184 258 W HN 0.447 nan 8.180 nan 0.000 0.563 259 M N 3.841 123.440 119.600 -0.000 0.000 2.142 259 M HA 0.163 4.679 4.480 0.060 0.000 0.299 259 M C -0.600 175.832 176.300 0.220 0.000 0.960 259 M CA -0.725 54.575 55.300 -0.000 0.000 0.920 259 M CB 0.910 33.270 32.600 -0.399 0.000 1.541 259 M HN 0.453 nan 8.290 nan 0.000 0.429 260 H N 4.315 123.470 119.070 0.142 0.000 2.525 260 H HA 0.714 5.304 4.556 0.056 0.000 0.339 260 H C -1.497 173.931 175.328 0.167 0.000 1.109 260 H CA -0.518 55.618 56.048 0.146 0.000 1.352 260 H CB 0.953 30.765 29.762 0.083 0.000 1.461 260 H HN 0.547 nan 8.280 nan 0.000 0.533 261 V N 3.515 123.119 119.914 -0.516 0.000 2.447 261 V HA 0.308 4.464 4.120 0.060 0.000 0.292 261 V C -2.779 173.008 176.094 -0.512 0.000 1.021 261 V CA -2.349 59.731 62.300 -0.365 0.000 0.850 261 V CB 0.997 32.782 31.823 -0.064 0.000 1.005 261 V HN 0.679 nan 8.190 nan 0.000 0.426 262 P HA 0.116 nan 4.420 nan 0.000 0.260 262 P C 1.003 178.197 177.300 -0.177 0.000 1.185 262 P CA 1.004 63.981 63.100 -0.205 0.000 0.763 262 P CB 0.387 32.038 31.700 -0.081 0.000 0.776 263 G N 3.206 111.883 108.800 -0.205 0.000 2.391 263 G HA2 -0.202 3.794 3.960 0.060 0.000 0.231 263 G HA3 -0.202 3.794 3.960 0.060 0.000 0.231 263 G C -0.015 174.674 174.900 -0.351 0.000 1.107 263 G CA 0.093 44.979 45.100 -0.357 0.000 0.863 263 G HN 0.863 nan 8.290 nan 0.000 0.482 264 H N -0.333 118.716 119.070 -0.034 0.000 2.820 264 H HA -0.280 4.280 4.556 0.006 0.000 0.295 264 H C 1.744 177.037 175.328 -0.059 0.000 1.187 264 H CA 0.263 56.285 56.048 -0.043 0.000 1.144 264 H CB -1.940 27.804 29.762 -0.030 0.000 1.354 264 H HN 0.852 nan 8.280 nan 0.000 0.395 265 S N 0.242 115.940 115.700 -0.003 0.000 2.612 265 S HA 0.217 4.723 4.470 0.060 0.000 0.236 265 S C 1.288 175.838 174.600 -0.084 0.000 1.395 265 S CA -0.095 58.066 58.200 -0.064 0.000 1.010 265 S CB 0.371 63.517 63.200 -0.090 0.000 0.829 265 S HN 0.582 nan 8.310 nan 0.000 0.491 266 G N -2.129 106.578 108.800 -0.155 0.000 2.473 266 G HA2 0.609 4.604 3.960 0.060 0.000 0.321 266 G HA3 0.609 4.604 3.960 0.060 0.000 0.321 266 G C -0.941 173.835 174.900 -0.206 0.000 1.200 266 G CA -1.251 43.692 45.100 -0.262 0.000 0.963 266 G HN 0.801 nan 8.290 nan 0.000 0.483 267 F N -0.375 119.507 119.950 -0.114 0.000 2.148 267 F HA -0.178 4.385 4.527 0.059 0.000 0.506 267 F C 1.238 176.863 175.800 -0.292 0.000 1.272 267 F CA -0.791 57.101 58.000 -0.181 0.000 1.627 267 F CB -0.314 38.574 39.000 -0.185 0.000 2.597 267 F HN 0.418 nan 8.300 nan 0.000 0.725 268 I N 3.234 123.785 120.570 -0.031 0.000 2.381 268 I HA -0.234 3.972 4.170 0.060 0.000 0.255 268 I C 2.462 178.336 176.117 -0.405 0.000 1.140 268 I CA 2.199 63.394 61.300 -0.174 0.000 1.404 268 I CB -0.755 37.172 38.000 -0.121 0.000 1.075 268 I HN 0.793 nan 8.210 nan 0.000 0.433 269 G N 0.213 108.643 108.800 -0.617 0.000 2.597 269 G HA2 -0.397 3.599 3.960 0.060 0.000 0.222 269 G HA3 -0.397 3.599 3.960 0.060 0.000 0.222 269 G C 1.489 175.786 174.900 -1.005 0.000 1.135 269 G CA 1.669 46.059 45.100 -1.183 0.000 0.759 269 G HN 0.456 nan 8.290 nan 0.000 0.595 270 N N 0.503 118.780 118.700 -0.704 0.000 2.080 270 N HA -0.015 4.761 4.740 0.060 0.000 0.189 270 N C 1.959 177.337 175.510 -0.221 0.000 1.036 270 N CA 1.318 54.207 53.050 -0.269 0.000 0.846 270 N CB -0.390 38.036 38.487 -0.102 0.000 1.015 270 N HN 0.350 nan 8.380 nan 0.000 0.423 271 E N 1.048 121.119 120.200 -0.215 0.000 2.273 271 E HA -0.193 4.193 4.350 0.060 0.000 0.198 271 E C 1.253 177.722 176.600 -0.218 0.000 1.002 271 E CA 1.166 57.467 56.400 -0.164 0.000 0.828 271 E CB -0.010 29.607 29.700 -0.138 0.000 0.747 271 E HN 0.387 nan 8.360 nan 0.000 0.491 272 E N -0.448 119.521 120.200 -0.384 0.000 2.042 272 E HA -0.047 4.339 4.350 0.060 0.000 0.189 272 E C 2.088 178.490 176.600 -0.330 0.000 0.974 272 E CA 0.834 56.931 56.400 -0.504 0.000 0.806 272 E CB -0.394 28.605 29.700 -1.168 0.000 0.769 272 E HN 0.348 nan 8.360 nan 0.000 0.451 273 A N 1.949 124.608 122.820 -0.269 0.000 1.865 273 A HA -0.259 4.097 4.320 0.060 0.000 0.217 273 A C 1.914 179.484 177.584 -0.023 0.000 1.191 273 A CA 2.145 54.163 52.037 -0.032 0.000 0.623 273 A CB -0.890 18.151 19.000 0.068 0.000 0.826 273 A HN 0.181 nan 8.150 nan 0.000 0.444 274 D N -1.257 119.119 120.400 -0.040 0.000 2.218 274 D HA -0.224 4.452 4.640 0.060 0.000 0.194 274 D C 2.073 178.363 176.300 -0.017 0.000 1.007 274 D CA 1.714 55.705 54.000 -0.015 0.000 0.879 274 D CB -0.026 40.757 40.800 -0.029 0.000 0.918 274 D HN 0.360 nan 8.370 nan 0.000 0.449 275 R N -0.616 119.856 120.500 -0.046 0.000 2.093 275 R HA 0.137 4.513 4.340 0.060 0.000 0.224 275 R C 2.167 178.466 176.300 -0.003 0.000 1.101 275 R CA 0.624 56.705 56.100 -0.033 0.000 0.979 275 R CB -0.150 30.114 30.300 -0.061 0.000 0.877 275 R HN 0.246 nan 8.270 nan 0.000 0.441 276 L N -0.489 120.741 121.223 0.011 0.000 2.109 276 L HA -0.007 4.369 4.340 0.060 0.000 0.207 276 L C 2.439 179.333 176.870 0.041 0.000 1.086 276 L CA 1.080 55.945 54.840 0.042 0.000 0.760 276 L CB -0.740 41.364 42.059 0.075 0.000 0.910 276 L HN 0.230 nan 8.230 nan 0.000 0.437 277 A N 0.965 123.808 122.820 0.038 0.000 1.859 277 A HA -0.268 4.088 4.320 0.060 0.000 0.218 277 A C 2.414 180.018 177.584 0.032 0.000 1.209 277 A CA 2.099 54.160 52.037 0.040 0.000 0.639 277 A CB -0.604 18.421 19.000 0.040 0.000 0.835 277 A HN 0.353 nan 8.150 nan 0.000 0.450 278 R N -0.490 120.024 120.500 0.024 0.000 2.096 278 R HA -0.146 4.230 4.340 0.060 0.000 0.240 278 R C 1.742 178.054 176.300 0.020 0.000 1.139 278 R CA 1.432 57.543 56.100 0.019 0.000 0.952 278 R CB -0.975 29.332 30.300 0.012 0.000 0.854 278 R HN 0.569 nan 8.270 nan 0.000 0.436 279 E N 0.360 120.573 120.200 0.022 0.000 2.153 279 E HA -0.085 4.300 4.350 0.060 0.000 0.194 279 E C 2.097 178.714 176.600 0.028 0.000 0.988 279 E CA 1.345 57.760 56.400 0.024 0.000 0.811 279 E CB -0.395 29.323 29.700 0.029 0.000 0.746 279 E HN 0.539 nan 8.360 nan 0.000 0.466 280 G N 1.289 110.109 108.800 0.033 0.000 2.434 280 G HA2 -0.218 3.778 3.960 0.060 0.000 0.214 280 G HA3 -0.218 3.778 3.960 0.060 0.000 0.214 280 G C 1.703 176.618 174.900 0.025 0.000 1.202 280 G CA 1.272 46.392 45.100 0.034 0.000 0.788 280 G HN 0.386 nan 8.290 nan 0.000 0.539 281 A N 0.424 123.258 122.820 0.023 0.000 2.204 281 A HA -0.072 4.284 4.320 0.060 0.000 0.220 281 A C 2.232 179.824 177.584 0.014 0.000 1.165 281 A CA 1.959 54.007 52.037 0.018 0.000 0.671 281 A CB -0.306 18.705 19.000 0.018 0.000 0.792 281 A HN 0.468 nan 8.150 nan 0.000 0.473 282 K N -0.413 119.997 120.400 0.016 0.000 2.137 282 K HA 0.002 4.358 4.320 0.060 0.000 0.202 282 K C 0.631 177.238 176.600 0.013 0.000 1.052 282 K CA 0.309 56.604 56.287 0.013 0.000 0.961 282 K CB -0.014 32.495 32.500 0.014 0.000 0.741 282 K HN 0.673 nan 8.250 nan 0.000 0.452 283 Q N 1.356 121.165 119.800 0.015 0.000 2.524 283 Q HA 0.021 4.397 4.340 0.060 0.000 0.246 283 Q C 0.302 176.308 176.000 0.010 0.000 1.063 283 Q CA -0.177 55.635 55.803 0.014 0.000 0.945 283 Q CB 0.714 29.462 28.738 0.017 0.000 1.292 283 Q HN 0.142 nan 8.270 nan 0.000 0.518 284 S N 0.000 115.705 115.700 0.009 0.000 2.498 284 S HA 0.000 4.506 4.470 0.060 0.000 0.327 284 S CA 0.000 58.203 58.200 0.005 0.000 1.107 284 S CB 0.000 63.203 63.200 0.005 0.000 0.593 284 S HN 0.000 nan 8.310 nan 0.000 0.517