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 3hds_1_D DATA FIRST_RESID -1 DATA SEQUENCE GRMIRILYLL VKPESMSHEQ FRKECVVHFQ MSAGMPGLHK YEVRLVAGNP DATA SEQUENCE TDTHVPYLDV GRIDAIGECW FASEEQYQVY MESDIRKAWF EHGKYFIGQL DATA SEQUENCE KPFVTEELV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 -1 G C 0.000 174.912 174.900 0.020 0.000 0.946 -1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 0 R N 0.047 120.559 120.500 0.021 0.000 2.310 0 R HA 0.465 4.801 4.340 -0.005 0.000 0.202 0 R C 0.947 177.273 176.300 0.042 0.000 0.933 0 R CA -0.134 55.983 56.100 0.028 0.000 1.054 0 R CB -0.067 30.251 30.300 0.031 0.000 0.985 0 R HN 0.323 nan 8.270 nan 0.000 0.489 1 M N 1.885 121.511 119.600 0.044 0.000 2.303 1 M HA 0.112 4.589 4.480 -0.005 0.000 0.350 1 M C -0.658 175.692 176.300 0.083 0.000 1.518 1 M CA 0.425 55.771 55.300 0.076 0.000 1.070 1 M CB 0.325 32.978 32.600 0.089 0.000 1.910 1 M HN 0.067 nan 8.290 nan 0.000 0.458 2 I N 6.055 126.709 120.570 0.140 0.000 2.359 2 I HA 0.435 4.602 4.170 -0.005 0.000 0.294 2 I C -0.166 176.034 176.117 0.138 0.000 0.987 2 I CA -0.497 60.876 61.300 0.122 0.000 1.225 2 I CB 1.185 39.266 38.000 0.134 0.000 1.366 2 I HN 0.616 nan 8.210 nan 0.000 0.466 3 R N 6.744 127.234 120.500 -0.016 0.000 2.561 3 R HA 0.715 5.052 4.340 -0.005 0.000 0.297 3 R C -1.295 174.930 176.300 -0.125 0.000 0.969 3 R CA -0.688 55.295 56.100 -0.194 0.000 0.879 3 R CB 2.386 32.421 30.300 -0.440 0.000 1.178 3 R HN 0.519 nan 8.270 nan 0.000 0.445 4 I N 3.948 124.457 120.570 -0.101 0.000 2.447 4 I HA 0.333 4.500 4.170 -0.005 0.000 0.287 4 I C -0.881 175.058 176.117 -0.297 0.000 1.023 4 I CA -0.878 60.326 61.300 -0.161 0.000 1.083 4 I CB 1.949 39.923 38.000 -0.042 0.000 1.245 4 I HN 0.350 nan 8.210 nan 0.000 0.434 5 L N 6.991 128.036 121.223 -0.296 0.000 2.317 5 L HA 0.554 4.891 4.340 -0.005 0.000 0.281 5 L C -1.509 175.219 176.870 -0.237 0.000 1.024 5 L CA -0.181 54.573 54.840 -0.144 0.000 0.810 5 L CB 1.097 43.158 42.059 0.004 0.000 1.240 5 L HN 0.365 nan 8.230 nan 0.000 0.427 6 Y N 4.731 125.103 120.300 0.119 0.000 2.376 6 Y HA 0.486 5.032 4.550 -0.006 0.000 0.340 6 Y C -0.578 175.358 175.900 0.061 0.000 0.965 6 Y CA -0.763 57.364 58.100 0.046 0.000 1.078 6 Y CB 1.599 40.083 38.460 0.041 0.000 1.193 6 Y HN 0.328 nan 8.280 nan 0.000 0.452 7 L N 5.264 126.576 121.223 0.148 0.000 2.265 7 L HA 0.458 4.795 4.340 -0.005 0.000 0.288 7 L C -0.729 176.178 176.870 0.061 0.000 1.058 7 L CA -0.422 54.487 54.840 0.115 0.000 0.809 7 L CB 0.502 42.611 42.059 0.084 0.000 1.179 7 L HN 0.476 nan 8.230 nan 0.000 0.429 8 L N 4.591 125.857 121.223 0.071 0.000 2.313 8 L HA 0.600 4.936 4.340 -0.005 0.000 0.283 8 L C -0.447 176.386 176.870 -0.062 0.000 1.013 8 L CA -0.792 54.056 54.840 0.013 0.000 0.816 8 L CB 1.992 44.125 42.059 0.123 0.000 1.236 8 L HN 0.270 nan 8.230 nan 0.000 0.419 9 V N 2.806 122.616 119.914 -0.174 0.000 2.459 9 V HA 0.312 4.429 4.120 -0.005 0.000 0.295 9 V C 0.134 175.953 176.094 -0.458 0.000 1.029 9 V CA -0.959 61.174 62.300 -0.278 0.000 0.874 9 V CB 1.763 33.470 31.823 -0.193 0.000 0.985 9 V HN 0.782 nan 8.190 nan 0.000 0.438 10 K N 4.790 124.731 120.400 -0.765 0.000 2.219 10 K HA 0.429 4.746 4.320 -0.005 0.000 0.258 10 K C -2.693 173.653 176.600 -0.424 0.000 1.008 10 K CA -1.340 54.438 56.287 -0.849 0.000 0.928 10 K CB 0.267 32.058 32.500 -1.182 0.000 0.983 10 K HN 0.320 nan 8.250 nan 0.000 0.484 11 P HA -0.002 nan 4.420 nan 0.000 0.269 11 P C 0.033 177.210 177.300 -0.206 0.000 1.209 11 P CA -0.190 62.776 63.100 -0.223 0.000 0.776 11 P CB 0.602 32.180 31.700 -0.202 0.000 0.876 12 E N 0.839 120.942 120.200 -0.163 0.000 2.338 12 E HA -0.105 4.242 4.350 -0.005 0.000 0.197 12 E C 1.440 177.973 176.600 -0.111 0.000 1.007 12 E CA 1.218 57.536 56.400 -0.136 0.000 0.849 12 E CB -0.322 29.315 29.700 -0.104 0.000 0.774 12 E HN 0.507 nan 8.360 nan 0.000 0.506 13 S N -0.690 114.948 115.700 -0.104 0.000 2.603 13 S HA 0.078 4.545 4.470 -0.005 0.000 0.220 13 S C 0.944 175.499 174.600 -0.075 0.000 0.967 13 S CA -0.022 58.132 58.200 -0.076 0.000 0.920 13 S CB 0.069 63.231 63.200 -0.064 0.000 0.773 13 S HN 0.044 nan 8.310 nan 0.000 0.529 14 M N 2.587 122.125 119.600 -0.103 0.000 2.465 14 M HA 0.430 4.907 4.480 -0.005 0.000 0.316 14 M C -0.178 176.064 176.300 -0.097 0.000 1.121 14 M CA -0.468 54.786 55.300 -0.077 0.000 0.934 14 M CB 2.186 34.745 32.600 -0.069 0.000 1.692 14 M HN 0.328 nan 8.290 nan 0.000 0.444 15 S N 1.801 117.477 115.700 -0.039 0.000 2.624 15 S HA 0.212 4.679 4.470 -0.005 0.000 0.263 15 S C 0.964 175.550 174.600 -0.023 0.000 1.287 15 S CA -0.430 57.745 58.200 -0.041 0.000 0.990 15 S CB 0.492 63.712 63.200 0.034 0.000 0.950 15 S HN 0.800 nan 8.310 nan 0.000 0.561 16 H N 0.478 119.591 119.070 0.072 0.000 2.387 16 H HA -0.087 4.466 4.556 -0.006 0.000 0.299 16 H C 2.095 177.530 175.328 0.179 0.000 1.099 16 H CA 2.184 58.310 56.048 0.130 0.000 1.315 16 H CB -0.236 29.578 29.762 0.086 0.000 1.380 16 H HN 0.861 nan 8.280 nan 0.000 0.513 17 E N 1.121 121.458 120.200 0.228 0.000 2.072 17 E HA -0.163 4.184 4.350 -0.005 0.000 0.191 17 E C 2.322 179.009 176.600 0.144 0.000 0.985 17 E CA 1.163 57.660 56.400 0.163 0.000 0.801 17 E CB -0.021 29.747 29.700 0.114 0.000 0.750 17 E HN 0.224 nan 8.360 nan 0.000 0.452 18 Q N -0.506 119.377 119.800 0.138 0.000 2.084 18 Q HA -0.118 4.218 4.340 -0.005 0.000 0.202 18 Q C 1.929 178.027 176.000 0.163 0.000 0.978 18 Q CA 1.760 57.639 55.803 0.127 0.000 0.844 18 Q CB -0.749 28.051 28.738 0.105 0.000 0.898 18 Q HN 0.430 nan 8.270 nan 0.000 0.426 19 F N 0.984 120.969 119.950 0.058 0.000 2.134 19 F HA -0.147 4.377 4.527 -0.004 0.000 0.299 19 F C 2.320 178.202 175.800 0.137 0.000 1.097 19 F CA 2.075 60.139 58.000 0.106 0.000 1.264 19 F CB -0.381 38.663 39.000 0.074 0.000 1.001 19 F HN 0.132 nan 8.300 nan 0.000 0.479 20 R N 0.858 121.394 120.500 0.061 0.000 2.081 20 R HA -0.183 4.154 4.340 -0.005 0.000 0.235 20 R C 2.180 178.431 176.300 -0.083 0.000 1.131 20 R CA 1.901 57.970 56.100 -0.051 0.000 0.960 20 R CB -0.393 29.948 30.300 0.069 0.000 0.856 20 R HN 0.283 nan 8.270 nan 0.000 0.436 21 K N 0.051 120.442 120.400 -0.014 0.000 2.103 21 K HA -0.123 4.193 4.320 -0.005 0.000 0.207 21 K C 1.991 178.558 176.600 -0.056 0.000 1.048 21 K CA 1.461 57.744 56.287 -0.007 0.000 0.930 21 K CB -0.002 32.521 32.500 0.038 0.000 0.716 21 K HN 0.243 nan 8.250 nan 0.000 0.444 22 E N 0.375 120.507 120.200 -0.114 0.000 2.208 22 E HA -0.113 4.234 4.350 -0.005 0.000 0.193 22 E C 2.108 178.348 176.600 -0.599 0.000 0.988 22 E CA 0.600 56.849 56.400 -0.252 0.000 0.828 22 E CB -0.345 29.224 29.700 -0.218 0.000 0.763 22 E HN 0.302 nan 8.360 nan 0.000 0.478 23 C N 0.404 119.395 119.300 -0.515 0.000 2.429 23 C HA -0.082 4.375 4.460 -0.005 0.000 0.277 23 C C 2.840 177.822 174.990 -0.013 0.000 1.262 23 C CA 0.422 59.265 59.018 -0.292 0.000 1.733 23 C CB -0.877 26.724 27.740 -0.231 0.000 2.010 23 C HN 0.197 nan 8.230 nan 0.000 0.483 24 V N 0.643 120.548 119.914 -0.015 0.000 2.287 24 V HA -0.210 3.907 4.120 -0.005 0.000 0.248 24 V C 2.423 178.598 176.094 0.136 0.000 1.053 24 V CA 2.144 64.499 62.300 0.092 0.000 1.027 24 V CB -0.805 31.045 31.823 0.045 0.000 0.646 24 V HN 0.454 nan 8.190 nan 0.000 0.447 25 V N -0.436 119.498 119.914 0.034 0.000 2.332 25 V HA -0.332 3.785 4.120 -0.005 0.000 0.248 25 V C 2.394 178.512 176.094 0.041 0.000 1.055 25 V CA 2.455 64.750 62.300 -0.008 0.000 1.038 25 V CB -0.939 30.832 31.823 -0.086 0.000 0.651 25 V HN 0.663 nan 8.190 nan 0.000 0.450 26 H N -1.456 117.613 119.070 -0.001 0.000 2.353 26 H HA -0.213 4.340 4.556 -0.005 0.000 0.300 26 H C 2.253 177.869 175.328 0.480 0.000 1.090 26 H CA 2.248 58.442 56.048 0.244 0.000 1.327 26 H CB -0.003 29.865 29.762 0.177 0.000 1.383 26 H HN 0.465 nan 8.280 nan 0.000 0.508 27 F N 1.826 121.994 119.950 0.364 0.000 2.102 27 F HA -0.197 4.327 4.527 -0.005 0.000 0.298 27 F C 2.605 178.500 175.800 0.159 0.000 1.105 27 F CA 1.488 59.709 58.000 0.367 0.000 1.239 27 F CB -0.313 38.853 39.000 0.277 0.000 0.991 27 F HN 0.131 nan 8.300 nan 0.000 0.474 28 Q N -0.172 119.653 119.800 0.041 0.000 2.096 28 Q HA -0.254 4.083 4.340 -0.005 0.000 0.204 28 Q C 2.293 178.162 176.000 -0.217 0.000 0.982 28 Q CA 2.248 57.977 55.803 -0.123 0.000 0.850 28 Q CB -0.328 28.409 28.738 -0.001 0.000 0.901 28 Q HN 0.491 nan 8.270 nan 0.000 0.422 29 M N 0.337 119.839 119.600 -0.164 0.000 2.202 29 M HA -0.172 4.305 4.480 -0.005 0.000 0.262 29 M C 2.297 178.298 176.300 -0.497 0.000 1.063 29 M CA 1.594 56.755 55.300 -0.232 0.000 1.097 29 M CB -0.262 32.295 32.600 -0.071 0.000 1.382 29 M HN 0.214 nan 8.290 nan 0.000 0.413 30 S N 0.231 115.561 115.700 -0.617 0.000 2.515 30 S HA 0.167 4.634 4.470 -0.005 0.000 0.231 30 S C 1.000 175.228 174.600 -0.621 0.000 0.987 30 S CA 0.115 57.752 58.200 -0.938 0.000 0.936 30 S CB -0.588 62.158 63.200 -0.757 0.000 0.766 30 S HN 0.357 nan 8.310 nan 0.000 0.528 31 A N 1.072 123.601 122.820 -0.484 0.000 2.546 31 A HA 0.490 4.807 4.320 -0.005 0.000 0.243 31 A C 1.508 178.923 177.584 -0.282 0.000 1.063 31 A CA 0.227 52.049 52.037 -0.357 0.000 0.757 31 A CB -1.193 17.633 19.000 -0.291 0.000 0.991 31 A HN 1.632 nan 8.150 nan 0.000 0.503 32 G N 1.218 109.886 108.800 -0.220 0.000 2.203 32 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.263 32 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.263 32 G C 0.249 175.048 174.900 -0.169 0.000 1.012 32 G CA 0.686 45.688 45.100 -0.163 0.000 0.749 32 G HN 1.430 nan 8.290 nan 0.000 0.512 33 M N 1.174 120.635 119.600 -0.231 0.000 2.269 33 M HA 0.437 4.914 4.480 -0.005 0.000 0.350 33 M C -1.774 174.498 176.300 -0.048 0.000 1.429 33 M CA -2.100 53.070 55.300 -0.216 0.000 1.063 33 M CB 0.121 32.504 32.600 -0.360 0.000 1.841 33 M HN -0.000 nan 8.290 nan 0.000 0.455 34 P HA 0.177 nan 4.420 nan 0.000 0.262 34 P C 0.581 177.997 177.300 0.192 0.000 1.182 34 P CA 1.196 64.329 63.100 0.054 0.000 0.761 34 P CB 0.432 32.141 31.700 0.015 0.000 0.795 35 G N 1.729 110.637 108.800 0.180 0.000 2.189 35 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.267 35 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.267 35 G C -0.074 175.021 174.900 0.324 0.000 0.975 35 G CA -0.088 45.171 45.100 0.265 0.000 0.644 35 G HN 0.559 nan 8.290 nan 0.000 0.537 36 L N 0.495 121.847 121.223 0.214 0.000 2.290 36 L HA 0.736 5.073 4.340 -0.005 0.000 0.284 36 L C 1.331 178.236 176.870 0.059 0.000 1.078 36 L CA -0.110 54.762 54.840 0.053 0.000 0.815 36 L CB 1.200 43.260 42.059 0.001 0.000 1.162 36 L HN 0.285 nan 8.230 nan 0.000 0.435 37 H N 4.042 123.090 119.070 -0.037 0.000 2.431 37 H HA 0.251 4.804 4.556 -0.005 0.000 0.295 37 H C -0.013 175.285 175.328 -0.051 0.000 1.038 37 H CA 1.264 57.308 56.048 -0.006 0.000 1.360 37 H CB 0.411 30.201 29.762 0.048 0.000 1.433 37 H HN 0.582 nan 8.280 nan 0.000 0.536 38 K N -0.728 119.647 120.400 -0.041 0.000 2.557 38 K HA 0.207 4.523 4.320 -0.005 0.000 0.261 38 K C -2.293 174.485 176.600 0.297 0.000 0.932 38 K CA -0.937 55.281 56.287 -0.115 0.000 0.829 38 K CB 1.400 33.535 32.500 -0.609 0.000 1.358 38 K HN 0.058 nan 8.250 nan 0.000 0.430 39 Y N 1.725 122.126 120.300 0.168 0.000 2.425 39 Y HA 0.472 5.019 4.550 -0.005 0.000 0.344 39 Y C -1.437 174.751 175.900 0.480 0.000 0.969 39 Y CA -0.724 57.617 58.100 0.401 0.000 1.052 39 Y CB 2.078 40.743 38.460 0.343 0.000 1.215 39 Y HN 0.749 nan 8.280 nan 0.000 0.451 40 E N 4.251 124.359 120.200 -0.153 0.000 2.292 40 E HA 0.664 5.011 4.350 -0.005 0.000 0.272 40 E C -2.200 174.167 176.600 -0.388 0.000 0.881 40 E CA -0.874 55.450 56.400 -0.128 0.000 0.754 40 E CB 2.306 32.107 29.700 0.168 0.000 1.201 40 E HN 0.534 nan 8.360 nan 0.000 0.425 41 V N 4.556 124.335 119.914 -0.224 0.000 2.760 41 V HA 0.682 4.799 4.120 -0.005 0.000 0.309 41 V C -1.464 174.612 176.094 -0.031 0.000 1.077 41 V CA -0.422 61.840 62.300 -0.063 0.000 0.910 41 V CB 1.774 33.675 31.823 0.129 0.000 1.008 41 V HN 0.751 nan 8.190 nan 0.000 0.424 42 R N 5.048 125.567 120.500 0.033 0.000 2.771 42 R HA 0.657 4.994 4.340 -0.005 0.000 0.274 42 R C -1.351 175.000 176.300 0.085 0.000 0.987 42 R CA -0.845 55.274 56.100 0.032 0.000 0.908 42 R CB 2.342 32.664 30.300 0.036 0.000 1.213 42 R HN 0.639 nan 8.270 nan 0.000 0.468 43 L N 1.339 122.609 121.223 0.080 0.000 2.399 43 L HA 0.375 4.712 4.340 -0.005 0.000 0.266 43 L C -0.052 176.880 176.870 0.104 0.000 1.114 43 L CA -0.972 53.943 54.840 0.126 0.000 0.804 43 L CB 1.189 43.319 42.059 0.118 0.000 1.146 43 L HN 0.256 nan 8.230 nan 0.000 0.451 44 V N 2.247 122.232 119.914 0.119 0.000 2.389 44 V HA 0.139 4.255 4.120 -0.005 0.000 0.264 44 V C 0.919 177.046 176.094 0.055 0.000 1.049 44 V CA 0.318 62.667 62.300 0.082 0.000 0.932 44 V CB 0.730 32.603 31.823 0.083 0.000 1.011 44 V HN 1.002 nan 8.190 nan 0.000 0.475 45 A N 4.192 127.035 122.820 0.039 0.000 2.044 45 A HA 0.617 4.933 4.320 -0.005 0.000 0.213 45 A C 1.100 178.689 177.584 0.009 0.000 1.169 45 A CA 0.787 52.835 52.037 0.018 0.000 0.724 45 A CB 0.210 19.221 19.000 0.017 0.000 0.840 45 A HN 0.928 nan 8.150 nan 0.000 0.463 46 G N -0.737 108.075 108.800 0.019 0.000 2.696 46 G HA2 0.484 4.441 3.960 -0.005 0.000 0.295 46 G HA3 0.484 4.441 3.960 -0.005 0.000 0.295 46 G C -1.439 173.479 174.900 0.030 0.000 1.398 46 G CA -0.553 44.556 45.100 0.015 0.000 0.920 46 G HN 0.049 nan 8.290 nan 0.000 0.492 47 N N 1.899 120.615 118.700 0.027 0.000 2.844 47 N HA 0.259 4.995 4.740 -0.005 0.000 0.268 47 N C -2.567 172.960 175.510 0.029 0.000 1.574 47 N CA -0.638 52.444 53.050 0.054 0.000 0.838 47 N CB 1.801 40.325 38.487 0.062 0.000 1.177 47 N HN 0.275 nan 8.380 nan 0.000 0.495 48 P HA 0.061 nan 4.420 nan 0.000 0.266 48 P C 0.907 178.178 177.300 -0.048 0.000 1.195 48 P CA 0.135 63.229 63.100 -0.010 0.000 0.768 48 P CB 0.721 32.431 31.700 0.016 0.000 0.838 49 T N -3.531 110.925 114.554 -0.164 0.000 3.043 49 T HA 0.044 4.390 4.350 -0.005 0.000 0.272 49 T C 0.100 174.663 174.700 -0.228 0.000 0.990 49 T CA -0.387 61.492 62.100 -0.368 0.000 0.897 49 T CB -0.333 68.140 68.868 -0.658 0.000 1.111 49 T HN 0.344 nan 8.240 nan 0.000 0.529 50 D N 3.171 123.486 120.400 -0.143 0.000 2.713 50 D HA 0.192 4.828 4.640 -0.005 0.000 0.229 50 D C 0.370 176.568 176.300 -0.169 0.000 1.136 50 D CA -0.351 53.558 54.000 -0.152 0.000 1.010 50 D CB -0.246 40.468 40.800 -0.143 0.000 1.084 50 D HN 0.437 nan 8.370 nan 0.000 0.495 51 T N -2.504 111.991 114.554 -0.098 0.000 2.913 51 T HA 0.153 4.500 4.350 -0.005 0.000 0.287 51 T C 0.962 175.572 174.700 -0.152 0.000 1.008 51 T CA -0.651 61.418 62.100 -0.050 0.000 1.067 51 T CB 1.348 70.266 68.868 0.085 0.000 0.996 51 T HN 0.288 nan 8.240 nan 0.000 0.513 52 H N 0.104 119.191 119.070 0.029 0.000 2.548 52 H HA 0.265 4.819 4.556 -0.003 0.000 0.265 52 H C 1.069 176.410 175.328 0.021 0.000 0.969 52 H CA 0.397 56.457 56.048 0.020 0.000 1.155 52 H CB 0.194 29.964 29.762 0.013 0.000 1.394 52 H HN 0.573 nan 8.280 nan 0.000 0.570 53 V N -1.755 118.225 119.914 0.109 0.000 3.113 53 V HA 0.513 4.630 4.120 -0.005 0.000 0.316 53 V C -2.613 173.518 176.094 0.061 0.000 1.125 53 V CA -2.890 59.452 62.300 0.070 0.000 1.026 53 V CB 1.754 33.609 31.823 0.053 0.000 1.080 53 V HN -0.220 nan 8.190 nan 0.000 0.444 54 P HA 0.087 nan 4.420 nan 0.000 0.262 54 P C -1.142 176.207 177.300 0.082 0.000 1.182 54 P CA 0.490 63.626 63.100 0.060 0.000 0.761 54 P CB -0.181 31.540 31.700 0.034 0.000 0.795 55 Y N 4.511 124.803 120.300 -0.013 0.000 2.359 55 Y HA 0.325 4.873 4.550 -0.003 0.000 0.330 55 Y C -0.404 175.492 175.900 -0.007 0.000 1.143 55 Y CA -0.583 57.510 58.100 -0.012 0.000 1.318 55 Y CB 0.433 38.882 38.460 -0.018 0.000 1.234 55 Y HN 0.222 nan 8.280 nan 0.000 0.522 56 L N 7.174 127.968 121.223 -0.715 0.000 2.265 56 L HA 0.352 4.689 4.340 -0.005 0.000 0.289 56 L C -1.067 175.288 176.870 -0.858 0.000 1.033 56 L CA -0.294 54.205 54.840 -0.569 0.000 0.814 56 L CB 0.657 42.529 42.059 -0.312 0.000 1.203 56 L HN 0.681 nan 8.230 nan 0.000 0.423 57 D N 3.449 123.563 120.400 -0.477 0.000 2.295 57 D HA 0.221 4.858 4.640 -0.005 0.000 0.248 57 D C 0.520 176.750 176.300 -0.117 0.000 1.154 57 D CA -0.022 53.849 54.000 -0.216 0.000 0.857 57 D CB 1.565 42.398 40.800 0.056 0.000 1.117 57 D HN 0.421 nan 8.370 nan 0.000 0.468 58 V N 1.621 121.488 119.914 -0.078 0.000 3.176 58 V HA 0.572 4.689 4.120 -0.005 0.000 0.332 58 V C 0.967 177.059 176.094 -0.003 0.000 1.414 58 V CA 0.380 62.661 62.300 -0.031 0.000 1.133 58 V CB -0.301 31.512 31.823 -0.017 0.000 1.088 58 V HN 0.725 nan 8.190 nan 0.000 0.473 59 G N 1.301 110.109 108.800 0.013 0.000 2.645 59 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.239 59 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.239 59 G C -0.173 174.743 174.900 0.027 0.000 1.331 59 G CA 0.128 45.239 45.100 0.019 0.000 0.890 59 G HN 0.786 nan 8.290 nan 0.000 0.572 60 R N 0.148 120.655 120.500 0.013 0.000 2.196 60 R HA 0.469 4.806 4.340 -0.005 0.000 0.340 60 R C -0.106 176.194 176.300 0.000 0.000 1.043 60 R CA -0.723 55.387 56.100 0.016 0.000 0.883 60 R CB 0.004 30.313 30.300 0.015 0.000 1.078 60 R HN 0.393 nan 8.270 nan 0.000 0.462 61 I N 4.328 124.910 120.570 0.020 0.000 2.359 61 I HA 0.123 4.290 4.170 -0.005 0.000 0.294 61 I C 0.575 176.714 176.117 0.036 0.000 0.987 61 I CA -0.316 60.996 61.300 0.019 0.000 1.225 61 I CB 1.693 39.722 38.000 0.049 0.000 1.366 61 I HN 0.632 nan 8.210 nan 0.000 0.466 62 D N 4.186 124.592 120.400 0.011 0.000 2.338 62 D HA 0.268 4.905 4.640 -0.005 0.000 0.208 62 D C 0.605 177.060 176.300 0.259 0.000 0.997 62 D CA 0.697 54.741 54.000 0.074 0.000 0.880 62 D CB 1.223 41.902 40.800 -0.202 0.000 0.980 62 D HN 0.626 nan 8.370 nan 0.000 0.509 63 A N 0.195 123.177 122.820 0.270 0.000 2.609 63 A HA 0.579 4.896 4.320 -0.005 0.000 0.291 63 A C -1.704 176.008 177.584 0.214 0.000 1.096 63 A CA -0.567 51.649 52.037 0.297 0.000 0.684 63 A CB 1.524 20.787 19.000 0.439 0.000 1.282 63 A HN -0.069 nan 8.150 nan 0.000 0.412 64 I N 1.192 121.872 120.570 0.182 0.000 2.436 64 I HA 0.588 4.754 4.170 -0.005 0.000 0.289 64 I C 0.610 176.834 176.117 0.178 0.000 1.010 64 I CA -0.254 61.149 61.300 0.172 0.000 1.098 64 I CB 1.009 39.089 38.000 0.133 0.000 1.266 64 I HN 0.849 nan 8.210 nan 0.000 0.434 65 G N 4.105 113.051 108.800 0.244 0.000 2.454 65 G HA2 0.682 4.639 3.960 -0.005 0.000 0.329 65 G HA3 0.682 4.639 3.960 -0.005 0.000 0.329 65 G C -1.221 173.882 174.900 0.338 0.000 1.177 65 G CA -0.354 44.904 45.100 0.264 0.000 0.951 65 G HN 0.604 nan 8.290 nan 0.000 0.485 66 E N -0.419 119.937 120.200 0.260 0.000 2.321 66 E HA 0.457 4.804 4.350 -0.005 0.000 0.278 66 E C -1.438 175.380 176.600 0.363 0.000 0.902 66 E CA -0.649 55.862 56.400 0.185 0.000 0.758 66 E CB 1.904 31.518 29.700 -0.144 0.000 1.213 66 E HN 0.529 nan 8.360 nan 0.000 0.426 67 C N 4.360 123.841 119.300 0.302 0.000 2.417 67 C HA 0.562 5.019 4.460 -0.005 0.000 0.324 67 C C -0.766 174.165 174.990 -0.099 0.000 1.240 67 C CA -0.583 58.603 59.018 0.280 0.000 1.632 67 C CB 0.341 28.263 27.740 0.303 0.000 2.241 67 C HN 0.619 nan 8.230 nan 0.000 0.499 68 W N 2.016 123.135 121.300 -0.302 0.000 2.632 68 W HA 0.601 5.258 4.660 -0.005 0.000 0.328 68 W C -1.218 174.976 176.519 -0.541 0.000 1.044 68 W CA -0.449 56.763 57.345 -0.222 0.000 1.225 68 W CB 1.539 31.039 29.460 0.068 0.000 1.396 68 W HN 0.533 nan 8.180 nan 0.000 0.499 69 F N 0.644 120.772 119.950 0.296 0.000 2.529 69 F HA 0.374 4.898 4.527 -0.006 0.000 0.320 69 F C 0.885 176.760 175.800 0.125 0.000 1.118 69 F CA -0.832 57.291 58.000 0.205 0.000 0.915 69 F CB 1.419 40.526 39.000 0.180 0.000 1.161 69 F HN 0.452 nan 8.300 nan 0.000 0.445 70 A N 1.676 124.628 122.820 0.220 0.000 2.119 70 A HA 0.261 4.578 4.320 -0.005 0.000 0.217 70 A C 0.671 178.310 177.584 0.091 0.000 1.153 70 A CA 1.254 53.318 52.037 0.045 0.000 0.692 70 A CB -0.411 18.585 19.000 -0.005 0.000 0.799 70 A HN 0.769 nan 8.150 nan 0.000 0.458 71 S N -2.867 112.928 115.700 0.159 0.000 2.611 71 S HA 0.354 4.821 4.470 -0.005 0.000 0.268 71 S C 0.052 174.737 174.600 0.141 0.000 1.156 71 S CA -0.146 58.125 58.200 0.119 0.000 0.817 71 S CB 0.458 63.713 63.200 0.091 0.000 1.122 71 S HN 0.185 nan 8.310 nan 0.000 0.466 72 E N 0.594 120.851 120.200 0.094 0.000 2.118 72 E HA -0.177 4.170 4.350 -0.005 0.000 0.195 72 E C 1.261 177.938 176.600 0.128 0.000 0.992 72 E CA 1.707 58.163 56.400 0.094 0.000 0.804 72 E CB -0.167 29.567 29.700 0.056 0.000 0.741 72 E HN 0.693 nan 8.360 nan 0.000 0.458 73 E N 0.471 120.734 120.200 0.104 0.000 2.072 73 E HA -0.175 4.172 4.350 -0.005 0.000 0.191 73 E C 2.100 178.768 176.600 0.113 0.000 0.985 73 E CA 0.874 57.330 56.400 0.092 0.000 0.801 73 E CB 0.018 29.761 29.700 0.072 0.000 0.750 73 E HN 0.124 nan 8.360 nan 0.000 0.452 74 Q N -0.564 119.326 119.800 0.151 0.000 2.084 74 Q HA -0.170 4.167 4.340 -0.005 0.000 0.202 74 Q C 2.084 178.216 176.000 0.220 0.000 0.978 74 Q CA 1.225 57.147 55.803 0.198 0.000 0.844 74 Q CB -0.595 28.292 28.738 0.248 0.000 0.898 74 Q HN 0.441 nan 8.270 nan 0.000 0.426 75 Y N 1.900 122.218 120.300 0.029 0.000 2.165 75 Y HA -0.237 4.310 4.550 -0.005 0.000 0.286 75 Y C 2.182 178.071 175.900 -0.020 0.000 1.155 75 Y CA 1.656 59.633 58.100 -0.205 0.000 1.164 75 Y CB 0.098 38.298 38.460 -0.434 0.000 0.978 75 Y HN 0.086 nan 8.280 nan 0.000 0.513 76 Q N -0.529 119.278 119.800 0.011 0.000 2.119 76 Q HA -0.114 4.223 4.340 -0.005 0.000 0.201 76 Q C 2.546 178.514 176.000 -0.053 0.000 0.972 76 Q CA 1.415 57.189 55.803 -0.049 0.000 0.847 76 Q CB -0.767 27.990 28.738 0.032 0.000 0.903 76 Q HN 0.460 nan 8.270 nan 0.000 0.433 77 V N 0.645 120.568 119.914 0.014 0.000 2.332 77 V HA -0.284 3.833 4.120 -0.005 0.000 0.248 77 V C 2.102 178.214 176.094 0.029 0.000 1.055 77 V CA 1.967 64.283 62.300 0.027 0.000 1.038 77 V CB -0.806 31.055 31.823 0.064 0.000 0.651 77 V HN 0.313 nan 8.190 nan 0.000 0.450 78 Y N 0.020 120.262 120.300 -0.096 0.000 2.128 78 Y HA -0.275 4.272 4.550 -0.006 0.000 0.284 78 Y C 2.528 178.292 175.900 -0.227 0.000 1.154 78 Y CA 1.918 59.956 58.100 -0.103 0.000 1.149 78 Y CB -0.199 38.260 38.460 -0.003 0.000 0.976 78 Y HN 0.116 nan 8.280 nan 0.000 0.505 79 M N 0.431 119.865 119.600 -0.277 0.000 2.213 79 M HA -0.203 4.273 4.480 -0.005 0.000 0.263 79 M C 1.905 178.050 176.300 -0.259 0.000 1.062 79 M CA 1.571 56.651 55.300 -0.368 0.000 1.105 79 M CB -1.171 31.216 32.600 -0.355 0.000 1.385 79 M HN 0.421 nan 8.290 nan 0.000 0.417 80 E N -0.207 119.891 120.200 -0.170 0.000 2.204 80 E HA -0.061 4.286 4.350 -0.005 0.000 0.194 80 E C 0.746 177.261 176.600 -0.141 0.000 0.989 80 E CA 0.327 56.653 56.400 -0.124 0.000 0.824 80 E CB 0.031 29.688 29.700 -0.072 0.000 0.756 80 E HN 0.288 nan 8.360 nan 0.000 0.477 81 S N 0.895 116.489 115.700 -0.177 0.000 2.531 81 S HA -0.030 4.437 4.470 -0.005 0.000 0.279 81 S C 0.558 175.061 174.600 -0.162 0.000 1.305 81 S CA -0.669 57.440 58.200 -0.151 0.000 1.058 81 S CB 0.752 63.860 63.200 -0.153 0.000 0.899 81 S HN 0.002 nan 8.310 nan 0.000 0.493 82 D N 3.928 124.262 120.400 -0.110 0.000 2.144 82 D HA -0.098 4.538 4.640 -0.005 0.000 0.199 82 D C 1.614 177.865 176.300 -0.082 0.000 0.984 82 D CA 0.995 54.942 54.000 -0.088 0.000 0.834 82 D CB -0.148 40.616 40.800 -0.060 0.000 0.955 82 D HN 0.628 nan 8.370 nan 0.000 0.465 83 I N 0.751 121.269 120.570 -0.087 0.000 2.439 83 I HA -0.152 4.015 4.170 -0.005 0.000 0.251 83 I C 2.154 178.236 176.117 -0.058 0.000 1.139 83 I CA 0.844 62.101 61.300 -0.071 0.000 1.438 83 I CB -0.024 37.919 38.000 -0.096 0.000 1.085 83 I HN -0.192 nan 8.210 nan 0.000 0.427 84 R N 1.050 121.463 120.500 -0.145 0.000 2.081 84 R HA -0.177 4.159 4.340 -0.005 0.000 0.235 84 R C 2.145 178.329 176.300 -0.193 0.000 1.131 84 R CA 1.639 57.621 56.100 -0.196 0.000 0.960 84 R CB -0.272 29.694 30.300 -0.557 0.000 0.856 84 R HN 0.370 nan 8.270 nan 0.000 0.436 85 K N -0.183 120.081 120.400 -0.227 0.000 2.057 85 K HA -0.080 4.237 4.320 -0.005 0.000 0.207 85 K C 2.112 178.746 176.600 0.057 0.000 1.049 85 K CA 1.539 57.738 56.287 -0.147 0.000 0.931 85 K CB -0.181 32.245 32.500 -0.124 0.000 0.714 85 K HN 0.188 nan 8.250 nan 0.000 0.440 86 A N 0.623 123.490 122.820 0.078 0.000 1.933 86 A HA -0.186 4.131 4.320 -0.005 0.000 0.218 86 A C 1.876 179.636 177.584 0.294 0.000 1.175 86 A CA 1.154 53.277 52.037 0.144 0.000 0.628 86 A CB -0.790 18.264 19.000 0.090 0.000 0.814 86 A HN 0.551 nan 8.150 nan 0.000 0.444 87 W N -0.032 121.333 121.300 0.109 0.000 2.358 87 W HA -0.155 4.502 4.660 -0.005 0.000 0.303 87 W C 1.627 178.441 176.519 0.492 0.000 1.208 87 W CA 1.556 59.033 57.345 0.220 0.000 1.274 87 W CB -0.635 28.885 29.460 0.099 0.000 1.138 87 W HN 0.309 nan 8.180 nan 0.000 0.515 88 F N 1.166 121.220 119.950 0.173 0.000 2.171 88 F HA -0.174 4.350 4.527 -0.005 0.000 0.300 88 F C 2.421 178.250 175.800 0.048 0.000 1.090 88 F CA 1.661 59.672 58.000 0.017 0.000 1.293 88 F CB -1.167 37.835 39.000 0.003 0.000 1.013 88 F HN -0.135 nan 8.300 nan 0.000 0.486 89 E N -0.758 119.614 120.200 0.286 0.000 2.085 89 E HA -0.273 4.074 4.350 -0.005 0.000 0.194 89 E C 2.118 178.853 176.600 0.224 0.000 0.994 89 E CA 1.605 58.124 56.400 0.199 0.000 0.801 89 E CB -0.795 29.005 29.700 0.167 0.000 0.743 89 E HN 0.531 nan 8.360 nan 0.000 0.453 90 H N 0.050 119.254 119.070 0.224 0.000 2.387 90 H HA -0.050 4.503 4.556 -0.005 0.000 0.299 90 H C 2.022 177.545 175.328 0.326 0.000 1.090 90 H CA 2.036 58.260 56.048 0.293 0.000 1.332 90 H CB -0.460 29.509 29.762 0.345 0.000 1.386 90 H HN 0.187 nan 8.280 nan 0.000 0.516 91 G N 0.480 109.302 108.800 0.037 0.000 2.442 91 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.219 91 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.219 91 G C 1.607 176.306 174.900 -0.335 0.000 1.141 91 G CA 0.950 45.838 45.100 -0.354 0.000 0.763 91 G HN 0.430 nan 8.290 nan 0.000 0.554 92 K N -0.868 119.452 120.400 -0.132 0.000 2.147 92 K HA -0.107 4.210 4.320 -0.005 0.000 0.205 92 K C 2.149 178.730 176.600 -0.033 0.000 1.049 92 K CA 1.160 57.395 56.287 -0.088 0.000 0.936 92 K CB -0.274 32.227 32.500 0.001 0.000 0.722 92 K HN 0.451 nan 8.250 nan 0.000 0.446 93 Y N 0.653 120.897 120.300 -0.093 0.000 2.220 93 Y HA -0.190 4.357 4.550 -0.004 0.000 0.291 93 Y C 1.599 177.492 175.900 -0.012 0.000 1.129 93 Y CA 1.248 59.324 58.100 -0.039 0.000 1.161 93 Y CB 0.027 38.491 38.460 0.005 0.000 0.997 93 Y HN 0.111 nan 8.280 nan 0.000 0.522 94 F N -1.013 118.711 119.950 -0.377 0.000 2.682 94 F HA 0.452 4.975 4.527 -0.005 0.000 0.308 94 F C -0.616 175.127 175.800 -0.096 0.000 1.093 94 F CA -0.867 56.934 58.000 -0.332 0.000 1.244 94 F CB -0.456 38.373 39.000 -0.285 0.000 1.052 94 F HN -0.212 nan 8.300 nan 0.000 0.573 95 I N 1.511 121.659 120.570 -0.702 0.000 2.354 95 I HA 0.397 4.564 4.170 -0.005 0.000 0.286 95 I C 1.303 177.206 176.117 -0.356 0.000 1.007 95 I CA -0.742 60.210 61.300 -0.581 0.000 1.167 95 I CB 1.517 39.078 38.000 -0.732 0.000 1.320 95 I HN 0.222 nan 8.210 nan 0.000 0.458 96 G N 5.120 113.745 108.800 -0.293 0.000 2.394 96 G HA2 0.006 3.963 3.960 -0.005 0.000 0.215 96 G HA3 0.006 3.963 3.960 -0.005 0.000 0.215 96 G C 0.488 175.272 174.900 -0.192 0.000 1.165 96 G CA 0.581 45.546 45.100 -0.225 0.000 0.784 96 G HN 0.603 nan 8.290 nan 0.000 0.535 97 Q N -1.333 118.347 119.800 -0.199 0.000 2.377 97 Q HA 0.658 4.995 4.340 -0.005 0.000 0.279 97 Q C -2.067 173.839 176.000 -0.156 0.000 1.049 97 Q CA -0.746 54.963 55.803 -0.157 0.000 0.825 97 Q CB 2.946 31.607 28.738 -0.129 0.000 1.401 97 Q HN 0.134 nan 8.270 nan 0.000 0.404 98 L N 1.601 122.745 121.223 -0.131 0.000 2.422 98 L HA 0.659 4.996 4.340 -0.005 0.000 0.264 98 L C -1.935 174.876 176.870 -0.098 0.000 0.984 98 L CA -0.434 54.343 54.840 -0.107 0.000 0.819 98 L CB 2.042 44.026 42.059 -0.125 0.000 1.330 98 L HN 0.491 nan 8.230 nan 0.000 0.410 99 K N 5.148 125.480 120.400 -0.113 0.000 2.535 99 K HA 0.723 5.039 4.320 -0.005 0.000 0.253 99 K C -2.892 173.477 176.600 -0.385 0.000 0.953 99 K CA -1.968 54.154 56.287 -0.275 0.000 0.863 99 K CB 1.860 34.134 32.500 -0.377 0.000 1.111 99 K HN 0.221 nan 8.250 nan 0.000 0.431 100 P HA 0.398 nan 4.420 nan 0.000 0.292 100 P C -1.204 175.721 177.300 -0.625 0.000 1.283 100 P CA -0.432 62.391 63.100 -0.462 0.000 0.835 100 P CB 0.625 32.216 31.700 -0.181 0.000 1.017 101 F N 0.688 120.481 119.950 -0.261 0.000 2.477 101 F HA 0.316 4.839 4.527 -0.006 0.000 0.335 101 F C -0.036 175.640 175.800 -0.206 0.000 1.130 101 F CA -1.024 56.868 58.000 -0.180 0.000 0.948 101 F CB 1.366 40.278 39.000 -0.147 0.000 1.154 101 F HN -0.070 nan 8.300 nan 0.000 0.439 102 V N 2.921 122.846 119.914 0.019 0.000 2.461 102 V HA 0.382 4.498 4.120 -0.005 0.000 0.275 102 V C 0.367 176.449 176.094 -0.021 0.000 1.047 102 V CA -0.477 61.803 62.300 -0.033 0.000 0.955 102 V CB 1.076 32.868 31.823 -0.051 0.000 0.988 102 V HN 0.895 nan 8.190 nan 0.000 0.471 103 T N 1.778 116.300 114.554 -0.054 0.000 2.936 103 T HA 0.691 5.038 4.350 -0.005 0.000 0.282 103 T C -0.552 174.115 174.700 -0.055 0.000 1.003 103 T CA -0.780 61.282 62.100 -0.063 0.000 1.005 103 T CB 2.253 71.063 68.868 -0.097 0.000 1.097 103 T HN 0.721 nan 8.240 nan 0.000 0.532 104 E N 0.280 120.450 120.200 -0.050 0.000 2.256 104 E HA 0.290 4.636 4.350 -0.005 0.000 0.268 104 E C -0.831 175.750 176.600 -0.032 0.000 0.877 104 E CA -0.736 55.642 56.400 -0.036 0.000 0.757 104 E CB 1.354 31.036 29.700 -0.030 0.000 1.183 104 E HN 0.583 nan 8.360 nan 0.000 0.418 105 E N 3.699 123.887 120.200 -0.019 0.000 2.373 105 E HA 0.128 4.474 4.350 -0.005 0.000 0.263 105 E C 0.454 177.048 176.600 -0.010 0.000 1.073 105 E CA 0.047 56.441 56.400 -0.010 0.000 0.894 105 E CB 1.337 31.040 29.700 0.005 0.000 1.008 105 E HN 0.604 nan 8.360 nan 0.000 0.420 106 L N 0.703 121.922 121.223 -0.008 0.000 2.717 106 L HA 0.117 4.453 4.340 -0.005 0.000 0.239 106 L C 0.557 177.426 176.870 -0.003 0.000 1.086 106 L CA 0.032 54.867 54.840 -0.008 0.000 0.897 106 L CB 0.675 42.726 42.059 -0.013 0.000 1.214 106 L HN 0.345 nan 8.230 nan 0.000 0.508 107 V N 0.000 119.915 119.914 0.002 0.000 2.409 107 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 107 V CA 0.000 62.303 62.300 0.006 0.000 1.235 107 V CB 0.000 31.826 31.823 0.006 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556