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 2f5y_1_A DATA FIRST_RESID 14 DATA SEQUENCE MRYRQITIPR GKDGFGFTIC CDSPVRVQAV DSGGPAERAG LQQLDTVLQL DATA SEQUENCE NERPVEHWKC VELAHEIRSC PSEIILLVWR MV 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 14 M HA 0.000 nan 4.480 nan 0.000 0.227 14 M C 0.000 176.020 176.300 -0.467 0.000 1.140 14 M CA 0.000 55.034 55.300 -0.444 0.000 0.988 14 M CB 0.000 32.322 32.600 -0.463 0.000 1.302 15 R N 0.033 120.296 120.500 -0.395 0.000 2.893 15 R HA 0.857 5.200 4.340 0.005 0.000 0.245 15 R C -1.434 174.751 176.300 -0.191 0.000 1.192 15 R CA -0.607 55.375 56.100 -0.196 0.000 1.077 15 R CB 1.134 31.406 30.300 -0.048 0.000 1.253 15 R HN 0.324 nan 8.270 nan 0.000 0.505 16 Y N -0.080 120.302 120.300 0.137 0.000 2.341 16 Y HA 0.533 5.085 4.550 0.004 0.000 0.337 16 Y C -0.028 175.908 175.900 0.059 0.000 1.014 16 Y CA -0.987 57.202 58.100 0.148 0.000 1.111 16 Y CB 1.568 40.111 38.460 0.138 0.000 1.194 16 Y HN 0.234 nan 8.280 nan 0.000 0.462 17 R N 2.110 122.716 120.500 0.177 0.000 2.686 17 R HA 0.300 4.642 4.340 0.005 0.000 0.286 17 R C -1.129 175.212 176.300 0.068 0.000 0.969 17 R CA -1.019 55.135 56.100 0.090 0.000 0.898 17 R CB 2.228 32.548 30.300 0.033 0.000 1.183 17 R HN 0.768 nan 8.270 nan 0.000 0.456 18 Q N 3.412 123.236 119.800 0.040 0.000 2.314 18 Q HA 0.365 4.708 4.340 0.005 0.000 0.259 18 Q C -0.814 175.183 176.000 -0.005 0.000 0.951 18 Q CA -0.471 55.340 55.803 0.013 0.000 0.909 18 Q CB 0.889 29.631 28.738 0.007 0.000 1.236 18 Q HN 0.382 nan 8.270 nan 0.000 0.444 19 I N 3.816 124.371 120.570 -0.025 0.000 2.389 19 I HA 0.277 4.450 4.170 0.005 0.000 0.288 19 I C -0.417 175.680 176.117 -0.033 0.000 0.999 19 I CA -0.477 60.801 61.300 -0.037 0.000 1.129 19 I CB 1.645 39.600 38.000 -0.075 0.000 1.288 19 I HN 0.577 nan 8.210 nan 0.000 0.444 20 T N 7.624 122.173 114.554 -0.008 0.000 2.756 20 T HA 0.621 4.973 4.350 0.005 0.000 0.290 20 T C 0.151 174.878 174.700 0.044 0.000 0.985 20 T CA -0.207 61.901 62.100 0.013 0.000 0.955 20 T CB 0.765 69.644 68.868 0.019 0.000 0.930 20 T HN 0.275 nan 8.240 nan 0.000 0.451 21 I N 6.011 126.631 120.570 0.082 0.000 2.420 21 I HA 0.324 4.496 4.170 0.005 0.000 0.282 21 I C -2.449 173.835 176.117 0.279 0.000 1.019 21 I CA -2.672 58.733 61.300 0.175 0.000 1.130 21 I CB 1.818 39.963 38.000 0.241 0.000 1.262 21 I HN 0.287 nan 8.210 nan 0.000 0.454 22 P HA 0.116 nan 4.420 nan 0.000 0.271 22 P C -0.474 176.896 177.300 0.117 0.000 1.218 22 P CA -0.546 62.654 63.100 0.167 0.000 0.780 22 P CB 0.580 32.327 31.700 0.078 0.000 0.901 23 R N 1.708 122.196 120.500 -0.020 0.000 2.489 23 R HA 0.380 4.722 4.340 0.005 0.000 0.287 23 R C 0.589 176.726 176.300 -0.272 0.000 1.053 23 R CA 0.171 55.990 56.100 -0.469 0.000 1.036 23 R CB -0.193 29.860 30.300 -0.413 0.000 0.966 23 R HN 0.678 nan 8.270 nan 0.000 0.432 24 G N 2.217 110.830 108.800 -0.312 0.000 2.702 24 G HA2 0.058 4.020 3.960 0.005 0.000 0.254 24 G HA3 0.058 4.020 3.960 0.005 0.000 0.254 24 G C 0.034 174.841 174.900 -0.156 0.000 1.380 24 G CA -0.465 44.537 45.100 -0.163 0.000 1.042 24 G HN 0.610 nan 8.290 nan 0.000 0.557 25 K N -0.971 119.370 120.400 -0.099 0.000 2.097 25 K HA -0.055 4.268 4.320 0.005 0.000 0.206 25 K C 0.477 177.024 176.600 -0.089 0.000 1.049 25 K CA 1.589 57.828 56.287 -0.079 0.000 0.933 25 K CB 0.182 32.652 32.500 -0.050 0.000 0.717 25 K HN 0.342 nan 8.250 nan 0.000 0.442 26 D N -0.288 120.053 120.400 -0.098 0.000 2.613 26 D HA 0.240 4.883 4.640 0.005 0.000 0.312 26 D C -0.046 176.180 176.300 -0.123 0.000 1.202 26 D CA 0.625 54.570 54.000 -0.091 0.000 0.825 26 D CB 0.082 40.849 40.800 -0.054 0.000 1.113 26 D HN 0.373 nan 8.370 nan 0.000 0.502 27 G N 1.035 109.700 108.800 -0.226 0.000 2.512 27 G HA2 -0.323 3.640 3.960 0.005 0.000 0.240 27 G HA3 -0.323 3.640 3.960 0.005 0.000 0.240 27 G C 0.241 174.869 174.900 -0.454 0.000 1.246 27 G CA 0.013 44.910 45.100 -0.338 0.000 0.919 27 G HN 0.301 nan 8.290 nan 0.000 0.577 28 F N 1.977 121.935 119.950 0.014 0.000 2.682 28 F HA 0.472 5.000 4.527 0.001 0.000 0.308 28 F C 1.967 177.889 175.800 0.203 0.000 1.093 28 F CA 0.987 59.064 58.000 0.128 0.000 1.244 28 F CB 0.809 39.959 39.000 0.250 0.000 1.052 28 F HN 1.783 nan 8.300 nan 0.000 0.573 29 G N 1.562 110.488 108.800 0.211 0.000 2.225 29 G HA2 -0.286 3.677 3.960 0.005 0.000 0.264 29 G HA3 -0.286 3.677 3.960 0.005 0.000 0.264 29 G C -0.233 174.842 174.900 0.292 0.000 1.060 29 G CA 0.407 45.616 45.100 0.181 0.000 0.833 29 G HN 0.472 nan 8.290 nan 0.000 0.498 30 F N -2.176 117.831 119.950 0.094 0.000 2.686 30 F HA 0.864 5.394 4.527 0.005 0.000 0.311 30 F C -0.419 175.416 175.800 0.060 0.000 1.128 30 F CA -1.108 56.932 58.000 0.066 0.000 0.946 30 F CB 0.992 40.027 39.000 0.059 0.000 1.336 30 F HN 0.101 nan 8.300 nan 0.000 0.457 31 T N 2.844 117.498 114.554 0.168 0.000 2.885 31 T HA 0.770 5.123 4.350 0.005 0.000 0.285 31 T C -0.463 174.344 174.700 0.179 0.000 1.019 31 T CA -0.539 61.595 62.100 0.056 0.000 1.010 31 T CB 1.615 70.516 68.868 0.056 0.000 1.022 31 T HN 0.750 nan 8.240 nan 0.000 0.466 32 I N -0.579 120.053 120.570 0.102 0.000 3.067 32 I HA 0.957 5.130 4.170 0.005 0.000 0.312 32 I C -0.481 175.687 176.117 0.084 0.000 1.073 32 I CA -1.078 60.304 61.300 0.136 0.000 1.016 32 I CB 1.961 40.055 38.000 0.158 0.000 1.227 32 I HN 0.823 nan 8.210 nan 0.000 0.456 33 C N 0.441 119.791 119.300 0.083 0.000 3.288 33 C HA 0.861 5.324 4.460 0.005 0.000 0.318 33 C C -0.137 174.891 174.990 0.064 0.000 1.356 33 C CA -1.080 57.976 59.018 0.063 0.000 1.359 33 C CB 0.606 28.378 27.740 0.053 0.000 1.688 33 C HN 1.439 nan 8.230 nan 0.000 0.467 34 C N 1.435 120.768 119.300 0.055 0.000 0.168 34 C HA 0.088 4.551 4.460 0.005 0.000 0.017 34 C C -0.850 174.178 174.990 0.063 0.000 0.171 34 C CA 0.289 59.340 59.018 0.055 0.000 0.499 34 C CB -1.242 26.532 27.740 0.057 0.000 3.212 34 C HN 1.093 nan 8.230 nan 0.000 1.118 35 D N 0.419 120.855 120.400 0.060 0.000 2.350 35 D HA 0.598 5.241 4.640 0.005 0.000 0.245 35 D C -0.138 176.206 176.300 0.074 0.000 1.036 35 D CA 0.261 54.302 54.000 0.068 0.000 0.848 35 D CB 1.661 42.494 40.800 0.055 0.000 1.307 35 D HN 0.847 nan 8.370 nan 0.000 0.469 36 S N 0.830 116.584 115.700 0.090 0.000 3.572 36 S HA -0.098 4.375 4.470 0.005 0.000 0.394 36 S C -2.247 172.399 174.600 0.078 0.000 0.923 36 S CA -0.236 58.022 58.200 0.098 0.000 1.291 36 S CB -1.325 61.935 63.200 0.101 0.000 0.914 36 S HN 0.422 nan 8.310 nan 0.000 0.545 37 P HA 0.618 nan 4.420 nan 0.000 0.283 37 P C -0.208 177.135 177.300 0.071 0.000 1.278 37 P CA -0.725 62.414 63.100 0.065 0.000 0.834 37 P CB 0.799 32.528 31.700 0.048 0.000 1.150 38 V N 1.061 121.016 119.914 0.069 0.000 2.686 38 V HA 0.373 4.496 4.120 0.005 0.000 0.295 38 V C 0.920 177.060 176.094 0.078 0.000 1.057 38 V CA -0.291 62.057 62.300 0.080 0.000 1.012 38 V CB 0.587 32.467 31.823 0.095 0.000 1.006 38 V HN 0.538 nan 8.190 nan 0.000 0.477 39 R N 2.040 122.590 120.500 0.082 0.000 2.803 39 R HA 0.655 4.997 4.340 0.005 0.000 0.276 39 R C -1.423 174.933 176.300 0.093 0.000 0.978 39 R CA -0.698 55.447 56.100 0.076 0.000 0.939 39 R CB 2.101 32.440 30.300 0.065 0.000 1.179 39 R HN 0.533 nan 8.270 nan 0.000 0.472 40 V N 4.646 124.607 119.914 0.078 0.000 2.470 40 V HA 0.002 4.125 4.120 0.005 0.000 0.276 40 V C 1.129 177.280 176.094 0.095 0.000 1.040 40 V CA -0.001 62.366 62.300 0.111 0.000 1.008 40 V CB 1.331 33.173 31.823 0.033 0.000 0.990 40 V HN 0.822 nan 8.190 nan 0.000 0.477 41 Q N 3.101 122.974 119.800 0.121 0.000 2.008 41 Q HA 0.203 4.546 4.340 0.005 0.000 0.196 41 Q C 0.650 176.697 176.000 0.078 0.000 0.973 41 Q CA 1.522 57.376 55.803 0.084 0.000 0.826 41 Q CB 0.433 29.218 28.738 0.078 0.000 0.894 41 Q HN 0.925 nan 8.270 nan 0.000 0.439 42 A N -1.064 121.822 122.820 0.110 0.000 2.588 42 A HA 0.648 4.971 4.320 0.005 0.000 0.290 42 A C -1.550 176.123 177.584 0.148 0.000 1.136 42 A CA -0.509 51.586 52.037 0.096 0.000 0.681 42 A CB 1.665 20.708 19.000 0.071 0.000 1.282 42 A HN -0.033 nan 8.150 nan 0.000 0.421 43 V N 1.482 121.466 119.914 0.115 0.000 2.686 43 V HA 0.387 4.510 4.120 0.005 0.000 0.306 43 V C -1.441 174.713 176.094 0.099 0.000 1.065 43 V CA -0.712 61.670 62.300 0.137 0.000 0.894 43 V CB 2.093 33.964 31.823 0.080 0.000 1.004 43 V HN 0.924 nan 8.190 nan 0.000 0.424 44 D N 2.276 122.741 120.400 0.109 0.000 2.350 44 D HA 0.182 4.824 4.640 0.005 0.000 0.249 44 D C 0.311 176.644 176.300 0.056 0.000 1.119 44 D CA 0.271 54.314 54.000 0.071 0.000 0.886 44 D CB 1.327 42.167 40.800 0.067 0.000 1.195 44 D HN 0.409 nan 8.370 nan 0.000 0.437 45 S N 0.858 116.581 115.700 0.039 0.000 2.509 45 S HA 0.356 4.828 4.470 0.005 0.000 0.287 45 S C 1.337 175.954 174.600 0.028 0.000 1.248 45 S CA 0.555 58.773 58.200 0.030 0.000 1.089 45 S CB -0.223 62.989 63.200 0.021 0.000 0.900 45 S HN 0.676 nan 8.310 nan 0.000 0.496 46 G N 3.428 112.244 108.800 0.028 0.000 2.148 46 G HA2 -0.186 3.777 3.960 0.005 0.000 0.254 46 G HA3 -0.186 3.777 3.960 0.005 0.000 0.254 46 G C 0.418 175.336 174.900 0.030 0.000 0.981 46 G CA -0.012 45.103 45.100 0.024 0.000 0.670 46 G HN 1.090 nan 8.290 nan 0.000 0.528 47 G N -0.406 108.421 108.800 0.045 0.000 2.557 47 G HA2 0.622 4.584 3.960 0.005 0.000 0.292 47 G HA3 0.622 4.584 3.960 0.005 0.000 0.292 47 G C -0.498 174.444 174.900 0.070 0.000 1.237 47 G CA -0.355 44.779 45.100 0.056 0.000 0.978 47 G HN 0.062 nan 8.290 nan 0.000 0.498 48 P HA -0.159 nan 4.420 nan 0.000 0.215 48 P C 2.076 179.452 177.300 0.127 0.000 1.157 48 P CA 2.392 65.553 63.100 0.103 0.000 0.874 48 P CB 0.143 31.917 31.700 0.123 0.000 0.790 49 A N -0.413 122.512 122.820 0.176 0.000 1.898 49 A HA -0.222 4.100 4.320 0.005 0.000 0.216 49 A C 2.350 179.960 177.584 0.043 0.000 1.181 49 A CA 1.602 53.708 52.037 0.115 0.000 0.620 49 A CB -1.237 17.864 19.000 0.169 0.000 0.819 49 A HN 0.179 nan 8.150 nan 0.000 0.442 50 E N 0.237 120.473 120.200 0.059 0.000 2.031 50 E HA -0.257 4.096 4.350 0.005 0.000 0.193 50 E C 2.268 178.880 176.600 0.020 0.000 0.994 50 E CA 1.565 57.984 56.400 0.032 0.000 0.800 50 E CB -0.157 29.566 29.700 0.038 0.000 0.752 50 E HN 0.755 nan 8.360 nan 0.000 0.447 51 R N -0.056 120.461 120.500 0.028 0.000 2.193 51 R HA 0.118 4.461 4.340 0.005 0.000 0.213 51 R C 2.151 178.461 176.300 0.017 0.000 1.055 51 R CA 0.891 57.004 56.100 0.020 0.000 0.995 51 R CB -0.276 30.037 30.300 0.022 0.000 0.893 51 R HN 0.053 nan 8.270 nan 0.000 0.459 52 A N 0.971 123.805 122.820 0.023 0.000 2.019 52 A HA 0.113 4.436 4.320 0.005 0.000 0.219 52 A C 1.913 179.493 177.584 -0.005 0.000 1.164 52 A CA 1.422 53.468 52.037 0.014 0.000 0.644 52 A CB -0.518 18.497 19.000 0.024 0.000 0.805 52 A HN 0.672 nan 8.150 nan 0.000 0.449 53 G N -2.804 105.988 108.800 -0.013 0.000 2.192 53 G HA2 -0.099 3.863 3.960 0.005 0.000 0.193 53 G HA3 -0.099 3.863 3.960 0.005 0.000 0.193 53 G C 0.046 174.918 174.900 -0.047 0.000 0.999 53 G CA 0.037 45.122 45.100 -0.024 0.000 0.659 53 G HN 0.629 nan 8.290 nan 0.000 0.503 54 L N 1.526 122.705 121.223 -0.074 0.000 2.483 54 L HA 0.588 4.931 4.340 0.005 0.000 0.275 54 L C 0.633 177.455 176.870 -0.079 0.000 1.220 54 L CA 0.970 55.736 54.840 -0.123 0.000 0.833 54 L CB 0.758 42.672 42.059 -0.242 0.000 1.102 54 L HN 0.646 nan 8.230 nan 0.000 0.490 55 Q N 2.820 122.573 119.800 -0.079 0.000 2.462 55 Q HA 0.401 4.744 4.340 0.005 0.000 0.285 55 Q C -1.558 174.420 176.000 -0.037 0.000 1.035 55 Q CA -1.071 54.706 55.803 -0.044 0.000 0.799 55 Q CB 1.222 29.937 28.738 -0.038 0.000 1.452 55 Q HN 0.671 nan 8.270 nan 0.000 0.404 56 Q N 1.817 121.610 119.800 -0.012 0.000 2.432 56 Q HA 0.070 4.413 4.340 0.005 0.000 0.264 56 Q C 0.024 176.015 176.000 -0.015 0.000 1.035 56 Q CA -0.198 55.605 55.803 0.001 0.000 0.908 56 Q CB 0.600 29.345 28.738 0.012 0.000 1.280 56 Q HN 0.728 nan 8.270 nan 0.000 0.455 57 L N -0.959 120.261 121.223 -0.005 0.000 5.060 57 L HA -0.172 4.171 4.340 0.005 0.000 0.408 57 L C -0.706 176.151 176.870 -0.022 0.000 0.917 57 L CA 1.273 56.104 54.840 -0.015 0.000 1.627 57 L CB -2.015 40.022 42.059 -0.038 0.000 1.732 57 L HN 0.862 nan 8.230 nan 0.000 0.611 58 D N 1.541 121.925 120.400 -0.027 0.000 2.487 58 D HA 0.222 4.865 4.640 0.005 0.000 0.243 58 D C 0.797 177.109 176.300 0.020 0.000 1.154 58 D CA 0.736 54.721 54.000 -0.025 0.000 0.876 58 D CB 0.664 41.432 40.800 -0.054 0.000 1.161 58 D HN 0.101 nan 8.370 nan 0.000 0.478 59 T N 1.771 116.368 114.554 0.072 0.000 2.799 59 T HA 0.333 4.686 4.350 0.005 0.000 0.286 59 T C 0.219 174.979 174.700 0.100 0.000 0.973 59 T CA -0.701 61.471 62.100 0.119 0.000 1.035 59 T CB 1.201 70.206 68.868 0.228 0.000 0.932 59 T HN -0.027 nan 8.240 nan 0.000 0.469 60 V N 5.521 125.467 119.914 0.053 0.000 2.406 60 V HA 0.253 4.375 4.120 0.005 0.000 0.272 60 V C 0.884 176.965 176.094 -0.021 0.000 1.043 60 V CA -0.232 62.071 62.300 0.006 0.000 0.915 60 V CB 0.749 32.564 31.823 -0.013 0.000 0.988 60 V HN 0.836 nan 8.190 nan 0.000 0.466 61 L N 2.834 124.042 121.223 -0.025 0.000 2.425 61 L HA 0.368 4.711 4.340 0.005 0.000 0.215 61 L C 0.824 177.625 176.870 -0.115 0.000 1.065 61 L CA 0.525 55.332 54.840 -0.053 0.000 0.842 61 L CB 0.275 42.333 42.059 -0.002 0.000 1.033 61 L HN 0.638 nan 8.230 nan 0.000 0.474 62 Q N 0.646 120.375 119.800 -0.119 0.000 2.340 62 Q HA 0.494 4.836 4.340 0.005 0.000 0.276 62 Q C -1.925 173.976 176.000 -0.165 0.000 1.048 62 Q CA -0.589 55.118 55.803 -0.159 0.000 0.832 62 Q CB 3.015 31.691 28.738 -0.104 0.000 1.373 62 Q HN 0.017 nan 8.270 nan 0.000 0.409 63 L N 4.393 125.486 121.223 -0.217 0.000 2.343 63 L HA 0.547 4.889 4.340 0.005 0.000 0.278 63 L C -0.395 176.403 176.870 -0.120 0.000 0.996 63 L CA 0.222 54.959 54.840 -0.171 0.000 0.831 63 L CB 0.985 42.918 42.059 -0.211 0.000 1.232 63 L HN 0.906 nan 8.230 nan 0.000 0.413 64 N N 2.394 121.047 118.700 -0.079 0.000 1.241 64 N HA -0.377 4.366 4.740 0.005 0.000 0.135 64 N C 1.020 176.503 175.510 -0.045 0.000 0.723 64 N CA 2.211 55.233 53.050 -0.046 0.000 0.950 64 N CB -0.744 37.729 38.487 -0.023 0.000 1.215 64 N HN 0.729 nan 8.380 nan 0.000 0.520 65 E N 1.507 121.691 120.200 -0.027 0.000 2.435 65 E HA 0.062 4.414 4.350 0.005 0.000 0.195 65 E C 0.753 177.333 176.600 -0.034 0.000 1.029 65 E CA 1.008 57.395 56.400 -0.022 0.000 0.865 65 E CB -0.263 29.437 29.700 -0.001 0.000 0.833 65 E HN 0.441 nan 8.360 nan 0.000 0.510 66 R N 1.506 121.971 120.500 -0.058 0.000 2.207 66 R HA 0.293 4.636 4.340 0.005 0.000 0.334 66 R C -2.590 173.601 176.300 -0.182 0.000 1.013 66 R CA -2.146 53.909 56.100 -0.075 0.000 0.858 66 R CB 1.527 31.801 30.300 -0.043 0.000 1.094 66 R HN 0.183 nan 8.270 nan 0.000 0.457 67 P HA -0.019 nan 4.420 nan 0.000 0.271 67 P C 0.224 177.349 177.300 -0.292 0.000 1.216 67 P CA 0.018 63.029 63.100 -0.148 0.000 0.771 67 P CB 1.088 32.760 31.700 -0.046 0.000 0.864 68 V N -0.444 119.200 119.914 -0.449 0.000 2.925 68 V HA 0.259 4.382 4.120 0.005 0.000 0.361 68 V C 1.153 177.021 176.094 -0.377 0.000 1.361 68 V CA -0.106 61.632 62.300 -0.936 0.000 1.184 68 V CB -0.321 30.747 31.823 -1.257 0.000 1.245 68 V HN 0.148 nan 8.190 nan 0.000 0.575 69 E N 1.987 122.160 120.200 -0.045 0.000 2.333 69 E HA -0.197 4.156 4.350 0.005 0.000 0.200 69 E C 1.526 178.192 176.600 0.111 0.000 1.010 69 E CA 2.285 58.709 56.400 0.040 0.000 0.841 69 E CB -0.190 29.538 29.700 0.045 0.000 0.757 69 E HN 1.155 nan 8.360 nan 0.000 0.508 70 H N -5.384 113.745 119.070 0.099 0.000 3.723 70 H HA 0.158 4.717 4.556 0.004 0.000 0.254 70 H C -0.479 175.046 175.328 0.328 0.000 1.097 70 H CA -0.603 55.546 56.048 0.168 0.000 1.170 70 H CB -0.501 29.346 29.762 0.142 0.000 1.378 70 H HN -0.078 nan 8.280 nan 0.000 0.834 71 W N 3.262 124.360 121.300 -0.336 0.000 2.375 71 W HA 0.523 5.187 4.660 0.006 0.000 0.336 71 W C 0.176 176.633 176.519 -0.103 0.000 1.160 71 W CA -0.953 56.228 57.345 -0.273 0.000 1.266 71 W CB 1.006 30.313 29.460 -0.256 0.000 1.195 71 W HN -0.017 nan 8.180 nan 0.000 0.599 72 K N 0.942 121.410 120.400 0.114 0.000 2.126 72 K HA 0.104 4.426 4.320 0.005 0.000 0.257 72 K C 1.000 177.665 176.600 0.107 0.000 1.007 72 K CA -0.551 55.781 56.287 0.074 0.000 0.928 72 K CB 1.041 33.545 32.500 0.007 0.000 1.013 72 K HN 0.551 nan 8.250 nan 0.000 0.473 73 C N 1.602 120.952 119.300 0.084 0.000 2.393 73 C HA -0.152 4.311 4.460 0.005 0.000 0.276 73 C C 2.513 177.551 174.990 0.081 0.000 1.215 73 C CA 1.062 60.132 59.018 0.087 0.000 1.743 73 C CB -0.571 27.207 27.740 0.063 0.000 2.044 73 C HN 0.649 nan 8.230 nan 0.000 0.464 74 V N 0.594 120.537 119.914 0.049 0.000 2.515 74 V HA -0.182 3.941 4.120 0.005 0.000 0.250 74 V C 2.313 178.434 176.094 0.045 0.000 1.058 74 V CA 2.243 64.567 62.300 0.039 0.000 1.064 74 V CB -0.834 30.994 31.823 0.009 0.000 0.675 74 V HN 0.617 nan 8.190 nan 0.000 0.461 75 E N 0.017 120.221 120.200 0.007 0.000 2.051 75 E HA -0.242 4.110 4.350 0.005 0.000 0.192 75 E C 2.153 178.840 176.600 0.146 0.000 0.991 75 E CA 1.416 57.780 56.400 -0.059 0.000 0.799 75 E CB -0.243 29.287 29.700 -0.284 0.000 0.748 75 E HN 0.413 nan 8.360 nan 0.000 0.449 76 L N 0.963 122.361 121.223 0.293 0.000 2.017 76 L HA -0.134 4.208 4.340 0.005 0.000 0.208 76 L C 2.249 179.250 176.870 0.220 0.000 1.073 76 L CA 1.896 56.966 54.840 0.383 0.000 0.745 76 L CB -0.572 41.660 42.059 0.288 0.000 0.894 76 L HN 0.066 nan 8.230 nan 0.000 0.432 77 A N -1.210 121.695 122.820 0.142 0.000 1.892 77 A HA -0.363 3.960 4.320 0.005 0.000 0.218 77 A C 2.275 179.912 177.584 0.089 0.000 1.188 77 A CA 2.114 54.194 52.037 0.072 0.000 0.631 77 A CB -1.201 17.825 19.000 0.043 0.000 0.822 77 A HN 0.744 nan 8.150 nan 0.000 0.447 78 H N -0.965 118.128 119.070 0.037 0.000 2.352 78 H HA -0.145 4.414 4.556 0.005 0.000 0.299 78 H C 2.044 177.406 175.328 0.056 0.000 1.097 78 H CA 2.097 58.162 56.048 0.029 0.000 1.311 78 H CB 0.012 29.773 29.762 -0.002 0.000 1.377 78 H HN 0.466 nan 8.280 nan 0.000 0.504 79 E N 0.228 120.564 120.200 0.226 0.000 2.072 79 E HA -0.056 4.297 4.350 0.005 0.000 0.190 79 E C 2.287 178.941 176.600 0.090 0.000 0.982 79 E CA 1.056 57.581 56.400 0.210 0.000 0.803 79 E CB -0.190 29.749 29.700 0.398 0.000 0.755 79 E HN 0.593 nan 8.360 nan 0.000 0.453 80 I N 0.295 120.899 120.570 0.057 0.000 2.163 80 I HA -0.313 3.860 4.170 0.005 0.000 0.243 80 I C 2.230 178.359 176.117 0.021 0.000 1.085 80 I CA 1.315 62.584 61.300 -0.053 0.000 1.347 80 I CB -0.208 37.735 38.000 -0.094 0.000 1.044 80 I HN 0.046 nan 8.210 nan 0.000 0.408 81 R N 0.086 120.609 120.500 0.038 0.000 2.241 81 R HA -0.053 4.289 4.340 0.005 0.000 0.224 81 R C 1.898 178.223 176.300 0.041 0.000 1.101 81 R CA 1.056 57.201 56.100 0.075 0.000 0.995 81 R CB -0.170 30.118 30.300 -0.020 0.000 0.870 81 R HN 0.271 nan 8.270 nan 0.000 0.463 82 S N -0.356 115.337 115.700 -0.011 0.000 2.556 82 S HA 0.078 4.550 4.470 0.005 0.000 0.216 82 S C 0.394 175.029 174.600 0.059 0.000 0.970 82 S CA -0.243 57.949 58.200 -0.013 0.000 0.912 82 S CB 0.292 63.454 63.200 -0.063 0.000 0.790 82 S HN 0.250 nan 8.310 nan 0.000 0.504 83 C N 3.692 123.059 119.300 0.112 0.000 2.514 83 C HA 0.281 4.743 4.460 0.005 0.000 0.392 83 C C -0.693 174.408 174.990 0.185 0.000 1.294 83 C CA -1.315 57.784 59.018 0.135 0.000 1.957 83 C CB 0.610 28.417 27.740 0.111 0.000 2.541 83 C HN 0.368 nan 8.230 nan 0.000 0.569 84 P HA -0.042 nan 4.420 nan 0.000 0.215 84 P C 1.102 178.465 177.300 0.104 0.000 1.157 84 P CA 1.396 64.552 63.100 0.094 0.000 0.859 84 P CB 0.236 31.973 31.700 0.062 0.000 0.786 85 S N -1.887 113.892 115.700 0.130 0.000 2.830 85 S HA 0.122 4.595 4.470 0.005 0.000 0.249 85 S C 0.417 175.120 174.600 0.171 0.000 1.084 85 S CA -0.194 58.069 58.200 0.105 0.000 0.852 85 S CB 0.414 63.657 63.200 0.071 0.000 0.802 85 S HN 0.321 nan 8.310 nan 0.000 0.481 86 E N 0.910 121.243 120.200 0.221 0.000 2.388 86 E HA 0.519 4.871 4.350 0.005 0.000 0.280 86 E C -1.378 175.323 176.600 0.169 0.000 1.019 86 E CA -1.057 55.511 56.400 0.280 0.000 0.806 86 E CB 1.167 30.963 29.700 0.160 0.000 1.246 86 E HN 0.304 nan 8.360 nan 0.000 0.443 87 I N -0.633 119.985 120.570 0.080 0.000 2.562 87 I HA 0.631 4.804 4.170 0.005 0.000 0.301 87 I C -0.732 175.362 176.117 -0.039 0.000 1.003 87 I CA -1.385 59.863 61.300 -0.087 0.000 1.127 87 I CB 1.386 39.188 38.000 -0.331 0.000 1.304 87 I HN 0.485 nan 8.210 nan 0.000 0.446 88 I N 6.109 126.651 120.570 -0.047 0.000 2.382 88 I HA 0.400 4.573 4.170 0.005 0.000 0.285 88 I C -0.633 175.444 176.117 -0.066 0.000 1.007 88 I CA -0.379 60.896 61.300 -0.041 0.000 1.142 88 I CB 1.568 39.554 38.000 -0.023 0.000 1.289 88 I HN 0.424 nan 8.210 nan 0.000 0.453 89 L N 6.485 127.661 121.223 -0.078 0.000 2.307 89 L HA 0.506 4.849 4.340 0.005 0.000 0.284 89 L C -0.599 176.238 176.870 -0.055 0.000 1.023 89 L CA -0.843 53.944 54.840 -0.088 0.000 0.810 89 L CB 1.961 43.941 42.059 -0.131 0.000 1.231 89 L HN 0.438 nan 8.230 nan 0.000 0.423 90 L N 5.157 126.357 121.223 -0.038 0.000 2.264 90 L HA 0.555 4.898 4.340 0.005 0.000 0.289 90 L C -0.220 176.676 176.870 0.043 0.000 1.044 90 L CA -0.198 54.649 54.840 0.012 0.000 0.807 90 L CB 1.456 43.524 42.059 0.014 0.000 1.192 90 L HN 0.411 nan 8.230 nan 0.000 0.425 91 V N 2.103 122.064 119.914 0.079 0.000 2.919 91 V HA 0.649 4.771 4.120 0.005 0.000 0.316 91 V C -1.370 174.846 176.094 0.203 0.000 1.077 91 V CA -0.829 61.532 62.300 0.101 0.000 0.977 91 V CB 1.739 33.574 31.823 0.020 0.000 1.039 91 V HN 0.868 nan 8.190 nan 0.000 0.441 92 W N 4.447 125.703 121.300 -0.073 0.000 2.417 92 W HA 0.817 5.479 4.660 0.003 0.000 0.315 92 W C -0.043 176.387 176.519 -0.149 0.000 1.045 92 W CA -0.812 56.418 57.345 -0.192 0.000 1.221 92 W CB 1.491 30.824 29.460 -0.211 0.000 1.309 92 W HN 0.986 nan 8.180 nan 0.000 0.453 93 R N 4.701 125.002 120.500 -0.333 0.000 2.808 93 R HA 0.748 5.091 4.340 0.005 0.000 0.272 93 R C -1.276 174.759 176.300 -0.441 0.000 0.995 93 R CA -1.197 54.707 56.100 -0.327 0.000 0.917 93 R CB 1.550 31.750 30.300 -0.167 0.000 1.217 93 R HN 0.390 nan 8.270 nan 0.000 0.471 94 M N 2.757 122.146 119.600 -0.352 0.000 2.143 94 M HA 0.300 4.782 4.480 0.005 0.000 0.348 94 M C -1.491 174.693 176.300 -0.194 0.000 1.375 94 M CA -0.120 55.002 55.300 -0.297 0.000 1.124 94 M CB 0.973 33.429 32.600 -0.240 0.000 1.669 94 M HN 0.557 nan 8.290 nan 0.000 0.469 95 V N 0.000 119.811 119.914 -0.172 0.000 2.409 95 V HA 0.000 4.123 4.120 0.005 0.000 0.244 95 V CA 0.000 62.232 62.300 -0.113 0.000 1.235 95 V CB 0.000 31.766 31.823 -0.095 0.000 1.184 95 V HN 0.000 nan 8.190 nan 0.000 0.556