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 3dd9_1_H DATA FIRST_RESID 1 DATA SEQUENCE MRHISPEELI ALHDANISXX XXXXXXXDPG RAEAIIGRVQ ARVAYEEITD DATA SEQUENCE LFEVSATYLV ATARGYIFND ANKRTALNSA LLFLRRNGVQ VFDSPELADL DATA SEQUENCE TVGAATGEIS VSSVADTLRR LYGSADPLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 R N 1.504 121.899 120.500 -0.176 0.000 2.349 2 R HA 0.750 5.090 4.340 0.001 0.000 0.299 2 R C -1.095 175.144 176.300 -0.101 0.000 1.027 2 R CA -0.248 55.789 56.100 -0.104 0.000 0.958 2 R CB 0.259 30.497 30.300 -0.104 0.000 1.047 2 R HN 0.810 nan 8.270 nan 0.000 0.468 3 H N 0.683 119.843 119.070 0.151 0.000 2.615 3 H HA 0.488 5.045 4.556 0.001 0.000 0.346 3 H C -0.258 175.168 175.328 0.164 0.000 1.200 3 H CA -0.778 55.416 56.048 0.243 0.000 1.264 3 H CB 1.806 31.662 29.762 0.156 0.000 1.699 3 H HN 0.523 nan 8.280 nan 0.000 0.567 4 I N 1.452 122.220 120.570 0.330 0.000 2.395 4 I HA 0.001 4.171 4.170 0.001 0.000 0.289 4 I C 0.681 176.878 176.117 0.133 0.000 1.023 4 I CA -0.105 61.306 61.300 0.185 0.000 1.350 4 I CB 0.971 39.069 38.000 0.163 0.000 1.409 4 I HN 0.465 nan 8.210 nan 0.000 0.507 5 S N 5.862 121.616 115.700 0.090 0.000 2.610 5 S HA 0.386 4.856 4.470 0.001 0.000 0.273 5 S C -1.896 172.728 174.600 0.040 0.000 1.274 5 S CA -1.197 57.037 58.200 0.057 0.000 1.023 5 S CB 1.318 64.546 63.200 0.047 0.000 0.962 5 S HN 0.363 nan 8.310 nan 0.000 0.523 6 P HA -0.121 nan 4.420 nan 0.000 0.216 6 P C 1.591 178.906 177.300 0.024 0.000 1.154 6 P CA 1.244 64.354 63.100 0.017 0.000 0.865 6 P CB -0.089 31.616 31.700 0.007 0.000 0.789 7 E N -0.414 119.801 120.200 0.025 0.000 2.058 7 E HA -0.234 4.116 4.350 0.001 0.000 0.194 7 E C 2.028 178.648 176.600 0.034 0.000 0.997 7 E CA 1.365 57.782 56.400 0.027 0.000 0.801 7 E CB -1.181 28.533 29.700 0.023 0.000 0.746 7 E HN 0.561 nan 8.360 nan 0.000 0.450 8 E N -0.371 119.851 120.200 0.036 0.000 2.118 8 E HA -0.185 4.166 4.350 0.001 0.000 0.195 8 E C 2.114 178.743 176.600 0.047 0.000 0.992 8 E CA 1.186 57.611 56.400 0.041 0.000 0.804 8 E CB -0.199 29.528 29.700 0.045 0.000 0.741 8 E HN 0.142 nan 8.360 nan 0.000 0.458 9 L N 0.674 121.924 121.223 0.046 0.000 2.093 9 L HA -0.116 4.224 4.340 0.001 0.000 0.208 9 L C 1.882 178.792 176.870 0.068 0.000 1.085 9 L CA 1.463 56.331 54.840 0.047 0.000 0.755 9 L CB -0.157 41.917 42.059 0.025 0.000 0.904 9 L HN 0.130 nan 8.230 nan 0.000 0.435 10 I N -0.555 120.054 120.570 0.065 0.000 2.252 10 I HA -0.242 3.929 4.170 0.001 0.000 0.245 10 I C 2.604 178.776 176.117 0.092 0.000 1.102 10 I CA 1.058 62.414 61.300 0.093 0.000 1.385 10 I CB -0.738 37.301 38.000 0.064 0.000 1.064 10 I HN 0.307 nan 8.210 nan 0.000 0.414 11 A N 0.917 123.773 122.820 0.061 0.000 1.908 11 A HA -0.205 4.115 4.320 0.001 0.000 0.218 11 A C 2.203 179.819 177.584 0.052 0.000 1.181 11 A CA 1.598 53.662 52.037 0.046 0.000 0.627 11 A CB -0.768 18.253 19.000 0.034 0.000 0.818 11 A HN 0.287 nan 8.150 nan 0.000 0.445 12 L N -0.917 120.347 121.223 0.068 0.000 1.994 12 L HA -0.164 4.176 4.340 0.001 0.000 0.208 12 L C 2.395 179.330 176.870 0.107 0.000 1.071 12 L CA 2.476 57.360 54.840 0.075 0.000 0.745 12 L CB -1.378 40.727 42.059 0.076 0.000 0.892 12 L HN 0.655 nan 8.230 nan 0.000 0.431 13 H N -0.294 118.786 119.070 0.017 0.000 2.290 13 H HA -0.162 4.395 4.556 0.001 0.000 0.298 13 H C 2.052 177.388 175.328 0.014 0.000 1.087 13 H CA 2.001 58.059 56.048 0.016 0.000 1.291 13 H CB -0.194 29.577 29.762 0.015 0.000 1.369 13 H HN 0.342 nan 8.280 nan 0.000 0.492 14 D N -0.211 120.178 120.400 -0.018 0.000 2.126 14 D HA -0.233 4.407 4.640 0.001 0.000 0.190 14 D C 2.122 178.384 176.300 -0.062 0.000 1.001 14 D CA 1.699 55.659 54.000 -0.066 0.000 0.841 14 D CB -0.257 40.539 40.800 -0.007 0.000 0.949 14 D HN 0.537 nan 8.370 nan 0.000 0.446 15 A N 1.280 124.089 122.820 -0.019 0.000 1.940 15 A HA -0.196 4.124 4.320 0.001 0.000 0.219 15 A C 1.916 179.487 177.584 -0.022 0.000 1.176 15 A CA 1.364 53.394 52.037 -0.012 0.000 0.631 15 A CB -0.431 18.574 19.000 0.009 0.000 0.814 15 A HN 0.239 nan 8.150 nan 0.000 0.446 16 N N -0.230 118.455 118.700 -0.025 0.000 2.396 16 N HA -0.015 4.725 4.740 0.001 0.000 0.180 16 N C 1.460 176.932 175.510 -0.064 0.000 1.028 16 N CA 1.048 54.086 53.050 -0.021 0.000 0.893 16 N CB -0.226 38.278 38.487 0.028 0.000 0.967 16 N HN 0.554 nan 8.380 nan 0.000 0.440 17 I N 0.716 121.206 120.570 -0.133 0.000 3.001 17 I HA -0.109 4.062 4.170 0.001 0.000 0.268 17 I C 0.671 176.743 176.117 -0.076 0.000 1.267 17 I CA 0.294 61.509 61.300 -0.141 0.000 1.472 17 I CB 0.026 37.892 38.000 -0.224 0.000 1.089 17 I HN 0.034 nan 8.210 nan 0.000 0.468 29 P HA 0.223 nan 4.420 nan 0.000 0.231 29 P C 1.453 178.800 177.300 0.079 0.000 1.168 29 P CA 0.837 63.998 63.100 0.102 0.000 0.779 29 P CB 0.216 31.958 31.700 0.069 0.000 0.844 30 G N 0.275 109.116 108.800 0.068 0.000 2.422 30 G HA2 -0.251 3.709 3.960 0.001 0.000 0.218 30 G HA3 -0.251 3.709 3.960 0.001 0.000 0.218 30 G C 1.911 176.814 174.900 0.004 0.000 1.140 30 G CA 0.997 46.118 45.100 0.035 0.000 0.775 30 G HN 0.384 nan 8.290 nan 0.000 0.545 31 R N 0.671 121.174 120.500 0.004 0.000 2.075 31 R HA 0.379 4.719 4.340 0.001 0.000 0.232 31 R C 2.852 179.047 176.300 -0.175 0.000 1.126 31 R CA 1.884 57.912 56.100 -0.120 0.000 0.963 31 R CB -1.284 28.912 30.300 -0.172 0.000 0.858 31 R HN 0.526 nan 8.270 nan 0.000 0.435 32 A N 0.544 123.338 122.820 -0.043 0.000 1.883 32 A HA -0.049 4.271 4.320 0.001 0.000 0.217 32 A C 2.570 180.156 177.584 0.004 0.000 1.186 32 A CA 2.548 54.596 52.037 0.018 0.000 0.624 32 A CB -1.053 18.036 19.000 0.147 0.000 0.822 32 A HN 0.772 nan 8.150 nan 0.000 0.444 33 E N -0.474 119.732 120.200 0.009 0.000 2.118 33 E HA -0.023 4.328 4.350 0.001 0.000 0.195 33 E C 2.232 178.820 176.600 -0.021 0.000 0.992 33 E CA 2.193 58.596 56.400 0.005 0.000 0.804 33 E CB -1.091 28.615 29.700 0.010 0.000 0.741 33 E HN 1.042 nan 8.360 nan 0.000 0.458 34 A N 0.062 122.851 122.820 -0.050 0.000 1.929 34 A HA 0.158 4.479 4.320 0.001 0.000 0.216 34 A C 2.487 180.019 177.584 -0.087 0.000 1.176 34 A CA 1.231 53.227 52.037 -0.069 0.000 0.628 34 A CB -0.236 18.713 19.000 -0.086 0.000 0.816 34 A HN 0.477 nan 8.150 nan 0.000 0.444 35 I N -0.188 120.315 120.570 -0.111 0.000 2.127 35 I HA -0.279 3.892 4.170 0.001 0.000 0.241 35 I C 2.316 178.388 176.117 -0.075 0.000 1.075 35 I CA 1.466 62.701 61.300 -0.108 0.000 1.334 35 I CB -0.252 37.677 38.000 -0.118 0.000 1.040 35 I HN 0.302 nan 8.210 nan 0.000 0.405 36 I N 0.320 120.878 120.570 -0.020 0.000 2.226 36 I HA -0.217 3.953 4.170 0.001 0.000 0.245 36 I C 2.646 178.738 176.117 -0.043 0.000 1.100 36 I CA 1.553 62.858 61.300 0.008 0.000 1.374 36 I CB -0.891 37.158 38.000 0.081 0.000 1.057 36 I HN 0.291 nan 8.210 nan 0.000 0.413 37 G N 0.351 109.130 108.800 -0.036 0.000 2.440 37 G HA2 -0.257 3.703 3.960 0.001 0.000 0.218 37 G HA3 -0.257 3.703 3.960 0.001 0.000 0.218 37 G C 1.937 176.800 174.900 -0.063 0.000 1.154 37 G CA 0.721 45.798 45.100 -0.039 0.000 0.767 37 G HN 0.171 nan 8.290 nan 0.000 0.552 38 R N -0.573 119.877 120.500 -0.084 0.000 2.073 38 R HA -0.020 4.321 4.340 0.001 0.000 0.234 38 R C 2.944 179.168 176.300 -0.126 0.000 1.134 38 R CA 1.203 57.244 56.100 -0.097 0.000 0.952 38 R CB -1.173 29.064 30.300 -0.105 0.000 0.850 38 R HN 0.357 nan 8.270 nan 0.000 0.433 39 V N 1.027 120.826 119.914 -0.192 0.000 2.237 39 V HA -0.294 3.826 4.120 0.001 0.000 0.245 39 V C 2.598 178.572 176.094 -0.199 0.000 1.046 39 V CA 2.059 64.183 62.300 -0.294 0.000 1.007 39 V CB -0.705 30.728 31.823 -0.650 0.000 0.638 39 V HN 0.489 nan 8.190 nan 0.000 0.445 40 Q N -0.228 119.483 119.800 -0.147 0.000 2.152 40 Q HA -0.261 4.079 4.340 0.001 0.000 0.206 40 Q C 2.393 178.371 176.000 -0.037 0.000 0.985 40 Q CA 1.931 57.694 55.803 -0.067 0.000 0.863 40 Q CB -0.463 28.258 28.738 -0.028 0.000 0.904 40 Q HN 0.700 nan 8.270 nan 0.000 0.422 41 A N 1.198 123.996 122.820 -0.037 0.000 1.902 41 A HA -0.229 4.092 4.320 0.001 0.000 0.217 41 A C 2.350 179.950 177.584 0.026 0.000 1.181 41 A CA 2.079 54.116 52.037 -0.001 0.000 0.623 41 A CB -0.933 18.061 19.000 -0.011 0.000 0.818 41 A HN 0.429 nan 8.150 nan 0.000 0.443 42 R N -0.726 119.763 120.500 -0.019 0.000 2.115 42 R HA 0.119 4.460 4.340 0.001 0.000 0.226 42 R C 2.180 178.498 176.300 0.030 0.000 1.100 42 R CA 1.519 57.615 56.100 -0.006 0.000 0.980 42 R CB -1.732 28.533 30.300 -0.058 0.000 0.875 42 R HN 0.387 nan 8.270 nan 0.000 0.445 43 V N 0.898 120.811 119.914 -0.001 0.000 2.343 43 V HA -0.184 3.936 4.120 0.001 0.000 0.247 43 V C 2.962 179.076 176.094 0.033 0.000 1.051 43 V CA 1.748 64.054 62.300 0.010 0.000 1.036 43 V CB -0.883 30.934 31.823 -0.010 0.000 0.654 43 V HN 0.738 nan 8.190 nan 0.000 0.451 44 A N -0.593 122.249 122.820 0.037 0.000 1.837 44 A HA -0.307 4.013 4.320 0.001 0.000 0.216 44 A C 2.135 179.755 177.584 0.059 0.000 1.210 44 A CA 2.400 54.459 52.037 0.037 0.000 0.632 44 A CB -1.103 nan 19.000 nan 0.000 0.843 44 A HN 0.534 nan 8.150 nan 0.000 0.448 45 Y N 0.938 121.226 120.300 -0.021 0.000 2.014 45 Y HA -0.251 4.299 4.550 0.001 0.000 0.272 45 Y C 2.361 178.252 175.900 -0.014 0.000 1.164 45 Y CA 2.546 60.636 58.100 -0.018 0.000 1.114 45 Y CB -0.232 38.215 38.460 -0.021 0.000 0.961 45 Y HN 0.484 nan 8.280 nan 0.000 0.489 46 E N -0.080 120.270 120.200 0.251 0.000 2.511 46 E HA 0.071 4.421 4.350 0.001 0.000 0.196 46 E C 0.557 177.200 176.600 0.073 0.000 1.066 46 E CA 0.732 57.225 56.400 0.155 0.000 0.871 46 E CB -0.315 29.451 29.700 0.109 0.000 0.863 46 E HN 0.554 nan 8.360 nan 0.000 0.520 47 E N 0.883 121.113 120.200 0.050 0.000 2.252 47 E HA -0.224 4.127 4.350 0.001 0.000 0.218 47 E C -0.113 176.502 176.600 0.026 0.000 1.253 47 E CA 0.969 57.382 56.400 0.023 0.000 0.705 47 E CB -2.844 nan 29.700 nan 0.000 1.172 47 E HN 0.366 nan 8.360 nan 0.000 0.369 48 I N 0.459 121.046 120.570 0.029 0.000 2.395 48 I HA 0.432 4.602 4.170 0.001 0.000 0.289 48 I C 1.776 177.908 176.117 0.025 0.000 1.023 48 I CA 0.655 61.973 61.300 0.029 0.000 1.350 48 I CB 1.837 39.855 38.000 0.029 0.000 1.409 48 I HN 0.459 nan 8.210 nan 0.000 0.507 49 T N 2.175 116.745 114.554 0.027 0.000 2.987 49 T HA 0.027 4.378 4.350 0.001 0.000 0.248 49 T C 0.475 175.189 174.700 0.023 0.000 0.997 49 T CA -0.106 62.007 62.100 0.021 0.000 1.013 49 T CB -0.068 68.812 68.868 0.021 0.000 1.077 49 T HN 0.653 nan 8.240 nan 0.000 0.483 50 D N 1.262 121.687 120.400 0.041 0.000 2.401 50 D HA 0.115 4.755 4.640 0.001 0.000 0.254 50 D C 1.470 177.783 176.300 0.020 0.000 1.192 50 D CA 0.009 54.047 54.000 0.063 0.000 0.885 50 D CB 0.487 41.355 40.800 0.113 0.000 1.147 50 D HN 0.250 nan 8.370 nan 0.000 0.478 51 L N 3.284 124.456 121.223 -0.084 0.000 2.081 51 L HA -0.206 4.135 4.340 0.001 0.000 0.212 51 L C 1.698 178.400 176.870 -0.280 0.000 1.080 51 L CA 0.938 55.627 54.840 -0.251 0.000 0.754 51 L CB -0.415 41.362 42.059 -0.471 0.000 0.893 51 L HN 0.589 nan 8.230 nan 0.000 0.433 52 F N -0.210 119.762 119.950 0.037 0.000 2.325 52 F HA -0.148 4.379 4.527 0.000 0.000 0.299 52 F C 2.540 178.366 175.800 0.043 0.000 1.090 52 F CA 1.005 59.028 58.000 0.037 0.000 1.392 52 F CB -0.372 38.643 39.000 0.026 0.000 1.053 52 F HN 0.025 nan 8.300 nan 0.000 0.521 53 E N 0.371 120.679 120.200 0.181 0.000 2.106 53 E HA -0.115 4.235 4.350 0.001 0.000 0.192 53 E C 2.202 178.852 176.600 0.084 0.000 0.984 53 E CA 0.924 57.393 56.400 0.114 0.000 0.806 53 E CB -0.117 29.635 29.700 0.086 0.000 0.750 53 E HN 0.146 nan 8.360 nan 0.000 0.458 54 V N -0.153 119.805 119.914 0.074 0.000 2.379 54 V HA -0.203 3.917 4.120 0.001 0.000 0.245 54 V C 2.319 178.531 176.094 0.196 0.000 1.044 54 V CA 1.682 64.037 62.300 0.092 0.000 1.036 54 V CB -0.622 31.260 31.823 0.097 0.000 0.664 54 V HN 0.276 nan 8.190 nan 0.000 0.453 55 S N 0.120 115.911 115.700 0.152 0.000 2.365 55 S HA -0.241 4.229 4.470 0.001 0.000 0.225 55 S C 2.134 176.845 174.600 0.185 0.000 1.039 55 S CA 1.831 60.131 58.200 0.166 0.000 1.033 55 S CB -0.369 62.879 63.200 0.080 0.000 0.887 55 S HN 0.630 nan 8.310 nan 0.000 0.447 56 A N 0.137 123.044 122.820 0.145 0.000 1.969 56 A HA -0.031 4.289 4.320 0.001 0.000 0.218 56 A C 2.310 179.944 177.584 0.083 0.000 1.169 56 A CA 2.062 54.166 52.037 0.112 0.000 0.635 56 A CB -1.275 17.783 19.000 0.097 0.000 0.810 56 A HN 0.590 nan 8.150 nan 0.000 0.445 57 T N -1.256 113.333 114.554 0.058 0.000 2.777 57 T HA -0.138 4.212 4.350 0.001 0.000 0.266 57 T C 1.710 176.386 174.700 -0.040 0.000 1.040 57 T CA 1.621 63.708 62.100 -0.022 0.000 1.141 57 T CB -0.461 68.352 68.868 -0.092 0.000 0.868 57 T HN 0.507 nan 8.240 nan 0.000 0.444 58 Y N 1.126 121.433 120.300 0.012 0.000 2.151 58 Y HA -0.090 4.461 4.550 0.001 0.000 0.284 58 Y C 2.258 178.173 175.900 0.024 0.000 1.166 58 Y CA 0.804 58.913 58.100 0.015 0.000 1.163 58 Y CB -0.565 37.904 38.460 0.016 0.000 0.974 58 Y HN 0.136 nan 8.280 nan 0.000 0.511 59 L N -1.163 120.171 121.223 0.185 0.000 2.027 59 L HA -0.198 4.142 4.340 0.001 0.000 0.206 59 L C 2.151 179.072 176.870 0.084 0.000 1.074 59 L CA 1.051 55.965 54.840 0.124 0.000 0.745 59 L CB -0.404 41.714 42.059 0.098 0.000 0.898 59 L HN 0.031 nan 8.230 nan 0.000 0.433 60 V N 0.025 119.972 119.914 0.055 0.000 2.307 60 V HA -0.261 3.859 4.120 0.001 0.000 0.245 60 V C 2.727 178.826 176.094 0.010 0.000 1.045 60 V CA 1.748 64.062 62.300 0.024 0.000 1.024 60 V CB -0.952 30.873 31.823 0.004 0.000 0.651 60 V HN 0.580 nan 8.190 nan 0.000 0.449 61 A N -0.504 122.313 122.820 -0.005 0.000 1.968 61 A HA -0.166 4.155 4.320 0.001 0.000 0.217 61 A C 2.368 179.946 177.584 -0.010 0.000 1.169 61 A CA 2.177 54.192 52.037 -0.037 0.000 0.638 61 A CB -0.801 18.147 19.000 -0.087 0.000 0.812 61 A HN 0.500 nan 8.150 nan 0.000 0.446 62 T N 0.276 114.870 114.554 0.067 0.000 2.821 62 T HA 0.029 4.379 4.350 0.001 0.000 0.267 62 T C 2.227 177.019 174.700 0.153 0.000 1.046 62 T CA 1.366 63.548 62.100 0.137 0.000 1.139 62 T CB -0.367 68.632 68.868 0.219 0.000 0.871 62 T HN 0.566 nan 8.240 nan 0.000 0.454 63 A N 1.892 124.773 122.820 0.102 0.000 1.902 63 A HA -0.097 4.223 4.320 0.001 0.000 0.217 63 A C 2.334 179.946 177.584 0.046 0.000 1.181 63 A CA 1.316 53.405 52.037 0.087 0.000 0.623 63 A CB -0.410 18.624 19.000 0.057 0.000 0.818 63 A HN 0.413 nan 8.150 nan 0.000 0.443 64 R N -1.027 119.472 120.500 -0.001 0.000 2.240 64 R HA 0.037 4.377 4.340 0.001 0.000 0.203 64 R C 1.909 178.148 176.300 -0.102 0.000 1.011 64 R CA 0.611 56.684 56.100 -0.044 0.000 1.007 64 R CB -0.157 30.113 30.300 -0.049 0.000 0.911 64 R HN 0.491 nan 8.270 nan 0.000 0.468 65 G N -0.983 107.730 108.800 -0.145 0.000 2.939 65 G HA2 -0.114 3.846 3.960 0.001 0.000 0.210 65 G HA3 -0.114 3.846 3.960 0.001 0.000 0.210 65 G C 0.147 174.753 174.900 -0.491 0.000 1.160 65 G CA 0.025 44.942 45.100 -0.304 0.000 0.770 65 G HN 0.200 nan 8.290 nan 0.000 0.543 66 Y N 0.731 120.918 120.300 -0.188 0.000 2.722 66 Y HA 0.468 5.018 4.550 0.001 0.000 0.314 66 Y C 0.324 176.008 175.900 -0.359 0.000 1.008 66 Y CA -1.561 56.367 58.100 -0.288 0.000 1.294 66 Y CB 0.072 38.519 38.460 -0.022 0.000 1.231 66 Y HN -0.033 nan 8.280 nan 0.000 0.558 67 I N 1.181 121.570 120.570 -0.301 0.000 2.315 67 I HA 0.262 4.432 4.170 0.001 0.000 0.291 67 I C -0.666 175.234 176.117 -0.360 0.000 1.006 67 I CA -0.209 60.972 61.300 -0.197 0.000 1.265 67 I CB 0.563 38.507 38.000 -0.094 0.000 1.387 67 I HN -0.024 nan 8.210 nan 0.000 0.475 68 F N 3.688 123.682 119.950 0.074 0.000 2.598 68 F HA 0.314 4.841 4.527 0.001 0.000 0.327 68 F C 0.781 176.610 175.800 0.049 0.000 1.057 68 F CA -0.921 57.116 58.000 0.062 0.000 0.957 68 F CB 1.048 40.089 39.000 0.068 0.000 1.278 68 F HN 0.390 nan 8.300 nan 0.000 0.484 69 N N 1.954 120.815 118.700 0.269 0.000 2.466 69 N HA 0.055 4.796 4.740 0.001 0.000 0.263 69 N C -1.470 174.124 175.510 0.142 0.000 1.178 69 N CA -0.097 53.048 53.050 0.158 0.000 0.983 69 N CB -0.239 38.319 38.487 0.119 0.000 1.331 69 N HN 0.711 nan 8.380 nan 0.000 0.500 70 D N 1.945 122.424 120.400 0.132 0.000 2.712 70 D HA 0.324 4.964 4.640 0.001 0.000 0.252 70 D C 0.958 177.312 176.300 0.088 0.000 1.123 70 D CA -0.669 53.390 54.000 0.099 0.000 1.109 70 D CB -0.014 40.850 40.800 0.107 0.000 1.313 70 D HN 0.153 nan 8.370 nan 0.000 0.629 71 A N -0.275 122.589 122.820 0.074 0.000 1.940 71 A HA -0.212 4.108 4.320 0.001 0.000 0.219 71 A C 1.741 179.434 177.584 0.183 0.000 1.176 71 A CA 1.527 53.610 52.037 0.075 0.000 0.631 71 A CB -0.975 18.013 19.000 -0.020 0.000 0.814 71 A HN 0.538 nan 8.150 nan 0.000 0.446 72 N N -0.094 118.728 118.700 0.204 0.000 2.080 72 N HA -0.164 4.577 4.740 0.001 0.000 0.189 72 N C 1.760 177.337 175.510 0.111 0.000 1.036 72 N CA 1.683 54.849 53.050 0.193 0.000 0.846 72 N CB -0.425 38.149 38.487 0.144 0.000 1.015 72 N HN 0.661 nan 8.380 nan 0.000 0.423 73 K N 1.288 121.747 120.400 0.099 0.000 2.057 73 K HA -0.130 4.191 4.320 0.001 0.000 0.207 73 K C 2.470 179.112 176.600 0.069 0.000 1.049 73 K CA 1.609 57.940 56.287 0.074 0.000 0.931 73 K CB 0.022 32.568 32.500 0.077 0.000 0.714 73 K HN 0.121 nan 8.250 nan 0.000 0.440 74 R N 0.490 121.038 120.500 0.081 0.000 2.091 74 R HA -0.108 4.232 4.340 0.001 0.000 0.238 74 R C 2.238 178.583 176.300 0.074 0.000 1.136 74 R CA 2.308 58.451 56.100 0.072 0.000 0.959 74 R CB -1.896 28.445 30.300 0.069 0.000 0.856 74 R HN 0.411 nan 8.270 nan 0.000 0.437 75 T N 0.269 114.883 114.554 0.101 0.000 2.867 75 T HA 0.042 4.392 4.350 0.001 0.000 0.268 75 T C 2.388 177.116 174.700 0.047 0.000 1.057 75 T CA 1.277 63.435 62.100 0.097 0.000 1.136 75 T CB -0.387 68.574 68.868 0.155 0.000 0.874 75 T HN 0.679 nan 8.240 nan 0.000 0.466 76 A N 0.975 123.816 122.820 0.034 0.000 1.930 76 A HA 0.048 4.368 4.320 0.001 0.000 0.217 76 A C 2.202 179.801 177.584 0.024 0.000 1.175 76 A CA 1.092 53.138 52.037 0.016 0.000 0.627 76 A CB -0.612 18.394 19.000 0.011 0.000 0.815 76 A HN 0.409 nan 8.150 nan 0.000 0.443 77 L N -0.050 121.194 121.223 0.034 0.000 2.095 77 L HA -0.031 4.309 4.340 0.001 0.000 0.204 77 L C 1.818 178.709 176.870 0.035 0.000 1.080 77 L CA 1.728 56.589 54.840 0.035 0.000 0.759 77 L CB -0.650 41.433 42.059 0.039 0.000 0.914 77 L HN 0.273 nan 8.230 nan 0.000 0.439 78 N N -0.153 118.569 118.700 0.038 0.000 2.060 78 N HA -0.240 4.500 4.740 0.001 0.000 0.195 78 N C 2.090 177.625 175.510 0.041 0.000 1.028 78 N CA 1.805 54.876 53.050 0.036 0.000 0.861 78 N CB -0.673 37.841 38.487 0.045 0.000 1.029 78 N HN 0.623 nan 8.380 nan 0.000 0.428 79 S N 0.085 115.812 115.700 0.045 0.000 2.368 79 S HA 0.018 4.489 4.470 0.001 0.000 0.224 79 S C 2.098 176.747 174.600 0.081 0.000 1.029 79 S CA 1.220 59.454 58.200 0.057 0.000 0.988 79 S CB -0.465 62.757 63.200 0.036 0.000 0.838 79 S HN 0.345 nan 8.310 nan 0.000 0.462 80 A N 1.321 124.176 122.820 0.059 0.000 1.930 80 A HA 0.176 4.497 4.320 0.001 0.000 0.217 80 A C 2.210 179.855 177.584 0.102 0.000 1.175 80 A CA 1.360 53.442 52.037 0.076 0.000 0.627 80 A CB -0.716 18.312 19.000 0.045 0.000 0.815 80 A HN 0.486 nan 8.150 nan 0.000 0.443 81 L N -1.068 120.180 121.223 0.042 0.000 2.131 81 L HA -0.011 4.329 4.340 0.001 0.000 0.206 81 L C 2.299 179.153 176.870 -0.026 0.000 1.087 81 L CA 1.246 56.068 54.840 -0.031 0.000 0.767 81 L CB -0.953 41.064 42.059 -0.070 0.000 0.917 81 L HN 0.440 nan 8.230 nan 0.000 0.441 82 L N -1.188 120.048 121.223 0.021 0.000 2.017 82 L HA -0.225 4.115 4.340 0.001 0.000 0.208 82 L C 2.417 179.300 176.870 0.021 0.000 1.073 82 L CA 1.645 56.493 54.840 0.014 0.000 0.745 82 L CB -0.882 41.200 42.059 0.038 0.000 0.894 82 L HN 0.236 nan 8.230 nan 0.000 0.432 83 F N -0.218 119.706 119.950 -0.042 0.000 2.065 83 F HA -0.294 4.233 4.527 0.000 0.000 0.298 83 F C 2.125 177.883 175.800 -0.071 0.000 1.112 83 F CA 2.128 60.097 58.000 -0.051 0.000 1.212 83 F CB -0.463 38.514 39.000 -0.037 0.000 0.975 83 F HN 0.083 nan 8.300 nan 0.000 0.476 84 L N -0.127 121.070 121.223 -0.044 0.000 1.989 84 L HA -0.262 4.078 4.340 0.001 0.000 0.211 84 L C 2.729 179.462 176.870 -0.229 0.000 1.071 84 L CA 1.931 56.682 54.840 -0.148 0.000 0.749 84 L CB -0.751 41.267 42.059 -0.068 0.000 0.890 84 L HN 0.100 nan 8.230 nan 0.000 0.431 85 R N 0.093 120.483 120.500 -0.184 0.000 2.103 85 R HA -0.218 4.122 4.340 0.001 0.000 0.242 85 R C 2.465 178.661 176.300 -0.174 0.000 1.142 85 R CA 1.664 57.669 56.100 -0.159 0.000 0.960 85 R CB -0.199 30.029 30.300 -0.119 0.000 0.858 85 R HN 0.175 nan 8.270 nan 0.000 0.439 86 R N -0.158 120.212 120.500 -0.218 0.000 2.189 86 R HA -0.011 4.330 4.340 0.001 0.000 0.223 86 R C 0.347 176.476 176.300 -0.285 0.000 1.092 86 R CA 1.106 57.071 56.100 -0.225 0.000 0.989 86 R CB 0.093 30.256 30.300 -0.229 0.000 0.876 86 R HN 0.339 nan 8.270 nan 0.000 0.457 87 N N -0.703 117.771 118.700 -0.377 0.000 2.328 87 N HA 0.086 4.827 4.740 0.001 0.000 0.247 87 N C 0.127 175.517 175.510 -0.199 0.000 1.165 87 N CA 0.699 53.550 53.050 -0.332 0.000 0.873 87 N CB 1.706 39.890 38.487 -0.505 0.000 1.125 87 N HN 0.334 nan 8.380 nan 0.000 0.513 88 G N 0.123 108.831 108.800 -0.154 0.000 2.157 88 G HA2 -0.263 3.698 3.960 0.001 0.000 0.248 88 G HA3 -0.263 3.698 3.960 0.001 0.000 0.248 88 G C 0.048 174.903 174.900 -0.075 0.000 0.979 88 G CA -0.062 44.980 45.100 -0.096 0.000 0.650 88 G HN 0.201 nan 8.290 nan 0.000 0.529 89 V N 0.819 120.676 119.914 -0.096 0.000 2.509 89 V HA 0.466 4.586 4.120 0.001 0.000 0.284 89 V C 0.743 176.782 176.094 -0.093 0.000 1.047 89 V CA -0.279 61.979 62.300 -0.070 0.000 0.952 89 V CB 1.682 33.465 31.823 -0.066 0.000 0.988 89 V HN 0.427 nan 8.190 nan 0.000 0.469 90 Q N 2.224 122.000 119.800 -0.040 0.000 2.261 90 Q HA 0.627 4.968 4.340 0.001 0.000 0.252 90 Q C -0.974 174.953 176.000 -0.122 0.000 0.915 90 Q CA -0.074 55.714 55.803 -0.025 0.000 0.915 90 Q CB 1.902 30.682 28.738 0.069 0.000 1.204 90 Q HN 0.584 nan 8.270 nan 0.000 0.421 91 V N 4.231 124.031 119.914 -0.189 0.000 2.925 91 V HA 0.699 4.820 4.120 0.001 0.000 0.311 91 V C -1.276 174.722 176.094 -0.161 0.000 1.104 91 V CA -0.570 61.377 62.300 -0.588 0.000 0.954 91 V CB 1.569 33.021 31.823 -0.618 0.000 1.022 91 V HN 0.749 nan 8.190 nan 0.000 0.427 92 F N 0.595 120.494 119.950 -0.085 0.000 2.741 92 F HA 0.665 5.192 4.527 0.000 0.000 0.313 92 F C -0.878 175.010 175.800 0.147 0.000 1.153 92 F CA -1.156 56.884 58.000 0.066 0.000 0.931 92 F CB 1.065 40.130 39.000 0.108 0.000 1.335 92 F HN 0.381 nan 8.300 nan 0.000 0.460 93 D N 1.235 121.856 120.400 0.367 0.000 2.382 93 D HA 0.393 5.034 4.640 0.001 0.000 0.245 93 D C -0.924 175.579 176.300 0.338 0.000 1.120 93 D CA 0.652 54.803 54.000 0.252 0.000 0.890 93 D CB 1.564 42.465 40.800 0.169 0.000 1.201 93 D HN 0.733 nan 8.370 nan 0.000 0.433 94 S N 2.868 118.685 115.700 0.196 0.000 2.571 94 S HA 0.445 4.916 4.470 0.001 0.000 0.284 94 S C -2.039 172.616 174.600 0.091 0.000 1.128 94 S CA -1.361 56.936 58.200 0.162 0.000 0.970 94 S CB 1.679 64.931 63.200 0.087 0.000 1.039 94 S HN 0.145 nan 8.310 nan 0.000 0.485 95 P HA -0.118 nan 4.420 nan 0.000 0.218 95 P C 0.637 177.956 177.300 0.032 0.000 1.146 95 P CA 1.259 64.389 63.100 0.050 0.000 0.820 95 P CB 0.123 31.848 31.700 0.042 0.000 0.778 96 E N -1.091 119.122 120.200 0.022 0.000 2.347 96 E HA -0.044 4.306 4.350 0.001 0.000 0.196 96 E C 1.833 178.433 176.600 0.001 0.000 1.008 96 E CA 0.325 56.725 56.400 0.001 0.000 0.852 96 E CB -0.438 29.250 29.700 -0.020 0.000 0.783 96 E HN 0.291 nan 8.360 nan 0.000 0.505 97 L N 0.392 121.624 121.223 0.015 0.000 2.093 97 L HA -0.138 4.203 4.340 0.001 0.000 0.208 97 L C 2.560 179.443 176.870 0.022 0.000 1.085 97 L CA 0.823 55.677 54.840 0.023 0.000 0.755 97 L CB -0.516 41.570 42.059 0.045 0.000 0.904 97 L HN 0.160 nan 8.230 nan 0.000 0.435 98 A N 0.372 123.207 122.820 0.025 0.000 1.851 98 A HA -0.251 4.069 4.320 0.001 0.000 0.216 98 A C 1.965 179.555 177.584 0.010 0.000 1.195 98 A CA 2.189 54.240 52.037 0.023 0.000 0.622 98 A CB -0.613 18.404 19.000 0.028 0.000 0.831 98 A HN 0.337 nan 8.150 nan 0.000 0.444 99 D N -0.632 119.770 120.400 0.003 0.000 2.144 99 D HA -0.099 4.541 4.640 0.001 0.000 0.200 99 D C 1.839 178.133 176.300 -0.010 0.000 0.978 99 D CA 1.038 55.033 54.000 -0.008 0.000 0.833 99 D CB -0.430 40.363 40.800 -0.012 0.000 0.961 99 D HN 0.292 nan 8.370 nan 0.000 0.470 100 L N 0.891 122.110 121.223 -0.007 0.000 2.013 100 L HA -0.191 4.150 4.340 0.001 0.000 0.212 100 L C 2.204 179.071 176.870 -0.005 0.000 1.073 100 L CA 1.729 56.563 54.840 -0.009 0.000 0.753 100 L CB -0.880 41.175 42.059 -0.008 0.000 0.890 100 L HN -0.020 nan 8.230 nan 0.000 0.432 101 T N -1.436 113.119 114.554 0.002 0.000 2.746 101 T HA -0.160 4.190 4.350 0.001 0.000 0.267 101 T C 1.938 176.637 174.700 -0.002 0.000 1.039 101 T CA 1.582 63.685 62.100 0.005 0.000 1.142 101 T CB -0.356 68.522 68.868 0.015 0.000 0.866 101 T HN 0.200 nan 8.240 nan 0.000 0.444 102 V N 1.454 121.363 119.914 -0.008 0.000 2.307 102 V HA -0.083 4.037 4.120 0.001 0.000 0.245 102 V C 2.921 179.002 176.094 -0.021 0.000 1.045 102 V CA 1.971 64.260 62.300 -0.018 0.000 1.024 102 V CB -1.397 30.408 31.823 -0.029 0.000 0.651 102 V HN 0.585 nan 8.190 nan 0.000 0.449 103 G N -0.494 108.292 108.800 -0.022 0.000 2.462 103 G HA2 -0.200 3.761 3.960 0.001 0.000 0.220 103 G HA3 -0.200 3.761 3.960 0.001 0.000 0.220 103 G C 1.705 176.594 174.900 -0.019 0.000 1.121 103 G CA 1.107 46.194 45.100 -0.023 0.000 0.758 103 G HN 0.615 nan 8.290 nan 0.000 0.559 104 A N 1.091 123.902 122.820 -0.015 0.000 1.897 104 A HA 0.372 4.693 4.320 0.001 0.000 0.215 104 A C 2.807 180.382 177.584 -0.015 0.000 1.181 104 A CA 1.998 54.027 52.037 -0.014 0.000 0.620 104 A CB -0.730 18.264 19.000 -0.011 0.000 0.821 104 A HN 0.716 nan 8.150 nan 0.000 0.443 105 A N -0.335 122.478 122.820 -0.013 0.000 1.933 105 A HA -0.076 4.244 4.320 0.001 0.000 0.218 105 A C 2.333 179.909 177.584 -0.013 0.000 1.175 105 A CA 2.379 54.409 52.037 -0.011 0.000 0.628 105 A CB -1.103 17.893 19.000 -0.006 0.000 0.814 105 A HN 0.776 nan 8.150 nan 0.000 0.444 106 T N -5.035 109.508 114.554 -0.017 0.000 3.065 106 T HA 0.399 4.750 4.350 0.001 0.000 0.252 106 T C 1.418 176.106 174.700 -0.020 0.000 1.099 106 T CA 1.108 63.197 62.100 -0.019 0.000 1.063 106 T CB 0.179 69.031 68.868 -0.027 0.000 0.948 106 T HN 1.695 nan 8.240 nan 0.000 0.506 107 G N 1.325 110.113 108.800 -0.020 0.000 2.176 107 G HA2 -0.278 3.683 3.960 0.001 0.000 0.253 107 G HA3 -0.278 3.683 3.960 0.001 0.000 0.253 107 G C 0.629 175.515 174.900 -0.023 0.000 0.979 107 G CA 0.413 45.501 45.100 -0.020 0.000 0.641 107 G HN 0.567 nan 8.290 nan 0.000 0.530 108 E N -0.583 119.601 120.200 -0.026 0.000 2.208 108 E HA 0.161 4.512 4.350 0.001 0.000 0.193 108 E C 0.894 177.478 176.600 -0.027 0.000 0.988 108 E CA 0.628 57.011 56.400 -0.029 0.000 0.828 108 E CB 0.220 29.900 29.700 -0.034 0.000 0.763 108 E HN 0.658 nan 8.360 nan 0.000 0.478 109 I N 1.380 121.936 120.570 -0.024 0.000 2.389 109 I HA 0.084 4.255 4.170 0.001 0.000 0.288 109 I C 0.215 176.320 176.117 -0.020 0.000 0.999 109 I CA -0.793 60.494 61.300 -0.022 0.000 1.129 109 I CB 1.793 39.780 38.000 -0.021 0.000 1.288 109 I HN -0.066 nan 8.210 nan 0.000 0.444 110 S N 4.644 120.333 115.700 -0.018 0.000 2.600 110 S HA 0.200 4.671 4.470 0.001 0.000 0.265 110 S C 1.332 175.923 174.600 -0.016 0.000 1.325 110 S CA -0.829 57.360 58.200 -0.017 0.000 1.002 110 S CB 1.467 64.657 63.200 -0.016 0.000 0.921 110 S HN 0.393 nan 8.310 nan 0.000 0.554 111 V N 2.092 121.996 119.914 -0.017 0.000 2.250 111 V HA -0.234 3.887 4.120 0.001 0.000 0.250 111 V C 2.821 178.907 176.094 -0.014 0.000 1.060 111 V CA 2.615 64.905 62.300 -0.017 0.000 1.030 111 V CB -1.703 30.108 31.823 -0.019 0.000 0.643 111 V HN 0.966 nan 8.190 nan 0.000 0.445 112 S N -0.366 115.327 115.700 -0.012 0.000 2.359 112 S HA -0.223 4.248 4.470 0.001 0.000 0.224 112 S C 2.212 176.806 174.600 -0.009 0.000 1.035 112 S CA 1.772 59.966 58.200 -0.009 0.000 1.018 112 S CB -0.452 62.743 63.200 -0.008 0.000 0.876 112 S HN 0.564 nan 8.310 nan 0.000 0.448 113 S N 0.786 116.479 115.700 -0.012 0.000 2.383 113 S HA -0.084 4.386 4.470 0.001 0.000 0.229 113 S C 1.963 176.554 174.600 -0.015 0.000 1.030 113 S CA 1.006 59.197 58.200 -0.014 0.000 1.002 113 S CB -0.369 62.821 63.200 -0.016 0.000 0.829 113 S HN 0.332 nan 8.310 nan 0.000 0.467 114 V N 1.727 121.633 119.914 -0.014 0.000 2.295 114 V HA -0.187 3.933 4.120 0.001 0.000 0.246 114 V C 2.631 178.721 176.094 -0.007 0.000 1.049 114 V CA 1.711 64.004 62.300 -0.012 0.000 1.024 114 V CB -1.246 30.571 31.823 -0.010 0.000 0.648 114 V HN 0.541 nan 8.190 nan 0.000 0.447 115 A N -0.426 122.393 122.820 -0.003 0.000 1.940 115 A HA -0.286 4.034 4.320 0.001 0.000 0.219 115 A C 2.072 179.658 177.584 0.003 0.000 1.176 115 A CA 2.107 54.148 52.037 0.007 0.000 0.631 115 A CB -0.606 18.398 19.000 0.007 0.000 0.814 115 A HN 0.563 nan 8.150 nan 0.000 0.446 116 D N -0.764 119.632 120.400 -0.007 0.000 2.097 116 D HA -0.092 4.548 4.640 0.001 0.000 0.197 116 D C 2.038 178.321 176.300 -0.030 0.000 0.984 116 D CA 1.872 55.864 54.000 -0.013 0.000 0.826 116 D CB -0.399 40.393 40.800 -0.014 0.000 0.973 116 D HN 0.396 nan 8.370 nan 0.000 0.460 117 T N 1.662 116.194 114.554 -0.038 0.000 2.684 117 T HA -0.134 4.217 4.350 0.001 0.000 0.267 117 T C 2.261 176.896 174.700 -0.109 0.000 1.036 117 T CA 0.696 62.756 62.100 -0.067 0.000 1.148 117 T CB -0.347 68.487 68.868 -0.057 0.000 0.863 117 T HN 0.128 nan 8.240 nan 0.000 0.436 118 L N 0.410 121.594 121.223 -0.064 0.000 2.046 118 L HA -0.091 4.249 4.340 0.001 0.000 0.208 118 L C 2.852 179.695 176.870 -0.044 0.000 1.077 118 L CA 1.419 56.233 54.840 -0.044 0.000 0.747 118 L CB -0.484 41.620 42.059 0.075 0.000 0.896 118 L HN 0.173 nan 8.230 nan 0.000 0.432 119 R N 0.896 121.390 120.500 -0.011 0.000 2.115 119 R HA -0.171 4.170 4.340 0.001 0.000 0.230 119 R C 2.511 178.801 176.300 -0.018 0.000 1.111 119 R CA 1.436 57.544 56.100 0.013 0.000 0.976 119 R CB -0.043 30.267 30.300 0.016 0.000 0.870 119 R HN 0.412 nan 8.270 nan 0.000 0.445 120 R N 0.958 121.423 120.500 -0.059 0.000 2.127 120 R HA -0.005 4.335 4.340 0.001 0.000 0.217 120 R C 2.315 178.556 176.300 -0.098 0.000 1.074 120 R CA 1.231 57.297 56.100 -0.055 0.000 0.991 120 R CB -0.691 29.581 30.300 -0.046 0.000 0.895 120 R HN 0.390 nan 8.270 nan 0.000 0.450 121 L N -1.942 119.127 121.223 -0.257 0.000 2.341 121 L HA 0.192 4.532 4.340 0.001 0.000 0.214 121 L C 0.725 177.340 176.870 -0.426 0.000 1.115 121 L CA 0.920 55.515 54.840 -0.408 0.000 0.820 121 L CB -0.143 41.560 42.059 -0.593 0.000 0.944 121 L HN 0.034 nan 8.230 nan 0.000 0.452 122 Y N 0.959 121.245 120.300 -0.023 0.000 2.426 122 Y HA 0.462 5.013 4.550 0.000 0.000 0.249 122 Y C 1.743 177.659 175.900 0.027 0.000 1.103 122 Y CA -0.852 57.237 58.100 -0.018 0.000 1.256 122 Y CB -0.405 37.993 38.460 -0.104 0.000 1.208 122 Y HN 0.071 nan 8.280 nan 0.000 0.519 123 G N 0.627 109.505 108.800 0.131 0.000 2.441 123 G HA2 0.327 4.288 3.960 0.001 0.000 0.243 123 G HA3 0.327 4.288 3.960 0.001 0.000 0.243 123 G C 0.733 175.684 174.900 0.085 0.000 1.281 123 G CA 0.415 45.570 45.100 0.092 0.000 0.854 123 G HN 0.293 nan 8.290 nan 0.000 0.560 124 S N 0.218 115.959 115.700 0.069 0.000 2.687 124 S HA 0.568 5.039 4.470 0.001 0.000 0.247 124 S C 0.945 175.569 174.600 0.039 0.000 1.050 124 S CA 0.494 58.729 58.200 0.058 0.000 1.063 124 S CB 0.364 63.600 63.200 0.060 0.000 1.039 124 S HN 1.054 nan 8.310 nan 0.000 0.580 125 A N 1.607 124.447 122.820 0.035 0.000 2.242 125 A HA 0.591 4.911 4.320 0.001 0.000 0.304 125 A C -0.205 177.392 177.584 0.021 0.000 1.100 125 A CA -0.436 51.617 52.037 0.025 0.000 0.860 125 A CB -0.004 19.010 19.000 0.023 0.000 1.168 125 A HN 0.239 nan 8.150 nan 0.000 0.503 126 D N 0.366 120.776 120.400 0.017 0.000 2.554 126 D HA 0.051 4.691 4.640 0.001 0.000 0.251 126 D C -1.436 174.873 176.300 0.014 0.000 1.213 126 D CA -0.823 53.185 54.000 0.014 0.000 0.900 126 D CB 0.663 41.470 40.800 0.011 0.000 1.135 126 D HN 0.128 nan 8.370 nan 0.000 0.522 127 P HA -0.001 nan 4.420 nan 0.000 0.234 127 P C 0.017 177.322 177.300 0.009 0.000 1.167 127 P CA 0.526 63.633 63.100 0.012 0.000 0.763 127 P CB 0.114 31.820 31.700 0.010 0.000 0.835 128 L N -0.316 120.913 121.223 0.009 0.000 2.314 128 L HA 0.389 4.730 4.340 0.001 0.000 0.275 128 L C 1.069 177.944 176.870 0.008 0.000 1.068 128 L CA -0.781 54.064 54.840 0.007 0.000 0.894 128 L CB -1.025 41.038 42.059 0.006 0.000 1.275 128 L HN -0.008 nan 8.230 nan 0.000 0.432 129 E N 0.000 120.205 120.200 0.009 0.000 2.725 129 E HA 0.000 4.350 4.350 0.001 0.000 0.291 129 E CA 0.000 56.406 56.400 0.010 0.000 0.976 129 E CB 0.000 29.706 29.700 0.009 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440