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 3h7q_1_A DATA FIRST_RESID -1 DATA SEQUENCE GAMGIVGVGI DLVSIPDFAE QVDQPGTVFA ETFTPGERRD ASDKSSSAAR DATA SEQUENCE HLAARWAAKE AVIKAWSGSR FAXXXXXXXX IHRDIEVVTX XXXRPRVRLT DATA SEQUENCE GAIAEYLADV TIHVSLTHEG DTAAAVAILE AP 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 3.960 3.960 0.001 0.000 0.244 -1 G C 0.000 174.914 174.900 0.024 0.000 0.946 -1 G CA 0.000 45.114 45.100 0.023 0.000 0.502 0 A N 0.388 123.221 122.820 0.021 0.000 2.347 0 A HA 0.673 4.994 4.320 0.001 0.000 0.287 0 A C 0.168 177.768 177.584 0.027 0.000 1.199 0 A CA 0.313 52.362 52.037 0.021 0.000 0.851 0 A CB -0.218 18.792 19.000 0.017 0.000 1.118 0 A HN 0.538 nan 8.150 nan 0.000 0.525 1 M N 1.994 121.611 119.600 0.029 0.000 2.593 1 M HA 0.557 5.038 4.480 0.001 0.000 0.290 1 M C 0.116 176.437 176.300 0.034 0.000 1.244 1 M CA -0.290 55.034 55.300 0.039 0.000 0.857 1 M CB 2.167 34.799 32.600 0.054 0.000 1.738 1 M HN 0.732 nan 8.290 nan 0.000 0.461 2 G N 1.251 110.077 108.800 0.042 0.000 2.482 2 G HA2 0.738 4.699 3.960 0.001 0.000 0.317 2 G HA3 0.738 4.699 3.960 0.001 0.000 0.317 2 G C -0.946 173.984 174.900 0.050 0.000 1.241 2 G CA -0.630 44.492 45.100 0.038 0.000 0.967 2 G HN 0.640 nan 8.290 nan 0.000 0.482 3 I N 1.620 122.214 120.570 0.040 0.000 2.496 3 I HA 0.069 4.239 4.170 0.001 0.000 0.285 3 I C 0.892 177.044 176.117 0.058 0.000 1.080 3 I CA -0.219 61.110 61.300 0.049 0.000 1.404 3 I CB 1.837 39.855 38.000 0.031 0.000 1.403 3 I HN 0.204 nan 8.210 nan 0.000 0.539 4 V N 5.121 125.084 119.914 0.083 0.000 3.431 4 V HA 0.343 4.463 4.120 0.001 0.000 0.253 4 V C 0.720 176.866 176.094 0.087 0.000 1.184 4 V CA 0.741 63.103 62.300 0.103 0.000 1.104 4 V CB 0.659 32.586 31.823 0.174 0.000 0.799 4 V HN 0.942 nan 8.190 nan 0.000 0.462 5 G N -0.908 107.938 108.800 0.077 0.000 2.616 5 G HA2 0.545 4.505 3.960 0.001 0.000 0.294 5 G HA3 0.545 4.505 3.960 0.001 0.000 0.294 5 G C -2.012 172.922 174.900 0.057 0.000 1.489 5 G CA -0.281 44.857 45.100 0.063 0.000 0.836 5 G HN -0.070 nan 8.290 nan 0.000 0.527 6 V N -0.535 119.405 119.914 0.043 0.000 2.925 6 V HA 0.988 5.109 4.120 0.001 0.000 0.311 6 V C 0.370 176.484 176.094 0.033 0.000 1.104 6 V CA -0.130 62.192 62.300 0.037 0.000 0.954 6 V CB 2.127 33.965 31.823 0.024 0.000 1.022 6 V HN 1.628 nan 8.190 nan 0.000 0.427 7 G N 2.171 110.989 108.800 0.029 0.000 2.753 7 G HA2 0.736 4.697 3.960 0.001 0.000 0.297 7 G HA3 0.736 4.697 3.960 0.001 0.000 0.297 7 G C -1.871 173.039 174.900 0.016 0.000 1.430 7 G CA -0.418 44.696 45.100 0.023 0.000 1.040 7 G HN 0.747 nan 8.290 nan 0.000 0.530 8 I N 1.007 121.585 120.570 0.013 0.000 2.647 8 I HA 0.703 4.873 4.170 0.001 0.000 0.295 8 I C -1.876 174.249 176.117 0.014 0.000 1.078 8 I CA -0.888 60.420 61.300 0.013 0.000 1.048 8 I CB 2.643 40.652 38.000 0.015 0.000 1.239 8 I HN 0.472 nan 8.210 nan 0.000 0.421 9 D N 5.656 126.065 120.400 0.015 0.000 2.947 9 D HA 0.492 5.133 4.640 0.001 0.000 0.224 9 D C -1.883 174.443 176.300 0.042 0.000 1.230 9 D CA -0.234 53.781 54.000 0.025 0.000 0.871 9 D CB 2.209 43.011 40.800 0.003 0.000 1.671 9 D HN 0.316 nan 8.370 nan 0.000 0.507 10 L N 3.237 124.497 121.223 0.061 0.000 2.329 10 L HA 0.690 5.030 4.340 0.001 0.000 0.279 10 L C -1.108 175.825 176.870 0.104 0.000 1.014 10 L CA -0.759 54.121 54.840 0.068 0.000 0.814 10 L CB 2.017 44.110 42.059 0.057 0.000 1.257 10 L HN 0.333 nan 8.230 nan 0.000 0.424 11 V N 2.925 122.897 119.914 0.098 0.000 2.447 11 V HA 0.307 4.428 4.120 0.001 0.000 0.292 11 V C -0.013 176.132 176.094 0.085 0.000 1.021 11 V CA -0.721 61.656 62.300 0.129 0.000 0.850 11 V CB 1.649 33.554 31.823 0.138 0.000 1.005 11 V HN 0.790 nan 8.190 nan 0.000 0.426 12 S N 4.783 120.544 115.700 0.102 0.000 2.509 12 S HA 0.201 4.671 4.470 0.001 0.000 0.287 12 S C 1.247 175.902 174.600 0.092 0.000 1.248 12 S CA -0.174 58.073 58.200 0.079 0.000 1.089 12 S CB 0.063 63.310 63.200 0.078 0.000 0.900 12 S HN 0.530 nan 8.310 nan 0.000 0.496 13 I N 6.885 127.485 120.570 0.050 0.000 2.252 13 I HA -0.049 4.121 4.170 0.001 0.000 0.245 13 I C -0.810 175.359 176.117 0.086 0.000 1.102 13 I CA 0.685 62.016 61.300 0.051 0.000 1.385 13 I CB -1.082 36.909 38.000 -0.015 0.000 1.064 13 I HN 0.508 nan 8.210 nan 0.000 0.414 14 P HA -0.133 nan 4.420 nan 0.000 0.216 14 P C 0.866 178.178 177.300 0.019 0.000 1.153 14 P CA 1.437 64.550 63.100 0.022 0.000 0.848 14 P CB -0.043 31.664 31.700 0.012 0.000 0.787 15 D N -1.604 118.822 120.400 0.044 0.000 2.144 15 D HA -0.135 4.506 4.640 0.001 0.000 0.200 15 D C 1.650 177.955 176.300 0.008 0.000 0.978 15 D CA 0.796 54.814 54.000 0.031 0.000 0.833 15 D CB -1.015 39.823 40.800 0.063 0.000 0.961 15 D HN 0.125 nan 8.370 nan 0.000 0.470 16 F N 1.743 121.631 119.950 -0.103 0.000 2.102 16 F HA -0.134 4.392 4.527 -0.002 0.000 0.298 16 F C 2.200 177.828 175.800 -0.286 0.000 1.105 16 F CA 1.509 59.386 58.000 -0.205 0.000 1.239 16 F CB -0.240 38.670 39.000 -0.151 0.000 0.991 16 F HN -0.049 nan 8.300 nan 0.000 0.474 17 A N 0.017 122.758 122.820 -0.131 0.000 1.972 17 A HA -0.163 4.158 4.320 0.001 0.000 0.219 17 A C 2.155 179.568 177.584 -0.285 0.000 1.169 17 A CA 1.742 53.645 52.037 -0.223 0.000 0.635 17 A CB -0.679 18.275 19.000 -0.077 0.000 0.810 17 A HN 0.503 nan 8.150 nan 0.000 0.446 18 E N -0.271 119.796 120.200 -0.221 0.000 2.107 18 E HA -0.168 4.183 4.350 0.001 0.000 0.191 18 E C 2.077 178.520 176.600 -0.263 0.000 0.982 18 E CA 1.287 57.574 56.400 -0.189 0.000 0.809 18 E CB -0.218 29.414 29.700 -0.113 0.000 0.756 18 E HN 0.803 nan 8.360 nan 0.000 0.459 19 Q N 0.246 119.820 119.800 -0.376 0.000 2.302 19 Q HA 0.019 4.359 4.340 0.001 0.000 0.202 19 Q C 2.281 177.825 176.000 -0.759 0.000 0.936 19 Q CA 0.203 55.754 55.803 -0.420 0.000 0.886 19 Q CB 0.262 28.816 28.738 -0.308 0.000 0.986 19 Q HN 0.041 nan 8.270 nan 0.000 0.487 20 V N 1.565 120.792 119.914 -1.145 0.000 2.343 20 V HA -0.174 3.946 4.120 0.001 0.000 0.247 20 V C 0.592 176.280 176.094 -0.677 0.000 1.051 20 V CA 1.732 63.140 62.300 -1.487 0.000 1.036 20 V CB -0.016 30.865 31.823 -1.569 0.000 0.654 20 V HN 0.281 nan 8.190 nan 0.000 0.451 21 D N 1.208 121.347 120.400 -0.435 0.000 2.619 21 D HA 0.199 4.840 4.640 0.001 0.000 0.224 21 D C -0.125 176.089 176.300 -0.143 0.000 1.133 21 D CA 0.235 54.102 54.000 -0.221 0.000 1.017 21 D CB -0.337 40.358 40.800 -0.176 0.000 1.077 21 D HN 0.560 nan 8.370 nan 0.000 0.503 22 Q N 2.357 122.105 119.800 -0.088 0.000 2.304 22 Q HA 0.358 4.698 4.340 0.001 0.000 0.270 22 Q C -2.466 173.544 176.000 0.017 0.000 1.035 22 Q CA -1.965 53.823 55.803 -0.026 0.000 0.781 22 Q CB 2.604 31.342 28.738 -0.001 0.000 1.261 22 Q HN 0.212 nan 8.270 nan 0.000 0.444 23 P HA 0.042 nan 4.420 nan 0.000 0.269 23 P C 0.603 177.916 177.300 0.022 0.000 1.209 23 P CA 0.589 63.697 63.100 0.014 0.000 0.776 23 P CB 0.550 32.252 31.700 0.004 0.000 0.876 24 G N 0.848 109.661 108.800 0.022 0.000 2.166 24 G HA2 -0.235 3.726 3.960 0.001 0.000 0.260 24 G HA3 -0.235 3.726 3.960 0.001 0.000 0.260 24 G C 0.401 175.312 174.900 0.018 0.000 0.986 24 G CA 0.700 45.810 45.100 0.017 0.000 0.683 24 G HN 0.848 nan 8.290 nan 0.000 0.527 25 T N -3.636 110.939 114.554 0.035 0.000 2.897 25 T HA 0.605 4.955 4.350 0.001 0.000 0.278 25 T C 1.454 176.143 174.700 -0.017 0.000 0.981 25 T CA 0.254 62.368 62.100 0.023 0.000 0.973 25 T CB 1.929 70.858 68.868 0.101 0.000 1.092 25 T HN 0.962 nan 8.240 nan 0.000 0.543 26 V N 0.340 120.190 119.914 -0.106 0.000 2.490 26 V HA -0.060 4.060 4.120 0.001 0.000 0.250 26 V C 1.998 178.022 176.094 -0.117 0.000 1.061 26 V CA 1.710 63.944 62.300 -0.109 0.000 1.064 26 V CB -1.331 30.440 31.823 -0.086 0.000 0.670 26 V HN 0.818 nan 8.190 nan 0.000 0.461 27 F N 1.340 121.247 119.950 -0.071 0.000 2.095 27 F HA -0.107 4.421 4.527 0.002 0.000 0.298 27 F C 2.563 178.331 175.800 -0.054 0.000 1.104 27 F CA 1.726 59.644 58.000 -0.137 0.000 1.232 27 F CB -1.430 37.450 39.000 -0.200 0.000 0.987 27 F HN 0.245 nan 8.300 nan 0.000 0.475 28 A N -0.252 122.658 122.820 0.150 0.000 2.070 28 A HA -0.170 4.150 4.320 0.001 0.000 0.220 28 A C 1.938 179.548 177.584 0.042 0.000 1.159 28 A CA 1.611 53.702 52.037 0.091 0.000 0.656 28 A CB -0.746 18.291 19.000 0.061 0.000 0.800 28 A HN 0.517 nan 8.150 nan 0.000 0.453 29 E N -1.250 118.954 120.200 0.006 0.000 2.478 29 E HA 0.002 4.352 4.350 0.001 0.000 0.194 29 E C 1.225 177.789 176.600 -0.061 0.000 1.045 29 E CA 0.995 57.383 56.400 -0.021 0.000 0.868 29 E CB 0.116 29.798 29.700 -0.031 0.000 0.885 29 E HN 0.560 nan 8.360 nan 0.000 0.505 30 T N -0.120 114.359 114.554 -0.125 0.000 3.056 30 T HA 0.148 4.498 4.350 0.001 0.000 0.243 30 T C -0.066 174.398 174.700 -0.394 0.000 0.995 30 T CA 0.261 62.164 62.100 -0.329 0.000 1.091 30 T CB 0.242 68.807 68.868 -0.505 0.000 0.990 30 T HN -0.080 nan 8.240 nan 0.000 0.464 31 F N 2.352 122.396 119.950 0.157 0.000 2.522 31 F HA 0.501 5.029 4.527 0.001 0.000 0.324 31 F C 0.831 176.673 175.800 0.069 0.000 1.077 31 F CA -1.919 56.153 58.000 0.119 0.000 0.944 31 F CB 0.627 39.707 39.000 0.133 0.000 1.175 31 F HN -0.119 nan 8.300 nan 0.000 0.468 32 T N -0.664 114.039 114.554 0.248 0.000 2.900 32 T HA 0.163 4.513 4.350 0.001 0.000 0.307 32 T C -2.005 172.760 174.700 0.108 0.000 1.065 32 T CA -1.295 60.886 62.100 0.134 0.000 1.105 32 T CB 1.010 69.936 68.868 0.097 0.000 0.979 32 T HN 0.308 nan 8.240 nan 0.000 0.544 33 P HA -0.076 nan 4.420 nan 0.000 0.216 33 P C 1.805 179.117 177.300 0.021 0.000 1.154 33 P CA 1.614 64.736 63.100 0.036 0.000 0.865 33 P CB -0.448 31.266 31.700 0.023 0.000 0.789 34 G N -0.295 108.519 108.800 0.024 0.000 2.418 34 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 34 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 34 G C 1.490 176.392 174.900 0.003 0.000 1.158 34 G CA 0.591 45.697 45.100 0.010 0.000 0.771 34 G HN 0.277 nan 8.290 nan 0.000 0.545 35 E N 0.036 120.250 120.200 0.024 0.000 2.110 35 E HA -0.091 4.259 4.350 0.001 0.000 0.193 35 E C 2.765 179.334 176.600 -0.051 0.000 0.988 35 E CA 0.619 57.018 56.400 -0.001 0.000 0.804 35 E CB -0.057 29.673 29.700 0.049 0.000 0.745 35 E HN 0.346 nan 8.360 nan 0.000 0.458 36 R N 0.165 120.650 120.500 -0.025 0.000 2.115 36 R HA 0.018 4.358 4.340 0.001 0.000 0.226 36 R C 2.365 178.594 176.300 -0.119 0.000 1.100 36 R CA 0.635 56.680 56.100 -0.092 0.000 0.980 36 R CB -0.024 30.253 30.300 -0.039 0.000 0.875 36 R HN 0.047 nan 8.270 nan 0.000 0.445 37 R N 0.609 121.065 120.500 -0.073 0.000 2.062 37 R HA -0.099 4.242 4.340 0.001 0.000 0.231 37 R C 1.669 177.926 176.300 -0.071 0.000 1.136 37 R CA 1.547 57.604 56.100 -0.071 0.000 0.948 37 R CB -0.235 30.038 30.300 -0.044 0.000 0.845 37 R HN 0.166 nan 8.270 nan 0.000 0.430 38 D N 0.814 121.180 120.400 -0.057 0.000 2.106 38 D HA -0.186 4.454 4.640 0.001 0.000 0.191 38 D C 1.703 177.965 176.300 -0.063 0.000 0.997 38 D CA 1.837 55.807 54.000 -0.050 0.000 0.834 38 D CB -0.352 40.426 40.800 -0.037 0.000 0.956 38 D HN 0.264 nan 8.370 nan 0.000 0.448 39 A N 0.217 122.986 122.820 -0.086 0.000 2.172 39 A HA -0.104 4.216 4.320 0.001 0.000 0.216 39 A C 2.163 179.677 177.584 -0.116 0.000 1.154 39 A CA 1.454 53.441 52.037 -0.084 0.000 0.701 39 A CB -0.489 18.457 19.000 -0.090 0.000 0.789 39 A HN 0.182 nan 8.150 nan 0.000 0.465 40 S N -0.153 115.463 115.700 -0.140 0.000 2.469 40 S HA -0.134 4.336 4.470 0.001 0.000 0.238 40 S C 0.595 175.134 174.600 -0.101 0.000 0.998 40 S CA 0.803 58.913 58.200 -0.150 0.000 0.957 40 S CB -0.446 62.674 63.200 -0.133 0.000 0.764 40 S HN 0.590 nan 8.310 nan 0.000 0.514 41 D N 1.315 121.671 120.400 -0.073 0.000 2.428 41 D HA 0.153 4.794 4.640 0.001 0.000 0.221 41 D C 1.142 177.416 176.300 -0.043 0.000 1.123 41 D CA -0.442 53.527 54.000 -0.052 0.000 0.869 41 D CB 0.988 41.763 40.800 -0.041 0.000 1.032 41 D HN 0.419 nan 8.370 nan 0.000 0.506 42 K N 1.327 121.703 120.400 -0.039 0.000 2.280 42 K HA -0.142 4.179 4.320 0.001 0.000 0.202 42 K C 1.137 177.722 176.600 -0.026 0.000 1.047 42 K CA 1.229 57.500 56.287 -0.026 0.000 0.942 42 K CB -0.144 32.343 32.500 -0.022 0.000 0.739 42 K HN 0.252 nan 8.250 nan 0.000 0.457 43 S N 0.552 116.236 115.700 -0.027 0.000 2.575 43 S HA 0.015 4.486 4.470 0.001 0.000 0.215 43 S C 0.722 175.304 174.600 -0.030 0.000 0.966 43 S CA -0.303 57.881 58.200 -0.026 0.000 0.911 43 S CB -0.217 62.971 63.200 -0.020 0.000 0.780 43 S HN 0.409 nan 8.310 nan 0.000 0.514 44 S N 0.649 116.329 115.700 -0.034 0.000 2.632 44 S HA 0.448 4.919 4.470 0.001 0.000 0.267 44 S C 0.945 175.517 174.600 -0.047 0.000 1.276 44 S CA -0.147 58.035 58.200 -0.031 0.000 0.998 44 S CB 1.335 64.519 63.200 -0.027 0.000 0.953 44 S HN 0.183 nan 8.310 nan 0.000 0.547 45 S N 0.594 116.280 115.700 -0.024 0.000 2.436 45 S HA 0.058 4.528 4.470 0.001 0.000 0.228 45 S C 1.997 176.611 174.600 0.024 0.000 1.014 45 S CA 0.718 58.903 58.200 -0.025 0.000 0.950 45 S CB -1.053 62.188 63.200 0.068 0.000 0.784 45 S HN 0.908 nan 8.310 nan 0.000 0.504 46 A N 1.297 124.136 122.820 0.032 0.000 1.933 46 A HA 0.183 4.504 4.320 0.001 0.000 0.218 46 A C 2.383 179.954 177.584 -0.023 0.000 1.175 46 A CA 1.727 53.780 52.037 0.027 0.000 0.628 46 A CB -1.183 17.814 19.000 -0.005 0.000 0.814 46 A HN 0.675 nan 8.150 nan 0.000 0.444 47 A N -0.342 122.454 122.820 -0.041 0.000 1.898 47 A HA -0.126 4.195 4.320 0.001 0.000 0.216 47 A C 2.200 179.708 177.584 -0.126 0.000 1.181 47 A CA 1.711 53.737 52.037 -0.017 0.000 0.620 47 A CB -0.464 18.536 19.000 -0.001 0.000 0.819 47 A HN 0.542 nan 8.150 nan 0.000 0.442 48 R N -1.047 119.316 120.500 -0.230 0.000 2.080 48 R HA -0.209 4.131 4.340 0.001 0.000 0.236 48 R C 2.043 178.011 176.300 -0.553 0.000 1.137 48 R CA 2.281 58.116 56.100 -0.442 0.000 0.943 48 R CB -0.441 29.480 30.300 -0.631 0.000 0.846 48 R HN 0.740 nan 8.270 nan 0.000 0.431 49 H N -0.893 117.991 119.070 -0.310 0.000 2.363 49 H HA -0.057 4.501 4.556 0.002 0.000 0.301 49 H C 1.784 176.995 175.328 -0.195 0.000 1.074 49 H CA 1.267 57.167 56.048 -0.245 0.000 1.354 49 H CB 0.051 29.719 29.762 -0.158 0.000 1.397 49 H HN 0.096 nan 8.280 nan 0.000 0.516 50 L N 0.542 121.692 121.223 -0.123 0.000 2.083 50 L HA -0.128 4.213 4.340 0.001 0.000 0.209 50 L C 2.428 179.046 176.870 -0.421 0.000 1.083 50 L CA 1.462 56.148 54.840 -0.257 0.000 0.752 50 L CB -0.633 41.248 42.059 -0.295 0.000 0.899 50 L HN 0.314 nan 8.230 nan 0.000 0.433 51 A N -0.953 121.426 122.820 -0.735 0.000 1.902 51 A HA -0.145 4.175 4.320 0.001 0.000 0.217 51 A C 2.436 179.845 177.584 -0.292 0.000 1.181 51 A CA 1.709 53.159 52.037 -0.978 0.000 0.623 51 A CB -0.973 17.571 19.000 -0.760 0.000 0.818 51 A HN 0.460 nan 8.150 nan 0.000 0.443 52 A N -0.381 122.346 122.820 -0.155 0.000 1.930 52 A HA -0.123 4.198 4.320 0.001 0.000 0.217 52 A C 2.229 179.856 177.584 0.072 0.000 1.175 52 A CA 1.440 53.480 52.037 0.005 0.000 0.627 52 A CB -0.416 18.631 19.000 0.078 0.000 0.815 52 A HN 0.540 nan 8.150 nan 0.000 0.443 53 R N -1.622 118.943 120.500 0.108 0.000 2.092 53 R HA -0.143 4.198 4.340 0.001 0.000 0.231 53 R C 2.148 178.619 176.300 0.285 0.000 1.119 53 R CA 1.398 57.620 56.100 0.203 0.000 0.970 53 R CB -0.314 30.158 30.300 0.288 0.000 0.864 53 R HN 0.866 nan 8.270 nan 0.000 0.440 54 W N 1.168 122.568 121.300 0.165 0.000 2.409 54 W HA -0.091 4.569 4.660 0.001 0.000 0.299 54 W C 1.842 178.427 176.519 0.110 0.000 1.203 54 W CA 1.372 58.861 57.345 0.240 0.000 1.298 54 W CB -0.137 29.541 29.460 0.363 0.000 1.127 54 W HN 0.119 nan 8.180 nan 0.000 0.528 55 A N 1.221 124.108 122.820 0.113 0.000 1.908 55 A HA -0.129 4.191 4.320 0.001 0.000 0.218 55 A C 2.170 179.720 177.584 -0.057 0.000 1.181 55 A CA 2.772 54.816 52.037 0.010 0.000 0.627 55 A CB -1.315 17.716 19.000 0.053 0.000 0.818 55 A HN 0.312 nan 8.150 nan 0.000 0.445 56 A N -0.244 122.564 122.820 -0.019 0.000 1.877 56 A HA -0.186 4.134 4.320 0.001 0.000 0.216 56 A C 2.152 179.680 177.584 -0.093 0.000 1.186 56 A CA 2.039 54.059 52.037 -0.029 0.000 0.620 56 A CB -0.536 18.471 19.000 0.011 0.000 0.822 56 A HN 0.547 nan 8.150 nan 0.000 0.443 57 K N -0.537 119.778 120.400 -0.142 0.000 2.113 57 K HA -0.205 4.115 4.320 0.001 0.000 0.208 57 K C 1.853 178.267 176.600 -0.309 0.000 1.047 57 K CA 1.667 57.814 56.287 -0.234 0.000 0.928 57 K CB -0.117 32.202 32.500 -0.302 0.000 0.716 57 K HN 0.472 nan 8.250 nan 0.000 0.446 58 E N 0.040 120.006 120.200 -0.391 0.000 2.072 58 E HA -0.144 4.206 4.350 0.001 0.000 0.191 58 E C 1.971 178.480 176.600 -0.153 0.000 0.985 58 E CA 1.044 57.246 56.400 -0.330 0.000 0.801 58 E CB -0.140 29.349 29.700 -0.352 0.000 0.750 58 E HN 0.429 nan 8.360 nan 0.000 0.452 59 A N 1.122 123.879 122.820 -0.106 0.000 1.902 59 A HA -0.128 4.193 4.320 0.001 0.000 0.217 59 A C 2.594 180.162 177.584 -0.027 0.000 1.181 59 A CA 1.286 53.297 52.037 -0.043 0.000 0.623 59 A CB -0.629 18.358 19.000 -0.022 0.000 0.818 59 A HN 0.119 nan 8.150 nan 0.000 0.443 60 V N 0.088 119.971 119.914 -0.051 0.000 2.358 60 V HA -0.254 3.866 4.120 0.001 0.000 0.246 60 V C 2.407 178.498 176.094 -0.005 0.000 1.047 60 V CA 1.983 64.264 62.300 -0.032 0.000 1.035 60 V CB -0.643 31.136 31.823 -0.074 0.000 0.658 60 V HN 0.574 nan 8.190 nan 0.000 0.452 61 I N -0.450 120.084 120.570 -0.059 0.000 2.226 61 I HA -0.279 3.891 4.170 0.001 0.000 0.245 61 I C 2.548 178.728 176.117 0.105 0.000 1.100 61 I CA 1.678 62.971 61.300 -0.010 0.000 1.374 61 I CB -0.373 37.565 38.000 -0.104 0.000 1.057 61 I HN 0.249 nan 8.210 nan 0.000 0.413 62 K N 0.672 121.099 120.400 0.045 0.000 2.057 62 K HA -0.156 4.164 4.320 0.001 0.000 0.207 62 K C 2.253 178.902 176.600 0.082 0.000 1.049 62 K CA 1.521 57.843 56.287 0.057 0.000 0.931 62 K CB -0.267 32.248 32.500 0.024 0.000 0.714 62 K HN 0.322 nan 8.250 nan 0.000 0.440 63 A N 0.300 123.173 122.820 0.088 0.000 1.933 63 A HA -0.195 4.125 4.320 0.001 0.000 0.218 63 A C 1.911 179.581 177.584 0.143 0.000 1.175 63 A CA 1.320 53.414 52.037 0.095 0.000 0.628 63 A CB -0.737 18.314 19.000 0.086 0.000 0.814 63 A HN 0.629 nan 8.150 nan 0.000 0.444 64 W N 0.816 122.105 121.300 -0.018 0.000 2.441 64 W HA -0.061 4.599 4.660 0.000 0.000 0.302 64 W C 2.295 178.827 176.519 0.022 0.000 1.191 64 W CA 1.563 58.905 57.345 -0.005 0.000 1.327 64 W CB -0.154 29.264 29.460 -0.070 0.000 1.128 64 W HN 0.256 nan 8.180 nan 0.000 0.522 65 S N 0.173 116.007 115.700 0.222 0.000 2.399 65 S HA -0.120 4.350 4.470 0.001 0.000 0.231 65 S C 1.776 176.295 174.600 -0.134 0.000 1.022 65 S CA 1.375 59.577 58.200 0.003 0.000 0.983 65 S CB -0.985 62.313 63.200 0.164 0.000 0.803 65 S HN 0.466 nan 8.310 nan 0.000 0.480 66 G N 1.188 109.952 108.800 -0.060 0.000 3.026 66 G HA2 0.193 4.153 3.960 0.001 0.000 0.208 66 G HA3 0.193 4.153 3.960 0.001 0.000 0.208 66 G C 0.394 175.238 174.900 -0.094 0.000 1.169 66 G CA 0.323 45.384 45.100 -0.064 0.000 0.788 66 G HN 0.561 nan 8.290 nan 0.000 0.533 67 S N -0.663 114.939 115.700 -0.164 0.000 2.747 67 S HA 0.410 4.880 4.470 0.001 0.000 0.300 67 S C 1.188 175.655 174.600 -0.222 0.000 1.121 67 S CA -0.707 57.421 58.200 -0.120 0.000 0.995 67 S CB 1.341 64.555 63.200 0.023 0.000 1.113 67 S HN 0.296 nan 8.310 nan 0.000 0.547 68 R N -0.450 119.918 120.500 -0.220 0.000 2.343 68 R HA 0.213 4.553 4.340 0.001 0.000 0.202 68 R C -0.935 175.012 176.300 -0.588 0.000 1.023 68 R CA 0.349 56.215 56.100 -0.391 0.000 1.084 68 R CB -1.019 29.024 30.300 -0.429 0.000 0.956 68 R HN 0.446 nan 8.270 nan 0.000 0.478 69 F N 1.091 120.818 119.950 -0.372 0.000 2.361 69 F HA 0.689 5.216 4.527 0.001 0.000 0.364 69 F C 0.462 175.819 175.800 -0.738 0.000 1.117 69 F CA -0.609 57.178 58.000 -0.354 0.000 1.071 69 F CB 1.638 40.512 39.000 -0.209 0.000 1.188 69 F HN 0.151 nan 8.300 nan 0.000 0.464 80 H N -0.671 118.294 119.070 -0.174 0.000 2.595 80 H HA 0.620 5.176 4.556 0.001 0.000 0.265 80 H C 2.039 177.266 175.328 -0.168 0.000 0.953 80 H CA 1.514 57.442 56.048 -0.199 0.000 1.197 80 H CB 0.101 29.764 29.762 -0.164 0.000 1.438 80 H HN 1.444 nan 8.280 nan 0.000 0.531 81 R N 1.144 121.567 120.500 -0.128 0.000 2.313 81 R HA 0.038 4.379 4.340 0.001 0.000 0.199 81 R C 1.113 177.349 176.300 -0.106 0.000 0.958 81 R CA 0.856 56.894 56.100 -0.104 0.000 1.047 81 R CB -0.850 29.406 30.300 -0.073 0.000 0.955 81 R HN 0.635 nan 8.270 nan 0.000 0.481 82 D N -0.436 119.880 120.400 -0.139 0.000 2.354 82 D HA 0.176 4.817 4.640 0.001 0.000 0.209 82 D C -0.135 176.070 176.300 -0.157 0.000 1.015 82 D CA 0.412 54.330 54.000 -0.137 0.000 0.867 82 D CB 0.399 41.105 40.800 -0.155 0.000 0.933 82 D HN 0.452 nan 8.370 nan 0.000 0.520 83 I N 1.283 121.743 120.570 -0.183 0.000 2.362 83 I HA 0.203 4.373 4.170 0.001 0.000 0.289 83 I C 0.015 176.052 176.117 -0.134 0.000 0.994 83 I CA -0.495 60.697 61.300 -0.180 0.000 1.158 83 I CB 2.009 39.865 38.000 -0.241 0.000 1.315 83 I HN -0.277 nan 8.210 nan 0.000 0.451 84 E N 5.949 126.092 120.200 -0.095 0.000 2.222 84 E HA 0.591 4.941 4.350 0.001 0.000 0.267 84 E C -1.706 174.875 176.600 -0.032 0.000 0.884 84 E CA -0.693 55.675 56.400 -0.054 0.000 0.764 84 E CB 2.508 32.188 29.700 -0.033 0.000 1.169 84 E HN 0.315 nan 8.360 nan 0.000 0.413 85 V N 4.489 124.407 119.914 0.006 0.000 2.409 85 V HA 0.367 4.487 4.120 0.001 0.000 0.291 85 V C -0.391 175.740 176.094 0.062 0.000 1.020 85 V CA -0.676 61.641 62.300 0.027 0.000 0.848 85 V CB 1.465 33.311 31.823 0.038 0.000 0.990 85 V HN 0.481 nan 8.190 nan 0.000 0.430 86 V N 3.826 123.764 119.914 0.041 0.000 2.715 86 V HA 0.692 4.812 4.120 0.001 0.000 0.310 86 V C 0.414 176.531 176.094 0.038 0.000 1.054 86 V CA -0.488 61.838 62.300 0.045 0.000 0.928 86 V CB 2.254 34.094 31.823 0.028 0.000 1.007 86 V HN 0.968 nan 8.190 nan 0.000 0.437 93 P HA 0.440 nan 4.420 nan 0.000 0.276 93 P C -0.929 176.382 177.300 0.018 0.000 1.243 93 P CA -0.230 62.891 63.100 0.034 0.000 0.768 93 P CB 0.635 32.358 31.700 0.038 0.000 0.856 94 R N 1.852 122.359 120.500 0.012 0.000 2.670 94 R HA 0.611 4.951 4.340 0.001 0.000 0.289 94 R C -1.005 175.288 176.300 -0.011 0.000 0.965 94 R CA -1.148 54.950 56.100 -0.003 0.000 0.899 94 R CB 1.940 32.238 30.300 -0.003 0.000 1.173 94 R HN 0.188 nan 8.270 nan 0.000 0.456 95 V N 3.864 123.760 119.914 -0.029 0.000 2.398 95 V HA 0.438 4.559 4.120 0.001 0.000 0.286 95 V C -0.055 176.010 176.094 -0.047 0.000 1.026 95 V CA -0.812 61.462 62.300 -0.043 0.000 0.868 95 V CB 1.364 33.151 31.823 -0.060 0.000 0.982 95 V HN 0.578 nan 8.190 nan 0.000 0.443 96 R N 5.463 125.934 120.500 -0.047 0.000 2.437 96 R HA 0.692 5.033 4.340 0.001 0.000 0.310 96 R C -1.204 175.058 176.300 -0.064 0.000 0.955 96 R CA -0.558 55.514 56.100 -0.046 0.000 0.851 96 R CB 2.084 32.365 30.300 -0.031 0.000 1.161 96 R HN 0.578 nan 8.270 nan 0.000 0.446 97 L N 1.424 122.607 121.223 -0.068 0.000 2.330 97 L HA 0.657 4.997 4.340 0.001 0.000 0.271 97 L C 0.617 177.450 176.870 -0.062 0.000 1.013 97 L CA -0.788 54.002 54.840 -0.085 0.000 0.816 97 L CB 2.115 44.116 42.059 -0.097 0.000 1.287 97 L HN 0.718 nan 8.230 nan 0.000 0.435 98 T N -2.006 112.507 114.554 -0.068 0.000 2.865 98 T HA 0.755 5.106 4.350 0.001 0.000 0.294 98 T C 0.366 175.045 174.700 -0.036 0.000 1.119 98 T CA -0.108 61.965 62.100 -0.045 0.000 1.007 98 T CB 1.678 70.521 68.868 -0.042 0.000 1.225 98 T HN 1.040 nan 8.240 nan 0.000 0.515 99 G N 1.194 109.985 108.800 -0.015 0.000 2.634 99 G HA2 -0.069 3.891 3.960 0.001 0.000 0.309 99 G HA3 -0.069 3.891 3.960 0.001 0.000 0.309 99 G C 1.288 176.211 174.900 0.037 0.000 1.265 99 G CA 1.432 46.534 45.100 0.004 0.000 0.998 99 G HN 1.823 nan 8.290 nan 0.000 0.551 100 A N -0.523 122.336 122.820 0.066 0.000 1.859 100 A HA -0.007 4.313 4.320 0.001 0.000 0.217 100 A C 2.660 180.430 177.584 0.311 0.000 1.198 100 A CA 2.988 55.141 52.037 0.193 0.000 0.629 100 A CB -0.562 18.563 19.000 0.209 0.000 0.830 100 A HN 1.431 nan 8.150 nan 0.000 0.446 101 I N -0.681 119.943 120.570 0.091 0.000 2.286 101 I HA -0.239 3.931 4.170 0.001 0.000 0.248 101 I C 2.703 178.857 176.117 0.061 0.000 1.115 101 I CA 1.291 62.594 61.300 0.004 0.000 1.392 101 I CB -0.257 37.530 38.000 -0.355 0.000 1.065 101 I HN 0.382 nan 8.210 nan 0.000 0.418 102 A N 0.388 123.214 122.820 0.010 0.000 1.903 102 A HA -0.325 3.995 4.320 0.001 0.000 0.219 102 A C 2.170 179.777 177.584 0.038 0.000 1.191 102 A CA 2.339 54.376 52.037 -0.001 0.000 0.638 102 A CB -0.817 18.177 19.000 -0.011 0.000 0.823 102 A HN 0.600 nan 8.150 nan 0.000 0.451 103 E N -1.769 118.477 120.200 0.077 0.000 2.072 103 E HA -0.171 4.180 4.350 0.001 0.000 0.191 103 E C 1.848 178.483 176.600 0.057 0.000 0.985 103 E CA 1.225 57.649 56.400 0.040 0.000 0.801 103 E CB -0.268 29.428 29.700 -0.006 0.000 0.750 103 E HN 0.810 nan 8.360 nan 0.000 0.452 104 Y N 0.418 120.754 120.300 0.060 0.000 2.128 104 Y HA -0.170 4.381 4.550 0.001 0.000 0.284 104 Y C 1.848 177.726 175.900 -0.037 0.000 1.154 104 Y CA 0.961 59.142 58.100 0.135 0.000 1.149 104 Y CB 0.048 38.649 38.460 0.236 0.000 0.976 104 Y HN 0.001 nan 8.280 nan 0.000 0.505 105 L N -0.715 120.518 121.223 0.017 0.000 2.791 105 L HA 0.272 4.612 4.340 0.001 0.000 0.239 105 L C 2.042 178.879 176.870 -0.056 0.000 1.203 105 L CA 0.030 54.778 54.840 -0.153 0.000 1.002 105 L CB -0.345 41.601 42.059 -0.187 0.000 1.295 105 L HN 0.133 nan 8.230 nan 0.000 0.504 106 A N 0.351 123.169 122.820 -0.003 0.000 1.958 106 A HA -0.240 4.081 4.320 0.001 0.000 0.221 106 A C 1.260 178.845 177.584 0.001 0.000 1.178 106 A CA 2.062 54.099 52.037 -0.000 0.000 0.642 106 A CB -0.337 18.670 19.000 0.011 0.000 0.816 106 A HN 0.442 nan 8.150 nan 0.000 0.453 107 D N -1.475 118.937 120.400 0.021 0.000 2.559 107 D HA 0.364 5.005 4.640 0.001 0.000 0.234 107 D C -0.800 175.519 176.300 0.033 0.000 1.226 107 D CA -0.008 54.011 54.000 0.031 0.000 0.830 107 D CB 0.849 41.682 40.800 0.055 0.000 1.028 107 D HN 0.116 nan 8.370 nan 0.000 0.492 108 V N 0.759 120.669 119.914 -0.007 0.000 2.495 108 V HA 0.366 4.486 4.120 0.001 0.000 0.298 108 V C 0.393 176.464 176.094 -0.039 0.000 1.031 108 V CA -0.695 61.597 62.300 -0.013 0.000 0.871 108 V CB 2.023 33.798 31.823 -0.079 0.000 0.988 108 V HN 0.023 nan 8.190 nan 0.000 0.432 109 T N 6.230 120.766 114.554 -0.030 0.000 2.771 109 T HA 0.619 4.969 4.350 0.001 0.000 0.291 109 T C -0.181 174.420 174.700 -0.165 0.000 0.954 109 T CA 0.002 62.036 62.100 -0.110 0.000 1.045 109 T CB 0.536 69.342 68.868 -0.103 0.000 0.917 109 T HN 0.387 nan 8.240 nan 0.000 0.484 110 I N 4.177 124.604 120.570 -0.237 0.000 2.362 110 I HA 0.306 4.477 4.170 0.001 0.000 0.289 110 I C 0.107 176.053 176.117 -0.285 0.000 0.994 110 I CA -0.836 60.360 61.300 -0.173 0.000 1.158 110 I CB 0.920 38.859 38.000 -0.100 0.000 1.315 110 I HN 0.528 nan 8.210 nan 0.000 0.451 111 H N 5.769 124.840 119.070 0.001 0.000 2.481 111 H HA 0.567 5.123 4.556 0.000 0.000 0.333 111 H C -0.894 174.435 175.328 0.001 0.000 1.066 111 H CA -0.601 55.448 56.048 0.002 0.000 1.209 111 H CB 2.876 32.641 29.762 0.005 0.000 1.445 111 H HN 0.315 nan 8.280 nan 0.000 0.488 112 V N 2.429 122.402 119.914 0.098 0.000 2.925 112 V HA 0.515 4.636 4.120 0.001 0.000 0.311 112 V C -0.886 175.239 176.094 0.052 0.000 1.104 112 V CA -0.409 61.926 62.300 0.058 0.000 0.954 112 V CB 2.395 34.233 31.823 0.025 0.000 1.022 112 V HN 0.790 nan 8.190 nan 0.000 0.427 113 S N 5.355 121.080 115.700 0.041 0.000 2.548 113 S HA 0.850 5.320 4.470 0.001 0.000 0.276 113 S C -1.306 173.311 174.600 0.029 0.000 1.129 113 S CA -0.546 57.674 58.200 0.033 0.000 0.931 113 S CB 1.490 64.706 63.200 0.027 0.000 1.068 113 S HN 1.274 nan 8.310 nan 0.000 0.480 114 L N 1.653 122.896 121.223 0.033 0.000 2.283 114 L HA 1.047 5.387 4.340 0.001 0.000 0.259 114 L C -0.304 176.581 176.870 0.026 0.000 1.027 114 L CA -0.446 54.419 54.840 0.042 0.000 0.828 114 L CB 1.428 43.529 42.059 0.069 0.000 1.380 114 L HN 0.612 nan 8.230 nan 0.000 0.425 115 T N -0.721 113.850 114.554 0.027 0.000 2.886 115 T HA 0.710 5.061 4.350 0.001 0.000 0.330 115 T C -1.946 172.753 174.700 -0.001 0.000 1.488 115 T CA -0.386 61.682 62.100 -0.053 0.000 1.054 115 T CB 0.676 69.507 68.868 -0.062 0.000 1.348 115 T HN 1.257 nan 8.240 nan 0.000 0.489 116 H N 0.558 119.609 119.070 -0.031 0.000 2.771 116 H HA 0.842 5.397 4.556 -0.001 0.000 0.361 116 H C -1.110 174.190 175.328 -0.046 0.000 1.108 116 H CA -0.887 55.129 56.048 -0.053 0.000 1.201 116 H CB 1.731 31.432 29.762 -0.101 0.000 1.681 116 H HN 0.506 nan 8.280 nan 0.000 0.534 117 E N 2.488 122.722 120.200 0.056 0.000 2.281 117 E HA 0.433 4.784 4.350 0.001 0.000 0.266 117 E C 0.906 177.524 176.600 0.030 0.000 0.893 117 E CA 0.275 56.688 56.400 0.021 0.000 0.798 117 E CB 0.993 30.688 29.700 -0.008 0.000 1.245 117 E HN 1.082 nan 8.360 nan 0.000 0.410 118 G N 4.798 113.616 108.800 0.029 0.000 2.698 118 G HA2 -0.444 3.516 3.960 0.001 0.000 0.337 118 G HA3 -0.444 3.516 3.960 0.001 0.000 0.337 118 G C 0.879 175.784 174.900 0.009 0.000 1.196 118 G CA 0.753 45.862 45.100 0.015 0.000 0.965 118 G HN 0.615 nan 8.290 nan 0.000 0.550 119 D N 1.401 121.807 120.400 0.010 0.000 2.355 119 D HA 0.277 4.918 4.640 0.001 0.000 0.218 119 D C 0.924 177.233 176.300 0.015 0.000 1.004 119 D CA 1.310 55.316 54.000 0.010 0.000 0.880 119 D CB 0.122 40.930 40.800 0.013 0.000 0.911 119 D HN 0.370 nan 8.370 nan 0.000 0.528 120 T N -0.052 114.513 114.554 0.019 0.000 2.886 120 T HA 0.742 5.093 4.350 0.001 0.000 0.292 120 T C -0.592 174.128 174.700 0.034 0.000 1.012 120 T CA -0.781 61.335 62.100 0.026 0.000 0.982 120 T CB 2.255 71.139 68.868 0.027 0.000 1.018 120 T HN -0.059 nan 8.240 nan 0.000 0.451 121 A N 1.800 124.636 122.820 0.027 0.000 2.337 121 A HA 1.019 5.339 4.320 0.001 0.000 0.331 121 A C -0.572 177.037 177.584 0.041 0.000 1.137 121 A CA -0.782 51.280 52.037 0.041 0.000 0.807 121 A CB 1.232 20.228 19.000 -0.007 0.000 1.250 121 A HN 1.219 nan 8.150 nan 0.000 0.468 122 A N -0.262 122.584 122.820 0.043 0.000 2.594 122 A HA 0.939 5.259 4.320 0.001 0.000 0.295 122 A C -0.571 177.031 177.584 0.031 0.000 1.071 122 A CA 0.051 52.109 52.037 0.035 0.000 0.685 122 A CB 1.308 20.323 19.000 0.025 0.000 1.285 122 A HN 2.587 nan 8.150 nan 0.000 0.405 123 A N -0.078 122.757 122.820 0.024 0.000 2.572 123 A HA 0.827 5.148 4.320 0.001 0.000 0.295 123 A C -1.477 176.115 177.584 0.014 0.000 1.072 123 A CA -0.281 51.767 52.037 0.019 0.000 0.691 123 A CB 1.455 20.464 19.000 0.015 0.000 1.291 123 A HN 2.232 nan 8.150 nan 0.000 0.404 124 V N 0.440 120.363 119.914 0.016 0.000 2.789 124 V HA 0.890 5.010 4.120 0.001 0.000 0.311 124 V C -0.369 175.740 176.094 0.025 0.000 1.073 124 V CA 0.181 62.491 62.300 0.017 0.000 0.921 124 V CB 1.707 33.539 31.823 0.015 0.000 1.009 124 V HN 2.092 nan 8.190 nan 0.000 0.426 125 A N 6.993 129.830 122.820 0.028 0.000 2.393 125 A HA 0.916 5.236 4.320 0.001 0.000 0.306 125 A C -1.163 176.456 177.584 0.058 0.000 1.050 125 A CA -0.623 51.440 52.037 0.044 0.000 0.724 125 A CB 1.397 20.413 19.000 0.027 0.000 1.248 125 A HN 0.826 nan 8.150 nan 0.000 0.424 126 I N 2.608 123.234 120.570 0.094 0.000 2.478 126 I HA 0.308 4.478 4.170 0.001 0.000 0.287 126 I C -1.294 174.919 176.117 0.160 0.000 1.042 126 I CA -0.736 60.627 61.300 0.104 0.000 1.067 126 I CB 1.728 39.768 38.000 0.067 0.000 1.233 126 I HN 0.361 nan 8.210 nan 0.000 0.431 127 L N 5.816 127.111 121.223 0.120 0.000 2.307 127 L HA 0.510 4.850 4.340 0.001 0.000 0.282 127 L C -0.012 176.936 176.870 0.130 0.000 1.051 127 L CA -0.056 54.854 54.840 0.116 0.000 0.804 127 L CB 1.013 43.130 42.059 0.097 0.000 1.197 127 L HN 0.597 nan 8.230 nan 0.000 0.431 128 E N 1.341 121.620 120.200 0.132 0.000 2.314 128 E HA 0.850 5.200 4.350 0.001 0.000 0.272 128 E C -1.737 174.925 176.600 0.104 0.000 0.884 128 E CA -0.773 55.706 56.400 0.133 0.000 0.753 128 E CB 2.470 32.292 29.700 0.205 0.000 1.213 128 E HN 0.689 nan 8.360 nan 0.000 0.432 129 A N 3.730 126.608 122.820 0.098 0.000 2.589 129 A HA 0.618 4.938 4.320 0.001 0.000 0.296 129 A C -2.795 174.832 177.584 0.072 0.000 1.062 129 A CA -1.181 50.910 52.037 0.091 0.000 0.686 129 A CB 1.428 20.504 19.000 0.127 0.000 1.282 129 A HN 0.429 nan 8.150 nan 0.000 0.404 130 P HA 0.000 nan 4.420 nan 0.000 0.216 130 P CA 0.000 63.127 63.100 0.046 0.000 0.800 130 P CB 0.000 31.724 31.700 0.039 0.000 0.726