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 3iz6_1_O DATA FIRST_RESID 31 DATA SEQUENCE ADVEEMIMKA AKKGQMPSQI GVVLRDQHGI PLVKSVTGSK ILRILKAHGL DATA SEQUENCE APEIPEDLYF LIKKAVAIRK HLERNRKDKD SKFRLILVES RIHRLARYYK DATA SEQUENCE RTKKLPPTWK YESTTASTLV A 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.585 177.584 0.002 0.000 1.274 31 A CA 0.000 52.040 52.037 0.006 0.000 0.836 31 A CB 0.000 19.003 19.000 0.005 0.000 0.831 32 D N 1.098 121.500 120.400 0.004 0.000 3.691 32 D HA -0.329 4.310 4.640 -0.000 0.000 0.228 32 D C 1.457 177.758 176.300 0.002 0.000 1.236 32 D CA 2.954 56.957 54.000 0.004 0.000 0.888 32 D CB -0.979 39.827 40.800 0.009 0.000 0.969 32 D HN 0.456 nan 8.370 nan 0.000 0.560 33 V N 0.626 120.545 119.914 0.008 0.000 2.295 33 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 33 V C 2.432 178.512 176.094 -0.023 0.000 1.049 33 V CA 2.361 64.662 62.300 0.002 0.000 1.024 33 V CB -0.854 30.988 31.823 0.032 0.000 0.648 33 V HN 0.175 nan 8.190 nan 0.000 0.447 34 E N -0.067 120.122 120.200 -0.018 0.000 2.118 34 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 34 E C 2.299 178.883 176.600 -0.027 0.000 0.992 34 E CA 1.155 57.539 56.400 -0.027 0.000 0.804 34 E CB -0.296 29.395 29.700 -0.014 0.000 0.741 34 E HN 0.475 nan 8.360 nan 0.000 0.458 35 E N 0.051 120.240 120.200 -0.018 0.000 2.085 35 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 35 E C 1.821 178.409 176.600 -0.020 0.000 0.994 35 E CA 1.148 57.539 56.400 -0.016 0.000 0.801 35 E CB 0.009 29.703 29.700 -0.010 0.000 0.743 35 E HN 0.250 nan 8.360 nan 0.000 0.453 36 M N -0.130 119.455 119.600 -0.024 0.000 2.200 36 M HA -0.057 4.423 4.480 -0.000 0.000 0.265 36 M C 2.480 178.754 176.300 -0.042 0.000 1.066 36 M CA 0.797 56.081 55.300 -0.028 0.000 1.127 36 M CB -0.912 31.674 32.600 -0.024 0.000 1.379 36 M HN 0.094 nan 8.290 nan 0.000 0.420 37 I N 0.191 120.725 120.570 -0.059 0.000 2.208 37 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 37 I C 2.389 178.474 176.117 -0.053 0.000 1.097 37 I CA 1.302 62.556 61.300 -0.077 0.000 1.363 37 I CB -0.362 37.577 38.000 -0.103 0.000 1.051 37 I HN 0.263 nan 8.210 nan 0.000 0.413 38 M N -0.032 119.544 119.600 -0.039 0.000 2.446 38 M HA -0.163 4.316 4.480 -0.000 0.000 0.263 38 M C 1.398 177.683 176.300 -0.024 0.000 1.066 38 M CA 1.582 56.865 55.300 -0.029 0.000 1.087 38 M CB -0.217 32.370 32.600 -0.022 0.000 1.406 38 M HN 0.130 nan 8.290 nan 0.000 0.459 39 K N -0.965 119.420 120.400 -0.025 0.000 2.387 39 K HA 0.328 4.648 4.320 -0.000 0.000 0.203 39 K C 0.779 177.366 176.600 -0.021 0.000 1.030 39 K CA -0.198 56.077 56.287 -0.020 0.000 1.099 39 K CB 0.746 33.236 32.500 -0.017 0.000 0.863 39 K HN 0.161 nan 8.250 nan 0.000 0.529 40 A N 0.716 123.520 122.820 -0.028 0.000 3.259 40 A HA 0.779 5.099 4.320 -0.000 0.000 0.203 40 A C 1.018 178.587 177.584 -0.025 0.000 2.011 40 A CA 0.702 52.722 52.037 -0.028 0.000 1.833 40 A CB -0.032 18.945 19.000 -0.038 0.000 1.287 40 A HN 0.090 nan 8.150 nan 0.000 0.371 41 A N -3.484 119.319 122.820 -0.030 0.000 2.571 41 A HA 0.379 4.699 4.320 -0.000 0.000 0.194 41 A C 0.981 178.548 177.584 -0.027 0.000 1.772 41 A CA 1.507 53.530 52.037 -0.024 0.000 1.517 41 A CB -0.706 18.284 19.000 -0.017 0.000 1.337 41 A HN 1.384 nan 8.150 nan 0.000 0.362 42 K N -1.329 119.053 120.400 -0.030 0.000 6.888 42 K HA -0.203 4.116 4.320 -0.000 0.000 0.474 42 K C -0.052 176.544 176.600 -0.007 0.000 0.356 42 K CA 2.403 58.669 56.287 -0.036 0.000 1.962 42 K CB -1.468 30.981 32.500 -0.084 0.000 0.628 42 K HN 0.681 nan 8.250 nan 0.000 0.782 43 K N -1.614 118.785 120.400 -0.002 0.000 2.443 43 K HA 0.532 4.852 4.320 -0.000 0.000 0.251 43 K C 0.628 177.232 176.600 0.007 0.000 0.972 43 K CA -0.610 55.685 56.287 0.014 0.000 0.833 43 K CB 1.741 34.254 32.500 0.022 0.000 1.317 43 K HN 0.429 nan 8.250 nan 0.000 0.441 44 G N 1.030 109.836 108.800 0.009 0.000 4.754 44 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.222 44 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.222 44 G C 1.019 175.920 174.900 0.002 0.000 1.377 44 G CA 0.724 45.827 45.100 0.004 0.000 0.942 44 G HN 0.655 nan 8.290 nan 0.000 0.671 45 Q N 0.068 119.868 119.800 -0.001 0.000 2.050 45 Q HA 0.101 4.441 4.340 -0.000 0.000 0.202 45 Q C 2.908 178.907 176.000 -0.003 0.000 0.980 45 Q CA 1.813 57.614 55.803 -0.003 0.000 0.840 45 Q CB -0.188 28.547 28.738 -0.005 0.000 0.898 45 Q HN 0.726 nan 8.270 nan 0.000 0.424 46 M N 0.083 119.683 119.600 -0.001 0.000 2.086 46 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 46 M C -0.768 175.532 176.300 -0.001 0.000 1.067 46 M CA 1.701 57.001 55.300 -0.001 0.000 1.116 46 M CB -1.220 31.381 32.600 0.003 0.000 1.348 46 M HN 0.059 nan 8.290 nan 0.000 0.407 47 P HA -0.082 nan 4.420 nan 0.000 0.216 47 P C 1.276 178.573 177.300 -0.004 0.000 1.150 47 P CA 1.369 64.468 63.100 -0.001 0.000 0.837 47 P CB -0.035 31.666 31.700 0.001 0.000 0.786 48 S N -0.502 115.196 115.700 -0.004 0.000 2.368 48 S HA -0.205 4.264 4.470 -0.000 0.000 0.225 48 S C 1.962 176.557 174.600 -0.007 0.000 1.030 48 S CA 1.254 59.451 58.200 -0.005 0.000 0.999 48 S CB -0.867 62.331 63.200 -0.004 0.000 0.844 48 S HN 0.326 nan 8.310 nan 0.000 0.459 49 Q N 0.501 120.296 119.800 -0.007 0.000 2.084 49 Q HA -0.001 4.339 4.340 -0.000 0.000 0.202 49 Q C 2.160 178.152 176.000 -0.013 0.000 0.978 49 Q CA 1.252 57.049 55.803 -0.009 0.000 0.844 49 Q CB -0.349 28.384 28.738 -0.009 0.000 0.898 49 Q HN 0.510 nan 8.270 nan 0.000 0.426 50 I N 0.080 120.642 120.570 -0.013 0.000 2.252 50 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 50 I C 2.148 178.253 176.117 -0.020 0.000 1.102 50 I CA 1.168 62.457 61.300 -0.018 0.000 1.385 50 I CB -0.394 37.596 38.000 -0.016 0.000 1.064 50 I HN 0.257 nan 8.210 nan 0.000 0.414 51 G N -0.061 108.730 108.800 -0.015 0.000 2.848 51 G HA2 0.002 3.962 3.960 -0.000 0.000 0.208 51 G HA3 0.002 3.962 3.960 -0.000 0.000 0.208 51 G C 1.542 176.434 174.900 -0.013 0.000 1.152 51 G CA 0.183 45.275 45.100 -0.014 0.000 0.789 51 G HN 0.198 nan 8.290 nan 0.000 0.531 52 V N 0.685 120.591 119.914 -0.014 0.000 2.255 52 V HA -0.147 3.973 4.120 -0.000 0.000 0.243 52 V C 2.916 179.000 176.094 -0.017 0.000 1.038 52 V CA 1.491 63.783 62.300 -0.013 0.000 1.008 52 V CB -0.507 31.309 31.823 -0.011 0.000 0.645 52 V HN 0.230 nan 8.190 nan 0.000 0.449 53 V N -0.143 119.758 119.914 -0.023 0.000 2.490 53 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 53 V C 2.374 178.444 176.094 -0.041 0.000 1.061 53 V CA 1.503 63.784 62.300 -0.031 0.000 1.064 53 V CB -0.793 31.008 31.823 -0.037 0.000 0.670 53 V HN 0.389 nan 8.190 nan 0.000 0.461 54 L N -0.224 120.974 121.223 -0.042 0.000 2.191 54 L HA -0.108 4.231 4.340 -0.000 0.000 0.212 54 L C 2.470 179.330 176.870 -0.017 0.000 1.103 54 L CA 1.850 56.664 54.840 -0.044 0.000 0.769 54 L CB -0.657 41.383 42.059 -0.031 0.000 0.908 54 L HN 0.274 nan 8.230 nan 0.000 0.438 55 R N -1.444 119.049 120.500 -0.012 0.000 2.265 55 R HA 0.052 4.392 4.340 -0.000 0.000 0.194 55 R C 1.437 177.738 176.300 0.001 0.000 0.931 55 R CA 0.280 56.380 56.100 -0.001 0.000 1.032 55 R CB -0.071 30.227 30.300 -0.002 0.000 0.980 55 R HN 0.269 nan 8.270 nan 0.000 0.497 56 D N 0.624 121.022 120.400 -0.005 0.000 2.097 56 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 56 D C 0.075 176.379 176.300 0.006 0.000 0.989 56 D CA 1.382 55.382 54.000 -0.000 0.000 0.827 56 D CB 0.254 41.050 40.800 -0.006 0.000 0.966 56 D HN -0.104 nan 8.370 nan 0.000 0.456 57 Q N -1.762 118.040 119.800 0.003 0.000 3.244 57 Q HA 0.144 4.484 4.340 -0.000 0.000 0.181 57 Q C -0.764 175.245 176.000 0.015 0.000 0.885 57 Q CA -0.086 55.729 55.803 0.021 0.000 1.331 57 Q CB -0.496 28.265 28.738 0.037 0.000 1.552 57 Q HN 0.294 nan 8.270 nan 0.000 0.646 58 H N 2.446 121.456 119.070 -0.100 0.000 1.452 58 H HA -0.235 4.321 4.556 -0.000 0.000 0.090 58 H C 0.667 175.893 175.328 -0.170 0.000 1.382 58 H CA 3.554 59.504 56.048 -0.164 0.000 1.901 58 H CB -1.068 28.539 29.762 -0.259 0.000 2.257 58 H HN 1.929 nan 8.280 nan 0.000 0.961 59 G N -0.536 107.596 108.800 -1.114 0.000 2.212 59 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.255 59 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.255 59 G C 1.276 175.909 174.900 -0.445 0.000 1.062 59 G CA 0.677 45.402 45.100 -0.625 0.000 0.815 59 G HN 0.789 nan 8.290 nan 0.000 0.497 60 I N 0.550 120.805 120.570 -0.526 0.000 2.143 60 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 60 I C 0.887 176.919 176.117 -0.140 0.000 1.068 60 I CA 2.202 63.349 61.300 -0.255 0.000 1.326 60 I CB -1.056 36.831 38.000 -0.188 0.000 1.028 60 I HN 0.305 nan 8.210 nan 0.000 0.412 61 P HA -0.148 nan 4.420 nan 0.000 0.223 61 P C 1.865 179.137 177.300 -0.046 0.000 1.151 61 P CA 1.120 64.191 63.100 -0.048 0.000 0.787 61 P CB -0.008 31.685 31.700 -0.011 0.000 0.788 62 L N 0.247 121.430 121.223 -0.066 0.000 2.056 62 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 62 L C 2.390 179.229 176.870 -0.051 0.000 1.078 62 L CA 1.595 56.404 54.840 -0.052 0.000 0.749 62 L CB -1.177 40.846 42.059 -0.060 0.000 0.901 62 L HN -0.248 nan 8.230 nan 0.000 0.433 63 V N -0.225 119.648 119.914 -0.069 0.000 2.392 63 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 63 V C 2.625 178.696 176.094 -0.039 0.000 1.059 63 V CA 1.767 64.033 62.300 -0.057 0.000 1.051 63 V CB -0.959 30.822 31.823 -0.070 0.000 0.658 63 V HN 0.400 nan 8.190 nan 0.000 0.455 64 K N 0.653 121.031 120.400 -0.037 0.000 2.362 64 K HA -0.042 4.278 4.320 -0.000 0.000 0.200 64 K C 1.772 178.360 176.600 -0.019 0.000 1.046 64 K CA 1.178 57.450 56.287 -0.025 0.000 0.952 64 K CB -0.326 32.161 32.500 -0.022 0.000 0.753 64 K HN 0.529 nan 8.250 nan 0.000 0.466 65 S N -0.545 115.143 115.700 -0.020 0.000 2.572 65 S HA 0.112 4.582 4.470 -0.000 0.000 0.228 65 S C 0.549 175.141 174.600 -0.013 0.000 0.963 65 S CA -0.364 57.828 58.200 -0.014 0.000 0.939 65 S CB 0.668 63.861 63.200 -0.012 0.000 0.804 65 S HN 0.059 nan 8.310 nan 0.000 0.480 66 V N 1.075 120.979 119.914 -0.016 0.000 4.781 66 V HA 0.610 4.730 4.120 -0.000 0.000 0.288 66 V C 0.465 176.552 176.094 -0.013 0.000 1.442 66 V CA 0.509 62.801 62.300 -0.014 0.000 0.846 66 V CB 0.948 32.762 31.823 -0.016 0.000 1.330 66 V HN 0.588 nan 8.190 nan 0.000 0.450 67 T N -1.499 113.048 114.554 -0.012 0.000 0.541 67 T HA -0.015 4.335 4.350 -0.000 0.000 0.774 67 T C 1.345 176.039 174.700 -0.009 0.000 0.992 67 T CA 1.410 63.503 62.100 -0.011 0.000 4.077 67 T CB -2.014 66.847 68.868 -0.011 0.000 2.303 67 T HN 2.877 nan 8.240 nan 0.000 0.398 68 G N -0.136 108.659 108.800 -0.009 0.000 2.267 68 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.257 68 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.257 68 G C 1.718 176.612 174.900 -0.009 0.000 0.998 68 G CA 1.937 47.032 45.100 -0.009 0.000 0.620 68 G HN 2.770 nan 8.290 nan 0.000 0.529 69 S N 0.177 115.871 115.700 -0.009 0.000 3.119 69 S HA -0.493 3.977 4.470 -0.000 0.000 0.510 69 S C 1.829 176.423 174.600 -0.009 0.000 1.071 69 S CA 3.241 61.436 58.200 -0.009 0.000 3.111 69 S CB -1.380 61.815 63.200 -0.007 0.000 2.152 69 S HN 1.390 nan 8.310 nan 0.000 0.491 70 K N 1.978 122.372 120.400 -0.010 0.000 2.063 70 K HA 0.240 4.560 4.320 -0.000 0.000 0.208 70 K C 2.268 178.860 176.600 -0.013 0.000 1.048 70 K CA 1.821 58.101 56.287 -0.011 0.000 0.928 70 K CB -0.571 31.922 32.500 -0.013 0.000 0.713 70 K HN 0.722 nan 8.250 nan 0.000 0.442 71 I N 0.371 120.934 120.570 -0.013 0.000 2.179 71 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 71 I C 1.963 178.074 176.117 -0.011 0.000 1.088 71 I CA 0.891 62.183 61.300 -0.013 0.000 1.357 71 I CB -0.216 37.777 38.000 -0.012 0.000 1.051 71 I HN 0.119 nan 8.210 nan 0.000 0.409 72 L N 0.715 121.932 121.223 -0.010 0.000 2.313 72 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 72 L C 2.544 179.411 176.870 -0.006 0.000 1.119 72 L CA 1.240 56.075 54.840 -0.008 0.000 0.809 72 L CB -1.052 41.000 42.059 -0.011 0.000 0.933 72 L HN 0.311 nan 8.230 nan 0.000 0.449 73 R N 0.303 120.800 120.500 -0.006 0.000 2.105 73 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 73 R C 1.876 178.176 176.300 0.001 0.000 1.135 73 R CA 1.327 57.425 56.100 -0.003 0.000 0.967 73 R CB -0.105 30.192 30.300 -0.005 0.000 0.861 73 R HN 0.287 nan 8.270 nan 0.000 0.442 74 I N 1.634 122.203 120.570 -0.001 0.000 3.806 74 I HA -0.083 4.087 4.170 -0.000 0.000 0.321 74 I C 1.232 177.363 176.117 0.023 0.000 1.315 74 I CA -0.124 61.178 61.300 0.004 0.000 1.148 74 I CB 0.252 38.240 38.000 -0.020 0.000 1.028 74 I HN 0.232 nan 8.210 nan 0.000 0.415 75 L N 0.976 122.211 121.223 0.019 0.000 2.017 75 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 75 L C 2.264 179.156 176.870 0.037 0.000 1.073 75 L CA 1.908 56.764 54.840 0.028 0.000 0.745 75 L CB -0.691 41.374 42.059 0.010 0.000 0.894 75 L HN 0.117 nan 8.230 nan 0.000 0.432 76 K N -0.307 120.109 120.400 0.027 0.000 2.366 76 K HA 0.079 4.399 4.320 -0.000 0.000 0.198 76 K C 1.470 178.093 176.600 0.039 0.000 1.044 76 K CA 0.915 57.217 56.287 0.025 0.000 0.973 76 K CB 0.087 32.596 32.500 0.015 0.000 0.767 76 K HN 0.429 nan 8.250 nan 0.000 0.475 77 A N -0.243 122.614 122.820 0.062 0.000 2.307 77 A HA 0.041 4.360 4.320 -0.000 0.000 0.218 77 A C -0.436 177.267 177.584 0.198 0.000 1.228 77 A CA 0.191 52.284 52.037 0.093 0.000 0.857 77 A CB -0.076 18.969 19.000 0.074 0.000 0.897 77 A HN 0.395 nan 8.150 nan 0.000 0.495 78 H N -1.907 117.161 119.070 -0.004 0.000 3.719 78 H HA 0.420 4.976 4.556 -0.000 0.000 0.457 78 H C -0.242 175.083 175.328 -0.005 0.000 1.603 78 H CA 0.312 56.357 56.048 -0.004 0.000 1.502 78 H CB 0.257 30.017 29.762 -0.004 0.000 2.675 78 H HN 0.498 nan 8.280 nan 0.000 0.707 79 G N 0.773 109.587 108.800 0.024 0.000 2.633 79 G HA2 0.223 4.182 3.960 -0.000 0.000 0.299 79 G HA3 0.223 4.182 3.960 -0.000 0.000 0.299 79 G C 0.162 175.057 174.900 -0.009 0.000 1.501 79 G CA -0.819 44.290 45.100 0.014 0.000 0.887 79 G HN 0.321 nan 8.290 nan 0.000 0.561 80 L N 0.797 122.013 121.223 -0.012 0.000 2.313 80 L HA 0.222 4.562 4.340 -0.000 0.000 0.214 80 L C 2.095 178.959 176.870 -0.010 0.000 1.119 80 L CA 1.159 55.990 54.840 -0.015 0.000 0.809 80 L CB -0.386 41.666 42.059 -0.013 0.000 0.933 80 L HN 0.679 nan 8.230 nan 0.000 0.449 81 A N 0.085 122.901 122.820 -0.007 0.000 2.292 81 A HA 0.419 4.739 4.320 -0.000 0.000 0.265 81 A C -1.819 175.761 177.584 -0.006 0.000 1.133 81 A CA -0.940 51.094 52.037 -0.005 0.000 0.807 81 A CB -0.707 18.289 19.000 -0.006 0.000 1.102 81 A HN -0.002 nan 8.150 nan 0.000 0.502 82 P HA 0.074 nan 4.420 nan 0.000 0.271 82 P C -0.277 177.018 177.300 -0.008 0.000 1.233 82 P CA -0.161 62.935 63.100 -0.007 0.000 0.795 82 P CB 0.261 31.957 31.700 -0.007 0.000 0.936 83 E N 1.723 121.918 120.200 -0.008 0.000 2.383 83 E HA 0.254 4.604 4.350 -0.000 0.000 0.264 83 E C -0.683 175.912 176.600 -0.009 0.000 1.050 83 E CA 0.058 56.452 56.400 -0.010 0.000 0.896 83 E CB 0.657 30.352 29.700 -0.009 0.000 0.982 83 E HN 0.408 nan 8.360 nan 0.000 0.424 84 I N 2.049 122.608 120.570 -0.018 0.000 2.842 84 I HA 0.259 4.428 4.170 -0.000 0.000 0.297 84 I C -2.491 173.590 176.117 -0.059 0.000 1.380 84 I CA -2.207 59.087 61.300 -0.010 0.000 1.018 84 I CB 2.516 40.539 38.000 0.038 0.000 1.311 84 I HN 0.576 nan 8.210 nan 0.000 0.439 85 P HA 0.454 nan 4.420 nan 0.000 0.277 85 P C -0.455 176.677 177.300 -0.279 0.000 1.240 85 P CA 0.241 63.281 63.100 -0.101 0.000 0.798 85 P CB 1.502 33.219 31.700 0.027 0.000 0.979 86 E N 0.258 120.141 120.200 -0.529 0.000 3.217 86 E HA -0.305 4.045 4.350 -0.000 0.000 0.228 86 E C 0.576 176.769 176.600 -0.678 0.000 1.379 86 E CA 2.091 58.076 56.400 -0.691 0.000 1.960 86 E CB -1.631 27.520 29.700 -0.914 0.000 2.076 86 E HN 0.789 nan 8.360 nan 0.000 0.539 87 D N -1.308 118.717 120.400 -0.626 0.000 4.565 87 D HA -0.312 4.328 4.640 -0.000 0.000 0.225 87 D C 1.429 177.718 176.300 -0.019 0.000 0.678 87 D CA 3.533 57.495 54.000 -0.063 0.000 1.701 87 D CB -1.586 39.229 40.800 0.025 0.000 1.028 87 D HN 0.341 nan 8.370 nan 0.000 0.400 88 L N -0.571 120.575 121.223 -0.129 0.000 2.131 88 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 88 L C 2.528 179.474 176.870 0.125 0.000 1.092 88 L CA 1.603 56.422 54.840 -0.035 0.000 0.759 88 L CB -0.634 41.369 42.059 -0.093 0.000 0.903 88 L HN 0.411 nan 8.230 nan 0.000 0.435 89 Y N -2.442 117.888 120.300 0.050 0.000 2.286 89 Y HA -0.196 4.354 4.550 -0.000 0.000 0.293 89 Y C 2.485 178.462 175.900 0.128 0.000 1.124 89 Y CA -0.075 58.063 58.100 0.064 0.000 1.178 89 Y CB -0.253 38.239 38.460 0.053 0.000 1.010 89 Y HN 0.032 nan 8.280 nan 0.000 0.536 90 F N 1.488 121.478 119.950 0.066 0.000 2.126 90 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 90 F C 1.875 177.718 175.800 0.071 0.000 1.096 90 F CA 1.205 59.234 58.000 0.049 0.000 1.255 90 F CB -0.719 38.306 39.000 0.041 0.000 0.997 90 F HN -0.064 nan 8.300 nan 0.000 0.479 91 L N -0.473 120.791 121.223 0.069 0.000 2.046 91 L HA -0.246 4.093 4.340 -0.000 0.000 0.208 91 L C 2.444 179.368 176.870 0.090 0.000 1.077 91 L CA 1.491 56.311 54.840 -0.034 0.000 0.747 91 L CB -0.766 41.211 42.059 -0.137 0.000 0.896 91 L HN 0.125 nan 8.230 nan 0.000 0.432 92 I N -0.515 120.140 120.570 0.141 0.000 2.286 92 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 92 I C 2.570 178.742 176.117 0.093 0.000 1.104 92 I CA 0.934 62.315 61.300 0.134 0.000 1.397 92 I CB -0.232 37.840 38.000 0.121 0.000 1.072 92 I HN 0.078 nan 8.210 nan 0.000 0.417 93 K N 1.378 121.845 120.400 0.112 0.000 2.032 93 K HA -0.204 4.115 4.320 -0.000 0.000 0.209 93 K C 2.120 178.758 176.600 0.063 0.000 1.048 93 K CA 1.569 57.923 56.287 0.111 0.000 0.927 93 K CB -0.183 32.445 32.500 0.214 0.000 0.712 93 K HN 0.074 nan 8.250 nan 0.000 0.441 94 K N -0.484 119.906 120.400 -0.017 0.000 2.097 94 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 94 K C 1.913 178.502 176.600 -0.018 0.000 1.049 94 K CA 1.227 57.464 56.287 -0.085 0.000 0.933 94 K CB -0.134 32.176 32.500 -0.317 0.000 0.717 94 K HN 0.192 nan 8.250 nan 0.000 0.442 95 A N 0.417 123.248 122.820 0.019 0.000 1.902 95 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 95 A C 2.192 179.810 177.584 0.057 0.000 1.181 95 A CA 1.641 53.709 52.037 0.052 0.000 0.623 95 A CB -0.611 18.441 19.000 0.086 0.000 0.818 95 A HN 0.154 nan 8.150 nan 0.000 0.443 96 V N -0.094 119.852 119.914 0.053 0.000 2.407 96 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 96 V C 3.029 179.151 176.094 0.047 0.000 1.055 96 V CA 1.820 64.147 62.300 0.045 0.000 1.049 96 V CB -1.306 30.538 31.823 0.035 0.000 0.662 96 V HN 0.614 nan 8.190 nan 0.000 0.455 97 A N -0.151 122.699 122.820 0.049 0.000 1.902 97 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 97 A C 2.265 179.886 177.584 0.061 0.000 1.181 97 A CA 2.185 54.254 52.037 0.054 0.000 0.623 97 A CB -0.534 18.498 19.000 0.052 0.000 0.818 97 A HN 0.512 nan 8.150 nan 0.000 0.443 98 I N -1.227 119.376 120.570 0.054 0.000 2.252 98 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 98 I C 2.563 178.727 176.117 0.078 0.000 1.102 98 I CA 1.794 63.134 61.300 0.067 0.000 1.385 98 I CB -0.113 37.915 38.000 0.047 0.000 1.064 98 I HN 0.349 nan 8.210 nan 0.000 0.414 99 R N 2.170 122.711 120.500 0.068 0.000 2.096 99 R HA -0.257 4.082 4.340 -0.000 0.000 0.240 99 R C 2.196 178.519 176.300 0.038 0.000 1.139 99 R CA 2.557 58.697 56.100 0.066 0.000 0.952 99 R CB -0.638 29.703 30.300 0.069 0.000 0.854 99 R HN 0.521 nan 8.270 nan 0.000 0.436 100 K N -1.478 118.945 120.400 0.038 0.000 2.097 100 K HA -0.217 4.102 4.320 -0.000 0.000 0.206 100 K C 2.184 178.791 176.600 0.011 0.000 1.049 100 K CA 1.768 58.068 56.287 0.022 0.000 0.933 100 K CB -0.651 31.869 32.500 0.033 0.000 0.717 100 K HN 0.359 nan 8.250 nan 0.000 0.442 101 H N 0.683 119.761 119.070 0.014 0.000 2.372 101 H HA 0.027 4.583 4.556 -0.000 0.000 0.301 101 H C 1.907 177.240 175.328 0.009 0.000 1.065 101 H CA 1.029 57.084 56.048 0.010 0.000 1.364 101 H CB 0.247 30.016 29.762 0.010 0.000 1.406 101 H HN 0.129 nan 8.280 nan 0.000 0.521 102 L N 1.608 122.807 121.223 -0.040 0.000 2.079 102 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 102 L C 2.499 179.314 176.870 -0.093 0.000 1.081 102 L CA 1.418 56.232 54.840 -0.043 0.000 0.752 102 L CB -0.650 41.428 42.059 0.033 0.000 0.896 102 L HN 0.297 nan 8.230 nan 0.000 0.433 103 E N -0.973 119.179 120.200 -0.079 0.000 2.160 103 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 103 E C 2.285 178.815 176.600 -0.117 0.000 0.991 103 E CA 0.558 56.912 56.400 -0.076 0.000 0.810 103 E CB -0.101 29.567 29.700 -0.053 0.000 0.742 103 E HN 0.277 nan 8.360 nan 0.000 0.466 104 R N 1.296 121.673 120.500 -0.206 0.000 2.081 104 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 104 R C 0.943 177.130 176.300 -0.188 0.000 1.131 104 R CA 1.395 57.362 56.100 -0.221 0.000 0.960 104 R CB -0.394 29.700 30.300 -0.344 0.000 0.856 104 R HN 0.169 nan 8.270 nan 0.000 0.436 105 N N 0.043 118.613 118.700 -0.217 0.000 2.383 105 N HA 0.035 4.775 4.740 -0.000 0.000 0.192 105 N C 0.504 175.965 175.510 -0.081 0.000 1.141 105 N CA -0.050 52.927 53.050 -0.123 0.000 0.851 105 N CB 0.344 38.778 38.487 -0.087 0.000 0.976 105 N HN -0.038 nan 8.380 nan 0.000 0.465 106 R N -0.169 120.286 120.500 -0.075 0.000 2.546 106 R HA 0.228 4.568 4.340 -0.000 0.000 0.320 106 R C 0.554 176.828 176.300 -0.043 0.000 1.021 106 R CA 0.141 56.214 56.100 -0.046 0.000 1.088 106 R CB 0.454 30.740 30.300 -0.023 0.000 1.278 106 R HN 0.182 nan 8.270 nan 0.000 0.557 107 K N 0.184 120.550 120.400 -0.056 0.000 2.424 107 K HA 0.028 4.348 4.320 -0.000 0.000 0.198 107 K C -0.001 176.574 176.600 -0.042 0.000 1.190 107 K CA 0.212 56.472 56.287 -0.044 0.000 0.935 107 K CB 0.549 33.022 32.500 -0.046 0.000 1.087 107 K HN 0.149 nan 8.250 nan 0.000 0.524 108 D N 1.573 121.942 120.400 -0.051 0.000 2.339 108 D HA 0.030 4.670 4.640 -0.000 0.000 0.245 108 D C -0.568 175.699 176.300 -0.055 0.000 1.115 108 D CA -0.595 53.377 54.000 -0.046 0.000 0.917 108 D CB 0.545 41.320 40.800 -0.041 0.000 1.192 108 D HN -0.298 nan 8.370 nan 0.000 0.428 109 K N 1.818 122.184 120.400 -0.056 0.000 2.371 109 K HA -0.236 4.083 4.320 -0.000 0.000 0.242 109 K C 0.290 176.821 176.600 -0.115 0.000 1.060 109 K CA 0.638 56.880 56.287 -0.075 0.000 1.136 109 K CB -0.312 32.139 32.500 -0.081 0.000 0.721 109 K HN 0.714 nan 8.250 nan 0.000 0.481 110 D N 2.138 122.476 120.400 -0.104 0.000 2.149 110 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 110 D C 0.876 176.945 176.300 -0.384 0.000 0.990 110 D CA 1.831 55.762 54.000 -0.116 0.000 0.839 110 D CB 0.197 41.004 40.800 0.012 0.000 0.948 110 D HN 0.545 nan 8.370 nan 0.000 0.460 111 S N -0.007 115.353 115.700 -0.567 0.000 2.464 111 S HA -0.242 4.228 4.470 -0.000 0.000 0.255 111 S C 0.905 174.856 174.600 -1.081 0.000 1.027 111 S CA 0.856 58.427 58.200 -1.047 0.000 0.994 111 S CB -0.495 62.445 63.200 -0.434 0.000 0.769 111 S HN 0.420 nan 8.310 nan 0.000 0.502 112 K N 1.298 121.339 120.400 -0.597 0.000 3.000 112 K HA 0.116 4.436 4.320 -0.000 0.000 0.265 112 K C -0.043 176.424 176.600 -0.221 0.000 1.260 112 K CA -0.160 55.931 56.287 -0.326 0.000 1.209 112 K CB -0.447 31.956 32.500 -0.161 0.000 1.484 112 K HN 0.246 nan 8.250 nan 0.000 0.283 113 F N 0.796 120.747 119.950 0.001 0.000 2.269 113 F HA -0.147 4.380 4.527 -0.000 0.000 0.301 113 F C 2.086 177.885 175.800 -0.001 0.000 1.082 113 F CA 0.885 58.885 58.000 0.000 0.000 1.360 113 F CB -0.221 38.779 39.000 -0.001 0.000 1.041 113 F HN 0.197 nan 8.300 nan 0.000 0.512 114 R N 0.017 120.606 120.500 0.148 0.000 2.096 114 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 114 R C 2.238 178.569 176.300 0.052 0.000 1.127 114 R CA 0.778 56.927 56.100 0.082 0.000 0.968 114 R CB -1.348 28.982 30.300 0.051 0.000 0.861 114 R HN 0.313 nan 8.270 nan 0.000 0.440 115 L N 1.035 122.279 121.223 0.036 0.000 2.093 115 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 115 L C 2.235 179.123 176.870 0.031 0.000 1.085 115 L CA 1.175 56.028 54.840 0.022 0.000 0.755 115 L CB -0.438 41.622 42.059 0.001 0.000 0.904 115 L HN 0.091 nan 8.230 nan 0.000 0.435 116 I N -1.068 119.532 120.570 0.051 0.000 2.264 116 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 116 I C 1.264 177.404 176.117 0.038 0.000 1.111 116 I CA 1.068 62.403 61.300 0.058 0.000 1.382 116 I CB 0.114 38.164 38.000 0.084 0.000 1.060 116 I HN 0.203 nan 8.210 nan 0.000 0.418 117 L N -0.036 121.202 121.223 0.024 0.000 2.592 117 L HA 0.082 4.422 4.340 -0.000 0.000 0.227 117 L C 1.979 178.830 176.870 -0.031 0.000 1.127 117 L CA 0.533 55.367 54.840 -0.010 0.000 0.884 117 L CB -0.855 41.201 42.059 -0.005 0.000 1.065 117 L HN 0.136 nan 8.230 nan 0.000 0.457 118 V N -0.390 119.515 119.914 -0.016 0.000 2.346 118 V HA -0.158 3.962 4.120 -0.000 0.000 0.244 118 V C 2.491 178.558 176.094 -0.045 0.000 1.037 118 V CA 1.312 63.598 62.300 -0.024 0.000 1.029 118 V CB -0.175 31.648 31.823 -0.000 0.000 0.663 118 V HN 0.425 nan 8.190 nan 0.000 0.454 119 E N 0.185 120.374 120.200 -0.019 0.000 2.051 119 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 119 E C 2.425 178.907 176.600 -0.197 0.000 0.991 119 E CA 1.620 58.024 56.400 0.007 0.000 0.799 119 E CB -0.165 29.590 29.700 0.093 0.000 0.748 119 E HN 0.481 nan 8.360 nan 0.000 0.449 120 S N -0.149 115.399 115.700 -0.253 0.000 2.382 120 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 120 S C 1.980 176.236 174.600 -0.574 0.000 1.027 120 S CA 1.097 58.941 58.200 -0.593 0.000 0.991 120 S CB -0.145 62.966 63.200 -0.150 0.000 0.823 120 S HN 0.242 nan 8.310 nan 0.000 0.469 121 R N 0.147 120.471 120.500 -0.292 0.000 2.073 121 R HA 0.000 4.340 4.340 -0.000 0.000 0.234 121 R C 2.352 178.515 176.300 -0.228 0.000 1.134 121 R CA 1.800 57.773 56.100 -0.212 0.000 0.952 121 R CB -0.477 29.750 30.300 -0.122 0.000 0.850 121 R HN 0.465 nan 8.270 nan 0.000 0.433 122 I N 0.730 121.182 120.570 -0.196 0.000 2.394 122 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 122 I C 2.216 178.259 176.117 -0.123 0.000 1.136 122 I CA 1.470 62.696 61.300 -0.123 0.000 1.425 122 I CB -0.075 37.906 38.000 -0.031 0.000 1.079 122 I HN 0.304 nan 8.210 nan 0.000 0.425 123 H N -0.071 118.970 119.070 -0.048 0.000 2.319 123 H HA -0.219 4.337 4.556 -0.000 0.000 0.299 123 H C 2.290 177.575 175.328 -0.072 0.000 1.092 123 H CA 1.829 57.850 56.048 -0.045 0.000 1.302 123 H CB -0.630 29.118 29.762 -0.025 0.000 1.373 123 H HN 0.165 nan 8.280 nan 0.000 0.497 124 R N 0.376 120.786 120.500 -0.151 0.000 2.119 124 R HA 0.122 4.462 4.340 -0.000 0.000 0.222 124 R C 2.151 178.361 176.300 -0.149 0.000 1.088 124 R CA 0.667 56.705 56.100 -0.104 0.000 0.984 124 R CB -0.138 30.079 30.300 -0.139 0.000 0.884 124 R HN 0.384 nan 8.270 nan 0.000 0.447 125 L N 0.065 121.123 121.223 -0.274 0.000 2.079 125 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 125 L C 2.528 178.839 176.870 -0.932 0.000 1.081 125 L CA 1.408 55.922 54.840 -0.542 0.000 0.752 125 L CB -0.587 41.141 42.059 -0.552 0.000 0.896 125 L HN 0.319 nan 8.230 nan 0.000 0.433 126 A N 0.161 122.650 122.820 -0.551 0.000 1.908 126 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 126 A C 2.329 179.852 177.584 -0.101 0.000 1.181 126 A CA 1.976 53.863 52.037 -0.250 0.000 0.627 126 A CB -0.508 18.483 19.000 -0.016 0.000 0.818 126 A HN 0.319 nan 8.150 nan 0.000 0.445 127 R N -1.460 118.996 120.500 -0.074 0.000 2.091 127 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 127 R C 1.850 178.127 176.300 -0.037 0.000 1.136 127 R CA 2.019 58.104 56.100 -0.025 0.000 0.959 127 R CB -1.031 29.270 30.300 0.001 0.000 0.856 127 R HN 0.587 nan 8.270 nan 0.000 0.437 128 Y N -0.544 119.673 120.300 -0.138 0.000 2.200 128 Y HA -0.234 4.316 4.550 -0.000 0.000 0.290 128 Y C 1.601 177.527 175.900 0.043 0.000 1.137 128 Y CA 1.889 59.943 58.100 -0.075 0.000 1.163 128 Y CB -0.239 38.154 38.460 -0.112 0.000 0.988 128 Y HN 0.088 nan 8.280 nan 0.000 0.518 129 Y N 0.719 121.103 120.300 0.140 0.000 2.207 129 Y HA -0.225 4.325 4.550 -0.000 0.000 0.287 129 Y C 2.087 177.996 175.900 0.015 0.000 1.156 129 Y CA 1.526 59.677 58.100 0.085 0.000 1.182 129 Y CB -1.063 37.444 38.460 0.077 0.000 0.979 129 Y HN 0.230 nan 8.280 nan 0.000 0.521 130 K N 0.526 121.015 120.400 0.148 0.000 2.504 130 K HA 0.133 4.453 4.320 -0.000 0.000 0.199 130 K C 1.276 177.860 176.600 -0.026 0.000 1.028 130 K CA 0.060 56.383 56.287 0.061 0.000 1.164 130 K CB 0.080 32.617 32.500 0.062 0.000 0.877 130 K HN 0.202 nan 8.250 nan 0.000 0.508 131 R N 0.193 120.638 120.500 -0.091 0.000 2.052 131 R HA -0.040 4.300 4.340 -0.000 0.000 0.224 131 R C 2.392 178.627 176.300 -0.108 0.000 1.149 131 R CA 1.697 57.702 56.100 -0.158 0.000 0.962 131 R CB -0.533 29.573 30.300 -0.323 0.000 0.856 131 R HN 0.236 nan 8.270 nan 0.000 0.433 132 T N 0.895 115.410 114.554 -0.065 0.000 2.770 132 T HA -0.040 4.310 4.350 -0.000 0.000 0.263 132 T C 1.093 175.788 174.700 -0.009 0.000 1.039 132 T CA 1.045 63.130 62.100 -0.024 0.000 1.142 132 T CB 0.085 68.967 68.868 0.023 0.000 0.868 132 T HN 0.002 nan 8.240 nan 0.000 0.435 133 K N 1.425 121.836 120.400 0.018 0.000 3.226 133 K HA 0.158 4.478 4.320 -0.000 0.000 0.268 133 K C 1.060 177.665 176.600 0.008 0.000 1.217 133 K CA -0.029 56.271 56.287 0.021 0.000 1.242 133 K CB 0.190 32.714 32.500 0.039 0.000 1.389 133 K HN 0.234 nan 8.250 nan 0.000 0.406 134 K N 0.365 120.744 120.400 -0.036 0.000 2.585 134 K HA 0.126 4.446 4.320 -0.000 0.000 0.210 134 K C 1.286 177.806 176.600 -0.133 0.000 1.504 134 K CA 0.106 56.339 56.287 -0.090 0.000 1.029 134 K CB 0.560 32.968 32.500 -0.153 0.000 1.332 134 K HN 0.146 nan 8.250 nan 0.000 0.569 135 L N 2.051 123.212 121.223 -0.104 0.000 2.072 135 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 135 L C -0.483 176.356 176.870 -0.052 0.000 1.079 135 L CA 0.838 55.621 54.840 -0.094 0.000 0.752 135 L CB -1.326 40.686 42.059 -0.077 0.000 0.906 135 L HN 0.120 nan 8.230 nan 0.000 0.436 136 P HA 0.033 nan 4.420 nan 0.000 0.218 136 P C -1.964 175.344 177.300 0.012 0.000 1.149 136 P CA 1.201 64.299 63.100 -0.005 0.000 0.817 136 P CB -0.836 30.866 31.700 0.003 0.000 0.785 137 P HA 0.192 nan 4.420 nan 0.000 0.350 137 P C -0.956 176.403 177.300 0.098 0.000 1.336 137 P CA -0.408 62.730 63.100 0.063 0.000 1.382 137 P CB 1.987 33.734 31.700 0.079 0.000 2.471 138 T N -2.911 111.725 114.554 0.138 0.000 2.726 138 T HA 0.121 4.471 4.350 -0.000 0.000 0.294 138 T C 0.779 175.664 174.700 0.308 0.000 1.013 138 T CA 0.299 62.520 62.100 0.201 0.000 0.996 138 T CB 0.202 69.184 68.868 0.189 0.000 1.016 138 T HN 0.878 nan 8.240 nan 0.000 0.529 139 W N -0.089 121.276 121.300 0.107 0.000 0.689 139 W HA -0.357 4.303 4.660 -0.000 0.000 0.218 139 W C 1.077 177.670 176.519 0.123 0.000 0.922 139 W CA 1.578 58.984 57.345 0.101 0.000 0.341 139 W CB -1.360 28.162 29.460 0.103 0.000 1.916 139 W HN 0.670 nan 8.180 nan 0.000 1.294 140 K N 0.249 120.648 120.400 -0.000 0.000 2.097 140 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 140 K C 1.452 178.039 176.600 -0.022 0.000 1.049 140 K CA 2.006 58.257 56.287 -0.059 0.000 0.933 140 K CB -1.295 31.242 32.500 0.061 0.000 0.717 140 K HN 0.446 nan 8.250 nan 0.000 0.442 141 Y N 2.171 122.412 120.300 -0.098 0.000 2.145 141 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 141 Y C 2.325 178.146 175.900 -0.132 0.000 1.145 141 Y CA 1.542 59.592 58.100 -0.083 0.000 1.148 141 Y CB -0.405 38.036 38.460 -0.033 0.000 0.981 141 Y HN 0.253 nan 8.280 nan 0.000 0.507 142 E N -0.503 119.642 120.200 -0.092 0.000 2.047 142 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 142 E C 2.295 178.677 176.600 -0.363 0.000 0.987 142 E CA 1.808 58.065 56.400 -0.239 0.000 0.799 142 E CB -0.111 29.510 29.700 -0.132 0.000 0.752 142 E HN 0.522 nan 8.360 nan 0.000 0.449 143 S N -0.613 114.706 115.700 -0.634 0.000 2.383 143 S HA -0.126 4.343 4.470 -0.000 0.000 0.227 143 S C 2.173 176.566 174.600 -0.346 0.000 1.026 143 S CA 1.552 59.345 58.200 -0.677 0.000 0.981 143 S CB -0.522 62.010 63.200 -1.112 0.000 0.818 143 S HN 0.226 nan 8.310 nan 0.000 0.472 144 T N 1.984 116.403 114.554 -0.225 0.000 3.055 144 T HA -0.013 4.337 4.350 -0.000 0.000 0.265 144 T C 1.913 176.576 174.700 -0.063 0.000 1.111 144 T CA 1.631 63.670 62.100 -0.103 0.000 1.118 144 T CB -0.928 67.924 68.868 -0.027 0.000 0.909 144 T HN 0.812 nan 8.240 nan 0.000 0.501 145 T N 0.061 114.570 114.554 -0.074 0.000 2.732 145 T HA 0.118 4.468 4.350 -0.000 0.000 0.261 145 T C 2.249 176.906 174.700 -0.071 0.000 1.040 145 T CA 1.075 63.139 62.100 -0.061 0.000 1.145 145 T CB -0.868 67.954 68.868 -0.076 0.000 0.866 145 T HN 0.289 nan 8.240 nan 0.000 0.427 146 A N 1.534 124.294 122.820 -0.099 0.000 1.902 146 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 146 A C 2.692 180.229 177.584 -0.078 0.000 1.181 146 A CA 2.156 54.139 52.037 -0.090 0.000 0.623 146 A CB -1.360 17.574 19.000 -0.109 0.000 0.818 146 A HN 0.548 nan 8.150 nan 0.000 0.443 147 S N -0.059 115.585 115.700 -0.093 0.000 2.402 147 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 147 S C 0.866 175.444 174.600 -0.037 0.000 1.030 147 S CA 1.494 59.651 58.200 -0.071 0.000 1.003 147 S CB -0.893 62.254 63.200 -0.088 0.000 0.813 147 S HN 0.576 nan 8.310 nan 0.000 0.477 148 T N 3.229 117.764 114.554 -0.033 0.000 2.800 148 T HA 0.299 4.649 4.350 -0.000 0.000 0.266 148 T C 0.539 175.219 174.700 -0.033 0.000 0.939 148 T CA 0.580 62.666 62.100 -0.024 0.000 1.199 148 T CB -0.493 68.359 68.868 -0.027 0.000 0.899 148 T HN 0.495 nan 8.240 nan 0.000 0.555 149 L N 1.406 122.615 121.223 -0.023 0.000 2.524 149 L HA -0.140 4.200 4.340 -0.000 0.000 0.469 149 L C 0.819 177.680 176.870 -0.015 0.000 0.756 149 L CA 0.181 55.007 54.840 -0.024 0.000 2.444 149 L CB -1.539 40.497 42.059 -0.039 0.000 1.151 149 L HN 0.576 nan 8.230 nan 0.000 0.566 150 V N -3.250 116.656 119.914 -0.013 0.000 3.070 150 V HA 0.926 5.046 4.120 -0.000 0.000 0.355 150 V C 0.564 176.657 176.094 -0.002 0.000 1.400 150 V CA 0.351 62.645 62.300 -0.009 0.000 1.170 150 V CB 0.487 32.301 31.823 -0.016 0.000 1.169 150 V HN 1.326 nan 8.190 nan 0.000 0.554 151 A N 0.000 122.824 122.820 0.006 0.000 2.254 151 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 151 A CA 0.000 52.050 52.037 0.022 0.000 0.836 151 A CB 0.000 19.015 19.000 0.026 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486