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 3a0b_1_V DATA FIRST_RESID 27 DATA SEQUENCE AELTPEVLTV PLNSEGKTIT LTEKQYLEGK RLFQYACASC HVGGITKTNP DATA SEQUENCE SLDLRTETLA LATPPRDNIE GLVDYMKNPT TYDGEQEIAE VHPSLRSADI DATA SEQUENCE FPKMRNLTEK DLVAIAGHIL VEPKILGDKW GGGKVYY 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.573 177.584 -0.019 0.000 1.274 27 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 27 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 28 E N -0.137 120.050 120.200 -0.022 0.000 2.378 28 E HA 0.269 4.619 4.350 -0.000 0.000 0.200 28 E C 0.804 177.378 176.600 -0.044 0.000 0.882 28 E CA 0.963 57.347 56.400 -0.027 0.000 1.061 28 E CB 0.209 29.898 29.700 -0.019 0.000 1.049 28 E HN 0.793 nan 8.360 nan 0.000 0.494 29 L N 1.469 122.661 121.223 -0.051 0.000 2.397 29 L HA 0.553 4.893 4.340 -0.000 0.000 0.263 29 L C 0.324 177.141 176.870 -0.088 0.000 1.136 29 L CA -0.654 54.133 54.840 -0.088 0.000 1.019 29 L CB 0.457 42.449 42.059 -0.110 0.000 1.352 29 L HN -0.115 nan 8.230 nan 0.000 0.420 30 T N 1.963 116.470 114.554 -0.078 0.000 2.906 30 T HA 0.144 4.494 4.350 -0.000 0.000 0.320 30 T C -1.275 173.377 174.700 -0.080 0.000 1.088 30 T CA -0.507 61.553 62.100 -0.067 0.000 1.120 30 T CB 0.863 69.696 68.868 -0.057 0.000 1.000 30 T HN 0.445 nan 8.240 nan 0.000 0.550 31 P HA -0.051 nan 4.420 nan 0.000 0.220 31 P C 1.062 178.322 177.300 -0.068 0.000 1.148 31 P CA 1.124 64.187 63.100 -0.062 0.000 0.803 31 P CB -0.039 31.636 31.700 -0.042 0.000 0.782 32 E N -1.142 119.021 120.200 -0.061 0.000 2.478 32 E HA -0.046 4.304 4.350 -0.000 0.000 0.198 32 E C 1.367 177.922 176.600 -0.075 0.000 1.046 32 E CA 0.552 56.917 56.400 -0.059 0.000 0.870 32 E CB -0.633 29.038 29.700 -0.047 0.000 0.818 32 E HN 0.068 nan 8.360 nan 0.000 0.527 33 V N 0.311 120.167 119.914 -0.098 0.000 3.263 33 V HA -0.018 4.102 4.120 -0.000 0.000 0.248 33 V C 1.260 177.258 176.094 -0.160 0.000 1.145 33 V CA 0.380 62.605 62.300 -0.125 0.000 1.107 33 V CB 0.251 31.990 31.823 -0.140 0.000 0.797 33 V HN 0.236 nan 8.190 nan 0.000 0.467 34 L N -0.054 121.073 121.223 -0.160 0.000 2.599 34 L HA 0.153 4.493 4.340 -0.000 0.000 0.230 34 L C 1.066 177.867 176.870 -0.114 0.000 1.141 34 L CA 1.106 55.840 54.840 -0.175 0.000 0.877 34 L CB -1.142 40.820 42.059 -0.162 0.000 1.009 34 L HN 0.126 nan 8.230 nan 0.000 0.447 35 T N 0.988 115.485 114.554 -0.095 0.000 2.794 35 T HA 0.450 4.800 4.350 -0.000 0.000 0.304 35 T C -0.054 174.605 174.700 -0.068 0.000 0.973 35 T CA -0.074 61.986 62.100 -0.068 0.000 0.972 35 T CB 0.607 69.442 68.868 -0.055 0.000 0.952 35 T HN 0.045 nan 8.240 nan 0.000 0.509 36 V N 3.931 123.808 119.914 -0.061 0.000 3.166 36 V HA 0.862 4.982 4.120 -0.000 0.000 0.317 36 V C -3.009 173.065 176.094 -0.034 0.000 1.136 36 V CA -3.110 59.157 62.300 -0.054 0.000 1.035 36 V CB 2.167 33.951 31.823 -0.065 0.000 1.110 36 V HN 0.392 nan 8.190 nan 0.000 0.450 37 P HA 0.402 nan 4.420 nan 0.000 0.287 37 P C 0.355 177.651 177.300 -0.007 0.000 1.294 37 P CA -0.285 62.807 63.100 -0.013 0.000 0.776 37 P CB 0.925 32.621 31.700 -0.007 0.000 0.889 38 L N 2.299 123.519 121.223 -0.005 0.000 2.253 38 L HA 0.280 4.620 4.340 -0.000 0.000 0.205 38 L C 0.749 177.623 176.870 0.006 0.000 1.078 38 L CA 0.782 55.622 54.840 -0.000 0.000 0.805 38 L CB -0.541 41.517 42.059 -0.002 0.000 0.963 38 L HN 0.193 nan 8.230 nan 0.000 0.459 39 N N -0.880 117.822 118.700 0.004 0.000 2.989 39 N HA 0.271 5.011 4.740 -0.000 0.000 0.338 39 N C 0.431 175.945 175.510 0.007 0.000 1.369 39 N CA -0.107 52.947 53.050 0.006 0.000 0.794 39 N CB 0.715 39.204 38.487 0.003 0.000 1.359 39 N HN -0.043 nan 8.380 nan 0.000 0.609 40 S N -0.025 115.678 115.700 0.005 0.000 2.327 40 S HA -0.057 4.413 4.470 -0.000 0.000 0.213 40 S C 1.207 175.808 174.600 0.002 0.000 1.032 40 S CA 0.573 58.776 58.200 0.004 0.000 0.960 40 S CB -0.421 62.780 63.200 0.002 0.000 0.900 40 S HN 0.641 nan 8.310 nan 0.000 0.469 41 E N 0.899 121.100 120.200 0.000 0.000 2.315 41 E HA -0.252 4.098 4.350 -0.000 0.000 0.215 41 E C 1.529 178.128 176.600 -0.001 0.000 1.069 41 E CA 1.503 57.903 56.400 -0.001 0.000 0.859 41 E CB -0.772 28.927 29.700 -0.002 0.000 0.743 41 E HN 0.708 nan 8.360 nan 0.000 0.469 42 G N 0.771 109.570 108.800 -0.001 0.000 2.192 42 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.193 42 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.193 42 G C 0.310 175.208 174.900 -0.005 0.000 0.999 42 G CA 0.221 45.319 45.100 -0.002 0.000 0.659 42 G HN 0.313 nan 8.290 nan 0.000 0.503 43 K N 0.384 120.781 120.400 -0.005 0.000 2.156 43 K HA 0.576 4.896 4.320 -0.000 0.000 0.242 43 K C 0.182 176.777 176.600 -0.008 0.000 1.033 43 K CA 0.723 57.007 56.287 -0.006 0.000 0.878 43 K CB 0.570 33.067 32.500 -0.005 0.000 1.057 43 K HN 0.187 nan 8.250 nan 0.000 0.505 44 T N 0.717 115.265 114.554 -0.011 0.000 2.903 44 T HA 0.537 4.887 4.350 -0.000 0.000 0.299 44 T C -1.575 173.116 174.700 -0.015 0.000 1.093 44 T CA -0.835 61.257 62.100 -0.014 0.000 1.002 44 T CB 0.928 69.785 68.868 -0.018 0.000 1.127 44 T HN 0.418 nan 8.240 nan 0.000 0.488 45 I N 2.358 122.917 120.570 -0.018 0.000 2.608 45 I HA 0.615 4.785 4.170 -0.000 0.000 0.295 45 I C -0.144 175.958 176.117 -0.026 0.000 1.049 45 I CA -0.031 61.258 61.300 -0.018 0.000 1.063 45 I CB 2.509 40.501 38.000 -0.013 0.000 1.248 45 I HN 0.696 nan 8.210 nan 0.000 0.424 46 T N 6.850 121.389 114.554 -0.025 0.000 2.902 46 T HA 0.617 4.967 4.350 -0.000 0.000 0.283 46 T C -0.361 174.323 174.700 -0.026 0.000 1.009 46 T CA -0.413 61.668 62.100 -0.031 0.000 1.051 46 T CB 0.827 69.678 68.868 -0.028 0.000 0.999 46 T HN 0.327 nan 8.240 nan 0.000 0.474 47 L N 1.894 123.096 121.223 -0.035 0.000 2.334 47 L HA 0.535 4.875 4.340 -0.000 0.000 0.270 47 L C 0.579 177.443 176.870 -0.009 0.000 1.018 47 L CA -1.027 53.803 54.840 -0.017 0.000 0.811 47 L CB 1.710 43.756 42.059 -0.021 0.000 1.271 47 L HN 0.597 nan 8.230 nan 0.000 0.443 48 T N -1.061 113.503 114.554 0.016 0.000 2.913 48 T HA 0.057 4.407 4.350 -0.000 0.000 0.287 48 T C 0.939 175.668 174.700 0.047 0.000 1.008 48 T CA -0.585 61.528 62.100 0.021 0.000 1.067 48 T CB 1.749 70.630 68.868 0.023 0.000 0.996 48 T HN 0.634 nan 8.240 nan 0.000 0.513 49 E N 0.550 120.773 120.200 0.039 0.000 2.331 49 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 49 E C 1.587 178.247 176.600 0.100 0.000 1.008 49 E CA 0.868 57.311 56.400 0.071 0.000 0.843 49 E CB 0.179 29.905 29.700 0.044 0.000 0.761 49 E HN 0.317 nan 8.360 nan 0.000 0.507 50 K N 0.571 121.009 120.400 0.063 0.000 1.992 50 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 50 K C 2.195 178.826 176.600 0.052 0.000 1.036 50 K CA 1.491 57.805 56.287 0.045 0.000 0.946 50 K CB -0.686 31.828 32.500 0.023 0.000 0.742 50 K HN 0.294 nan 8.250 nan 0.000 0.442 51 Q N -0.262 119.568 119.800 0.050 0.000 2.268 51 Q HA -0.246 4.094 4.340 -0.000 0.000 0.210 51 Q C 2.047 178.099 176.000 0.086 0.000 0.988 51 Q CA 1.802 57.633 55.803 0.046 0.000 0.883 51 Q CB -0.847 27.913 28.738 0.036 0.000 0.911 51 Q HN 0.476 nan 8.270 nan 0.000 0.430 52 Y N 1.741 122.031 120.300 -0.017 0.000 2.089 52 Y HA -0.247 4.302 4.550 -0.000 0.000 0.282 52 Y C 2.078 177.981 175.900 0.006 0.000 1.139 52 Y CA 1.552 59.647 58.100 -0.008 0.000 1.123 52 Y CB -0.148 38.302 38.460 -0.017 0.000 0.980 52 Y HN 0.043 nan 8.280 nan 0.000 0.493 53 L N 0.430 121.532 121.223 -0.201 0.000 2.011 53 L HA -0.364 3.976 4.340 -0.000 0.000 0.225 53 L C 2.558 179.270 176.870 -0.262 0.000 1.084 53 L CA 1.931 56.584 54.840 -0.312 0.000 0.791 53 L CB -0.963 41.022 42.059 -0.124 0.000 0.898 53 L HN 0.387 nan 8.230 nan 0.000 0.440 54 E N 0.159 120.276 120.200 -0.138 0.000 2.130 54 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 54 E C 2.122 178.631 176.600 -0.152 0.000 0.998 54 E CA 1.454 57.787 56.400 -0.112 0.000 0.806 54 E CB -0.462 29.203 29.700 -0.059 0.000 0.738 54 E HN 0.624 nan 8.360 nan 0.000 0.459 55 G N 1.492 110.201 108.800 -0.153 0.000 2.442 55 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 55 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 55 G C 1.618 176.163 174.900 -0.592 0.000 1.141 55 G CA 1.223 46.216 45.100 -0.179 0.000 0.763 55 G HN 0.277 nan 8.290 nan 0.000 0.554 56 K N 0.228 120.206 120.400 -0.703 0.000 1.975 56 K HA 0.004 4.324 4.320 -0.000 0.000 0.210 56 K C 2.516 178.944 176.600 -0.286 0.000 1.041 56 K CA 0.809 56.624 56.287 -0.787 0.000 0.942 56 K CB -0.343 31.903 32.500 -0.424 0.000 0.729 56 K HN 0.144 nan 8.250 nan 0.000 0.439 57 R N 0.540 120.929 120.500 -0.185 0.000 2.134 57 R HA -0.201 4.139 4.340 -0.000 0.000 0.248 57 R C 2.305 178.599 176.300 -0.010 0.000 1.143 57 R CA 1.773 57.834 56.100 -0.065 0.000 0.957 57 R CB -0.375 29.890 30.300 -0.059 0.000 0.867 57 R HN 0.302 nan 8.270 nan 0.000 0.441 58 L N 0.287 121.474 121.223 -0.060 0.000 1.976 58 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 58 L C 2.191 179.101 176.870 0.067 0.000 1.071 58 L CA 1.729 56.539 54.840 -0.049 0.000 0.746 58 L CB -1.290 40.720 42.059 -0.082 0.000 0.890 58 L HN 0.263 nan 8.230 nan 0.000 0.432 59 F N 0.806 120.660 119.950 -0.161 0.000 2.041 59 F HA -0.471 4.055 4.527 -0.000 0.000 0.296 59 F C 2.805 178.618 175.800 0.020 0.000 1.147 59 F CA 2.123 60.069 58.000 -0.091 0.000 1.214 59 F CB -0.107 38.748 39.000 -0.243 0.000 0.947 59 F HN 0.268 nan 8.300 nan 0.000 0.511 60 Q N -1.177 118.675 119.800 0.087 0.000 2.173 60 Q HA -0.319 4.021 4.340 -0.000 0.000 0.208 60 Q C 1.903 177.945 176.000 0.071 0.000 0.989 60 Q CA 2.190 58.007 55.803 0.023 0.000 0.872 60 Q CB -0.732 28.037 28.738 0.051 0.000 0.909 60 Q HN 0.666 nan 8.270 nan 0.000 0.420 61 Y N 0.700 120.981 120.300 -0.032 0.000 2.114 61 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 61 Y C 2.175 178.058 175.900 -0.027 0.000 1.143 61 Y CA 1.428 59.512 58.100 -0.026 0.000 1.135 61 Y CB -0.635 37.816 38.460 -0.014 0.000 0.980 61 Y HN 0.039 nan 8.280 nan 0.000 0.499 62 A N -1.254 121.790 122.820 0.374 0.000 1.975 62 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 62 A C 2.242 179.869 177.584 0.071 0.000 1.170 62 A CA 1.371 53.545 52.037 0.229 0.000 0.656 62 A CB -1.206 17.856 19.000 0.104 0.000 0.821 62 A HN 0.758 nan 8.150 nan 0.000 0.449 63 C N -3.995 115.251 119.300 -0.091 0.000 3.480 63 C HA 0.639 5.099 4.460 -0.000 0.000 0.480 63 C C 2.515 177.383 174.990 -0.203 0.000 1.410 63 C CA 0.445 59.335 59.018 -0.214 0.000 2.172 63 C CB -0.281 27.149 27.740 -0.517 0.000 3.162 63 C HN 0.742 nan 8.230 nan 0.000 0.635 64 A N 3.051 125.733 122.820 -0.230 0.000 1.865 64 A HA -0.333 3.987 4.320 -0.000 0.000 0.244 64 A C 2.339 179.885 177.584 -0.064 0.000 1.984 64 A CA 3.886 55.844 52.037 -0.131 0.000 0.785 64 A CB -1.766 17.198 19.000 -0.060 0.000 0.849 64 A HN 0.989 nan 8.150 nan 0.000 0.501 65 S N -1.593 114.087 115.700 -0.032 0.000 2.451 65 S HA -0.346 4.124 4.470 -0.000 0.000 0.272 65 S C 1.236 175.834 174.600 -0.003 0.000 1.136 65 S CA 1.518 59.716 58.200 -0.004 0.000 1.209 65 S CB -1.327 61.890 63.200 0.028 0.000 1.130 65 S HN 0.874 nan 8.310 nan 0.000 0.440 66 C N -1.809 117.495 119.300 0.006 0.000 3.188 66 C HA 0.542 5.002 4.460 -0.000 0.000 0.379 66 C C 0.916 175.920 174.990 0.023 0.000 2.263 66 C CA -0.876 58.144 59.018 0.004 0.000 1.616 66 C CB -0.215 27.551 27.740 0.043 0.000 2.632 66 C HN 0.670 nan 8.230 nan 0.000 0.488 67 H N -1.461 117.543 119.070 -0.109 0.000 2.767 67 H HA -0.158 4.398 4.556 -0.000 0.000 0.309 67 H C 0.118 175.392 175.328 -0.091 0.000 1.061 67 H CA 0.732 56.715 56.048 -0.109 0.000 1.166 67 H CB -1.452 28.254 29.762 -0.094 0.000 1.363 67 H HN 0.378 nan 8.280 nan 0.000 0.376 68 V N 0.122 120.038 119.914 0.003 0.000 2.924 68 V HA 0.193 4.313 4.120 -0.000 0.000 0.305 68 V C 1.844 177.988 176.094 0.083 0.000 1.073 68 V CA 1.262 63.599 62.300 0.062 0.000 1.098 68 V CB 1.452 33.304 31.823 0.047 0.000 1.000 68 V HN 0.759 nan 8.190 nan 0.000 0.484 69 G N 2.774 111.683 108.800 0.182 0.000 2.249 69 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.269 69 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.269 69 G C 1.140 176.015 174.900 -0.040 0.000 0.979 69 G CA 0.869 46.061 45.100 0.153 0.000 0.644 69 G HN 2.395 nan 8.290 nan 0.000 0.546 70 G N -1.946 106.644 108.800 -0.351 0.000 2.143 70 G HA2 0.110 4.070 3.960 -0.000 0.000 0.175 70 G HA3 0.110 4.070 3.960 -0.000 0.000 0.175 70 G C -0.018 174.478 174.900 -0.672 0.000 1.004 70 G CA 0.294 44.614 45.100 -1.300 0.000 0.671 70 G HN 1.664 nan 8.290 nan 0.000 0.512 71 I N 1.269 121.634 120.570 -0.342 0.000 2.582 71 I HA 0.635 4.805 4.170 -0.000 0.000 0.292 71 I C 0.284 176.181 176.117 -0.366 0.000 1.066 71 I CA -0.606 60.515 61.300 -0.298 0.000 1.053 71 I CB 2.011 39.908 38.000 -0.171 0.000 1.241 71 I HN 0.005 nan 8.210 nan 0.000 0.421 72 T N 7.383 121.645 114.554 -0.485 0.000 2.799 72 T HA 0.162 4.512 4.350 -0.000 0.000 0.296 72 T C 1.263 175.801 174.700 -0.269 0.000 0.947 72 T CA -0.125 61.640 62.100 -0.559 0.000 1.141 72 T CB 0.447 69.023 68.868 -0.486 0.000 0.891 72 T HN 0.544 nan 8.240 nan 0.000 0.533 73 K N 2.101 122.382 120.400 -0.198 0.000 2.116 73 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 73 K C 2.369 178.915 176.600 -0.090 0.000 1.052 73 K CA 0.939 57.159 56.287 -0.111 0.000 0.952 73 K CB -0.057 32.401 32.500 -0.070 0.000 0.729 73 K HN 0.465 nan 8.250 nan 0.000 0.446 74 T N 0.998 115.498 114.554 -0.090 0.000 2.803 74 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 74 T C 0.697 175.358 174.700 -0.065 0.000 1.052 74 T CA 1.117 63.178 62.100 -0.066 0.000 1.136 74 T CB -0.094 68.736 68.868 -0.063 0.000 0.864 74 T HN 0.127 nan 8.240 nan 0.000 0.467 75 N N 0.011 118.659 118.700 -0.086 0.000 2.699 75 N HA 0.152 4.892 4.740 -0.000 0.000 0.271 75 N C -2.600 172.848 175.510 -0.103 0.000 1.216 75 N CA -1.638 51.366 53.050 -0.076 0.000 0.844 75 N CB 1.958 40.413 38.487 -0.054 0.000 1.462 75 N HN -0.094 nan 8.380 nan 0.000 0.555 76 P HA -0.011 nan 4.420 nan 0.000 0.230 76 P C 0.647 177.888 177.300 -0.098 0.000 1.158 76 P CA 0.628 63.667 63.100 -0.102 0.000 0.769 76 P CB 0.497 32.148 31.700 -0.081 0.000 0.807 77 S N -0.525 115.120 115.700 -0.091 0.000 2.489 77 S HA 0.082 4.552 4.470 -0.000 0.000 0.228 77 S C 1.002 175.525 174.600 -0.129 0.000 0.995 77 S CA 0.375 58.518 58.200 -0.095 0.000 0.934 77 S CB -0.301 62.850 63.200 -0.080 0.000 0.771 77 S HN 0.171 nan 8.310 nan 0.000 0.522 78 L N 3.096 124.237 121.223 -0.135 0.000 2.313 78 L HA 0.466 4.805 4.340 -0.000 0.000 0.283 78 L C -0.590 176.187 176.870 -0.156 0.000 1.013 78 L CA -0.786 53.962 54.840 -0.153 0.000 0.816 78 L CB 1.386 43.376 42.059 -0.116 0.000 1.236 78 L HN 0.156 nan 8.230 nan 0.000 0.419 79 D N 3.098 123.416 120.400 -0.137 0.000 2.525 79 D HA 0.336 4.976 4.640 -0.000 0.000 0.249 79 D C 0.330 176.583 176.300 -0.078 0.000 1.072 79 D CA -0.666 53.240 54.000 -0.157 0.000 1.067 79 D CB 2.044 42.750 40.800 -0.158 0.000 1.282 79 D HN 0.312 nan 8.370 nan 0.000 0.587 80 L N -1.033 120.105 121.223 -0.141 0.000 2.693 80 L HA 0.161 4.501 4.340 -0.000 0.000 0.235 80 L C 1.066 178.021 176.870 0.143 0.000 1.127 80 L CA -0.461 54.408 54.840 0.048 0.000 0.914 80 L CB 0.028 42.182 42.059 0.158 0.000 1.193 80 L HN 0.060 nan 8.230 nan 0.000 0.502 81 R N 0.202 120.692 120.500 -0.015 0.000 2.829 81 R HA -0.066 4.274 4.340 -0.000 0.000 0.267 81 R C 1.256 177.695 176.300 0.231 0.000 0.985 81 R CA 0.449 56.650 56.100 0.169 0.000 1.128 81 R CB 0.051 30.393 30.300 0.071 0.000 1.010 81 R HN 0.032 nan 8.270 nan 0.000 0.449 82 T N 1.852 116.543 114.554 0.227 0.000 2.639 82 T HA -0.131 4.219 4.350 -0.000 0.000 0.261 82 T C 1.461 176.235 174.700 0.124 0.000 1.053 82 T CA 1.421 63.614 62.100 0.154 0.000 1.158 82 T CB -0.131 68.799 68.868 0.104 0.000 0.863 82 T HN 0.492 nan 8.240 nan 0.000 0.413 83 E N 1.148 121.411 120.200 0.105 0.000 2.103 83 E HA -0.204 4.146 4.350 -0.000 0.000 0.229 83 E C 2.423 179.096 176.600 0.121 0.000 1.061 83 E CA 2.166 58.623 56.400 0.094 0.000 0.916 83 E CB -1.225 28.524 29.700 0.080 0.000 0.806 83 E HN 0.444 nan 8.360 nan 0.000 0.489 84 T N 1.310 115.943 114.554 0.131 0.000 2.602 84 T HA -0.284 4.066 4.350 -0.000 0.000 0.264 84 T C 1.956 176.815 174.700 0.265 0.000 1.085 84 T CA 2.050 64.261 62.100 0.185 0.000 1.164 84 T CB -0.764 68.171 68.868 0.111 0.000 0.860 84 T HN 0.068 nan 8.240 nan 0.000 0.442 85 L N 1.084 122.435 121.223 0.213 0.000 1.963 85 L HA -0.244 4.096 4.340 -0.000 0.000 0.220 85 L C 3.112 180.071 176.870 0.148 0.000 1.076 85 L CA 1.793 56.756 54.840 0.206 0.000 0.772 85 L CB -0.948 41.210 42.059 0.165 0.000 0.892 85 L HN 0.325 nan 8.230 nan 0.000 0.435 86 A N -0.350 122.536 122.820 0.110 0.000 1.948 86 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 86 A C 2.079 179.688 177.584 0.041 0.000 1.177 86 A CA 1.958 54.034 52.037 0.065 0.000 0.636 86 A CB -0.743 18.292 19.000 0.058 0.000 0.815 86 A HN 0.341 nan 8.150 nan 0.000 0.449 87 L N -0.655 120.615 121.223 0.078 0.000 2.478 87 L HA 0.179 4.519 4.340 -0.000 0.000 0.223 87 L C 1.761 178.540 176.870 -0.152 0.000 1.140 87 L CA 0.748 55.616 54.840 0.047 0.000 0.842 87 L CB -1.082 41.073 42.059 0.160 0.000 0.953 87 L HN 0.392 nan 8.230 nan 0.000 0.452 88 A N -0.404 122.308 122.820 -0.181 0.000 2.364 88 A HA 0.477 4.797 4.320 -0.000 0.000 0.258 88 A C 0.441 177.784 177.584 -0.402 0.000 1.131 88 A CA 0.559 52.220 52.037 -0.627 0.000 0.800 88 A CB -0.111 18.859 19.000 -0.050 0.000 1.086 88 A HN 0.353 nan 8.150 nan 0.000 0.508 89 T N -1.292 113.047 114.554 -0.358 0.000 3.483 89 T HA 0.561 4.911 4.350 -0.000 0.000 0.329 89 T C -3.032 171.596 174.700 -0.120 0.000 1.014 89 T CA -1.097 60.890 62.100 -0.189 0.000 1.056 89 T CB 1.480 70.237 68.868 -0.184 0.000 1.090 89 T HN 0.579 nan 8.240 nan 0.000 0.460 90 P HA 0.276 nan 4.420 nan 0.000 0.269 90 P C -2.664 174.615 177.300 -0.034 0.000 1.215 90 P CA -1.117 61.953 63.100 -0.050 0.000 0.780 90 P CB -0.603 31.078 31.700 -0.033 0.000 0.898 91 P HA 0.022 nan 4.420 nan 0.000 0.264 91 P C 0.303 177.629 177.300 0.043 0.000 1.179 91 P CA 0.592 63.691 63.100 -0.001 0.000 0.763 91 P CB 0.153 31.855 31.700 0.003 0.000 0.806 92 R N 1.994 122.542 120.500 0.080 0.000 2.727 92 R HA 0.110 4.450 4.340 -0.000 0.000 0.410 92 R C -0.112 176.256 176.300 0.113 0.000 1.101 92 R CA 0.029 56.205 56.100 0.126 0.000 1.045 92 R CB -0.401 30.024 30.300 0.210 0.000 1.380 92 R HN 0.429 nan 8.270 nan 0.000 0.587 93 D N -0.537 119.911 120.400 0.081 0.000 2.738 93 D HA 0.075 4.715 4.640 -0.000 0.000 0.246 93 D C -0.791 175.536 176.300 0.046 0.000 1.270 93 D CA -0.384 53.657 54.000 0.069 0.000 0.833 93 D CB -0.140 40.697 40.800 0.061 0.000 1.040 93 D HN 0.163 nan 8.370 nan 0.000 0.487 94 N N -1.264 117.465 118.700 0.047 0.000 2.745 94 N HA 0.169 4.909 4.740 -0.000 0.000 0.256 94 N C 0.529 176.059 175.510 0.034 0.000 1.268 94 N CA -0.828 52.240 53.050 0.030 0.000 0.887 94 N CB 0.438 38.938 38.487 0.023 0.000 1.575 94 N HN -0.186 nan 8.380 nan 0.000 0.496 95 I N 0.262 120.845 120.570 0.021 0.000 2.113 95 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 95 I C 1.672 177.807 176.117 0.030 0.000 1.064 95 I CA 1.605 62.918 61.300 0.022 0.000 1.320 95 I CB -0.178 37.828 38.000 0.010 0.000 1.028 95 I HN 0.613 nan 8.210 nan 0.000 0.406 96 E N 0.787 121.002 120.200 0.025 0.000 2.085 96 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 96 E C 2.215 178.840 176.600 0.041 0.000 0.994 96 E CA 1.458 57.873 56.400 0.027 0.000 0.801 96 E CB -0.625 29.085 29.700 0.018 0.000 0.743 96 E HN 0.621 nan 8.360 nan 0.000 0.453 97 G N 1.581 110.410 108.800 0.050 0.000 2.480 97 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 97 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 97 G C 1.636 176.610 174.900 0.123 0.000 1.200 97 G CA 0.817 45.962 45.100 0.074 0.000 0.782 97 G HN 0.138 nan 8.290 nan 0.000 0.554 98 L N 0.443 121.737 121.223 0.118 0.000 2.131 98 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 98 L C 3.001 179.953 176.870 0.137 0.000 1.092 98 L CA 0.673 55.595 54.840 0.137 0.000 0.759 98 L CB -0.744 41.364 42.059 0.082 0.000 0.903 98 L HN 0.085 nan 8.230 nan 0.000 0.435 99 V N -0.318 119.650 119.914 0.090 0.000 2.295 99 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 99 V C 2.404 178.543 176.094 0.074 0.000 1.049 99 V CA 1.953 64.294 62.300 0.069 0.000 1.024 99 V CB -0.538 31.311 31.823 0.042 0.000 0.648 99 V HN 0.545 nan 8.190 nan 0.000 0.447 100 D N -0.736 119.705 120.400 0.069 0.000 2.137 100 D HA -0.292 4.348 4.640 -0.000 0.000 0.189 100 D C 2.022 178.350 176.300 0.046 0.000 0.998 100 D CA 2.238 56.260 54.000 0.036 0.000 0.839 100 D CB -0.318 40.494 40.800 0.021 0.000 0.962 100 D HN 0.512 nan 8.370 nan 0.000 0.446 101 Y N 0.263 120.549 120.300 -0.024 0.000 2.002 101 Y HA -0.319 4.231 4.550 -0.000 0.000 0.268 101 Y C 2.802 178.649 175.900 -0.089 0.000 1.177 101 Y CA 2.315 60.379 58.100 -0.060 0.000 1.111 101 Y CB -0.319 38.114 38.460 -0.045 0.000 0.952 101 Y HN -0.000 nan 8.280 nan 0.000 0.491 102 M N -0.108 119.606 119.600 0.191 0.000 2.521 102 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 102 M C 1.655 177.987 176.300 0.055 0.000 1.068 102 M CA 1.650 57.008 55.300 0.096 0.000 1.060 102 M CB -0.061 32.582 32.600 0.073 0.000 1.398 102 M HN 0.166 nan 8.290 nan 0.000 0.473 103 K N -0.820 119.603 120.400 0.038 0.000 2.172 103 K HA 0.132 4.452 4.320 -0.000 0.000 0.203 103 K C 0.559 177.152 176.600 -0.012 0.000 1.040 103 K CA 0.493 56.788 56.287 0.013 0.000 0.974 103 K CB 0.299 32.804 32.500 0.008 0.000 0.857 103 K HN 0.288 nan 8.250 nan 0.000 0.464 104 N N 1.579 120.251 118.700 -0.046 0.000 2.519 104 N HA 0.219 4.959 4.740 -0.000 0.000 0.286 104 N C -2.968 172.416 175.510 -0.210 0.000 1.079 104 N CA -1.649 51.346 53.050 -0.092 0.000 0.878 104 N CB 2.145 40.582 38.487 -0.083 0.000 1.375 104 N HN -0.146 nan 8.380 nan 0.000 0.514 105 P HA 0.211 nan 4.420 nan 0.000 0.285 105 P C -0.985 176.078 177.300 -0.395 0.000 1.259 105 P CA 0.031 62.847 63.100 -0.473 0.000 0.794 105 P CB 1.584 33.142 31.700 -0.235 0.000 0.940 106 T N -1.438 112.765 114.554 -0.586 0.000 2.894 106 T HA 0.497 4.847 4.350 -0.000 0.000 0.309 106 T C 0.228 174.835 174.700 -0.155 0.000 1.208 106 T CA -0.602 61.338 62.100 -0.266 0.000 1.016 106 T CB 0.738 69.480 68.868 -0.210 0.000 1.192 106 T HN 0.449 nan 8.240 nan 0.000 0.491 107 T N 0.428 114.983 114.554 0.002 0.000 2.640 107 T HA 0.309 4.659 4.350 -0.000 0.000 0.316 107 T C 0.268 175.074 174.700 0.178 0.000 1.036 107 T CA -0.450 61.724 62.100 0.123 0.000 1.009 107 T CB -0.089 68.845 68.868 0.111 0.000 1.017 107 T HN 0.595 nan 8.240 nan 0.000 0.530 108 Y N 2.006 122.353 120.300 0.078 0.000 2.279 108 Y HA 0.230 4.780 4.550 -0.000 0.000 0.350 108 Y C 0.865 176.788 175.900 0.038 0.000 1.288 108 Y CA 0.271 58.415 58.100 0.074 0.000 1.547 108 Y CB -0.241 38.263 38.460 0.073 0.000 1.381 108 Y HN 1.154 nan 8.280 nan 0.000 0.630 109 D N 0.258 120.621 120.400 -0.062 0.000 5.987 109 D HA -0.118 4.522 4.640 -0.000 0.000 0.250 109 D C 0.556 176.844 176.300 -0.020 0.000 1.479 109 D CA 0.992 54.965 54.000 -0.046 0.000 1.520 109 D CB -0.940 39.878 40.800 0.029 0.000 0.811 109 D HN 1.033 nan 8.370 nan 0.000 0.466 110 G N 2.673 111.445 108.800 -0.046 0.000 2.668 110 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.838 110 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.838 110 G C 0.442 175.326 174.900 -0.028 0.000 1.199 110 G CA 1.461 46.539 45.100 -0.036 0.000 0.869 110 G HN 1.193 nan 8.290 nan 0.000 0.699 111 E N -0.583 119.604 120.200 -0.021 0.000 2.623 111 E HA 0.108 4.458 4.350 -0.000 0.000 0.275 111 E C 0.617 177.209 176.600 -0.014 0.000 1.279 111 E CA 1.299 57.687 56.400 -0.019 0.000 1.161 111 E CB 0.039 29.732 29.700 -0.012 0.000 1.060 111 E HN 0.650 nan 8.360 nan 0.000 0.485 112 Q N 0.391 120.183 119.800 -0.015 0.000 2.150 112 Q HA -0.141 4.199 4.340 -0.000 0.000 0.295 112 Q C -1.311 174.676 176.000 -0.022 0.000 1.014 112 Q CA 0.477 56.274 55.803 -0.009 0.000 0.616 112 Q CB -1.079 27.662 28.738 0.006 0.000 0.797 112 Q HN 0.700 nan 8.270 nan 0.000 0.323 113 E N 2.662 122.847 120.200 -0.026 0.000 2.104 113 E HA 0.097 4.447 4.350 -0.000 0.000 0.278 113 E C 0.653 177.240 176.600 -0.022 0.000 1.127 113 E CA -0.222 56.155 56.400 -0.038 0.000 0.897 113 E CB 0.479 30.159 29.700 -0.033 0.000 1.043 113 E HN 0.284 nan 8.360 nan 0.000 0.410 114 I N 3.882 124.438 120.570 -0.023 0.000 3.261 114 I HA 0.130 4.300 4.170 -0.000 0.000 0.341 114 I C 0.819 176.958 176.117 0.038 0.000 1.355 114 I CA 0.020 61.331 61.300 0.020 0.000 1.070 114 I CB -0.039 37.996 38.000 0.059 0.000 1.742 114 I HN 0.483 nan 8.210 nan 0.000 0.498 115 A N 1.327 124.154 122.820 0.011 0.000 2.030 115 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 115 A C 2.003 179.607 177.584 0.034 0.000 1.164 115 A CA 0.642 52.693 52.037 0.025 0.000 0.697 115 A CB -0.276 18.725 19.000 0.002 0.000 0.827 115 A HN 0.531 nan 8.150 nan 0.000 0.457 116 E N -0.624 119.587 120.200 0.018 0.000 2.515 116 E HA -0.019 4.331 4.350 -0.000 0.000 0.201 116 E C 0.983 177.579 176.600 -0.008 0.000 1.071 116 E CA 0.999 57.402 56.400 0.005 0.000 0.880 116 E CB 0.034 29.735 29.700 0.001 0.000 0.828 116 E HN 0.326 nan 8.360 nan 0.000 0.540 117 V N -1.202 118.721 119.914 0.014 0.000 3.177 117 V HA 0.016 4.136 4.120 -0.000 0.000 0.219 117 V C 0.255 176.359 176.094 0.016 0.000 1.344 117 V CA -0.101 62.192 62.300 -0.012 0.000 1.324 117 V CB 0.392 32.219 31.823 0.007 0.000 1.165 117 V HN 0.259 nan 8.190 nan 0.000 0.510 118 H N 3.363 122.436 119.070 0.004 0.000 3.004 118 H HA 0.303 4.859 4.556 -0.000 0.000 0.267 118 H C -2.685 172.675 175.328 0.054 0.000 1.165 118 H CA -2.721 53.358 56.048 0.052 0.000 1.450 118 H CB 0.888 30.742 29.762 0.153 0.000 1.488 118 H HN 0.159 nan 8.280 nan 0.000 0.478 119 P HA -0.036 nan 4.420 nan 0.000 0.261 119 P C -0.770 176.713 177.300 0.305 0.000 1.165 119 P CA 0.800 64.057 63.100 0.261 0.000 0.759 119 P CB 0.603 32.443 31.700 0.233 0.000 0.772 120 S N 2.056 117.848 115.700 0.153 0.000 2.547 120 S HA 0.159 4.629 4.470 -0.000 0.000 0.270 120 S C 0.646 175.287 174.600 0.067 0.000 1.150 120 S CA -0.656 57.595 58.200 0.084 0.000 0.850 120 S CB 0.855 64.066 63.200 0.018 0.000 1.118 120 S HN 0.214 nan 8.310 nan 0.000 0.461 121 L N 1.715 122.969 121.223 0.052 0.000 2.171 121 L HA -0.174 4.166 4.340 -0.000 0.000 0.216 121 L C 2.628 179.519 176.870 0.036 0.000 1.084 121 L CA 1.918 56.782 54.840 0.041 0.000 0.771 121 L CB -0.909 41.167 42.059 0.029 0.000 0.890 121 L HN 0.693 nan 8.230 nan 0.000 0.437 122 R N 0.335 120.852 120.500 0.027 0.000 2.061 122 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 122 R C 0.947 177.268 176.300 0.035 0.000 1.140 122 R CA 0.944 57.056 56.100 0.021 0.000 0.940 122 R CB -0.878 29.426 30.300 0.006 0.000 0.839 122 R HN 0.278 nan 8.270 nan 0.000 0.429 123 S N 1.126 116.854 115.700 0.047 0.000 4.001 123 S HA -0.135 4.335 4.470 -0.000 0.000 0.457 123 S C 0.276 174.913 174.600 0.062 0.000 0.787 123 S CA 0.311 58.548 58.200 0.061 0.000 1.758 123 S CB -0.626 62.630 63.200 0.094 0.000 1.159 123 S HN 0.455 nan 8.310 nan 0.000 0.562 124 A N 5.119 127.967 122.820 0.048 0.000 3.320 124 A HA -0.009 4.311 4.320 -0.000 0.000 0.263 124 A C 1.183 178.804 177.584 0.061 0.000 2.137 124 A CA 0.865 52.930 52.037 0.046 0.000 1.600 124 A CB -0.834 18.187 19.000 0.036 0.000 0.733 124 A HN 0.965 nan 8.150 nan 0.000 0.589 125 D N -1.554 118.888 120.400 0.071 0.000 3.028 125 D HA -0.210 4.430 4.640 -0.000 0.000 0.211 125 D C 0.253 176.625 176.300 0.121 0.000 1.136 125 D CA 1.540 55.592 54.000 0.085 0.000 0.987 125 D CB -1.530 39.310 40.800 0.066 0.000 1.128 125 D HN 0.738 nan 8.370 nan 0.000 0.406 126 I N 0.683 121.329 120.570 0.126 0.000 2.741 126 I HA -0.134 4.036 4.170 -0.000 0.000 0.288 126 I C 0.531 176.835 176.117 0.312 0.000 1.192 126 I CA 0.105 61.513 61.300 0.179 0.000 1.426 126 I CB -0.181 37.875 38.000 0.093 0.000 1.367 126 I HN -0.052 nan 8.210 nan 0.000 0.563 127 F N 7.195 127.172 119.950 0.044 0.000 2.695 127 F HA -0.130 4.397 4.527 -0.000 0.000 0.305 127 F C -0.983 174.857 175.800 0.068 0.000 1.044 127 F CA -0.148 57.882 58.000 0.049 0.000 1.049 127 F CB -1.444 37.587 39.000 0.051 0.000 1.267 127 F HN 0.520 nan 8.300 nan 0.000 0.828 128 P HA -0.275 nan 4.420 nan 0.000 0.219 128 P C 1.420 178.809 177.300 0.149 0.000 1.147 128 P CA 1.860 65.031 63.100 0.118 0.000 0.821 128 P CB 0.097 31.836 31.700 0.066 0.000 0.771 129 K N -1.215 119.294 120.400 0.182 0.000 2.242 129 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 129 K C 2.079 178.819 176.600 0.234 0.000 1.045 129 K CA 1.370 57.857 56.287 0.333 0.000 0.930 129 K CB -0.337 32.368 32.500 0.343 0.000 0.726 129 K HN 0.221 nan 8.250 nan 0.000 0.462 130 M N 0.056 119.755 119.600 0.165 0.000 2.388 130 M HA -0.012 4.468 4.480 -0.000 0.000 0.265 130 M C 1.760 178.100 176.300 0.066 0.000 1.088 130 M CA 1.198 56.560 55.300 0.102 0.000 1.134 130 M CB -0.604 32.068 32.600 0.119 0.000 1.384 130 M HN 0.086 nan 8.290 nan 0.000 0.447 131 R N 0.601 121.148 120.500 0.078 0.000 2.113 131 R HA -0.198 4.142 4.340 -0.000 0.000 0.244 131 R C 1.949 178.270 176.300 0.034 0.000 1.142 131 R CA 1.648 57.781 56.100 0.056 0.000 0.953 131 R CB -0.669 29.669 30.300 0.062 0.000 0.860 131 R HN 0.451 nan 8.270 nan 0.000 0.438 132 N N 1.052 119.771 118.700 0.030 0.000 2.047 132 N HA -0.081 4.659 4.740 -0.000 0.000 0.193 132 N C 0.563 176.057 175.510 -0.025 0.000 1.055 132 N CA 0.635 53.688 53.050 0.004 0.000 0.847 132 N CB -0.804 37.685 38.487 0.004 0.000 1.038 132 N HN -0.051 nan 8.380 nan 0.000 0.427 133 L N 0.608 121.791 121.223 -0.066 0.000 2.832 133 L HA -0.155 4.185 4.340 -0.000 0.000 0.334 133 L C 1.055 177.905 176.870 -0.033 0.000 1.254 133 L CA 1.155 55.952 54.840 -0.071 0.000 0.844 133 L CB -0.651 41.363 42.059 -0.074 0.000 1.090 133 L HN 0.239 nan 8.230 nan 0.000 0.550 134 T N -0.646 113.889 114.554 -0.031 0.000 2.669 134 T HA 0.376 4.726 4.350 -0.000 0.000 0.283 134 T C 0.773 175.466 174.700 -0.012 0.000 1.019 134 T CA -0.358 61.733 62.100 -0.015 0.000 1.039 134 T CB 1.350 70.210 68.868 -0.013 0.000 1.374 134 T HN 0.661 nan 8.240 nan 0.000 0.523 135 E N 0.947 121.143 120.200 -0.006 0.000 2.033 135 E HA -0.120 4.230 4.350 -0.000 0.000 0.199 135 E C 1.983 178.579 176.600 -0.006 0.000 1.011 135 E CA 1.917 58.316 56.400 -0.002 0.000 0.815 135 E CB -0.127 29.572 29.700 -0.000 0.000 0.755 135 E HN 0.566 nan 8.360 nan 0.000 0.451 136 K N 0.130 120.524 120.400 -0.009 0.000 2.144 136 K HA -0.261 4.059 4.320 -0.000 0.000 0.209 136 K C 1.431 178.022 176.600 -0.016 0.000 1.047 136 K CA 1.987 58.267 56.287 -0.011 0.000 0.927 136 K CB -0.126 32.366 32.500 -0.013 0.000 0.716 136 K HN 0.199 nan 8.250 nan 0.000 0.454 137 D N 0.477 120.863 120.400 -0.025 0.000 2.084 137 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 137 D C 2.118 178.405 176.300 -0.021 0.000 0.981 137 D CA 1.153 55.131 54.000 -0.037 0.000 0.841 137 D CB -0.272 40.491 40.800 -0.062 0.000 0.997 137 D HN 0.224 nan 8.370 nan 0.000 0.454 138 L N 1.433 122.651 121.223 -0.009 0.000 2.042 138 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 138 L C 2.785 179.663 176.870 0.014 0.000 1.076 138 L CA 0.960 55.806 54.840 0.009 0.000 0.749 138 L CB -0.987 41.082 42.059 0.017 0.000 0.893 138 L HN 0.008 nan 8.230 nan 0.000 0.432 139 V N -2.154 117.765 119.914 0.009 0.000 2.469 139 V HA -0.209 3.911 4.120 -0.000 0.000 0.251 139 V C 2.511 178.611 176.094 0.011 0.000 1.064 139 V CA 1.633 63.939 62.300 0.010 0.000 1.066 139 V CB -1.158 30.668 31.823 0.006 0.000 0.667 139 V HN 0.325 nan 8.190 nan 0.000 0.461 140 A N 1.009 123.833 122.820 0.007 0.000 1.850 140 A HA 0.080 4.400 4.320 -0.000 0.000 0.212 140 A C 2.110 179.704 177.584 0.017 0.000 1.208 140 A CA 1.512 53.557 52.037 0.013 0.000 0.609 140 A CB -0.660 18.339 19.000 -0.001 0.000 0.860 140 A HN 0.481 nan 8.150 nan 0.000 0.448 141 I N 0.460 121.032 120.570 0.004 0.000 2.093 141 I HA -0.421 3.749 4.170 -0.000 0.000 0.239 141 I C 2.968 179.088 176.117 0.005 0.000 1.026 141 I CA 1.714 63.017 61.300 0.005 0.000 1.295 141 I CB -0.642 37.392 38.000 0.056 0.000 1.007 141 I HN 0.378 nan 8.210 nan 0.000 0.401 142 A N 0.945 123.778 122.820 0.021 0.000 1.894 142 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 142 A C 2.463 180.041 177.584 -0.009 0.000 1.237 142 A CA 2.824 54.872 52.037 0.018 0.000 0.660 142 A CB -1.879 17.137 19.000 0.026 0.000 0.835 142 A HN 0.562 nan 8.150 nan 0.000 0.461 143 G N -1.680 107.119 108.800 -0.001 0.000 2.476 143 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.218 143 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.218 143 G C 1.428 176.297 174.900 -0.052 0.000 1.164 143 G CA 1.659 46.748 45.100 -0.020 0.000 0.768 143 G HN 0.857 nan 8.290 nan 0.000 0.560 144 H N 0.083 119.079 119.070 -0.123 0.000 2.492 144 H HA -0.042 4.514 4.556 -0.000 0.000 0.296 144 H C 2.262 177.344 175.328 -0.410 0.000 1.095 144 H CA 1.381 57.304 56.048 -0.208 0.000 1.281 144 H CB -0.001 29.554 29.762 -0.344 0.000 1.374 144 H HN 0.353 nan 8.280 nan 0.000 0.545 145 I N -0.518 119.888 120.570 -0.273 0.000 2.333 145 I HA -0.147 4.023 4.170 -0.000 0.000 0.246 145 I C 2.097 178.107 176.117 -0.179 0.000 1.106 145 I CA 0.910 62.098 61.300 -0.186 0.000 1.411 145 I CB -0.247 37.775 38.000 0.037 0.000 1.082 145 I HN 0.270 nan 8.210 nan 0.000 0.420 146 L N -1.169 119.968 121.223 -0.144 0.000 2.209 146 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 146 L C 2.374 179.103 176.870 -0.236 0.000 1.094 146 L CA 0.336 55.104 54.840 -0.119 0.000 0.790 146 L CB -0.458 41.562 42.059 -0.065 0.000 0.932 146 L HN 0.017 nan 8.230 nan 0.000 0.447 147 V N -0.606 119.121 119.914 -0.312 0.000 2.307 147 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 147 V C 2.531 178.323 176.094 -0.502 0.000 1.045 147 V CA 1.451 63.525 62.300 -0.377 0.000 1.024 147 V CB -0.436 31.145 31.823 -0.403 0.000 0.651 147 V HN 0.371 nan 8.190 nan 0.000 0.449 148 E N 0.157 119.908 120.200 -0.747 0.000 2.048 148 E HA -0.211 4.139 4.350 -0.000 0.000 0.202 148 E C 0.316 176.469 176.600 -0.745 0.000 1.021 148 E CA 2.409 58.239 56.400 -0.949 0.000 0.825 148 E CB -1.899 26.716 29.700 -1.809 0.000 0.756 148 E HN 0.503 nan 8.360 nan 0.000 0.454 149 P HA -0.184 nan 4.420 nan 0.000 0.216 149 P C 1.128 178.323 177.300 -0.175 0.000 1.153 149 P CA 1.611 64.546 63.100 -0.276 0.000 0.858 149 P CB -0.166 31.523 31.700 -0.018 0.000 0.789 150 K N -1.101 119.176 120.400 -0.205 0.000 2.160 150 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 150 K C 2.144 178.654 176.600 -0.150 0.000 1.047 150 K CA 1.079 57.273 56.287 -0.155 0.000 0.930 150 K CB -0.386 32.010 32.500 -0.173 0.000 0.720 150 K HN 0.186 nan 8.250 nan 0.000 0.450 151 I N 1.261 121.713 120.570 -0.197 0.000 2.201 151 I HA -0.108 4.062 4.170 -0.000 0.000 0.233 151 I C 1.228 177.284 176.117 -0.102 0.000 1.067 151 I CA 0.858 62.063 61.300 -0.158 0.000 1.354 151 I CB -0.777 37.107 38.000 -0.193 0.000 1.108 151 I HN 0.050 nan 8.210 nan 0.000 0.411 152 L N 1.382 122.547 121.223 -0.097 0.000 2.342 152 L HA 0.235 4.575 4.340 -0.000 0.000 0.285 152 L C 1.732 178.587 176.870 -0.025 0.000 1.095 152 L CA -0.225 54.596 54.840 -0.032 0.000 0.843 152 L CB 0.226 42.307 42.059 0.037 0.000 1.201 152 L HN 0.329 nan 8.230 nan 0.000 0.445 153 G N 3.802 112.574 108.800 -0.046 0.000 2.869 153 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.240 153 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.240 153 G C 0.646 175.513 174.900 -0.054 0.000 1.143 153 G CA 1.782 46.847 45.100 -0.059 0.000 0.749 153 G HN 0.976 nan 8.290 nan 0.000 0.646 154 D N -2.887 117.449 120.400 -0.108 0.000 2.656 154 D HA 0.025 4.665 4.640 -0.000 0.000 0.384 154 D C 1.181 177.356 176.300 -0.209 0.000 1.347 154 D CA 0.052 54.002 54.000 -0.083 0.000 0.970 154 D CB -1.069 39.656 40.800 -0.125 0.000 1.549 154 D HN 0.413 nan 8.370 nan 0.000 0.401 155 K N 0.191 120.453 120.400 -0.230 0.000 2.519 155 K HA -0.037 4.283 4.320 -0.000 0.000 0.196 155 K C 1.148 177.810 176.600 0.104 0.000 1.041 155 K CA 0.732 56.917 56.287 -0.170 0.000 0.954 155 K CB -0.060 32.420 32.500 -0.034 0.000 0.774 155 K HN 0.415 nan 8.250 nan 0.000 0.480 156 W N 0.774 122.028 121.300 -0.076 0.000 2.436 156 W HA -0.094 4.566 4.660 -0.000 0.000 0.284 156 W C 1.318 177.866 176.519 0.047 0.000 1.225 156 W CA 1.217 58.558 57.345 -0.008 0.000 1.271 156 W CB 0.175 29.617 29.460 -0.031 0.000 1.114 156 W HN 0.120 nan 8.180 nan 0.000 0.559 157 G N -0.033 108.707 108.800 -0.100 0.000 2.641 157 G HA2 0.101 4.061 3.960 -0.000 0.000 0.207 157 G HA3 0.101 4.061 3.960 -0.000 0.000 0.207 157 G C 0.628 175.525 174.900 -0.005 0.000 1.137 157 G CA 0.408 45.398 45.100 -0.183 0.000 0.824 157 G HN 0.192 nan 8.290 nan 0.000 0.547 158 G N 0.812 109.745 108.800 0.221 0.000 2.393 158 G HA2 0.499 4.459 3.960 -0.000 0.000 0.311 158 G HA3 0.499 4.459 3.960 -0.000 0.000 0.311 158 G C 0.408 175.571 174.900 0.438 0.000 1.067 158 G CA 0.233 45.565 45.100 0.387 0.000 1.000 158 G HN 0.403 nan 8.290 nan 0.000 0.422 159 G N 1.020 109.956 108.800 0.227 0.000 2.483 159 G HA2 0.404 4.364 3.960 -0.000 0.000 0.248 159 G HA3 0.404 4.364 3.960 -0.000 0.000 0.248 159 G C 0.739 175.554 174.900 -0.143 0.000 1.248 159 G CA 0.404 45.669 45.100 0.275 0.000 0.838 159 G HN 1.054 nan 8.290 nan 0.000 0.566 160 K N 0.008 119.779 120.400 -1.049 0.000 8.070 160 K HA -0.302 4.018 4.320 -0.000 0.000 0.487 160 K C 1.828 178.048 176.600 -0.634 0.000 0.363 160 K CA 2.019 57.605 56.287 -1.169 0.000 1.957 160 K CB -1.483 30.697 32.500 -0.535 0.000 0.676 160 K HN 0.326 nan 8.250 nan 0.000 0.908 161 V N 0.818 120.483 119.914 -0.415 0.000 2.392 161 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 161 V C 1.826 177.663 176.094 -0.428 0.000 1.059 161 V CA 2.248 64.285 62.300 -0.438 0.000 1.051 161 V CB -0.614 30.866 31.823 -0.572 0.000 0.658 161 V HN 0.328 nan 8.190 nan 0.000 0.455 162 Y N -2.589 117.767 120.300 0.093 0.000 3.352 162 Y HA 0.411 4.961 4.550 -0.000 0.000 0.249 162 Y C 0.701 176.818 175.900 0.362 0.000 0.874 162 Y CA -0.768 57.458 58.100 0.210 0.000 1.090 162 Y CB -0.690 37.911 38.460 0.236 0.000 1.167 162 Y HN 0.099 nan 8.280 nan 0.000 0.495 163 Y N 0.000 120.444 120.300 0.240 0.000 2.660 163 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 163 Y CA 0.000 58.181 58.100 0.135 0.000 1.940 163 Y CB 0.000 38.513 38.460 0.088 0.000 1.050 163 Y HN 0.000 nan 8.280 nan 0.000 0.758