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 2w5p_1_B DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPTD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GIIGIYVDGQ QTNTPPGNYT LTLTGGYWAK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.313 174.900 -0.978 0.000 0.946 0 G CA 0.000 44.731 45.100 -0.615 0.000 0.502 1 S N 0.385 115.293 115.700 -1.321 0.000 2.575 1 S HA 0.685 5.154 4.470 -0.002 0.000 0.278 1 S C -1.331 172.890 174.600 -0.632 0.000 1.139 1 S CA -0.625 57.127 58.200 -0.747 0.000 0.954 1 S CB 0.929 63.873 63.200 -0.427 0.000 1.054 1 S HN 0.986 nan 8.310 nan 0.000 0.483 2 F N 4.049 123.738 119.950 -0.434 0.000 2.411 2 F HA 0.550 5.075 4.527 -0.003 0.000 0.350 2 F C 0.168 175.815 175.800 -0.255 0.000 1.114 2 F CA 0.012 57.877 58.000 -0.224 0.000 1.135 2 F CB 1.157 40.136 39.000 -0.035 0.000 1.120 2 F HN 0.417 nan 8.300 nan 0.000 0.495 3 T N 8.065 121.967 114.554 -1.086 0.000 2.788 3 T HA 0.306 4.655 4.350 -0.002 0.000 0.296 3 T C -2.646 171.201 174.700 -1.422 0.000 1.009 3 T CA -1.408 60.049 62.100 -1.072 0.000 0.949 3 T CB 1.059 69.230 68.868 -1.162 0.000 0.946 3 T HN 0.319 nan 8.240 nan 0.000 0.453 4 P HA 0.268 nan 4.420 nan 0.000 0.267 4 P C -0.479 176.622 177.300 -0.332 0.000 1.209 4 P CA -0.073 62.741 63.100 -0.477 0.000 0.763 4 P CB 0.529 32.203 31.700 -0.043 0.000 0.816 5 S N 2.531 118.111 115.700 -0.200 0.000 2.441 5 S HA 0.594 5.063 4.470 -0.002 0.000 0.187 5 S C -0.517 174.114 174.600 0.051 0.000 0.917 5 S CA 0.223 58.386 58.200 -0.061 0.000 1.078 5 S CB -0.675 62.505 63.200 -0.034 0.000 1.379 5 S HN 0.794 nan 8.310 nan 0.000 0.399 6 G N 1.881 110.721 108.800 0.067 0.000 2.362 6 G HA2 0.312 4.271 3.960 -0.002 0.000 0.288 6 G HA3 0.312 4.271 3.960 -0.002 0.000 0.288 6 G C -0.461 174.494 174.900 0.092 0.000 1.305 6 G CA 0.039 45.196 45.100 0.095 0.000 0.910 6 G HN 1.184 nan 8.290 nan 0.000 0.518 7 T N -1.942 112.667 114.554 0.093 0.000 2.847 7 T HA 0.681 5.030 4.350 -0.002 0.000 0.279 7 T C 0.118 174.871 174.700 0.087 0.000 0.984 7 T CA 0.129 62.275 62.100 0.077 0.000 0.988 7 T CB 1.677 70.581 68.868 0.061 0.000 1.040 7 T HN 0.756 nan 8.240 nan 0.000 0.528 8 T N 1.120 115.715 114.554 0.067 0.000 2.771 8 T HA 0.635 4.984 4.350 -0.002 0.000 0.281 8 T C 0.325 175.051 174.700 0.043 0.000 0.982 8 T CA -0.617 61.520 62.100 0.061 0.000 0.978 8 T CB 1.043 69.942 68.868 0.051 0.000 0.930 8 T HN 0.972 nan 8.240 nan 0.000 0.447 9 G N 1.496 110.318 108.800 0.037 0.000 2.415 9 G HA2 0.555 4.514 3.960 -0.002 0.000 0.327 9 G HA3 0.555 4.514 3.960 -0.002 0.000 0.327 9 G C -0.637 174.266 174.900 0.005 0.000 1.182 9 G CA -0.508 44.604 45.100 0.019 0.000 0.924 9 G HN 0.589 nan 8.290 nan 0.000 0.470 10 T N 1.833 116.387 114.554 0.000 0.000 2.809 10 T HA 0.384 4.733 4.350 -0.002 0.000 0.296 10 T C 0.164 174.858 174.700 -0.011 0.000 1.015 10 T CA -0.177 61.920 62.100 -0.005 0.000 0.954 10 T CB 1.037 69.906 68.868 0.001 0.000 0.950 10 T HN 0.400 nan 8.240 nan 0.000 0.450 11 T N 5.076 119.617 114.554 -0.022 0.000 2.761 11 T HA 0.280 4.629 4.350 -0.002 0.000 0.296 11 T C 0.224 174.920 174.700 -0.005 0.000 0.934 11 T CA -0.317 61.768 62.100 -0.026 0.000 1.091 11 T CB 0.294 69.131 68.868 -0.052 0.000 0.896 11 T HN 0.317 nan 8.240 nan 0.000 0.515 12 K N 2.614 123.014 120.400 0.000 0.000 2.244 12 K HA 0.640 4.959 4.320 -0.002 0.000 0.260 12 K C -0.988 175.628 176.600 0.027 0.000 0.951 12 K CA -0.770 55.529 56.287 0.021 0.000 0.826 12 K CB 1.517 34.026 32.500 0.014 0.000 1.108 12 K HN 0.296 nan 8.250 nan 0.000 0.433 13 L N 1.529 122.792 121.223 0.066 0.000 2.385 13 L HA 0.496 4.835 4.340 -0.002 0.000 0.273 13 L C -1.152 175.795 176.870 0.129 0.000 0.990 13 L CA 0.058 54.939 54.840 0.068 0.000 0.821 13 L CB 2.288 44.371 42.059 0.040 0.000 1.279 13 L HN 0.558 nan 8.230 nan 0.000 0.412 14 T N 4.470 119.076 114.554 0.088 0.000 2.756 14 T HA 0.522 4.871 4.350 -0.002 0.000 0.290 14 T C -0.366 174.393 174.700 0.099 0.000 0.985 14 T CA -0.336 61.828 62.100 0.108 0.000 0.955 14 T CB 1.079 69.981 68.868 0.057 0.000 0.930 14 T HN 0.378 nan 8.240 nan 0.000 0.451 15 V N 4.792 124.803 119.914 0.163 0.000 2.465 15 V HA 0.633 4.751 4.120 -0.002 0.000 0.279 15 V C 0.837 176.980 176.094 0.081 0.000 1.045 15 V CA -0.500 61.854 62.300 0.089 0.000 0.938 15 V CB 1.223 33.084 31.823 0.064 0.000 0.986 15 V HN 1.103 nan 8.190 nan 0.000 0.467 16 T N 1.382 115.961 114.554 0.042 0.000 2.831 16 T HA 0.605 4.954 4.350 -0.002 0.000 0.287 16 T C -0.433 174.280 174.700 0.022 0.000 1.070 16 T CA -0.918 61.202 62.100 0.033 0.000 1.010 16 T CB 2.185 71.067 68.868 0.023 0.000 1.264 16 T HN 0.466 nan 8.240 nan 0.000 0.532 17 E N 0.488 120.699 120.200 0.018 0.000 2.869 17 E HA 0.239 4.588 4.350 -0.002 0.000 0.258 17 E C 1.167 177.772 176.600 0.008 0.000 1.354 17 E CA -0.800 55.608 56.400 0.012 0.000 1.065 17 E CB 0.619 30.326 29.700 0.011 0.000 1.215 17 E HN 0.707 nan 8.360 nan 0.000 0.659 18 K N 0.375 120.779 120.400 0.006 0.000 2.057 18 K HA -0.106 4.213 4.320 -0.002 0.000 0.207 18 K C 0.796 177.399 176.600 0.004 0.000 1.049 18 K CA 0.650 56.939 56.287 0.004 0.000 0.931 18 K CB -0.184 32.318 32.500 0.003 0.000 0.714 18 K HN 0.464 nan 8.250 nan 0.000 0.440 19 C N 2.910 122.213 119.300 0.005 0.000 2.464 19 C HA 0.264 4.723 4.460 -0.002 0.000 0.370 19 C C -0.217 174.776 174.990 0.006 0.000 1.267 19 C CA -0.464 58.557 59.018 0.005 0.000 1.781 19 C CB -0.680 27.062 27.740 0.004 0.000 2.431 19 C HN 0.461 nan 8.230 nan 0.000 0.556 20 Q N 4.961 124.764 119.800 0.006 0.000 2.310 20 Q HA 0.604 4.943 4.340 -0.002 0.000 0.270 20 Q C -1.717 174.286 176.000 0.006 0.000 1.025 20 Q CA -0.496 55.312 55.803 0.007 0.000 0.772 20 Q CB 1.816 30.558 28.738 0.006 0.000 1.253 20 Q HN 0.685 nan 8.270 nan 0.000 0.450 21 V N 5.048 124.966 119.914 0.006 0.000 2.313 21 V HA 0.426 4.545 4.120 -0.002 0.000 0.278 21 V C -0.202 175.895 176.094 0.005 0.000 1.017 21 V CA -0.640 61.663 62.300 0.005 0.000 0.823 21 V CB 1.100 32.925 31.823 0.004 0.000 1.010 21 V HN 0.735 nan 8.190 nan 0.000 0.443 22 R N 3.203 123.705 120.500 0.004 0.000 2.347 22 R HA 0.562 4.901 4.340 -0.002 0.000 0.304 22 R C -0.839 175.462 176.300 0.002 0.000 1.072 22 R CA -0.210 55.892 56.100 0.004 0.000 0.980 22 R CB 1.305 31.606 30.300 0.002 0.000 0.986 22 R HN 0.523 nan 8.270 nan 0.000 0.448 23 V N 3.354 123.269 119.914 0.002 0.000 2.444 23 V HA 0.617 4.735 4.120 -0.002 0.000 0.294 23 V C 0.759 176.853 176.094 0.001 0.000 1.022 23 V CA -0.028 62.273 62.300 0.001 0.000 0.850 23 V CB 1.193 33.016 31.823 0.001 0.000 0.992 23 V HN 1.098 nan 8.190 nan 0.000 0.426 24 G N 4.750 113.550 108.800 0.000 0.000 2.542 24 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.235 24 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.235 24 G C -0.474 174.426 174.900 -0.000 0.000 1.286 24 G CA -0.247 44.853 45.100 0.000 0.000 0.904 24 G HN 0.674 nan 8.290 nan 0.000 0.577 25 D N 0.132 120.532 120.400 -0.000 0.000 2.478 25 D HA 0.275 4.914 4.640 -0.002 0.000 0.234 25 D C 0.973 177.273 176.300 -0.001 0.000 1.154 25 D CA 0.173 54.172 54.000 -0.001 0.000 0.874 25 D CB 0.773 41.573 40.800 -0.001 0.000 1.198 25 D HN 0.725 nan 8.370 nan 0.000 0.455 26 L N 2.307 123.529 121.223 -0.002 0.000 2.499 26 L HA 0.195 4.534 4.340 -0.002 0.000 0.273 26 L C 0.431 177.300 176.870 -0.003 0.000 1.195 26 L CA 0.718 55.557 54.840 -0.002 0.000 0.882 26 L CB 0.296 42.353 42.059 -0.004 0.000 1.133 26 L HN 0.553 nan 8.230 nan 0.000 0.483 27 T N 1.432 115.984 114.554 -0.002 0.000 2.812 27 T HA 0.559 4.908 4.350 -0.002 0.000 0.294 27 T C -0.623 174.075 174.700 -0.003 0.000 1.159 27 T CA -0.900 61.199 62.100 -0.002 0.000 1.008 27 T CB 0.858 69.727 68.868 0.001 0.000 1.289 27 T HN 0.331 nan 8.240 nan 0.000 0.514 28 V N 1.494 121.405 119.914 -0.005 0.000 2.455 28 V HA 0.643 4.762 4.120 -0.002 0.000 0.273 28 V C 0.578 176.672 176.094 0.000 0.000 1.045 28 V CA -0.041 62.254 62.300 -0.009 0.000 0.976 28 V CB 0.009 31.820 31.823 -0.020 0.000 0.993 28 V HN 1.258 nan 8.190 nan 0.000 0.475 29 A N 5.686 128.505 122.820 -0.001 0.000 2.435 29 A HA 0.929 5.247 4.320 -0.002 0.000 0.304 29 A C -0.682 176.900 177.584 -0.003 0.000 1.064 29 A CA -0.884 51.156 52.037 0.006 0.000 0.727 29 A CB 1.864 20.870 19.000 0.010 0.000 1.284 29 A HN 0.728 nan 8.150 nan 0.000 0.415 30 K N 0.218 120.616 120.400 -0.004 0.000 2.502 30 K HA 0.602 4.921 4.320 -0.002 0.000 0.257 30 K C -0.134 176.461 176.600 -0.008 0.000 0.938 30 K CA -0.408 55.872 56.287 -0.012 0.000 0.819 30 K CB 2.175 34.659 32.500 -0.027 0.000 1.333 30 K HN 0.904 nan 8.250 nan 0.000 0.434 31 T N -1.234 113.316 114.554 -0.007 0.000 2.828 31 T HA 0.147 4.496 4.350 -0.002 0.000 0.290 31 T C 1.193 175.886 174.700 -0.012 0.000 1.019 31 T CA -0.401 61.697 62.100 -0.003 0.000 1.031 31 T CB 0.905 69.772 68.868 -0.001 0.000 1.001 31 T HN 0.760 nan 8.240 nan 0.000 0.531 32 R N 0.788 121.283 120.500 -0.009 0.000 2.152 32 R HA 0.026 4.365 4.340 -0.002 0.000 0.232 32 R C 2.266 178.556 176.300 -0.016 0.000 1.117 32 R CA 1.342 57.431 56.100 -0.018 0.000 0.981 32 R CB -1.229 29.065 30.300 -0.010 0.000 0.870 32 R HN 0.738 nan 8.270 nan 0.000 0.451 33 G N 0.978 109.773 108.800 -0.009 0.000 2.509 33 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.218 33 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.218 33 G C 1.240 176.136 174.900 -0.007 0.000 1.124 33 G CA 0.038 45.134 45.100 -0.006 0.000 0.776 33 G HN 0.392 nan 8.290 nan 0.000 0.547 34 Q N -0.617 119.177 119.800 -0.010 0.000 2.432 34 Q HA 0.217 4.556 4.340 -0.002 0.000 0.205 34 Q C 0.984 176.978 176.000 -0.011 0.000 0.945 34 Q CA -0.024 55.774 55.803 -0.009 0.000 0.924 34 Q CB 0.086 28.818 28.738 -0.011 0.000 1.016 34 Q HN 0.414 nan 8.270 nan 0.000 0.503 35 L N 2.461 123.672 121.223 -0.019 0.000 2.821 35 L HA 0.102 4.441 4.340 -0.002 0.000 0.239 35 L C 0.448 177.314 176.870 -0.008 0.000 1.391 35 L CA -0.411 54.415 54.840 -0.023 0.000 1.231 35 L CB -0.871 41.158 42.059 -0.050 0.000 1.598 35 L HN 0.084 nan 8.230 nan 0.000 0.428 36 T N -4.326 110.229 114.554 0.002 0.000 2.849 36 T HA 0.152 4.501 4.350 -0.002 0.000 0.284 36 T C 0.047 174.757 174.700 0.017 0.000 1.004 36 T CA -0.923 61.181 62.100 0.007 0.000 1.021 36 T CB 1.511 70.383 68.868 0.007 0.000 1.013 36 T HN 0.173 nan 8.240 nan 0.000 0.527 37 D N 0.425 120.834 120.400 0.015 0.000 2.525 37 D HA 0.302 4.941 4.640 -0.002 0.000 0.235 37 D C 1.216 177.533 176.300 0.029 0.000 1.137 37 D CA 1.321 55.334 54.000 0.021 0.000 0.868 37 D CB -0.144 40.660 40.800 0.008 0.000 1.180 37 D HN 1.104 nan 8.370 nan 0.000 0.465 38 A N 2.020 124.870 122.820 0.050 0.000 3.396 38 A HA -0.142 4.177 4.320 -0.002 0.000 0.267 38 A C 0.915 178.586 177.584 0.145 0.000 1.139 38 A CA 1.014 53.089 52.037 0.064 0.000 1.115 38 A CB -2.329 16.662 19.000 -0.015 0.000 1.133 38 A HN 1.306 nan 8.150 nan 0.000 0.920 39 A N 0.660 123.548 122.820 0.113 0.000 2.477 39 A HA 0.541 4.860 4.320 -0.002 0.000 0.246 39 A C -1.560 176.105 177.584 0.135 0.000 1.078 39 A CA -0.404 51.696 52.037 0.104 0.000 0.770 39 A CB -0.129 18.897 19.000 0.042 0.000 1.011 39 A HN 0.462 nan 8.150 nan 0.000 0.494 40 P HA 0.131 nan 4.420 nan 0.000 0.276 40 P C 0.287 177.511 177.300 -0.127 0.000 1.230 40 P CA -0.161 62.898 63.100 -0.068 0.000 0.776 40 P CB 0.848 32.532 31.700 -0.026 0.000 0.888 41 I N 0.944 121.377 120.570 -0.228 0.000 3.039 41 I HA 0.314 4.483 4.170 -0.002 0.000 0.270 41 I C 1.353 177.376 176.117 -0.156 0.000 1.150 41 I CA 0.996 62.202 61.300 -0.158 0.000 1.448 41 I CB -0.786 37.124 38.000 -0.150 0.000 1.197 41 I HN 0.552 nan 8.210 nan 0.000 0.450 42 G N 1.488 110.155 108.800 -0.221 0.000 2.325 42 G HA2 0.393 4.352 3.960 -0.002 0.000 0.297 42 G HA3 0.393 4.352 3.960 -0.002 0.000 0.297 42 G C -3.241 171.541 174.900 -0.197 0.000 1.448 42 G CA -0.531 44.468 45.100 -0.168 0.000 0.838 42 G HN -0.197 nan 8.290 nan 0.000 0.579 43 P HA 0.663 nan 4.420 nan 0.000 0.290 43 P C -0.841 176.405 177.300 -0.089 0.000 1.283 43 P CA -0.793 62.238 63.100 -0.116 0.000 0.869 43 P CB 2.306 33.962 31.700 -0.073 0.000 1.100 44 V N 1.612 121.480 119.914 -0.077 0.000 2.376 44 V HA 0.293 4.412 4.120 -0.002 0.000 0.287 44 V C 0.558 176.647 176.094 -0.009 0.000 1.015 44 V CA -0.504 61.767 62.300 -0.047 0.000 0.834 44 V CB 1.156 32.939 31.823 -0.065 0.000 1.001 44 V HN 0.712 nan 8.190 nan 0.000 0.428 45 T N 2.666 117.217 114.554 -0.006 0.000 2.884 45 T HA 0.664 5.013 4.350 -0.002 0.000 0.298 45 T C -0.377 174.342 174.700 0.033 0.000 0.998 45 T CA -0.484 61.613 62.100 -0.005 0.000 1.124 45 T CB 1.426 70.283 68.868 -0.018 0.000 0.931 45 T HN 0.333 nan 8.240 nan 0.000 0.531 46 V N 2.873 122.805 119.914 0.030 0.000 2.709 46 V HA 0.676 4.794 4.120 -0.002 0.000 0.308 46 V C -0.727 175.382 176.094 0.026 0.000 1.062 46 V CA -0.850 61.520 62.300 0.115 0.000 0.901 46 V CB 1.920 33.963 31.823 0.365 0.000 1.003 46 V HN 1.002 nan 8.190 nan 0.000 0.425 47 Q N 2.853 122.702 119.800 0.081 0.000 2.309 47 Q HA 0.730 5.069 4.340 -0.002 0.000 0.254 47 Q C -0.836 175.228 176.000 0.108 0.000 0.938 47 Q CA -0.043 55.786 55.803 0.044 0.000 0.789 47 Q CB 1.829 30.567 28.738 -0.001 0.000 1.313 47 Q HN 1.101 nan 8.270 nan 0.000 0.438 48 A N 4.280 127.187 122.820 0.145 0.000 2.316 48 A HA 0.857 5.176 4.320 -0.002 0.000 0.284 48 A C -1.041 176.599 177.584 0.093 0.000 1.115 48 A CA -0.328 51.801 52.037 0.154 0.000 0.812 48 A CB 0.566 19.692 19.000 0.211 0.000 1.064 48 A HN 0.722 nan 8.150 nan 0.000 0.489 49 L N 0.625 121.895 121.223 0.079 0.000 2.445 49 L HA 0.625 4.964 4.340 -0.002 0.000 0.262 49 L C 1.015 177.909 176.870 0.039 0.000 0.974 49 L CA -0.089 54.781 54.840 0.049 0.000 0.822 49 L CB 2.156 44.238 42.059 0.039 0.000 1.339 49 L HN 1.252 nan 8.230 nan 0.000 0.409 50 G N 0.937 109.748 108.800 0.019 0.000 2.168 50 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.257 50 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.257 50 G C 0.308 175.191 174.900 -0.029 0.000 0.997 50 G CA 0.381 45.478 45.100 -0.004 0.000 0.708 50 G HN 0.664 nan 8.290 nan 0.000 0.520 51 C N 0.430 119.724 119.300 -0.010 0.000 2.647 51 C HA 0.313 4.772 4.460 -0.002 0.000 0.296 51 C C 1.791 176.763 174.990 -0.031 0.000 1.403 51 C CA -0.250 58.746 59.018 -0.037 0.000 1.781 51 C CB -0.389 27.365 27.740 0.023 0.000 2.464 51 C HN 0.453 nan 8.230 nan 0.000 0.559 52 D N 2.211 122.596 120.400 -0.026 0.000 2.221 52 D HA -0.097 4.541 4.640 -0.002 0.000 0.204 52 D C 1.803 178.083 176.300 -0.034 0.000 0.982 52 D CA 1.558 55.547 54.000 -0.018 0.000 0.857 52 D CB 0.055 40.847 40.800 -0.014 0.000 0.934 52 D HN 0.575 nan 8.370 nan 0.000 0.475 53 A N -0.438 122.346 122.820 -0.061 0.000 2.535 53 A HA 0.216 4.535 4.320 -0.002 0.000 0.273 53 A C 0.532 178.056 177.584 -0.100 0.000 1.267 53 A CA -0.257 51.738 52.037 -0.070 0.000 0.940 53 A CB 0.520 19.477 19.000 -0.072 0.000 1.101 53 A HN -0.124 nan 8.150 nan 0.000 0.521 54 R N -0.194 120.239 120.500 -0.113 0.000 2.888 54 R HA 0.464 4.803 4.340 -0.002 0.000 0.266 54 R C -0.994 175.280 176.300 -0.043 0.000 1.020 54 R CA -0.530 55.487 56.100 -0.138 0.000 0.963 54 R CB 0.869 30.962 30.300 -0.346 0.000 1.197 54 R HN 0.372 nan 8.270 nan 0.000 0.481 55 Q N 0.990 120.806 119.800 0.026 0.000 2.331 55 Q HA 0.285 4.624 4.340 -0.002 0.000 0.257 55 Q C -0.310 175.753 176.000 0.106 0.000 0.957 55 Q CA -0.525 55.294 55.803 0.027 0.000 0.923 55 Q CB 1.829 30.601 28.738 0.057 0.000 1.212 55 Q HN 0.229 nan 8.270 nan 0.000 0.443 56 V N 2.193 122.118 119.914 0.018 0.000 2.673 56 V HA 0.336 4.455 4.120 -0.002 0.000 0.303 56 V C 0.201 176.402 176.094 0.178 0.000 1.046 56 V CA 0.263 62.644 62.300 0.135 0.000 1.126 56 V CB 0.723 32.652 31.823 0.177 0.000 0.934 56 V HN 0.859 nan 8.190 nan 0.000 0.487 57 A N 5.874 128.946 122.820 0.420 0.000 2.556 57 A HA 0.883 5.202 4.320 -0.002 0.000 0.294 57 A C -1.618 176.341 177.584 0.626 0.000 1.091 57 A CA -0.636 51.752 52.037 0.585 0.000 0.704 57 A CB 1.648 21.090 19.000 0.737 0.000 1.300 57 A HN 0.551 nan 8.150 nan 0.000 0.406 58 L N 0.976 122.497 121.223 0.497 0.000 2.386 58 L HA 0.616 4.954 4.340 -0.002 0.000 0.271 58 L C -0.166 176.688 176.870 -0.027 0.000 0.993 58 L CA -0.391 54.612 54.840 0.272 0.000 0.819 58 L CB 1.520 43.711 42.059 0.221 0.000 1.294 58 L HN 0.931 nan 8.230 nan 0.000 0.414 59 K N 1.775 121.980 120.400 -0.325 0.000 2.323 59 K HA 0.789 5.107 4.320 -0.002 0.000 0.259 59 K C -0.434 176.061 176.600 -0.175 0.000 0.947 59 K CA -0.395 55.594 56.287 -0.497 0.000 0.819 59 K CB 2.009 33.806 32.500 -1.171 0.000 1.109 59 K HN 0.760 nan 8.250 nan 0.000 0.429 60 A N 3.426 126.221 122.820 -0.042 0.000 2.332 60 A HA 0.226 4.545 4.320 -0.002 0.000 0.258 60 A C -0.517 177.051 177.584 -0.026 0.000 1.087 60 A CA -0.434 51.616 52.037 0.022 0.000 0.802 60 A CB 0.247 19.370 19.000 0.205 0.000 1.042 60 A HN 0.858 nan 8.150 nan 0.000 0.489 61 D N 0.311 120.701 120.400 -0.017 0.000 2.378 61 D HA 0.196 4.834 4.640 -0.002 0.000 0.238 61 D C 1.447 177.739 176.300 -0.013 0.000 1.180 61 D CA 0.663 54.655 54.000 -0.013 0.000 0.895 61 D CB 0.629 41.425 40.800 -0.008 0.000 1.192 61 D HN 0.519 nan 8.370 nan 0.000 0.438 62 T N 0.075 114.634 114.554 0.007 0.000 2.803 62 T HA -0.187 4.162 4.350 -0.002 0.000 0.269 62 T C 0.871 175.602 174.700 0.051 0.000 1.052 62 T CA 1.487 63.606 62.100 0.033 0.000 1.136 62 T CB -0.172 68.721 68.868 0.042 0.000 0.864 62 T HN 0.503 nan 8.240 nan 0.000 0.467 63 D N 0.370 120.790 120.400 0.034 0.000 2.370 63 D HA 0.060 4.699 4.640 -0.002 0.000 0.230 63 D C 0.525 176.774 176.300 -0.085 0.000 1.143 63 D CA -0.059 53.985 54.000 0.074 0.000 0.834 63 D CB -0.902 39.954 40.800 0.093 0.000 0.944 63 D HN 0.344 nan 8.370 nan 0.000 0.504 64 N N -0.793 117.729 118.700 -0.297 0.000 2.197 64 N HA 0.190 4.928 4.740 -0.002 0.000 0.228 64 N C -1.216 173.753 175.510 -0.901 0.000 1.212 64 N CA -0.354 52.261 53.050 -0.725 0.000 0.883 64 N CB 0.785 39.119 38.487 -0.255 0.000 1.107 64 N HN 0.047 nan 8.380 nan 0.000 0.519 65 F N 1.991 121.498 119.950 -0.739 0.000 2.605 65 F HA 0.222 4.748 4.527 -0.003 0.000 0.320 65 F C -1.576 174.278 175.800 0.091 0.000 1.159 65 F CA -0.702 57.077 58.000 -0.368 0.000 0.999 65 F CB 1.275 40.054 39.000 -0.369 0.000 1.258 65 F HN -0.067 nan 8.300 nan 0.000 0.464 66 E N 6.468 126.678 120.200 0.017 0.000 2.675 66 E HA 0.203 4.552 4.350 -0.002 0.000 0.236 66 E C -1.132 175.267 176.600 -0.334 0.000 1.059 66 E CA -0.933 55.486 56.400 0.032 0.000 0.775 66 E CB 1.375 31.201 29.700 0.210 0.000 1.356 66 E HN 0.727 nan 8.360 nan 0.000 0.403 67 Q N 1.907 121.421 119.800 -0.476 0.000 3.174 67 Q HA -0.339 3.999 4.340 -0.002 0.000 0.153 67 Q C 0.588 176.352 176.000 -0.393 0.000 1.698 67 Q CA 1.789 57.384 55.803 -0.347 0.000 0.327 67 Q CB -0.671 28.113 28.738 0.076 0.000 0.810 67 Q HN 1.193 nan 8.270 nan 0.000 0.397 68 G N 3.523 112.178 108.800 -0.242 0.000 2.498 68 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.229 68 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.229 68 G C -0.198 174.525 174.900 -0.296 0.000 1.156 68 G CA 0.581 45.613 45.100 -0.113 0.000 0.680 68 G HN 0.758 nan 8.290 nan 0.000 0.512 69 K N 0.056 120.009 120.400 -0.744 0.000 2.207 69 K HA 0.694 5.013 4.320 -0.002 0.000 0.255 69 K C -0.830 175.373 176.600 -0.661 0.000 0.941 69 K CA -0.784 55.225 56.287 -0.462 0.000 0.825 69 K CB 1.595 34.057 32.500 -0.064 0.000 1.119 69 K HN 0.103 nan 8.250 nan 0.000 0.430 70 F N 2.383 122.387 119.950 0.090 0.000 2.399 70 F HA 0.540 5.067 4.527 0.000 0.000 0.328 70 F C 0.025 175.913 175.800 0.148 0.000 1.084 70 F CA -0.364 57.713 58.000 0.129 0.000 1.053 70 F CB 0.797 39.855 39.000 0.097 0.000 1.209 70 F HN 0.438 nan 8.300 nan 0.000 0.502 71 F N -0.168 119.890 119.950 0.180 0.000 2.693 71 F HA 0.665 5.191 4.527 -0.001 0.000 0.309 71 F C -2.123 173.674 175.800 -0.004 0.000 1.129 71 F CA -1.606 56.370 58.000 -0.040 0.000 0.948 71 F CB 0.465 39.215 39.000 -0.418 0.000 1.315 71 F HN 0.102 nan 8.300 nan 0.000 0.447 72 L N 2.917 124.240 121.223 0.166 0.000 2.350 72 L HA 0.519 4.858 4.340 -0.002 0.000 0.275 72 L C -0.309 176.771 176.870 0.350 0.000 1.099 72 L CA -0.280 54.657 54.840 0.163 0.000 0.808 72 L CB 1.116 43.255 42.059 0.133 0.000 1.149 72 L HN 0.680 nan 8.230 nan 0.000 0.442 73 I N 1.432 122.171 120.570 0.281 0.000 2.460 73 I HA 0.373 4.542 4.170 -0.002 0.000 0.298 73 I C 0.323 176.508 176.117 0.114 0.000 0.989 73 I CA 0.190 61.657 61.300 0.277 0.000 1.173 73 I CB 1.772 39.914 38.000 0.236 0.000 1.338 73 I HN 0.605 nan 8.210 nan 0.000 0.456 74 S N 4.115 119.787 115.700 -0.045 0.000 2.576 74 S HA 0.093 4.562 4.470 -0.002 0.000 0.276 74 S C 0.855 175.308 174.600 -0.243 0.000 1.339 74 S CA -0.214 57.692 58.200 -0.490 0.000 1.039 74 S CB 0.447 63.313 63.200 -0.557 0.000 0.902 74 S HN 0.689 nan 8.310 nan 0.000 0.516 75 D N 2.349 122.589 120.400 -0.266 0.000 2.271 75 D HA -0.141 4.498 4.640 -0.002 0.000 0.207 75 D C 1.461 177.697 176.300 -0.107 0.000 0.983 75 D CA 1.251 55.166 54.000 -0.141 0.000 0.878 75 D CB -0.369 40.355 40.800 -0.128 0.000 0.920 75 D HN 0.806 nan 8.370 nan 0.000 0.479 76 N N 0.299 118.919 118.700 -0.132 0.000 2.521 76 N HA -0.125 4.614 4.740 -0.002 0.000 0.188 76 N C -0.279 175.201 175.510 -0.051 0.000 1.146 76 N CA 0.289 53.290 53.050 -0.082 0.000 0.893 76 N CB -0.846 37.593 38.487 -0.081 0.000 0.975 76 N HN 0.097 nan 8.380 nan 0.000 0.451 77 N N -1.721 116.952 118.700 -0.044 0.000 2.741 77 N HA -0.249 4.490 4.740 -0.002 0.000 0.251 77 N C 0.646 176.157 175.510 0.001 0.000 1.112 77 N CA 1.090 54.136 53.050 -0.005 0.000 0.750 77 N CB -0.676 37.813 38.487 0.004 0.000 1.119 77 N HN 0.433 nan 8.380 nan 0.000 0.561 78 R N -0.348 120.142 120.500 -0.018 0.000 2.411 78 R HA 0.141 4.480 4.340 -0.002 0.000 0.176 78 R C -0.650 175.636 176.300 -0.024 0.000 1.072 78 R CA -0.101 55.988 56.100 -0.019 0.000 1.132 78 R CB 0.492 30.780 30.300 -0.019 0.000 1.203 78 R HN 0.082 nan 8.270 nan 0.000 0.537 79 D N 2.363 122.765 120.400 0.003 0.000 2.414 79 D HA 0.103 4.742 4.640 -0.002 0.000 0.242 79 D C -0.551 175.817 176.300 0.113 0.000 1.129 79 D CA 0.831 54.872 54.000 0.069 0.000 0.885 79 D CB 1.200 42.104 40.800 0.173 0.000 1.198 79 D HN 0.075 nan 8.370 nan 0.000 0.437 80 K N 1.006 121.384 120.400 -0.037 0.000 2.375 80 K HA 0.506 4.825 4.320 -0.002 0.000 0.249 80 K C -0.915 175.530 176.600 -0.258 0.000 0.942 80 K CA -1.044 55.108 56.287 -0.225 0.000 0.806 80 K CB 2.297 34.259 32.500 -0.897 0.000 1.227 80 K HN 0.126 nan 8.250 nan 0.000 0.430 81 L N 3.225 124.323 121.223 -0.208 0.000 2.324 81 L HA 0.358 4.697 4.340 -0.002 0.000 0.274 81 L C -1.474 175.318 176.870 -0.130 0.000 1.012 81 L CA -0.359 54.350 54.840 -0.218 0.000 0.859 81 L CB 0.249 42.128 42.059 -0.300 0.000 1.224 81 L HN 0.453 nan 8.230 nan 0.000 0.429 82 Y N 4.217 124.555 120.300 0.062 0.000 2.511 82 Y HA 0.456 5.006 4.550 -0.001 0.000 0.332 82 Y C 0.675 176.627 175.900 0.087 0.000 1.177 82 Y CA 0.290 58.462 58.100 0.119 0.000 1.422 82 Y CB 0.886 39.374 38.460 0.047 0.000 1.271 82 Y HN 0.504 nan 8.280 nan 0.000 0.550 83 V N 0.149 120.216 119.914 0.255 0.000 3.130 83 V HA 0.614 4.733 4.120 -0.002 0.000 0.310 83 V C -0.994 175.203 176.094 0.171 0.000 1.158 83 V CA -1.189 61.204 62.300 0.156 0.000 1.029 83 V CB 2.360 34.218 31.823 0.058 0.000 1.057 83 V HN 0.681 nan 8.190 nan 0.000 0.436 84 N N 1.641 120.415 118.700 0.123 0.000 2.361 84 N HA 0.718 5.457 4.740 -0.002 0.000 0.302 84 N C -0.852 174.652 175.510 -0.009 0.000 1.074 84 N CA -0.336 52.767 53.050 0.088 0.000 0.850 84 N CB 2.095 40.638 38.487 0.093 0.000 1.228 84 N HN 0.988 nan 8.380 nan 0.000 0.491 85 I N -1.294 119.127 120.570 -0.248 0.000 2.474 85 I HA 0.677 4.845 4.170 -0.002 0.000 0.294 85 I C -0.272 175.570 176.117 -0.458 0.000 1.005 85 I CA -0.862 60.155 61.300 -0.471 0.000 1.113 85 I CB 2.129 39.583 38.000 -0.910 0.000 1.289 85 I HN 0.298 nan 8.210 nan 0.000 0.436 86 R N 6.298 126.688 120.500 -0.184 0.000 2.535 86 R HA 0.505 4.844 4.340 -0.002 0.000 0.274 86 R C -3.063 173.236 176.300 -0.003 0.000 1.090 86 R CA -1.457 54.625 56.100 -0.029 0.000 0.930 86 R CB 2.679 33.003 30.300 0.040 0.000 1.223 86 R HN 0.470 nan 8.270 nan 0.000 0.441 87 P HA 0.016 nan 4.420 nan 0.000 0.271 87 P C 0.588 177.983 177.300 0.159 0.000 1.216 87 P CA -0.029 63.097 63.100 0.042 0.000 0.771 87 P CB 1.409 33.072 31.700 -0.062 0.000 0.864 88 T N -1.074 113.602 114.554 0.203 0.000 2.929 88 T HA -0.182 4.167 4.350 -0.002 0.000 0.271 88 T C 0.983 175.782 174.700 0.165 0.000 1.085 88 T CA 1.380 63.579 62.100 0.165 0.000 1.125 88 T CB -0.799 68.148 68.868 0.131 0.000 0.874 88 T HN 0.427 nan 8.240 nan 0.000 0.494 89 D N 1.190 121.735 120.400 0.243 0.000 2.349 89 D HA -0.030 4.609 4.640 -0.002 0.000 0.224 89 D C 0.512 176.927 176.300 0.192 0.000 1.029 89 D CA -0.071 54.066 54.000 0.229 0.000 0.879 89 D CB -0.865 40.130 40.800 0.324 0.000 0.906 89 D HN 0.374 nan 8.370 nan 0.000 0.528 90 N N 0.190 118.989 118.700 0.165 0.000 2.708 90 N HA -0.180 4.559 4.740 -0.002 0.000 0.251 90 N C -0.401 175.190 175.510 0.136 0.000 1.123 90 N CA 1.071 54.193 53.050 0.120 0.000 0.739 90 N CB -2.031 36.502 38.487 0.076 0.000 1.113 90 N HN 0.533 nan 8.380 nan 0.000 0.561 91 S N -0.601 115.219 115.700 0.201 0.000 2.587 91 S HA 0.521 4.990 4.470 -0.002 0.000 0.260 91 S C 0.700 175.407 174.600 0.179 0.000 1.353 91 S CA -0.192 58.107 58.200 0.165 0.000 0.995 91 S CB 1.588 64.888 63.200 0.166 0.000 0.912 91 S HN 0.462 nan 8.310 nan 0.000 0.568 92 A N 0.930 123.766 122.820 0.027 0.000 2.289 92 A HA 0.621 4.940 4.320 -0.002 0.000 0.298 92 A C -0.951 176.519 177.584 -0.189 0.000 1.208 92 A CA -0.718 51.306 52.037 -0.022 0.000 0.845 92 A CB -0.201 18.748 19.000 -0.085 0.000 1.125 92 A HN 0.737 nan 8.150 nan 0.000 0.517 93 W N 0.079 121.110 121.300 -0.449 0.000 2.975 93 W HA 0.664 5.323 4.660 -0.002 0.000 0.342 93 W C -0.206 175.873 176.519 -0.734 0.000 1.168 93 W CA -0.122 56.756 57.345 -0.778 0.000 1.141 93 W CB 1.935 30.606 29.460 -1.316 0.000 1.445 93 W HN 0.570 nan 8.180 nan 0.000 0.560 94 T N 0.785 114.856 114.554 -0.805 0.000 2.893 94 T HA 0.535 4.884 4.350 -0.002 0.000 0.291 94 T C -0.813 173.597 174.700 -0.483 0.000 1.028 94 T CA -0.637 61.044 62.100 -0.698 0.000 0.995 94 T CB 1.658 69.893 68.868 -1.056 0.000 1.051 94 T HN 0.159 nan 8.240 nan 0.000 0.470 95 T N 2.832 117.364 114.554 -0.037 0.000 2.767 95 T HA 0.453 4.802 4.350 -0.002 0.000 0.284 95 T C -0.817 173.944 174.700 0.102 0.000 0.973 95 T CA -0.447 61.789 62.100 0.226 0.000 0.996 95 T CB 0.595 69.715 68.868 0.420 0.000 0.927 95 T HN 0.492 nan 8.240 nan 0.000 0.456 96 D N 3.471 123.946 120.400 0.124 0.000 2.358 96 D HA 0.185 4.824 4.640 -0.002 0.000 0.253 96 D C 0.033 176.366 176.300 0.054 0.000 1.288 96 D CA -0.457 53.646 54.000 0.173 0.000 0.950 96 D CB 0.286 41.302 40.800 0.361 0.000 1.197 96 D HN 0.469 nan 8.370 nan 0.000 0.550 97 N N 2.983 121.637 118.700 -0.077 0.000 2.705 97 N HA -0.231 4.508 4.740 -0.002 0.000 0.255 97 N C 0.906 175.972 175.510 -0.740 0.000 1.008 97 N CA 2.049 54.955 53.050 -0.241 0.000 0.742 97 N CB -1.046 37.449 38.487 0.014 0.000 0.906 97 N HN 0.833 nan 8.380 nan 0.000 0.541 98 G N -2.726 104.971 108.800 -1.838 0.000 2.195 98 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.246 98 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.246 98 G C -0.021 174.644 174.900 -0.391 0.000 0.984 98 G CA 0.221 44.477 45.100 -1.406 0.000 0.633 98 G HN 0.775 nan 8.290 nan 0.000 0.525 99 V N 0.659 120.481 119.914 -0.153 0.000 2.513 99 V HA 0.749 4.868 4.120 -0.002 0.000 0.299 99 V C -0.545 175.794 176.094 0.408 0.000 1.035 99 V CA -0.772 61.615 62.300 0.145 0.000 0.889 99 V CB 1.787 33.786 31.823 0.294 0.000 0.988 99 V HN 0.375 nan 8.190 nan 0.000 0.440 100 F N 7.040 127.138 119.950 0.248 0.000 2.434 100 F HA 0.684 5.209 4.527 -0.003 0.000 0.355 100 F C -0.683 175.351 175.800 0.390 0.000 1.115 100 F CA -1.034 57.099 58.000 0.220 0.000 1.010 100 F CB 0.911 39.929 39.000 0.029 0.000 1.234 100 F HN 0.561 nan 8.300 nan 0.000 0.439 101 Y N 3.059 123.327 120.300 -0.053 0.000 2.524 101 Y HA 0.596 5.144 4.550 -0.003 0.000 0.344 101 Y C -0.915 174.618 175.900 -0.612 0.000 1.012 101 Y CA -1.567 56.424 58.100 -0.182 0.000 1.068 101 Y CB 1.075 39.398 38.460 -0.229 0.000 1.249 101 Y HN 0.496 nan 8.280 nan 0.000 0.468 102 K N 2.088 121.936 120.400 -0.921 0.000 2.276 102 K HA 0.180 4.499 4.320 -0.002 0.000 0.283 102 K C 0.101 176.296 176.600 -0.676 0.000 1.044 102 K CA -0.362 54.987 56.287 -1.563 0.000 0.944 102 K CB 0.608 31.926 32.500 -1.971 0.000 1.012 102 K HN 0.863 nan 8.250 nan 0.000 0.472 103 N N 2.058 120.388 118.700 -0.617 0.000 2.443 103 N HA -0.080 4.659 4.740 -0.002 0.000 0.184 103 N C -0.669 174.718 175.510 -0.205 0.000 1.037 103 N CA 1.037 53.903 53.050 -0.307 0.000 0.896 103 N CB 0.154 38.477 38.487 -0.273 0.000 0.959 103 N HN 0.554 nan 8.380 nan 0.000 0.442 104 D N -0.583 119.657 120.400 -0.266 0.000 2.575 104 D HA 0.189 4.828 4.640 -0.002 0.000 0.236 104 D C 0.089 176.294 176.300 -0.157 0.000 1.075 104 D CA -0.631 53.270 54.000 -0.166 0.000 0.860 104 D CB 2.970 43.686 40.800 -0.141 0.000 1.475 104 D HN -0.160 nan 8.370 nan 0.000 0.474 105 V N -1.264 118.597 119.914 -0.088 0.000 3.096 105 V HA 0.781 4.900 4.120 -0.002 0.000 0.306 105 V C 0.548 176.617 176.094 -0.042 0.000 1.088 105 V CA 0.047 62.309 62.300 -0.063 0.000 1.129 105 V CB 0.600 32.397 31.823 -0.045 0.000 1.014 105 V HN 0.882 nan 8.190 nan 0.000 0.486 106 G N 1.779 110.571 108.800 -0.014 0.000 2.316 106 G HA2 0.166 4.125 3.960 -0.002 0.000 0.468 106 G HA3 0.166 4.125 3.960 -0.002 0.000 0.468 106 G C -0.544 174.406 174.900 0.084 0.000 1.523 106 G CA -0.333 44.785 45.100 0.031 0.000 0.972 106 G HN 1.185 nan 8.290 nan 0.000 0.667 107 S N 0.824 116.580 115.700 0.094 0.000 4.139 107 S HA 0.242 4.711 4.470 -0.002 0.000 0.215 107 S C 0.160 174.872 174.600 0.186 0.000 1.390 107 S CA -0.296 57.977 58.200 0.122 0.000 0.885 107 S CB -0.376 62.865 63.200 0.069 0.000 1.560 107 S HN 0.559 nan 8.310 nan 0.000 0.449 108 W N 2.375 123.705 121.300 0.049 0.000 2.170 108 W HA 0.447 5.107 4.660 0.001 0.000 0.342 108 W C 0.497 177.087 176.519 0.120 0.000 1.294 108 W CA 0.248 57.647 57.345 0.090 0.000 1.246 108 W CB 0.383 29.918 29.460 0.126 0.000 1.156 108 W HN 0.411 nan 8.180 nan 0.000 0.572 109 G N 2.321 110.737 108.800 -0.640 0.000 2.591 109 G HA2 0.706 4.665 3.960 -0.002 0.000 0.306 109 G HA3 0.706 4.665 3.960 -0.002 0.000 0.306 109 G C -0.832 173.229 174.900 -1.399 0.000 1.334 109 G CA -0.102 44.580 45.100 -0.696 0.000 0.981 109 G HN 1.097 nan 8.290 nan 0.000 0.491 110 G N -0.130 107.941 108.800 -1.215 0.000 2.348 110 G HA2 0.459 4.418 3.960 -0.002 0.000 0.296 110 G HA3 0.459 4.418 3.960 -0.002 0.000 0.296 110 G C -1.985 172.699 174.900 -0.359 0.000 1.258 110 G CA -0.642 43.891 45.100 -0.945 0.000 0.868 110 G HN 0.634 nan 8.290 nan 0.000 0.488 111 I N 1.152 121.693 120.570 -0.048 0.000 2.436 111 I HA 0.430 4.599 4.170 -0.002 0.000 0.289 111 I C -0.459 175.753 176.117 0.159 0.000 1.010 111 I CA -1.062 60.267 61.300 0.047 0.000 1.098 111 I CB 1.520 39.531 38.000 0.018 0.000 1.266 111 I HN 0.288 nan 8.210 nan 0.000 0.434 112 I N 5.312 125.935 120.570 0.088 0.000 2.291 112 I HA 0.277 4.446 4.170 -0.002 0.000 0.290 112 I C 0.960 177.019 176.117 -0.097 0.000 1.050 112 I CA -0.103 61.184 61.300 -0.022 0.000 1.245 112 I CB 0.865 38.794 38.000 -0.118 0.000 1.405 112 I HN 0.576 nan 8.210 nan 0.000 0.478 113 G N 7.437 116.197 108.800 -0.066 0.000 2.415 113 G HA2 0.499 4.458 3.960 -0.002 0.000 0.269 113 G HA3 0.499 4.458 3.960 -0.002 0.000 0.269 113 G C -0.208 174.440 174.900 -0.421 0.000 1.209 113 G CA -0.386 44.567 45.100 -0.244 0.000 0.835 113 G HN 0.397 nan 8.290 nan 0.000 0.534 114 I N 1.644 121.845 120.570 -0.614 0.000 2.354 114 I HA 0.394 4.562 4.170 -0.002 0.000 0.292 114 I C -0.888 174.816 176.117 -0.688 0.000 0.989 114 I CA -1.228 59.794 61.300 -0.463 0.000 1.188 114 I CB 0.894 38.719 38.000 -0.292 0.000 1.342 114 I HN 0.373 nan 8.210 nan 0.000 0.457 115 Y N 3.863 124.118 120.300 -0.075 0.000 2.512 115 Y HA 0.447 4.998 4.550 0.001 0.000 0.348 115 Y C 0.231 176.116 175.900 -0.025 0.000 0.990 115 Y CA -1.161 56.912 58.100 -0.045 0.000 1.033 115 Y CB 1.694 40.130 38.460 -0.041 0.000 1.259 115 Y HN 0.184 nan 8.280 nan 0.000 0.461 116 V N 2.177 122.163 119.914 0.119 0.000 2.599 116 V HA -0.056 4.063 4.120 -0.002 0.000 0.300 116 V C -0.084 176.070 176.094 0.100 0.000 1.034 116 V CA 0.316 62.663 62.300 0.079 0.000 1.115 116 V CB 0.417 32.265 31.823 0.041 0.000 0.934 116 V HN 0.691 nan 8.190 nan 0.000 0.485 117 D N 4.286 124.753 120.400 0.111 0.000 2.485 117 D HA 0.510 5.149 4.640 -0.002 0.000 0.221 117 D C 0.283 176.625 176.300 0.069 0.000 1.112 117 D CA 0.925 54.984 54.000 0.098 0.000 0.911 117 D CB 0.325 41.206 40.800 0.135 0.000 1.019 117 D HN 1.026 nan 8.370 nan 0.000 0.516 118 G N 2.935 111.757 108.800 0.036 0.000 2.785 118 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.686 118 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.686 118 G C -0.318 174.595 174.900 0.022 0.000 1.155 118 G CA -0.534 44.574 45.100 0.014 0.000 0.760 118 G HN 0.657 nan 8.290 nan 0.000 0.624 119 Q N 0.375 120.180 119.800 0.009 0.000 2.286 119 Q HA 0.383 4.722 4.340 -0.002 0.000 0.290 119 Q C 0.487 176.492 176.000 0.009 0.000 1.049 119 Q CA 0.797 56.604 55.803 0.007 0.000 0.923 119 Q CB 0.208 28.947 28.738 0.000 0.000 1.183 119 Q HN 0.563 nan 8.270 nan 0.000 0.383 120 Q N 2.541 122.343 119.800 0.004 0.000 2.458 120 Q HA 0.083 4.422 4.340 -0.002 0.000 0.332 120 Q C -0.011 175.977 176.000 -0.020 0.000 0.825 120 Q CA 0.181 55.983 55.803 -0.001 0.000 1.076 120 Q CB 0.944 29.685 28.738 0.005 0.000 1.394 120 Q HN 0.919 nan 8.270 nan 0.000 0.393 121 T N -2.737 111.810 114.554 -0.013 0.000 3.160 121 T HA -0.068 4.281 4.350 -0.002 0.000 0.257 121 T C 1.138 175.831 174.700 -0.011 0.000 1.147 121 T CA 0.857 62.949 62.100 -0.014 0.000 1.064 121 T CB -0.140 68.723 68.868 -0.008 0.000 0.949 121 T HN 0.293 nan 8.240 nan 0.000 0.526 122 N N 0.356 119.051 118.700 -0.008 0.000 2.280 122 N HA 0.027 4.766 4.740 -0.002 0.000 0.192 122 N C -0.181 175.330 175.510 0.001 0.000 1.109 122 N CA -0.191 52.859 53.050 -0.001 0.000 0.855 122 N CB -0.714 37.775 38.487 0.003 0.000 0.974 122 N HN 0.152 nan 8.380 nan 0.000 0.482 123 T N 3.594 118.137 114.554 -0.019 0.000 2.822 123 T HA 0.068 4.417 4.350 -0.002 0.000 0.288 123 T C -2.423 172.296 174.700 0.031 0.000 0.991 123 T CA -0.268 61.814 62.100 -0.031 0.000 1.176 123 T CB 0.471 69.247 68.868 -0.154 0.000 0.951 123 T HN 0.217 nan 8.240 nan 0.000 0.526 124 P HA 0.233 nan 4.420 nan 0.000 0.271 124 P C -2.408 175.004 177.300 0.185 0.000 1.216 124 P CA -1.475 61.696 63.100 0.119 0.000 0.776 124 P CB -0.193 31.576 31.700 0.115 0.000 0.881 125 P HA 0.296 nan 4.420 nan 0.000 0.266 125 P C 0.315 177.699 177.300 0.141 0.000 1.195 125 P CA 0.776 63.954 63.100 0.130 0.000 0.768 125 P CB 0.375 32.115 31.700 0.066 0.000 0.838 126 G N 1.806 110.710 108.800 0.172 0.000 2.333 126 G HA2 0.115 4.074 3.960 -0.002 0.000 0.288 126 G HA3 0.115 4.074 3.960 -0.002 0.000 0.288 126 G C -1.836 173.068 174.900 0.006 0.000 1.286 126 G CA -0.666 44.435 45.100 0.002 0.000 0.865 126 G HN 0.423 nan 8.290 nan 0.000 0.506 127 N N 0.022 118.603 118.700 -0.197 0.000 2.392 127 N HA 0.584 5.322 4.740 -0.002 0.000 0.283 127 N C -1.648 173.704 175.510 -0.264 0.000 1.003 127 N CA -0.113 52.881 53.050 -0.094 0.000 0.892 127 N CB 1.992 40.443 38.487 -0.060 0.000 1.193 127 N HN 0.413 nan 8.380 nan 0.000 0.487 128 Y N -0.104 120.193 120.300 -0.004 0.000 2.446 128 Y HA 0.400 4.948 4.550 -0.004 0.000 0.345 128 Y C 0.698 176.595 175.900 -0.004 0.000 0.984 128 Y CA -0.749 57.351 58.100 0.000 0.000 1.058 128 Y CB 2.146 40.605 38.460 -0.001 0.000 1.220 128 Y HN 0.383 nan 8.280 nan 0.000 0.455 129 T N 0.682 115.314 114.554 0.130 0.000 2.906 129 T HA 0.698 5.047 4.350 -0.002 0.000 0.295 129 T C -1.802 172.925 174.700 0.045 0.000 1.061 129 T CA -0.826 61.313 62.100 0.065 0.000 1.000 129 T CB 1.848 70.732 68.868 0.026 0.000 1.103 129 T HN 0.462 nan 8.240 nan 0.000 0.486 130 L N 1.724 122.951 121.223 0.007 0.000 2.376 130 L HA 0.705 5.044 4.340 -0.002 0.000 0.275 130 L C -0.714 176.137 176.870 -0.032 0.000 0.987 130 L CA -0.112 54.712 54.840 -0.027 0.000 0.828 130 L CB 2.048 44.076 42.059 -0.052 0.000 1.249 130 L HN 0.943 nan 8.230 nan 0.000 0.409 131 T N 6.506 121.043 114.554 -0.029 0.000 2.758 131 T HA 0.672 5.021 4.350 -0.002 0.000 0.285 131 T C -0.438 174.249 174.700 -0.021 0.000 0.981 131 T CA -0.198 61.892 62.100 -0.017 0.000 0.965 131 T CB 0.702 69.568 68.868 -0.004 0.000 0.927 131 T HN 0.455 nan 8.240 nan 0.000 0.448 132 L N 2.915 124.128 121.223 -0.016 0.000 2.362 132 L HA 0.567 4.906 4.340 -0.002 0.000 0.275 132 L C 0.080 176.974 176.870 0.040 0.000 0.998 132 L CA -0.803 54.031 54.840 -0.010 0.000 0.820 132 L CB 2.188 44.222 42.059 -0.042 0.000 1.270 132 L HN 0.541 nan 8.230 nan 0.000 0.415 133 T N 1.295 115.888 114.554 0.064 0.000 2.779 133 T HA 0.478 4.827 4.350 -0.002 0.000 0.280 133 T C 0.350 175.216 174.700 0.277 0.000 0.987 133 T CA -0.567 61.622 62.100 0.149 0.000 0.966 133 T CB 1.667 70.635 68.868 0.168 0.000 0.933 133 T HN 0.712 nan 8.240 nan 0.000 0.442 134 G N 1.112 110.075 108.800 0.272 0.000 2.503 134 G HA2 0.607 4.565 3.960 -0.002 0.000 0.257 134 G HA3 0.607 4.565 3.960 -0.002 0.000 0.257 134 G C 0.185 175.300 174.900 0.358 0.000 1.214 134 G CA 0.023 45.324 45.100 0.335 0.000 0.839 134 G HN 1.017 nan 8.290 nan 0.000 0.559 135 G N -0.364 108.641 108.800 0.341 0.000 2.435 135 G HA2 0.612 4.571 3.960 -0.002 0.000 0.296 135 G HA3 0.612 4.571 3.960 -0.002 0.000 0.296 135 G C -1.565 173.375 174.900 0.067 0.000 1.240 135 G CA -0.235 44.811 45.100 -0.091 0.000 0.872 135 G HN 1.322 nan 8.290 nan 0.000 0.480 136 Y N -1.943 118.243 120.300 -0.190 0.000 2.581 136 Y HA 0.824 5.372 4.550 -0.003 0.000 0.345 136 Y C -0.976 174.940 175.900 0.027 0.000 1.036 136 Y CA -2.043 56.060 58.100 0.006 0.000 1.042 136 Y CB 1.889 40.340 38.460 -0.015 0.000 1.289 136 Y HN 0.749 nan 8.280 nan 0.000 0.471 137 W N 2.823 124.203 121.300 0.134 0.000 2.570 137 W HA 0.841 5.500 4.660 -0.003 0.000 0.337 137 W C -1.786 174.701 176.519 -0.053 0.000 1.067 137 W CA -1.100 56.227 57.345 -0.029 0.000 1.229 137 W CB 2.026 31.336 29.460 -0.250 0.000 1.355 137 W HN 1.010 nan 8.180 nan 0.000 0.555 138 A N 5.364 127.842 122.820 -0.572 0.000 2.520 138 A HA 0.438 4.757 4.320 -0.002 0.000 0.298 138 A C -0.359 176.838 177.584 -0.644 0.000 1.051 138 A CA -0.839 51.005 52.037 -0.323 0.000 0.690 138 A CB 1.382 20.296 19.000 -0.143 0.000 1.281 138 A HN 0.635 nan 8.150 nan 0.000 0.402 139 K N 0.000 120.292 120.400 -0.180 0.000 2.780 139 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 139 K CA 0.000 56.316 56.287 0.049 0.000 0.838 139 K CB 0.000 32.597 32.500 0.162 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543