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 2jkl_1_D DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPTD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GIIGIYVDGQ QTNTPPGNYT LTLTGGYWA 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 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.345 174.900 -0.925 0.000 0.946 0 G CA 0.000 44.779 45.100 -0.534 0.000 0.502 1 S N -0.629 114.156 115.700 -1.525 0.000 2.547 1 S HA 0.709 5.179 4.470 0.000 0.000 0.270 1 S C -1.629 172.579 174.600 -0.655 0.000 1.150 1 S CA -0.766 56.923 58.200 -0.852 0.000 0.850 1 S CB 1.922 64.894 63.200 -0.380 0.000 1.118 1 S HN 0.943 nan 8.310 nan 0.000 0.461 2 F N 2.049 121.841 119.950 -0.264 0.000 2.408 2 F HA 0.639 5.166 4.527 0.000 0.000 0.344 2 F C -0.106 175.576 175.800 -0.197 0.000 1.112 2 F CA 0.017 57.971 58.000 -0.076 0.000 1.096 2 F CB 1.599 40.679 39.000 0.134 0.000 1.129 2 F HN 0.673 nan 8.300 nan 0.000 0.486 3 T N 7.798 121.669 114.554 -1.137 0.000 2.788 3 T HA 0.309 4.659 4.350 0.000 0.000 0.296 3 T C -2.665 171.231 174.700 -1.339 0.000 1.009 3 T CA -1.407 60.044 62.100 -1.082 0.000 0.949 3 T CB 1.116 69.246 68.868 -1.230 0.000 0.946 3 T HN 0.309 nan 8.240 nan 0.000 0.453 4 P HA 0.248 nan 4.420 nan 0.000 0.266 4 P C -0.458 176.678 177.300 -0.275 0.000 1.215 4 P CA -0.011 62.847 63.100 -0.403 0.000 0.763 4 P CB 0.493 32.174 31.700 -0.031 0.000 0.806 5 S N 2.567 118.172 115.700 -0.158 0.000 2.548 5 S HA 0.603 5.073 4.470 0.000 0.000 0.168 5 S C -0.467 174.176 174.600 0.073 0.000 1.068 5 S CA 0.154 58.340 58.200 -0.022 0.000 1.129 5 S CB -0.624 62.593 63.200 0.029 0.000 1.435 5 S HN 0.730 nan 8.310 nan 0.000 0.410 6 G N 1.690 110.539 108.800 0.083 0.000 2.345 6 G HA2 0.380 4.340 3.960 0.000 0.000 0.285 6 G HA3 0.380 4.340 3.960 0.000 0.000 0.285 6 G C -0.458 174.501 174.900 0.098 0.000 1.297 6 G CA 0.128 45.291 45.100 0.106 0.000 0.875 6 G HN 1.043 nan 8.290 nan 0.000 0.506 7 T N -2.377 112.236 114.554 0.098 0.000 2.884 7 T HA 0.752 5.102 4.350 0.000 0.000 0.277 7 T C -0.058 174.696 174.700 0.090 0.000 0.976 7 T CA -0.020 62.129 62.100 0.081 0.000 0.956 7 T CB 1.783 70.688 68.868 0.063 0.000 1.113 7 T HN 0.763 nan 8.240 nan 0.000 0.554 8 T N 0.542 115.137 114.554 0.069 0.000 2.807 8 T HA 0.665 5.015 4.350 0.000 0.000 0.279 8 T C 0.153 174.878 174.700 0.042 0.000 0.993 8 T CA -0.667 61.470 62.100 0.062 0.000 0.970 8 T CB 1.212 70.114 68.868 0.057 0.000 0.950 8 T HN 0.994 nan 8.240 nan 0.000 0.441 9 G N 1.517 110.337 108.800 0.033 0.000 2.379 9 G HA2 0.570 4.530 3.960 0.000 0.000 0.327 9 G HA3 0.570 4.530 3.960 0.000 0.000 0.327 9 G C -0.665 174.234 174.900 -0.001 0.000 1.145 9 G CA -0.517 44.591 45.100 0.013 0.000 0.905 9 G HN 0.614 nan 8.290 nan 0.000 0.466 10 T N 1.459 116.010 114.554 -0.005 0.000 2.786 10 T HA 0.466 4.816 4.350 0.000 0.000 0.283 10 T C -0.073 174.617 174.700 -0.017 0.000 0.992 10 T CA -0.247 61.849 62.100 -0.007 0.000 0.954 10 T CB 1.464 70.333 68.868 0.003 0.000 0.934 10 T HN 0.362 nan 8.240 nan 0.000 0.440 11 T N 5.118 119.656 114.554 -0.026 0.000 2.733 11 T HA 0.387 4.737 4.350 0.000 0.000 0.294 11 T C -0.020 174.675 174.700 -0.008 0.000 0.956 11 T CA -0.608 61.471 62.100 -0.034 0.000 0.987 11 T CB 0.451 69.281 68.868 -0.064 0.000 0.920 11 T HN 0.374 nan 8.240 nan 0.000 0.470 12 K N 2.546 122.945 120.400 -0.002 0.000 2.259 12 K HA 0.751 5.071 4.320 0.000 0.000 0.252 12 K C -1.261 175.354 176.600 0.026 0.000 0.936 12 K CA -1.023 55.277 56.287 0.021 0.000 0.810 12 K CB 2.161 34.670 32.500 0.016 0.000 1.143 12 K HN 0.287 nan 8.250 nan 0.000 0.427 13 L N 0.770 122.032 121.223 0.065 0.000 2.505 13 L HA 0.337 4.677 4.340 0.000 0.000 0.266 13 L C -1.369 175.575 176.870 0.123 0.000 0.954 13 L CA 0.020 54.898 54.840 0.062 0.000 0.852 13 L CB 2.447 44.523 42.059 0.028 0.000 1.282 13 L HN 0.531 nan 8.230 nan 0.000 0.403 14 T N 4.348 118.953 114.554 0.085 0.000 2.744 14 T HA 0.571 4.922 4.350 0.000 0.000 0.291 14 T C -0.408 174.347 174.700 0.092 0.000 0.957 14 T CA -0.253 61.911 62.100 0.106 0.000 1.002 14 T CB 1.101 70.004 68.868 0.058 0.000 0.919 14 T HN 0.375 nan 8.240 nan 0.000 0.468 15 V N 4.847 124.848 119.914 0.146 0.000 2.439 15 V HA 0.650 4.770 4.120 0.000 0.000 0.282 15 V C 0.765 176.905 176.094 0.077 0.000 1.039 15 V CA -0.574 61.771 62.300 0.075 0.000 0.913 15 V CB 1.456 33.299 31.823 0.033 0.000 0.983 15 V HN 1.102 nan 8.190 nan 0.000 0.460 16 T N 1.381 115.959 114.554 0.039 0.000 2.831 16 T HA 0.623 4.973 4.350 0.000 0.000 0.287 16 T C -0.338 174.375 174.700 0.021 0.000 1.070 16 T CA -0.893 61.226 62.100 0.033 0.000 1.010 16 T CB 2.046 70.928 68.868 0.023 0.000 1.264 16 T HN 0.550 nan 8.240 nan 0.000 0.532 17 E N 0.164 120.375 120.200 0.018 0.000 2.602 17 E HA 0.256 4.606 4.350 0.000 0.000 0.255 17 E C 1.092 177.697 176.600 0.009 0.000 1.268 17 E CA -0.906 55.502 56.400 0.013 0.000 1.007 17 E CB 0.828 30.535 29.700 0.012 0.000 1.208 17 E HN 0.684 nan 8.360 nan 0.000 0.584 18 K N 0.326 120.730 120.400 0.006 0.000 2.032 18 K HA -0.125 4.195 4.320 0.000 0.000 0.209 18 K C 0.878 177.481 176.600 0.005 0.000 1.048 18 K CA 0.844 57.134 56.287 0.004 0.000 0.927 18 K CB -0.147 32.355 32.500 0.003 0.000 0.712 18 K HN 0.443 nan 8.250 nan 0.000 0.441 19 C N 2.888 122.191 119.300 0.005 0.000 2.416 19 C HA 0.216 4.676 4.460 0.000 0.000 0.355 19 C C -0.259 174.735 174.990 0.007 0.000 1.211 19 C CA -0.544 58.477 59.018 0.005 0.000 1.699 19 C CB -0.820 26.923 27.740 0.005 0.000 2.310 19 C HN 0.422 nan 8.230 nan 0.000 0.539 20 Q N 4.815 124.619 119.800 0.006 0.000 2.331 20 Q HA 0.611 4.951 4.340 0.000 0.000 0.267 20 Q C -1.535 174.468 176.000 0.006 0.000 1.006 20 Q CA -0.496 55.311 55.803 0.008 0.000 0.818 20 Q CB 1.690 30.433 28.738 0.007 0.000 1.276 20 Q HN 0.686 nan 8.270 nan 0.000 0.450 21 V N 5.383 125.301 119.914 0.007 0.000 2.304 21 V HA 0.398 4.518 4.120 0.000 0.000 0.278 21 V C -0.329 175.768 176.094 0.006 0.000 1.018 21 V CA -0.634 61.669 62.300 0.006 0.000 0.814 21 V CB 1.021 32.847 31.823 0.005 0.000 1.021 21 V HN 0.739 nan 8.190 nan 0.000 0.440 22 R N 3.306 123.809 120.500 0.005 0.000 2.248 22 R HA 0.518 4.858 4.340 0.000 0.000 0.328 22 R C -0.794 175.508 176.300 0.003 0.000 1.067 22 R CA -0.281 55.822 56.100 0.005 0.000 0.924 22 R CB 1.260 31.562 30.300 0.004 0.000 1.013 22 R HN 0.502 nan 8.270 nan 0.000 0.454 23 V N 3.411 123.327 119.914 0.003 0.000 2.398 23 V HA 0.583 4.703 4.120 0.000 0.000 0.286 23 V C 0.913 177.008 176.094 0.002 0.000 1.026 23 V CA -0.057 62.245 62.300 0.002 0.000 0.868 23 V CB 1.047 32.871 31.823 0.002 0.000 0.982 23 V HN 1.086 nan 8.190 nan 0.000 0.443 24 G N 4.906 113.707 108.800 0.001 0.000 2.593 24 G HA2 -0.171 3.789 3.960 0.000 0.000 0.237 24 G HA3 -0.171 3.789 3.960 0.000 0.000 0.237 24 G C -0.524 174.377 174.900 0.001 0.000 1.312 24 G CA -0.302 44.798 45.100 0.001 0.000 0.896 24 G HN 0.691 nan 8.290 nan 0.000 0.574 25 D N -0.083 120.317 120.400 0.000 0.000 2.449 25 D HA 0.334 4.975 4.640 0.000 0.000 0.236 25 D C 1.014 177.314 176.300 0.000 0.000 1.149 25 D CA -0.065 53.935 54.000 0.000 0.000 0.878 25 D CB 0.739 41.539 40.800 -0.000 0.000 1.198 25 D HN 0.714 nan 8.370 nan 0.000 0.446 26 L N 2.069 123.292 121.223 -0.000 0.000 2.525 26 L HA 0.184 4.524 4.340 0.000 0.000 0.278 26 L C 0.419 177.289 176.870 -0.001 0.000 1.218 26 L CA 0.781 55.621 54.840 -0.001 0.000 0.878 26 L CB 0.148 42.206 42.059 -0.002 0.000 1.127 26 L HN 0.585 nan 8.230 nan 0.000 0.492 27 T N 1.317 115.871 114.554 0.000 0.000 2.841 27 T HA 0.557 4.907 4.350 0.000 0.000 0.296 27 T C -0.570 174.130 174.700 0.000 0.000 1.166 27 T CA -0.926 61.174 62.100 0.001 0.000 1.007 27 T CB 0.920 69.791 68.868 0.004 0.000 1.253 27 T HN 0.343 nan 8.240 nan 0.000 0.511 28 V N 1.504 121.417 119.914 -0.001 0.000 2.439 28 V HA 0.595 4.715 4.120 0.000 0.000 0.271 28 V C 0.570 176.666 176.094 0.005 0.000 1.040 28 V CA 0.042 62.340 62.300 -0.004 0.000 1.002 28 V CB -0.333 31.483 31.823 -0.012 0.000 1.000 28 V HN 1.251 nan 8.190 nan 0.000 0.477 29 A N 6.125 128.947 122.820 0.003 0.000 2.449 29 A HA 0.887 5.207 4.320 0.000 0.000 0.302 29 A C -0.634 176.950 177.584 0.002 0.000 1.048 29 A CA -0.880 51.163 52.037 0.009 0.000 0.708 29 A CB 1.776 20.784 19.000 0.012 0.000 1.274 29 A HN 0.720 nan 8.150 nan 0.000 0.410 30 K N 0.631 121.031 120.400 0.001 0.000 2.502 30 K HA 0.590 4.910 4.320 0.000 0.000 0.257 30 K C -0.449 176.148 176.600 -0.005 0.000 0.938 30 K CA -0.620 55.663 56.287 -0.007 0.000 0.819 30 K CB 2.307 34.795 32.500 -0.020 0.000 1.333 30 K HN 0.890 nan 8.250 nan 0.000 0.434 31 T N -1.399 113.152 114.554 -0.005 0.000 2.899 31 T HA 0.118 4.468 4.350 0.000 0.000 0.295 31 T C 1.221 175.914 174.700 -0.012 0.000 1.033 31 T CA -0.535 61.564 62.100 -0.003 0.000 1.084 31 T CB 0.827 69.694 68.868 -0.001 0.000 0.979 31 T HN 0.742 nan 8.240 nan 0.000 0.532 32 R N 1.293 121.787 120.500 -0.011 0.000 2.152 32 R HA 0.002 4.342 4.340 0.000 0.000 0.232 32 R C 2.274 178.563 176.300 -0.018 0.000 1.117 32 R CA 1.319 57.406 56.100 -0.022 0.000 0.981 32 R CB -1.196 29.095 30.300 -0.015 0.000 0.870 32 R HN 0.742 nan 8.270 nan 0.000 0.451 33 G N 1.119 109.913 108.800 -0.010 0.000 2.509 33 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 33 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 33 G C 1.212 176.108 174.900 -0.007 0.000 1.124 33 G CA 0.116 45.212 45.100 -0.007 0.000 0.776 33 G HN 0.409 nan 8.290 nan 0.000 0.547 34 Q N -0.546 119.248 119.800 -0.010 0.000 2.425 34 Q HA 0.249 4.589 4.340 0.000 0.000 0.204 34 Q C 0.871 176.865 176.000 -0.010 0.000 0.933 34 Q CA -0.122 55.676 55.803 -0.008 0.000 0.939 34 Q CB 0.149 28.882 28.738 -0.009 0.000 1.044 34 Q HN 0.395 nan 8.270 nan 0.000 0.513 35 L N 2.548 123.760 121.223 -0.018 0.000 2.727 35 L HA 0.118 4.458 4.340 0.000 0.000 0.237 35 L C 0.465 177.332 176.870 -0.005 0.000 1.370 35 L CA -0.403 54.424 54.840 -0.021 0.000 1.248 35 L CB -0.943 41.089 42.059 -0.047 0.000 1.556 35 L HN 0.114 nan 8.230 nan 0.000 0.420 36 T N -4.284 110.272 114.554 0.003 0.000 2.816 36 T HA 0.161 4.511 4.350 0.000 0.000 0.282 36 T C 0.029 174.739 174.700 0.018 0.000 0.993 36 T CA -0.910 61.194 62.100 0.008 0.000 0.994 36 T CB 1.616 70.489 68.868 0.007 0.000 1.025 36 T HN 0.151 nan 8.240 nan 0.000 0.529 37 D N 0.360 120.769 120.400 0.015 0.000 2.493 37 D HA 0.333 4.973 4.640 0.000 0.000 0.240 37 D C 1.199 177.512 176.300 0.022 0.000 1.142 37 D CA 1.302 55.313 54.000 0.018 0.000 0.872 37 D CB -0.080 40.723 40.800 0.006 0.000 1.173 37 D HN 1.098 nan 8.370 nan 0.000 0.467 38 A N 2.172 125.016 122.820 0.039 0.000 3.396 38 A HA -0.145 4.175 4.320 0.000 0.000 0.267 38 A C 0.914 178.573 177.584 0.125 0.000 1.139 38 A CA 0.987 53.051 52.037 0.045 0.000 1.115 38 A CB -2.320 16.657 19.000 -0.038 0.000 1.133 38 A HN 1.256 nan 8.150 nan 0.000 0.920 39 A N 0.572 123.452 122.820 0.101 0.000 2.520 39 A HA 0.518 4.838 4.320 0.000 0.000 0.245 39 A C -1.503 176.162 177.584 0.135 0.000 1.072 39 A CA -0.181 51.913 52.037 0.094 0.000 0.761 39 A CB -0.147 18.878 19.000 0.041 0.000 1.004 39 A HN 0.497 nan 8.150 nan 0.000 0.499 40 P HA 0.256 nan 4.420 nan 0.000 0.280 40 P C 0.298 177.541 177.300 -0.095 0.000 1.244 40 P CA -0.048 63.044 63.100 -0.013 0.000 0.784 40 P CB 0.993 32.701 31.700 0.014 0.000 0.913 41 I N 1.005 121.461 120.570 -0.190 0.000 2.729 41 I HA 0.284 4.454 4.170 0.000 0.000 0.256 41 I C 1.196 177.226 176.117 -0.144 0.000 1.115 41 I CA 0.792 62.009 61.300 -0.138 0.000 1.446 41 I CB 0.080 38.002 38.000 -0.129 0.000 1.176 41 I HN 0.517 nan 8.210 nan 0.000 0.446 42 G N 0.998 109.671 108.800 -0.212 0.000 2.361 42 G HA2 0.306 4.266 3.960 0.000 0.000 0.299 42 G HA3 0.306 4.266 3.960 0.000 0.000 0.299 42 G C -3.194 171.582 174.900 -0.207 0.000 1.544 42 G CA -0.615 44.384 45.100 -0.167 0.000 0.860 42 G HN -0.251 nan 8.290 nan 0.000 0.610 43 P HA 0.651 nan 4.420 nan 0.000 0.285 43 P C -0.841 176.396 177.300 -0.104 0.000 1.269 43 P CA -0.666 62.353 63.100 -0.134 0.000 0.844 43 P CB 2.300 33.949 31.700 -0.085 0.000 1.094 44 V N 1.334 121.193 119.914 -0.092 0.000 2.409 44 V HA 0.254 4.374 4.120 0.000 0.000 0.290 44 V C 0.625 176.703 176.094 -0.026 0.000 1.017 44 V CA -0.549 61.713 62.300 -0.063 0.000 0.841 44 V CB 1.315 33.087 31.823 -0.084 0.000 1.003 44 V HN 0.733 nan 8.190 nan 0.000 0.426 45 T N 2.442 116.984 114.554 -0.019 0.000 2.913 45 T HA 0.656 5.006 4.350 0.000 0.000 0.297 45 T C -0.385 174.328 174.700 0.022 0.000 1.029 45 T CA -0.473 61.617 62.100 -0.017 0.000 1.104 45 T CB 1.532 70.383 68.868 -0.028 0.000 0.964 45 T HN 0.354 nan 8.240 nan 0.000 0.532 46 V N 3.343 123.266 119.914 0.014 0.000 2.638 46 V HA 0.480 4.600 4.120 0.000 0.000 0.306 46 V C -0.838 175.259 176.094 0.005 0.000 1.052 46 V CA -0.812 61.549 62.300 0.101 0.000 0.885 46 V CB 1.904 33.936 31.823 0.347 0.000 0.999 46 V HN 0.906 nan 8.190 nan 0.000 0.424 47 Q N 3.094 122.928 119.800 0.057 0.000 2.337 47 Q HA 0.641 4.981 4.340 0.000 0.000 0.260 47 Q C -0.504 175.547 176.000 0.085 0.000 0.982 47 Q CA -0.188 55.627 55.803 0.021 0.000 0.734 47 Q CB 2.421 31.157 28.738 -0.004 0.000 1.272 47 Q HN 0.912 nan 8.270 nan 0.000 0.461 48 A N 3.059 125.949 122.820 0.117 0.000 2.303 48 A HA 0.847 5.167 4.320 0.000 0.000 0.317 48 A C -0.729 176.907 177.584 0.086 0.000 1.149 48 A CA -0.308 51.813 52.037 0.139 0.000 0.822 48 A CB 0.652 19.777 19.000 0.208 0.000 1.131 48 A HN 0.561 nan 8.150 nan 0.000 0.493 49 L N 0.583 121.850 121.223 0.074 0.000 2.422 49 L HA 0.677 5.017 4.340 0.000 0.000 0.264 49 L C 0.981 177.872 176.870 0.034 0.000 0.984 49 L CA 0.545 55.412 54.840 0.045 0.000 0.819 49 L CB 2.055 44.136 42.059 0.035 0.000 1.330 49 L HN 1.342 nan 8.230 nan 0.000 0.410 50 G N 1.004 109.813 108.800 0.016 0.000 2.179 50 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 50 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 50 G C 0.330 175.211 174.900 -0.032 0.000 1.010 50 G CA 0.330 45.426 45.100 -0.007 0.000 0.736 50 G HN 0.669 nan 8.290 nan 0.000 0.513 51 C N 1.552 120.844 119.300 -0.014 0.000 2.548 51 C HA 0.283 4.743 4.460 0.000 0.000 0.297 51 C C 2.020 176.989 174.990 -0.035 0.000 1.422 51 C CA -0.312 58.682 59.018 -0.040 0.000 1.785 51 C CB -0.875 26.875 27.740 0.016 0.000 2.593 51 C HN 0.717 nan 8.230 nan 0.000 0.545 52 D N 1.695 122.075 120.400 -0.034 0.000 2.221 52 D HA -0.141 4.499 4.640 0.000 0.000 0.204 52 D C 1.392 177.667 176.300 -0.042 0.000 0.982 52 D CA 1.565 55.550 54.000 -0.025 0.000 0.857 52 D CB 0.183 40.970 40.800 -0.021 0.000 0.934 52 D HN 0.519 nan 8.370 nan 0.000 0.475 53 A N -0.097 122.679 122.820 -0.074 0.000 2.594 53 A HA 0.270 4.590 4.320 0.000 0.000 0.287 53 A C 0.408 177.922 177.584 -0.116 0.000 1.227 53 A CA -0.549 51.438 52.037 -0.083 0.000 0.952 53 A CB 0.407 19.358 19.000 -0.082 0.000 1.161 53 A HN -0.058 nan 8.150 nan 0.000 0.524 54 R N -0.141 120.284 120.500 -0.126 0.000 2.837 54 R HA 0.446 4.786 4.340 0.000 0.000 0.271 54 R C -1.082 175.195 176.300 -0.038 0.000 0.993 54 R CA -0.524 55.489 56.100 -0.145 0.000 0.931 54 R CB 0.940 31.013 30.300 -0.380 0.000 1.206 54 R HN 0.379 nan 8.270 nan 0.000 0.474 55 Q N 1.073 120.896 119.800 0.038 0.000 2.349 55 Q HA 0.273 4.613 4.340 0.000 0.000 0.254 55 Q C -0.166 175.907 176.000 0.122 0.000 0.980 55 Q CA -0.491 55.339 55.803 0.045 0.000 0.924 55 Q CB 1.737 30.526 28.738 0.086 0.000 1.209 55 Q HN 0.229 nan 8.270 nan 0.000 0.445 56 V N 2.207 122.148 119.914 0.046 0.000 2.788 56 V HA 0.274 4.394 4.120 0.000 0.000 0.307 56 V C 0.200 176.420 176.094 0.209 0.000 1.069 56 V CA 0.504 62.902 62.300 0.164 0.000 1.173 56 V CB 0.759 32.701 31.823 0.198 0.000 0.925 56 V HN 0.874 nan 8.190 nan 0.000 0.492 57 A N 5.846 128.920 122.820 0.424 0.000 2.606 57 A HA 0.843 5.163 4.320 0.000 0.000 0.293 57 A C -1.691 176.240 177.584 0.578 0.000 1.082 57 A CA -0.615 51.754 52.037 0.553 0.000 0.685 57 A CB 1.617 21.020 19.000 0.672 0.000 1.284 57 A HN 0.546 nan 8.150 nan 0.000 0.408 58 L N 1.104 122.585 121.223 0.430 0.000 2.385 58 L HA 0.605 4.945 4.340 0.000 0.000 0.273 58 L C -0.202 176.615 176.870 -0.089 0.000 0.990 58 L CA -0.400 54.567 54.840 0.212 0.000 0.821 58 L CB 1.520 43.682 42.059 0.172 0.000 1.279 58 L HN 0.942 nan 8.230 nan 0.000 0.412 59 K N 1.978 122.166 120.400 -0.353 0.000 2.274 59 K HA 0.778 5.098 4.320 0.000 0.000 0.262 59 K C -0.468 176.013 176.600 -0.198 0.000 0.961 59 K CA -0.373 55.598 56.287 -0.525 0.000 0.833 59 K CB 1.969 33.776 32.500 -1.154 0.000 1.102 59 K HN 0.747 nan 8.250 nan 0.000 0.436 60 A N 3.607 126.369 122.820 -0.096 0.000 2.340 60 A HA 0.242 4.562 4.320 0.000 0.000 0.268 60 A C -0.626 177.070 177.584 0.186 0.000 1.100 60 A CA -0.512 51.564 52.037 0.064 0.000 0.803 60 A CB 0.307 19.449 19.000 0.237 0.000 1.043 60 A HN 0.871 nan 8.150 nan 0.000 0.488 61 D N 0.859 121.349 120.400 0.150 0.000 2.419 61 D HA 0.152 4.792 4.640 0.000 0.000 0.236 61 D C 1.476 177.901 176.300 0.208 0.000 1.165 61 D CA 0.885 54.974 54.000 0.149 0.000 0.882 61 D CB 0.647 41.492 40.800 0.076 0.000 1.201 61 D HN 0.548 nan 8.370 nan 0.000 0.443 62 T N 0.586 115.215 114.554 0.124 0.000 2.737 62 T HA -0.180 4.170 4.350 0.000 0.000 0.269 62 T C 0.886 175.416 174.700 -0.283 0.000 1.040 62 T CA 1.159 63.192 62.100 -0.111 0.000 1.142 62 T CB -0.097 68.729 68.868 -0.070 0.000 0.861 62 T HN 0.392 nan 8.240 nan 0.000 0.456 63 D N 0.881 121.226 120.400 -0.092 0.000 2.363 63 D HA 0.036 4.676 4.640 0.000 0.000 0.226 63 D C 1.151 177.442 176.300 -0.015 0.000 1.020 63 D CA 0.495 54.474 54.000 -0.034 0.000 0.892 63 D CB -0.354 40.459 40.800 0.020 0.000 0.900 63 D HN 0.494 nan 8.370 nan 0.000 0.531 64 N N -0.733 117.876 118.700 -0.152 0.000 2.203 64 N HA 0.138 4.878 4.740 0.000 0.000 0.207 64 N C -0.454 174.556 175.510 -0.834 0.000 1.130 64 N CA -0.270 52.553 53.050 -0.378 0.000 0.861 64 N CB 0.595 39.043 38.487 -0.065 0.000 1.005 64 N HN 0.085 nan 8.380 nan 0.000 0.507 65 F N -1.105 118.394 119.950 -0.751 0.000 2.668 65 F HA 0.680 5.207 4.527 0.000 0.000 0.309 65 F C -1.278 174.435 175.800 -0.146 0.000 1.117 65 F CA -0.913 56.710 58.000 -0.629 0.000 0.951 65 F CB 1.578 40.319 39.000 -0.431 0.000 1.323 65 F HN -0.265 nan 8.300 nan 0.000 0.451 66 E N 0.782 121.081 120.200 0.164 0.000 2.405 66 E HA 0.208 4.558 4.350 0.000 0.000 0.283 66 E C -1.625 175.103 176.600 0.214 0.000 1.140 66 E CA -0.682 55.831 56.400 0.188 0.000 0.904 66 E CB 1.520 31.368 29.700 0.246 0.000 1.209 66 E HN 0.831 nan 8.360 nan 0.000 0.428 67 Q N 0.385 120.270 119.800 0.140 0.000 2.461 67 Q HA -0.284 4.056 4.340 0.000 0.000 0.273 67 Q C 0.658 176.689 176.000 0.052 0.000 1.163 67 Q CA 1.010 56.868 55.803 0.092 0.000 0.929 67 Q CB -1.893 26.898 28.738 0.089 0.000 1.334 67 Q HN 1.066 nan 8.270 nan 0.000 0.499 68 G N -0.458 108.352 108.800 0.017 0.000 2.187 68 G HA2 -0.372 3.588 3.960 0.000 0.000 0.261 68 G HA3 -0.372 3.588 3.960 0.000 0.000 0.261 68 G C -0.036 174.770 174.900 -0.156 0.000 1.000 68 G CA 0.980 46.027 45.100 -0.089 0.000 0.718 68 G HN 0.342 nan 8.290 nan 0.000 0.519 69 K N -0.913 119.438 120.400 -0.081 0.000 2.259 69 K HA 0.696 5.016 4.320 0.000 0.000 0.252 69 K C -0.547 176.005 176.600 -0.080 0.000 0.936 69 K CA -0.796 55.507 56.287 0.028 0.000 0.810 69 K CB 1.307 33.980 32.500 0.289 0.000 1.143 69 K HN 0.061 nan 8.250 nan 0.000 0.427 70 F N 2.489 122.533 119.950 0.157 0.000 2.470 70 F HA 0.568 5.095 4.527 0.000 0.000 0.329 70 F C -0.222 175.611 175.800 0.055 0.000 1.072 70 F CA -0.655 57.306 58.000 -0.065 0.000 0.989 70 F CB 1.067 40.008 39.000 -0.099 0.000 1.193 70 F HN 0.405 nan 8.300 nan 0.000 0.481 71 F N 0.220 120.301 119.950 0.218 0.000 2.688 71 F HA 0.616 5.143 4.527 0.000 0.000 0.308 71 F C -1.939 173.875 175.800 0.022 0.000 1.117 71 F CA -1.491 56.514 58.000 0.009 0.000 0.976 71 F CB 0.291 39.104 39.000 -0.312 0.000 1.291 71 F HN 0.128 nan 8.300 nan 0.000 0.439 72 L N 2.750 124.104 121.223 0.218 0.000 2.436 72 L HA 0.545 4.886 4.340 0.000 0.000 0.265 72 L C -0.388 176.688 176.870 0.343 0.000 1.168 72 L CA -0.145 54.818 54.840 0.205 0.000 0.815 72 L CB 1.021 43.177 42.059 0.163 0.000 1.109 72 L HN 0.695 nan 8.230 nan 0.000 0.462 73 I N 0.781 121.522 120.570 0.284 0.000 2.569 73 I HA 0.418 4.588 4.170 0.000 0.000 0.296 73 I C 0.020 176.136 176.117 -0.001 0.000 1.028 73 I CA -0.164 61.265 61.300 0.214 0.000 1.082 73 I CB 1.955 40.066 38.000 0.186 0.000 1.264 73 I HN 0.705 nan 8.210 nan 0.000 0.429 74 S N 3.879 119.425 115.700 -0.255 0.000 2.589 74 S HA 0.142 4.612 4.470 0.000 0.000 0.265 74 S C 0.689 175.117 174.600 -0.286 0.000 1.342 74 S CA -0.289 57.531 58.200 -0.633 0.000 1.005 74 S CB 0.603 63.387 63.200 -0.693 0.000 0.909 74 S HN 0.644 nan 8.310 nan 0.000 0.555 75 D N 1.575 121.816 120.400 -0.266 0.000 2.190 75 D HA -0.143 4.497 4.640 0.000 0.000 0.200 75 D C 1.467 177.704 176.300 -0.104 0.000 0.992 75 D CA 1.678 55.593 54.000 -0.141 0.000 0.854 75 D CB -0.473 40.256 40.800 -0.117 0.000 0.936 75 D HN 0.842 nan 8.370 nan 0.000 0.462 76 N N -0.037 118.593 118.700 -0.118 0.000 2.370 76 N HA -0.073 4.667 4.740 0.000 0.000 0.198 76 N C 0.235 175.705 175.510 -0.066 0.000 1.156 76 N CA 0.231 53.233 53.050 -0.079 0.000 0.839 76 N CB -0.213 38.231 38.487 -0.073 0.000 0.989 76 N HN -0.090 nan 8.380 nan 0.000 0.468 77 N N -0.508 118.150 118.700 -0.070 0.000 2.863 77 N HA -0.244 4.496 4.740 0.000 0.000 0.245 77 N C 0.710 176.194 175.510 -0.044 0.000 1.001 77 N CA 1.252 54.278 53.050 -0.040 0.000 0.901 77 N CB -1.021 37.452 38.487 -0.023 0.000 1.124 77 N HN 0.579 nan 8.380 nan 0.000 0.582 78 R N -0.349 120.113 120.500 -0.063 0.000 2.105 78 R HA 0.130 4.470 4.340 0.000 0.000 0.214 78 R C -0.627 175.637 176.300 -0.060 0.000 1.091 78 R CA 0.759 56.825 56.100 -0.057 0.000 1.007 78 R CB 0.272 30.543 30.300 -0.049 0.000 0.912 78 R HN 0.216 nan 8.270 nan 0.000 0.450 79 D N 1.315 121.686 120.400 -0.048 0.000 2.168 79 D HA 0.185 4.825 4.640 0.000 0.000 0.246 79 D C -0.806 175.542 176.300 0.081 0.000 1.050 79 D CA -0.097 53.918 54.000 0.026 0.000 0.857 79 D CB 1.991 42.865 40.800 0.124 0.000 1.169 79 D HN 0.012 nan 8.370 nan 0.000 0.453 80 K N 1.100 121.455 120.400 -0.075 0.000 2.164 80 K HA 0.486 4.806 4.320 0.000 0.000 0.258 80 K C -0.786 175.672 176.600 -0.237 0.000 0.951 80 K CA -0.986 55.136 56.287 -0.275 0.000 0.844 80 K CB 2.063 33.994 32.500 -0.949 0.000 1.099 80 K HN 0.119 nan 8.250 nan 0.000 0.435 81 L N 3.850 124.971 121.223 -0.170 0.000 2.366 81 L HA 0.322 4.662 4.340 0.000 0.000 0.266 81 L C -1.463 175.376 176.870 -0.051 0.000 1.010 81 L CA -0.439 54.303 54.840 -0.163 0.000 0.879 81 L CB 0.150 42.046 42.059 -0.272 0.000 1.228 81 L HN 0.465 nan 8.230 nan 0.000 0.439 82 Y N 3.949 124.311 120.300 0.104 0.000 2.610 82 Y HA 0.410 4.960 4.550 0.000 0.000 0.332 82 Y C 0.774 176.748 175.900 0.123 0.000 1.201 82 Y CA 0.524 58.727 58.100 0.173 0.000 1.465 82 Y CB 0.728 39.259 38.460 0.118 0.000 1.283 82 Y HN 0.501 nan 8.280 nan 0.000 0.563 83 V N 0.316 120.408 119.914 0.296 0.000 3.130 83 V HA 0.612 4.732 4.120 0.000 0.000 0.310 83 V C -1.025 175.169 176.094 0.167 0.000 1.158 83 V CA -1.219 61.183 62.300 0.171 0.000 1.029 83 V CB 2.421 34.286 31.823 0.071 0.000 1.057 83 V HN 0.685 nan 8.190 nan 0.000 0.436 84 N N 1.302 120.070 118.700 0.114 0.000 2.361 84 N HA 0.683 5.423 4.740 0.000 0.000 0.302 84 N C -1.189 174.304 175.510 -0.029 0.000 1.074 84 N CA -0.294 52.800 53.050 0.074 0.000 0.850 84 N CB 2.243 40.780 38.487 0.083 0.000 1.228 84 N HN 0.762 nan 8.380 nan 0.000 0.491 85 I N 1.556 121.978 120.570 -0.246 0.000 2.378 85 I HA 0.414 4.584 4.170 0.000 0.000 0.291 85 I C 0.189 176.005 176.117 -0.502 0.000 0.992 85 I CA -0.525 60.447 61.300 -0.547 0.000 1.154 85 I CB 1.467 38.789 38.000 -1.130 0.000 1.315 85 I HN 0.231 nan 8.210 nan 0.000 0.448 86 R N 8.333 128.684 120.500 -0.248 0.000 2.548 86 R HA 0.471 4.811 4.340 0.000 0.000 0.280 86 R C -2.928 173.339 176.300 -0.056 0.000 1.061 86 R CA -1.469 54.579 56.100 -0.087 0.000 0.915 86 R CB 2.541 32.855 30.300 0.024 0.000 1.210 86 R HN 0.219 nan 8.270 nan 0.000 0.442 87 P HA 0.028 nan 4.420 nan 0.000 0.271 87 P C 0.460 177.833 177.300 0.120 0.000 1.218 87 P CA -0.093 63.007 63.100 -0.000 0.000 0.780 87 P CB 1.345 33.003 31.700 -0.070 0.000 0.901 88 T N -1.652 113.006 114.554 0.173 0.000 2.995 88 T HA -0.085 4.265 4.350 0.000 0.000 0.269 88 T C 0.681 175.471 174.700 0.150 0.000 1.091 88 T CA 0.656 62.843 62.100 0.146 0.000 1.128 88 T CB -0.673 68.267 68.868 0.120 0.000 0.891 88 T HN 0.494 nan 8.240 nan 0.000 0.492 89 D N 1.166 121.700 120.400 0.223 0.000 2.469 89 D HA 0.150 4.790 4.640 0.000 0.000 0.278 89 D C 0.502 176.913 176.300 0.186 0.000 1.231 89 D CA -0.941 53.188 54.000 0.216 0.000 1.075 89 D CB 0.037 41.016 40.800 0.298 0.000 1.121 89 D HN -0.075 nan 8.370 nan 0.000 0.571 90 N N -1.019 117.783 118.700 0.169 0.000 2.313 90 N HA 0.054 4.794 4.740 0.000 0.000 0.207 90 N C -0.327 175.263 175.510 0.134 0.000 1.141 90 N CA -0.066 53.059 53.050 0.125 0.000 0.830 90 N CB -0.082 38.459 38.487 0.089 0.000 1.008 90 N HN 0.460 nan 8.380 nan 0.000 0.481 91 S N -0.130 115.689 115.700 0.198 0.000 2.576 91 S HA 0.531 5.001 4.470 0.000 0.000 0.276 91 S C 0.355 175.059 174.600 0.173 0.000 1.339 91 S CA -0.906 57.384 58.200 0.151 0.000 1.039 91 S CB 1.854 65.140 63.200 0.145 0.000 0.902 91 S HN 0.209 nan 8.310 nan 0.000 0.516 92 A N 2.553 125.373 122.820 -0.000 0.000 2.301 92 A HA 0.635 4.955 4.320 0.000 0.000 0.298 92 A C -0.883 176.574 177.584 -0.213 0.000 1.185 92 A CA -0.775 51.245 52.037 -0.029 0.000 0.830 92 A CB -0.102 18.845 19.000 -0.087 0.000 1.112 92 A HN 0.820 nan 8.150 nan 0.000 0.508 93 W N 0.165 121.222 121.300 -0.405 0.000 2.975 93 W HA 0.662 5.322 4.660 0.000 0.000 0.342 93 W C -0.124 175.950 176.519 -0.742 0.000 1.168 93 W CA -0.121 56.792 57.345 -0.719 0.000 1.141 93 W CB 2.014 30.784 29.460 -1.151 0.000 1.445 93 W HN 0.578 nan 8.180 nan 0.000 0.560 94 T N 0.912 114.957 114.554 -0.849 0.000 2.893 94 T HA 0.582 4.932 4.350 0.000 0.000 0.291 94 T C -0.818 173.426 174.700 -0.760 0.000 1.028 94 T CA -0.613 60.985 62.100 -0.837 0.000 0.995 94 T CB 1.653 69.842 68.868 -1.132 0.000 1.051 94 T HN 0.163 nan 8.240 nan 0.000 0.470 95 T N 2.710 117.083 114.554 -0.302 0.000 2.771 95 T HA 0.498 4.848 4.350 0.000 0.000 0.281 95 T C -0.961 173.667 174.700 -0.119 0.000 0.982 95 T CA -0.549 61.529 62.100 -0.037 0.000 0.978 95 T CB 0.798 69.776 68.868 0.184 0.000 0.930 95 T HN 0.527 nan 8.240 nan 0.000 0.447 96 D N 3.366 123.714 120.400 -0.088 0.000 2.336 96 D HA 0.170 4.810 4.640 0.000 0.000 0.248 96 D C -0.088 176.190 176.300 -0.037 0.000 1.326 96 D CA -0.466 53.509 54.000 -0.042 0.000 0.973 96 D CB 0.290 41.070 40.800 -0.034 0.000 1.255 96 D HN 0.513 nan 8.370 nan 0.000 0.558 97 N N 2.992 121.647 118.700 -0.074 0.000 2.688 97 N HA -0.223 4.517 4.740 0.000 0.000 0.258 97 N C 0.947 176.125 175.510 -0.553 0.000 1.016 97 N CA 2.052 55.040 53.050 -0.104 0.000 0.747 97 N CB -1.003 37.529 38.487 0.074 0.000 0.895 97 N HN 0.844 nan 8.380 nan 0.000 0.543 98 G N -2.312 105.926 108.800 -0.937 0.000 2.199 98 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 98 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 98 G C 0.040 174.652 174.900 -0.479 0.000 0.982 98 G CA 0.262 44.408 45.100 -1.589 0.000 0.632 98 G HN 0.770 nan 8.290 nan 0.000 0.529 99 V N 0.770 120.568 119.914 -0.194 0.000 2.435 99 V HA 0.708 4.828 4.120 0.000 0.000 0.290 99 V C -0.432 175.788 176.094 0.211 0.000 1.030 99 V CA -0.738 61.557 62.300 -0.007 0.000 0.881 99 V CB 1.684 33.560 31.823 0.088 0.000 0.983 99 V HN 0.328 nan 8.190 nan 0.000 0.445 100 F N 7.360 127.348 119.950 0.063 0.000 2.382 100 F HA 0.659 5.186 4.527 0.000 0.000 0.361 100 F C -0.521 175.446 175.800 0.279 0.000 1.109 100 F CA -1.046 56.997 58.000 0.071 0.000 1.031 100 F CB 0.758 39.700 39.000 -0.097 0.000 1.234 100 F HN 0.563 nan 8.300 nan 0.000 0.445 101 Y N 3.013 123.209 120.300 -0.173 0.000 2.485 101 Y HA 0.591 5.141 4.550 0.000 0.000 0.345 101 Y C -0.752 174.758 175.900 -0.649 0.000 0.998 101 Y CA -1.641 56.318 58.100 -0.236 0.000 1.059 101 Y CB 0.954 39.228 38.460 -0.310 0.000 1.234 101 Y HN 0.488 nan 8.280 nan 0.000 0.461 102 K N 2.053 121.859 120.400 -0.990 0.000 2.298 102 K HA 0.141 4.461 4.320 0.000 0.000 0.280 102 K C 0.200 176.420 176.600 -0.634 0.000 1.032 102 K CA -0.210 55.131 56.287 -1.577 0.000 0.958 102 K CB 0.573 32.035 32.500 -1.729 0.000 0.978 102 K HN 0.868 nan 8.250 nan 0.000 0.472 103 N N 1.682 120.026 118.700 -0.593 0.000 2.289 103 N HA -0.133 4.607 4.740 0.000 0.000 0.184 103 N C -0.292 175.117 175.510 -0.168 0.000 1.016 103 N CA 1.030 53.920 53.050 -0.266 0.000 0.872 103 N CB -0.048 38.291 38.487 -0.246 0.000 0.973 103 N HN 0.575 nan 8.380 nan 0.000 0.433 104 D N -0.736 119.522 120.400 -0.236 0.000 2.350 104 D HA 0.251 4.891 4.640 0.000 0.000 0.238 104 D C -0.218 176.001 176.300 -0.136 0.000 0.989 104 D CA -0.803 53.112 54.000 -0.142 0.000 0.921 104 D CB 1.920 42.646 40.800 -0.123 0.000 1.297 104 D HN -0.110 nan 8.370 nan 0.000 0.490 105 V N -0.462 119.408 119.914 -0.073 0.000 3.319 105 V HA 0.911 5.031 4.120 0.000 0.000 0.303 105 V C 0.651 176.723 176.094 -0.036 0.000 1.094 105 V CA 0.253 62.521 62.300 -0.053 0.000 1.106 105 V CB 0.400 32.199 31.823 -0.040 0.000 1.099 105 V HN 0.912 nan 8.190 nan 0.000 0.476 106 G N 1.056 109.850 108.800 -0.009 0.000 2.348 106 G HA2 0.141 4.101 3.960 0.000 0.000 0.606 106 G HA3 0.141 4.101 3.960 0.000 0.000 0.606 106 G C -0.559 174.394 174.900 0.089 0.000 1.466 106 G CA -0.340 44.781 45.100 0.035 0.000 0.950 106 G HN 1.206 nan 8.290 nan 0.000 0.657 107 S N 0.829 116.586 115.700 0.095 0.000 3.919 107 S HA 0.261 4.731 4.470 0.000 0.000 0.245 107 S C 0.048 174.763 174.600 0.192 0.000 1.344 107 S CA -0.234 58.039 58.200 0.123 0.000 0.896 107 S CB -0.301 62.940 63.200 0.069 0.000 1.557 107 S HN 0.570 nan 8.310 nan 0.000 0.468 108 W N 2.622 123.953 121.300 0.052 0.000 2.190 108 W HA 0.510 5.170 4.660 0.000 0.000 0.330 108 W C 0.414 177.003 176.519 0.116 0.000 1.299 108 W CA -0.047 57.351 57.345 0.088 0.000 1.215 108 W CB 0.504 30.034 29.460 0.116 0.000 1.147 108 W HN 0.440 nan 8.180 nan 0.000 0.563 109 G N 2.593 111.047 108.800 -0.578 0.000 2.590 109 G HA2 0.695 4.655 3.960 0.000 0.000 0.310 109 G HA3 0.695 4.655 3.960 0.000 0.000 0.310 109 G C -0.896 173.195 174.900 -1.349 0.000 1.347 109 G CA -0.129 44.576 45.100 -0.658 0.000 0.963 109 G HN 1.040 nan 8.290 nan 0.000 0.494 110 G N 0.097 108.161 108.800 -1.226 0.000 2.342 110 G HA2 0.456 4.417 3.960 0.000 0.000 0.297 110 G HA3 0.456 4.417 3.960 0.000 0.000 0.297 110 G C -1.805 172.862 174.900 -0.388 0.000 1.313 110 G CA -0.745 43.741 45.100 -1.023 0.000 0.830 110 G HN 0.576 nan 8.290 nan 0.000 0.506 111 I N 1.078 121.603 120.570 -0.076 0.000 2.404 111 I HA 0.452 4.622 4.170 0.000 0.000 0.293 111 I C -0.341 175.854 176.117 0.130 0.000 0.992 111 I CA -0.909 60.406 61.300 0.025 0.000 1.149 111 I CB 1.451 39.452 38.000 0.002 0.000 1.315 111 I HN 0.265 nan 8.210 nan 0.000 0.446 112 I N 5.021 125.624 120.570 0.054 0.000 2.330 112 I HA 0.337 4.507 4.170 0.000 0.000 0.289 112 I C 0.780 176.821 176.117 -0.126 0.000 1.001 112 I CA -0.207 61.063 61.300 -0.049 0.000 1.193 112 I CB 1.400 39.316 38.000 -0.140 0.000 1.345 112 I HN 0.570 nan 8.210 nan 0.000 0.461 113 G N 7.303 116.038 108.800 -0.108 0.000 2.395 113 G HA2 0.555 4.515 3.960 0.000 0.000 0.283 113 G HA3 0.555 4.515 3.960 0.000 0.000 0.283 113 G C -0.350 174.266 174.900 -0.473 0.000 1.178 113 G CA -0.371 44.551 45.100 -0.296 0.000 0.837 113 G HN 0.402 nan 8.290 nan 0.000 0.518 114 I N 1.987 122.155 120.570 -0.670 0.000 2.355 114 I HA 0.350 4.520 4.170 0.000 0.000 0.288 114 I C -0.967 174.783 176.117 -0.612 0.000 0.999 114 I CA -1.060 59.956 61.300 -0.475 0.000 1.163 114 I CB 0.724 38.542 38.000 -0.304 0.000 1.316 114 I HN 0.380 nan 8.210 nan 0.000 0.454 115 Y N 4.119 124.370 120.300 -0.080 0.000 2.485 115 Y HA 0.463 5.013 4.550 0.000 0.000 0.345 115 Y C 0.361 176.247 175.900 -0.023 0.000 0.998 115 Y CA -1.226 56.846 58.100 -0.048 0.000 1.059 115 Y CB 1.642 40.075 38.460 -0.043 0.000 1.234 115 Y HN 0.166 nan 8.280 nan 0.000 0.461 116 V N 2.067 122.062 119.914 0.134 0.000 2.540 116 V HA -0.061 4.059 4.120 0.000 0.000 0.297 116 V C -0.176 175.982 176.094 0.106 0.000 1.024 116 V CA 0.322 62.676 62.300 0.089 0.000 1.105 116 V CB 0.431 32.284 31.823 0.049 0.000 0.938 116 V HN 0.688 nan 8.190 nan 0.000 0.482 117 D N 4.257 124.728 120.400 0.119 0.000 2.473 117 D HA 0.527 5.167 4.640 0.000 0.000 0.226 117 D C 0.254 176.602 176.300 0.079 0.000 1.089 117 D CA 0.987 55.050 54.000 0.104 0.000 0.883 117 D CB 0.397 41.282 40.800 0.141 0.000 1.029 117 D HN 1.020 nan 8.370 nan 0.000 0.517 118 G N 2.942 111.768 108.800 0.043 0.000 2.719 118 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 118 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 118 G C -0.364 174.553 174.900 0.028 0.000 1.201 118 G CA -0.682 44.431 45.100 0.022 0.000 0.768 118 G HN 0.630 nan 8.290 nan 0.000 0.629 119 Q N 0.342 120.150 119.800 0.014 0.000 2.274 119 Q HA 0.342 4.683 4.340 0.000 0.000 0.280 119 Q C 0.556 176.566 176.000 0.016 0.000 1.047 119 Q CA 0.675 56.485 55.803 0.012 0.000 0.907 119 Q CB 0.172 28.913 28.738 0.004 0.000 1.171 119 Q HN 0.540 nan 8.270 nan 0.000 0.381 120 Q N 2.516 122.323 119.800 0.012 0.000 2.366 120 Q HA 0.087 4.427 4.340 0.000 0.000 0.356 120 Q C 0.346 176.338 176.000 -0.013 0.000 0.866 120 Q CA 0.090 55.898 55.803 0.009 0.000 1.109 120 Q CB 0.908 29.657 28.738 0.018 0.000 1.361 120 Q HN 0.876 nan 8.270 nan 0.000 0.404 121 T N -2.818 111.731 114.554 -0.008 0.000 3.098 121 T HA -0.073 4.277 4.350 0.000 0.000 0.266 121 T C 0.848 175.542 174.700 -0.009 0.000 1.145 121 T CA 0.842 62.935 62.100 -0.011 0.000 1.092 121 T CB -0.157 68.708 68.868 -0.006 0.000 0.908 121 T HN 0.228 nan 8.240 nan 0.000 0.526 122 N N 0.488 119.186 118.700 -0.005 0.000 2.238 122 N HA 0.132 4.872 4.740 0.000 0.000 0.222 122 N C -0.315 175.197 175.510 0.003 0.000 1.133 122 N CA -0.289 52.762 53.050 0.002 0.000 0.854 122 N CB -0.231 38.260 38.487 0.006 0.000 1.041 122 N HN 0.214 nan 8.380 nan 0.000 0.510 123 T N 3.151 117.696 114.554 -0.016 0.000 2.908 123 T HA 0.102 4.452 4.350 0.000 0.000 0.301 123 T C -2.364 172.352 174.700 0.028 0.000 1.019 123 T CA -0.356 61.729 62.100 -0.025 0.000 1.152 123 T CB 0.557 69.341 68.868 -0.140 0.000 0.966 123 T HN 0.109 nan 8.240 nan 0.000 0.540 124 P HA 0.238 nan 4.420 nan 0.000 0.271 124 P C -2.443 174.961 177.300 0.172 0.000 1.216 124 P CA -1.416 61.750 63.100 0.110 0.000 0.776 124 P CB -0.220 31.546 31.700 0.111 0.000 0.881 125 P HA 0.337 nan 4.420 nan 0.000 0.268 125 P C 0.199 177.585 177.300 0.144 0.000 1.205 125 P CA 0.688 63.864 63.100 0.126 0.000 0.771 125 P CB 0.440 32.179 31.700 0.064 0.000 0.858 126 G N 1.666 110.576 108.800 0.183 0.000 2.315 126 G HA2 0.123 4.083 3.960 0.000 0.000 0.294 126 G HA3 0.123 4.083 3.960 0.000 0.000 0.294 126 G C -1.821 173.107 174.900 0.045 0.000 1.300 126 G CA -0.712 44.405 45.100 0.028 0.000 0.843 126 G HN 0.372 nan 8.290 nan 0.000 0.527 127 N N 0.195 118.813 118.700 -0.137 0.000 2.425 127 N HA 0.531 5.271 4.740 0.000 0.000 0.268 127 N C -1.445 173.937 175.510 -0.213 0.000 0.991 127 N CA 0.007 53.022 53.050 -0.059 0.000 0.931 127 N CB 1.411 39.866 38.487 -0.054 0.000 1.130 127 N HN 0.407 nan 8.380 nan 0.000 0.493 128 Y N 0.204 120.501 120.300 -0.005 0.000 2.429 128 Y HA 0.426 4.977 4.550 0.000 0.000 0.342 128 Y C 0.546 176.445 175.900 -0.002 0.000 1.004 128 Y CA -0.516 57.584 58.100 -0.001 0.000 1.075 128 Y CB 2.080 40.539 38.460 -0.002 0.000 1.214 128 Y HN 0.237 nan 8.280 nan 0.000 0.455 129 T N 3.877 118.508 114.554 0.128 0.000 2.909 129 T HA 0.557 4.907 4.350 0.000 0.000 0.299 129 T C -1.863 172.876 174.700 0.066 0.000 1.073 129 T CA -0.656 61.487 62.100 0.071 0.000 0.999 129 T CB 1.782 70.668 68.868 0.031 0.000 1.098 129 T HN 0.394 nan 8.240 nan 0.000 0.477 130 L N 2.190 123.430 121.223 0.028 0.000 2.406 130 L HA 0.709 5.049 4.340 0.000 0.000 0.272 130 L C -0.885 175.976 176.870 -0.015 0.000 0.980 130 L CA -0.006 54.835 54.840 0.002 0.000 0.831 130 L CB 1.915 43.955 42.059 -0.031 0.000 1.253 130 L HN 0.673 nan 8.230 nan 0.000 0.406 131 T N 6.400 120.951 114.554 -0.005 0.000 2.779 131 T HA 0.670 5.020 4.350 0.000 0.000 0.280 131 T C -0.511 174.184 174.700 -0.009 0.000 0.987 131 T CA -0.242 61.859 62.100 0.000 0.000 0.966 131 T CB 0.888 69.769 68.868 0.021 0.000 0.933 131 T HN 0.468 nan 8.240 nan 0.000 0.442 132 L N 2.999 124.212 121.223 -0.018 0.000 2.356 132 L HA 0.530 4.870 4.340 0.000 0.000 0.277 132 L C 0.074 176.964 176.870 0.033 0.000 0.996 132 L CA -0.795 54.030 54.840 -0.025 0.000 0.822 132 L CB 2.056 44.073 42.059 -0.070 0.000 1.256 132 L HN 0.561 nan 8.230 nan 0.000 0.413 133 T N 1.386 115.976 114.554 0.059 0.000 2.794 133 T HA 0.469 4.819 4.350 0.000 0.000 0.280 133 T C 0.397 175.257 174.700 0.267 0.000 0.987 133 T CA -0.528 61.662 62.100 0.149 0.000 0.993 133 T CB 1.701 70.677 68.868 0.180 0.000 0.939 133 T HN 0.697 nan 8.240 nan 0.000 0.449 134 G N 0.903 109.864 108.800 0.267 0.000 2.467 134 G HA2 0.603 4.563 3.960 0.000 0.000 0.257 134 G HA3 0.603 4.563 3.960 0.000 0.000 0.257 134 G C 0.167 175.286 174.900 0.365 0.000 1.227 134 G CA -0.005 45.288 45.100 0.322 0.000 0.835 134 G HN 1.018 nan 8.290 nan 0.000 0.556 135 G N -0.124 108.897 108.800 0.369 0.000 2.364 135 G HA2 0.609 4.569 3.960 0.000 0.000 0.286 135 G HA3 0.609 4.569 3.960 0.000 0.000 0.286 135 G C -1.552 173.430 174.900 0.135 0.000 1.241 135 G CA -0.212 44.882 45.100 -0.010 0.000 0.887 135 G HN 1.347 nan 8.290 nan 0.000 0.484 136 Y N -2.092 118.113 120.300 -0.159 0.000 2.581 136 Y HA 0.797 5.347 4.550 0.000 0.000 0.345 136 Y C -0.903 175.035 175.900 0.063 0.000 1.036 136 Y CA -2.111 56.007 58.100 0.030 0.000 1.042 136 Y CB 1.803 40.256 38.460 -0.010 0.000 1.289 136 Y HN 0.729 nan 8.280 nan 0.000 0.471 137 W N 3.129 124.509 121.300 0.132 0.000 2.469 137 W HA 0.789 5.449 4.660 0.000 0.000 0.320 137 W C -1.399 175.115 176.519 -0.008 0.000 1.086 137 W CA -0.577 56.741 57.345 -0.045 0.000 1.211 137 W CB 1.832 31.087 29.460 -0.342 0.000 1.298 137 W HN 1.006 nan 8.180 nan 0.000 0.525 138 A N 0.000 122.485 122.820 -0.559 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 51.825 52.037 -0.354 0.000 0.836 138 A CB 0.000 18.935 19.000 -0.109 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486