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 3kir_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N 1.766 120.468 118.700 0.004 0.000 0.965 2 N HA -0.217 4.523 4.740 -0.000 0.000 0.154 2 N C -0.319 175.193 175.510 0.005 0.000 0.260 2 N CA 2.081 55.133 53.050 0.004 0.000 0.952 2 N CB -0.807 37.683 38.487 0.004 0.000 1.670 2 N HN 0.449 nan 8.380 nan 0.000 0.650 3 R N 2.185 122.688 120.500 0.005 0.000 2.710 3 R HA 0.040 4.380 4.340 -0.000 0.000 0.301 3 R C 1.365 177.669 176.300 0.007 0.000 1.331 3 R CA 0.417 56.521 56.100 0.006 0.000 0.996 3 R CB -1.491 28.813 30.300 0.007 0.000 1.075 3 R HN 0.559 nan 8.270 nan 0.000 0.500 4 G N 1.670 110.474 108.800 0.007 0.000 2.470 4 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 4 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 4 G C 1.318 176.224 174.900 0.009 0.000 1.121 4 G CA 0.703 45.807 45.100 0.007 0.000 0.766 4 G HN 0.591 nan 8.290 nan 0.000 0.553 5 A N 0.435 123.261 122.820 0.010 0.000 1.854 5 A HA 0.213 4.533 4.320 -0.000 0.000 0.214 5 A C 2.304 179.897 177.584 0.014 0.000 1.192 5 A CA 1.067 53.111 52.037 0.012 0.000 0.611 5 A CB -0.484 18.523 19.000 0.011 0.000 0.832 5 A HN 0.326 nan 8.150 nan 0.000 0.442 6 L N -0.097 121.133 121.223 0.012 0.000 2.131 6 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 6 L C 2.281 179.159 176.870 0.012 0.000 1.092 6 L CA 0.975 55.822 54.840 0.012 0.000 0.759 6 L CB -0.256 41.808 42.059 0.009 0.000 0.903 6 L HN 0.433 nan 8.230 nan 0.000 0.435 7 I N -0.409 120.168 120.570 0.011 0.000 2.226 7 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 7 I C 2.441 178.567 176.117 0.015 0.000 1.100 7 I CA 1.374 62.681 61.300 0.012 0.000 1.374 7 I CB -0.344 37.662 38.000 0.011 0.000 1.057 7 I HN 0.227 nan 8.210 nan 0.000 0.413 8 K N 0.808 121.218 120.400 0.017 0.000 2.057 8 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 8 K C 2.134 178.750 176.600 0.027 0.000 1.050 8 K CA 1.119 57.420 56.287 0.023 0.000 0.935 8 K CB -0.146 32.369 32.500 0.025 0.000 0.715 8 K HN 0.273 nan 8.250 nan 0.000 0.439 9 L N 0.747 121.984 121.223 0.025 0.000 2.187 9 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 9 L C 2.251 179.126 176.870 0.007 0.000 1.100 9 L CA 0.803 55.656 54.840 0.022 0.000 0.765 9 L CB -0.429 41.642 42.059 0.020 0.000 0.904 9 L HN 0.030 nan 8.230 nan 0.000 0.437 10 V N -0.346 119.574 119.914 0.010 0.000 2.244 10 V HA -0.270 3.850 4.120 -0.000 0.000 0.244 10 V C 2.384 178.487 176.094 0.016 0.000 1.042 10 V CA 1.796 64.101 62.300 0.009 0.000 1.006 10 V CB -0.386 31.444 31.823 0.011 0.000 0.641 10 V HN 0.379 nan 8.190 nan 0.000 0.446 11 E N 0.680 120.895 120.200 0.025 0.000 2.114 11 E HA -0.178 4.172 4.350 -0.000 0.000 0.199 11 E C 1.552 178.174 176.600 0.037 0.000 1.008 11 E CA 1.328 57.757 56.400 0.048 0.000 0.810 11 E CB -0.516 29.203 29.700 0.031 0.000 0.739 11 E HN 0.484 nan 8.360 nan 0.000 0.456 12 S N 1.521 117.187 115.700 -0.058 0.000 3.806 12 S HA 0.032 4.502 4.470 -0.000 0.000 0.218 12 S C 0.344 174.845 174.600 -0.166 0.000 1.146 12 S CA 0.080 58.116 58.200 -0.273 0.000 1.030 12 S CB -0.221 62.843 63.200 -0.227 0.000 1.617 12 S HN 0.116 nan 8.310 nan 0.000 0.487 13 R N 1.449 121.992 120.500 0.070 0.000 2.700 13 R HA 0.166 4.506 4.340 -0.000 0.000 0.377 13 R C -0.836 175.466 176.300 0.004 0.000 1.130 13 R CA -0.044 56.066 56.100 0.018 0.000 1.055 13 R CB -0.052 30.236 30.300 -0.021 0.000 1.387 13 R HN 0.475 nan 8.270 nan 0.000 0.580 14 Y N -0.181 119.930 120.300 -0.315 0.000 2.713 14 Y HA 0.144 4.694 4.550 -0.000 0.000 0.269 14 Y C 0.837 176.659 175.900 -0.131 0.000 1.106 14 Y CA -1.474 56.504 58.100 -0.204 0.000 1.174 14 Y CB 0.212 38.548 38.460 -0.205 0.000 1.186 14 Y HN -0.186 nan 8.280 nan 0.000 0.555 15 V N -1.078 118.853 119.914 0.028 0.000 2.834 15 V HA 0.595 4.715 4.120 -0.000 0.000 0.301 15 V C 0.315 176.509 176.094 0.166 0.000 1.066 15 V CA -0.976 61.441 62.300 0.195 0.000 1.052 15 V CB 1.383 33.270 31.823 0.107 0.000 1.021 15 V HN 0.065 nan 8.190 nan 0.000 0.480 16 R N 1.666 122.235 120.500 0.115 0.000 2.608 16 R HA 0.686 5.026 4.340 -0.000 0.000 0.255 16 R C 0.117 176.405 176.300 -0.019 0.000 1.086 16 R CA 0.090 56.163 56.100 -0.045 0.000 1.125 16 R CB 1.281 31.432 30.300 -0.248 0.000 1.193 16 R HN 1.014 nan 8.270 nan 0.000 0.553 17 T N 0.123 114.660 114.554 -0.028 0.000 4.998 17 T HA 0.097 4.447 4.350 -0.000 0.000 0.217 17 T C -0.984 173.706 174.700 -0.017 0.000 0.911 17 T CA -0.218 61.873 62.100 -0.016 0.000 1.115 17 T CB -0.599 68.268 68.868 -0.001 0.000 0.734 17 T HN 0.738 nan 8.240 nan 0.000 0.457 18 D N 0.641 121.027 120.400 -0.024 0.000 2.412 18 D HA 0.120 4.760 4.640 -0.000 0.000 0.326 18 D C 0.312 176.606 176.300 -0.011 0.000 1.209 18 D CA -0.236 53.755 54.000 -0.014 0.000 0.876 18 D CB -0.007 40.787 40.800 -0.010 0.000 1.344 18 D HN 0.448 nan 8.370 nan 0.000 0.503 19 L N 2.072 123.285 121.223 -0.016 0.000 2.326 19 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 19 L C -2.034 174.850 176.870 0.023 0.000 1.092 19 L CA -1.661 53.182 54.840 0.005 0.000 0.810 19 L CB 0.341 42.405 42.059 0.007 0.000 1.153 19 L HN -0.347 nan 8.230 nan 0.000 0.439 20 P HA -0.043 nan 4.420 nan 0.000 0.269 20 P C -0.714 176.645 177.300 0.098 0.000 1.205 20 P CA -0.076 63.063 63.100 0.065 0.000 0.780 20 P CB 0.484 32.225 31.700 0.069 0.000 0.858 21 E N 1.060 121.283 120.200 0.040 0.000 2.146 21 E HA 0.424 4.774 4.350 -0.000 0.000 0.282 21 E C -0.952 175.659 176.600 0.018 0.000 0.989 21 E CA -0.520 55.846 56.400 -0.057 0.000 0.799 21 E CB 0.099 29.753 29.700 -0.076 0.000 1.088 21 E HN 0.310 nan 8.360 nan 0.000 0.397 22 F N 2.206 122.092 119.950 -0.107 0.000 2.620 22 F HA 0.714 5.241 4.527 0.000 0.000 0.320 22 F C -0.852 174.901 175.800 -0.079 0.000 1.069 22 F CA -1.202 56.743 58.000 -0.092 0.000 0.953 22 F CB 1.173 40.102 39.000 -0.118 0.000 1.322 22 F HN 0.310 nan 8.300 nan 0.000 0.479 23 R N -0.361 120.234 120.500 0.159 0.000 2.680 23 R HA 0.430 4.770 4.340 -0.000 0.000 0.269 23 R C -3.247 173.140 176.300 0.146 0.000 1.026 23 R CA -1.981 54.163 56.100 0.074 0.000 0.889 23 R CB 0.900 31.195 30.300 -0.007 0.000 1.241 23 R HN 0.349 nan 8.270 nan 0.000 0.463 24 P HA -0.188 nan 4.420 nan 0.000 0.041 24 P C -0.054 177.287 177.300 0.068 0.000 0.590 24 P CA 1.794 64.945 63.100 0.085 0.000 1.019 24 P CB -0.484 31.243 31.700 0.045 0.000 1.776 25 G N 0.102 108.950 108.800 0.080 0.000 2.625 25 G HA2 0.145 4.105 3.960 -0.000 0.000 0.215 25 G HA3 0.145 4.105 3.960 -0.000 0.000 0.215 25 G C -0.204 174.716 174.900 0.032 0.000 1.465 25 G CA 0.262 45.394 45.100 0.053 0.000 0.567 25 G HN 0.384 nan 8.290 nan 0.000 1.088 26 D N -0.268 120.151 120.400 0.031 0.000 3.396 26 D HA -0.001 4.639 4.640 -0.000 0.000 0.127 26 D C 0.532 176.808 176.300 -0.041 0.000 0.908 26 D CA 0.590 54.587 54.000 -0.004 0.000 1.954 26 D CB -0.459 40.335 40.800 -0.009 0.000 0.697 26 D HN 0.190 nan 8.370 nan 0.000 0.886 27 T N -0.116 114.380 114.554 -0.097 0.000 4.971 27 T HA 0.483 4.833 4.350 -0.000 0.000 0.217 27 T C 0.235 174.858 174.700 -0.128 0.000 0.770 27 T CA 1.375 63.356 62.100 -0.197 0.000 2.187 27 T CB 0.121 68.691 68.868 -0.497 0.000 1.552 27 T HN 0.737 nan 8.240 nan 0.000 0.277 28 V N 1.121 120.957 119.914 -0.130 0.000 2.799 28 V HA 0.228 4.348 4.120 -0.000 0.000 0.408 28 V C -0.835 175.205 176.094 -0.091 0.000 0.682 28 V CA -0.379 61.875 62.300 -0.078 0.000 1.935 28 V CB -0.364 31.410 31.823 -0.081 0.000 2.446 28 V HN 1.025 nan 8.190 nan 0.000 0.480 29 R N 2.693 123.145 120.500 -0.080 0.000 2.725 29 R HA 0.690 5.030 4.340 -0.000 0.000 0.254 29 R C -0.233 175.993 176.300 -0.123 0.000 1.076 29 R CA 0.161 56.202 56.100 -0.098 0.000 0.940 29 R CB 1.805 32.036 30.300 -0.115 0.000 1.260 29 R HN 1.905 nan 8.270 nan 0.000 0.466 30 V N 1.172 121.036 119.914 -0.082 0.000 3.001 30 V HA -0.066 4.054 4.120 -0.000 0.000 0.213 30 V C 0.323 176.326 176.094 -0.151 0.000 2.070 30 V CA 1.230 63.480 62.300 -0.083 0.000 1.791 30 V CB -0.316 31.480 31.823 -0.045 0.000 0.976 30 V HN 1.062 nan 8.190 nan 0.000 0.529 31 S N 2.549 118.117 115.700 -0.221 0.000 4.225 31 S HA 0.829 5.299 4.470 -0.000 0.000 0.215 31 S C 0.316 174.618 174.600 -0.497 0.000 1.051 31 S CA 0.092 57.892 58.200 -0.666 0.000 1.729 31 S CB 1.131 63.898 63.200 -0.722 0.000 0.892 31 S HN 1.848 nan 8.310 nan 0.000 0.720 32 Y N -2.429 117.920 120.300 0.082 0.000 2.749 32 Y HA 0.452 5.002 4.550 0.000 0.000 0.314 32 Y C -0.426 175.510 175.900 0.060 0.000 0.910 32 Y CA -1.030 57.110 58.100 0.066 0.000 1.004 32 Y CB -0.928 37.577 38.460 0.074 0.000 1.436 32 Y HN 0.227 nan 8.280 nan 0.000 0.576 33 K N 2.695 123.127 120.400 0.052 0.000 2.371 33 K HA -0.097 4.223 4.320 -0.000 0.000 0.242 33 K C 0.031 176.701 176.600 0.116 0.000 1.060 33 K CA 0.602 56.949 56.287 0.099 0.000 1.136 33 K CB 0.240 32.745 32.500 0.007 0.000 0.721 33 K HN 0.237 nan 8.250 nan 0.000 0.481 34 V N 3.539 123.528 119.914 0.124 0.000 2.837 34 V HA 0.576 4.696 4.120 -0.000 0.000 0.310 34 V C 0.443 176.574 176.094 0.061 0.000 1.059 34 V CA -0.137 62.215 62.300 0.087 0.000 1.004 34 V CB 1.557 33.430 31.823 0.082 0.000 1.045 34 V HN 0.934 nan 8.190 nan 0.000 0.465 35 K N 1.718 122.146 120.400 0.047 0.000 4.523 35 K HA 0.119 4.439 4.320 -0.000 0.000 0.573 35 K C -0.286 176.331 176.600 0.029 0.000 1.077 35 K CA -0.123 56.185 56.287 0.035 0.000 0.940 35 K CB 0.106 32.626 32.500 0.033 0.000 1.511 35 K HN 0.562 nan 8.250 nan 0.000 0.663 36 E N -0.228 119.986 120.200 0.023 0.000 2.694 36 E HA -0.187 4.163 4.350 -0.000 0.000 0.272 36 E C 0.547 177.159 176.600 0.020 0.000 1.040 36 E CA 1.227 57.639 56.400 0.020 0.000 0.809 36 E CB -1.868 27.844 29.700 0.020 0.000 1.389 36 E HN 1.635 nan 8.360 nan 0.000 0.413 37 G N 0.684 109.496 108.800 0.020 0.000 2.390 37 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.299 37 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.299 37 G C -0.013 174.900 174.900 0.021 0.000 1.002 37 G CA 1.380 46.491 45.100 0.019 0.000 0.979 37 G HN 0.934 nan 8.290 nan 0.000 0.513 38 N N -2.707 116.009 118.700 0.026 0.000 3.506 38 N HA 0.606 5.346 4.740 -0.000 0.000 0.331 38 N C 0.671 176.204 175.510 0.037 0.000 1.631 38 N CA -1.053 52.014 53.050 0.029 0.000 0.786 38 N CB 0.571 39.074 38.487 0.027 0.000 2.023 38 N HN 0.064 nan 8.380 nan 0.000 0.621 39 R N -0.560 119.965 120.500 0.041 0.000 2.541 39 R HA 0.191 4.531 4.340 -0.000 0.000 0.332 39 R C 0.362 176.700 176.300 0.064 0.000 0.951 39 R CA -0.040 56.092 56.100 0.054 0.000 1.136 39 R CB 0.623 30.952 30.300 0.050 0.000 1.449 39 R HN 0.701 nan 8.270 nan 0.000 0.531 40 T N -0.637 113.947 114.554 0.051 0.000 2.753 40 T HA 0.306 4.656 4.350 -0.000 0.000 0.309 40 T C 0.281 175.012 174.700 0.051 0.000 1.043 40 T CA -0.556 61.574 62.100 0.050 0.000 0.964 40 T CB 0.852 69.742 68.868 0.036 0.000 1.206 40 T HN 0.087 nan 8.240 nan 0.000 0.528 41 R N 0.149 120.674 120.500 0.041 0.000 1.144 41 R HA -0.116 4.224 4.340 -0.000 0.000 0.425 41 R C -1.001 175.315 176.300 0.027 0.000 1.320 41 R CA 0.290 56.409 56.100 0.031 0.000 0.888 41 R CB -1.561 28.756 30.300 0.028 0.000 2.911 41 R HN 0.959 nan 8.270 nan 0.000 0.510 42 I N 0.904 121.482 120.570 0.013 0.000 2.355 42 I HA 0.454 4.624 4.170 -0.000 0.000 0.288 42 I C 0.329 176.430 176.117 -0.026 0.000 0.999 42 I CA -0.819 60.476 61.300 -0.007 0.000 1.163 42 I CB 1.866 39.870 38.000 0.006 0.000 1.316 42 I HN 0.461 nan 8.210 nan 0.000 0.454 43 Q N 4.539 124.304 119.800 -0.059 0.000 2.235 43 Q HA 0.382 4.722 4.340 -0.000 0.000 0.256 43 Q C -1.424 174.552 176.000 -0.039 0.000 0.951 43 Q CA -0.572 55.209 55.803 -0.038 0.000 0.890 43 Q CB 2.028 30.749 28.738 -0.028 0.000 1.279 43 Q HN 0.741 nan 8.270 nan 0.000 0.444 44 D N 2.244 122.638 120.400 -0.010 0.000 2.217 44 D HA 0.291 4.931 4.640 -0.000 0.000 0.243 44 D C -1.544 174.782 176.300 0.044 0.000 1.054 44 D CA -0.221 53.775 54.000 -0.006 0.000 0.838 44 D CB 0.989 41.768 40.800 -0.035 0.000 1.162 44 D HN 0.316 nan 8.370 nan 0.000 0.472 45 F N 1.979 121.887 119.950 -0.071 0.000 2.361 45 F HA 0.252 4.779 4.527 0.000 0.000 0.364 45 F C -0.145 175.630 175.800 -0.043 0.000 1.117 45 F CA -0.845 57.144 58.000 -0.018 0.000 1.071 45 F CB 1.184 40.237 39.000 0.088 0.000 1.188 45 F HN 0.227 nan 8.300 nan 0.000 0.464 46 E N 4.918 124.884 120.200 -0.390 0.000 2.121 46 E HA 0.607 4.957 4.350 -0.000 0.000 0.255 46 E C -0.417 176.027 176.600 -0.260 0.000 0.906 46 E CA -0.368 55.889 56.400 -0.239 0.000 0.745 46 E CB 0.471 30.055 29.700 -0.195 0.000 1.155 46 E HN 0.821 nan 8.360 nan 0.000 0.424 47 G N 2.864 111.605 108.800 -0.099 0.000 2.782 47 G HA2 0.448 4.408 3.960 -0.000 0.000 0.304 47 G HA3 0.448 4.408 3.960 -0.000 0.000 0.304 47 G C -1.224 173.682 174.900 0.011 0.000 1.315 47 G CA -0.886 44.186 45.100 -0.047 0.000 0.791 47 G HN 0.359 nan 8.290 nan 0.000 0.519 48 I N 0.397 120.980 120.570 0.022 0.000 2.396 48 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 48 I C 0.589 176.744 176.117 0.064 0.000 0.999 48 I CA -0.661 60.650 61.300 0.019 0.000 1.310 48 I CB 1.807 39.799 38.000 -0.014 0.000 1.404 48 I HN 0.189 nan 8.210 nan 0.000 0.496 49 V N 7.555 127.515 119.914 0.076 0.000 2.387 49 V HA 0.137 4.257 4.120 -0.000 0.000 0.260 49 V C 0.935 177.074 176.094 0.076 0.000 1.054 49 V CA 0.199 62.588 62.300 0.148 0.000 0.967 49 V CB 0.228 32.189 31.823 0.230 0.000 1.036 49 V HN 0.690 nan 8.190 nan 0.000 0.481 50 I N 6.178 126.770 120.570 0.037 0.000 2.617 50 I HA 0.210 4.380 4.170 -0.000 0.000 0.256 50 I C 1.143 177.163 176.117 -0.161 0.000 1.167 50 I CA 0.984 62.230 61.300 -0.091 0.000 1.469 50 I CB -0.267 37.671 38.000 -0.103 0.000 1.098 50 I HN 0.832 nan 8.210 nan 0.000 0.436 51 R N 0.179 120.655 120.500 -0.040 0.000 2.739 51 R HA 0.331 4.670 4.340 -0.000 0.000 0.266 51 R C -2.236 174.132 176.300 0.114 0.000 1.044 51 R CA -0.543 55.528 56.100 -0.048 0.000 0.885 51 R CB 0.534 30.694 30.300 -0.233 0.000 1.260 51 R HN -0.016 nan 8.270 nan 0.000 0.477 52 I N 4.114 124.744 120.570 0.099 0.000 2.500 52 I HA 0.404 4.574 4.170 -0.000 0.000 0.286 52 I C -0.238 175.927 176.117 0.081 0.000 1.063 52 I CA -0.981 60.405 61.300 0.144 0.000 1.062 52 I CB 2.043 40.099 38.000 0.094 0.000 1.223 52 I HN 0.563 nan 8.210 nan 0.000 0.435 53 R N 5.582 126.137 120.500 0.091 0.000 2.294 53 R HA 0.744 5.084 4.340 -0.000 0.000 0.319 53 R C -0.884 175.446 176.300 0.050 0.000 0.984 53 R CA -0.856 55.280 56.100 0.061 0.000 0.861 53 R CB 1.491 31.826 30.300 0.058 0.000 1.104 53 R HN 0.538 nan 8.270 nan 0.000 0.451 54 R N 1.730 122.247 120.500 0.030 0.000 2.598 54 R HA 0.281 4.621 4.340 -0.000 0.000 0.279 54 R C -0.405 175.902 176.300 0.010 0.000 0.984 54 R CA -0.875 55.237 56.100 0.020 0.000 0.999 54 R CB 1.187 31.492 30.300 0.009 0.000 1.114 54 R HN 0.726 nan 8.270 nan 0.000 0.493 55 N N 0.061 118.764 118.700 0.006 0.000 2.570 55 N HA 0.124 4.864 4.740 -0.000 0.000 0.261 55 N C 0.179 175.698 175.510 0.015 0.000 1.540 55 N CA 0.773 53.822 53.050 -0.003 0.000 0.959 55 N CB 0.782 39.249 38.487 -0.033 0.000 1.449 55 N HN 0.847 nan 8.380 nan 0.000 0.519 56 G N 1.321 110.145 108.800 0.040 0.000 3.024 56 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.339 56 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.339 56 G C 0.483 175.460 174.900 0.128 0.000 1.200 56 G CA 0.702 45.849 45.100 0.078 0.000 0.968 56 G HN 0.440 nan 8.290 nan 0.000 0.593 57 F N 3.418 123.326 119.950 -0.070 0.000 2.112 57 F HA 0.313 4.840 4.527 -0.000 0.000 0.268 57 F C 1.746 177.424 175.800 -0.203 0.000 1.100 57 F CA 0.377 58.262 58.000 -0.191 0.000 1.170 57 F CB 0.050 38.950 39.000 -0.166 0.000 1.714 57 F HN 0.896 nan 8.300 nan 0.000 0.525 58 N N 1.347 119.316 118.700 -1.218 0.000 2.828 58 N HA -0.265 4.475 4.740 -0.000 0.000 0.277 58 N C -0.827 174.498 175.510 -0.309 0.000 0.971 58 N CA 0.294 52.831 53.050 -0.856 0.000 0.861 58 N CB -1.541 36.398 38.487 -0.913 0.000 0.925 58 N HN 0.651 nan 8.380 nan 0.000 0.585 59 T N -1.410 113.066 114.554 -0.131 0.000 2.888 59 T HA 0.591 4.941 4.350 -0.000 0.000 0.284 59 T C 0.170 174.933 174.700 0.104 0.000 1.017 59 T CA -0.063 62.038 62.100 0.002 0.000 1.022 59 T CB 2.230 71.127 68.868 0.049 0.000 1.013 59 T HN 0.377 nan 8.240 nan 0.000 0.465 60 T N 0.607 115.245 114.554 0.139 0.000 2.907 60 T HA 0.811 5.161 4.350 -0.000 0.000 0.290 60 T C -0.649 174.273 174.700 0.370 0.000 1.066 60 T CA -1.039 61.211 62.100 0.250 0.000 1.012 60 T CB 1.390 70.305 68.868 0.079 0.000 1.184 60 T HN 0.890 nan 8.240 nan 0.000 0.522 61 F N -0.976 119.086 119.950 0.187 0.000 2.603 61 F HA 0.840 5.367 4.527 -0.000 0.000 0.317 61 F C -0.501 175.415 175.800 0.193 0.000 1.066 61 F CA -1.154 56.976 58.000 0.216 0.000 0.941 61 F CB 1.875 41.109 39.000 0.391 0.000 1.291 61 F HN 0.804 nan 8.300 nan 0.000 0.472 62 T N -0.040 114.603 114.554 0.148 0.000 2.848 62 T HA 0.724 5.074 4.350 -0.000 0.000 0.285 62 T C -1.175 173.594 174.700 0.116 0.000 0.995 62 T CA -0.769 61.335 62.100 0.006 0.000 0.970 62 T CB 1.405 70.266 68.868 -0.012 0.000 0.976 62 T HN 0.659 nan 8.240 nan 0.000 0.441 63 V N 2.928 122.915 119.914 0.122 0.000 2.459 63 V HA 0.649 4.769 4.120 -0.000 0.000 0.295 63 V C 0.174 176.442 176.094 0.291 0.000 1.029 63 V CA -1.004 61.452 62.300 0.260 0.000 0.874 63 V CB 1.528 33.626 31.823 0.458 0.000 0.985 63 V HN 0.970 nan 8.190 nan 0.000 0.438 64 R N 3.496 124.119 120.500 0.204 0.000 2.445 64 R HA 0.721 5.061 4.340 -0.000 0.000 0.308 64 R C -0.711 175.653 176.300 0.107 0.000 0.961 64 R CA -0.520 55.673 56.100 0.155 0.000 0.862 64 R CB 1.336 31.670 30.300 0.057 0.000 1.144 64 R HN 0.725 nan 8.270 nan 0.000 0.447 65 K N 2.096 122.548 120.400 0.087 0.000 2.495 65 K HA 0.485 4.805 4.320 -0.000 0.000 0.268 65 K C -1.792 174.785 176.600 -0.039 0.000 1.008 65 K CA -0.749 55.503 56.287 -0.059 0.000 0.882 65 K CB 2.077 34.401 32.500 -0.294 0.000 1.443 65 K HN 0.277 nan 8.250 nan 0.000 0.447 66 V N 2.056 121.918 119.914 -0.086 0.000 2.320 66 V HA 0.368 4.488 4.120 -0.000 0.000 0.268 66 V C -0.804 175.224 176.094 -0.110 0.000 1.021 66 V CA -0.851 61.412 62.300 -0.062 0.000 0.813 66 V CB 0.915 32.705 31.823 -0.054 0.000 1.054 66 V HN 0.680 nan 8.190 nan 0.000 0.444 67 S N 3.624 119.273 115.700 -0.086 0.000 2.448 67 S HA 0.573 5.043 4.470 -0.000 0.000 0.279 67 S C 0.175 174.761 174.600 -0.024 0.000 1.195 67 S CA -0.175 57.944 58.200 -0.135 0.000 1.051 67 S CB 0.027 63.211 63.200 -0.025 0.000 0.948 67 S HN 0.659 nan 8.310 nan 0.000 0.493 68 Y N 1.555 121.840 120.300 -0.026 0.000 2.850 68 Y HA -0.425 4.125 4.550 -0.000 0.000 0.469 68 Y C 2.060 177.954 175.900 -0.011 0.000 1.165 68 Y CA 1.554 59.645 58.100 -0.016 0.000 2.638 68 Y CB -1.652 36.801 38.460 -0.011 0.000 1.196 68 Y HN 0.630 nan 8.280 nan 0.000 0.625 69 G N -0.051 108.866 108.800 0.195 0.000 2.395 69 G HA2 0.176 4.136 3.960 -0.000 0.000 0.214 69 G HA3 0.176 4.136 3.960 -0.000 0.000 0.214 69 G C 0.419 175.356 174.900 0.063 0.000 1.177 69 G CA 1.065 46.222 45.100 0.096 0.000 0.794 69 G HN 0.402 nan 8.290 nan 0.000 0.532 70 V N 0.490 120.447 119.914 0.072 0.000 3.264 70 V HA 0.577 4.697 4.120 -0.000 0.000 0.304 70 V C 0.979 177.098 176.094 0.042 0.000 1.086 70 V CA -0.073 62.259 62.300 0.054 0.000 1.090 70 V CB 1.220 33.080 31.823 0.060 0.000 1.112 70 V HN 0.298 nan 8.190 nan 0.000 0.472 71 G N 0.420 109.243 108.800 0.039 0.000 2.416 71 G HA2 0.615 4.575 3.960 -0.000 0.000 0.329 71 G HA3 0.615 4.575 3.960 -0.000 0.000 0.329 71 G C -1.260 173.677 174.900 0.062 0.000 1.173 71 G CA -0.364 44.757 45.100 0.037 0.000 0.929 71 G HN 0.538 nan 8.290 nan 0.000 0.475 72 V N 1.323 121.294 119.914 0.095 0.000 2.823 72 V HA 0.560 4.680 4.120 -0.000 0.000 0.312 72 V C -0.381 175.838 176.094 0.207 0.000 1.072 72 V CA -0.849 61.544 62.300 0.156 0.000 0.937 72 V CB 2.118 34.085 31.823 0.241 0.000 1.013 72 V HN 0.823 nan 8.190 nan 0.000 0.430 73 E N 2.731 122.998 120.200 0.113 0.000 2.266 73 E HA 0.641 4.991 4.350 -0.000 0.000 0.268 73 E C -1.207 175.294 176.600 -0.166 0.000 0.879 73 E CA -1.001 55.422 56.400 0.039 0.000 0.762 73 E CB 2.494 32.202 29.700 0.014 0.000 1.199 73 E HN 0.364 nan 8.360 nan 0.000 0.422 74 R N 2.233 122.524 120.500 -0.349 0.000 2.621 74 R HA 0.524 4.864 4.340 -0.000 0.000 0.292 74 R C -0.795 175.059 176.300 -0.743 0.000 0.969 74 R CA -0.654 54.986 56.100 -0.766 0.000 0.887 74 R CB 1.431 30.886 30.300 -1.408 0.000 1.180 74 R HN 0.564 nan 8.270 nan 0.000 0.450 75 I N 4.028 124.135 120.570 -0.771 0.000 2.354 75 I HA 0.355 4.525 4.170 -0.000 0.000 0.286 75 I C -0.569 175.099 176.117 -0.747 0.000 1.007 75 I CA -0.504 60.452 61.300 -0.573 0.000 1.167 75 I CB 0.664 38.480 38.000 -0.307 0.000 1.320 75 I HN 0.278 nan 8.210 nan 0.000 0.458 76 F N 6.940 126.562 119.950 -0.547 0.000 2.443 76 F HA 0.405 4.932 4.527 -0.000 0.000 0.335 76 F C -1.654 174.020 175.800 -0.210 0.000 1.104 76 F CA -2.019 55.704 58.000 -0.462 0.000 1.013 76 F CB 1.189 39.744 39.000 -0.742 0.000 1.136 76 F HN 0.268 nan 8.300 nan 0.000 0.470 77 P HA -0.070 nan 4.420 nan 0.000 0.222 77 P C 0.985 178.567 177.300 0.469 0.000 1.147 77 P CA 1.185 64.409 63.100 0.207 0.000 0.790 77 P CB 0.457 32.223 31.700 0.109 0.000 0.780 78 L N -4.486 117.141 121.223 0.673 0.000 4.885 78 L HA -0.219 4.121 4.340 -0.000 0.000 0.404 78 L C -0.962 176.139 176.870 0.386 0.000 0.970 78 L CA 0.569 55.816 54.840 0.679 0.000 1.426 78 L CB -1.310 41.123 42.059 0.624 0.000 1.934 78 L HN 0.255 nan 8.230 nan 0.000 0.613 79 H N -2.376 116.853 119.070 0.266 0.000 3.012 79 H HA 0.630 5.186 4.556 0.000 0.000 0.367 79 H C 0.458 175.888 175.328 0.170 0.000 1.211 79 H CA 0.324 56.515 56.048 0.239 0.000 1.139 79 H CB 1.822 31.798 29.762 0.356 0.000 1.838 79 H HN 0.060 nan 8.280 nan 0.000 0.550 80 S N 0.858 116.704 115.700 0.244 0.000 3.467 80 S HA -0.183 4.287 4.470 -0.000 0.000 0.248 80 S C -1.245 173.397 174.600 0.071 0.000 1.578 80 S CA 1.388 59.679 58.200 0.151 0.000 3.513 80 S CB -1.944 61.348 63.200 0.154 0.000 0.732 80 S HN 0.679 nan 8.310 nan 0.000 0.470 81 P HA 0.364 nan 4.420 nan 0.000 0.251 81 P C -0.434 177.031 177.300 0.276 0.000 1.223 81 P CA 0.116 63.194 63.100 -0.037 0.000 0.796 81 P CB -0.079 31.287 31.700 -0.557 0.000 1.068 82 L N 0.812 122.200 121.223 0.276 0.000 2.418 82 L HA 0.092 4.432 4.340 -0.000 0.000 0.274 82 L C 1.850 178.818 176.870 0.162 0.000 1.135 82 L CA 0.280 55.296 54.840 0.293 0.000 0.870 82 L CB -0.741 41.432 42.059 0.189 0.000 1.154 82 L HN -0.021 nan 8.230 nan 0.000 0.462 83 I N 0.538 121.186 120.570 0.131 0.000 2.333 83 I HA -0.031 4.139 4.170 -0.000 0.000 0.246 83 I C 0.830 176.973 176.117 0.043 0.000 1.106 83 I CA 0.623 61.970 61.300 0.078 0.000 1.411 83 I CB -0.099 37.938 38.000 0.063 0.000 1.082 83 I HN 0.778 nan 8.210 nan 0.000 0.420 84 Q N 0.535 120.350 119.800 0.025 0.000 2.683 84 Q HA 0.537 4.877 4.340 -0.000 0.000 0.302 84 Q C -0.768 175.221 176.000 -0.017 0.000 1.042 84 Q CA -1.062 54.743 55.803 0.003 0.000 0.773 84 Q CB 1.845 30.579 28.738 -0.005 0.000 1.508 84 Q HN 0.084 nan 8.270 nan 0.000 0.459 85 K N -0.052 120.329 120.400 -0.032 0.000 2.603 85 K HA 0.331 4.651 4.320 -0.000 0.000 0.195 85 K C -0.066 176.482 176.600 -0.086 0.000 1.213 85 K CA -0.212 56.032 56.287 -0.072 0.000 1.084 85 K CB 1.071 33.530 32.500 -0.068 0.000 0.981 85 K HN 0.633 nan 8.250 nan 0.000 0.577 86 I N 3.958 124.496 120.570 -0.053 0.000 3.153 86 I HA -0.238 3.932 4.170 -0.000 0.000 0.330 86 I C -0.363 175.711 176.117 -0.071 0.000 1.198 86 I CA 0.956 62.228 61.300 -0.046 0.000 1.475 86 I CB 0.339 38.319 38.000 -0.034 0.000 1.295 86 I HN 0.267 nan 8.210 nan 0.000 0.540 87 D N 6.846 127.210 120.400 -0.060 0.000 2.248 87 D HA 0.260 4.900 4.640 -0.000 0.000 0.246 87 D C 0.766 177.035 176.300 -0.050 0.000 1.027 87 D CA -0.684 53.271 54.000 -0.076 0.000 0.853 87 D CB 1.357 42.111 40.800 -0.077 0.000 1.243 87 D HN 0.220 nan 8.370 nan 0.000 0.462 88 I N 0.970 121.507 120.570 -0.056 0.000 2.133 88 I HA -0.070 4.100 4.170 -0.000 0.000 0.238 88 I C 0.910 177.010 176.117 -0.030 0.000 1.074 88 I CA 1.056 62.330 61.300 -0.043 0.000 1.342 88 I CB -0.713 37.257 38.000 -0.050 0.000 1.053 88 I HN 0.532 nan 8.210 nan 0.000 0.404 89 V N -1.265 118.634 119.914 -0.026 0.000 2.559 89 V HA 0.372 4.492 4.120 -0.000 0.000 0.289 89 V C 0.111 176.204 176.094 -0.001 0.000 1.036 89 V CA -0.751 61.542 62.300 -0.012 0.000 0.887 89 V CB 1.236 33.052 31.823 -0.012 0.000 1.022 89 V HN 0.234 nan 8.190 nan 0.000 0.442 90 Q N 2.185 121.990 119.800 0.008 0.000 2.408 90 Q HA 0.089 4.429 4.340 -0.000 0.000 0.214 90 Q C 1.543 177.557 176.000 0.023 0.000 0.957 90 Q CA 0.105 55.923 55.803 0.025 0.000 0.965 90 Q CB 0.077 28.833 28.738 0.030 0.000 0.991 90 Q HN 0.790 nan 8.270 nan 0.000 0.505 91 R N 0.248 120.757 120.500 0.015 0.000 2.148 91 R HA -0.221 4.119 4.340 -0.000 0.000 0.230 91 R C 1.711 178.026 176.300 0.024 0.000 1.120 91 R CA 1.271 57.380 56.100 0.016 0.000 0.902 91 R CB -0.962 29.344 30.300 0.011 0.000 0.839 91 R HN 0.454 nan 8.270 nan 0.000 0.431 92 G N 0.454 109.271 108.800 0.027 0.000 2.692 92 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.339 92 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.339 92 G C -0.056 174.870 174.900 0.043 0.000 1.226 92 G CA 0.705 45.827 45.100 0.037 0.000 0.979 92 G HN 0.448 nan 8.290 nan 0.000 0.549 93 R N -0.768 119.759 120.500 0.044 0.000 3.184 93 R HA -0.011 4.329 4.340 -0.000 0.000 0.257 93 R C 0.371 176.708 176.300 0.063 0.000 0.999 93 R CA 1.461 57.588 56.100 0.045 0.000 0.670 93 R CB -2.073 28.249 30.300 0.038 0.000 1.197 93 R HN 2.083 nan 8.270 nan 0.000 0.419 94 A N 1.651 124.514 122.820 0.071 0.000 2.309 94 A HA 0.531 4.851 4.320 -0.000 0.000 0.298 94 A C 1.162 178.800 177.584 0.089 0.000 1.165 94 A CA -0.503 51.598 52.037 0.106 0.000 0.821 94 A CB 0.519 19.580 19.000 0.103 0.000 1.102 94 A HN 0.316 nan 8.150 nan 0.000 0.500 95 R N 0.979 121.536 120.500 0.096 0.000 2.320 95 R HA 0.057 4.397 4.340 -0.000 0.000 0.211 95 R C -0.155 176.182 176.300 0.062 0.000 0.931 95 R CA 0.424 56.559 56.100 0.059 0.000 1.071 95 R CB -0.198 30.121 30.300 0.031 0.000 1.025 95 R HN 0.819 nan 8.270 nan 0.000 0.495 96 R N -2.172 118.386 120.500 0.096 0.000 2.740 96 R HA 0.576 4.916 4.340 -0.000 0.000 0.273 96 R C 0.285 176.637 176.300 0.086 0.000 0.998 96 R CA -0.345 55.812 56.100 0.095 0.000 0.900 96 R CB 1.031 31.409 30.300 0.130 0.000 1.223 96 R HN -0.210 nan 8.270 nan 0.000 0.466 97 A N 1.598 124.457 122.820 0.065 0.000 1.858 97 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 97 A C 0.253 177.847 177.584 0.018 0.000 1.190 97 A CA 1.355 53.418 52.037 0.043 0.000 0.617 97 A CB -0.182 18.843 19.000 0.042 0.000 0.827 97 A HN 0.485 nan 8.150 nan 0.000 0.443 98 K N -0.314 120.098 120.400 0.019 0.000 2.244 98 K HA 0.547 4.867 4.320 -0.000 0.000 0.260 98 K C -1.197 175.362 176.600 -0.068 0.000 0.951 98 K CA -0.304 55.910 56.287 -0.120 0.000 0.826 98 K CB 1.589 34.052 32.500 -0.061 0.000 1.108 98 K HN 0.228 nan 8.250 nan 0.000 0.433 99 L N 1.016 122.108 121.223 -0.217 0.000 2.732 99 L HA 0.398 4.738 4.340 -0.000 0.000 0.246 99 L C -0.494 176.222 176.870 -0.257 0.000 1.407 99 L CA -0.400 54.393 54.840 -0.079 0.000 0.861 99 L CB -0.471 41.511 42.059 -0.128 0.000 1.161 99 L HN 0.487 nan 8.230 nan 0.000 0.510 100 Y N -0.353 119.943 120.300 -0.006 0.000 2.616 100 Y HA -0.042 4.508 4.550 -0.000 0.000 0.296 100 Y C 2.110 177.999 175.900 -0.019 0.000 1.154 100 Y CA 0.439 58.521 58.100 -0.030 0.000 1.325 100 Y CB -0.966 37.508 38.460 0.024 0.000 1.007 100 Y HN 0.563 nan 8.280 nan 0.000 0.542 101 F N 0.939 121.006 119.950 0.196 0.000 2.287 101 F HA -0.239 4.288 4.527 -0.000 0.000 0.301 101 F C 1.863 177.713 175.800 0.084 0.000 1.069 101 F CA 1.170 59.242 58.000 0.120 0.000 1.372 101 F CB -0.991 38.063 39.000 0.089 0.000 1.056 101 F HN 0.164 nan 8.300 nan 0.000 0.523 102 I N -0.286 120.014 120.570 -0.451 0.000 2.500 102 I HA -0.081 4.089 4.170 -0.000 0.000 0.252 102 I C 2.404 178.494 176.117 -0.046 0.000 1.142 102 I CA 0.686 61.823 61.300 -0.271 0.000 1.451 102 I CB -0.635 37.092 38.000 -0.454 0.000 1.093 102 I HN 0.037 nan 8.210 nan 0.000 0.430 103 R N 1.762 122.252 120.500 -0.017 0.000 2.134 103 R HA -0.203 4.137 4.340 -0.000 0.000 0.248 103 R C 2.096 178.422 176.300 0.044 0.000 1.143 103 R CA 2.264 58.380 56.100 0.028 0.000 0.957 103 R CB -0.946 29.392 30.300 0.062 0.000 0.867 103 R HN 0.580 nan 8.270 nan 0.000 0.441 104 N N 0.733 119.475 118.700 0.070 0.000 2.048 104 N HA -0.073 4.667 4.740 -0.000 0.000 0.193 104 N C 0.723 176.272 175.510 0.066 0.000 1.061 104 N CA 1.017 54.108 53.050 0.069 0.000 0.849 104 N CB -0.134 38.403 38.487 0.084 0.000 1.044 104 N HN 0.113 nan 8.380 nan 0.000 0.429 105 L N 1.993 123.271 121.223 0.092 0.000 2.360 105 L HA 0.257 4.597 4.340 -0.000 0.000 0.265 105 L C -0.345 176.577 176.870 0.087 0.000 1.066 105 L CA -0.422 54.468 54.840 0.083 0.000 0.929 105 L CB 0.623 42.735 42.059 0.090 0.000 1.306 105 L HN 0.107 nan 8.230 nan 0.000 0.434 106 S N 0.860 116.591 115.700 0.051 0.000 2.521 106 S HA 0.801 5.271 4.470 -0.000 0.000 0.295 106 S C -0.582 174.031 174.600 0.023 0.000 1.098 106 S CA -0.611 57.608 58.200 0.030 0.000 0.999 106 S CB 2.712 65.915 63.200 0.004 0.000 1.034 106 S HN 0.658 nan 8.310 nan 0.000 0.483 107 D N 3.054 123.466 120.400 0.019 0.000 3.087 107 D HA -0.068 4.572 4.640 -0.000 0.000 0.069 107 D C 0.798 177.104 176.300 0.010 0.000 1.569 107 D CA -0.237 53.770 54.000 0.012 0.000 0.658 107 D CB -0.365 40.446 40.800 0.018 0.000 3.191 107 D HN 0.594 nan 8.370 nan 0.000 0.215 108 R N 1.093 121.603 120.500 0.016 0.000 2.404 108 R HA 0.376 4.716 4.340 -0.000 0.000 0.237 108 R C 1.272 177.587 176.300 0.026 0.000 0.907 108 R CA 0.631 56.740 56.100 0.015 0.000 1.063 108 R CB 0.093 30.400 30.300 0.012 0.000 1.134 108 R HN 0.178 nan 8.270 nan 0.000 0.529 109 E N 0.793 121.015 120.200 0.036 0.000 2.230 109 E HA 0.065 4.415 4.350 -0.000 0.000 0.192 109 E C 1.313 177.956 176.600 0.072 0.000 0.987 109 E CA 0.379 56.810 56.400 0.053 0.000 0.841 109 E CB 0.130 29.867 29.700 0.062 0.000 0.783 109 E HN 0.239 nan 8.360 nan 0.000 0.481 110 I N 1.175 121.780 120.570 0.059 0.000 2.127 110 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 110 I C 2.342 178.489 176.117 0.051 0.000 1.075 110 I CA 1.481 62.813 61.300 0.055 0.000 1.334 110 I CB -0.768 37.238 38.000 0.011 0.000 1.040 110 I HN 0.110 nan 8.210 nan 0.000 0.405 111 R N 0.054 120.572 120.500 0.031 0.000 2.119 111 R HA -0.221 4.119 4.340 -0.000 0.000 0.246 111 R C 2.446 178.767 176.300 0.035 0.000 1.146 111 R CA 1.691 57.805 56.100 0.024 0.000 0.962 111 R CB -0.383 29.926 30.300 0.014 0.000 0.863 111 R HN 0.306 nan 8.270 nan 0.000 0.442 112 R N 0.370 120.895 120.500 0.042 0.000 2.148 112 R HA -0.039 4.301 4.340 -0.000 0.000 0.223 112 R C 1.313 177.648 176.300 0.059 0.000 1.088 112 R CA 0.931 57.057 56.100 0.042 0.000 0.985 112 R CB 0.251 30.573 30.300 0.037 0.000 0.880 112 R HN -0.034 nan 8.270 nan 0.000 0.451 113 K N 0.034 120.488 120.400 0.090 0.000 2.393 113 K HA 0.122 4.442 4.320 -0.000 0.000 0.193 113 K C 0.237 176.920 176.600 0.139 0.000 1.026 113 K CA 0.371 56.740 56.287 0.137 0.000 1.064 113 K CB 0.646 33.297 32.500 0.252 0.000 0.833 113 K HN 0.202 nan 8.250 nan 0.000 0.521 114 L N 2.064 123.341 121.223 0.090 0.000 2.783 114 L HA 0.230 4.570 4.340 -0.000 0.000 0.265 114 L C -0.049 176.847 176.870 0.043 0.000 1.398 114 L CA -0.471 54.409 54.840 0.067 0.000 0.802 114 L CB 0.635 42.721 42.059 0.045 0.000 1.126 114 L HN -0.147 nan 8.230 nan 0.000 0.529 115 R N 0.862 121.387 120.500 0.041 0.000 2.827 115 R HA 0.363 4.703 4.340 -0.000 0.000 0.269 115 R C 0.434 176.749 176.300 0.024 0.000 1.048 115 R CA 0.006 56.123 56.100 0.028 0.000 1.173 115 R CB 0.706 31.021 30.300 0.026 0.000 1.070 115 R HN 0.360 nan 8.270 nan 0.000 0.498 116 A N 1.083 123.914 122.820 0.017 0.000 2.445 116 A HA -0.020 4.300 4.320 -0.000 0.000 0.242 116 A C 0.085 177.679 177.584 0.016 0.000 1.075 116 A CA -0.084 51.961 52.037 0.015 0.000 0.777 116 A CB 0.091 19.096 19.000 0.009 0.000 1.013 116 A HN 0.556 nan 8.150 nan 0.000 0.493 117 D N 1.457 121.867 120.400 0.017 0.000 2.557 117 D HA 0.185 4.825 4.640 -0.000 0.000 0.236 117 D C 1.398 177.706 176.300 0.013 0.000 1.154 117 D CA -0.228 53.782 54.000 0.017 0.000 0.985 117 D CB -0.060 40.752 40.800 0.021 0.000 1.010 117 D HN 0.527 nan 8.370 nan 0.000 0.516 118 R N 1.590 122.096 120.500 0.011 0.000 2.134 118 R HA -0.228 4.112 4.340 -0.000 0.000 0.248 118 R C 1.889 178.193 176.300 0.008 0.000 1.143 118 R CA 1.267 57.372 56.100 0.008 0.000 0.957 118 R CB -0.146 30.158 30.300 0.007 0.000 0.867 118 R HN 0.367 nan 8.270 nan 0.000 0.441 119 K N 0.874 121.279 120.400 0.008 0.000 2.032 119 K HA -0.227 4.093 4.320 -0.000 0.000 0.218 119 K C 2.079 178.683 176.600 0.007 0.000 1.054 119 K CA 1.942 58.233 56.287 0.007 0.000 0.941 119 K CB -0.067 32.438 32.500 0.008 0.000 0.720 119 K HN 0.166 nan 8.250 nan 0.000 0.449 120 R N -0.124 120.382 120.500 0.009 0.000 2.240 120 R HA 0.075 4.415 4.340 -0.000 0.000 0.203 120 R C 2.288 178.594 176.300 0.009 0.000 1.011 120 R CA 0.614 56.720 56.100 0.010 0.000 1.007 120 R CB -0.008 30.300 30.300 0.014 0.000 0.911 120 R HN 0.314 nan 8.270 nan 0.000 0.468 121 I N 0.637 121.212 120.570 0.009 0.000 2.193 121 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 121 I C 1.385 177.504 176.117 0.004 0.000 1.084 121 I CA 1.321 62.625 61.300 0.007 0.000 1.365 121 I CB -0.271 37.733 38.000 0.006 0.000 1.064 121 I HN 0.007 nan 8.210 nan 0.000 0.410 122 D N 0.943 121.346 120.400 0.004 0.000 2.116 122 D HA -0.267 4.373 4.640 -0.000 0.000 0.193 122 D C 2.081 178.382 176.300 0.002 0.000 0.998 122 D CA 1.466 55.467 54.000 0.003 0.000 0.836 122 D CB -0.275 40.527 40.800 0.003 0.000 0.951 122 D HN 0.518 nan 8.370 nan 0.000 0.449 123 Q N -0.100 119.702 119.800 0.003 0.000 2.482 123 Q HA -0.042 4.298 4.340 -0.000 0.000 0.209 123 Q C 0.537 176.538 176.000 0.002 0.000 0.961 123 Q CA 0.692 56.496 55.803 0.002 0.000 0.945 123 Q CB 0.300 29.039 28.738 0.002 0.000 1.012 123 Q HN 0.178 nan 8.270 nan 0.000 0.515 124 D N 0.468 120.869 120.400 0.003 0.000 2.301 124 D HA 0.024 4.664 4.640 -0.000 0.000 0.206 124 D C 1.648 177.948 176.300 0.001 0.000 0.979 124 D CA 0.201 54.202 54.000 0.003 0.000 0.874 124 D CB 0.437 41.240 40.800 0.004 0.000 0.968 124 D HN 0.223 nan 8.370 nan 0.000 0.510 125 R N 1.089 121.589 120.500 0.000 0.000 2.051 125 R HA 0.106 4.446 4.340 -0.000 0.000 0.225 125 R C 2.085 178.385 176.300 -0.001 0.000 1.155 125 R CA 0.817 56.916 56.100 -0.001 0.000 0.945 125 R CB -1.079 29.221 30.300 -0.001 0.000 0.840 125 R HN -0.013 nan 8.270 nan 0.000 0.432 126 A N 1.176 123.996 122.820 -0.000 0.000 2.272 126 A HA -0.016 4.304 4.320 -0.000 0.000 0.213 126 A C 1.924 179.507 177.584 -0.001 0.000 1.183 126 A CA 1.488 53.525 52.037 -0.001 0.000 0.719 126 A CB -0.443 18.556 19.000 -0.000 0.000 0.771 126 A HN 0.399 nan 8.150 nan 0.000 0.484 127 A N 0.134 122.954 122.820 -0.001 0.000 2.095 127 A HA 0.202 4.522 4.320 -0.000 0.000 0.212 127 A C 1.703 179.286 177.584 -0.001 0.000 1.162 127 A CA 1.031 53.067 52.037 -0.001 0.000 0.753 127 A CB -0.176 18.823 19.000 -0.000 0.000 0.840 127 A HN 0.570 nan 8.150 nan 0.000 0.468 128 E N 0.241 120.440 120.200 -0.002 0.000 2.114 128 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 128 E C 1.051 177.649 176.600 -0.002 0.000 1.008 128 E CA 1.167 57.566 56.400 -0.002 0.000 0.810 128 E CB -0.710 28.989 29.700 -0.002 0.000 0.739 128 E HN 0.295 nan 8.360 nan 0.000 0.456 129 R N 0.732 121.231 120.500 -0.002 0.000 2.916 129 R HA -0.227 4.113 4.340 -0.000 0.000 0.232 129 R C -0.597 175.702 176.300 -0.002 0.000 0.833 129 R CA 0.692 56.791 56.100 -0.002 0.000 0.566 129 R CB -1.991 28.308 30.300 -0.002 0.000 1.058 129 R HN 0.454 nan 8.270 nan 0.000 0.498 130 A N 1.427 124.245 122.820 -0.002 0.000 3.048 130 A HA 0.529 4.849 4.320 -0.000 0.000 0.264 130 A C 0.690 178.273 177.584 -0.002 0.000 1.796 130 A CA 0.266 52.302 52.037 -0.002 0.000 1.445 130 A CB -0.341 18.657 19.000 -0.002 0.000 1.074 130 A HN 0.698 nan 8.150 nan 0.000 0.621 131 A N 2.126 124.945 122.820 -0.002 0.000 2.437 131 A HA 0.407 4.727 4.320 -0.000 0.000 0.303 131 A C 0.399 177.982 177.584 -0.002 0.000 1.324 131 A CA -0.290 51.746 52.037 -0.002 0.000 0.983 131 A CB -0.239 18.759 19.000 -0.002 0.000 1.142 131 A HN 0.590 nan 8.150 nan 0.000 0.541 132 K N 2.553 122.952 120.400 -0.002 0.000 2.319 132 K HA 0.133 4.453 4.320 -0.000 0.000 0.237 132 K C 0.561 177.160 176.600 -0.002 0.000 1.113 132 K CA 0.018 56.303 56.287 -0.002 0.000 1.072 132 K CB 0.513 33.012 32.500 -0.002 0.000 1.734 132 K HN 0.887 nan 8.250 nan 0.000 0.429 133 E N 0.248 120.447 120.200 -0.002 0.000 2.479 133 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 133 E C -0.127 176.472 176.600 -0.002 0.000 1.049 133 E CA 0.157 56.556 56.400 -0.002 0.000 0.870 133 E CB 0.314 30.013 29.700 -0.002 0.000 0.944 133 E HN 0.128 nan 8.360 nan 0.000 0.492 134 E N 1.373 121.572 120.200 -0.002 0.000 2.173 134 E HA 0.541 4.891 4.350 -0.000 0.000 0.249 134 E C -1.109 175.490 176.600 -0.001 0.000 0.923 134 E CA -0.291 56.108 56.400 -0.002 0.000 0.754 134 E CB 1.018 30.717 29.700 -0.002 0.000 1.177 134 E HN 0.384 nan 8.360 nan 0.000 0.430 135 A N 0.000 122.819 122.820 -0.001 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 135 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486