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 2vlq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MESKRNKPGK ATGKGKPVGD KWLDDAGKDS GAPIPDRIAD KLRDKEFKSF DATA SEQUENCE DDFRKAVWEE VSKDPELSKN LNPSNKSSVS KGYSPATPKN QQVGGRKVYE DATA SEQUENCE LHHDKPISQG GEVYDMDNIR VTTPKRHIDI HRGK 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 E N 0.633 120.832 120.200 -0.001 0.000 2.212 2 E HA 0.595 4.942 4.350 -0.006 0.000 0.268 2 E C -0.951 175.648 176.600 -0.001 0.000 0.902 2 E CA -0.910 55.492 56.400 0.004 0.000 0.779 2 E CB 2.250 31.956 29.700 0.010 0.000 1.172 2 E HN 0.538 nan 8.360 nan 0.000 0.409 3 S N 2.170 117.871 115.700 0.002 0.000 2.455 3 S HA 0.054 4.520 4.470 -0.006 0.000 0.278 3 S C 0.780 175.377 174.600 -0.006 0.000 1.216 3 S CA -0.182 58.012 58.200 -0.010 0.000 1.055 3 S CB 0.375 63.574 63.200 -0.002 0.000 0.939 3 S HN 0.466 nan 8.310 nan 0.000 0.494 4 K N 3.574 123.953 120.400 -0.035 0.000 2.148 4 K HA -0.117 4.199 4.320 -0.006 0.000 0.204 4 K C 2.244 178.827 176.600 -0.027 0.000 1.050 4 K CA 1.463 57.733 56.287 -0.028 0.000 0.942 4 K CB -0.094 32.363 32.500 -0.072 0.000 0.724 4 K HN 0.796 nan 8.250 nan 0.000 0.446 5 R N 0.463 120.911 120.500 -0.087 0.000 2.237 5 R HA -0.010 4.326 4.340 -0.006 0.000 0.219 5 R C 0.839 177.196 176.300 0.096 0.000 1.080 5 R CA 1.250 57.311 56.100 -0.065 0.000 0.995 5 R CB -0.162 30.056 30.300 -0.138 0.000 0.875 5 R HN 0.051 nan 8.270 nan 0.000 0.462 6 N N 0.428 119.180 118.700 0.087 0.000 2.230 6 N HA 0.093 4.829 4.740 -0.006 0.000 0.202 6 N C -0.689 174.903 175.510 0.137 0.000 1.119 6 N CA 0.273 53.394 53.050 0.119 0.000 0.851 6 N CB 0.624 39.158 38.487 0.078 0.000 0.990 6 N HN 0.282 nan 8.380 nan 0.000 0.497 7 K N 0.830 121.326 120.400 0.159 0.000 2.156 7 K HA 0.468 4.784 4.320 -0.006 0.000 0.250 7 K C -2.557 174.190 176.600 0.246 0.000 0.955 7 K CA -1.819 54.564 56.287 0.160 0.000 0.855 7 K CB 1.314 33.886 32.500 0.120 0.000 1.101 7 K HN -0.184 nan 8.250 nan 0.000 0.434 8 P HA 0.100 nan 4.420 nan 0.000 0.270 8 P C -0.485 176.860 177.300 0.075 0.000 1.223 8 P CA -0.129 63.039 63.100 0.115 0.000 0.785 8 P CB 0.722 32.443 31.700 0.036 0.000 0.923 9 G N 0.018 108.670 108.800 -0.247 0.000 2.606 9 G HA2 0.493 4.449 3.960 -0.006 0.000 0.300 9 G HA3 0.493 4.449 3.960 -0.006 0.000 0.300 9 G C -1.887 172.727 174.900 -0.476 0.000 1.360 9 G CA -0.570 44.350 45.100 -0.300 0.000 0.783 9 G HN 0.442 nan 8.290 nan 0.000 0.484 10 K N 0.258 120.526 120.400 -0.220 0.000 2.358 10 K HA 0.658 4.974 4.320 -0.006 0.000 0.260 10 K C 0.184 176.804 176.600 0.033 0.000 0.956 10 K CA -0.522 55.709 56.287 -0.093 0.000 0.834 10 K CB 1.480 33.960 32.500 -0.034 0.000 1.102 10 K HN 0.781 nan 8.250 nan 0.000 0.431 11 A N 2.878 125.804 122.820 0.177 0.000 2.511 11 A HA 0.261 4.577 4.320 -0.006 0.000 0.242 11 A C 0.126 177.803 177.584 0.156 0.000 1.069 11 A CA 0.197 52.374 52.037 0.232 0.000 0.763 11 A CB 0.040 19.316 19.000 0.460 0.000 1.001 11 A HN 0.843 nan 8.150 nan 0.000 0.498 12 T N -0.722 113.904 114.554 0.119 0.000 2.838 12 T HA 0.891 5.237 4.350 -0.006 0.000 0.292 12 T C 0.112 174.858 174.700 0.076 0.000 1.113 12 T CA -0.030 62.122 62.100 0.087 0.000 1.008 12 T CB 1.406 70.314 68.868 0.067 0.000 1.259 12 T HN 2.624 nan 8.240 nan 0.000 0.520 13 G N 0.438 109.272 108.800 0.058 0.000 2.541 13 G HA2 0.007 3.964 3.960 -0.006 0.000 0.686 13 G HA3 0.007 3.964 3.960 -0.006 0.000 0.686 13 G C -0.225 174.700 174.900 0.040 0.000 1.286 13 G CA -0.093 45.036 45.100 0.048 0.000 0.894 13 G HN 0.845 nan 8.290 nan 0.000 0.575 14 K N 0.142 120.559 120.400 0.029 0.000 2.365 14 K HA 0.445 4.761 4.320 -0.006 0.000 0.195 14 K C 1.575 178.176 176.600 0.002 0.000 1.079 14 K CA 0.720 57.016 56.287 0.014 0.000 0.979 14 K CB 0.587 33.093 32.500 0.011 0.000 0.929 14 K HN 2.112 nan 8.250 nan 0.000 0.523 15 G N 2.296 111.101 108.800 0.008 0.000 2.692 15 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.248 15 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.248 15 G C -0.821 174.069 174.900 -0.017 0.000 1.340 15 G CA -0.348 44.747 45.100 -0.009 0.000 0.896 15 G HN 0.066 nan 8.290 nan 0.000 0.570 16 K N 0.130 120.508 120.400 -0.037 0.000 2.508 16 K HA 0.536 4.852 4.320 -0.006 0.000 0.260 16 K C -2.850 173.710 176.600 -0.065 0.000 0.949 16 K CA -1.733 54.536 56.287 -0.030 0.000 0.834 16 K CB 2.265 34.766 32.500 0.002 0.000 1.365 16 K HN 0.295 nan 8.250 nan 0.000 0.437 17 P HA 0.084 nan 4.420 nan 0.000 0.271 17 P C -0.444 176.819 177.300 -0.060 0.000 1.216 17 P CA -0.366 62.695 63.100 -0.064 0.000 0.771 17 P CB 0.646 32.326 31.700 -0.035 0.000 0.864 18 V N 0.535 120.388 119.914 -0.102 0.000 3.141 18 V HA 0.969 5.085 4.120 -0.006 0.000 0.312 18 V C 0.031 176.107 176.094 -0.029 0.000 1.157 18 V CA -0.850 61.416 62.300 -0.056 0.000 1.041 18 V CB 1.740 33.470 31.823 -0.155 0.000 1.071 18 V HN 0.603 nan 8.190 nan 0.000 0.441 19 G N 0.274 109.103 108.800 0.048 0.000 2.613 19 G HA2 0.491 4.447 3.960 -0.006 0.000 0.303 19 G HA3 0.491 4.447 3.960 -0.006 0.000 0.303 19 G C 0.144 175.098 174.900 0.091 0.000 1.312 19 G CA 0.227 45.358 45.100 0.051 0.000 1.036 19 G HN 1.037 nan 8.290 nan 0.000 0.513 20 D N -1.316 119.128 120.400 0.074 0.000 2.350 20 D HA -0.134 4.503 4.640 -0.006 0.000 0.216 20 D C 1.414 177.792 176.300 0.130 0.000 0.968 20 D CA 0.697 54.753 54.000 0.093 0.000 0.894 20 D CB 0.107 40.943 40.800 0.059 0.000 0.909 20 D HN 0.540 nan 8.370 nan 0.000 0.520 21 K N -0.431 120.046 120.400 0.128 0.000 2.493 21 K HA 0.055 4.371 4.320 -0.006 0.000 0.207 21 K C 1.132 177.827 176.600 0.158 0.000 1.033 21 K CA -0.711 55.647 56.287 0.117 0.000 1.161 21 K CB -0.569 31.977 32.500 0.077 0.000 0.873 21 K HN 0.136 nan 8.250 nan 0.000 0.491 22 W N 1.228 122.525 121.300 -0.005 0.000 2.308 22 W HA -0.241 4.415 4.660 -0.007 0.000 0.301 22 W C 0.706 177.216 176.519 -0.016 0.000 1.220 22 W CA 1.482 58.822 57.345 -0.009 0.000 1.240 22 W CB -0.147 29.300 29.460 -0.021 0.000 1.142 22 W HN 0.154 nan 8.180 nan 0.000 0.521 23 L N 0.805 121.814 121.223 -0.357 0.000 2.291 23 L HA -0.153 4.183 4.340 -0.006 0.000 0.214 23 L C 1.989 178.731 176.870 -0.213 0.000 1.120 23 L CA 1.263 55.720 54.840 -0.639 0.000 0.799 23 L CB -0.820 40.764 42.059 -0.792 0.000 0.925 23 L HN -0.098 nan 8.230 nan 0.000 0.446 24 D N 0.146 120.506 120.400 -0.068 0.000 2.144 24 D HA -0.182 4.454 4.640 -0.006 0.000 0.199 24 D C 1.592 177.901 176.300 0.014 0.000 0.984 24 D CA 1.108 55.115 54.000 0.011 0.000 0.834 24 D CB -0.203 40.615 40.800 0.030 0.000 0.955 24 D HN 0.263 nan 8.370 nan 0.000 0.465 25 D N 0.193 120.592 120.400 -0.002 0.000 2.348 25 D HA -0.009 4.627 4.640 -0.006 0.000 0.216 25 D C 1.819 178.130 176.300 0.019 0.000 0.970 25 D CA 0.505 54.520 54.000 0.026 0.000 0.889 25 D CB -0.132 40.708 40.800 0.066 0.000 0.912 25 D HN 0.152 nan 8.370 nan 0.000 0.524 26 A N 0.521 123.328 122.820 -0.023 0.000 2.121 26 A HA 0.058 4.374 4.320 -0.006 0.000 0.218 26 A C 2.158 179.800 177.584 0.098 0.000 1.154 26 A CA 1.425 53.486 52.037 0.039 0.000 0.679 26 A CB -0.395 18.643 19.000 0.063 0.000 0.795 26 A HN 0.271 nan 8.150 nan 0.000 0.458 27 G N -1.006 107.841 108.800 0.078 0.000 3.189 27 G HA2 0.302 4.259 3.960 -0.006 0.000 0.225 27 G HA3 0.302 4.259 3.960 -0.006 0.000 0.225 27 G C 0.487 175.414 174.900 0.045 0.000 1.159 27 G CA -0.168 44.967 45.100 0.059 0.000 0.763 27 G HN 0.442 nan 8.290 nan 0.000 0.549 28 K N 0.244 120.673 120.400 0.047 0.000 2.350 28 K HA 0.416 4.732 4.320 -0.006 0.000 0.241 28 K C -0.181 176.446 176.600 0.045 0.000 0.994 28 K CA -0.861 55.450 56.287 0.040 0.000 0.839 28 K CB 1.865 34.388 32.500 0.038 0.000 1.244 28 K HN -0.084 nan 8.250 nan 0.000 0.443 29 D N 0.156 120.578 120.400 0.037 0.000 3.452 29 D HA -0.219 4.417 4.640 -0.006 0.000 0.164 29 D C 0.073 176.400 176.300 0.045 0.000 1.074 29 D CA 1.414 55.437 54.000 0.038 0.000 1.069 29 D CB -0.840 39.986 40.800 0.043 0.000 0.527 29 D HN 0.489 nan 8.370 nan 0.000 0.558 30 S N 1.667 117.401 115.700 0.056 0.000 2.573 30 S HA 0.499 4.965 4.470 -0.006 0.000 0.244 30 S C 0.769 175.424 174.600 0.091 0.000 0.984 30 S CA 0.629 58.870 58.200 0.067 0.000 1.001 30 S CB 0.356 63.594 63.200 0.064 0.000 0.788 30 S HN 0.888 nan 8.310 nan 0.000 0.456 31 G N 1.479 110.333 108.800 0.090 0.000 2.782 31 G HA2 0.088 4.044 3.960 -0.006 0.000 0.228 31 G HA3 0.088 4.044 3.960 -0.006 0.000 0.228 31 G C -0.226 174.738 174.900 0.108 0.000 1.372 31 G CA -0.686 44.476 45.100 0.103 0.000 0.862 31 G HN 0.797 nan 8.290 nan 0.000 0.547 32 A N 1.251 124.137 122.820 0.109 0.000 2.302 32 A HA 0.883 5.199 4.320 -0.006 0.000 0.285 32 A C -1.274 176.470 177.584 0.267 0.000 1.105 32 A CA -0.497 51.655 52.037 0.192 0.000 0.816 32 A CB 0.801 19.865 19.000 0.106 0.000 1.067 32 A HN 0.843 nan 8.150 nan 0.000 0.489 33 P HA 0.215 nan 4.420 nan 0.000 0.276 33 P C -0.446 176.998 177.300 0.240 0.000 1.261 33 P CA -0.378 62.842 63.100 0.199 0.000 0.800 33 P CB 0.497 32.266 31.700 0.115 0.000 1.066 34 I N 1.709 122.351 120.570 0.120 0.000 2.598 34 I HA 0.082 4.248 4.170 -0.006 0.000 0.284 34 I C -1.941 174.100 176.117 -0.126 0.000 1.140 34 I CA -2.099 59.215 61.300 0.023 0.000 1.420 34 I CB -0.739 37.277 38.000 0.027 0.000 1.387 34 I HN 0.156 nan 8.210 nan 0.000 0.553 35 P HA -0.003 nan 4.420 nan 0.000 0.266 35 P C 0.382 177.534 177.300 -0.247 0.000 1.195 35 P CA -0.028 62.806 63.100 -0.443 0.000 0.768 35 P CB 0.491 31.741 31.700 -0.749 0.000 0.838 36 D N 3.663 123.957 120.400 -0.177 0.000 2.149 36 D HA -0.209 4.427 4.640 -0.006 0.000 0.198 36 D C 1.332 177.566 176.300 -0.111 0.000 0.990 36 D CA 1.659 55.593 54.000 -0.110 0.000 0.839 36 D CB -0.558 40.195 40.800 -0.078 0.000 0.948 36 D HN 0.345 nan 8.370 nan 0.000 0.460 37 R N -0.279 120.134 120.500 -0.145 0.000 2.115 37 R HA 0.011 4.347 4.340 -0.006 0.000 0.230 37 R C 2.133 178.357 176.300 -0.126 0.000 1.111 37 R CA 0.581 56.608 56.100 -0.122 0.000 0.976 37 R CB -0.119 30.105 30.300 -0.127 0.000 0.870 37 R HN 0.244 nan 8.270 nan 0.000 0.445 38 I N 0.828 121.290 120.570 -0.180 0.000 2.202 38 I HA -0.151 4.015 4.170 -0.006 0.000 0.242 38 I C 2.560 178.619 176.117 -0.097 0.000 1.091 38 I CA 1.141 62.337 61.300 -0.172 0.000 1.368 38 I CB -1.493 36.348 38.000 -0.266 0.000 1.058 38 I HN 0.086 nan 8.210 nan 0.000 0.410 39 A N 0.806 123.583 122.820 -0.071 0.000 1.917 39 A HA -0.245 4.072 4.320 -0.006 0.000 0.219 39 A C 1.974 179.565 177.584 0.011 0.000 1.182 39 A CA 2.141 54.179 52.037 0.001 0.000 0.633 39 A CB -0.729 18.274 19.000 0.004 0.000 0.819 39 A HN 0.376 nan 8.150 nan 0.000 0.448 40 D N -0.322 120.066 120.400 -0.019 0.000 2.182 40 D HA -0.112 4.524 4.640 -0.006 0.000 0.201 40 D C 1.855 178.155 176.300 0.001 0.000 0.986 40 D CA 1.067 55.061 54.000 -0.010 0.000 0.847 40 D CB -0.110 40.674 40.800 -0.027 0.000 0.942 40 D HN 0.307 nan 8.370 nan 0.000 0.467 41 K N 0.078 120.472 120.400 -0.009 0.000 2.167 41 K HA 0.086 4.402 4.320 -0.006 0.000 0.203 41 K C 2.145 178.774 176.600 0.048 0.000 1.052 41 K CA 0.291 56.580 56.287 0.002 0.000 0.956 41 K CB 0.037 32.523 32.500 -0.023 0.000 0.735 41 K HN 0.263 nan 8.250 nan 0.000 0.451 42 L N 0.186 121.460 121.223 0.084 0.000 2.513 42 L HA 0.143 4.479 4.340 -0.006 0.000 0.222 42 L C 1.243 178.261 176.870 0.246 0.000 1.096 42 L CA -0.222 54.749 54.840 0.219 0.000 0.857 42 L CB -0.029 42.172 42.059 0.236 0.000 1.026 42 L HN 0.031 nan 8.230 nan 0.000 0.469 43 R N 1.406 121.994 120.500 0.148 0.000 2.585 43 R HA -0.099 4.238 4.340 -0.006 0.000 0.275 43 R C 0.066 176.422 176.300 0.093 0.000 1.018 43 R CA 0.657 56.832 56.100 0.124 0.000 1.072 43 R CB 0.193 30.538 30.300 0.074 0.000 0.953 43 R HN 0.188 nan 8.270 nan 0.000 0.419 44 D N 0.519 120.970 120.400 0.085 0.000 2.946 44 D HA -0.158 4.478 4.640 -0.006 0.000 0.202 44 D C -0.694 175.602 176.300 -0.008 0.000 1.068 44 D CA 1.362 55.382 54.000 0.034 0.000 1.011 44 D CB -0.429 40.378 40.800 0.013 0.000 1.105 44 D HN 0.475 nan 8.370 nan 0.000 0.425 45 K N 1.237 121.640 120.400 0.004 0.000 2.185 45 K HA 0.343 4.659 4.320 -0.006 0.000 0.271 45 K C 0.489 176.870 176.600 -0.364 0.000 1.013 45 K CA -0.111 56.058 56.287 -0.197 0.000 0.943 45 K CB 1.022 33.359 32.500 -0.273 0.000 0.998 45 K HN 0.246 nan 8.250 nan 0.000 0.468 46 E N 1.701 121.595 120.200 -0.510 0.000 2.216 46 E HA 0.328 4.674 4.350 -0.006 0.000 0.279 46 E C -1.092 175.025 176.600 -0.806 0.000 0.997 46 E CA -0.422 55.696 56.400 -0.470 0.000 0.817 46 E CB 0.563 30.099 29.700 -0.272 0.000 1.096 46 E HN 0.246 nan 8.360 nan 0.000 0.393 47 F N 1.506 121.327 119.950 -0.215 0.000 2.561 47 F HA 0.247 4.771 4.527 -0.006 0.000 0.321 47 F C 1.179 176.937 175.800 -0.071 0.000 1.065 47 F CA -0.826 57.110 58.000 -0.106 0.000 0.934 47 F CB 1.872 40.859 39.000 -0.021 0.000 1.215 47 F HN 0.286 nan 8.300 nan 0.000 0.471 48 K N -0.204 120.318 120.400 0.203 0.000 2.296 48 K HA 0.179 4.495 4.320 -0.006 0.000 0.200 48 K C 0.251 176.999 176.600 0.247 0.000 1.048 48 K CA 0.812 57.195 56.287 0.159 0.000 0.966 48 K CB -0.161 32.414 32.500 0.125 0.000 0.754 48 K HN 0.754 nan 8.250 nan 0.000 0.466 49 S N -2.116 113.809 115.700 0.374 0.000 2.611 49 S HA 0.413 4.879 4.470 -0.006 0.000 0.268 49 S C 0.202 175.136 174.600 0.556 0.000 1.156 49 S CA -0.718 57.738 58.200 0.427 0.000 0.817 49 S CB 0.221 63.581 63.200 0.267 0.000 1.122 49 S HN 0.014 nan 8.310 nan 0.000 0.466 50 F N 1.607 121.713 119.950 0.259 0.000 2.171 50 F HA 0.011 4.535 4.527 -0.006 0.000 0.300 50 F C 1.929 177.870 175.800 0.235 0.000 1.090 50 F CA 2.218 60.313 58.000 0.157 0.000 1.293 50 F CB -0.369 38.610 39.000 -0.034 0.000 1.013 50 F HN 0.870 nan 8.300 nan 0.000 0.486 51 D N -0.109 120.414 120.400 0.206 0.000 2.144 51 D HA -0.194 4.442 4.640 -0.006 0.000 0.199 51 D C 1.803 178.137 176.300 0.056 0.000 0.984 51 D CA 1.650 55.707 54.000 0.096 0.000 0.834 51 D CB -0.216 40.664 40.800 0.134 0.000 0.955 51 D HN 0.251 nan 8.370 nan 0.000 0.465 52 D N -0.782 119.703 120.400 0.142 0.000 2.117 52 D HA -0.150 4.487 4.640 -0.006 0.000 0.198 52 D C 1.796 178.141 176.300 0.076 0.000 0.982 52 D CA 0.480 54.582 54.000 0.170 0.000 0.828 52 D CB -0.465 40.500 40.800 0.275 0.000 0.967 52 D HN 0.287 nan 8.370 nan 0.000 0.464 53 F N 2.264 122.098 119.950 -0.194 0.000 2.095 53 F HA -0.194 4.330 4.527 -0.006 0.000 0.298 53 F C 2.411 177.853 175.800 -0.596 0.000 1.104 53 F CA 1.584 59.151 58.000 -0.723 0.000 1.232 53 F CB -0.111 38.506 39.000 -0.638 0.000 0.987 53 F HN -0.220 nan 8.300 nan 0.000 0.475 54 R N 0.941 121.084 120.500 -0.596 0.000 2.091 54 R HA -0.243 4.093 4.340 -0.006 0.000 0.238 54 R C 2.467 178.587 176.300 -0.300 0.000 1.136 54 R CA 2.060 57.841 56.100 -0.531 0.000 0.959 54 R CB -0.563 29.578 30.300 -0.266 0.000 0.856 54 R HN 0.379 nan 8.270 nan 0.000 0.437 55 K N -0.055 120.277 120.400 -0.113 0.000 2.057 55 K HA -0.131 4.185 4.320 -0.006 0.000 0.207 55 K C 1.948 178.505 176.600 -0.072 0.000 1.049 55 K CA 1.460 57.766 56.287 0.032 0.000 0.931 55 K CB -0.195 32.348 32.500 0.071 0.000 0.714 55 K HN 0.284 nan 8.250 nan 0.000 0.440 56 A N 0.756 123.450 122.820 -0.210 0.000 1.933 56 A HA -0.113 4.203 4.320 -0.006 0.000 0.218 56 A C 2.237 179.597 177.584 -0.374 0.000 1.175 56 A CA 1.615 53.523 52.037 -0.215 0.000 0.628 56 A CB -0.636 18.273 19.000 -0.150 0.000 0.814 56 A HN 0.185 nan 8.150 nan 0.000 0.444 57 V N -2.006 117.483 119.914 -0.708 0.000 2.287 57 V HA -0.313 3.803 4.120 -0.006 0.000 0.248 57 V C 2.274 178.046 176.094 -0.537 0.000 1.053 57 V CA 2.059 63.893 62.300 -0.776 0.000 1.027 57 V CB -0.994 30.158 31.823 -1.117 0.000 0.646 57 V HN 0.828 nan 8.190 nan 0.000 0.447 58 W N -0.057 121.154 121.300 -0.148 0.000 2.476 58 W HA -0.025 4.631 4.660 -0.007 0.000 0.281 58 W C 2.456 178.942 176.519 -0.055 0.000 1.230 58 W CA 0.631 57.944 57.345 -0.053 0.000 1.287 58 W CB -0.158 29.291 29.460 -0.018 0.000 1.108 58 W HN 0.229 nan 8.180 nan 0.000 0.567 59 E N 0.546 120.808 120.200 0.103 0.000 2.085 59 E HA -0.215 4.132 4.350 -0.006 0.000 0.194 59 E C 1.991 178.595 176.600 0.006 0.000 0.994 59 E CA 1.301 57.724 56.400 0.039 0.000 0.801 59 E CB -0.152 29.551 29.700 0.005 0.000 0.743 59 E HN 0.227 nan 8.360 nan 0.000 0.453 60 E N 0.395 120.563 120.200 -0.052 0.000 2.106 60 E HA -0.136 4.211 4.350 -0.006 0.000 0.192 60 E C 2.340 178.913 176.600 -0.045 0.000 0.984 60 E CA 0.607 56.965 56.400 -0.069 0.000 0.806 60 E CB -0.270 29.355 29.700 -0.124 0.000 0.750 60 E HN 0.134 nan 8.360 nan 0.000 0.458 61 V N 2.136 122.044 119.914 -0.010 0.000 2.332 61 V HA -0.288 3.828 4.120 -0.006 0.000 0.248 61 V C 2.675 178.827 176.094 0.097 0.000 1.055 61 V CA 2.158 64.508 62.300 0.083 0.000 1.038 61 V CB -0.886 31.125 31.823 0.312 0.000 0.651 61 V HN 0.355 nan 8.190 nan 0.000 0.450 62 S N -0.057 115.703 115.700 0.100 0.000 2.419 62 S HA -0.212 4.254 4.470 -0.006 0.000 0.233 62 S C 1.829 176.447 174.600 0.029 0.000 1.016 62 S CA 1.406 59.645 58.200 0.066 0.000 0.974 62 S CB -0.410 62.819 63.200 0.049 0.000 0.786 62 S HN 0.669 nan 8.310 nan 0.000 0.492 63 K N 0.925 121.332 120.400 0.012 0.000 2.418 63 K HA 0.150 4.467 4.320 -0.006 0.000 0.195 63 K C 0.234 176.828 176.600 -0.011 0.000 1.035 63 K CA 0.390 56.675 56.287 -0.004 0.000 1.003 63 K CB 0.060 32.552 32.500 -0.014 0.000 0.793 63 K HN 0.405 nan 8.250 nan 0.000 0.494 64 D N 0.935 121.328 120.400 -0.013 0.000 2.373 64 D HA 0.102 4.738 4.640 -0.006 0.000 0.227 64 D C -2.158 174.137 176.300 -0.010 0.000 1.091 64 D CA -2.298 51.685 54.000 -0.027 0.000 0.840 64 D CB 1.763 42.526 40.800 -0.062 0.000 1.060 64 D HN -0.175 nan 8.370 nan 0.000 0.502 65 P HA -0.110 nan 4.420 nan 0.000 0.216 65 P C 1.025 178.330 177.300 0.008 0.000 1.150 65 P CA 0.820 63.922 63.100 0.003 0.000 0.837 65 P CB 0.524 32.223 31.700 -0.002 0.000 0.786 66 E N -0.702 119.495 120.200 -0.005 0.000 2.152 66 E HA -0.017 4.329 4.350 -0.006 0.000 0.192 66 E C 1.943 178.555 176.600 0.020 0.000 0.983 66 E CA 0.829 57.230 56.400 0.001 0.000 0.818 66 E CB -0.533 29.156 29.700 -0.018 0.000 0.758 66 E HN 0.339 nan 8.360 nan 0.000 0.467 67 L N 0.787 122.013 121.223 0.005 0.000 2.492 67 L HA 0.003 4.339 4.340 -0.006 0.000 0.223 67 L C 2.039 179.006 176.870 0.163 0.000 1.132 67 L CA 0.822 55.694 54.840 0.053 0.000 0.850 67 L CB -0.054 41.954 42.059 -0.085 0.000 0.966 67 L HN 0.056 nan 8.230 nan 0.000 0.454 68 S N -1.794 113.969 115.700 0.104 0.000 2.523 68 S HA -0.009 4.457 4.470 -0.006 0.000 0.217 68 S C 1.722 176.367 174.600 0.075 0.000 0.996 68 S CA -0.376 57.888 58.200 0.107 0.000 0.921 68 S CB 0.157 63.408 63.200 0.085 0.000 0.829 68 S HN 0.243 nan 8.310 nan 0.000 0.495 69 K N 1.940 122.377 120.400 0.062 0.000 2.152 69 K HA -0.084 4.232 4.320 -0.006 0.000 0.206 69 K C 1.742 178.371 176.600 0.048 0.000 1.048 69 K CA 1.619 57.934 56.287 0.046 0.000 0.933 69 K CB -0.268 32.255 32.500 0.038 0.000 0.721 69 K HN 0.392 nan 8.250 nan 0.000 0.447 70 N N -0.006 118.731 118.700 0.062 0.000 2.463 70 N HA 0.044 4.781 4.740 -0.006 0.000 0.181 70 N C -0.235 175.303 175.510 0.046 0.000 1.078 70 N CA 0.046 53.128 53.050 0.054 0.000 0.902 70 N CB 0.140 38.664 38.487 0.062 0.000 0.970 70 N HN 0.073 nan 8.380 nan 0.000 0.451 71 L N 1.493 122.745 121.223 0.050 0.000 2.456 71 L HA 0.073 4.409 4.340 -0.006 0.000 0.272 71 L C 0.803 177.691 176.870 0.029 0.000 1.189 71 L CA -0.565 54.298 54.840 0.039 0.000 0.846 71 L CB 0.193 42.278 42.059 0.042 0.000 1.111 71 L HN 0.346 nan 8.230 nan 0.000 0.475 72 N N 3.834 122.548 118.700 0.023 0.000 2.347 72 N HA 0.152 4.888 4.740 -0.006 0.000 0.253 72 N C -2.213 173.305 175.510 0.014 0.000 1.274 72 N CA -1.584 51.476 53.050 0.017 0.000 0.941 72 N CB 0.509 39.005 38.487 0.014 0.000 1.200 72 N HN 0.180 nan 8.380 nan 0.000 0.514 73 P HA -0.058 nan 4.420 nan 0.000 0.216 73 P C 1.149 178.452 177.300 0.006 0.000 1.150 73 P CA 1.580 64.684 63.100 0.008 0.000 0.843 73 P CB 0.124 31.827 31.700 0.006 0.000 0.787 74 S N -0.992 114.711 115.700 0.005 0.000 2.368 74 S HA -0.108 4.358 4.470 -0.006 0.000 0.224 74 S C 1.802 176.404 174.600 0.004 0.000 1.029 74 S CA 1.095 59.298 58.200 0.005 0.000 0.988 74 S CB -0.910 62.291 63.200 0.003 0.000 0.838 74 S HN 0.194 nan 8.310 nan 0.000 0.462 75 N N 1.170 119.872 118.700 0.003 0.000 2.331 75 N HA 0.049 4.786 4.740 -0.006 0.000 0.180 75 N C 1.503 177.013 175.510 -0.000 0.000 1.019 75 N CA 0.732 53.781 53.050 -0.002 0.000 0.881 75 N CB -0.078 38.410 38.487 0.002 0.000 0.972 75 N HN 0.410 nan 8.380 nan 0.000 0.435 76 K N 0.122 120.526 120.400 0.008 0.000 2.097 76 K HA 0.054 4.371 4.320 -0.006 0.000 0.205 76 K C 1.985 178.582 176.600 -0.006 0.000 1.050 76 K CA 0.860 57.153 56.287 0.010 0.000 0.938 76 K CB 0.021 32.529 32.500 0.013 0.000 0.718 76 K HN 0.039 nan 8.250 nan 0.000 0.442 77 S N 0.796 116.490 115.700 -0.010 0.000 2.368 77 S HA -0.117 4.349 4.470 -0.006 0.000 0.225 77 S C 2.094 176.663 174.600 -0.051 0.000 1.030 77 S CA 1.268 59.452 58.200 -0.026 0.000 0.999 77 S CB -0.141 63.052 63.200 -0.012 0.000 0.844 77 S HN 0.215 nan 8.310 nan 0.000 0.459 78 S N 1.347 117.037 115.700 -0.017 0.000 2.353 78 S HA -0.125 4.342 4.470 -0.006 0.000 0.222 78 S C 2.280 176.837 174.600 -0.072 0.000 1.035 78 S CA 1.580 59.783 58.200 0.005 0.000 1.025 78 S CB -0.605 62.625 63.200 0.050 0.000 0.902 78 S HN 0.572 nan 8.310 nan 0.000 0.440 79 V N 1.600 121.494 119.914 -0.034 0.000 2.626 79 V HA -0.084 4.032 4.120 -0.006 0.000 0.252 79 V C 2.261 178.349 176.094 -0.010 0.000 1.067 79 V CA 1.795 64.107 62.300 0.020 0.000 1.081 79 V CB -1.466 30.426 31.823 0.116 0.000 0.686 79 V HN 0.592 nan 8.190 nan 0.000 0.468 80 S N 0.452 116.120 115.700 -0.052 0.000 2.419 80 S HA -0.178 4.289 4.470 -0.006 0.000 0.235 80 S C 1.761 176.278 174.600 -0.138 0.000 1.019 80 S CA 1.276 59.434 58.200 -0.070 0.000 0.982 80 S CB -0.532 62.631 63.200 -0.062 0.000 0.789 80 S HN 0.623 nan 8.310 nan 0.000 0.490 81 K N 0.719 120.951 120.400 -0.281 0.000 2.404 81 K HA 0.285 4.602 4.320 -0.006 0.000 0.194 81 K C 1.445 177.805 176.600 -0.401 0.000 1.023 81 K CA 0.601 56.593 56.287 -0.492 0.000 1.094 81 K CB -0.458 31.380 32.500 -1.103 0.000 0.841 81 K HN 0.614 nan 8.250 nan 0.000 0.523 82 G N 1.292 109.999 108.800 -0.155 0.000 2.143 82 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.249 82 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.249 82 G C -0.295 174.733 174.900 0.212 0.000 0.981 82 G CA -0.014 45.121 45.100 0.059 0.000 0.665 82 G HN 0.139 nan 8.290 nan 0.000 0.528 83 Y N 0.879 121.187 120.300 0.013 0.000 2.307 83 Y HA 0.688 5.234 4.550 -0.006 0.000 0.324 83 Y C 1.064 176.749 175.900 -0.358 0.000 1.238 83 Y CA -1.450 56.595 58.100 -0.091 0.000 1.280 83 Y CB 1.037 39.438 38.460 -0.098 0.000 1.248 83 Y HN 0.132 nan 8.280 nan 0.000 0.508 84 S N 4.277 119.728 115.700 -0.415 0.000 2.564 84 S HA 0.292 4.758 4.470 -0.006 0.000 0.278 84 S C -2.444 171.773 174.600 -0.638 0.000 1.333 84 S CA -1.238 56.277 58.200 -1.143 0.000 1.048 84 S CB 0.107 62.891 63.200 -0.694 0.000 0.900 84 S HN 0.347 nan 8.310 nan 0.000 0.505 85 P HA 0.263 nan 4.420 nan 0.000 0.274 85 P C -1.074 176.160 177.300 -0.109 0.000 1.231 85 P CA -0.491 62.456 63.100 -0.256 0.000 0.790 85 P CB 0.451 32.033 31.700 -0.196 0.000 0.951 86 A N 2.290 125.059 122.820 -0.085 0.000 2.477 86 A HA 0.427 4.743 4.320 -0.006 0.000 0.246 86 A C 0.907 178.404 177.584 -0.144 0.000 1.078 86 A CA 0.070 52.031 52.037 -0.126 0.000 0.770 86 A CB -0.676 18.272 19.000 -0.087 0.000 1.011 86 A HN 0.660 nan 8.150 nan 0.000 0.494 87 T N 0.759 115.085 114.554 -0.379 0.000 2.816 87 T HA 0.562 4.908 4.350 -0.006 0.000 0.282 87 T C -2.558 172.031 174.700 -0.184 0.000 0.993 87 T CA -1.652 60.176 62.100 -0.453 0.000 0.994 87 T CB 0.314 68.772 68.868 -0.684 0.000 1.025 87 T HN 0.397 nan 8.240 nan 0.000 0.529 88 P HA 0.133 nan 4.420 nan 0.000 0.267 88 P C 0.771 178.023 177.300 -0.080 0.000 1.200 88 P CA -0.360 62.701 63.100 -0.064 0.000 0.772 88 P CB 0.500 32.181 31.700 -0.031 0.000 0.855 89 K N 3.477 123.843 120.400 -0.058 0.000 2.089 89 K HA -0.276 4.040 4.320 -0.006 0.000 0.210 89 K C 1.342 177.912 176.600 -0.051 0.000 1.048 89 K CA 2.187 58.441 56.287 -0.054 0.000 0.926 89 K CB -0.341 32.136 32.500 -0.038 0.000 0.714 89 K HN 0.488 nan 8.250 nan 0.000 0.448 90 N N 0.100 118.775 118.700 -0.041 0.000 2.573 90 N HA -0.146 4.590 4.740 -0.006 0.000 0.187 90 N C 0.719 176.205 175.510 -0.040 0.000 1.107 90 N CA 0.984 54.014 53.050 -0.033 0.000 0.918 90 N CB 0.086 38.560 38.487 -0.021 0.000 0.966 90 N HN 0.308 nan 8.380 nan 0.000 0.448 91 Q N -0.272 119.490 119.800 -0.062 0.000 2.219 91 Q HA 0.199 4.535 4.340 -0.006 0.000 0.209 91 Q C -0.217 175.728 176.000 -0.092 0.000 0.854 91 Q CA 0.038 55.796 55.803 -0.075 0.000 0.960 91 Q CB 0.639 29.314 28.738 -0.104 0.000 1.116 91 Q HN 0.634 nan 8.270 nan 0.000 0.500 92 Q N 0.218 119.967 119.800 -0.086 0.000 2.260 92 Q HA 0.447 4.784 4.340 -0.006 0.000 0.238 92 Q C -0.599 175.372 176.000 -0.049 0.000 0.948 92 Q CA -0.326 55.428 55.803 -0.083 0.000 0.895 92 Q CB 1.905 30.592 28.738 -0.085 0.000 1.218 92 Q HN -0.144 nan 8.270 nan 0.000 0.470 93 V N 1.888 121.779 119.914 -0.039 0.000 2.419 93 V HA 0.406 4.522 4.120 -0.006 0.000 0.287 93 V C 0.640 176.722 176.094 -0.020 0.000 1.017 93 V CA 0.243 62.532 62.300 -0.019 0.000 0.844 93 V CB 0.479 32.303 31.823 0.001 0.000 1.011 93 V HN 1.090 nan 8.190 nan 0.000 0.429 94 G N 4.931 113.718 108.800 -0.021 0.000 2.660 94 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.321 94 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.321 94 G C 1.061 175.943 174.900 -0.030 0.000 1.246 94 G CA 0.624 45.712 45.100 -0.021 0.000 1.000 94 G HN 1.507 nan 8.290 nan 0.000 0.550 95 G N 0.136 108.919 108.800 -0.028 0.000 3.088 95 G HA2 0.366 4.322 3.960 -0.006 0.000 0.212 95 G HA3 0.366 4.322 3.960 -0.006 0.000 0.212 95 G C 0.791 175.664 174.900 -0.045 0.000 1.173 95 G CA 0.587 45.665 45.100 -0.037 0.000 0.779 95 G HN 0.646 nan 8.290 nan 0.000 0.540 96 R N 0.811 121.287 120.500 -0.040 0.000 2.235 96 R HA 0.352 4.688 4.340 -0.006 0.000 0.338 96 R C 0.409 176.663 176.300 -0.076 0.000 1.087 96 R CA -0.093 55.979 56.100 -0.047 0.000 0.948 96 R CB 0.723 31.011 30.300 -0.019 0.000 1.099 96 R HN 0.086 nan 8.270 nan 0.000 0.483 97 K N 1.172 121.511 120.400 -0.102 0.000 2.402 97 K HA 0.104 4.420 4.320 -0.006 0.000 0.204 97 K C 0.239 176.721 176.600 -0.196 0.000 1.056 97 K CA 0.074 56.282 56.287 -0.133 0.000 1.069 97 K CB 1.189 33.624 32.500 -0.107 0.000 0.888 97 K HN 0.352 nan 8.250 nan 0.000 0.546 98 V N -2.247 117.546 119.914 -0.202 0.000 3.074 98 V HA 0.468 4.584 4.120 -0.006 0.000 0.314 98 V C -0.420 175.516 176.094 -0.264 0.000 1.117 98 V CA -1.323 60.825 62.300 -0.254 0.000 1.014 98 V CB 0.756 32.459 31.823 -0.199 0.000 1.057 98 V HN -0.002 nan 8.190 nan 0.000 0.438 99 Y N 0.879 121.076 120.300 -0.172 0.000 2.702 99 Y HA 0.320 4.866 4.550 -0.007 0.000 0.336 99 Y C 0.942 176.878 175.900 0.061 0.000 1.235 99 Y CA 0.675 58.745 58.100 -0.049 0.000 1.492 99 Y CB 0.284 38.721 38.460 -0.037 0.000 1.308 99 Y HN 0.683 nan 8.280 nan 0.000 0.589 100 E N 2.893 123.235 120.200 0.237 0.000 2.212 100 E HA 0.462 4.808 4.350 -0.006 0.000 0.268 100 E C -1.283 175.361 176.600 0.072 0.000 0.902 100 E CA -0.863 55.591 56.400 0.090 0.000 0.779 100 E CB 1.827 31.523 29.700 -0.007 0.000 1.172 100 E HN 0.435 nan 8.360 nan 0.000 0.409 101 L N 3.743 124.945 121.223 -0.035 0.000 2.272 101 L HA 0.405 4.741 4.340 -0.006 0.000 0.289 101 L C -0.179 176.528 176.870 -0.271 0.000 1.032 101 L CA -0.496 54.345 54.840 0.002 0.000 0.810 101 L CB 0.373 42.538 42.059 0.177 0.000 1.205 101 L HN 0.403 nan 8.230 nan 0.000 0.422 102 H N 1.021 120.090 119.070 -0.002 0.000 2.797 102 H HA 0.406 4.959 4.556 -0.005 0.000 0.372 102 H C -0.977 174.218 175.328 -0.222 0.000 1.168 102 H CA -0.823 55.164 56.048 -0.102 0.000 1.163 102 H CB 1.985 31.739 29.762 -0.013 0.000 1.778 102 H HN 0.498 nan 8.280 nan 0.000 0.551 103 H N 0.546 119.657 119.070 0.069 0.000 2.527 103 H HA 0.010 4.562 4.556 -0.007 0.000 0.321 103 H C 0.760 176.118 175.328 0.051 0.000 1.087 103 H CA -0.198 55.847 56.048 -0.006 0.000 1.337 103 H CB 1.312 30.996 29.762 -0.129 0.000 1.440 103 H HN 0.620 nan 8.280 nan 0.000 0.490 104 D N 2.287 122.767 120.400 0.133 0.000 2.085 104 D HA -0.122 4.514 4.640 -0.006 0.000 0.199 104 D C 0.359 176.711 176.300 0.085 0.000 0.981 104 D CA 0.986 55.047 54.000 0.102 0.000 0.834 104 D CB 0.271 41.119 40.800 0.080 0.000 0.992 104 D HN 0.388 nan 8.370 nan 0.000 0.457 105 K N 0.531 120.975 120.400 0.073 0.000 2.285 105 K HA 0.247 4.563 4.320 -0.006 0.000 0.286 105 K C -2.512 174.110 176.600 0.036 0.000 1.072 105 K CA -1.778 54.536 56.287 0.044 0.000 0.913 105 K CB 1.252 33.769 32.500 0.027 0.000 1.067 105 K HN -0.057 nan 8.250 nan 0.000 0.479 106 P HA -0.039 nan 4.420 nan 0.000 0.267 106 P C 0.466 177.720 177.300 -0.078 0.000 1.200 106 P CA 0.162 63.254 63.100 -0.012 0.000 0.772 106 P CB 0.539 32.239 31.700 -0.000 0.000 0.855 107 I N 1.399 121.866 120.570 -0.172 0.000 2.286 107 I HA -0.263 3.903 4.170 -0.006 0.000 0.248 107 I C 2.121 178.166 176.117 -0.120 0.000 1.115 107 I CA 1.993 63.166 61.300 -0.213 0.000 1.392 107 I CB -0.574 37.223 38.000 -0.338 0.000 1.065 107 I HN 0.398 nan 8.210 nan 0.000 0.418 108 S N 0.055 115.701 115.700 -0.089 0.000 2.507 108 S HA -0.131 4.335 4.470 -0.006 0.000 0.235 108 S C 1.529 176.107 174.600 -0.037 0.000 0.988 108 S CA 0.724 58.892 58.200 -0.054 0.000 0.944 108 S CB -0.108 63.069 63.200 -0.039 0.000 0.762 108 S HN 0.437 nan 8.310 nan 0.000 0.526 109 Q N 0.270 120.049 119.800 -0.035 0.000 2.175 109 Q HA 0.370 4.706 4.340 -0.006 0.000 0.225 109 Q C 1.095 177.081 176.000 -0.023 0.000 0.837 109 Q CA 0.480 56.270 55.803 -0.022 0.000 1.032 109 Q CB 0.493 29.223 28.738 -0.012 0.000 1.137 109 Q HN 0.724 nan 8.270 nan 0.000 0.483 110 G N -0.078 108.702 108.800 -0.034 0.000 2.179 110 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.220 110 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.220 110 G C 0.484 175.364 174.900 -0.033 0.000 0.990 110 G CA -0.325 44.758 45.100 -0.029 0.000 0.646 110 G HN 0.532 nan 8.290 nan 0.000 0.517 111 G N 0.046 108.817 108.800 -0.048 0.000 2.483 111 G HA2 0.509 4.465 3.960 -0.006 0.000 0.248 111 G HA3 0.509 4.465 3.960 -0.006 0.000 0.248 111 G C 0.002 174.850 174.900 -0.087 0.000 1.248 111 G CA -0.033 45.039 45.100 -0.047 0.000 0.838 111 G HN 0.451 nan 8.290 nan 0.000 0.566 112 E N 0.462 120.633 120.200 -0.049 0.000 2.319 112 E HA 0.200 4.546 4.350 -0.006 0.000 0.268 112 E C 0.960 177.484 176.600 -0.126 0.000 1.050 112 E CA -0.828 55.534 56.400 -0.063 0.000 0.878 112 E CB 1.980 31.682 29.700 0.003 0.000 1.066 112 E HN 0.177 nan 8.360 nan 0.000 0.406 113 V N 1.710 121.496 119.914 -0.213 0.000 2.407 113 V HA -0.204 3.912 4.120 -0.006 0.000 0.245 113 V C 0.813 176.712 176.094 -0.326 0.000 1.041 113 V CA 1.498 63.528 62.300 -0.450 0.000 1.040 113 V CB -0.352 31.089 31.823 -0.638 0.000 0.671 113 V HN 0.673 nan 8.190 nan 0.000 0.455 114 Y N -0.980 119.291 120.300 -0.048 0.000 2.584 114 Y HA 0.345 4.892 4.550 -0.006 0.000 0.254 114 Y C 0.586 176.368 175.900 -0.197 0.000 1.177 114 Y CA -0.910 57.038 58.100 -0.254 0.000 1.216 114 Y CB 0.337 38.696 38.460 -0.167 0.000 1.172 114 Y HN 0.157 nan 8.280 nan 0.000 0.529 115 D N 0.982 121.397 120.400 0.026 0.000 2.344 115 D HA 0.058 4.694 4.640 -0.006 0.000 0.253 115 D C 0.966 177.281 176.300 0.025 0.000 1.255 115 D CA 0.241 54.265 54.000 0.039 0.000 0.894 115 D CB 0.696 41.523 40.800 0.045 0.000 1.067 115 D HN 0.301 nan 8.370 nan 0.000 0.492 116 M N 1.828 121.452 119.600 0.040 0.000 2.460 116 M HA -0.093 4.383 4.480 -0.006 0.000 0.263 116 M C 0.575 176.914 176.300 0.065 0.000 1.071 116 M CA 0.773 56.118 55.300 0.075 0.000 1.096 116 M CB 0.183 32.859 32.600 0.126 0.000 1.408 116 M HN 0.273 nan 8.290 nan 0.000 0.463 117 D N -0.135 120.297 120.400 0.052 0.000 2.349 117 D HA -0.042 4.594 4.640 -0.006 0.000 0.224 117 D C 0.984 177.315 176.300 0.051 0.000 1.029 117 D CA 0.758 54.787 54.000 0.048 0.000 0.879 117 D CB -0.248 40.575 40.800 0.040 0.000 0.906 117 D HN 0.309 nan 8.370 nan 0.000 0.528 118 N N 0.038 118.771 118.700 0.054 0.000 2.203 118 N HA 0.132 4.868 4.740 -0.006 0.000 0.207 118 N C -0.492 175.046 175.510 0.047 0.000 1.130 118 N CA 0.006 53.094 53.050 0.064 0.000 0.861 118 N CB 0.538 39.075 38.487 0.084 0.000 1.005 118 N HN 0.005 nan 8.380 nan 0.000 0.507 119 I N 0.903 121.490 120.570 0.029 0.000 2.530 119 I HA 0.451 4.618 4.170 -0.006 0.000 0.297 119 I C -0.249 175.907 176.117 0.065 0.000 1.011 119 I CA -0.971 60.320 61.300 -0.015 0.000 1.107 119 I CB 1.505 39.518 38.000 0.023 0.000 1.285 119 I HN -0.164 nan 8.210 nan 0.000 0.436 120 R N 4.482 125.033 120.500 0.085 0.000 2.750 120 R HA 0.632 4.968 4.340 -0.006 0.000 0.281 120 R C -1.275 175.124 176.300 0.164 0.000 0.972 120 R CA -1.003 55.180 56.100 0.138 0.000 0.912 120 R CB 2.047 32.436 30.300 0.148 0.000 1.187 120 R HN 0.273 nan 8.270 nan 0.000 0.464 121 V N 2.079 122.099 119.914 0.177 0.000 2.370 121 V HA 0.446 4.562 4.120 -0.006 0.000 0.279 121 V C 0.424 176.630 176.094 0.186 0.000 1.029 121 V CA -0.432 61.975 62.300 0.178 0.000 0.870 121 V CB 1.310 33.195 31.823 0.104 0.000 0.984 121 V HN 0.967 nan 8.190 nan 0.000 0.451 122 T N 0.474 115.185 114.554 0.263 0.000 2.916 122 T HA 0.625 4.972 4.350 -0.006 0.000 0.292 122 T C 0.017 174.867 174.700 0.249 0.000 1.055 122 T CA -0.481 61.769 62.100 0.250 0.000 1.009 122 T CB 1.806 70.844 68.868 0.283 0.000 1.118 122 T HN 0.718 nan 8.240 nan 0.000 0.497 123 T N -0.279 114.367 114.554 0.154 0.000 2.860 123 T HA 0.332 4.678 4.350 -0.006 0.000 0.299 123 T C -1.803 172.926 174.700 0.048 0.000 1.045 123 T CA -1.298 60.794 62.100 -0.013 0.000 1.071 123 T CB 0.187 69.010 68.868 -0.077 0.000 0.985 123 T HN 0.323 nan 8.240 nan 0.000 0.537 124 P HA -0.099 nan 4.420 nan 0.000 0.215 124 P C 1.597 178.939 177.300 0.069 0.000 1.153 124 P CA 1.165 64.299 63.100 0.057 0.000 0.853 124 P CB 0.069 31.764 31.700 -0.009 0.000 0.788 125 K N -0.254 120.156 120.400 0.016 0.000 2.026 125 K HA -0.215 4.101 4.320 -0.006 0.000 0.208 125 K C 2.319 178.933 176.600 0.024 0.000 1.048 125 K CA 1.420 57.714 56.287 0.011 0.000 0.929 125 K CB -0.211 32.284 32.500 -0.010 0.000 0.713 125 K HN -0.217 nan 8.250 nan 0.000 0.439 126 R N 0.494 121.018 120.500 0.041 0.000 2.092 126 R HA -0.138 4.198 4.340 -0.006 0.000 0.231 126 R C 2.373 178.700 176.300 0.044 0.000 1.119 126 R CA 1.899 58.024 56.100 0.043 0.000 0.970 126 R CB -0.835 29.502 30.300 0.062 0.000 0.864 126 R HN 0.473 nan 8.270 nan 0.000 0.440 127 H N -0.042 119.022 119.070 -0.010 0.000 2.319 127 H HA -0.114 4.439 4.556 -0.005 0.000 0.299 127 H C 1.644 176.935 175.328 -0.062 0.000 1.092 127 H CA 2.006 58.002 56.048 -0.087 0.000 1.302 127 H CB 0.161 29.818 29.762 -0.174 0.000 1.373 127 H HN 0.155 nan 8.280 nan 0.000 0.497 128 I N 1.357 121.858 120.570 -0.115 0.000 2.286 128 I HA -0.221 3.945 4.170 -0.006 0.000 0.248 128 I C 1.945 178.008 176.117 -0.090 0.000 1.115 128 I CA 1.096 62.324 61.300 -0.119 0.000 1.392 128 I CB -0.890 37.108 38.000 -0.003 0.000 1.065 128 I HN 0.278 nan 8.210 nan 0.000 0.418 129 D N 0.943 121.304 120.400 -0.065 0.000 2.117 129 D HA -0.129 4.507 4.640 -0.006 0.000 0.197 129 D C 2.321 178.577 176.300 -0.073 0.000 0.987 129 D CA 1.101 55.071 54.000 -0.051 0.000 0.829 129 D CB -0.096 40.687 40.800 -0.028 0.000 0.961 129 D HN 0.297 nan 8.370 nan 0.000 0.460 130 I N 0.198 120.709 120.570 -0.098 0.000 2.179 130 I HA -0.305 3.861 4.170 -0.006 0.000 0.242 130 I C 2.403 178.443 176.117 -0.127 0.000 1.088 130 I CA 1.185 62.425 61.300 -0.101 0.000 1.357 130 I CB -0.217 37.725 38.000 -0.096 0.000 1.051 130 I HN 0.072 nan 8.210 nan 0.000 0.409 131 H N 1.298 120.176 119.070 -0.320 0.000 2.353 131 H HA -0.118 4.436 4.556 -0.003 0.000 0.300 131 H C 2.289 177.523 175.328 -0.157 0.000 1.090 131 H CA 1.748 57.628 56.048 -0.280 0.000 1.327 131 H CB 0.008 29.526 29.762 -0.408 0.000 1.383 131 H HN 0.097 nan 8.280 nan 0.000 0.508 132 R N -0.759 119.645 120.500 -0.159 0.000 2.189 132 R HA -0.017 4.319 4.340 -0.006 0.000 0.223 132 R C 2.291 178.492 176.300 -0.164 0.000 1.092 132 R CA 0.895 56.895 56.100 -0.167 0.000 0.989 132 R CB -0.086 30.177 30.300 -0.061 0.000 0.876 132 R HN 0.448 nan 8.270 nan 0.000 0.457 133 G N 0.693 109.410 108.800 -0.139 0.000 2.880 133 G HA2 -0.055 3.901 3.960 -0.006 0.000 0.209 133 G HA3 -0.055 3.901 3.960 -0.006 0.000 0.209 133 G C 0.382 175.212 174.900 -0.116 0.000 1.157 133 G CA -0.150 44.887 45.100 -0.104 0.000 0.779 133 G HN 0.021 nan 8.290 nan 0.000 0.539 134 K N 0.000 120.298 120.400 -0.169 0.000 2.780 134 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 134 K CA 0.000 56.197 56.287 -0.150 0.000 0.838 134 K CB 0.000 32.387 32.500 -0.188 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543