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 3m2m_1_A DATA FIRST_RESID 3 DATA SEQUENCE GLVASNLNLK PGECLKVRGE LAPDAKSFVL NLGKDSNNLC LHFNPRFNAH DATA SEQUENCE GDANTIVCNS KDDGTWGTEQ RETAFPFQPG SITEVXITFD QADLTIKLPD DATA SEQUENCE GHEFKFPNRL NMEAINYMAA DGDFKIKXVA FE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 4.002 3.960 0.070 0.000 0.244 3 G C 0.000 174.929 174.900 0.048 0.000 0.946 3 G CA 0.000 45.139 45.100 0.065 0.000 0.502 4 L N 1.482 122.724 121.223 0.030 0.000 2.499 4 L HA 0.557 4.939 4.340 0.070 0.000 0.273 4 L C -0.191 176.679 176.870 0.001 0.000 1.195 4 L CA 0.260 55.108 54.840 0.014 0.000 0.882 4 L CB 0.851 42.910 42.059 -0.000 0.000 1.133 4 L HN 0.352 nan 8.230 nan 0.000 0.483 5 V N 5.186 125.099 119.914 -0.002 0.000 2.540 5 V HA 0.837 4.999 4.120 0.070 0.000 0.302 5 V C -0.047 176.027 176.094 -0.032 0.000 1.035 5 V CA -0.225 62.049 62.300 -0.043 0.000 0.873 5 V CB 1.246 33.093 31.823 0.039 0.000 0.992 5 V HN 1.015 nan 8.190 nan 0.000 0.428 6 A N 3.560 126.322 122.820 -0.096 0.000 2.359 6 A HA 0.905 5.267 4.320 0.070 0.000 0.303 6 A C -0.142 177.445 177.584 0.005 0.000 1.066 6 A CA -0.377 51.652 52.037 -0.013 0.000 0.730 6 A CB 1.649 20.669 19.000 0.033 0.000 1.211 6 A HN 1.009 nan 8.150 nan 0.000 0.439 7 S N 1.958 117.705 115.700 0.078 0.000 2.677 7 S HA 0.726 5.238 4.470 0.070 0.000 0.304 7 S C 0.470 175.116 174.600 0.076 0.000 1.108 7 S CA -0.377 57.902 58.200 0.132 0.000 0.944 7 S CB 1.395 64.702 63.200 0.178 0.000 1.127 7 S HN 0.844 nan 8.310 nan 0.000 0.511 8 N N -1.254 117.490 118.700 0.074 0.000 2.951 8 N HA -0.149 4.633 4.740 0.070 0.000 0.213 8 N C -0.161 175.352 175.510 0.005 0.000 0.877 8 N CA 1.359 54.428 53.050 0.032 0.000 1.042 8 N CB -1.628 36.866 38.487 0.012 0.000 1.005 8 N HN 0.914 nan 8.380 nan 0.000 0.604 9 L N 2.413 123.643 121.223 0.012 0.000 2.638 9 L HA 0.225 4.607 4.340 0.070 0.000 0.273 9 L C 0.692 177.578 176.870 0.026 0.000 1.147 9 L CA 0.011 54.830 54.840 -0.033 0.000 0.941 9 L CB -0.068 42.042 42.059 0.085 0.000 1.251 9 L HN 0.112 nan 8.230 nan 0.000 0.479 10 N N 4.978 123.676 118.700 -0.005 0.000 2.602 10 N HA 0.144 4.926 4.740 0.070 0.000 0.238 10 N C -0.831 174.738 175.510 0.099 0.000 1.084 10 N CA -0.492 52.588 53.050 0.050 0.000 0.952 10 N CB 1.052 39.559 38.487 0.033 0.000 1.244 10 N HN 0.567 nan 8.380 nan 0.000 0.512 11 L N 2.043 123.367 121.223 0.168 0.000 2.313 11 L HA 0.240 4.622 4.340 0.070 0.000 0.282 11 L C 0.556 177.664 176.870 0.397 0.000 1.092 11 L CA 0.085 55.091 54.840 0.276 0.000 0.831 11 L CB 0.435 42.678 42.059 0.307 0.000 1.159 11 L HN 0.417 nan 8.230 nan 0.000 0.442 12 K N 5.033 125.603 120.400 0.284 0.000 2.123 12 K HA 0.438 4.800 4.320 0.070 0.000 0.259 12 K C -2.334 174.230 176.600 -0.061 0.000 0.960 12 K CA -1.809 54.591 56.287 0.188 0.000 0.872 12 K CB 0.781 33.327 32.500 0.076 0.000 1.079 12 K HN 0.313 nan 8.250 nan 0.000 0.440 13 P HA -0.162 nan 4.420 nan 0.000 0.261 13 P C 0.594 177.648 177.300 -0.410 0.000 1.165 13 P CA 1.457 64.017 63.100 -0.900 0.000 0.759 13 P CB 0.382 31.731 31.700 -0.586 0.000 0.772 14 G N 1.893 110.473 108.800 -0.366 0.000 2.284 14 G HA2 -0.211 3.791 3.960 0.070 0.000 0.230 14 G HA3 -0.211 3.791 3.960 0.070 0.000 0.230 14 G C 0.099 174.958 174.900 -0.068 0.000 1.021 14 G CA -0.340 44.664 45.100 -0.159 0.000 0.619 14 G HN 0.550 nan 8.290 nan 0.000 0.510 15 E N 0.013 120.195 120.200 -0.029 0.000 2.390 15 E HA 0.439 4.831 4.350 0.070 0.000 0.261 15 E C -0.187 176.464 176.600 0.085 0.000 1.076 15 E CA 0.168 56.603 56.400 0.058 0.000 0.905 15 E CB 1.644 31.419 29.700 0.124 0.000 0.984 15 E HN 0.358 nan 8.360 nan 0.000 0.427 16 C N 3.582 122.925 119.300 0.072 0.000 2.345 16 C HA 0.516 5.018 4.460 0.070 0.000 0.323 16 C C -0.836 174.163 174.990 0.014 0.000 1.276 16 C CA -0.690 58.351 59.018 0.039 0.000 1.543 16 C CB -0.433 27.311 27.740 0.006 0.000 2.211 16 C HN 0.637 nan 8.230 nan 0.000 0.493 17 L N 6.349 127.555 121.223 -0.027 0.000 2.280 17 L HA 0.552 4.934 4.340 0.070 0.000 0.287 17 L C -0.196 176.569 176.870 -0.175 0.000 1.023 17 L CA 0.195 54.943 54.840 -0.154 0.000 0.819 17 L CB 0.509 42.489 42.059 -0.131 0.000 1.212 17 L HN 0.749 nan 8.230 nan 0.000 0.420 18 K N 4.804 125.074 120.400 -0.216 0.000 2.235 18 K HA 0.631 4.993 4.320 0.070 0.000 0.266 18 K C -1.711 174.792 176.600 -0.162 0.000 0.980 18 K CA -0.660 55.536 56.287 -0.152 0.000 0.849 18 K CB 1.511 33.947 32.500 -0.107 0.000 1.098 18 K HN 0.548 nan 8.250 nan 0.000 0.445 19 V N 4.875 124.732 119.914 -0.095 0.000 2.495 19 V HA 0.482 4.644 4.120 0.070 0.000 0.298 19 V C -0.388 175.744 176.094 0.063 0.000 1.031 19 V CA -0.886 61.398 62.300 -0.026 0.000 0.871 19 V CB 1.563 33.398 31.823 0.020 0.000 0.988 19 V HN 0.783 nan 8.190 nan 0.000 0.432 20 R N 2.468 123.005 120.500 0.061 0.000 2.621 20 R HA 0.801 5.183 4.340 0.070 0.000 0.292 20 R C -0.316 175.981 176.300 -0.005 0.000 0.969 20 R CA -0.139 56.006 56.100 0.075 0.000 0.887 20 R CB 2.181 32.484 30.300 0.004 0.000 1.180 20 R HN 0.960 nan 8.270 nan 0.000 0.450 21 G N 1.852 110.641 108.800 -0.019 0.000 2.550 21 G HA2 0.247 4.249 3.960 0.070 0.000 0.293 21 G HA3 0.247 4.249 3.960 0.070 0.000 0.293 21 G C -1.807 172.910 174.900 -0.306 0.000 1.402 21 G CA -0.837 43.946 45.100 -0.528 0.000 0.784 21 G HN 0.610 nan 8.290 nan 0.000 0.482 22 E N 0.374 120.315 120.200 -0.431 0.000 2.187 22 E HA 0.576 4.968 4.350 0.070 0.000 0.268 22 E C -0.710 175.802 176.600 -0.147 0.000 0.896 22 E CA -0.957 55.335 56.400 -0.180 0.000 0.766 22 E CB 2.074 31.691 29.700 -0.138 0.000 1.142 22 E HN 0.185 nan 8.360 nan 0.000 0.408 23 L N 2.308 123.520 121.223 -0.017 0.000 2.380 23 L HA 0.290 4.672 4.340 0.070 0.000 0.273 23 L C 0.827 177.658 176.870 -0.066 0.000 1.138 23 L CA -0.034 54.795 54.840 -0.018 0.000 0.832 23 L CB 0.492 42.559 42.059 0.014 0.000 1.124 23 L HN 0.840 nan 8.230 nan 0.000 0.454 24 A N 5.936 128.710 122.820 -0.076 0.000 2.466 24 A HA 0.261 4.623 4.320 0.070 0.000 0.238 24 A C -1.314 176.208 177.584 -0.103 0.000 1.074 24 A CA -0.707 51.283 52.037 -0.078 0.000 0.774 24 A CB -0.382 18.582 19.000 -0.060 0.000 1.015 24 A HN 0.680 nan 8.150 nan 0.000 0.498 25 P HA -0.099 nan 4.420 nan 0.000 0.219 25 P C 0.148 177.394 177.300 -0.091 0.000 1.146 25 P CA 1.671 64.730 63.100 -0.070 0.000 0.808 25 P CB 0.109 31.782 31.700 -0.045 0.000 0.779 26 D N -1.956 118.383 120.400 -0.103 0.000 2.788 26 D HA 0.214 4.896 4.640 0.070 0.000 0.289 26 D C -0.132 176.072 176.300 -0.159 0.000 1.340 26 D CA -0.722 53.214 54.000 -0.106 0.000 0.831 26 D CB -0.350 40.415 40.800 -0.060 0.000 1.103 26 D HN -0.077 nan 8.370 nan 0.000 0.476 27 A N 0.946 123.591 122.820 -0.291 0.000 2.573 27 A HA -0.021 4.341 4.320 0.070 0.000 0.250 27 A C 1.072 178.470 177.584 -0.310 0.000 1.049 27 A CA 0.261 52.058 52.037 -0.399 0.000 0.767 27 A CB 0.410 18.909 19.000 -0.836 0.000 0.965 27 A HN 0.098 nan 8.150 nan 0.000 0.514 28 K N 0.831 121.224 120.400 -0.012 0.000 2.244 28 K HA 0.160 4.522 4.320 0.070 0.000 0.200 28 K C 0.403 177.196 176.600 0.321 0.000 1.052 28 K CA 1.244 57.603 56.287 0.121 0.000 0.980 28 K CB 0.331 32.863 32.500 0.052 0.000 0.838 28 K HN 1.098 nan 8.250 nan 0.000 0.481 29 S N -0.996 114.912 115.700 0.347 0.000 2.680 29 S HA 0.483 4.995 4.470 0.070 0.000 0.284 29 S C -1.412 173.384 174.600 0.326 0.000 1.055 29 S CA -1.265 57.141 58.200 0.343 0.000 0.849 29 S CB -0.118 63.157 63.200 0.124 0.000 1.068 29 S HN 0.141 nan 8.310 nan 0.000 0.453 30 F N 0.050 120.043 119.950 0.071 0.000 2.629 30 F HA 0.967 5.535 4.527 0.068 0.000 0.316 30 F C -1.517 174.237 175.800 -0.076 0.000 1.081 30 F CA -1.179 56.836 58.000 0.025 0.000 0.954 30 F CB 1.134 40.157 39.000 0.038 0.000 1.337 30 F HN 0.558 nan 8.300 nan 0.000 0.474 31 V N 1.952 121.952 119.914 0.143 0.000 2.962 31 V HA 0.680 4.842 4.120 0.070 0.000 0.313 31 V C -1.506 174.667 176.094 0.133 0.000 1.099 31 V CA -0.756 61.536 62.300 -0.014 0.000 0.971 31 V CB 2.020 33.878 31.823 0.059 0.000 1.028 31 V HN 0.775 nan 8.190 nan 0.000 0.430 32 L N 3.539 124.799 121.223 0.063 0.000 2.482 32 L HA 0.598 4.980 4.340 0.070 0.000 0.269 32 L C -0.778 176.143 176.870 0.086 0.000 0.967 32 L CA -0.179 54.723 54.840 0.103 0.000 0.851 32 L CB 1.904 44.027 42.059 0.106 0.000 1.242 32 L HN 0.616 nan 8.230 nan 0.000 0.404 33 N N 5.277 124.041 118.700 0.106 0.000 2.362 33 N HA 0.713 5.495 4.740 0.070 0.000 0.298 33 N C -1.271 174.298 175.510 0.097 0.000 1.048 33 N CA -0.344 52.809 53.050 0.171 0.000 0.858 33 N CB 2.590 41.254 38.487 0.295 0.000 1.218 33 N HN 0.426 nan 8.380 nan 0.000 0.488 34 L N 0.716 122.012 121.223 0.122 0.000 2.408 34 L HA 0.841 5.223 4.340 0.070 0.000 0.268 34 L C 0.737 177.683 176.870 0.127 0.000 0.986 34 L CA -0.634 54.256 54.840 0.083 0.000 0.820 34 L CB 2.157 44.212 42.059 -0.005 0.000 1.303 34 L HN 0.715 nan 8.230 nan 0.000 0.411 35 G N 1.385 110.276 108.800 0.152 0.000 2.512 35 G HA2 0.105 4.107 3.960 0.070 0.000 0.181 35 G HA3 0.105 4.107 3.960 0.070 0.000 0.181 35 G C -0.406 174.556 174.900 0.104 0.000 1.173 35 G CA -0.331 44.829 45.100 0.099 0.000 0.988 35 G HN 0.316 nan 8.290 nan 0.000 0.485 36 K N 0.388 120.809 120.400 0.035 0.000 2.244 36 K HA 0.279 4.642 4.320 0.070 0.000 0.200 36 K C 0.135 176.683 176.600 -0.087 0.000 1.052 36 K CA 1.748 58.037 56.287 0.002 0.000 0.980 36 K CB 0.262 32.746 32.500 -0.026 0.000 0.838 36 K HN 0.767 nan 8.250 nan 0.000 0.481 37 D N -2.733 117.503 120.400 -0.275 0.000 2.692 37 D HA 0.010 4.692 4.640 0.070 0.000 0.290 37 D C 0.485 176.281 176.300 -0.839 0.000 1.281 37 D CA -0.196 53.410 54.000 -0.657 0.000 0.804 37 D CB 0.334 40.925 40.800 -0.349 0.000 1.331 37 D HN -0.159 nan 8.370 nan 0.000 0.432 38 S N -0.468 114.669 115.700 -0.939 0.000 2.440 38 S HA -0.211 4.301 4.470 0.070 0.000 0.240 38 S C 0.793 175.245 174.600 -0.246 0.000 1.014 38 S CA 1.028 58.947 58.200 -0.469 0.000 0.980 38 S CB -0.631 62.433 63.200 -0.227 0.000 0.775 38 S HN 0.522 nan 8.310 nan 0.000 0.499 39 N N 1.651 120.200 118.700 -0.252 0.000 2.236 39 N HA 0.158 4.940 4.740 0.070 0.000 0.196 39 N C -0.608 174.787 175.510 -0.193 0.000 1.114 39 N CA 0.070 52.989 53.050 -0.219 0.000 0.859 39 N CB 0.141 38.517 38.487 -0.185 0.000 0.982 39 N HN 0.438 nan 8.380 nan 0.000 0.493 40 N N 1.179 119.784 118.700 -0.159 0.000 2.762 40 N HA 0.262 5.045 4.740 0.070 0.000 0.252 40 N C -1.050 174.439 175.510 -0.035 0.000 1.269 40 N CA -0.112 52.881 53.050 -0.095 0.000 0.799 40 N CB 1.543 39.982 38.487 -0.081 0.000 1.173 40 N HN 0.015 nan 8.380 nan 0.000 0.516 41 L N 1.050 122.272 121.223 -0.003 0.000 2.282 41 L HA 0.386 4.768 4.340 0.070 0.000 0.288 41 L C 1.822 178.762 176.870 0.117 0.000 1.033 41 L CA -0.867 54.024 54.840 0.085 0.000 0.807 41 L CB 1.323 43.465 42.059 0.139 0.000 1.209 41 L HN 0.473 nan 8.230 nan 0.000 0.423 42 C N 1.659 121.024 119.300 0.109 0.000 2.514 42 C HA 0.399 4.901 4.460 0.070 0.000 0.271 42 C C 0.315 175.439 174.990 0.222 0.000 1.399 42 C CA -0.260 58.848 59.018 0.150 0.000 1.765 42 C CB -0.660 27.118 27.740 0.062 0.000 1.893 42 C HN 0.667 nan 8.230 nan 0.000 0.531 43 L N 0.401 121.705 121.223 0.135 0.000 2.505 43 L HA 0.549 4.931 4.340 0.070 0.000 0.266 43 L C -1.337 175.595 176.870 0.103 0.000 0.954 43 L CA -0.520 54.336 54.840 0.027 0.000 0.852 43 L CB 1.331 43.379 42.059 -0.018 0.000 1.282 43 L HN 0.377 nan 8.230 nan 0.000 0.403 44 H N 4.692 123.735 119.070 -0.047 0.000 2.786 44 H HA 0.407 5.005 4.556 0.070 0.000 0.284 44 H C -1.824 173.486 175.328 -0.029 0.000 1.104 44 H CA -0.480 55.603 56.048 0.058 0.000 1.339 44 H CB 0.686 30.567 29.762 0.197 0.000 1.427 44 H HN 0.520 nan 8.280 nan 0.000 0.497 45 F N 5.415 125.108 119.950 -0.429 0.000 2.377 45 F HA 0.264 4.834 4.527 0.072 0.000 0.360 45 F C -0.227 175.214 175.800 -0.598 0.000 1.147 45 F CA -0.286 57.465 58.000 -0.414 0.000 1.170 45 F CB 0.079 38.920 39.000 -0.264 0.000 1.339 45 F HN 0.646 nan 8.300 nan 0.000 0.552 46 N N 8.058 126.196 118.700 -0.937 0.000 2.898 46 N HA 0.290 5.072 4.740 0.070 0.000 0.245 46 N C -2.885 172.150 175.510 -0.792 0.000 1.185 46 N CA -1.952 50.603 53.050 -0.824 0.000 0.879 46 N CB 0.893 39.042 38.487 -0.564 0.000 1.157 46 N HN 0.194 nan 8.380 nan 0.000 0.503 47 P HA 0.165 nan 4.420 nan 0.000 0.281 47 P C -1.112 175.936 177.300 -0.420 0.000 1.252 47 P CA -0.130 62.521 63.100 -0.749 0.000 0.778 47 P CB 1.042 32.113 31.700 -1.049 0.000 0.895 48 R N 2.895 123.307 120.500 -0.147 0.000 2.275 48 R HA 0.328 4.711 4.340 0.070 0.000 0.326 48 R C 0.701 176.973 176.300 -0.048 0.000 0.973 48 R CA -0.483 55.589 56.100 -0.046 0.000 0.854 48 R CB 0.443 30.709 30.300 -0.057 0.000 1.156 48 R HN 0.356 nan 8.270 nan 0.000 0.487 49 F N 1.135 121.162 119.950 0.128 0.000 2.146 49 F HA -0.092 4.475 4.527 0.066 0.000 0.298 49 F C 1.031 176.784 175.800 -0.077 0.000 1.096 49 F CA 1.038 59.080 58.000 0.072 0.000 1.275 49 F CB 0.208 39.332 39.000 0.207 0.000 1.008 49 F HN 0.470 nan 8.300 nan 0.000 0.480 50 N N -0.355 118.447 118.700 0.170 0.000 3.049 50 N HA 0.469 5.251 4.740 0.070 0.000 0.241 50 N C -1.833 173.687 175.510 0.017 0.000 1.323 50 N CA -0.013 53.066 53.050 0.049 0.000 0.824 50 N CB 0.377 38.895 38.487 0.051 0.000 1.557 50 N HN 0.078 nan 8.380 nan 0.000 0.612 51 A N 2.079 124.887 122.820 -0.021 0.000 2.594 51 A HA 0.472 4.834 4.320 0.070 0.000 0.296 51 A C -0.077 177.477 177.584 -0.050 0.000 1.056 51 A CA -0.346 51.632 52.037 -0.099 0.000 0.693 51 A CB 0.736 19.657 19.000 -0.131 0.000 1.278 51 A HN 0.775 nan 8.150 nan 0.000 0.408 52 H N 0.242 119.295 119.070 -0.028 0.000 3.047 52 H HA -0.231 4.367 4.556 0.069 0.000 0.263 52 H C 1.420 176.719 175.328 -0.047 0.000 1.168 52 H CA 2.451 58.474 56.048 -0.042 0.000 1.152 52 H CB -1.300 28.425 29.762 -0.062 0.000 1.278 52 H HN 2.600 nan 8.280 nan 0.000 0.339 53 G N -0.140 108.680 108.800 0.034 0.000 2.157 53 G HA2 -0.214 3.788 3.960 0.070 0.000 0.239 53 G HA3 -0.214 3.788 3.960 0.070 0.000 0.239 53 G C -0.309 174.581 174.900 -0.016 0.000 0.982 53 G CA 0.299 45.403 45.100 0.005 0.000 0.650 53 G HN 0.500 nan 8.290 nan 0.000 0.527 54 D N 0.555 120.943 120.400 -0.020 0.000 2.362 54 D HA 0.686 5.368 4.640 0.070 0.000 0.247 54 D C 0.122 176.367 176.300 -0.091 0.000 1.050 54 D CA 0.525 54.489 54.000 -0.060 0.000 0.839 54 D CB 1.873 42.634 40.800 -0.065 0.000 1.283 54 D HN 0.663 nan 8.370 nan 0.000 0.477 55 A N 2.131 124.868 122.820 -0.138 0.000 2.365 55 A HA 0.438 4.800 4.320 0.070 0.000 0.318 55 A C 0.293 177.650 177.584 -0.377 0.000 1.091 55 A CA -0.699 51.223 52.037 -0.192 0.000 0.763 55 A CB 0.706 19.628 19.000 -0.130 0.000 1.248 55 A HN 0.604 nan 8.150 nan 0.000 0.442 56 N N 0.417 118.700 118.700 -0.694 0.000 2.707 56 N HA -0.162 4.620 4.740 0.070 0.000 0.253 56 N C -0.167 174.713 175.510 -1.050 0.000 0.998 56 N CA 1.764 53.888 53.050 -1.542 0.000 0.751 56 N CB -0.796 37.146 38.487 -0.908 0.000 0.920 56 N HN 0.954 nan 8.380 nan 0.000 0.539 57 T N -0.590 113.599 114.554 -0.609 0.000 2.916 57 T HA 0.616 5.008 4.350 0.070 0.000 0.298 57 T C -0.234 174.429 174.700 -0.062 0.000 1.031 57 T CA -0.706 61.278 62.100 -0.194 0.000 0.993 57 T CB 1.347 70.107 68.868 -0.180 0.000 1.045 57 T HN 0.148 nan 8.240 nan 0.000 0.454 58 I N 4.468 125.012 120.570 -0.043 0.000 2.342 58 I HA 0.434 4.646 4.170 0.070 0.000 0.291 58 I C -0.343 175.614 176.117 -0.266 0.000 1.010 58 I CA -0.881 60.289 61.300 -0.216 0.000 1.308 58 I CB 1.652 39.515 38.000 -0.229 0.000 1.400 58 I HN 0.338 nan 8.210 nan 0.000 0.488 59 V N 6.292 126.014 119.914 -0.320 0.000 2.384 59 V HA 0.320 4.482 4.120 0.070 0.000 0.287 59 V C -0.123 175.818 176.094 -0.255 0.000 1.020 59 V CA -0.443 61.714 62.300 -0.238 0.000 0.850 59 V CB 1.448 33.151 31.823 -0.201 0.000 0.987 59 V HN 0.824 nan 8.190 nan 0.000 0.436 60 C N 4.628 123.839 119.300 -0.147 0.000 2.470 60 C HA 0.823 5.325 4.460 0.070 0.000 0.341 60 C C 0.251 175.215 174.990 -0.044 0.000 1.190 60 C CA -0.395 58.510 59.018 -0.189 0.000 1.904 60 C CB 1.589 29.192 27.740 -0.228 0.000 2.354 60 C HN 0.968 nan 8.230 nan 0.000 0.509 61 N N -0.471 118.157 118.700 -0.120 0.000 3.355 61 N HA 0.438 5.220 4.740 0.070 0.000 0.238 61 N C -1.487 174.238 175.510 0.359 0.000 1.466 61 N CA -0.138 53.074 53.050 0.270 0.000 0.882 61 N CB 1.895 40.503 38.487 0.201 0.000 1.406 61 N HN 0.839 nan 8.380 nan 0.000 0.500 62 S N -0.321 115.684 115.700 0.508 0.000 2.599 62 S HA 0.710 5.223 4.470 0.070 0.000 0.287 62 S C -0.986 173.798 174.600 0.307 0.000 1.105 62 S CA -0.778 57.664 58.200 0.404 0.000 0.899 62 S CB 2.634 66.074 63.200 0.400 0.000 1.100 62 S HN 0.601 nan 8.310 nan 0.000 0.482 63 K N 0.736 121.206 120.400 0.117 0.000 2.426 63 K HA 0.376 4.738 4.320 0.070 0.000 0.254 63 K C -2.027 174.518 176.600 -0.091 0.000 0.936 63 K CA -0.405 55.813 56.287 -0.114 0.000 0.801 63 K CB 1.540 33.761 32.500 -0.465 0.000 1.139 63 K HN 0.713 nan 8.250 nan 0.000 0.424 64 D N 3.805 124.148 120.400 -0.094 0.000 2.425 64 D HA 0.116 4.798 4.640 0.070 0.000 0.240 64 D C -0.666 175.572 176.300 -0.104 0.000 1.080 64 D CA 0.148 54.107 54.000 -0.068 0.000 0.836 64 D CB 1.139 41.925 40.800 -0.024 0.000 1.125 64 D HN 0.810 nan 8.370 nan 0.000 0.525 65 D N 3.228 123.565 120.400 -0.106 0.000 2.701 65 D HA -0.220 4.462 4.640 0.070 0.000 0.235 65 D C 1.035 177.248 176.300 -0.146 0.000 1.155 65 D CA 2.063 55.997 54.000 -0.109 0.000 0.649 65 D CB -1.034 39.721 40.800 -0.075 0.000 1.050 65 D HN 0.864 nan 8.370 nan 0.000 0.425 66 G N -1.410 107.260 108.800 -0.218 0.000 2.217 66 G HA2 -0.246 3.756 3.960 0.070 0.000 0.246 66 G HA3 -0.246 3.756 3.960 0.070 0.000 0.246 66 G C 0.388 175.068 174.900 -0.367 0.000 0.990 66 G CA 0.938 45.865 45.100 -0.289 0.000 0.627 66 G HN 1.383 nan 8.290 nan 0.000 0.522 67 T N -1.162 113.230 114.554 -0.270 0.000 2.795 67 T HA 0.556 4.948 4.350 0.070 0.000 0.282 67 T C 0.358 174.946 174.700 -0.186 0.000 0.980 67 T CA -0.489 61.483 62.100 -0.214 0.000 1.012 67 T CB 1.053 69.876 68.868 -0.075 0.000 0.936 67 T HN 0.373 nan 8.240 nan 0.000 0.457 68 W N 2.194 123.475 121.300 -0.033 0.000 2.112 68 W HA 0.493 5.193 4.660 0.066 0.000 0.349 68 W C 1.232 177.751 176.519 0.000 0.000 1.289 68 W CA -0.169 57.158 57.345 -0.030 0.000 1.256 68 W CB 0.457 29.882 29.460 -0.058 0.000 1.148 68 W HN 1.103 nan 8.180 nan 0.000 0.590 69 G N 0.086 109.090 108.800 0.340 0.000 2.736 69 G HA2 0.429 4.431 3.960 0.070 0.000 0.229 69 G HA3 0.429 4.431 3.960 0.070 0.000 0.229 69 G C -0.899 174.107 174.900 0.177 0.000 1.380 69 G CA -0.756 44.471 45.100 0.212 0.000 1.040 69 G HN 0.282 nan 8.290 nan 0.000 0.568 70 T N 1.226 115.859 114.554 0.133 0.000 2.832 70 T HA 0.284 4.676 4.350 0.070 0.000 0.296 70 T C 0.041 174.813 174.700 0.120 0.000 0.968 70 T CA 0.147 62.302 62.100 0.092 0.000 1.107 70 T CB 1.039 69.940 68.868 0.055 0.000 0.916 70 T HN 0.365 nan 8.240 nan 0.000 0.517 71 E N 2.179 122.418 120.200 0.066 0.000 2.338 71 E HA 0.166 4.558 4.350 0.070 0.000 0.272 71 E C -0.056 176.589 176.600 0.076 0.000 1.029 71 E CA -0.230 56.206 56.400 0.060 0.000 0.872 71 E CB 0.813 30.493 29.700 -0.033 0.000 1.015 71 E HN 0.476 nan 8.360 nan 0.000 0.417 72 Q N 3.657 123.536 119.800 0.131 0.000 2.325 72 Q HA 0.272 4.654 4.340 0.070 0.000 0.270 72 Q C -1.136 174.876 176.000 0.020 0.000 1.020 72 Q CA -0.731 55.138 55.803 0.110 0.000 0.785 72 Q CB 0.987 29.876 28.738 0.252 0.000 1.259 72 Q HN 0.410 nan 8.270 nan 0.000 0.452 73 R N 2.630 123.102 120.500 -0.047 0.000 2.460 73 R HA 0.442 4.824 4.340 0.070 0.000 0.303 73 R C -0.793 175.404 176.300 -0.171 0.000 0.968 73 R CA -0.876 55.155 56.100 -0.114 0.000 0.889 73 R CB 1.491 31.731 30.300 -0.100 0.000 1.123 73 R HN 0.538 nan 8.270 nan 0.000 0.455 74 E N 1.169 121.217 120.200 -0.253 0.000 2.187 74 E HA 0.099 4.491 4.350 0.070 0.000 0.268 74 E C 0.341 176.832 176.600 -0.182 0.000 0.896 74 E CA -0.416 55.793 56.400 -0.319 0.000 0.766 74 E CB 2.315 31.602 29.700 -0.688 0.000 1.142 74 E HN 0.527 nan 8.360 nan 0.000 0.408 75 T N 1.388 115.859 114.554 -0.137 0.000 2.857 75 T HA 0.003 4.395 4.350 0.070 0.000 0.266 75 T C 0.800 175.497 174.700 -0.006 0.000 1.048 75 T CA 0.932 62.988 62.100 -0.074 0.000 1.139 75 T CB 0.065 68.891 68.868 -0.070 0.000 0.874 75 T HN 0.542 nan 8.240 nan 0.000 0.455 76 A N 0.759 123.569 122.820 -0.016 0.000 2.546 76 A HA 0.417 4.779 4.320 0.070 0.000 0.243 76 A C -0.375 177.332 177.584 0.205 0.000 1.063 76 A CA 0.168 52.263 52.037 0.097 0.000 0.757 76 A CB -0.497 18.555 19.000 0.086 0.000 0.991 76 A HN 0.607 nan 8.150 nan 0.000 0.503 77 F N 4.921 124.866 119.950 -0.009 0.000 2.946 77 F HA 0.357 4.928 4.527 0.073 0.000 0.375 77 F C -2.182 173.509 175.800 -0.182 0.000 1.320 77 F CA -1.307 56.650 58.000 -0.071 0.000 1.181 77 F CB 1.917 40.886 39.000 -0.050 0.000 2.051 77 F HN 0.469 nan 8.300 nan 0.000 0.622 78 P HA 0.203 nan 4.420 nan 0.000 0.220 78 P C -1.036 175.769 177.300 -0.826 0.000 1.778 78 P CA 0.402 63.166 63.100 -0.560 0.000 0.912 78 P CB -0.571 30.810 31.700 -0.533 0.000 1.861 79 F N -0.124 119.674 119.950 -0.254 0.000 2.563 79 F HA 0.494 5.064 4.527 0.072 0.000 0.316 79 F C 0.544 176.527 175.800 0.305 0.000 1.076 79 F CA -0.884 57.052 58.000 -0.106 0.000 0.921 79 F CB 2.482 41.192 39.000 -0.484 0.000 1.209 79 F HN -0.150 nan 8.300 nan 0.000 0.462 80 Q N 2.267 122.417 119.800 0.583 0.000 2.331 80 Q HA 0.398 4.780 4.340 0.070 0.000 0.272 80 Q C -2.745 173.427 176.000 0.287 0.000 1.062 80 Q CA -2.264 53.808 55.803 0.449 0.000 0.806 80 Q CB 2.864 31.750 28.738 0.245 0.000 1.312 80 Q HN 0.212 nan 8.270 nan 0.000 0.431 81 P HA 0.003 nan 4.420 nan 0.000 0.270 81 P C 0.304 177.587 177.300 -0.029 0.000 1.223 81 P CA 0.556 63.578 63.100 -0.131 0.000 0.785 81 P CB 0.412 31.996 31.700 -0.194 0.000 0.923 82 G N 0.443 109.210 108.800 -0.055 0.000 2.341 82 G HA2 -0.146 3.856 3.960 0.070 0.000 0.292 82 G HA3 -0.146 3.856 3.960 0.070 0.000 0.292 82 G C 0.135 175.038 174.900 0.004 0.000 1.021 82 G CA 0.571 45.655 45.100 -0.027 0.000 0.905 82 G HN 0.820 nan 8.290 nan 0.000 0.508 83 S N -1.541 114.175 115.700 0.028 0.000 2.697 83 S HA 0.835 5.347 4.470 0.070 0.000 0.289 83 S C -0.406 174.225 174.600 0.052 0.000 1.149 83 S CA -1.194 57.035 58.200 0.048 0.000 0.850 83 S CB 2.397 65.649 63.200 0.086 0.000 1.151 83 S HN 0.561 nan 8.310 nan 0.000 0.491 84 I N 1.914 122.515 120.570 0.051 0.000 2.441 84 I HA 0.575 4.787 4.170 0.070 0.000 0.295 84 I C 0.128 176.305 176.117 0.100 0.000 0.994 84 I CA -0.284 61.047 61.300 0.051 0.000 1.144 84 I CB 2.080 40.085 38.000 0.010 0.000 1.314 84 I HN 1.054 nan 8.210 nan 0.000 0.445 85 T N 1.983 116.628 114.554 0.153 0.000 2.778 85 T HA 0.693 5.086 4.350 0.070 0.000 0.293 85 T C -1.039 173.773 174.700 0.187 0.000 1.144 85 T CA -0.854 61.358 62.100 0.187 0.000 1.010 85 T CB 2.463 71.525 68.868 0.323 0.000 1.325 85 T HN 0.714 nan 8.240 nan 0.000 0.515 86 E N -0.451 119.847 120.200 0.163 0.000 2.412 86 E HA 0.691 5.083 4.350 0.070 0.000 0.279 86 E C -1.620 175.031 176.600 0.085 0.000 0.984 86 E CA -1.099 55.371 56.400 0.117 0.000 0.788 86 E CB 2.146 31.879 29.700 0.055 0.000 1.277 86 E HN 0.507 nan 8.360 nan 0.000 0.455 90 T N 4.898 119.466 114.554 0.025 0.000 2.907 90 T HA 0.873 5.265 4.350 0.070 0.000 0.290 90 T C -0.992 173.843 174.700 0.225 0.000 1.066 90 T CA -0.695 61.466 62.100 0.101 0.000 1.012 90 T CB 2.393 71.278 68.868 0.029 0.000 1.184 90 T HN 0.519 nan 8.240 nan 0.000 0.522 91 F N -0.266 119.689 119.950 0.008 0.000 2.741 91 F HA 0.729 5.297 4.527 0.070 0.000 0.311 91 F C -2.123 173.694 175.800 0.028 0.000 1.149 91 F CA -0.955 57.060 58.000 0.025 0.000 0.930 91 F CB 1.618 40.644 39.000 0.042 0.000 1.312 91 F HN 0.686 nan 8.300 nan 0.000 0.450 92 D N 1.083 121.409 120.400 -0.123 0.000 2.671 92 D HA 0.143 4.825 4.640 0.070 0.000 0.273 92 D C -0.241 176.093 176.300 0.056 0.000 1.264 92 D CA -0.538 53.325 54.000 -0.228 0.000 0.788 92 D CB 1.422 42.136 40.800 -0.143 0.000 1.324 92 D HN 0.582 nan 8.370 nan 0.000 0.424 93 Q N 0.431 120.248 119.800 0.029 0.000 2.118 93 Q HA -0.171 4.211 4.340 0.070 0.000 0.211 93 Q C 2.116 178.168 176.000 0.087 0.000 0.998 93 Q CA 3.198 59.051 55.803 0.084 0.000 0.872 93 Q CB -0.781 27.981 28.738 0.041 0.000 0.925 93 Q HN 0.624 nan 8.270 nan 0.000 0.414 94 A N 0.746 123.600 122.820 0.057 0.000 1.836 94 A HA -0.114 4.248 4.320 0.070 0.000 0.215 94 A C 0.442 178.069 177.584 0.073 0.000 1.214 94 A CA 1.900 53.967 52.037 0.050 0.000 0.636 94 A CB -0.527 18.493 19.000 0.034 0.000 0.847 94 A HN 0.546 nan 8.150 nan 0.000 0.451 95 D N -4.192 116.269 120.400 0.101 0.000 2.713 95 D HA 0.539 5.221 4.640 0.070 0.000 0.306 95 D C -1.224 175.190 176.300 0.191 0.000 1.299 95 D CA -0.831 53.250 54.000 0.136 0.000 0.823 95 D CB 0.179 41.035 40.800 0.094 0.000 1.353 95 D HN 0.133 nan 8.370 nan 0.000 0.447 96 L N -0.182 121.179 121.223 0.231 0.000 2.360 96 L HA 0.661 5.043 4.340 0.070 0.000 0.271 96 L C 0.206 177.147 176.870 0.118 0.000 1.057 96 L CA -0.151 54.817 54.840 0.214 0.000 0.803 96 L CB 1.566 43.752 42.059 0.212 0.000 1.207 96 L HN 0.457 nan 8.230 nan 0.000 0.445 97 T N 2.461 117.038 114.554 0.037 0.000 2.864 97 T HA 0.574 4.966 4.350 0.070 0.000 0.310 97 T C -0.284 174.300 174.700 -0.193 0.000 1.040 97 T CA -0.278 61.781 62.100 -0.068 0.000 0.977 97 T CB 0.325 69.173 68.868 -0.034 0.000 0.976 97 T HN 0.113 nan 8.240 nan 0.000 0.459 98 I N 3.062 123.375 120.570 -0.428 0.000 2.371 98 I HA 0.334 4.546 4.170 0.070 0.000 0.290 98 I C 0.470 176.314 176.117 -0.454 0.000 1.028 98 I CA -0.196 60.773 61.300 -0.550 0.000 1.345 98 I CB 0.802 38.278 38.000 -0.874 0.000 1.407 98 I HN 0.365 nan 8.210 nan 0.000 0.501 99 K N 6.993 127.235 120.400 -0.264 0.000 2.449 99 K HA 0.534 4.896 4.320 0.070 0.000 0.257 99 K C -0.959 175.584 176.600 -0.096 0.000 0.989 99 K CA -0.491 55.712 56.287 -0.141 0.000 0.916 99 K CB 0.675 33.115 32.500 -0.099 0.000 1.136 99 K HN 0.532 nan 8.250 nan 0.000 0.439 100 L N 5.895 127.098 121.223 -0.034 0.000 2.436 100 L HA 0.230 4.612 4.340 0.070 0.000 0.265 100 L C -1.020 175.784 176.870 -0.111 0.000 1.168 100 L CA -1.658 53.157 54.840 -0.040 0.000 0.815 100 L CB 0.620 42.658 42.059 -0.035 0.000 1.109 100 L HN 0.607 nan 8.230 nan 0.000 0.462 101 P HA -0.190 nan 4.420 nan 0.000 0.221 101 P C 0.511 177.721 177.300 -0.149 0.000 1.145 101 P CA 1.219 64.260 63.100 -0.099 0.000 0.795 101 P CB -0.003 31.667 31.700 -0.051 0.000 0.775 102 D N -1.251 118.999 120.400 -0.250 0.000 2.324 102 D HA 0.061 4.744 4.640 0.070 0.000 0.235 102 D C 1.427 177.556 176.300 -0.284 0.000 1.095 102 D CA 0.623 54.460 54.000 -0.272 0.000 0.871 102 D CB -0.337 40.251 40.800 -0.353 0.000 0.906 102 D HN 0.286 nan 8.370 nan 0.000 0.522 103 G N 0.904 109.569 108.800 -0.225 0.000 2.850 103 G HA2 -0.261 3.741 3.960 0.070 0.000 0.207 103 G HA3 -0.261 3.741 3.960 0.070 0.000 0.207 103 G C 0.259 175.108 174.900 -0.086 0.000 1.302 103 G CA 0.045 45.060 45.100 -0.142 0.000 0.832 103 G HN 0.765 nan 8.290 nan 0.000 0.543 104 H N 2.535 121.606 119.070 0.002 0.000 2.615 104 H HA 0.724 5.322 4.556 0.070 0.000 0.363 104 H C 0.258 175.611 175.328 0.041 0.000 1.148 104 H CA -0.017 56.047 56.048 0.028 0.000 1.401 104 H CB 0.639 30.430 29.762 0.049 0.000 1.461 104 H HN 0.823 nan 8.280 nan 0.000 0.588 105 E N 1.852 122.207 120.200 0.258 0.000 2.343 105 E HA 0.511 4.903 4.350 0.070 0.000 0.270 105 E C -1.338 175.354 176.600 0.154 0.000 0.895 105 E CA -1.101 55.367 56.400 0.114 0.000 0.767 105 E CB 2.191 31.885 29.700 -0.010 0.000 1.248 105 E HN 0.577 nan 8.360 nan 0.000 0.440 106 F N -1.030 118.981 119.950 0.101 0.000 2.640 106 F HA 0.705 5.275 4.527 0.071 0.000 0.324 106 F C -0.823 175.045 175.800 0.113 0.000 1.077 106 F CA -1.273 56.778 58.000 0.086 0.000 0.965 106 F CB 1.501 40.551 39.000 0.084 0.000 1.351 106 F HN 0.225 nan 8.300 nan 0.000 0.487 107 K N 0.895 121.501 120.400 0.343 0.000 2.267 107 K HA 0.601 4.963 4.320 0.070 0.000 0.246 107 K C -2.121 174.734 176.600 0.425 0.000 0.954 107 K CA -0.750 55.689 56.287 0.254 0.000 0.824 107 K CB 2.764 35.354 32.500 0.150 0.000 1.167 107 K HN 0.723 nan 8.250 nan 0.000 0.431 108 F N 3.862 123.926 119.950 0.188 0.000 2.562 108 F HA 0.313 4.884 4.527 0.074 0.000 0.319 108 F C -2.415 173.465 175.800 0.133 0.000 1.154 108 F CA -2.185 55.931 58.000 0.192 0.000 0.931 108 F CB 1.645 40.788 39.000 0.238 0.000 1.198 108 F HN 0.310 nan 8.300 nan 0.000 0.444 109 P HA -0.043 nan 4.420 nan 0.000 0.265 109 P C -0.661 176.563 177.300 -0.127 0.000 1.193 109 P CA 0.057 63.031 63.100 -0.211 0.000 0.765 109 P CB 0.705 32.248 31.700 -0.262 0.000 0.823 110 N N 3.460 122.183 118.700 0.038 0.000 3.103 110 N HA 0.007 4.789 4.740 0.070 0.000 0.305 110 N C 1.265 176.812 175.510 0.062 0.000 1.232 110 N CA -0.028 53.087 53.050 0.109 0.000 1.190 110 N CB -0.504 38.078 38.487 0.158 0.000 1.461 110 N HN 0.237 nan 8.380 nan 0.000 0.538 111 R N 0.148 120.665 120.500 0.027 0.000 2.112 111 R HA -0.171 4.212 4.340 0.070 0.000 0.242 111 R C 1.151 177.479 176.300 0.046 0.000 1.137 111 R CA 1.314 57.427 56.100 0.021 0.000 0.944 111 R CB -0.268 30.044 30.300 0.021 0.000 0.857 111 R HN 0.269 nan 8.270 nan 0.000 0.435 112 L N 1.044 122.308 121.223 0.069 0.000 2.549 112 L HA -0.066 4.316 4.340 0.070 0.000 0.230 112 L C 0.226 177.127 176.870 0.051 0.000 1.162 112 L CA 1.114 55.986 54.840 0.054 0.000 0.834 112 L CB -1.333 40.758 42.059 0.054 0.000 0.947 112 L HN 0.346 nan 8.230 nan 0.000 0.452 113 N N -0.084 118.654 118.700 0.063 0.000 2.727 113 N HA -0.221 4.561 4.740 0.070 0.000 0.249 113 N C 0.175 175.734 175.510 0.082 0.000 1.048 113 N CA 0.253 53.346 53.050 0.071 0.000 0.714 113 N CB -0.469 38.049 38.487 0.051 0.000 0.959 113 N HN 0.476 nan 8.380 nan 0.000 0.544 114 M N -1.576 118.076 119.600 0.086 0.000 2.342 114 M HA 0.398 4.920 4.480 0.070 0.000 0.332 114 M C 0.419 176.821 176.300 0.170 0.000 1.166 114 M CA -0.100 55.251 55.300 0.085 0.000 1.086 114 M CB 1.486 34.107 32.600 0.035 0.000 1.541 114 M HN -0.161 nan 8.290 nan 0.000 0.462 115 E N 1.402 121.711 120.200 0.182 0.000 2.585 115 E HA 0.564 4.956 4.350 0.070 0.000 0.206 115 E C -1.323 175.497 176.600 0.366 0.000 1.007 115 E CA -0.080 56.499 56.400 0.299 0.000 1.028 115 E CB 0.805 30.606 29.700 0.168 0.000 1.087 115 E HN 0.760 nan 8.360 nan 0.000 0.455 116 A N 0.431 123.402 122.820 0.252 0.000 2.508 116 A HA 0.367 4.729 4.320 0.070 0.000 0.297 116 A C -1.232 176.350 177.584 -0.004 0.000 1.036 116 A CA -0.751 51.409 52.037 0.204 0.000 0.957 116 A CB 0.086 19.176 19.000 0.149 0.000 1.428 116 A HN 0.094 nan 8.150 nan 0.000 0.393 117 I N 1.781 122.270 120.570 -0.134 0.000 2.529 117 I HA 0.249 4.461 4.170 0.070 0.000 0.284 117 I C 1.090 177.221 176.117 0.024 0.000 1.082 117 I CA 0.620 61.842 61.300 -0.130 0.000 1.406 117 I CB 0.757 38.639 38.000 -0.196 0.000 1.405 117 I HN 0.786 nan 8.210 nan 0.000 0.548 118 N N 2.808 121.546 118.700 0.064 0.000 2.129 118 N HA 0.092 4.875 4.740 0.070 0.000 0.222 118 N C -0.970 174.641 175.510 0.168 0.000 1.303 118 N CA -0.276 52.833 53.050 0.099 0.000 0.897 118 N CB 0.823 39.359 38.487 0.081 0.000 1.093 118 N HN 0.528 nan 8.380 nan 0.000 0.501 119 Y N 1.585 121.896 120.300 0.019 0.000 2.485 119 Y HA 0.649 5.258 4.550 0.098 0.000 0.345 119 Y C -1.290 174.635 175.900 0.043 0.000 0.998 119 Y CA -0.895 57.224 58.100 0.031 0.000 1.059 119 Y CB 1.288 39.760 38.460 0.019 0.000 1.234 119 Y HN -0.244 nan 8.280 nan 0.000 0.461 120 M N 4.898 124.112 119.600 -0.645 0.000 2.421 120 M HA 0.808 5.330 4.480 0.070 0.000 0.287 120 M C -2.228 173.661 176.300 -0.686 0.000 1.183 120 M CA -0.557 54.452 55.300 -0.485 0.000 0.916 120 M CB 2.106 34.606 32.600 -0.167 0.000 1.701 120 M HN 0.877 nan 8.290 nan 0.000 0.470 121 A N 2.857 125.443 122.820 -0.390 0.000 2.488 121 A HA 0.892 5.254 4.320 0.070 0.000 0.295 121 A C -1.577 176.011 177.584 0.006 0.000 1.045 121 A CA -0.398 51.517 52.037 -0.203 0.000 0.703 121 A CB 1.468 20.377 19.000 -0.151 0.000 1.271 121 A HN 1.069 nan 8.150 nan 0.000 0.400 122 A N 1.607 124.466 122.820 0.066 0.000 2.325 122 A HA 0.854 5.216 4.320 0.070 0.000 0.333 122 A C -0.636 177.055 177.584 0.179 0.000 1.155 122 A CA -0.287 51.853 52.037 0.171 0.000 0.814 122 A CB 1.092 20.225 19.000 0.222 0.000 1.206 122 A HN 0.871 nan 8.150 nan 0.000 0.482 123 D N -0.837 119.702 120.400 0.231 0.000 2.615 123 D HA 0.612 5.294 4.640 0.070 0.000 0.267 123 D C 0.273 176.724 176.300 0.250 0.000 1.236 123 D CA 1.066 55.190 54.000 0.205 0.000 0.839 123 D CB 1.747 42.662 40.800 0.191 0.000 1.380 123 D HN 1.633 nan 8.370 nan 0.000 0.433 124 G N 0.885 109.807 108.800 0.204 0.000 2.568 124 G HA2 -0.155 3.847 3.960 0.070 0.000 0.222 124 G HA3 -0.155 3.847 3.960 0.070 0.000 0.222 124 G C -0.784 174.243 174.900 0.212 0.000 1.321 124 G CA -0.032 45.199 45.100 0.218 0.000 0.893 124 G HN 0.545 nan 8.290 nan 0.000 0.569 125 D N 0.699 121.241 120.400 0.237 0.000 3.057 125 D HA 0.446 5.128 4.640 0.070 0.000 0.246 125 D C -0.523 175.879 176.300 0.170 0.000 1.238 125 D CA 0.536 54.627 54.000 0.151 0.000 0.949 125 D CB 0.009 40.862 40.800 0.087 0.000 1.086 125 D HN 0.323 nan 8.370 nan 0.000 0.487 126 F N 1.290 121.210 119.950 -0.050 0.000 2.617 126 F HA 0.257 4.822 4.527 0.064 0.000 0.325 126 F C -0.781 174.947 175.800 -0.120 0.000 1.179 126 F CA -1.073 56.803 58.000 -0.207 0.000 0.965 126 F CB 1.562 40.339 39.000 -0.371 0.000 1.232 126 F HN -0.305 nan 8.300 nan 0.000 0.461 127 K N 8.142 128.180 120.400 -0.602 0.000 2.316 127 K HA 0.492 4.854 4.320 0.070 0.000 0.267 127 K C -0.591 175.577 176.600 -0.720 0.000 1.025 127 K CA -0.500 55.497 56.287 -0.484 0.000 0.896 127 K CB 0.722 33.058 32.500 -0.273 0.000 1.124 127 K HN 0.739 nan 8.250 nan 0.000 0.451 128 I N 4.834 125.049 120.570 -0.591 0.000 2.648 128 I HA -0.002 4.210 4.170 0.070 0.000 0.284 128 I C 0.499 176.450 176.117 -0.276 0.000 1.153 128 I CA 0.271 61.292 61.300 -0.465 0.000 1.426 128 I CB 0.437 38.306 38.000 -0.219 0.000 1.381 128 I HN 0.476 nan 8.210 nan 0.000 0.571 132 A N 4.407 127.039 122.820 -0.313 0.000 2.413 132 A HA 1.018 5.380 4.320 0.070 0.000 0.307 132 A C -1.441 175.867 177.584 -0.461 0.000 1.087 132 A CA -0.453 51.449 52.037 -0.225 0.000 0.750 132 A CB 1.503 20.453 19.000 -0.083 0.000 1.296 132 A HN 0.755 nan 8.150 nan 0.000 0.423 133 F N 1.413 121.368 119.950 0.008 0.000 2.564 133 F HA 0.323 4.839 4.527 -0.019 0.000 0.368 133 F C 0.611 176.418 175.800 0.012 0.000 1.127 133 F CA -0.293 57.715 58.000 0.014 0.000 1.170 133 F CB 1.180 40.191 39.000 0.017 0.000 1.397 133 F HN 0.742 nan 8.300 nan 0.000 0.493 134 E N 0.000 120.266 120.200 0.110 0.000 2.725 134 E HA 0.000 4.392 4.350 0.070 0.000 0.291 134 E CA 0.000 56.445 56.400 0.076 0.000 0.976 134 E CB 0.000 29.721 29.700 0.035 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440