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 3crf_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSFLPNSEQQ KSVDIVFSSP QDLTVSLIPV SGLKAGKNAP SAKIAKLVVN DATA SEQUENCE STTLKEFGVR GISNNVVDST GTAWRVAGKN TGKEIGVGLS SDSLRRSDST DATA SEQUENCE EKWNGVNWMT FNSNDTLDIV LTGPAQNVTA DTYPITLDVV GYQP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.859 174.900 -0.068 0.000 0.946 1 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 2 S N -1.154 114.473 115.700 -0.123 0.000 2.556 2 S HA 0.789 5.259 4.470 0.000 0.000 0.271 2 S C -1.335 173.164 174.600 -0.170 0.000 1.135 2 S CA -0.849 57.318 58.200 -0.056 0.000 0.858 2 S CB 1.764 64.972 63.200 0.012 0.000 1.114 2 S HN 0.617 nan 8.310 nan 0.000 0.468 3 F N 0.763 120.713 119.950 0.000 0.000 2.375 3 F HA 0.540 5.067 4.527 0.000 0.000 0.333 3 F C -0.023 175.777 175.800 0.000 0.000 1.104 3 F CA -0.837 57.163 58.000 0.000 0.000 1.149 3 F CB 0.914 39.914 39.000 0.000 0.000 1.190 3 F HN 0.387 nan 8.300 nan 0.000 0.533 4 L N 5.931 127.251 121.223 0.161 0.000 2.287 4 L HA 0.306 4.646 4.340 0.000 0.000 0.280 4 L C -1.434 175.497 176.870 0.101 0.000 1.055 4 L CA -1.291 53.606 54.840 0.095 0.000 0.863 4 L CB 0.746 42.833 42.059 0.047 0.000 1.245 4 L HN 0.376 nan 8.230 nan 0.000 0.432 5 P HA -0.155 nan 4.420 nan 0.000 0.216 5 P C 0.631 177.955 177.300 0.041 0.000 1.150 5 P CA 1.250 64.386 63.100 0.059 0.000 0.837 5 P CB 0.290 32.014 31.700 0.040 0.000 0.786 6 N N -0.052 118.670 118.700 0.036 0.000 2.512 6 N HA -0.063 4.677 4.740 0.000 0.000 0.183 6 N C 1.608 177.134 175.510 0.026 0.000 1.073 6 N CA 1.203 54.268 53.050 0.026 0.000 0.911 6 N CB -0.426 38.073 38.487 0.020 0.000 0.964 6 N HN 0.321 nan 8.380 nan 0.000 0.447 7 S N -0.681 115.040 115.700 0.035 0.000 2.575 7 S HA 0.055 4.525 4.470 0.000 0.000 0.215 7 S C 0.585 175.207 174.600 0.037 0.000 0.966 7 S CA -0.422 57.797 58.200 0.033 0.000 0.911 7 S CB 0.274 63.495 63.200 0.035 0.000 0.780 7 S HN 0.205 nan 8.310 nan 0.000 0.514 8 E N 1.318 121.542 120.200 0.040 0.000 2.384 8 E HA 0.148 4.498 4.350 0.000 0.000 0.266 8 E C -0.573 176.041 176.600 0.023 0.000 1.012 8 E CA 0.226 56.648 56.400 0.036 0.000 0.901 8 E CB 0.392 30.109 29.700 0.028 0.000 0.967 8 E HN 0.487 nan 8.360 nan 0.000 0.435 9 Q N 2.682 122.495 119.800 0.022 0.000 2.345 9 Q HA 0.208 4.548 4.340 0.000 0.000 0.275 9 Q C -1.321 174.687 176.000 0.013 0.000 1.063 9 Q CA -0.677 55.135 55.803 0.015 0.000 0.819 9 Q CB 2.426 31.173 28.738 0.015 0.000 1.356 9 Q HN 0.508 nan 8.270 nan 0.000 0.418 10 Q N 1.910 121.715 119.800 0.009 0.000 2.282 10 Q HA 0.481 4.821 4.340 0.000 0.000 0.260 10 Q C -1.494 174.510 176.000 0.007 0.000 0.964 10 Q CA -0.447 55.361 55.803 0.007 0.000 0.880 10 Q CB 1.419 30.160 28.738 0.005 0.000 1.286 10 Q HN 0.338 nan 8.270 nan 0.000 0.445 11 K N 1.005 121.410 120.400 0.007 0.000 2.427 11 K HA 0.520 4.840 4.320 0.000 0.000 0.252 11 K C -1.722 174.882 176.600 0.006 0.000 0.931 11 K CA -0.338 55.953 56.287 0.006 0.000 0.793 11 K CB 2.083 34.587 32.500 0.007 0.000 1.211 11 K HN 0.533 nan 8.250 nan 0.000 0.426 12 S N 1.511 117.214 115.700 0.005 0.000 2.536 12 S HA 0.727 5.197 4.470 0.000 0.000 0.287 12 S C -1.331 173.272 174.600 0.004 0.000 1.101 12 S CA -0.794 57.410 58.200 0.006 0.000 0.950 12 S CB 1.575 64.779 63.200 0.006 0.000 1.056 12 S HN 0.489 nan 8.310 nan 0.000 0.481 13 V N -0.754 119.163 119.914 0.006 0.000 3.159 13 V HA 0.745 4.865 4.120 0.000 0.000 0.308 13 V C -1.738 174.360 176.094 0.006 0.000 1.190 13 V CA -1.100 61.201 62.300 0.002 0.000 1.037 13 V CB 2.076 33.897 31.823 -0.003 0.000 1.060 13 V HN 0.609 nan 8.190 nan 0.000 0.437 14 D N 2.007 122.408 120.400 0.002 0.000 2.168 14 D HA 0.675 5.315 4.640 0.000 0.000 0.246 14 D C -0.522 175.777 176.300 -0.002 0.000 1.050 14 D CA -0.138 53.867 54.000 0.008 0.000 0.857 14 D CB 1.543 42.346 40.800 0.006 0.000 1.169 14 D HN 0.551 nan 8.370 nan 0.000 0.453 15 I N 2.059 122.643 120.570 0.022 0.000 2.412 15 I HA 0.383 4.553 4.170 0.000 0.000 0.296 15 I C -0.155 175.953 176.117 -0.015 0.000 0.987 15 I CA -0.917 60.370 61.300 -0.022 0.000 1.180 15 I CB 1.364 39.398 38.000 0.056 0.000 1.340 15 I HN 0.032 nan 8.210 nan 0.000 0.455 16 V N 6.185 125.987 119.914 -0.185 0.000 2.531 16 V HA 0.436 4.556 4.120 0.000 0.000 0.301 16 V C -0.797 175.154 176.094 -0.239 0.000 1.034 16 V CA -0.559 61.688 62.300 -0.087 0.000 0.865 16 V CB 1.721 33.503 31.823 -0.068 0.000 0.995 16 V HN 0.369 nan 8.190 nan 0.000 0.424 17 F N 3.249 123.183 119.950 -0.027 0.000 2.402 17 F HA 0.774 5.301 4.527 0.000 0.000 0.355 17 F C 0.457 176.234 175.800 -0.039 0.000 1.123 17 F CA -0.075 57.904 58.000 -0.034 0.000 1.021 17 F CB 1.899 40.877 39.000 -0.036 0.000 1.160 17 F HN 0.539 nan 8.300 nan 0.000 0.451 18 S N 1.118 116.857 115.700 0.066 0.000 2.611 18 S HA 0.446 4.916 4.470 0.000 0.000 0.268 18 S C -0.258 174.339 174.600 -0.006 0.000 1.156 18 S CA -0.604 57.610 58.200 0.023 0.000 0.817 18 S CB 1.386 64.588 63.200 0.002 0.000 1.122 18 S HN 0.295 nan 8.310 nan 0.000 0.466 19 S N 1.509 117.201 115.700 -0.014 0.000 2.572 19 S HA 0.323 4.793 4.470 0.000 0.000 0.228 19 S C -2.576 172.013 174.600 -0.019 0.000 0.963 19 S CA -0.515 57.679 58.200 -0.010 0.000 0.939 19 S CB -0.276 62.918 63.200 -0.010 0.000 0.804 19 S HN 0.562 nan 8.310 nan 0.000 0.480 20 P HA -0.002 nan 4.420 nan 0.000 0.253 20 P C 0.346 177.619 177.300 -0.046 0.000 1.159 20 P CA 0.758 63.825 63.100 -0.054 0.000 0.779 20 P CB 0.390 32.034 31.700 -0.093 0.000 0.745 21 Q N 2.063 121.841 119.800 -0.036 0.000 2.125 21 Q HA 0.147 4.487 4.340 0.000 0.000 0.164 21 Q C 0.199 176.179 176.000 -0.034 0.000 0.559 21 Q CA 0.644 56.426 55.803 -0.034 0.000 0.782 21 Q CB 0.166 28.891 28.738 -0.021 0.000 1.078 21 Q HN 0.535 nan 8.270 nan 0.000 0.431 22 D N 0.086 120.472 120.400 -0.023 0.000 2.592 22 D HA 0.641 5.281 4.640 0.000 0.000 0.263 22 D C -0.725 175.565 176.300 -0.017 0.000 1.132 22 D CA -0.586 53.402 54.000 -0.021 0.000 0.996 22 D CB 1.855 42.645 40.800 -0.017 0.000 1.442 22 D HN 0.034 nan 8.370 nan 0.000 0.486 23 L N -0.817 120.393 121.223 -0.023 0.000 2.568 23 L HA 0.620 4.960 4.340 0.000 0.000 0.257 23 L C -0.005 176.839 176.870 -0.043 0.000 1.024 23 L CA -0.774 54.046 54.840 -0.033 0.000 0.854 23 L CB 1.583 43.612 42.059 -0.051 0.000 1.460 23 L HN 0.718 nan 8.230 nan 0.000 0.409 24 T N -1.603 112.918 114.554 -0.055 0.000 2.912 24 T HA 0.954 5.304 4.350 0.000 0.000 0.288 24 T C -0.753 173.895 174.700 -0.087 0.000 1.030 24 T CA -0.771 61.297 62.100 -0.055 0.000 1.020 24 T CB 1.884 70.729 68.868 -0.037 0.000 1.056 24 T HN 0.432 nan 8.240 nan 0.000 0.480 25 V N 1.249 121.118 119.914 -0.075 0.000 2.925 25 V HA 0.811 4.931 4.120 0.000 0.000 0.311 25 V C -0.582 175.476 176.094 -0.060 0.000 1.104 25 V CA -0.834 61.408 62.300 -0.096 0.000 0.954 25 V CB 2.397 34.166 31.823 -0.091 0.000 1.022 25 V HN 1.178 nan 8.190 nan 0.000 0.427 26 S N 3.365 119.031 115.700 -0.058 0.000 2.543 26 S HA 0.702 5.172 4.470 0.000 0.000 0.271 26 S C -1.556 173.035 174.600 -0.016 0.000 1.148 26 S CA -0.404 57.779 58.200 -0.028 0.000 0.914 26 S CB 1.895 65.081 63.200 -0.022 0.000 1.096 26 S HN 0.630 nan 8.310 nan 0.000 0.471 27 L N 3.702 124.927 121.223 0.002 0.000 2.372 27 L HA 0.671 5.011 4.340 0.000 0.000 0.273 27 L C -1.716 175.167 176.870 0.022 0.000 0.989 27 L CA -0.353 54.498 54.840 0.018 0.000 0.841 27 L CB 0.764 42.843 42.059 0.034 0.000 1.225 27 L HN 0.693 nan 8.230 nan 0.000 0.414 28 I N 7.170 127.752 120.570 0.020 0.000 2.354 28 I HA 0.411 4.581 4.170 0.000 0.000 0.286 28 I C -2.091 174.038 176.117 0.021 0.000 1.007 28 I CA -1.756 59.554 61.300 0.018 0.000 1.167 28 I CB 1.476 39.483 38.000 0.012 0.000 1.320 28 I HN 0.466 nan 8.210 nan 0.000 0.458 29 P HA 0.060 nan 4.420 nan 0.000 0.268 29 P C -0.298 177.012 177.300 0.017 0.000 1.204 29 P CA -0.168 62.947 63.100 0.025 0.000 0.768 29 P CB 0.599 32.318 31.700 0.031 0.000 0.842 30 V N 3.166 123.087 119.914 0.012 0.000 2.614 30 V HA 0.114 4.234 4.120 0.000 0.000 0.291 30 V C 0.888 176.987 176.094 0.009 0.000 1.049 30 V CA 0.049 62.353 62.300 0.006 0.000 1.038 30 V CB 0.752 32.574 31.823 -0.002 0.000 0.980 30 V HN 0.708 nan 8.190 nan 0.000 0.481 31 S N 3.233 118.937 115.700 0.008 0.000 2.601 31 S HA 0.559 5.029 4.470 0.000 0.000 0.271 31 S C 1.054 175.658 174.600 0.007 0.000 1.305 31 S CA 0.110 58.316 58.200 0.009 0.000 1.022 31 S CB 1.248 64.453 63.200 0.008 0.000 0.940 31 S HN 2.178 nan 8.310 nan 0.000 0.525 32 G N 0.868 109.673 108.800 0.008 0.000 2.143 32 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 32 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 32 G C -0.087 174.817 174.900 0.006 0.000 0.991 32 G CA 0.152 45.256 45.100 0.007 0.000 0.689 32 G HN 0.812 nan 8.290 nan 0.000 0.522 33 L N 0.202 121.430 121.223 0.008 0.000 2.455 33 L HA 0.384 4.724 4.340 0.000 0.000 0.272 33 L C 0.366 177.243 176.870 0.012 0.000 1.174 33 L CA -0.024 54.820 54.840 0.005 0.000 0.869 33 L CB 0.585 42.649 42.059 0.007 0.000 1.130 33 L HN -0.073 nan 8.230 nan 0.000 0.474 34 K N 2.756 123.159 120.400 0.006 0.000 2.270 34 K HA 0.591 4.911 4.320 0.000 0.000 0.255 34 K C -0.279 176.328 176.600 0.011 0.000 0.936 34 K CA -0.607 55.686 56.287 0.010 0.000 0.809 34 K CB 1.996 34.499 32.500 0.004 0.000 1.131 34 K HN 0.611 nan 8.250 nan 0.000 0.427 35 A N 1.251 124.085 122.820 0.023 0.000 2.429 35 A HA 0.560 4.880 4.320 0.000 0.000 0.242 35 A C 0.844 178.435 177.584 0.011 0.000 1.088 35 A CA 1.217 53.271 52.037 0.027 0.000 0.784 35 A CB -0.421 18.603 19.000 0.039 0.000 1.038 35 A HN 0.905 nan 8.150 nan 0.000 0.501 36 G N -0.203 108.603 108.800 0.009 0.000 2.500 36 G HA2 -0.088 3.872 3.960 0.000 0.000 0.209 36 G HA3 -0.088 3.872 3.960 0.000 0.000 0.209 36 G C -0.097 174.797 174.900 -0.011 0.000 1.283 36 G CA 0.031 45.132 45.100 0.001 0.000 0.960 36 G HN 1.017 nan 8.290 nan 0.000 0.528 37 K N 0.916 121.309 120.400 -0.012 0.000 2.412 37 K HA 0.179 4.499 4.320 0.000 0.000 0.284 37 K C 0.260 176.846 176.600 -0.023 0.000 1.046 37 K CA -0.051 56.224 56.287 -0.019 0.000 0.999 37 K CB -0.156 32.335 32.500 -0.015 0.000 0.941 37 K HN 0.483 nan 8.250 nan 0.000 0.474 38 N N 1.590 120.270 118.700 -0.033 0.000 2.472 38 N HA 0.241 4.981 4.740 0.000 0.000 0.289 38 N C -0.770 174.718 175.510 -0.036 0.000 1.156 38 N CA -0.538 52.490 53.050 -0.038 0.000 0.940 38 N CB 1.628 40.083 38.487 -0.054 0.000 1.200 38 N HN 0.612 nan 8.380 nan 0.000 0.511 39 A N 1.663 124.463 122.820 -0.034 0.000 2.445 39 A HA 0.286 4.606 4.320 0.000 0.000 0.242 39 A C -2.168 175.393 177.584 -0.038 0.000 1.075 39 A CA -0.718 51.300 52.037 -0.031 0.000 0.777 39 A CB -0.457 18.527 19.000 -0.026 0.000 1.013 39 A HN 0.390 nan 8.150 nan 0.000 0.493 40 P HA 0.187 nan 4.420 nan 0.000 0.268 40 P C 0.222 177.497 177.300 -0.042 0.000 1.204 40 P CA 0.575 63.652 63.100 -0.039 0.000 0.768 40 P CB 0.685 32.367 31.700 -0.031 0.000 0.842 41 S N -0.267 115.402 115.700 -0.053 0.000 3.587 41 S HA -0.190 4.280 4.470 0.000 0.000 0.337 41 S C 0.603 175.171 174.600 -0.054 0.000 1.119 41 S CA 0.648 58.815 58.200 -0.055 0.000 0.976 41 S CB -1.824 61.352 63.200 -0.041 0.000 0.922 41 S HN 0.877 nan 8.310 nan 0.000 0.503 42 A N 1.030 123.814 122.820 -0.059 0.000 2.546 42 A HA 0.292 4.612 4.320 0.000 0.000 0.243 42 A C 0.575 178.123 177.584 -0.059 0.000 1.063 42 A CA 0.480 52.486 52.037 -0.053 0.000 0.757 42 A CB 0.208 19.174 19.000 -0.056 0.000 0.991 42 A HN 0.491 nan 8.150 nan 0.000 0.503 43 K N 1.616 121.989 120.400 -0.044 0.000 2.350 43 K HA 0.304 4.624 4.320 0.000 0.000 0.279 43 K C 0.774 177.349 176.600 -0.042 0.000 1.027 43 K CA 0.293 56.555 56.287 -0.041 0.000 0.969 43 K CB 0.612 33.097 32.500 -0.025 0.000 0.954 43 K HN 0.734 nan 8.250 nan 0.000 0.474 44 I N -1.731 118.810 120.570 -0.048 0.000 4.456 44 I HA 0.375 4.545 4.170 0.000 0.000 0.329 44 I C 0.108 176.216 176.117 -0.015 0.000 1.313 44 I CA -0.341 60.934 61.300 -0.040 0.000 1.205 44 I CB 1.038 38.995 38.000 -0.071 0.000 1.179 44 I HN 0.385 nan 8.210 nan 0.000 0.419 45 A N 1.343 124.157 122.820 -0.010 0.000 2.604 45 A HA 0.691 5.011 4.320 0.000 0.000 0.295 45 A C -1.418 176.173 177.584 0.011 0.000 1.067 45 A CA -0.642 51.401 52.037 0.011 0.000 0.683 45 A CB 1.601 20.620 19.000 0.032 0.000 1.281 45 A HN 0.185 nan 8.150 nan 0.000 0.407 46 K N 1.033 121.442 120.400 0.016 0.000 2.274 46 K HA 0.641 4.961 4.320 0.000 0.000 0.262 46 K C -1.414 175.197 176.600 0.018 0.000 0.961 46 K CA -0.554 55.742 56.287 0.015 0.000 0.833 46 K CB 1.289 33.796 32.500 0.011 0.000 1.102 46 K HN 0.683 nan 8.250 nan 0.000 0.436 47 L N 5.551 126.787 121.223 0.021 0.000 2.275 47 L HA 0.458 4.798 4.340 0.000 0.000 0.288 47 L C -1.419 175.449 176.870 -0.003 0.000 1.046 47 L CA -0.347 54.501 54.840 0.012 0.000 0.805 47 L CB 1.518 43.596 42.059 0.032 0.000 1.193 47 L HN 0.437 nan 8.230 nan 0.000 0.426 48 V N 5.508 125.400 119.914 -0.037 0.000 2.459 48 V HA 0.619 4.739 4.120 0.000 0.000 0.295 48 V C -0.397 175.603 176.094 -0.156 0.000 1.029 48 V CA -0.742 61.524 62.300 -0.055 0.000 0.874 48 V CB 1.648 33.452 31.823 -0.033 0.000 0.985 48 V HN 0.526 nan 8.190 nan 0.000 0.438 49 V N 4.207 123.974 119.914 -0.245 0.000 2.531 49 V HA 0.505 4.625 4.120 0.000 0.000 0.301 49 V C -0.440 175.537 176.094 -0.194 0.000 1.034 49 V CA -0.589 61.470 62.300 -0.402 0.000 0.865 49 V CB 1.869 32.998 31.823 -1.155 0.000 0.995 49 V HN 0.989 nan 8.190 nan 0.000 0.424 50 N N 1.968 120.597 118.700 -0.118 0.000 2.292 50 N HA 0.843 5.583 4.740 0.000 0.000 0.303 50 N C -1.037 174.458 175.510 -0.025 0.000 1.140 50 N CA -0.325 52.700 53.050 -0.042 0.000 0.788 50 N CB 2.100 40.572 38.487 -0.026 0.000 1.361 50 N HN 0.717 nan 8.380 nan 0.000 0.489 51 S N -1.221 114.483 115.700 0.006 0.000 2.622 51 S HA 0.319 4.789 4.470 0.000 0.000 0.275 51 S C -0.042 174.570 174.600 0.019 0.000 1.112 51 S CA -0.312 57.894 58.200 0.009 0.000 0.837 51 S CB 0.464 63.672 63.200 0.014 0.000 1.082 51 S HN 0.679 nan 8.310 nan 0.000 0.456 52 T N -0.989 113.572 114.554 0.012 0.000 3.156 52 T HA 0.101 4.451 4.350 0.000 0.000 0.236 52 T C 1.641 176.346 174.700 0.010 0.000 0.978 52 T CA 1.239 63.346 62.100 0.012 0.000 1.240 52 T CB -1.420 67.451 68.868 0.006 0.000 0.951 52 T HN 0.917 nan 8.240 nan 0.000 0.420 53 T N 0.772 115.328 114.554 0.003 0.000 3.427 53 T HA 0.392 4.742 4.350 0.000 0.000 0.256 53 T C 0.322 175.019 174.700 -0.005 0.000 1.172 53 T CA 0.015 62.114 62.100 -0.003 0.000 1.018 53 T CB -0.755 68.108 68.868 -0.007 0.000 0.981 53 T HN 0.362 nan 8.240 nan 0.000 0.555 54 L N -1.060 120.167 121.223 0.008 0.000 2.397 54 L HA 0.573 4.913 4.340 0.000 0.000 0.251 54 L C 0.164 177.059 176.870 0.042 0.000 1.064 54 L CA -1.076 53.771 54.840 0.012 0.000 0.859 54 L CB 2.299 44.367 42.059 0.014 0.000 1.468 54 L HN -0.254 nan 8.230 nan 0.000 0.411 55 K N -0.322 120.111 120.400 0.055 0.000 2.755 55 K HA 0.213 4.533 4.320 0.000 0.000 0.214 55 K C -0.391 176.285 176.600 0.126 0.000 1.572 55 K CA -0.043 56.294 56.287 0.084 0.000 1.020 55 K CB 0.311 32.839 32.500 0.047 0.000 1.905 55 K HN 0.445 nan 8.250 nan 0.000 0.467 56 E N 2.796 123.054 120.200 0.098 0.000 1.985 56 E HA 0.044 4.394 4.350 0.000 0.000 0.268 56 E C -0.670 176.042 176.600 0.187 0.000 1.219 56 E CA -0.133 56.334 56.400 0.110 0.000 0.942 56 E CB -0.354 29.445 29.700 0.166 0.000 1.045 56 E HN 0.063 nan 8.360 nan 0.000 0.413 57 F N 0.709 120.736 119.950 0.128 0.000 2.410 57 F HA 0.550 5.077 4.527 0.000 0.000 0.348 57 F C 0.596 176.523 175.800 0.213 0.000 1.106 57 F CA -1.080 57.001 58.000 0.135 0.000 1.163 57 F CB 0.799 39.880 39.000 0.134 0.000 1.129 57 F HN 0.161 nan 8.300 nan 0.000 0.516 58 G N 2.646 111.664 108.800 0.364 0.000 2.400 58 G HA2 0.535 4.495 3.960 0.000 0.000 0.301 58 G HA3 0.535 4.495 3.960 0.000 0.000 0.301 58 G C -1.546 173.775 174.900 0.701 0.000 1.154 58 G CA -0.791 44.552 45.100 0.405 0.000 0.852 58 G HN 1.013 nan 8.290 nan 0.000 0.511 59 V N 2.051 122.442 119.914 0.793 0.000 2.808 59 V HA 0.820 4.940 4.120 0.000 0.000 0.308 59 V C -0.891 175.441 176.094 0.397 0.000 1.099 59 V CA -1.019 61.658 62.300 0.629 0.000 0.920 59 V CB 2.049 34.163 31.823 0.486 0.000 1.014 59 V HN 0.888 nan 8.190 nan 0.000 0.425 60 R N 3.571 124.152 120.500 0.135 0.000 2.673 60 R HA 0.645 4.985 4.340 0.000 0.000 0.281 60 R C -0.052 176.000 176.300 -0.413 0.000 0.991 60 R CA -0.363 55.594 56.100 -0.238 0.000 0.896 60 R CB 2.261 32.186 30.300 -0.625 0.000 1.201 60 R HN 0.958 nan 8.270 nan 0.000 0.457 61 G N 2.629 110.928 108.800 -0.835 0.000 2.467 61 G HA2 0.365 4.325 3.960 0.000 0.000 0.257 61 G HA3 0.365 4.325 3.960 0.000 0.000 0.257 61 G C -0.272 173.964 174.900 -1.107 0.000 1.227 61 G CA -0.287 43.725 45.100 -1.813 0.000 0.835 61 G HN 0.280 nan 8.290 nan 0.000 0.556 62 I N 1.726 121.767 120.570 -0.882 0.000 2.410 62 I HA 0.477 4.647 4.170 0.000 0.000 0.286 62 I C 0.305 176.214 176.117 -0.347 0.000 1.009 62 I CA -0.479 60.548 61.300 -0.455 0.000 1.111 62 I CB 0.713 38.565 38.000 -0.247 0.000 1.262 62 I HN 0.696 nan 8.210 nan 0.000 0.443 63 S N 4.895 120.469 115.700 -0.210 0.000 2.800 63 S HA 0.427 4.897 4.470 0.000 0.000 0.293 63 S C 0.027 174.627 174.600 -0.001 0.000 1.209 63 S CA -0.700 57.483 58.200 -0.028 0.000 0.884 63 S CB 1.612 64.906 63.200 0.157 0.000 1.244 63 S HN 0.450 nan 8.310 nan 0.000 0.540 64 N N 1.233 119.959 118.700 0.044 0.000 2.398 64 N HA 0.181 4.921 4.740 0.000 0.000 0.188 64 N C -0.371 175.163 175.510 0.040 0.000 1.122 64 N CA 0.282 53.351 53.050 0.031 0.000 0.866 64 N CB -0.480 38.029 38.487 0.035 0.000 0.970 64 N HN 0.709 nan 8.380 nan 0.000 0.462 65 N N 0.248 118.989 118.700 0.069 0.000 2.839 65 N HA 0.093 4.833 4.740 0.000 0.000 0.230 65 N C -1.729 173.854 175.510 0.121 0.000 1.388 65 N CA -0.085 53.011 53.050 0.076 0.000 0.747 65 N CB 0.870 39.402 38.487 0.076 0.000 1.411 65 N HN -0.310 nan 8.380 nan 0.000 0.556 66 V N 2.580 122.541 119.914 0.079 0.000 2.465 66 V HA 0.159 4.279 4.120 0.000 0.000 0.279 66 V C 1.322 177.465 176.094 0.081 0.000 1.045 66 V CA -0.327 62.036 62.300 0.105 0.000 0.938 66 V CB 1.411 33.231 31.823 -0.005 0.000 0.986 66 V HN 0.528 nan 8.190 nan 0.000 0.467 67 V N 0.051 120.032 119.914 0.110 0.000 3.528 67 V HA 0.396 4.516 4.120 0.000 0.000 0.294 67 V C 0.034 176.156 176.094 0.047 0.000 1.404 67 V CA 0.225 62.564 62.300 0.065 0.000 1.065 67 V CB 0.041 31.898 31.823 0.056 0.000 0.904 67 V HN 0.884 nan 8.190 nan 0.000 0.435 68 D N -0.927 119.504 120.400 0.051 0.000 2.579 68 D HA 0.331 4.971 4.640 0.000 0.000 0.257 68 D C 0.935 177.238 176.300 0.006 0.000 1.176 68 D CA 0.192 54.210 54.000 0.030 0.000 0.914 68 D CB 1.280 42.104 40.800 0.040 0.000 1.431 68 D HN 0.045 nan 8.370 nan 0.000 0.454 69 S N -1.336 114.363 115.700 -0.002 0.000 2.515 69 S HA -0.080 4.390 4.470 0.000 0.000 0.231 69 S C 1.295 175.870 174.600 -0.042 0.000 0.987 69 S CA 1.204 59.392 58.200 -0.021 0.000 0.936 69 S CB -0.971 62.222 63.200 -0.011 0.000 0.766 69 S HN 0.697 nan 8.310 nan 0.000 0.528 70 T N -3.319 111.218 114.554 -0.028 0.000 3.054 70 T HA 0.509 4.859 4.350 0.000 0.000 0.255 70 T C 1.438 176.083 174.700 -0.091 0.000 1.035 70 T CA 0.317 62.388 62.100 -0.048 0.000 0.941 70 T CB -0.129 68.751 68.868 0.019 0.000 1.026 70 T HN 1.028 nan 8.240 nan 0.000 0.533 71 G N 2.170 110.929 108.800 -0.068 0.000 2.225 71 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 71 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 71 G C 0.702 175.640 174.900 0.064 0.000 1.024 71 G CA 0.773 45.825 45.100 -0.079 0.000 0.784 71 G HN 0.966 nan 8.290 nan 0.000 0.507 72 T N -3.747 110.913 114.554 0.178 0.000 3.069 72 T HA 0.692 5.042 4.350 0.000 0.000 0.252 72 T C 0.752 175.680 174.700 0.379 0.000 1.053 72 T CA 1.131 63.420 62.100 0.315 0.000 0.964 72 T CB 0.926 69.928 68.868 0.223 0.000 1.005 72 T HN 1.717 nan 8.240 nan 0.000 0.532 73 A N 0.969 124.011 122.820 0.371 0.000 2.486 73 A HA 0.764 5.084 4.320 0.000 0.000 0.300 73 A C -1.366 176.447 177.584 0.382 0.000 1.048 73 A CA -1.351 50.814 52.037 0.213 0.000 0.696 73 A CB 1.370 20.404 19.000 0.055 0.000 1.278 73 A HN 0.691 nan 8.150 nan 0.000 0.405 74 W N 0.762 122.051 121.300 -0.019 0.000 2.923 74 W HA 0.799 5.459 4.660 0.000 0.000 0.373 74 W C -1.251 175.260 176.519 -0.015 0.000 1.205 74 W CA -0.911 56.423 57.345 -0.018 0.000 1.180 74 W CB 0.856 30.304 29.460 -0.019 0.000 1.477 74 W HN 0.659 nan 8.180 nan 0.000 0.581 75 R N 1.451 122.061 120.500 0.185 0.000 2.670 75 R HA 0.729 5.069 4.340 0.000 0.000 0.289 75 R C -0.860 175.535 176.300 0.159 0.000 0.965 75 R CA -1.117 55.016 56.100 0.055 0.000 0.899 75 R CB 2.428 32.757 30.300 0.049 0.000 1.173 75 R HN 0.592 nan 8.270 nan 0.000 0.456 76 V N -1.307 118.666 119.914 0.099 0.000 2.914 76 V HA 0.937 5.057 4.120 0.000 0.000 0.314 76 V C -0.558 175.659 176.094 0.205 0.000 1.084 76 V CA -1.041 61.367 62.300 0.181 0.000 0.963 76 V CB 1.908 33.859 31.823 0.213 0.000 1.025 76 V HN 0.868 nan 8.190 nan 0.000 0.432 77 A N 2.181 125.121 122.820 0.201 0.000 2.317 77 A HA 0.883 5.203 4.320 0.000 0.000 0.327 77 A C 0.517 178.165 177.584 0.107 0.000 1.178 77 A CA -0.124 52.015 52.037 0.171 0.000 0.817 77 A CB 0.920 19.971 19.000 0.085 0.000 1.189 77 A HN 1.995 nan 8.150 nan 0.000 0.489 78 G N 0.820 109.587 108.800 -0.055 0.000 2.398 78 G HA2 0.310 4.270 3.960 0.000 0.000 0.246 78 G HA3 0.310 4.270 3.960 0.000 0.000 0.246 78 G C 0.602 175.336 174.900 -0.276 0.000 1.289 78 G CA -0.356 44.398 45.100 -0.577 0.000 0.869 78 G HN 0.850 nan 8.290 nan 0.000 0.543 79 K N 1.438 121.676 120.400 -0.270 0.000 2.032 79 K HA -0.118 4.202 4.320 0.000 0.000 0.209 79 K C 1.834 178.366 176.600 -0.115 0.000 1.048 79 K CA 1.487 57.690 56.287 -0.139 0.000 0.927 79 K CB 0.050 32.482 32.500 -0.113 0.000 0.712 79 K HN 0.441 nan 8.250 nan 0.000 0.441 80 N N -0.356 118.259 118.700 -0.141 0.000 2.409 80 N HA -0.059 4.681 4.740 0.000 0.000 0.174 80 N C 1.679 177.144 175.510 -0.074 0.000 1.037 80 N CA 1.457 54.452 53.050 -0.092 0.000 0.898 80 N CB 0.443 38.879 38.487 -0.086 0.000 1.010 80 N HN 0.349 nan 8.380 nan 0.000 0.445 81 T N -4.263 110.235 114.554 -0.093 0.000 2.969 81 T HA 0.308 4.658 4.350 0.000 0.000 0.250 81 T C 1.434 176.115 174.700 -0.031 0.000 1.021 81 T CA 0.790 62.859 62.100 -0.052 0.000 1.003 81 T CB 0.597 69.442 68.868 -0.038 0.000 1.040 81 T HN 0.174 nan 8.240 nan 0.000 0.492 82 G N 2.002 110.776 108.800 -0.044 0.000 2.184 82 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 82 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 82 G C 0.035 174.954 174.900 0.033 0.000 0.975 82 G CA 0.329 45.425 45.100 -0.007 0.000 0.642 82 G HN 0.688 nan 8.290 nan 0.000 0.536 83 K N 0.872 121.303 120.400 0.052 0.000 2.382 83 K HA 0.331 4.651 4.320 0.000 0.000 0.275 83 K C 0.336 177.050 176.600 0.189 0.000 1.009 83 K CA 0.059 56.411 56.287 0.108 0.000 0.970 83 K CB 0.752 33.326 32.500 0.124 0.000 0.934 83 K HN 0.422 nan 8.250 nan 0.000 0.479 84 E N 2.563 122.839 120.200 0.126 0.000 2.231 84 E HA 0.316 4.666 4.350 0.000 0.000 0.277 84 E C -0.380 176.244 176.600 0.039 0.000 0.999 84 E CA -0.560 55.905 56.400 0.107 0.000 0.827 84 E CB 1.097 30.833 29.700 0.061 0.000 1.101 84 E HN 0.431 nan 8.360 nan 0.000 0.393 85 I N -1.570 118.979 120.570 -0.035 0.000 2.785 85 I HA 0.667 4.837 4.170 0.000 0.000 0.302 85 I C 0.048 176.067 176.117 -0.163 0.000 1.069 85 I CA -1.160 60.041 61.300 -0.165 0.000 1.045 85 I CB 2.034 39.800 38.000 -0.390 0.000 1.236 85 I HN 0.470 nan 8.210 nan 0.000 0.429 86 G N 3.945 112.641 108.800 -0.175 0.000 2.325 86 G HA2 0.567 4.527 3.960 0.000 0.000 0.298 86 G HA3 0.567 4.527 3.960 0.000 0.000 0.298 86 G C -0.407 174.315 174.900 -0.297 0.000 1.134 86 G CA -0.440 44.542 45.100 -0.197 0.000 0.876 86 G HN 0.916 nan 8.290 nan 0.000 0.452 87 V N 0.576 120.209 119.914 -0.468 0.000 3.102 87 V HA 1.090 5.210 4.120 0.000 0.000 0.312 87 V C 0.273 175.856 176.094 -0.852 0.000 1.135 87 V CA -0.221 61.699 62.300 -0.634 0.000 1.022 87 V CB 1.614 32.998 31.823 -0.733 0.000 1.056 87 V HN 1.672 nan 8.190 nan 0.000 0.436 88 G N 0.473 108.842 108.800 -0.720 0.000 2.322 88 G HA2 0.420 4.380 3.960 0.000 0.000 0.295 88 G HA3 0.420 4.380 3.960 0.000 0.000 0.295 88 G C -1.485 173.287 174.900 -0.212 0.000 1.369 88 G CA -1.018 43.759 45.100 -0.539 0.000 0.821 88 G HN 1.003 nan 8.290 nan 0.000 0.536 89 L N 1.505 122.719 121.223 -0.014 0.000 2.485 89 L HA 0.347 4.687 4.340 0.000 0.000 0.275 89 L C 1.628 178.489 176.870 -0.015 0.000 1.207 89 L CA -0.252 54.594 54.840 0.011 0.000 0.855 89 L CB 0.913 43.008 42.059 0.060 0.000 1.114 89 L HN 0.785 nan 8.230 nan 0.000 0.485 90 S N 1.253 116.942 115.700 -0.020 0.000 2.584 90 S HA 0.055 4.525 4.470 0.000 0.000 0.270 90 S C 1.133 175.740 174.600 0.011 0.000 1.346 90 S CA -0.421 57.770 58.200 -0.016 0.000 1.018 90 S CB 1.316 64.507 63.200 -0.015 0.000 0.899 90 S HN 0.617 nan 8.310 nan 0.000 0.542 91 S N 1.280 116.985 115.700 0.008 0.000 2.383 91 S HA -0.120 4.350 4.470 0.000 0.000 0.229 91 S C 1.371 175.992 174.600 0.034 0.000 1.030 91 S CA 1.466 59.678 58.200 0.021 0.000 1.002 91 S CB -0.651 62.555 63.200 0.010 0.000 0.829 91 S HN 0.798 nan 8.310 nan 0.000 0.467 92 D N 1.386 121.802 120.400 0.027 0.000 2.097 92 D HA -0.036 4.604 4.640 0.000 0.000 0.195 92 D C 2.197 178.533 176.300 0.059 0.000 0.989 92 D CA 1.077 55.099 54.000 0.036 0.000 0.827 92 D CB -0.556 40.259 40.800 0.025 0.000 0.966 92 D HN 0.255 nan 8.370 nan 0.000 0.456 93 S N 0.401 116.133 115.700 0.053 0.000 2.368 93 S HA -0.093 4.377 4.470 0.000 0.000 0.225 93 S C 2.227 176.936 174.600 0.183 0.000 1.030 93 S CA 0.544 58.786 58.200 0.070 0.000 0.999 93 S CB -0.294 62.901 63.200 -0.008 0.000 0.844 93 S HN 0.237 nan 8.310 nan 0.000 0.459 94 L N 0.918 122.237 121.223 0.160 0.000 2.079 94 L HA -0.115 4.225 4.340 0.000 0.000 0.210 94 L C 2.552 179.520 176.870 0.163 0.000 1.081 94 L CA 1.284 56.253 54.840 0.215 0.000 0.752 94 L CB -0.434 41.703 42.059 0.130 0.000 0.896 94 L HN 0.216 nan 8.230 nan 0.000 0.433 95 R N -0.104 120.460 120.500 0.106 0.000 2.280 95 R HA -0.048 4.292 4.340 0.000 0.000 0.207 95 R C 1.460 177.798 176.300 0.064 0.000 1.043 95 R CA 0.482 56.620 56.100 0.063 0.000 1.006 95 R CB -0.068 30.257 30.300 0.042 0.000 0.885 95 R HN 0.339 nan 8.270 nan 0.000 0.467 96 R N 0.874 121.449 120.500 0.126 0.000 2.480 96 R HA 0.065 4.405 4.340 0.000 0.000 0.277 96 R C 0.170 176.534 176.300 0.107 0.000 1.008 96 R CA -0.141 56.033 56.100 0.124 0.000 1.090 96 R CB 0.565 30.960 30.300 0.159 0.000 1.234 96 R HN 0.077 nan 8.270 nan 0.000 0.549 97 S N -0.586 115.077 115.700 -0.062 0.000 2.585 97 S HA 0.066 4.536 4.470 0.000 0.000 0.273 97 S C 0.495 174.869 174.600 -0.377 0.000 1.339 97 S CA -0.622 57.224 58.200 -0.592 0.000 1.028 97 S CB 1.372 64.118 63.200 -0.756 0.000 0.906 97 S HN 0.103 nan 8.310 nan 0.000 0.528 98 D N 0.519 120.652 120.400 -0.445 0.000 2.162 98 D HA 0.102 4.742 4.640 0.000 0.000 0.205 98 D C 0.847 177.009 176.300 -0.229 0.000 0.964 98 D CA 0.901 54.756 54.000 -0.241 0.000 0.847 98 D CB 0.331 41.027 40.800 -0.174 0.000 0.988 98 D HN 0.531 nan 8.370 nan 0.000 0.480 99 S N -1.485 114.026 115.700 -0.315 0.000 2.752 99 S HA 0.343 4.813 4.470 0.000 0.000 0.284 99 S C -1.489 172.949 174.600 -0.271 0.000 1.189 99 S CA -0.541 57.510 58.200 -0.249 0.000 0.835 99 S CB 1.944 65.019 63.200 -0.208 0.000 1.192 99 S HN -0.120 nan 8.310 nan 0.000 0.506 100 T N 2.497 116.935 114.554 -0.193 0.000 3.155 100 T HA 0.429 4.779 4.350 0.000 0.000 0.384 100 T C -1.143 173.483 174.700 -0.122 0.000 1.351 100 T CA -0.533 61.489 62.100 -0.130 0.000 1.198 100 T CB 0.514 69.335 68.868 -0.078 0.000 1.106 100 T HN 0.381 nan 8.240 nan 0.000 0.564 101 E N 1.941 122.042 120.200 -0.165 0.000 2.250 101 E HA 0.360 4.710 4.350 0.000 0.000 0.269 101 E C -0.037 176.570 176.600 0.012 0.000 1.018 101 E CA -0.663 55.594 56.400 -0.237 0.000 0.873 101 E CB 1.583 30.806 29.700 -0.796 0.000 1.134 101 E HN 0.363 nan 8.360 nan 0.000 0.403 102 K N 1.830 122.263 120.400 0.056 0.000 2.602 102 K HA 0.099 4.419 4.320 0.000 0.000 0.201 102 K C -0.514 176.262 176.600 0.294 0.000 1.070 102 K CA -0.632 55.763 56.287 0.179 0.000 1.026 102 K CB 0.442 33.007 32.500 0.108 0.000 1.534 102 K HN 0.389 nan 8.250 nan 0.000 0.560 103 W N 4.556 125.964 121.300 0.181 0.000 2.761 103 W HA -0.133 4.527 4.660 0.000 0.000 0.375 103 W C -0.106 176.490 176.519 0.128 0.000 1.271 103 W CA 0.504 57.938 57.345 0.149 0.000 1.281 103 W CB -1.118 28.442 29.460 0.167 0.000 1.373 103 W HN 0.602 nan 8.180 nan 0.000 0.587 104 N N 3.310 122.271 118.700 0.435 0.000 2.701 104 N HA -0.239 4.501 4.740 0.000 0.000 0.252 104 N C 1.158 176.765 175.510 0.162 0.000 1.002 104 N CA 2.115 55.312 53.050 0.247 0.000 0.758 104 N CB -1.366 37.260 38.487 0.232 0.000 0.937 104 N HN 0.881 nan 8.380 nan 0.000 0.538 105 G N -3.002 105.898 108.800 0.167 0.000 2.349 105 G HA2 -0.310 3.650 3.960 0.000 0.000 0.213 105 G HA3 -0.310 3.650 3.960 0.000 0.000 0.213 105 G C -0.032 174.944 174.900 0.128 0.000 1.044 105 G CA -0.004 45.165 45.100 0.114 0.000 0.633 105 G HN 0.437 nan 8.290 nan 0.000 0.506 106 V N 3.984 124.003 119.914 0.175 0.000 2.479 106 V HA 0.264 4.384 4.120 0.000 0.000 0.281 106 V C 0.410 176.652 176.094 0.246 0.000 1.031 106 V CA -0.627 61.768 62.300 0.159 0.000 1.038 106 V CB 0.910 32.817 31.823 0.141 0.000 0.981 106 V HN 0.464 nan 8.190 nan 0.000 0.478 107 N N 4.307 123.057 118.700 0.084 0.000 2.518 107 N HA 0.234 4.974 4.740 0.000 0.000 0.266 107 N C -0.970 174.569 175.510 0.049 0.000 1.196 107 N CA -0.010 53.099 53.050 0.099 0.000 0.947 107 N CB 0.966 39.464 38.487 0.018 0.000 1.098 107 N HN 0.608 nan 8.380 nan 0.000 0.450 108 W N 0.816 122.134 121.300 0.030 0.000 3.022 108 W HA 0.441 5.101 4.660 0.000 0.000 0.335 108 W C -0.054 176.449 176.519 -0.026 0.000 1.133 108 W CA -0.600 56.773 57.345 0.045 0.000 1.219 108 W CB 0.979 30.492 29.460 0.088 0.000 1.409 108 W HN 0.128 nan 8.180 nan 0.000 0.507 109 M N 2.588 122.324 119.600 0.227 0.000 2.249 109 M HA 0.409 4.889 4.480 0.000 0.000 0.351 109 M C 0.554 176.789 176.300 -0.108 0.000 1.180 109 M CA -0.155 55.159 55.300 0.023 0.000 1.127 109 M CB 1.176 33.815 32.600 0.066 0.000 1.546 109 M HN 0.480 nan 8.290 nan 0.000 0.461 110 T N -0.097 114.118 114.554 -0.564 0.000 2.918 110 T HA 0.790 5.140 4.350 0.000 0.000 0.286 110 T C -0.849 173.165 174.700 -1.143 0.000 1.026 110 T CA -0.642 61.122 62.100 -0.560 0.000 1.031 110 T CB 1.097 69.780 68.868 -0.308 0.000 1.046 110 T HN 0.406 nan 8.240 nan 0.000 0.479 111 F N 0.275 119.862 119.950 -0.605 0.000 2.591 111 F HA 0.408 4.935 4.527 0.000 0.000 0.309 111 F C 0.423 175.958 175.800 -0.442 0.000 1.098 111 F CA -1.324 56.250 58.000 -0.709 0.000 0.937 111 F CB 1.777 39.964 39.000 -1.355 0.000 1.250 111 F HN 0.508 nan 8.300 nan 0.000 0.447 112 N N 2.075 120.797 118.700 0.037 0.000 2.347 112 N HA -0.053 4.687 4.740 0.000 0.000 0.278 112 N C -0.343 175.404 175.510 0.395 0.000 1.367 112 N CA 0.295 53.448 53.050 0.172 0.000 0.898 112 N CB 0.472 39.037 38.487 0.129 0.000 1.203 112 N HN 0.523 nan 8.380 nan 0.000 0.491 113 S N 3.285 119.258 115.700 0.456 0.000 2.642 113 S HA -0.081 4.389 4.470 0.000 0.000 0.308 113 S C 1.141 175.864 174.600 0.206 0.000 1.255 113 S CA -0.047 58.363 58.200 0.349 0.000 1.057 113 S CB 0.249 63.560 63.200 0.184 0.000 0.785 113 S HN 0.707 nan 8.310 nan 0.000 0.500 114 N N -0.106 118.681 118.700 0.145 0.000 2.961 114 N HA -0.136 4.604 4.740 0.000 0.000 0.178 114 N C -0.679 174.907 175.510 0.127 0.000 1.186 114 N CA 0.804 53.913 53.050 0.099 0.000 1.024 114 N CB -1.153 37.380 38.487 0.076 0.000 0.976 114 N HN 0.574 nan 8.380 nan 0.000 0.558 115 D N 1.804 122.335 120.400 0.217 0.000 2.378 115 D HA 0.236 4.876 4.640 0.000 0.000 0.238 115 D C 0.791 177.194 176.300 0.171 0.000 1.180 115 D CA 0.885 55.006 54.000 0.202 0.000 0.895 115 D CB 0.678 41.628 40.800 0.249 0.000 1.192 115 D HN 0.306 nan 8.370 nan 0.000 0.438 116 T N -0.907 113.715 114.554 0.113 0.000 2.929 116 T HA 0.704 5.054 4.350 0.000 0.000 0.284 116 T C -0.253 174.492 174.700 0.075 0.000 1.014 116 T CA -0.915 61.234 62.100 0.080 0.000 1.051 116 T CB 0.636 69.531 68.868 0.045 0.000 1.028 116 T HN 0.217 nan 8.240 nan 0.000 0.485 117 L N 1.124 122.375 121.223 0.046 0.000 2.350 117 L HA 0.575 4.915 4.340 0.000 0.000 0.260 117 L C -0.745 176.123 176.870 -0.004 0.000 1.015 117 L CA -1.271 53.564 54.840 -0.009 0.000 0.821 117 L CB 2.245 44.243 42.059 -0.102 0.000 1.370 117 L HN 0.661 nan 8.230 nan 0.000 0.416 118 D N 2.224 122.616 120.400 -0.014 0.000 2.217 118 D HA 0.441 5.081 4.640 0.000 0.000 0.243 118 D C -0.540 175.748 176.300 -0.019 0.000 1.054 118 D CA -0.291 53.702 54.000 -0.011 0.000 0.838 118 D CB 2.578 43.371 40.800 -0.012 0.000 1.162 118 D HN 0.075 nan 8.370 nan 0.000 0.472 119 I N 2.385 122.945 120.570 -0.018 0.000 2.353 119 I HA 0.273 4.443 4.170 0.000 0.000 0.293 119 I C 0.596 176.662 176.117 -0.085 0.000 0.992 119 I CA -0.846 60.424 61.300 -0.050 0.000 1.268 119 I CB 1.046 39.037 38.000 -0.015 0.000 1.387 119 I HN 0.118 nan 8.210 nan 0.000 0.478 120 V N 4.529 124.364 119.914 -0.131 0.000 3.141 120 V HA 0.590 4.710 4.120 0.000 0.000 0.312 120 V C -0.305 175.680 176.094 -0.181 0.000 1.157 120 V CA -1.195 61.029 62.300 -0.127 0.000 1.041 120 V CB 2.194 33.961 31.823 -0.092 0.000 1.071 120 V HN 0.461 nan 8.190 nan 0.000 0.441 121 L N 3.174 124.302 121.223 -0.157 0.000 2.433 121 L HA 0.373 4.713 4.340 0.000 0.000 0.275 121 L C 1.055 177.837 176.870 -0.146 0.000 1.128 121 L CA 0.155 54.891 54.840 -0.173 0.000 0.875 121 L CB 0.849 42.819 42.059 -0.148 0.000 1.171 121 L HN 1.033 nan 8.230 nan 0.000 0.463 122 T N 0.440 114.895 114.554 -0.165 0.000 2.816 122 T HA 0.630 4.980 4.350 0.000 0.000 0.282 122 T C 0.730 175.374 174.700 -0.093 0.000 0.993 122 T CA 0.033 62.058 62.100 -0.125 0.000 0.994 122 T CB 1.703 70.488 68.868 -0.138 0.000 1.025 122 T HN 0.958 nan 8.240 nan 0.000 0.529 123 G N 1.825 110.584 108.800 -0.067 0.000 2.645 123 G HA2 -0.087 3.873 3.960 0.000 0.000 0.246 123 G HA3 -0.087 3.873 3.960 0.000 0.000 0.246 123 G C -2.584 172.288 174.900 -0.047 0.000 1.322 123 G CA -0.515 44.555 45.100 -0.051 0.000 0.898 123 G HN 0.919 nan 8.290 nan 0.000 0.573 124 P HA 0.504 nan 4.420 nan 0.000 0.274 124 P C 0.437 177.712 177.300 -0.042 0.000 1.260 124 P CA 0.402 63.481 63.100 -0.035 0.000 0.793 124 P CB 0.055 31.739 31.700 -0.028 0.000 1.048 125 A N 1.043 123.841 122.820 -0.037 0.000 2.584 125 A HA -0.044 4.276 4.320 0.000 0.000 0.239 125 A C 0.105 177.662 177.584 -0.045 0.000 1.043 125 A CA 0.552 52.565 52.037 -0.040 0.000 0.756 125 A CB -0.772 18.209 19.000 -0.031 0.000 0.963 125 A HN 0.474 nan 8.150 nan 0.000 0.511 126 Q N 1.351 121.117 119.800 -0.056 0.000 2.274 126 Q HA 0.257 4.597 4.340 0.000 0.000 0.260 126 Q C -0.475 175.494 176.000 -0.052 0.000 0.974 126 Q CA -0.868 54.898 55.803 -0.061 0.000 0.876 126 Q CB 1.525 30.208 28.738 -0.091 0.000 1.297 126 Q HN 0.770 nan 8.270 nan 0.000 0.446 127 N N 2.074 120.750 118.700 -0.039 0.000 2.420 127 N HA 0.191 4.931 4.740 0.000 0.000 0.249 127 N C -1.513 173.982 175.510 -0.024 0.000 1.033 127 N CA -0.065 52.970 53.050 -0.026 0.000 0.944 127 N CB 0.978 39.457 38.487 -0.013 0.000 1.113 127 N HN 0.265 nan 8.380 nan 0.000 0.502 128 V N 3.152 123.051 119.914 -0.026 0.000 2.370 128 V HA 0.262 4.382 4.120 0.000 0.000 0.279 128 V C 0.615 176.740 176.094 0.051 0.000 1.029 128 V CA -0.684 61.604 62.300 -0.019 0.000 0.870 128 V CB 1.388 33.161 31.823 -0.083 0.000 0.984 128 V HN 0.529 nan 8.190 nan 0.000 0.451 129 T N 4.490 119.112 114.554 0.113 0.000 2.901 129 T HA 0.385 4.735 4.350 0.000 0.000 0.301 129 T C 0.623 175.423 174.700 0.167 0.000 1.012 129 T CA 0.017 62.189 62.100 0.119 0.000 1.135 129 T CB 1.000 69.932 68.868 0.107 0.000 0.936 129 T HN 0.973 nan 8.240 nan 0.000 0.539 130 A N 3.532 126.410 122.820 0.096 0.000 2.545 130 A HA 0.411 4.731 4.320 0.000 0.000 0.253 130 A C 0.467 178.078 177.584 0.045 0.000 1.074 130 A CA 0.121 52.209 52.037 0.084 0.000 0.760 130 A CB -0.149 18.876 19.000 0.041 0.000 1.005 130 A HN 0.870 nan 8.150 nan 0.000 0.506 131 D N -0.069 120.353 120.400 0.037 0.000 2.808 131 D HA 0.328 4.968 4.640 0.000 0.000 0.294 131 D C -1.204 174.989 176.300 -0.180 0.000 1.278 131 D CA -0.211 53.685 54.000 -0.174 0.000 0.756 131 D CB 1.011 41.528 40.800 -0.472 0.000 1.271 131 D HN 0.342 nan 8.370 nan 0.000 0.425 132 T N 1.563 115.942 114.554 -0.291 0.000 2.771 132 T HA 0.548 4.898 4.350 0.000 0.000 0.281 132 T C -0.893 173.627 174.700 -0.301 0.000 0.982 132 T CA -0.205 61.804 62.100 -0.152 0.000 0.978 132 T CB 0.246 69.067 68.868 -0.078 0.000 0.930 132 T HN 0.124 nan 8.240 nan 0.000 0.447 133 Y N 4.069 124.377 120.300 0.014 0.000 2.328 133 Y HA 0.398 4.948 4.550 0.000 0.000 0.333 133 Y C -1.889 174.033 175.900 0.036 0.000 0.958 133 Y CA -2.506 55.606 58.100 0.021 0.000 1.167 133 Y CB 1.145 39.610 38.460 0.009 0.000 1.151 133 Y HN 0.454 nan 8.280 nan 0.000 0.470 134 P HA 0.381 nan 4.420 nan 0.000 0.279 134 P C -0.670 176.739 177.300 0.182 0.000 1.239 134 P CA -0.043 63.137 63.100 0.133 0.000 0.789 134 P CB 1.698 33.451 31.700 0.090 0.000 0.933 135 I N 1.453 122.130 120.570 0.179 0.000 2.509 135 I HA 0.344 4.514 4.170 0.000 0.000 0.293 135 I C -0.053 176.175 176.117 0.184 0.000 1.020 135 I CA -0.400 61.055 61.300 0.258 0.000 1.088 135 I CB 2.409 40.575 38.000 0.277 0.000 1.267 135 I HN 0.219 nan 8.210 nan 0.000 0.430 136 T N 6.549 121.196 114.554 0.155 0.000 2.848 136 T HA 0.651 5.001 4.350 0.000 0.000 0.285 136 T C -0.509 174.151 174.700 -0.067 0.000 0.995 136 T CA -0.514 61.607 62.100 0.035 0.000 0.970 136 T CB 1.523 70.387 68.868 -0.008 0.000 0.976 136 T HN 0.260 nan 8.240 nan 0.000 0.441 137 L N 2.157 123.360 121.223 -0.034 0.000 2.354 137 L HA 0.641 4.981 4.340 0.000 0.000 0.269 137 L C -0.772 176.094 176.870 -0.007 0.000 1.005 137 L CA -1.152 53.645 54.840 -0.072 0.000 0.819 137 L CB 2.052 44.130 42.059 0.032 0.000 1.311 137 L HN 0.470 nan 8.230 nan 0.000 0.423 138 D N 1.219 121.638 120.400 0.033 0.000 2.278 138 D HA 0.537 5.178 4.640 0.000 0.000 0.245 138 D C -0.806 175.686 176.300 0.320 0.000 1.052 138 D CA -0.096 54.010 54.000 0.176 0.000 0.834 138 D CB 2.619 43.569 40.800 0.249 0.000 1.194 138 D HN -0.004 nan 8.370 nan 0.000 0.481 139 V N 2.270 122.333 119.914 0.248 0.000 2.628 139 V HA 0.686 4.806 4.120 0.000 0.000 0.306 139 V C -0.297 175.896 176.094 0.165 0.000 1.045 139 V CA -0.795 61.650 62.300 0.242 0.000 0.905 139 V CB 2.286 34.152 31.823 0.071 0.000 0.997 139 V HN 0.318 nan 8.190 nan 0.000 0.436 140 V N 2.595 122.580 119.914 0.118 0.000 3.012 140 V HA 0.809 4.929 4.120 0.000 0.000 0.307 140 V C 0.214 176.280 176.094 -0.047 0.000 1.166 140 V CA -0.076 62.191 62.300 -0.056 0.000 0.974 140 V CB 2.326 33.964 31.823 -0.308 0.000 1.040 140 V HN 1.033 nan 8.190 nan 0.000 0.428 141 G N 3.777 112.524 108.800 -0.089 0.000 2.356 141 G HA2 0.354 4.314 3.960 0.000 0.000 0.273 141 G HA3 0.354 4.314 3.960 0.000 0.000 0.273 141 G C -0.945 173.863 174.900 -0.153 0.000 1.213 141 G CA 0.199 45.256 45.100 -0.071 0.000 0.955 141 G HN 0.889 nan 8.290 nan 0.000 0.454 142 Y N 2.211 122.400 120.300 -0.185 0.000 2.335 142 Y HA 0.538 5.088 4.550 0.000 0.000 0.323 142 Y C 0.026 175.829 175.900 -0.161 0.000 1.224 142 Y CA -0.936 57.022 58.100 -0.237 0.000 1.241 142 Y CB 2.074 40.409 38.460 -0.207 0.000 1.235 142 Y HN 0.520 nan 8.280 nan 0.000 0.492 143 Q N 7.047 126.050 119.800 -1.327 0.000 2.350 143 Q HA 0.458 4.798 4.340 0.000 0.000 0.255 143 Q C -3.143 172.399 176.000 -0.764 0.000 0.951 143 Q CA -1.791 53.566 55.803 -0.743 0.000 0.751 143 Q CB 1.247 29.711 28.738 -0.457 0.000 1.296 143 Q HN 0.520 nan 8.270 nan 0.000 0.453 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 63.005 63.100 -0.158 0.000 0.800 144 P CB 0.000 31.710 31.700 0.016 0.000 0.726