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 2f1d_1_O DATA FIRST_RESID 10 DATA SEQUENCE GRIGEVKRVT KETNVSVKIN LDGTGVADSS SGIPFLDHML DQLASHGLFD DATA SEQUENCE VHVRATGDVH IDDHHTNEDI ALAIGTALLK ALGERKGINR FGDFTAPLDE DATA SEQUENCE ALIHVSLDLS GRPYLGYNLE IPTQRVGTYD TQLVEHFFQS LVNTSGMTLH DATA SEQUENCE IRQLAGENSH HIIEATFKAF ARALRQATET DPR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.907 174.900 0.012 0.000 0.946 10 G CA 0.000 45.106 45.100 0.011 0.000 0.502 11 R N 1.111 121.621 120.500 0.018 0.000 2.413 11 R HA 0.468 4.808 4.340 -0.000 0.000 0.333 11 R C -0.661 175.649 176.300 0.016 0.000 1.074 11 R CA 0.458 56.567 56.100 0.016 0.000 0.982 11 R CB 0.075 30.387 30.300 0.019 0.000 0.981 11 R HN 0.236 nan 8.270 nan 0.000 0.452 12 I N 1.415 121.990 120.570 0.008 0.000 2.498 12 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 12 I C 0.312 176.428 176.117 -0.001 0.000 1.032 12 I CA -0.732 60.572 61.300 0.006 0.000 1.073 12 I CB 2.353 40.355 38.000 0.005 0.000 1.251 12 I HN 0.612 nan 8.210 nan 0.000 0.426 13 G N 4.878 113.677 108.800 -0.003 0.000 2.530 13 G HA2 0.601 4.561 3.960 -0.000 0.000 0.316 13 G HA3 0.601 4.561 3.960 -0.000 0.000 0.316 13 G C -1.181 173.720 174.900 0.002 0.000 1.298 13 G CA -0.291 44.805 45.100 -0.006 0.000 0.948 13 G HN 0.577 nan 8.290 nan 0.000 0.486 14 E N 0.716 120.917 120.200 0.002 0.000 2.234 14 E HA 0.542 4.892 4.350 -0.000 0.000 0.266 14 E C -1.326 175.279 176.600 0.008 0.000 0.877 14 E CA -0.651 55.755 56.400 0.010 0.000 0.758 14 E CB 2.993 32.696 29.700 0.004 0.000 1.170 14 E HN 0.244 nan 8.360 nan 0.000 0.415 15 V N 1.875 121.798 119.914 0.015 0.000 2.668 15 V HA 0.544 4.664 4.120 -0.000 0.000 0.304 15 V C -0.365 175.739 176.094 0.016 0.000 1.071 15 V CA -0.836 61.469 62.300 0.009 0.000 0.894 15 V CB 1.613 33.435 31.823 -0.001 0.000 1.008 15 V HN 0.665 nan 8.190 nan 0.000 0.425 16 K N 3.598 124.005 120.400 0.012 0.000 2.394 16 K HA 0.845 5.165 4.320 -0.000 0.000 0.260 16 K C -0.534 176.069 176.600 0.006 0.000 0.967 16 K CA -0.815 55.480 56.287 0.014 0.000 0.855 16 K CB 1.769 34.279 32.500 0.016 0.000 1.101 16 K HN 0.709 nan 8.250 nan 0.000 0.433 17 R N 1.722 122.225 120.500 0.004 0.000 2.513 17 R HA 0.641 4.981 4.340 -0.000 0.000 0.301 17 R C -1.557 174.742 176.300 -0.002 0.000 0.968 17 R CA -0.589 55.509 56.100 -0.003 0.000 0.872 17 R CB 1.771 32.066 30.300 -0.009 0.000 1.177 17 R HN 0.479 nan 8.270 nan 0.000 0.444 18 V N 2.131 122.043 119.914 -0.003 0.000 2.588 18 V HA 0.572 4.692 4.120 -0.000 0.000 0.304 18 V C -0.058 176.031 176.094 -0.008 0.000 1.042 18 V CA -0.839 61.460 62.300 -0.003 0.000 0.877 18 V CB 1.605 33.429 31.823 0.001 0.000 0.996 18 V HN 0.945 nan 8.190 nan 0.000 0.425 19 T N 0.011 114.558 114.554 -0.011 0.000 2.887 19 T HA 0.696 5.046 4.350 -0.000 0.000 0.292 19 T C 0.973 175.664 174.700 -0.016 0.000 1.087 19 T CA -0.087 62.000 62.100 -0.020 0.000 1.009 19 T CB 1.950 70.796 68.868 -0.037 0.000 1.203 19 T HN 0.807 nan 8.240 nan 0.000 0.518 20 K N 0.288 120.676 120.400 -0.021 0.000 2.211 20 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 20 K C 1.814 178.415 176.600 0.001 0.000 1.047 20 K CA 2.301 58.583 56.287 -0.008 0.000 0.935 20 K CB -1.190 31.303 32.500 -0.011 0.000 0.728 20 K HN 0.842 nan 8.250 nan 0.000 0.452 21 E N -0.239 119.947 120.200 -0.023 0.000 2.076 21 E HA 0.037 4.387 4.350 -0.000 0.000 0.190 21 E C 1.258 177.885 176.600 0.044 0.000 0.979 21 E CA 1.396 57.795 56.400 -0.001 0.000 0.807 21 E CB 0.334 29.957 29.700 -0.128 0.000 0.761 21 E HN 0.780 nan 8.360 nan 0.000 0.454 22 T N -2.134 112.432 114.554 0.020 0.000 2.804 22 T HA 0.446 4.796 4.350 -0.000 0.000 0.290 22 T C -0.981 173.731 174.700 0.020 0.000 1.099 22 T CA -1.066 61.054 62.100 0.033 0.000 1.011 22 T CB 1.641 70.530 68.868 0.035 0.000 1.291 22 T HN -0.051 nan 8.240 nan 0.000 0.523 23 N N 0.416 119.129 118.700 0.021 0.000 2.549 23 N HA 0.459 5.199 4.740 -0.000 0.000 0.290 23 N C -1.892 173.627 175.510 0.014 0.000 1.122 23 N CA -0.268 52.791 53.050 0.015 0.000 0.885 23 N CB 2.066 40.563 38.487 0.017 0.000 1.455 23 N HN 0.594 nan 8.380 nan 0.000 0.521 24 V N 1.304 121.224 119.914 0.011 0.000 2.823 24 V HA 0.673 4.793 4.120 -0.000 0.000 0.312 24 V C -0.248 175.855 176.094 0.015 0.000 1.072 24 V CA -0.664 61.642 62.300 0.009 0.000 0.937 24 V CB 1.826 33.651 31.823 0.004 0.000 1.013 24 V HN 0.655 nan 8.190 nan 0.000 0.430 25 S N 2.502 118.213 115.700 0.019 0.000 2.572 25 S HA 0.814 5.284 4.470 -0.000 0.000 0.274 25 S C -1.678 172.961 174.600 0.065 0.000 1.150 25 S CA -0.368 57.863 58.200 0.051 0.000 0.944 25 S CB 1.668 64.917 63.200 0.081 0.000 1.071 25 S HN 0.574 nan 8.310 nan 0.000 0.479 26 V N 3.159 123.128 119.914 0.092 0.000 2.711 26 V HA 0.850 4.970 4.120 -0.000 0.000 0.304 26 V C -0.319 175.841 176.094 0.111 0.000 1.097 26 V CA -0.574 61.780 62.300 0.091 0.000 0.906 26 V CB 1.756 33.600 31.823 0.035 0.000 1.015 26 V HN 1.036 nan 8.190 nan 0.000 0.427 27 K N 5.059 125.551 120.400 0.153 0.000 2.579 27 K HA 0.876 5.196 4.320 -0.000 0.000 0.250 27 K C -1.185 175.465 176.600 0.083 0.000 0.952 27 K CA -0.321 56.023 56.287 0.096 0.000 0.857 27 K CB 1.538 34.077 32.500 0.065 0.000 1.123 27 K HN 0.675 nan 8.250 nan 0.000 0.433 28 I N 1.714 122.309 120.570 0.041 0.000 2.493 28 I HA 0.398 4.568 4.170 -0.000 0.000 0.298 28 I C -0.032 176.106 176.117 0.035 0.000 0.998 28 I CA -1.173 60.145 61.300 0.030 0.000 1.137 28 I CB 2.283 40.262 38.000 -0.035 0.000 1.310 28 I HN 0.673 nan 8.210 nan 0.000 0.445 29 N N 6.156 124.901 118.700 0.076 0.000 2.564 29 N HA 0.313 5.053 4.740 -0.000 0.000 0.248 29 N C 0.687 176.293 175.510 0.161 0.000 0.986 29 N CA -0.303 52.799 53.050 0.086 0.000 0.921 29 N CB 1.402 39.935 38.487 0.078 0.000 1.136 29 N HN 0.643 nan 8.380 nan 0.000 0.509 30 L N 1.231 122.531 121.223 0.129 0.000 2.081 30 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 30 L C 0.397 177.411 176.870 0.240 0.000 1.080 30 L CA 1.188 56.169 54.840 0.234 0.000 0.754 30 L CB -0.058 42.068 42.059 0.112 0.000 0.893 30 L HN 0.410 nan 8.230 nan 0.000 0.433 31 D N 0.670 121.143 120.400 0.121 0.000 3.179 31 D HA 0.217 4.857 4.640 -0.000 0.000 0.267 31 D C 0.614 176.940 176.300 0.042 0.000 1.348 31 D CA 0.113 54.151 54.000 0.063 0.000 0.897 31 D CB 0.594 41.417 40.800 0.038 0.000 1.062 31 D HN 0.207 nan 8.370 nan 0.000 0.494 32 G N -0.113 108.718 108.800 0.052 0.000 2.568 32 G HA2 0.262 4.222 3.960 -0.000 0.000 0.293 32 G HA3 0.262 4.222 3.960 -0.000 0.000 0.293 32 G C 0.796 175.690 174.900 -0.010 0.000 1.347 32 G CA -0.159 44.962 45.100 0.035 0.000 1.039 32 G HN 0.125 nan 8.290 nan 0.000 0.523 33 T N -3.660 110.889 114.554 -0.009 0.000 3.003 33 T HA 0.415 4.765 4.350 -0.000 0.000 0.261 33 T C 1.240 175.917 174.700 -0.037 0.000 1.003 33 T CA 1.155 63.237 62.100 -0.029 0.000 0.917 33 T CB 0.034 68.891 68.868 -0.018 0.000 1.084 33 T HN 2.125 nan 8.240 nan 0.000 0.522 34 G N 0.741 109.528 108.800 -0.022 0.000 2.157 34 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.114 34 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.114 34 G C -0.220 174.686 174.900 0.009 0.000 1.041 34 G CA -0.233 44.853 45.100 -0.023 0.000 0.714 34 G HN 0.553 nan 8.290 nan 0.000 0.492 35 V N 1.752 121.685 119.914 0.033 0.000 2.352 35 V HA 0.565 4.685 4.120 -0.000 0.000 0.253 35 V C 1.128 177.253 176.094 0.052 0.000 1.083 35 V CA 0.236 62.559 62.300 0.038 0.000 0.993 35 V CB 0.551 32.400 31.823 0.043 0.000 1.111 35 V HN 1.011 nan 8.190 nan 0.000 0.490 36 A N 4.043 126.883 122.820 0.035 0.000 2.404 36 A HA 0.490 4.810 4.320 -0.000 0.000 0.273 36 A C 0.257 177.857 177.584 0.027 0.000 1.144 36 A CA -0.073 51.980 52.037 0.027 0.000 0.806 36 A CB 0.071 19.075 19.000 0.007 0.000 1.080 36 A HN 0.772 nan 8.150 nan 0.000 0.509 37 D N 1.480 121.897 120.400 0.028 0.000 2.846 37 D HA 0.268 4.908 4.640 -0.000 0.000 0.279 37 D C -1.169 175.108 176.300 -0.039 0.000 1.222 37 D CA 0.113 54.130 54.000 0.028 0.000 0.769 37 D CB 0.362 41.228 40.800 0.110 0.000 1.299 37 D HN 0.201 nan 8.370 nan 0.000 0.537 38 S N 0.567 116.234 115.700 -0.055 0.000 2.640 38 S HA 0.555 5.025 4.470 -0.000 0.000 0.320 38 S C -1.071 173.479 174.600 -0.084 0.000 1.097 38 S CA -0.537 57.607 58.200 -0.092 0.000 1.092 38 S CB 1.256 64.404 63.200 -0.086 0.000 0.988 38 S HN 0.185 nan 8.310 nan 0.000 0.470 39 S N 2.633 118.274 115.700 -0.098 0.000 2.733 39 S HA 0.482 4.952 4.470 -0.000 0.000 0.307 39 S C 0.542 175.104 174.600 -0.064 0.000 1.127 39 S CA -0.497 57.663 58.200 -0.067 0.000 1.097 39 S CB 0.556 63.724 63.200 -0.053 0.000 1.003 39 S HN 0.672 nan 8.310 nan 0.000 0.477 40 S N 2.843 118.515 115.700 -0.047 0.000 2.589 40 S HA 0.437 4.907 4.470 -0.000 0.000 0.235 40 S C 1.476 176.075 174.600 -0.002 0.000 1.051 40 S CA 0.324 58.507 58.200 -0.028 0.000 0.978 40 S CB 0.260 63.442 63.200 -0.031 0.000 0.929 40 S HN 1.871 nan 8.310 nan 0.000 0.523 41 G N 1.646 110.446 108.800 0.000 0.000 2.176 41 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 41 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 41 G C -0.015 174.906 174.900 0.035 0.000 0.979 41 G CA 0.255 45.367 45.100 0.020 0.000 0.641 41 G HN 0.601 nan 8.290 nan 0.000 0.530 42 I N 1.280 121.864 120.570 0.024 0.000 2.503 42 I HA 0.249 4.419 4.170 -0.000 0.000 0.277 42 I C -1.218 174.896 176.117 -0.006 0.000 1.078 42 I CA -2.291 59.035 61.300 0.043 0.000 1.184 42 I CB 1.736 39.774 38.000 0.063 0.000 1.353 42 I HN -0.175 nan 8.210 nan 0.000 0.490 43 P HA -0.253 nan 4.420 nan 0.000 0.216 43 P C 1.570 178.856 177.300 -0.023 0.000 1.154 43 P CA 1.593 64.693 63.100 -0.000 0.000 0.865 43 P CB 0.136 31.854 31.700 0.030 0.000 0.789 44 F N -0.291 119.564 119.950 -0.157 0.000 2.186 44 F HA -0.096 4.431 4.527 0.000 0.000 0.299 44 F C 1.971 177.531 175.800 -0.399 0.000 1.090 44 F CA 0.893 58.752 58.000 -0.235 0.000 1.307 44 F CB -0.763 38.066 39.000 -0.286 0.000 1.019 44 F HN -0.240 nan 8.300 nan 0.000 0.489 45 L N 0.248 121.196 121.223 -0.459 0.000 2.275 45 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 45 L C 1.735 178.326 176.870 -0.464 0.000 1.119 45 L CA 1.618 56.111 54.840 -0.578 0.000 0.790 45 L CB -0.959 40.857 42.059 -0.405 0.000 0.919 45 L HN 0.024 nan 8.230 nan 0.000 0.443 46 D N -1.498 118.722 120.400 -0.299 0.000 2.091 46 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 46 D C 1.948 178.102 176.300 -0.243 0.000 0.980 46 D CA 1.368 55.240 54.000 -0.213 0.000 0.831 46 D CB -0.202 40.528 40.800 -0.117 0.000 0.987 46 D HN 0.453 nan 8.370 nan 0.000 0.460 47 H N 0.025 118.869 119.070 -0.376 0.000 2.426 47 H HA -0.084 4.472 4.556 -0.000 0.000 0.298 47 H C 1.793 176.820 175.328 -0.501 0.000 1.107 47 H CA 1.401 57.217 56.048 -0.387 0.000 1.298 47 H CB 0.057 29.564 29.762 -0.426 0.000 1.377 47 H HN -0.011 nan 8.280 nan 0.000 0.519 48 M N -0.750 118.391 119.600 -0.766 0.000 2.334 48 M HA 0.002 4.482 4.480 -0.000 0.000 0.266 48 M C 2.134 177.960 176.300 -0.788 0.000 1.082 48 M CA 0.758 55.425 55.300 -1.055 0.000 1.141 48 M CB -0.438 31.148 32.600 -1.690 0.000 1.380 48 M HN 0.316 nan 8.290 nan 0.000 0.440 49 L N -0.028 120.875 121.223 -0.534 0.000 2.465 49 L HA -0.162 4.178 4.340 -0.000 0.000 0.224 49 L C 1.385 178.181 176.870 -0.124 0.000 1.145 49 L CA 0.466 55.162 54.840 -0.239 0.000 0.834 49 L CB -0.554 41.412 42.059 -0.155 0.000 0.944 49 L HN 0.205 nan 8.230 nan 0.000 0.451 50 D N -0.697 119.594 120.400 -0.182 0.000 2.194 50 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 50 D C 2.302 178.568 176.300 -0.056 0.000 0.964 50 D CA 0.716 54.655 54.000 -0.102 0.000 0.846 50 D CB 0.048 40.778 40.800 -0.116 0.000 0.962 50 D HN 0.167 nan 8.370 nan 0.000 0.490 51 Q N 0.102 119.818 119.800 -0.140 0.000 2.083 51 Q HA -0.038 4.302 4.340 -0.000 0.000 0.198 51 Q C 2.268 178.349 176.000 0.134 0.000 0.969 51 Q CA 0.350 56.139 55.803 -0.024 0.000 0.838 51 Q CB -0.598 28.009 28.738 -0.218 0.000 0.900 51 Q HN 0.281 nan 8.270 nan 0.000 0.436 52 L N 0.816 122.134 121.223 0.158 0.000 2.012 52 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 52 L C 2.097 179.164 176.870 0.328 0.000 1.073 52 L CA 2.291 57.332 54.840 0.335 0.000 0.748 52 L CB -0.831 41.469 42.059 0.401 0.000 0.891 52 L HN 0.152 nan 8.230 nan 0.000 0.431 53 A N -1.618 121.336 122.820 0.223 0.000 1.897 53 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 53 A C 2.494 180.119 177.584 0.068 0.000 1.181 53 A CA 1.687 53.836 52.037 0.187 0.000 0.620 53 A CB -1.026 18.050 19.000 0.127 0.000 0.821 53 A HN 0.581 nan 8.150 nan 0.000 0.443 54 S N -1.449 114.291 115.700 0.067 0.000 2.461 54 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 54 S C 1.700 176.226 174.600 -0.125 0.000 1.005 54 S CA 1.095 59.280 58.200 -0.025 0.000 0.942 54 S CB -0.570 62.616 63.200 -0.024 0.000 0.776 54 S HN 0.713 nan 8.310 nan 0.000 0.514 55 H N -0.704 118.317 119.070 -0.082 0.000 2.557 55 H HA 0.268 4.824 4.556 0.000 0.000 0.281 55 H C 1.929 177.125 175.328 -0.220 0.000 0.990 55 H CA 0.758 56.740 56.048 -0.110 0.000 1.278 55 H CB 0.073 29.811 29.762 -0.040 0.000 1.451 55 H HN 0.552 nan 8.280 nan 0.000 0.516 56 G N 0.601 109.272 108.800 -0.216 0.000 3.337 56 G HA2 0.221 4.181 3.960 -0.000 0.000 0.246 56 G HA3 0.221 4.181 3.960 -0.000 0.000 0.246 56 G C 0.451 174.671 174.900 -1.132 0.000 1.131 56 G CA -0.357 44.316 45.100 -0.713 0.000 0.773 56 G HN 0.253 nan 8.290 nan 0.000 0.544 57 L N 0.115 120.998 121.223 -0.566 0.000 3.965 57 L HA -0.210 4.130 4.340 -0.000 0.000 0.499 57 L C -0.432 176.188 176.870 -0.416 0.000 1.194 57 L CA 0.187 54.798 54.840 -0.382 0.000 0.707 57 L CB -1.691 40.205 42.059 -0.271 0.000 1.414 57 L HN 0.207 nan 8.230 nan 0.000 0.802 58 F N -0.757 119.194 119.950 0.001 0.000 2.497 58 F HA 0.480 5.007 4.527 0.000 0.000 0.331 58 F C 0.837 176.646 175.800 0.016 0.000 1.060 58 F CA -1.073 56.933 58.000 0.009 0.000 0.989 58 F CB 1.104 40.116 39.000 0.020 0.000 1.245 58 F HN -0.023 nan 8.300 nan 0.000 0.486 59 D N 1.779 122.311 120.400 0.220 0.000 2.392 59 D HA 0.378 5.018 4.640 -0.000 0.000 0.228 59 D C -0.907 175.476 176.300 0.137 0.000 1.074 59 D CA -0.033 54.048 54.000 0.135 0.000 0.838 59 D CB 2.027 42.881 40.800 0.091 0.000 1.067 59 D HN 0.049 nan 8.370 nan 0.000 0.511 60 V N 3.451 123.443 119.914 0.130 0.000 2.378 60 V HA 0.161 4.281 4.120 -0.000 0.000 0.288 60 V C -0.173 175.993 176.094 0.121 0.000 1.016 60 V CA -0.695 61.675 62.300 0.117 0.000 0.840 60 V CB 1.733 33.621 31.823 0.109 0.000 0.994 60 V HN 0.536 nan 8.190 nan 0.000 0.431 61 H N 5.075 124.162 119.070 0.028 0.000 2.685 61 H HA 0.636 5.192 4.556 -0.000 0.000 0.307 61 H C -1.657 173.680 175.328 0.016 0.000 1.017 61 H CA -0.288 55.771 56.048 0.019 0.000 1.237 61 H CB 1.731 31.503 29.762 0.015 0.000 1.409 61 H HN 0.443 nan 8.280 nan 0.000 0.488 62 V N 5.593 125.305 119.914 -0.337 0.000 2.555 62 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 62 V C -0.058 175.834 176.094 -0.337 0.000 1.038 62 V CA -0.847 61.299 62.300 -0.257 0.000 0.887 62 V CB 2.032 33.797 31.823 -0.096 0.000 0.991 62 V HN 0.665 nan 8.190 nan 0.000 0.434 63 R N 2.149 122.515 120.500 -0.223 0.000 2.533 63 R HA 0.822 5.162 4.340 -0.000 0.000 0.288 63 R C -1.072 175.196 176.300 -0.053 0.000 1.039 63 R CA 0.033 56.050 56.100 -0.138 0.000 0.909 63 R CB 2.013 32.248 30.300 -0.109 0.000 1.195 63 R HN 1.053 nan 8.270 nan 0.000 0.438 64 A N 1.842 124.644 122.820 -0.031 0.000 2.574 64 A HA 0.746 5.066 4.320 -0.000 0.000 0.297 64 A C -1.366 176.223 177.584 0.009 0.000 1.062 64 A CA -0.698 51.337 52.037 -0.004 0.000 0.686 64 A CB 2.054 21.055 19.000 0.003 0.000 1.285 64 A HN 0.561 nan 8.150 nan 0.000 0.403 65 T N 0.386 114.953 114.554 0.021 0.000 2.921 65 T HA 0.814 5.164 4.350 -0.000 0.000 0.297 65 T C 0.174 174.904 174.700 0.050 0.000 1.013 65 T CA -0.001 62.119 62.100 0.032 0.000 0.990 65 T CB 1.816 70.699 68.868 0.024 0.000 1.023 65 T HN 1.695 nan 8.240 nan 0.000 0.447 66 G N 0.714 109.558 108.800 0.073 0.000 2.846 66 G HA2 0.503 4.463 3.960 -0.000 0.000 0.299 66 G HA3 0.503 4.463 3.960 -0.000 0.000 0.299 66 G C -1.310 173.687 174.900 0.161 0.000 1.242 66 G CA -0.813 44.351 45.100 0.106 0.000 0.800 66 G HN 0.533 nan 8.290 nan 0.000 0.538 67 D N 0.629 121.144 120.400 0.191 0.000 2.504 67 D HA 0.220 4.860 4.640 -0.000 0.000 0.243 67 D C 2.030 178.407 176.300 0.128 0.000 1.203 67 D CA -0.146 53.983 54.000 0.216 0.000 0.847 67 D CB 0.747 41.635 40.800 0.145 0.000 0.973 67 D HN 0.121 nan 8.370 nan 0.000 0.490 68 V N 1.620 121.639 119.914 0.176 0.000 2.546 68 V HA -0.322 3.798 4.120 -0.000 0.000 0.254 68 V C 2.473 178.627 176.094 0.099 0.000 1.076 68 V CA 1.773 64.137 62.300 0.106 0.000 1.087 68 V CB -0.882 31.003 31.823 0.103 0.000 0.674 68 V HN 0.641 nan 8.190 nan 0.000 0.470 69 H N -0.309 118.769 119.070 0.013 0.000 2.421 69 H HA -0.089 4.467 4.556 -0.000 0.000 0.298 69 H C 2.144 177.469 175.328 -0.006 0.000 1.087 69 H CA 1.947 57.999 56.048 0.006 0.000 1.330 69 H CB -0.555 29.212 29.762 0.010 0.000 1.388 69 H HN 0.433 nan 8.280 nan 0.000 0.526 70 I N 0.162 120.408 120.570 -0.541 0.000 2.162 70 I HA -0.077 4.093 4.170 -0.000 0.000 0.238 70 I C 0.290 176.283 176.117 -0.207 0.000 1.076 70 I CA 1.508 62.582 61.300 -0.376 0.000 1.353 70 I CB 0.031 37.787 38.000 -0.406 0.000 1.063 70 I HN 0.194 nan 8.210 nan 0.000 0.408 71 D N -1.625 118.667 120.400 -0.180 0.000 2.783 71 D HA 0.057 4.697 4.640 -0.000 0.000 0.253 71 D C -0.891 175.355 176.300 -0.090 0.000 1.206 71 D CA -0.455 53.460 54.000 -0.143 0.000 0.740 71 D CB 0.954 41.618 40.800 -0.228 0.000 1.313 71 D HN -0.169 nan 8.370 nan 0.000 0.427 72 D N -0.350 120.027 120.400 -0.038 0.000 2.349 72 D HA 0.005 4.645 4.640 -0.000 0.000 0.215 72 D C 1.404 177.711 176.300 0.011 0.000 1.016 72 D CA 0.507 54.515 54.000 0.014 0.000 0.870 72 D CB -0.089 40.748 40.800 0.061 0.000 0.917 72 D HN 0.519 nan 8.370 nan 0.000 0.524 73 H N -0.142 118.847 119.070 -0.136 0.000 2.352 73 H HA -0.101 4.455 4.556 0.000 0.000 0.299 73 H C 1.747 177.044 175.328 -0.051 0.000 1.097 73 H CA 1.924 57.899 56.048 -0.123 0.000 1.311 73 H CB 0.163 29.840 29.762 -0.142 0.000 1.377 73 H HN 0.325 nan 8.280 nan 0.000 0.504 74 H N -1.399 117.748 119.070 0.129 0.000 2.299 74 H HA -0.093 4.463 4.556 -0.000 0.000 0.302 74 H C 2.153 177.473 175.328 -0.012 0.000 1.078 74 H CA 1.294 57.383 56.048 0.070 0.000 1.323 74 H CB 0.069 29.869 29.762 0.063 0.000 1.381 74 H HN 0.351 nan 8.280 nan 0.000 0.498 75 T N 0.660 115.303 114.554 0.148 0.000 2.720 75 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 75 T C 1.816 176.544 174.700 0.047 0.000 1.037 75 T CA 1.357 63.507 62.100 0.084 0.000 1.144 75 T CB -0.357 68.562 68.868 0.084 0.000 0.864 75 T HN 0.452 nan 8.240 nan 0.000 0.444 76 N N 0.783 119.498 118.700 0.026 0.000 2.120 76 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 76 N C 2.016 177.499 175.510 -0.045 0.000 1.024 76 N CA 1.441 54.517 53.050 0.042 0.000 0.852 76 N CB -0.059 38.430 38.487 0.004 0.000 1.003 76 N HN 0.546 nan 8.380 nan 0.000 0.424 77 E N 0.035 120.104 120.200 -0.219 0.000 2.072 77 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 77 E C 1.048 177.568 176.600 -0.134 0.000 0.985 77 E CA 1.123 57.349 56.400 -0.290 0.000 0.801 77 E CB 0.115 29.589 29.700 -0.377 0.000 0.750 77 E HN 0.339 nan 8.360 nan 0.000 0.452 78 D N 0.282 120.643 120.400 -0.066 0.000 2.183 78 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 78 D C 1.996 178.275 176.300 -0.035 0.000 0.969 78 D CA 0.675 54.650 54.000 -0.041 0.000 0.842 78 D CB -0.056 40.735 40.800 -0.014 0.000 0.957 78 D HN 0.305 nan 8.370 nan 0.000 0.484 79 I N 1.166 121.730 120.570 -0.009 0.000 2.361 79 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 79 I C 2.420 178.505 176.117 -0.053 0.000 1.133 79 I CA 0.758 62.066 61.300 0.013 0.000 1.413 79 I CB -0.102 37.952 38.000 0.090 0.000 1.073 79 I HN -0.082 nan 8.210 nan 0.000 0.424 80 A N 0.895 123.627 122.820 -0.148 0.000 1.872 80 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 80 A C 2.239 179.649 177.584 -0.290 0.000 1.187 80 A CA 1.120 52.902 52.037 -0.424 0.000 0.614 80 A CB -0.695 17.995 19.000 -0.517 0.000 0.826 80 A HN 0.338 nan 8.150 nan 0.000 0.442 81 L N -0.567 120.553 121.223 -0.172 0.000 2.093 81 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 81 L C 3.032 179.847 176.870 -0.092 0.000 1.085 81 L CA 0.908 55.678 54.840 -0.117 0.000 0.755 81 L CB -0.548 41.466 42.059 -0.076 0.000 0.904 81 L HN 0.424 nan 8.230 nan 0.000 0.435 82 A N 0.665 123.439 122.820 -0.077 0.000 1.841 82 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 82 A C 2.230 179.781 177.584 -0.056 0.000 1.199 82 A CA 1.794 53.801 52.037 -0.050 0.000 0.621 82 A CB -0.873 18.110 19.000 -0.028 0.000 0.835 82 A HN 0.296 nan 8.150 nan 0.000 0.445 83 I N -0.078 120.451 120.570 -0.069 0.000 2.300 83 I HA -0.289 3.881 4.170 -0.000 0.000 0.252 83 I C 2.561 178.635 176.117 -0.072 0.000 1.119 83 I CA 1.194 62.460 61.300 -0.058 0.000 1.384 83 I CB -0.439 37.537 38.000 -0.041 0.000 1.062 83 I HN 0.458 nan 8.210 nan 0.000 0.426 84 G N -0.405 108.335 108.800 -0.100 0.000 2.402 84 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 84 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 84 G C 1.634 176.500 174.900 -0.056 0.000 1.162 84 G CA 1.216 46.269 45.100 -0.079 0.000 0.777 84 G HN 0.281 nan 8.290 nan 0.000 0.539 85 T N 1.600 116.123 114.554 -0.052 0.000 2.821 85 T HA 0.053 4.403 4.350 -0.000 0.000 0.267 85 T C 2.745 177.425 174.700 -0.033 0.000 1.046 85 T CA 1.351 63.428 62.100 -0.038 0.000 1.139 85 T CB -0.260 68.589 68.868 -0.032 0.000 0.871 85 T HN 0.348 nan 8.240 nan 0.000 0.454 86 A N 0.637 123.437 122.820 -0.034 0.000 2.066 86 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 86 A C 2.156 179.715 177.584 -0.042 0.000 1.157 86 A CA 0.793 52.813 52.037 -0.029 0.000 0.670 86 A CB -0.610 18.379 19.000 -0.019 0.000 0.804 86 A HN 0.368 nan 8.150 nan 0.000 0.453 87 L N -1.008 120.182 121.223 -0.055 0.000 2.027 87 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 87 L C 2.329 179.169 176.870 -0.051 0.000 1.074 87 L CA 1.512 56.310 54.840 -0.070 0.000 0.745 87 L CB -0.462 41.554 42.059 -0.071 0.000 0.898 87 L HN 0.409 nan 8.230 nan 0.000 0.433 88 L N -0.614 120.584 121.223 -0.040 0.000 2.046 88 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 88 L C 2.395 179.249 176.870 -0.026 0.000 1.077 88 L CA 1.814 56.635 54.840 -0.032 0.000 0.747 88 L CB -0.575 41.467 42.059 -0.028 0.000 0.896 88 L HN 0.186 nan 8.230 nan 0.000 0.432 89 K N -0.795 119.590 120.400 -0.024 0.000 2.057 89 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 89 K C 2.088 178.678 176.600 -0.017 0.000 1.050 89 K CA 1.264 57.540 56.287 -0.018 0.000 0.935 89 K CB -0.395 32.096 32.500 -0.015 0.000 0.715 89 K HN 0.434 nan 8.250 nan 0.000 0.439 90 A N 1.229 124.036 122.820 -0.022 0.000 1.930 90 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 90 A C 2.080 179.654 177.584 -0.015 0.000 1.175 90 A CA 1.107 53.133 52.037 -0.018 0.000 0.627 90 A CB -0.513 18.471 19.000 -0.027 0.000 0.815 90 A HN 0.136 nan 8.150 nan 0.000 0.443 91 L N -1.479 119.731 121.223 -0.022 0.000 2.027 91 L HA 0.071 4.411 4.340 -0.000 0.000 0.206 91 L C 1.996 178.858 176.870 -0.013 0.000 1.074 91 L CA 0.963 55.792 54.840 -0.019 0.000 0.745 91 L CB -1.184 40.858 42.059 -0.028 0.000 0.898 91 L HN 0.666 nan 8.230 nan 0.000 0.433 92 G N -0.371 108.421 108.800 -0.014 0.000 2.527 92 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.268 92 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.268 92 G C 0.737 175.630 174.900 -0.011 0.000 1.175 92 G CA 0.697 45.791 45.100 -0.010 0.000 0.962 92 G HN 0.332 nan 8.290 nan 0.000 0.560 93 E N 0.468 120.664 120.200 -0.007 0.000 2.401 93 E HA 0.096 4.446 4.350 -0.000 0.000 0.199 93 E C 1.427 178.022 176.600 -0.007 0.000 1.023 93 E CA 1.827 58.224 56.400 -0.006 0.000 0.859 93 E CB -0.517 29.181 29.700 -0.003 0.000 0.780 93 E HN 1.458 nan 8.360 nan 0.000 0.523 94 R N -2.253 118.242 120.500 -0.009 0.000 3.407 94 R HA -0.101 4.239 4.340 -0.000 0.000 0.277 94 R C 0.364 176.662 176.300 -0.003 0.000 1.119 94 R CA 0.708 56.801 56.100 -0.011 0.000 0.750 94 R CB -2.918 27.369 30.300 -0.022 0.000 1.258 94 R HN 0.626 nan 8.270 nan 0.000 0.432 95 K N 0.798 121.199 120.400 0.002 0.000 2.297 95 K HA 0.481 4.801 4.320 -0.000 0.000 0.286 95 K C 1.394 178.000 176.600 0.011 0.000 1.053 95 K CA 0.430 56.721 56.287 0.007 0.000 0.940 95 K CB 0.720 33.224 32.500 0.006 0.000 1.019 95 K HN 0.735 nan 8.250 nan 0.000 0.475 96 G N 1.157 109.967 108.800 0.016 0.000 2.189 96 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.267 96 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.267 96 G C 0.457 175.372 174.900 0.026 0.000 0.975 96 G CA 0.657 45.770 45.100 0.021 0.000 0.644 96 G HN 1.609 nan 8.290 nan 0.000 0.537 97 I N -2.674 117.910 120.570 0.023 0.000 2.764 97 I HA 0.444 4.614 4.170 -0.000 0.000 0.294 97 I C 1.433 177.577 176.117 0.045 0.000 1.045 97 I CA -0.796 60.521 61.300 0.028 0.000 1.340 97 I CB 0.402 38.411 38.000 0.015 0.000 1.436 97 I HN -0.151 nan 8.210 nan 0.000 0.567 98 N N 2.117 120.852 118.700 0.059 0.000 2.104 98 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 98 N C 1.367 176.960 175.510 0.139 0.000 1.024 98 N CA 1.674 54.786 53.050 0.104 0.000 0.853 98 N CB -0.428 38.120 38.487 0.103 0.000 1.008 98 N HN 0.775 nan 8.380 nan 0.000 0.424 99 R N -2.124 118.397 120.500 0.035 0.000 2.147 99 R HA -0.202 4.138 4.340 -0.000 0.000 0.158 99 R C -0.733 175.420 176.300 -0.246 0.000 0.870 99 R CA 1.206 57.229 56.100 -0.129 0.000 1.862 99 R CB -1.336 28.842 30.300 -0.202 0.000 0.805 99 R HN 0.133 nan 8.270 nan 0.000 0.659 100 F N 0.476 120.450 119.950 0.039 0.000 2.404 100 F HA 0.579 5.106 4.527 -0.000 0.000 0.339 100 F C 1.046 176.879 175.800 0.054 0.000 1.105 100 F CA 0.320 58.350 58.000 0.050 0.000 1.087 100 F CB 1.913 40.944 39.000 0.052 0.000 1.143 100 F HN 0.168 nan 8.300 nan 0.000 0.491 101 G N 1.152 110.082 108.800 0.216 0.000 2.495 101 G HA2 0.500 4.460 3.960 -0.000 0.000 0.318 101 G HA3 0.500 4.460 3.960 -0.000 0.000 0.318 101 G C -2.121 172.897 174.900 0.197 0.000 1.257 101 G CA -0.539 44.663 45.100 0.171 0.000 0.962 101 G HN 0.592 nan 8.290 nan 0.000 0.483 102 D N 0.289 120.816 120.400 0.212 0.000 2.318 102 D HA 0.433 5.073 4.640 -0.000 0.000 0.233 102 D C -1.903 174.594 176.300 0.327 0.000 1.348 102 D CA -0.402 53.738 54.000 0.234 0.000 0.983 102 D CB 0.629 41.565 40.800 0.227 0.000 1.416 102 D HN 0.152 nan 8.370 nan 0.000 0.558 103 F N 1.915 121.941 119.950 0.127 0.000 2.578 103 F HA 0.642 5.169 4.527 -0.000 0.000 0.311 103 F C -0.754 175.161 175.800 0.193 0.000 1.094 103 F CA -0.318 57.765 58.000 0.139 0.000 0.923 103 F CB 2.469 41.524 39.000 0.091 0.000 1.230 103 F HN 0.096 nan 8.300 nan 0.000 0.450 104 T N 4.255 118.448 114.554 -0.602 0.000 2.823 104 T HA 0.805 5.155 4.350 -0.000 0.000 0.279 104 T C -1.034 173.248 174.700 -0.697 0.000 0.998 104 T CA -0.506 61.356 62.100 -0.396 0.000 0.994 104 T CB 1.246 69.952 68.868 -0.269 0.000 0.960 104 T HN 0.754 nan 8.240 nan 0.000 0.448 105 A N 5.026 127.733 122.820 -0.188 0.000 2.375 105 A HA 0.793 5.113 4.320 -0.000 0.000 0.295 105 A C -2.920 174.676 177.584 0.020 0.000 1.066 105 A CA -1.759 50.279 52.037 0.001 0.000 0.722 105 A CB 1.322 20.492 19.000 0.282 0.000 1.206 105 A HN 0.521 nan 8.150 nan 0.000 0.435 106 P HA 0.508 nan 4.420 nan 0.000 0.282 106 P C -1.147 176.160 177.300 0.011 0.000 1.249 106 P CA -0.420 62.686 63.100 0.009 0.000 0.806 106 P CB 1.582 33.282 31.700 -0.000 0.000 0.984 107 L N 3.277 124.486 121.223 -0.024 0.000 2.457 107 L HA 0.377 4.717 4.340 -0.000 0.000 0.266 107 L C 0.069 176.827 176.870 -0.187 0.000 0.979 107 L CA 0.291 55.069 54.840 -0.104 0.000 0.857 107 L CB -0.152 41.838 42.059 -0.116 0.000 1.213 107 L HN 0.377 nan 8.230 nan 0.000 0.418 108 D N 1.917 122.225 120.400 -0.153 0.000 4.072 108 D HA -0.314 4.326 4.640 -0.000 0.000 0.146 108 D C 1.113 177.412 176.300 -0.002 0.000 0.777 108 D CA 2.033 55.981 54.000 -0.086 0.000 1.099 108 D CB -0.309 40.406 40.800 -0.142 0.000 0.497 108 D HN 0.753 nan 8.370 nan 0.000 0.483 109 E N 2.198 122.438 120.200 0.066 0.000 2.385 109 E HA 0.266 4.616 4.350 -0.000 0.000 0.194 109 E C 0.727 177.368 176.600 0.069 0.000 1.013 109 E CA 0.907 57.353 56.400 0.078 0.000 0.866 109 E CB -0.120 29.644 29.700 0.108 0.000 0.832 109 E HN 0.480 nan 8.360 nan 0.000 0.500 110 A N 1.074 123.945 122.820 0.084 0.000 2.287 110 A HA 0.584 4.904 4.320 -0.000 0.000 0.273 110 A C -0.523 177.081 177.584 0.033 0.000 1.091 110 A CA -0.453 51.626 52.037 0.070 0.000 0.817 110 A CB 0.508 19.575 19.000 0.112 0.000 1.069 110 A HN 0.264 nan 8.150 nan 0.000 0.492 111 L N 1.583 122.821 121.223 0.025 0.000 2.849 111 L HA 0.405 4.745 4.340 -0.000 0.000 0.256 111 L C -1.816 175.059 176.870 0.008 0.000 0.951 111 L CA -0.063 54.781 54.840 0.006 0.000 1.003 111 L CB 1.276 43.330 42.059 -0.009 0.000 1.408 111 L HN 0.526 nan 8.230 nan 0.000 0.463 112 I N 3.625 124.205 120.570 0.018 0.000 2.433 112 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 112 I C -0.191 175.964 176.117 0.063 0.000 1.001 112 I CA -0.434 60.882 61.300 0.027 0.000 1.119 112 I CB 1.573 39.583 38.000 0.017 0.000 1.289 112 I HN 0.670 nan 8.210 nan 0.000 0.438 113 H N 6.003 125.049 119.070 -0.040 0.000 2.556 113 H HA 0.566 5.122 4.556 -0.000 0.000 0.310 113 H C -1.557 173.783 175.328 0.019 0.000 1.057 113 H CA -0.513 55.519 56.048 -0.027 0.000 1.264 113 H CB 1.596 31.336 29.762 -0.036 0.000 1.404 113 H HN 0.343 nan 8.280 nan 0.000 0.462 114 V N 4.409 124.203 119.914 -0.199 0.000 2.435 114 V HA 0.232 4.352 4.120 -0.000 0.000 0.290 114 V C 0.019 175.972 176.094 -0.236 0.000 1.030 114 V CA -0.529 61.673 62.300 -0.163 0.000 0.881 114 V CB 1.547 33.413 31.823 0.071 0.000 0.983 114 V HN 0.745 nan 8.190 nan 0.000 0.445 115 S N 4.955 120.556 115.700 -0.165 0.000 2.775 115 S HA 0.718 5.188 4.470 -0.000 0.000 0.277 115 S C -0.876 173.803 174.600 0.132 0.000 1.156 115 S CA -0.574 57.620 58.200 -0.011 0.000 1.081 115 S CB 0.645 63.817 63.200 -0.046 0.000 1.054 115 S HN 0.658 nan 8.310 nan 0.000 0.482 116 L N 2.077 123.387 121.223 0.146 0.000 2.303 116 L HA 1.024 5.364 4.340 -0.000 0.000 0.266 116 L C -0.732 176.199 176.870 0.101 0.000 1.011 116 L CA -0.649 54.264 54.840 0.122 0.000 0.818 116 L CB 1.405 43.530 42.059 0.110 0.000 1.326 116 L HN 0.426 nan 8.230 nan 0.000 0.435 117 D N 0.661 121.051 120.400 -0.017 0.000 2.936 117 D HA 0.382 5.022 4.640 -0.000 0.000 0.238 117 D C -1.253 174.907 176.300 -0.234 0.000 1.248 117 D CA -0.250 53.568 54.000 -0.304 0.000 0.903 117 D CB 1.501 42.120 40.800 -0.302 0.000 1.544 117 D HN 0.720 nan 8.370 nan 0.000 0.543 118 L N 3.669 124.726 121.223 -0.278 0.000 2.404 118 L HA 0.218 4.558 4.340 -0.000 0.000 0.277 118 L C 1.251 178.026 176.870 -0.157 0.000 1.184 118 L CA -0.121 54.623 54.840 -0.160 0.000 1.013 118 L CB 0.099 42.080 42.059 -0.129 0.000 1.318 118 L HN 0.481 nan 8.230 nan 0.000 0.435 119 S N -0.616 115.017 115.700 -0.112 0.000 2.497 119 S HA 0.159 4.629 4.470 -0.000 0.000 0.218 119 S C 1.509 176.082 174.600 -0.045 0.000 1.023 119 S CA 0.294 58.441 58.200 -0.087 0.000 0.913 119 S CB 0.625 63.791 63.200 -0.056 0.000 0.800 119 S HN 0.742 nan 8.310 nan 0.000 0.505 120 G N 1.628 110.407 108.800 -0.035 0.000 2.148 120 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 120 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 120 G C -0.045 174.851 174.900 -0.007 0.000 0.981 120 G CA 0.005 45.094 45.100 -0.019 0.000 0.670 120 G HN 0.593 nan 8.290 nan 0.000 0.528 121 R N 0.484 120.983 120.500 -0.001 0.000 2.502 121 R HA 0.417 4.757 4.340 -0.000 0.000 0.298 121 R C -2.898 173.423 176.300 0.034 0.000 1.018 121 R CA -1.813 54.298 56.100 0.017 0.000 0.899 121 R CB 2.810 33.122 30.300 0.021 0.000 1.181 121 R HN 0.118 nan 8.270 nan 0.000 0.444 122 P HA 0.107 nan 4.420 nan 0.000 0.281 122 P C -1.479 175.889 177.300 0.113 0.000 1.252 122 P CA -0.177 62.949 63.100 0.043 0.000 0.778 122 P CB 0.725 32.432 31.700 0.012 0.000 0.895 123 Y N 3.286 123.552 120.300 -0.057 0.000 2.376 123 Y HA 0.453 5.003 4.550 -0.000 0.000 0.321 123 Y C -2.107 173.721 175.900 -0.121 0.000 1.189 123 Y CA -1.148 56.911 58.100 -0.069 0.000 1.069 123 Y CB 1.445 39.870 38.460 -0.057 0.000 1.292 123 Y HN 0.243 nan 8.280 nan 0.000 0.430 124 L N 5.765 126.610 121.223 -0.630 0.000 2.313 124 L HA 0.861 5.201 4.340 -0.000 0.000 0.283 124 L C -0.262 176.211 176.870 -0.661 0.000 1.013 124 L CA -0.167 54.390 54.840 -0.472 0.000 0.816 124 L CB 1.679 43.574 42.059 -0.272 0.000 1.236 124 L HN 0.827 nan 8.230 nan 0.000 0.419 125 G N 3.752 112.435 108.800 -0.195 0.000 2.716 125 G HA2 0.271 4.231 3.960 -0.000 0.000 0.333 125 G HA3 0.271 4.231 3.960 -0.000 0.000 0.333 125 G C -1.676 173.320 174.900 0.159 0.000 1.168 125 G CA -0.226 44.967 45.100 0.156 0.000 1.064 125 G HN 0.510 nan 8.290 nan 0.000 0.479 126 Y N 2.648 122.921 120.300 -0.046 0.000 2.417 126 Y HA 0.359 4.909 4.550 0.000 0.000 0.336 126 Y C -0.072 175.822 175.900 -0.010 0.000 0.961 126 Y CA -1.506 56.564 58.100 -0.051 0.000 1.215 126 Y CB 1.061 39.480 38.460 -0.069 0.000 1.120 126 Y HN 0.531 nan 8.280 nan 0.000 0.499 127 N N 5.565 124.127 118.700 -0.230 0.000 2.818 127 N HA 0.298 5.038 4.740 -0.000 0.000 0.301 127 N C -1.774 173.565 175.510 -0.286 0.000 1.821 127 N CA -0.326 52.621 53.050 -0.172 0.000 0.930 127 N CB 0.840 39.295 38.487 -0.054 0.000 1.263 127 N HN 0.355 nan 8.380 nan 0.000 0.487 128 L N 0.889 121.798 121.223 -0.524 0.000 2.349 128 L HA 0.644 4.984 4.340 -0.000 0.000 0.278 128 L C -0.441 176.289 176.870 -0.233 0.000 0.996 128 L CA -0.348 54.218 54.840 -0.457 0.000 0.825 128 L CB 1.350 42.934 42.059 -0.792 0.000 1.243 128 L HN 0.323 nan 8.230 nan 0.000 0.412 129 E N 5.884 126.023 120.200 -0.102 0.000 2.114 129 E HA 0.569 4.919 4.350 -0.000 0.000 0.266 129 E C -0.874 175.728 176.600 0.003 0.000 0.896 129 E CA -0.375 56.009 56.400 -0.027 0.000 0.750 129 E CB 1.140 30.829 29.700 -0.017 0.000 1.121 129 E HN 0.606 nan 8.360 nan 0.000 0.413 130 I N 4.284 124.874 120.570 0.033 0.000 2.312 130 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 130 I C -1.224 174.912 176.117 0.031 0.000 1.008 130 I CA -2.013 59.314 61.300 0.046 0.000 1.226 130 I CB 2.192 40.238 38.000 0.078 0.000 1.371 130 I HN 0.499 nan 8.210 nan 0.000 0.468 131 P HA -0.028 nan 4.420 nan 0.000 0.237 131 P C 0.337 177.642 177.300 0.008 0.000 1.178 131 P CA 0.751 63.859 63.100 0.014 0.000 0.766 131 P CB -0.115 31.593 31.700 0.013 0.000 0.876 132 T N -4.439 110.120 114.554 0.008 0.000 2.907 132 T HA 0.334 4.684 4.350 -0.000 0.000 0.292 132 T C 0.730 175.423 174.700 -0.012 0.000 1.043 132 T CA -0.659 61.438 62.100 -0.004 0.000 1.003 132 T CB 2.185 71.047 68.868 -0.010 0.000 1.084 132 T HN -0.178 nan 8.240 nan 0.000 0.483 133 Q N 0.097 119.884 119.800 -0.021 0.000 2.389 133 Q HA 0.229 4.569 4.340 -0.000 0.000 0.204 133 Q C 0.412 176.377 176.000 -0.058 0.000 0.944 133 Q CA 0.596 56.380 55.803 -0.033 0.000 0.908 133 Q CB 0.322 29.043 28.738 -0.029 0.000 1.002 133 Q HN 0.468 nan 8.270 nan 0.000 0.493 134 R N -0.324 120.142 120.500 -0.058 0.000 2.566 134 R HA 0.293 4.633 4.340 -0.000 0.000 0.271 134 R C -1.692 174.556 176.300 -0.087 0.000 1.071 134 R CA -0.403 55.651 56.100 -0.077 0.000 0.915 134 R CB 2.200 32.466 30.300 -0.057 0.000 1.228 134 R HN -0.113 nan 8.270 nan 0.000 0.449 135 V N 1.937 121.761 119.914 -0.149 0.000 2.293 135 V HA 0.757 4.877 4.120 -0.000 0.000 0.275 135 V C 0.889 176.893 176.094 -0.150 0.000 1.021 135 V CA 0.147 62.328 62.300 -0.198 0.000 0.815 135 V CB 0.261 31.826 31.823 -0.431 0.000 1.025 135 V HN 1.055 nan 8.190 nan 0.000 0.448 136 G N 5.016 113.781 108.800 -0.059 0.000 2.557 136 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.292 136 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.292 136 G C 0.856 175.755 174.900 -0.002 0.000 1.162 136 G CA 1.079 46.172 45.100 -0.011 0.000 0.964 136 G HN 1.927 nan 8.290 nan 0.000 0.541 137 T N -2.668 111.909 114.554 0.038 0.000 3.174 137 T HA 0.493 4.843 4.350 -0.000 0.000 0.269 137 T C 0.177 174.924 174.700 0.079 0.000 1.017 137 T CA 0.696 62.822 62.100 0.043 0.000 0.899 137 T CB 0.264 69.162 68.868 0.050 0.000 1.077 137 T HN 0.991 nan 8.240 nan 0.000 0.552 138 Y N 2.945 123.187 120.300 -0.097 0.000 2.425 138 Y HA 0.428 4.978 4.550 0.000 0.000 0.347 138 Y C 0.100 175.935 175.900 -0.109 0.000 0.976 138 Y CA -1.990 56.048 58.100 -0.103 0.000 1.190 138 Y CB 0.352 38.703 38.460 -0.182 0.000 1.136 138 Y HN 0.143 nan 8.280 nan 0.000 0.517 139 D N 3.523 123.683 120.400 -0.401 0.000 2.493 139 D HA -0.081 4.559 4.640 -0.000 0.000 0.240 139 D C 0.658 176.633 176.300 -0.541 0.000 1.142 139 D CA 0.782 54.565 54.000 -0.362 0.000 0.872 139 D CB 1.514 42.157 40.800 -0.261 0.000 1.173 139 D HN 0.755 nan 8.370 nan 0.000 0.467 140 T N 3.062 117.460 114.554 -0.260 0.000 3.065 140 T HA -0.032 4.318 4.350 -0.000 0.000 0.252 140 T C 1.619 176.294 174.700 -0.043 0.000 1.099 140 T CA 0.484 62.501 62.100 -0.138 0.000 1.063 140 T CB 0.169 69.012 68.868 -0.042 0.000 0.948 140 T HN 0.433 nan 8.240 nan 0.000 0.506 141 Q N 0.289 120.053 119.800 -0.061 0.000 2.291 141 Q HA 0.040 4.380 4.340 -0.000 0.000 0.205 141 Q C 1.569 177.569 176.000 0.001 0.000 0.970 141 Q CA 0.748 56.552 55.803 0.002 0.000 0.876 141 Q CB -0.073 28.671 28.738 0.010 0.000 0.935 141 Q HN 0.344 nan 8.270 nan 0.000 0.455 142 L N -0.361 120.805 121.223 -0.095 0.000 2.376 142 L HA -0.114 4.226 4.340 -0.000 0.000 0.219 142 L C 1.984 178.941 176.870 0.145 0.000 1.133 142 L CA 0.979 55.787 54.840 -0.053 0.000 0.816 142 L CB -0.474 41.407 42.059 -0.297 0.000 0.933 142 L HN 0.047 nan 8.230 nan 0.000 0.449 143 V N -0.486 119.555 119.914 0.211 0.000 2.255 143 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 143 V C 2.503 178.741 176.094 0.240 0.000 1.051 143 V CA 2.004 64.528 62.300 0.374 0.000 1.018 143 V CB -0.576 31.537 31.823 0.482 0.000 0.641 143 V HN 0.525 nan 8.190 nan 0.000 0.445 144 E N -0.631 119.512 120.200 -0.095 0.000 2.097 144 E HA -0.319 4.031 4.350 -0.000 0.000 0.196 144 E C 2.353 178.828 176.600 -0.207 0.000 1.000 144 E CA 1.643 57.653 56.400 -0.650 0.000 0.804 144 E CB -0.201 29.058 29.700 -0.734 0.000 0.740 144 E HN 0.689 nan 8.360 nan 0.000 0.454 145 H N -0.566 118.424 119.070 -0.133 0.000 2.389 145 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 145 H C 1.769 177.052 175.328 -0.075 0.000 1.081 145 H CA 1.472 57.452 56.048 -0.113 0.000 1.345 145 H CB -0.437 29.234 29.762 -0.150 0.000 1.393 145 H HN 0.279 nan 8.280 nan 0.000 0.520 146 F N 0.248 120.190 119.950 -0.014 0.000 2.046 146 F HA -0.230 4.297 4.527 -0.000 0.000 0.297 146 F C 2.081 177.739 175.800 -0.237 0.000 1.123 146 F CA 1.710 59.613 58.000 -0.162 0.000 1.199 146 F CB -0.855 38.012 39.000 -0.221 0.000 0.972 146 F HN 0.056 nan 8.300 nan 0.000 0.474 147 F N -0.071 119.867 119.950 -0.020 0.000 2.325 147 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 147 F C 2.497 178.158 175.800 -0.232 0.000 1.090 147 F CA 1.113 58.981 58.000 -0.220 0.000 1.392 147 F CB -0.620 38.241 39.000 -0.231 0.000 1.053 147 F HN 0.079 nan 8.300 nan 0.000 0.521 148 Q N 0.023 119.803 119.800 -0.033 0.000 2.172 148 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 148 Q C 2.057 178.012 176.000 -0.075 0.000 0.964 148 Q CA 1.807 57.555 55.803 -0.091 0.000 0.855 148 Q CB -0.282 28.364 28.738 -0.153 0.000 0.918 148 Q HN 0.143 nan 8.270 nan 0.000 0.444 149 S N -0.451 115.211 115.700 -0.063 0.000 2.439 149 S HA 0.078 4.548 4.470 -0.000 0.000 0.224 149 S C 1.586 176.092 174.600 -0.158 0.000 1.029 149 S CA 0.408 58.562 58.200 -0.077 0.000 0.946 149 S CB -0.170 62.999 63.200 -0.053 0.000 0.797 149 S HN 0.492 nan 8.310 nan 0.000 0.504 150 L N 1.246 122.309 121.223 -0.266 0.000 2.083 150 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 150 L C 2.009 178.808 176.870 -0.117 0.000 1.083 150 L CA 1.155 55.836 54.840 -0.265 0.000 0.752 150 L CB -0.145 41.677 42.059 -0.394 0.000 0.899 150 L HN 0.129 nan 8.230 nan 0.000 0.433 151 V N 0.065 119.929 119.914 -0.083 0.000 2.488 151 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 151 V C 2.104 178.174 176.094 -0.040 0.000 1.046 151 V CA 1.525 63.801 62.300 -0.040 0.000 1.053 151 V CB -0.566 31.234 31.823 -0.040 0.000 0.679 151 V HN 0.514 nan 8.190 nan 0.000 0.458 152 N N 0.526 119.195 118.700 -0.051 0.000 2.223 152 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 152 N C 1.960 177.450 175.510 -0.033 0.000 1.016 152 N CA 2.005 55.032 53.050 -0.038 0.000 0.863 152 N CB -0.458 38.007 38.487 -0.036 0.000 0.983 152 N HN 0.705 nan 8.380 nan 0.000 0.429 153 T N -3.536 110.991 114.554 -0.044 0.000 2.983 153 T HA 0.085 4.435 4.350 -0.000 0.000 0.250 153 T C 2.009 176.688 174.700 -0.035 0.000 1.037 153 T CA 0.902 62.978 62.100 -0.040 0.000 1.142 153 T CB -0.587 68.251 68.868 -0.051 0.000 0.876 153 T HN 0.027 nan 8.240 nan 0.000 0.455 154 S N 1.321 116.998 115.700 -0.038 0.000 2.387 154 S HA 0.095 4.565 4.470 -0.000 0.000 0.230 154 S C 1.659 176.247 174.600 -0.020 0.000 1.035 154 S CA 1.604 59.788 58.200 -0.026 0.000 1.014 154 S CB -1.448 61.746 63.200 -0.010 0.000 0.836 154 S HN 1.490 nan 8.310 nan 0.000 0.466 155 G N 1.320 110.110 108.800 -0.016 0.000 2.351 155 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.297 155 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.297 155 G C -0.365 174.528 174.900 -0.011 0.000 1.054 155 G CA 0.635 45.728 45.100 -0.012 0.000 1.123 155 G HN 0.601 nan 8.290 nan 0.000 0.512 156 M N 0.706 120.306 119.600 0.000 0.000 2.465 156 M HA 0.530 5.010 4.480 -0.000 0.000 0.316 156 M C -0.160 176.149 176.300 0.016 0.000 1.121 156 M CA -0.573 54.731 55.300 0.007 0.000 0.934 156 M CB 1.704 34.328 32.600 0.040 0.000 1.692 156 M HN 0.084 nan 8.290 nan 0.000 0.444 157 T N 5.190 119.749 114.554 0.007 0.000 2.811 157 T HA 0.443 4.793 4.350 -0.000 0.000 0.309 157 T C -0.718 173.962 174.700 -0.032 0.000 1.005 157 T CA -0.429 61.677 62.100 0.010 0.000 0.955 157 T CB 0.005 68.887 68.868 0.023 0.000 0.970 157 T HN 0.460 nan 8.240 nan 0.000 0.496 158 L N 4.256 125.425 121.223 -0.090 0.000 2.329 158 L HA 0.488 4.828 4.340 -0.000 0.000 0.279 158 L C -0.797 175.893 176.870 -0.299 0.000 1.014 158 L CA -0.479 54.302 54.840 -0.099 0.000 0.814 158 L CB 0.924 42.961 42.059 -0.037 0.000 1.257 158 L HN 0.552 nan 8.230 nan 0.000 0.424 159 H N 6.523 125.623 119.070 0.050 0.000 2.860 159 H HA 0.454 5.010 4.556 -0.000 0.000 0.312 159 H C -0.840 174.437 175.328 -0.084 0.000 0.995 159 H CA -0.337 55.724 56.048 0.023 0.000 1.311 159 H CB 1.465 31.249 29.762 0.036 0.000 1.478 159 H HN 0.510 nan 8.280 nan 0.000 0.508 160 I N 3.571 124.143 120.570 0.003 0.000 2.336 160 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 160 I C 0.243 176.311 176.117 -0.082 0.000 0.991 160 I CA -0.411 60.824 61.300 -0.109 0.000 1.227 160 I CB 1.121 38.986 38.000 -0.225 0.000 1.366 160 I HN 0.256 nan 8.210 nan 0.000 0.466 161 R N 5.295 125.760 120.500 -0.057 0.000 2.502 161 R HA 0.261 4.601 4.340 -0.000 0.000 0.298 161 R C -0.942 175.348 176.300 -0.017 0.000 1.018 161 R CA -0.721 55.373 56.100 -0.011 0.000 0.899 161 R CB 2.395 32.755 30.300 0.100 0.000 1.181 161 R HN 0.588 nan 8.270 nan 0.000 0.444 162 Q N 4.499 124.263 119.800 -0.059 0.000 2.361 162 Q HA 0.171 4.511 4.340 -0.000 0.000 0.250 162 Q C 0.349 176.336 176.000 -0.021 0.000 1.023 162 Q CA -0.086 55.689 55.803 -0.046 0.000 0.915 162 Q CB 0.825 29.519 28.738 -0.074 0.000 1.238 162 Q HN 0.677 nan 8.270 nan 0.000 0.451 163 L N 2.341 123.559 121.223 -0.008 0.000 2.375 163 L HA 0.355 4.695 4.340 -0.000 0.000 0.215 163 L C 0.499 177.363 176.870 -0.009 0.000 1.108 163 L CA 0.195 55.028 54.840 -0.012 0.000 0.830 163 L CB 0.247 42.293 42.059 -0.021 0.000 0.959 163 L HN 0.591 nan 8.230 nan 0.000 0.457 164 A N -0.647 122.173 122.820 -0.001 0.000 2.599 164 A HA 0.726 5.046 4.320 -0.000 0.000 0.294 164 A C -0.726 176.874 177.584 0.026 0.000 1.055 164 A CA 0.115 52.159 52.037 0.010 0.000 0.683 164 A CB 1.339 20.346 19.000 0.011 0.000 1.278 164 A HN 0.041 nan 8.150 nan 0.000 0.412 165 G N -0.027 108.795 108.800 0.036 0.000 2.380 165 G HA2 0.484 4.444 3.960 -0.000 0.000 0.305 165 G HA3 0.484 4.444 3.960 -0.000 0.000 0.305 165 G C -0.642 174.289 174.900 0.052 0.000 1.672 165 G CA 0.224 45.358 45.100 0.058 0.000 0.904 165 G HN 0.685 nan 8.290 nan 0.000 0.686 166 E N 0.185 120.426 120.200 0.067 0.000 2.756 166 E HA 0.104 4.454 4.350 -0.000 0.000 0.192 166 E C 0.853 177.472 176.600 0.031 0.000 1.022 166 E CA -0.496 55.930 56.400 0.044 0.000 1.224 166 E CB 0.339 30.065 29.700 0.042 0.000 1.252 166 E HN 0.387 nan 8.360 nan 0.000 0.494 167 N N 1.050 119.761 118.700 0.018 0.000 2.475 167 N HA 0.016 4.756 4.740 -0.000 0.000 0.267 167 N C 0.351 175.877 175.510 0.027 0.000 1.169 167 N CA 0.236 53.249 53.050 -0.061 0.000 0.947 167 N CB 1.428 39.699 38.487 -0.361 0.000 1.061 167 N HN -0.025 nan 8.380 nan 0.000 0.466 168 S N 2.513 118.239 115.700 0.043 0.000 2.368 168 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 168 S C 1.460 176.169 174.600 0.182 0.000 1.029 168 S CA 0.869 59.126 58.200 0.096 0.000 0.988 168 S CB -0.442 62.794 63.200 0.060 0.000 0.838 168 S HN 0.769 nan 8.310 nan 0.000 0.462 169 H N 0.772 119.904 119.070 0.103 0.000 2.387 169 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 169 H C 1.888 177.426 175.328 0.349 0.000 1.099 169 H CA 2.058 58.258 56.048 0.254 0.000 1.315 169 H CB -0.253 29.629 29.762 0.199 0.000 1.380 169 H HN 0.605 nan 8.280 nan 0.000 0.513 170 H N -1.067 118.100 119.070 0.162 0.000 2.357 170 H HA -0.058 4.498 4.556 0.000 0.000 0.301 170 H C 2.340 177.716 175.328 0.079 0.000 1.082 170 H CA 1.011 57.117 56.048 0.096 0.000 1.342 170 H CB 0.202 30.028 29.762 0.107 0.000 1.389 170 H HN 0.317 nan 8.280 nan 0.000 0.511 171 I N 0.599 121.307 120.570 0.230 0.000 2.286 171 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 171 I C 1.991 178.213 176.117 0.175 0.000 1.115 171 I CA 1.177 62.573 61.300 0.160 0.000 1.392 171 I CB -0.064 38.010 38.000 0.123 0.000 1.065 171 I HN 0.226 nan 8.210 nan 0.000 0.418 172 I N 0.171 120.884 120.570 0.240 0.000 2.333 172 I HA -0.230 3.940 4.170 -0.000 0.000 0.246 172 I C 2.535 178.855 176.117 0.338 0.000 1.106 172 I CA 1.195 62.708 61.300 0.354 0.000 1.411 172 I CB -0.360 37.941 38.000 0.502 0.000 1.082 172 I HN 0.180 nan 8.210 nan 0.000 0.420 173 E N 1.337 121.635 120.200 0.163 0.000 2.110 173 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 173 E C 2.247 178.890 176.600 0.071 0.000 0.988 173 E CA 1.244 57.665 56.400 0.036 0.000 0.804 173 E CB 0.005 29.637 29.700 -0.113 0.000 0.745 173 E HN 0.489 nan 8.360 nan 0.000 0.458 174 A N -0.148 122.724 122.820 0.087 0.000 1.968 174 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 174 A C 2.311 179.954 177.584 0.099 0.000 1.169 174 A CA 1.581 53.661 52.037 0.070 0.000 0.638 174 A CB -0.607 18.431 19.000 0.062 0.000 0.812 174 A HN 0.261 nan 8.150 nan 0.000 0.446 175 T N -0.679 113.946 114.554 0.118 0.000 2.708 175 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 175 T C 1.429 176.178 174.700 0.083 0.000 1.037 175 T CA 1.546 63.675 62.100 0.047 0.000 1.146 175 T CB -0.408 68.459 68.868 -0.001 0.000 0.865 175 T HN 0.443 nan 8.240 nan 0.000 0.435 176 F N 1.247 121.307 119.950 0.183 0.000 2.365 176 F HA 0.093 4.620 4.527 -0.000 0.000 0.300 176 F C 2.340 178.228 175.800 0.146 0.000 1.090 176 F CA 0.793 58.942 58.000 0.249 0.000 1.408 176 F CB -0.123 38.940 39.000 0.106 0.000 1.060 176 F HN 0.041 nan 8.300 nan 0.000 0.534 177 K N -0.185 120.300 120.400 0.142 0.000 2.031 177 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 177 K C 2.324 178.997 176.600 0.123 0.000 1.049 177 K CA 1.048 57.294 56.287 -0.068 0.000 0.939 177 K CB -0.318 32.084 32.500 -0.163 0.000 0.717 177 K HN 0.181 nan 8.250 nan 0.000 0.438 178 A N 0.730 123.684 122.820 0.223 0.000 1.929 178 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 178 A C 1.925 179.689 177.584 0.301 0.000 1.176 178 A CA 0.919 53.168 52.037 0.354 0.000 0.628 178 A CB -0.577 18.593 19.000 0.284 0.000 0.816 178 A HN 0.364 nan 8.150 nan 0.000 0.444 179 F N 1.286 121.303 119.950 0.111 0.000 2.102 179 F HA -0.064 4.463 4.527 0.000 0.000 0.298 179 F C 2.432 178.344 175.800 0.187 0.000 1.105 179 F CA 1.118 59.181 58.000 0.105 0.000 1.239 179 F CB -0.594 38.451 39.000 0.074 0.000 0.991 179 F HN 0.235 nan 8.300 nan 0.000 0.474 180 A N 0.765 123.645 122.820 0.099 0.000 1.902 180 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 180 A C 2.348 179.940 177.584 0.014 0.000 1.181 180 A CA 1.606 53.705 52.037 0.103 0.000 0.623 180 A CB -0.683 18.463 19.000 0.244 0.000 0.818 180 A HN 0.462 nan 8.150 nan 0.000 0.443 181 R N -0.703 119.772 120.500 -0.042 0.000 2.235 181 R HA 0.085 4.425 4.340 -0.000 0.000 0.213 181 R C 2.176 178.387 176.300 -0.147 0.000 1.059 181 R CA 0.820 56.802 56.100 -0.196 0.000 0.997 181 R CB -0.240 29.792 30.300 -0.446 0.000 0.884 181 R HN 0.517 nan 8.270 nan 0.000 0.462 182 A N 0.883 123.690 122.820 -0.022 0.000 1.975 182 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 182 A C 2.042 179.621 177.584 -0.009 0.000 1.170 182 A CA 0.409 52.471 52.037 0.043 0.000 0.656 182 A CB -0.168 18.905 19.000 0.121 0.000 0.821 182 A HN 0.157 nan 8.150 nan 0.000 0.449 183 L N -0.589 120.579 121.223 -0.092 0.000 2.027 183 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 183 L C 2.805 179.753 176.870 0.130 0.000 1.074 183 L CA 1.791 56.599 54.840 -0.053 0.000 0.745 183 L CB -0.399 41.544 42.059 -0.194 0.000 0.898 183 L HN 0.566 nan 8.230 nan 0.000 0.433 184 R N 0.059 120.652 120.500 0.155 0.000 2.103 184 R HA -0.304 4.036 4.340 -0.000 0.000 0.234 184 R C 2.257 178.566 176.300 0.014 0.000 1.132 184 R CA 2.392 58.508 56.100 0.027 0.000 0.925 184 R CB -0.592 29.581 30.300 -0.212 0.000 0.842 184 R HN 0.350 nan 8.270 nan 0.000 0.430 185 Q N -0.443 119.348 119.800 -0.015 0.000 2.142 185 Q HA -0.267 4.073 4.340 -0.000 0.000 0.213 185 Q C 1.951 177.978 176.000 0.045 0.000 1.004 185 Q CA 2.556 58.367 55.803 0.013 0.000 0.883 185 Q CB -0.280 28.476 28.738 0.030 0.000 0.939 185 Q HN 0.608 nan 8.270 nan 0.000 0.413 186 A N -0.523 122.327 122.820 0.050 0.000 2.014 186 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 186 A C 1.968 179.570 177.584 0.029 0.000 1.163 186 A CA 1.646 53.709 52.037 0.043 0.000 0.652 186 A CB -0.376 18.633 19.000 0.015 0.000 0.808 186 A HN 0.625 nan 8.150 nan 0.000 0.449 187 T N -2.670 111.912 114.554 0.046 0.000 3.044 187 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 187 T C 0.619 175.348 174.700 0.049 0.000 1.081 187 T CA -0.077 62.052 62.100 0.049 0.000 1.040 187 T CB 0.036 68.956 68.868 0.088 0.000 0.962 187 T HN 0.488 nan 8.240 nan 0.000 0.506 188 E N 2.299 122.523 120.200 0.041 0.000 2.416 188 E HA 0.309 4.659 4.350 -0.000 0.000 0.254 188 E C 0.302 176.918 176.600 0.027 0.000 1.241 188 E CA -0.070 56.345 56.400 0.025 0.000 0.969 188 E CB 0.562 30.268 29.700 0.009 0.000 0.999 188 E HN 0.493 nan 8.360 nan 0.000 0.481 189 T N -1.500 113.066 114.554 0.020 0.000 2.943 189 T HA 0.296 4.646 4.350 -0.000 0.000 0.284 189 T C -0.602 174.112 174.700 0.024 0.000 1.015 189 T CA -1.005 61.108 62.100 0.022 0.000 1.042 189 T CB 1.510 70.388 68.868 0.016 0.000 1.055 189 T HN 0.299 nan 8.240 nan 0.000 0.500 190 D N 2.072 122.488 120.400 0.027 0.000 2.462 190 D HA 0.386 5.026 4.640 -0.000 0.000 0.245 190 D C -2.557 173.758 176.300 0.025 0.000 1.122 190 D CA -2.298 51.720 54.000 0.031 0.000 0.864 190 D CB 1.285 42.112 40.800 0.044 0.000 1.098 190 D HN 0.275 nan 8.370 nan 0.000 0.541 191 P HA 0.209 nan 4.420 nan 0.000 0.257 191 P C -0.015 177.296 177.300 0.017 0.000 1.359 191 P CA 0.207 63.317 63.100 0.016 0.000 1.239 191 P CB -0.304 31.404 31.700 0.012 0.000 1.549 192 R N 0.000 120.511 120.500 0.018 0.000 2.786 192 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 192 R CA 0.000 56.112 56.100 0.020 0.000 0.921 192 R CB 0.000 30.315 30.300 0.025 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535