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 3of6_1_A DATA FIRST_RESID 2 DATA SEQUENCE MGVSQSPRYK VAKRGQDVAL RcDPISGHVS LFWYQQALGQ GPEFLTYFQN DATA SEQUENCE EAQLDKSGLP SDRFFAERPE GSVSTLKIQR TQQEDSAVYL cASSLGQAYX DATA SEQUENCE XXXEQYFGPG TRLTVTEDLK NVFPPEVAVF EPSEAEISHT QKATLVcLAT DATA SEQUENCE GFYPDHVELS WWVNGKEVHS GVSTDPQPLK EQPALNDSRY CLSSRLRVSA DATA SEQUENCE TFWQNPRNHF RcQVQFYGLS ENDEWTQDRA KPVTQIVSAE AWGR 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.261 176.300 -0.065 0.000 1.140 2 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 2 M CB 0.000 32.552 32.600 -0.081 0.000 1.302 3 G N 0.614 109.370 108.800 -0.074 0.000 3.226 3 G HA2 0.596 4.556 3.960 0.000 0.000 0.190 3 G HA3 0.596 4.556 3.960 0.000 0.000 0.190 3 G C 0.036 174.854 174.900 -0.137 0.000 1.988 3 G CA 0.554 45.574 45.100 -0.133 0.000 0.859 3 G HN 1.705 nan 8.290 nan 0.000 0.631 4 V N 1.719 121.560 119.914 -0.122 0.000 2.455 4 V HA 0.455 4.575 4.120 0.000 0.000 0.273 4 V C 0.201 176.254 176.094 -0.069 0.000 1.045 4 V CA -0.248 61.983 62.300 -0.116 0.000 0.976 4 V CB 0.468 32.229 31.823 -0.104 0.000 0.993 4 V HN 0.691 nan 8.190 nan 0.000 0.475 5 S N 4.942 120.598 115.700 -0.073 0.000 2.513 5 S HA 0.779 5.249 4.470 0.000 0.000 0.299 5 S C -0.904 173.667 174.600 -0.048 0.000 1.087 5 S CA -0.943 57.228 58.200 -0.048 0.000 1.012 5 S CB 2.118 65.296 63.200 -0.037 0.000 1.044 5 S HN 0.680 nan 8.310 nan 0.000 0.485 6 Q N 0.856 120.637 119.800 -0.033 0.000 2.433 6 Q HA 0.786 5.126 4.340 0.000 0.000 0.279 6 Q C -1.275 174.722 176.000 -0.005 0.000 1.105 6 Q CA -1.012 54.781 55.803 -0.016 0.000 0.815 6 Q CB 2.384 31.114 28.738 -0.013 0.000 1.403 6 Q HN 0.960 nan 8.270 nan 0.000 0.435 7 S N -0.175 115.535 115.700 0.017 0.000 2.562 7 S HA 0.630 5.100 4.470 0.000 0.000 0.274 7 S C -2.986 171.626 174.600 0.020 0.000 1.160 7 S CA -1.278 56.928 58.200 0.011 0.000 0.933 7 S CB 1.728 64.935 63.200 0.011 0.000 1.100 7 S HN 0.253 nan 8.310 nan 0.000 0.468 8 P HA 0.529 nan 4.420 nan 0.000 0.278 8 P C 0.349 177.616 177.300 -0.055 0.000 1.266 8 P CA -0.861 62.237 63.100 -0.003 0.000 0.807 8 P CB 0.706 32.414 31.700 0.013 0.000 1.094 9 R N -0.413 120.018 120.500 -0.116 0.000 2.127 9 R HA 0.061 4.402 4.340 0.000 0.000 0.217 9 R C -0.016 175.897 176.300 -0.645 0.000 1.074 9 R CA 1.210 57.099 56.100 -0.353 0.000 0.991 9 R CB -0.129 29.959 30.300 -0.352 0.000 0.895 9 R HN 0.527 nan 8.270 nan 0.000 0.450 10 Y N 0.032 120.213 120.300 -0.199 0.000 2.346 10 Y HA 0.370 4.920 4.550 0.000 0.000 0.332 10 Y C -0.568 175.312 175.900 -0.034 0.000 0.985 10 Y CA -1.230 56.824 58.100 -0.077 0.000 1.112 10 Y CB 1.834 40.140 38.460 -0.256 0.000 1.170 10 Y HN -0.321 nan 8.280 nan 0.000 0.447 11 K N 2.499 122.983 120.400 0.140 0.000 2.578 11 K HA 0.649 4.969 4.320 0.000 0.000 0.250 11 K C -2.206 174.370 176.600 -0.040 0.000 0.955 11 K CA -0.679 55.624 56.287 0.026 0.000 0.825 11 K CB 1.788 34.308 32.500 0.032 0.000 1.151 11 K HN 0.482 nan 8.250 nan 0.000 0.432 12 V N 3.701 123.538 119.914 -0.129 0.000 2.417 12 V HA 0.946 5.066 4.120 0.000 0.000 0.291 12 V C -1.076 175.005 176.094 -0.022 0.000 1.024 12 V CA 0.009 62.235 62.300 -0.123 0.000 0.861 12 V CB 1.003 32.693 31.823 -0.223 0.000 0.985 12 V HN 0.951 nan 8.190 nan 0.000 0.436 13 A N 5.955 128.788 122.820 0.022 0.000 2.532 13 A HA 0.765 5.085 4.320 0.000 0.000 0.290 13 A C -0.870 176.752 177.584 0.065 0.000 1.143 13 A CA -0.957 51.102 52.037 0.037 0.000 0.728 13 A CB 1.762 20.773 19.000 0.019 0.000 1.317 13 A HN 0.885 nan 8.150 nan 0.000 0.414 14 K N 0.458 120.893 120.400 0.058 0.000 2.098 14 K HA 0.430 4.750 4.320 0.000 0.000 0.261 14 K C 0.210 176.839 176.600 0.048 0.000 0.987 14 K CA -0.611 55.714 56.287 0.064 0.000 0.916 14 K CB 0.883 33.415 32.500 0.054 0.000 1.039 14 K HN 0.741 nan 8.250 nan 0.000 0.455 15 R N 1.483 122.016 120.500 0.054 0.000 2.522 15 R HA 0.058 4.398 4.340 0.000 0.000 0.284 15 R C 0.517 176.832 176.300 0.026 0.000 1.032 15 R CA 1.655 57.781 56.100 0.043 0.000 1.049 15 R CB -0.006 30.325 30.300 0.051 0.000 0.956 15 R HN 0.909 nan 8.270 nan 0.000 0.422 16 G N 2.507 111.316 108.800 0.015 0.000 2.175 16 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 16 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 16 G C -0.118 174.781 174.900 -0.001 0.000 0.982 16 G CA 0.325 45.428 45.100 0.006 0.000 0.641 16 G HN 0.641 nan 8.290 nan 0.000 0.527 17 Q N 1.698 121.497 119.800 -0.002 0.000 2.398 17 Q HA 0.435 4.775 4.340 0.000 0.000 0.251 17 Q C -0.192 175.790 176.000 -0.030 0.000 0.999 17 Q CA -0.589 55.209 55.803 -0.008 0.000 0.874 17 Q CB 0.569 29.309 28.738 0.003 0.000 1.215 17 Q HN 0.483 nan 8.270 nan 0.000 0.470 18 D N 2.756 123.134 120.400 -0.037 0.000 2.455 18 D HA 0.090 4.730 4.640 0.000 0.000 0.241 18 D C 0.241 176.493 176.300 -0.080 0.000 1.138 18 D CA -0.049 53.911 54.000 -0.065 0.000 0.877 18 D CB 0.959 41.739 40.800 -0.033 0.000 1.187 18 D HN 0.268 nan 8.370 nan 0.000 0.451 19 V N -1.931 117.902 119.914 -0.135 0.000 3.158 19 V HA 0.964 5.084 4.120 0.000 0.000 0.315 19 V C -0.615 175.360 176.094 -0.199 0.000 1.148 19 V CA -1.037 61.182 62.300 -0.135 0.000 1.042 19 V CB 1.304 33.054 31.823 -0.122 0.000 1.101 19 V HN 1.030 nan 8.190 nan 0.000 0.448 20 A N 1.468 124.185 122.820 -0.171 0.000 2.488 20 A HA 0.868 5.188 4.320 0.000 0.000 0.298 20 A C -1.202 176.289 177.584 -0.156 0.000 1.044 20 A CA -0.631 51.283 52.037 -0.206 0.000 0.693 20 A CB 1.378 20.285 19.000 -0.155 0.000 1.272 20 A HN 0.998 nan 8.150 nan 0.000 0.402 21 L N 0.667 121.777 121.223 -0.188 0.000 2.301 21 L HA 0.988 5.328 4.340 0.000 0.000 0.264 21 L C 0.548 177.422 176.870 0.006 0.000 1.016 21 L CA -1.033 53.764 54.840 -0.072 0.000 0.821 21 L CB 1.819 43.843 42.059 -0.058 0.000 1.346 21 L HN 1.030 nan 8.230 nan 0.000 0.429 22 R N -0.104 120.465 120.500 0.114 0.000 2.808 22 R HA 0.783 5.123 4.340 0.000 0.000 0.272 22 R C -1.480 174.922 176.300 0.170 0.000 0.995 22 R CA -0.589 55.591 56.100 0.134 0.000 0.917 22 R CB 1.244 31.568 30.300 0.041 0.000 1.217 22 R HN 0.784 nan 8.270 nan 0.000 0.471 23 c N 1.533 120.201 118.600 0.113 0.000 2.701 23 c HA 0.689 5.259 4.570 0.000 0.000 0.336 23 c C -1.762 172.287 174.090 -0.068 0.000 1.123 23 c CA -0.549 55.766 56.329 -0.023 0.000 1.326 23 c CB 1.384 43.775 42.510 -0.199 0.000 1.833 23 c HN 0.925 nan 8.230 nan 0.000 0.473 24 D N 6.243 126.592 120.400 -0.086 0.000 2.458 24 D HA 0.450 5.090 4.640 0.000 0.000 0.258 24 D C -2.191 174.030 176.300 -0.131 0.000 1.134 24 D CA -1.343 52.600 54.000 -0.095 0.000 0.915 24 D CB 1.355 42.114 40.800 -0.070 0.000 1.028 24 D HN 0.376 nan 8.370 nan 0.000 0.508 25 P HA 0.103 nan 4.420 nan 0.000 0.272 25 P C 0.320 177.463 177.300 -0.261 0.000 1.248 25 P CA -0.233 62.736 63.100 -0.218 0.000 0.799 25 P CB 0.769 32.354 31.700 -0.191 0.000 0.997 26 I N -0.107 120.184 120.570 -0.465 0.000 2.692 26 I HA -0.018 4.152 4.170 0.000 0.000 0.284 26 I C 0.675 176.648 176.117 -0.240 0.000 1.159 26 I CA 0.139 61.155 61.300 -0.473 0.000 1.423 26 I CB 0.061 37.554 38.000 -0.844 0.000 1.380 26 I HN 0.238 nan 8.210 nan 0.000 0.580 27 S N 4.326 119.960 115.700 -0.109 0.000 2.525 27 S HA 0.246 4.716 4.470 0.000 0.000 0.285 27 S C 1.026 175.662 174.600 0.059 0.000 1.283 27 S CA 0.476 58.659 58.200 -0.028 0.000 1.072 27 S CB 0.696 63.874 63.200 -0.038 0.000 0.867 27 S HN 1.115 nan 8.310 nan 0.000 0.492 28 G N 2.122 110.953 108.800 0.052 0.000 2.141 28 G HA2 -0.190 3.770 3.960 0.000 0.000 0.231 28 G HA3 -0.190 3.770 3.960 0.000 0.000 0.231 28 G C -0.191 174.726 174.900 0.028 0.000 0.984 28 G CA -0.388 44.729 45.100 0.029 0.000 0.660 28 G HN 0.815 nan 8.290 nan 0.000 0.525 29 H N 0.181 119.202 119.070 -0.081 0.000 2.594 29 H HA 0.378 4.934 4.556 0.000 0.000 0.304 29 H C 1.396 176.693 175.328 -0.053 0.000 1.068 29 H CA -0.073 55.935 56.048 -0.066 0.000 1.308 29 H CB 1.931 31.655 29.762 -0.062 0.000 1.409 29 H HN 0.029 nan 8.280 nan 0.000 0.460 30 V N 2.829 122.749 119.914 0.009 0.000 2.453 30 V HA -0.124 3.996 4.120 0.000 0.000 0.247 30 V C 1.068 177.159 176.094 -0.004 0.000 1.048 30 V CA 1.199 63.505 62.300 0.009 0.000 1.049 30 V CB 0.035 31.870 31.823 0.020 0.000 0.672 30 V HN 0.524 nan 8.190 nan 0.000 0.457 31 S N -0.466 115.244 115.700 0.018 0.000 2.687 31 S HA 0.748 5.218 4.470 0.000 0.000 0.283 31 S C -0.597 173.859 174.600 -0.240 0.000 1.170 31 S CA -0.295 57.820 58.200 -0.141 0.000 1.008 31 S CB 2.076 65.295 63.200 0.033 0.000 1.026 31 S HN 0.264 nan 8.310 nan 0.000 0.541 32 L N 1.905 122.765 121.223 -0.605 0.000 2.526 32 L HA 0.590 4.930 4.340 0.000 0.000 0.263 32 L C -2.108 174.414 176.870 -0.582 0.000 0.943 32 L CA -0.551 54.042 54.840 -0.411 0.000 0.859 32 L CB 1.139 43.069 42.059 -0.216 0.000 1.313 32 L HN 0.639 nan 8.230 nan 0.000 0.406 33 F N 1.809 121.771 119.950 0.020 0.000 2.577 33 F HA 0.550 5.077 4.527 0.000 0.000 0.318 33 F C -0.999 174.720 175.800 -0.134 0.000 1.065 33 F CA -0.472 57.584 58.000 0.094 0.000 0.929 33 F CB 1.756 40.951 39.000 0.326 0.000 1.237 33 F HN 0.301 nan 8.300 nan 0.000 0.468 34 W N 1.534 122.855 121.300 0.035 0.000 2.683 34 W HA 0.636 5.296 4.660 0.000 0.000 0.329 34 W C -1.382 174.987 176.519 -0.250 0.000 1.037 34 W CA -0.568 56.775 57.345 -0.003 0.000 1.232 34 W CB 1.434 30.877 29.460 -0.028 0.000 1.390 34 W HN 0.337 nan 8.180 nan 0.000 0.465 35 Y N 0.838 121.357 120.300 0.364 0.000 2.662 35 Y HA 0.504 5.054 4.550 0.000 0.000 0.335 35 Y C -0.283 175.744 175.900 0.213 0.000 1.066 35 Y CA -1.297 56.945 58.100 0.236 0.000 1.116 35 Y CB 2.341 40.929 38.460 0.213 0.000 1.308 35 Y HN 0.260 nan 8.280 nan 0.000 0.502 36 Q N 1.692 121.644 119.800 0.253 0.000 2.295 36 Q HA 0.326 4.666 4.340 0.000 0.000 0.259 36 Q C -1.938 174.037 176.000 -0.041 0.000 0.966 36 Q CA -0.645 55.150 55.803 -0.014 0.000 0.763 36 Q CB 1.416 30.107 28.738 -0.079 0.000 1.283 36 Q HN 0.709 nan 8.270 nan 0.000 0.445 37 Q N 1.823 121.559 119.800 -0.107 0.000 2.314 37 Q HA 0.756 5.096 4.340 0.000 0.000 0.259 37 Q C -1.222 174.710 176.000 -0.112 0.000 0.951 37 Q CA -0.413 55.338 55.803 -0.088 0.000 0.909 37 Q CB 2.047 30.731 28.738 -0.090 0.000 1.236 37 Q HN 0.615 nan 8.270 nan 0.000 0.444 38 A N 2.441 125.218 122.820 -0.071 0.000 2.486 38 A HA 0.564 4.884 4.320 0.000 0.000 0.300 38 A C -0.115 177.456 177.584 -0.021 0.000 1.048 38 A CA -0.650 51.356 52.037 -0.052 0.000 0.696 38 A CB 0.861 19.831 19.000 -0.050 0.000 1.278 38 A HN 0.863 nan 8.150 nan 0.000 0.405 39 L N 0.714 121.934 121.223 -0.005 0.000 4.232 39 L HA -0.321 4.019 4.340 0.000 0.000 0.415 39 L C 1.431 178.301 176.870 -0.000 0.000 1.168 39 L CA 0.865 55.710 54.840 0.008 0.000 0.966 39 L CB -1.817 40.251 42.059 0.014 0.000 2.052 39 L HN 2.320 nan 8.230 nan 0.000 0.887 40 G N -2.066 106.726 108.800 -0.013 0.000 2.179 40 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 40 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 40 G C 0.386 175.270 174.900 -0.026 0.000 0.977 40 G CA 0.565 45.653 45.100 -0.020 0.000 0.641 40 G HN 0.407 nan 8.290 nan 0.000 0.533 41 Q N 0.908 120.695 119.800 -0.021 0.000 2.421 41 Q HA 0.455 4.795 4.340 0.000 0.000 0.255 41 Q C 1.266 177.248 176.000 -0.030 0.000 1.013 41 Q CA 0.544 56.336 55.803 -0.018 0.000 0.895 41 Q CB 0.512 29.247 28.738 -0.005 0.000 1.271 41 Q HN 0.560 nan 8.270 nan 0.000 0.460 42 G N 2.381 111.164 108.800 -0.028 0.000 2.690 42 G HA2 0.123 4.083 3.960 0.000 0.000 0.239 42 G HA3 0.123 4.083 3.960 0.000 0.000 0.239 42 G C -2.079 172.809 174.900 -0.020 0.000 1.233 42 G CA -0.747 44.326 45.100 -0.045 0.000 0.847 42 G HN 0.438 nan 8.290 nan 0.000 0.588 43 P HA 0.018 nan 4.420 nan 0.000 0.256 43 P C -0.269 177.177 177.300 0.244 0.000 1.189 43 P CA 0.422 63.537 63.100 0.026 0.000 0.808 43 P CB 0.534 32.090 31.700 -0.240 0.000 0.793 44 E N 4.200 124.549 120.200 0.249 0.000 2.152 44 E HA 0.136 4.486 4.350 0.000 0.000 0.285 44 E C -0.478 176.326 176.600 0.340 0.000 1.043 44 E CA -0.917 55.639 56.400 0.261 0.000 0.839 44 E CB 0.179 29.954 29.700 0.126 0.000 1.069 44 E HN 0.223 nan 8.360 nan 0.000 0.399 45 F N 4.796 124.870 119.950 0.208 0.000 2.628 45 F HA -0.046 4.481 4.527 0.000 0.000 0.362 45 F C 0.020 175.795 175.800 -0.042 0.000 1.148 45 F CA 0.746 58.710 58.000 -0.060 0.000 1.352 45 F CB 0.465 39.463 39.000 -0.004 0.000 1.081 45 F HN 0.554 nan 8.300 nan 0.000 0.605 46 L N 1.564 122.176 121.223 -1.020 0.000 3.112 46 L HA 0.274 4.614 4.340 0.000 0.000 0.166 46 L C 0.398 176.812 176.870 -0.761 0.000 1.170 46 L CA 0.273 54.760 54.840 -0.588 0.000 0.854 46 L CB 0.143 42.047 42.059 -0.258 0.000 1.424 46 L HN 0.624 nan 8.230 nan 0.000 0.542 47 T N -1.797 112.283 114.554 -0.790 0.000 2.865 47 T HA 0.496 4.846 4.350 0.000 0.000 0.294 47 T C -2.180 172.455 174.700 -0.108 0.000 1.119 47 T CA -0.325 61.570 62.100 -0.341 0.000 1.007 47 T CB 1.809 70.601 68.868 -0.126 0.000 1.225 47 T HN 0.069 nan 8.240 nan 0.000 0.515 48 Y N 1.530 121.838 120.300 0.013 0.000 2.406 48 Y HA 0.703 5.253 4.550 0.000 0.000 0.340 48 Y C -2.083 173.719 175.900 -0.163 0.000 0.975 48 Y CA -1.446 56.700 58.100 0.076 0.000 1.056 48 Y CB 1.297 39.929 38.460 0.288 0.000 1.210 48 Y HN 0.623 nan 8.280 nan 0.000 0.448 49 F N 5.037 124.494 119.950 -0.821 0.000 2.427 49 F HA 0.371 4.898 4.527 0.000 0.000 0.348 49 F C -0.545 174.684 175.800 -0.952 0.000 1.125 49 F CA -0.604 57.008 58.000 -0.647 0.000 0.989 49 F CB 1.769 40.588 39.000 -0.301 0.000 1.165 49 F HN 0.467 nan 8.300 nan 0.000 0.442 50 Q N 4.603 124.134 119.800 -0.448 0.000 2.413 50 Q HA 0.333 4.673 4.340 0.000 0.000 0.258 50 Q C -0.657 175.329 176.000 -0.023 0.000 1.037 50 Q CA -0.452 55.221 55.803 -0.216 0.000 0.764 50 Q CB 0.300 29.066 28.738 0.046 0.000 1.217 50 Q HN 0.519 nan 8.270 nan 0.000 0.490 51 N N 4.241 122.932 118.700 -0.016 0.000 2.614 51 N HA -0.277 4.463 4.740 0.000 0.000 0.276 51 N C -0.696 174.846 175.510 0.054 0.000 1.119 51 N CA 1.575 54.634 53.050 0.016 0.000 0.742 51 N CB -0.844 37.657 38.487 0.024 0.000 0.900 51 N HN 1.065 nan 8.380 nan 0.000 0.549 52 E N -3.448 116.802 120.200 0.083 0.000 3.065 52 E HA -0.319 4.031 4.350 0.000 0.000 0.277 52 E C -0.619 176.137 176.600 0.261 0.000 1.008 52 E CA 1.523 58.009 56.400 0.143 0.000 0.864 52 E CB -1.523 28.209 29.700 0.053 0.000 1.439 52 E HN 0.710 nan 8.360 nan 0.000 0.445 53 A N 0.979 123.937 122.820 0.229 0.000 2.353 53 A HA 0.485 4.805 4.320 0.000 0.000 0.299 53 A C -0.452 177.077 177.584 -0.092 0.000 1.089 53 A CA -0.580 51.512 52.037 0.092 0.000 0.736 53 A CB 1.430 20.463 19.000 0.056 0.000 1.195 53 A HN 0.255 nan 8.150 nan 0.000 0.447 54 Q N 1.869 121.499 119.800 -0.282 0.000 2.293 54 Q HA 0.352 4.692 4.340 0.000 0.000 0.263 54 Q C 0.011 175.951 176.000 -0.101 0.000 1.002 54 Q CA 0.109 55.651 55.803 -0.434 0.000 0.910 54 Q CB 0.788 29.194 28.738 -0.554 0.000 1.185 54 Q HN 0.757 nan 8.270 nan 0.000 0.401 55 L N 1.507 122.775 121.223 0.075 0.000 2.808 55 L HA 0.351 4.691 4.340 0.000 0.000 0.246 55 L C -0.221 176.739 176.870 0.149 0.000 1.153 55 L CA -0.034 54.898 54.840 0.153 0.000 0.956 55 L CB 0.576 42.784 42.059 0.249 0.000 1.270 55 L HN 0.524 nan 8.230 nan 0.000 0.528 56 D N 0.534 121.041 120.400 0.178 0.000 2.871 56 D HA 0.218 4.858 4.640 0.000 0.000 0.209 56 D C -0.627 175.802 176.300 0.216 0.000 1.292 56 D CA -0.296 53.821 54.000 0.196 0.000 0.869 56 D CB 1.438 42.382 40.800 0.240 0.000 1.663 56 D HN -0.086 nan 8.370 nan 0.000 0.557 57 K N 1.805 122.301 120.400 0.161 0.000 3.012 57 K HA 0.244 4.564 4.320 0.000 0.000 0.207 57 K C 0.599 177.279 176.600 0.133 0.000 1.130 57 K CA -0.253 56.102 56.287 0.113 0.000 1.021 57 K CB 0.847 33.369 32.500 0.036 0.000 0.736 57 K HN 0.095 nan 8.250 nan 0.000 0.448 58 S N 0.240 116.080 115.700 0.233 0.000 2.395 58 S HA -0.071 4.399 4.470 0.000 0.000 0.225 58 S C 1.963 176.670 174.600 0.178 0.000 1.027 58 S CA 1.208 59.512 58.200 0.173 0.000 0.965 58 S CB 0.047 63.330 63.200 0.139 0.000 0.812 58 S HN 0.630 nan 8.310 nan 0.000 0.482 59 G N 1.152 110.119 108.800 0.277 0.000 2.509 59 G HA2 -0.014 3.946 3.960 0.000 0.000 0.218 59 G HA3 -0.014 3.946 3.960 0.000 0.000 0.218 59 G C 0.435 175.329 174.900 -0.010 0.000 1.124 59 G CA 0.010 45.204 45.100 0.158 0.000 0.776 59 G HN 0.379 nan 8.290 nan 0.000 0.547 60 L N 1.971 123.171 121.223 -0.038 0.000 2.456 60 L HA 0.355 4.695 4.340 0.000 0.000 0.277 60 L C -0.970 175.854 176.870 -0.077 0.000 1.124 60 L CA -1.780 52.993 54.840 -0.111 0.000 0.880 60 L CB 1.282 43.302 42.059 -0.065 0.000 1.192 60 L HN -0.095 nan 8.230 nan 0.000 0.463 61 P HA 0.082 nan 4.420 nan 0.000 0.213 61 P C -0.308 176.992 177.300 0.000 0.000 1.176 61 P CA 0.502 63.568 63.100 -0.058 0.000 0.894 61 P CB 0.324 31.977 31.700 -0.079 0.000 0.771 62 S N -0.821 114.896 115.700 0.028 0.000 2.565 62 S HA 0.396 4.866 4.470 0.000 0.000 0.290 62 S C 0.869 175.619 174.600 0.249 0.000 1.150 62 S CA 0.133 58.437 58.200 0.173 0.000 1.058 62 S CB 1.035 64.415 63.200 0.300 0.000 1.032 62 S HN 0.271 nan 8.310 nan 0.000 0.510 63 D N 1.077 121.588 120.400 0.186 0.000 2.363 63 D HA -0.002 4.638 4.640 0.000 0.000 0.226 63 D C 1.627 178.058 176.300 0.219 0.000 1.020 63 D CA 0.517 54.618 54.000 0.168 0.000 0.892 63 D CB -0.310 40.543 40.800 0.087 0.000 0.900 63 D HN 0.529 nan 8.370 nan 0.000 0.531 64 R N -1.050 119.607 120.500 0.262 0.000 2.189 64 R HA 0.114 4.454 4.340 0.000 0.000 0.223 64 R C 0.000 176.401 176.300 0.168 0.000 1.092 64 R CA 0.253 56.442 56.100 0.148 0.000 0.989 64 R CB -0.135 30.159 30.300 -0.009 0.000 0.876 64 R HN 0.442 nan 8.270 nan 0.000 0.457 65 F N 1.044 121.063 119.950 0.116 0.000 2.375 65 F HA 0.289 4.816 4.527 0.000 0.000 0.333 65 F C -0.015 175.879 175.800 0.157 0.000 1.104 65 F CA -0.905 57.093 58.000 -0.004 0.000 1.149 65 F CB 0.820 39.756 39.000 -0.106 0.000 1.190 65 F HN -0.131 nan 8.300 nan 0.000 0.533 66 F N 0.455 120.401 119.950 -0.006 0.000 2.749 66 F HA 0.726 5.253 4.527 0.000 0.000 0.339 66 F C -1.183 174.565 175.800 -0.085 0.000 1.211 66 F CA -1.307 56.672 58.000 -0.035 0.000 1.099 66 F CB 0.055 39.039 39.000 -0.027 0.000 1.359 66 F HN 0.558 nan 8.300 nan 0.000 0.549 67 A N 3.345 126.151 122.820 -0.024 0.000 2.325 67 A HA 0.832 5.152 4.320 0.000 0.000 0.333 67 A C -0.732 177.007 177.584 0.258 0.000 1.155 67 A CA -0.581 51.425 52.037 -0.050 0.000 0.814 67 A CB 1.166 20.075 19.000 -0.152 0.000 1.206 67 A HN 0.895 nan 8.150 nan 0.000 0.482 68 E N 0.945 121.222 120.200 0.128 0.000 2.293 68 E HA 0.615 4.965 4.350 0.000 0.000 0.270 68 E C -0.876 175.640 176.600 -0.140 0.000 0.879 68 E CA -0.895 55.598 56.400 0.155 0.000 0.756 68 E CB 1.924 31.696 29.700 0.120 0.000 1.208 68 E HN 0.535 nan 8.360 nan 0.000 0.428 69 R N 3.410 123.779 120.500 -0.218 0.000 2.681 69 R HA 0.252 4.592 4.340 0.000 0.000 0.277 69 R C -2.124 174.110 176.300 -0.110 0.000 1.563 69 R CA -1.626 54.254 56.100 -0.367 0.000 1.673 69 R CB 0.536 30.303 30.300 -0.888 0.000 1.258 69 R HN 0.424 nan 8.270 nan 0.000 0.650 70 P HA -0.109 nan 4.420 nan 0.000 0.215 70 P C 1.264 178.551 177.300 -0.022 0.000 1.157 70 P CA 1.702 64.797 63.100 -0.008 0.000 0.863 70 P CB 0.324 32.023 31.700 -0.002 0.000 0.787 71 E N -0.682 119.493 120.200 -0.041 0.000 2.204 71 E HA -0.001 4.349 4.350 0.000 0.000 0.195 71 E C 1.779 178.353 176.600 -0.043 0.000 0.990 71 E CA 1.584 57.961 56.400 -0.038 0.000 0.821 71 E CB -1.795 27.879 29.700 -0.044 0.000 0.750 71 E HN 0.331 nan 8.360 nan 0.000 0.477 72 G N -1.012 107.750 108.800 -0.063 0.000 2.199 72 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 72 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 72 G C 1.300 176.154 174.900 -0.076 0.000 0.982 72 G CA 1.322 46.386 45.100 -0.060 0.000 0.632 72 G HN 1.260 nan 8.290 nan 0.000 0.529 73 S N -1.273 114.378 115.700 -0.081 0.000 2.687 73 S HA 0.580 5.050 4.470 0.000 0.000 0.247 73 S C 0.164 174.704 174.600 -0.100 0.000 1.050 73 S CA 0.897 59.048 58.200 -0.082 0.000 1.063 73 S CB 0.649 63.813 63.200 -0.059 0.000 1.039 73 S HN 0.814 nan 8.310 nan 0.000 0.580 74 V N 1.576 121.424 119.914 -0.110 0.000 2.623 74 V HA 0.627 4.747 4.120 0.000 0.000 0.304 74 V C -0.416 175.593 176.094 -0.140 0.000 1.054 74 V CA -0.660 61.578 62.300 -0.103 0.000 0.882 74 V CB 1.573 33.355 31.823 -0.068 0.000 1.002 74 V HN 0.234 nan 8.190 nan 0.000 0.424 75 S N 2.910 118.540 115.700 -0.118 0.000 2.621 75 S HA 0.832 5.302 4.470 0.000 0.000 0.302 75 S C -0.509 174.110 174.600 0.032 0.000 1.093 75 S CA -0.281 57.846 58.200 -0.122 0.000 1.017 75 S CB 1.848 64.995 63.200 -0.089 0.000 1.077 75 S HN 0.794 nan 8.310 nan 0.000 0.517 76 T N 3.670 118.208 114.554 -0.027 0.000 3.170 76 T HA 0.340 4.691 4.350 0.000 0.000 0.315 76 T C -1.447 173.099 174.700 -0.257 0.000 0.967 76 T CA -0.388 61.667 62.100 -0.075 0.000 1.024 76 T CB 0.958 69.778 68.868 -0.080 0.000 1.018 76 T HN 0.502 nan 8.240 nan 0.000 0.449 77 L N 3.501 124.439 121.223 -0.475 0.000 2.257 77 L HA 0.777 5.118 4.340 0.000 0.000 0.290 77 L C 0.059 176.528 176.870 -0.669 0.000 1.044 77 L CA -0.176 54.215 54.840 -0.749 0.000 0.810 77 L CB -0.117 41.138 42.059 -1.341 0.000 1.193 77 L HN 0.663 nan 8.230 nan 0.000 0.425 78 K N 5.658 125.530 120.400 -0.880 0.000 2.203 78 K HA 0.818 5.138 4.320 0.000 0.000 0.251 78 K C -0.903 175.087 176.600 -1.016 0.000 0.944 78 K CA -0.282 55.423 56.287 -0.969 0.000 0.829 78 K CB 1.366 33.167 32.500 -1.164 0.000 1.125 78 K HN 0.694 nan 8.250 nan 0.000 0.430 79 I N 3.172 123.337 120.570 -0.674 0.000 2.493 79 I HA 0.176 4.346 4.170 0.000 0.000 0.279 79 I C -0.093 175.816 176.117 -0.346 0.000 1.045 79 I CA -0.684 60.215 61.300 -0.668 0.000 1.106 79 I CB 1.819 39.285 38.000 -0.890 0.000 1.216 79 I HN 0.677 nan 8.210 nan 0.000 0.459 80 Q N 5.950 125.679 119.800 -0.119 0.000 2.314 80 Q HA 0.316 4.656 4.340 0.000 0.000 0.258 80 Q C -0.108 175.845 176.000 -0.078 0.000 0.954 80 Q CA -0.650 55.142 55.803 -0.018 0.000 0.890 80 Q CB 0.674 29.470 28.738 0.097 0.000 1.210 80 Q HN 0.340 nan 8.270 nan 0.000 0.410 81 R N -0.019 120.450 120.500 -0.053 0.000 3.188 81 R HA -0.154 4.186 4.340 0.000 0.000 0.247 81 R C -0.262 176.004 176.300 -0.056 0.000 0.918 81 R CA 0.614 56.691 56.100 -0.038 0.000 0.629 81 R CB -2.964 27.327 30.300 -0.015 0.000 1.087 81 R HN 0.782 nan 8.270 nan 0.000 0.462 82 T N -0.301 114.203 114.554 -0.084 0.000 2.937 82 T HA 0.345 4.695 4.350 0.000 0.000 0.316 82 T C 0.713 175.413 174.700 0.001 0.000 1.079 82 T CA 1.027 63.078 62.100 -0.082 0.000 1.131 82 T CB 0.689 69.510 68.868 -0.078 0.000 1.000 82 T HN 0.640 nan 8.240 nan 0.000 0.549 83 Q N 2.181 122.008 119.800 0.045 0.000 2.962 83 Q HA 0.453 4.793 4.340 0.000 0.000 0.282 83 Q C 1.333 177.399 176.000 0.109 0.000 1.058 83 Q CA -0.289 55.561 55.803 0.078 0.000 0.854 83 Q CB 0.212 29.004 28.738 0.089 0.000 1.441 83 Q HN 0.864 nan 8.270 nan 0.000 0.497 84 Q N 0.159 120.025 119.800 0.109 0.000 2.172 84 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 84 Q C 1.475 177.554 176.000 0.133 0.000 0.964 84 Q CA 1.334 57.210 55.803 0.121 0.000 0.855 84 Q CB 0.487 29.289 28.738 0.107 0.000 0.918 84 Q HN 0.885 nan 8.270 nan 0.000 0.444 85 E N 0.711 120.991 120.200 0.134 0.000 2.515 85 E HA -0.149 4.201 4.350 0.000 0.000 0.201 85 E C 0.084 176.799 176.600 0.193 0.000 1.071 85 E CA 0.714 57.197 56.400 0.138 0.000 0.880 85 E CB 0.055 29.830 29.700 0.125 0.000 0.828 85 E HN 0.320 nan 8.360 nan 0.000 0.540 86 D N 0.838 121.381 120.400 0.239 0.000 2.367 86 D HA 0.026 4.666 4.640 0.000 0.000 0.207 86 D C -0.044 176.438 176.300 0.302 0.000 1.034 86 D CA 0.171 54.391 54.000 0.365 0.000 0.861 86 D CB 0.212 41.215 40.800 0.337 0.000 0.943 86 D HN -0.079 nan 8.370 nan 0.000 0.515 87 S N 1.074 116.890 115.700 0.194 0.000 2.670 87 S HA 0.473 4.943 4.470 0.000 0.000 0.328 87 S C 0.230 174.876 174.600 0.078 0.000 1.179 87 S CA -0.244 58.051 58.200 0.157 0.000 1.194 87 S CB -0.031 63.259 63.200 0.150 0.000 1.359 87 S HN 0.313 nan 8.310 nan 0.000 0.555 88 A N 2.802 125.633 122.820 0.020 0.000 2.515 88 A HA 0.715 5.035 4.320 0.000 0.000 0.299 88 A C -1.222 176.232 177.584 -0.217 0.000 1.179 88 A CA -0.703 51.241 52.037 -0.154 0.000 0.656 88 A CB 0.889 19.711 19.000 -0.297 0.000 1.306 88 A HN 0.364 nan 8.150 nan 0.000 0.459 89 V N 1.463 121.227 119.914 -0.250 0.000 2.318 89 V HA 0.337 4.457 4.120 0.000 0.000 0.271 89 V C -1.335 174.662 176.094 -0.162 0.000 1.030 89 V CA -0.098 62.111 62.300 -0.151 0.000 0.844 89 V CB -0.101 31.653 31.823 -0.115 0.000 1.015 89 V HN 0.603 nan 8.190 nan 0.000 0.460 90 Y N 5.375 125.746 120.300 0.119 0.000 2.404 90 Y HA 0.499 5.049 4.550 0.000 0.000 0.344 90 Y C 0.402 176.450 175.900 0.246 0.000 0.995 90 Y CA -0.298 57.941 58.100 0.232 0.000 1.201 90 Y CB 0.620 39.260 38.460 0.301 0.000 1.151 90 Y HN 0.440 nan 8.280 nan 0.000 0.517 91 L N 3.124 124.566 121.223 0.365 0.000 2.387 91 L HA 0.617 4.957 4.340 0.000 0.000 0.266 91 L C -0.385 176.581 176.870 0.160 0.000 1.059 91 L CA -0.937 54.053 54.840 0.251 0.000 0.801 91 L CB 1.580 43.773 42.059 0.223 0.000 1.223 91 L HN 0.657 nan 8.230 nan 0.000 0.456 92 c N 1.418 120.020 118.600 0.004 0.000 2.535 92 c HA 0.895 5.465 4.570 0.000 0.000 0.319 92 c C -0.289 173.753 174.090 -0.080 0.000 1.171 92 c CA -0.304 55.835 56.329 -0.317 0.000 1.394 92 c CB 0.599 42.694 42.510 -0.692 0.000 1.990 92 c HN 0.894 nan 8.230 nan 0.000 0.466 93 A N 3.957 126.746 122.820 -0.052 0.000 2.413 93 A HA 0.987 5.307 4.320 0.000 0.000 0.307 93 A C -0.436 177.215 177.584 0.112 0.000 1.087 93 A CA -0.102 51.863 52.037 -0.121 0.000 0.750 93 A CB 1.707 20.495 19.000 -0.353 0.000 1.296 93 A HN 1.845 nan 8.150 nan 0.000 0.423 94 S N 0.019 115.786 115.700 0.111 0.000 2.564 94 S HA 0.910 5.380 4.470 0.000 0.000 0.274 94 S C -0.526 174.409 174.600 0.558 0.000 1.124 94 S CA 0.118 58.466 58.200 0.247 0.000 0.869 94 S CB 1.520 64.707 63.200 -0.021 0.000 1.105 94 S HN 2.191 nan 8.310 nan 0.000 0.472 95 S N 0.904 116.966 115.700 0.604 0.000 2.615 95 S HA 0.495 4.965 4.470 0.000 0.000 0.269 95 S C 0.239 174.828 174.600 -0.018 0.000 1.161 95 S CA -1.150 57.273 58.200 0.372 0.000 0.817 95 S CB 0.179 63.639 63.200 0.434 0.000 1.131 95 S HN 0.646 nan 8.310 nan 0.000 0.467 96 L N 0.812 121.867 121.223 -0.280 0.000 2.456 96 L HA 0.375 4.716 4.340 0.000 0.000 0.224 96 L C 1.289 178.090 176.870 -0.115 0.000 1.148 96 L CA 0.982 55.554 54.840 -0.448 0.000 0.825 96 L CB -0.958 40.545 42.059 -0.927 0.000 0.937 96 L HN 1.016 nan 8.230 nan 0.000 0.450 97 G N -2.898 106.088 108.800 0.309 0.000 2.322 97 G HA2 0.312 4.272 3.960 0.000 0.000 0.295 97 G HA3 0.312 4.272 3.960 0.000 0.000 0.295 97 G C -0.229 174.995 174.900 0.540 0.000 1.369 97 G CA 0.010 45.403 45.100 0.488 0.000 0.821 97 G HN -0.223 nan 8.290 nan 0.000 0.536 98 Q N -1.490 118.557 119.800 0.412 0.000 2.515 98 Q HA 0.594 4.934 4.340 0.000 0.000 0.214 98 Q C 1.442 177.528 176.000 0.144 0.000 0.971 98 Q CA 1.987 58.007 55.803 0.362 0.000 0.952 98 Q CB 0.107 28.965 28.738 0.200 0.000 0.999 98 Q HN 2.190 nan 8.270 nan 0.000 0.524 99 A N -1.169 121.655 122.820 0.008 0.000 2.616 99 A HA 0.630 4.950 4.320 0.000 0.000 0.294 99 A C -0.510 176.731 177.584 -0.571 0.000 1.091 99 A CA -0.341 51.517 52.037 -0.299 0.000 0.971 99 A CB 0.344 19.097 19.000 -0.413 0.000 1.222 99 A HN 0.450 nan 8.150 nan 0.000 0.521 106 Q N 1.085 120.786 119.800 -0.166 0.000 2.306 106 Q HA 0.557 4.897 4.340 0.000 0.000 0.265 106 Q C -1.049 174.685 176.000 -0.443 0.000 1.022 106 Q CA -0.851 54.802 55.803 -0.249 0.000 0.853 106 Q CB 2.006 30.452 28.738 -0.486 0.000 1.327 106 Q HN 0.418 nan 8.270 nan 0.000 0.449 107 Y N 1.012 121.160 120.300 -0.253 0.000 2.328 107 Y HA 0.397 4.947 4.550 0.000 0.000 0.336 107 Y C -0.728 174.972 175.900 -0.333 0.000 0.960 107 Y CA -0.589 57.400 58.100 -0.185 0.000 1.134 107 Y CB 0.866 39.283 38.460 -0.071 0.000 1.166 107 Y HN 0.496 nan 8.280 nan 0.000 0.464 108 F N 1.162 121.154 119.950 0.071 0.000 2.399 108 F HA 0.700 5.227 4.527 0.000 0.000 0.328 108 F C 0.992 176.791 175.800 -0.002 0.000 1.084 108 F CA -0.606 57.399 58.000 0.008 0.000 1.053 108 F CB 1.264 40.238 39.000 -0.044 0.000 1.209 108 F HN 0.547 nan 8.300 nan 0.000 0.502 109 G N 0.921 109.813 108.800 0.154 0.000 2.613 109 G HA2 0.422 4.382 3.960 0.000 0.000 0.303 109 G HA3 0.422 4.382 3.960 0.000 0.000 0.303 109 G C -2.084 172.841 174.900 0.042 0.000 1.312 109 G CA -1.352 43.781 45.100 0.056 0.000 1.036 109 G HN 0.405 nan 8.290 nan 0.000 0.513 110 P HA 0.087 nan 4.420 nan 0.000 0.217 110 P C 1.067 178.325 177.300 -0.070 0.000 1.148 110 P CA 1.847 64.924 63.100 -0.037 0.000 0.828 110 P CB -0.069 31.599 31.700 -0.052 0.000 0.783 111 G N -2.139 106.634 108.800 -0.045 0.000 2.710 111 G HA2 -0.081 3.879 3.960 0.000 0.000 0.668 111 G HA3 -0.081 3.879 3.960 0.000 0.000 0.668 111 G C -0.792 174.065 174.900 -0.071 0.000 1.320 111 G CA -0.518 44.565 45.100 -0.028 0.000 0.860 111 G HN 0.081 nan 8.290 nan 0.000 0.538 112 T N 0.674 115.230 114.554 0.004 0.000 2.963 112 T HA 0.496 4.846 4.350 0.000 0.000 0.328 112 T C 0.396 175.097 174.700 0.001 0.000 1.048 112 T CA -0.521 61.573 62.100 -0.011 0.000 1.033 112 T CB 1.074 70.020 68.868 0.130 0.000 1.010 112 T HN 0.747 nan 8.240 nan 0.000 0.469 113 R N 3.644 124.039 120.500 -0.176 0.000 2.296 113 R HA 0.443 4.783 4.340 0.000 0.000 0.323 113 R C -0.835 175.540 176.300 0.124 0.000 1.067 113 R CA -0.511 55.519 56.100 -0.118 0.000 0.946 113 R CB 0.126 30.213 30.300 -0.355 0.000 0.991 113 R HN 0.368 nan 8.270 nan 0.000 0.448 114 L N 3.672 125.000 121.223 0.174 0.000 2.329 114 L HA 0.514 4.854 4.340 0.000 0.000 0.279 114 L C -1.192 175.816 176.870 0.229 0.000 1.014 114 L CA 0.086 55.071 54.840 0.241 0.000 0.814 114 L CB 2.486 44.730 42.059 0.309 0.000 1.257 114 L HN 0.648 nan 8.230 nan 0.000 0.424 115 T N 4.225 118.907 114.554 0.214 0.000 3.050 115 T HA 0.510 4.860 4.350 0.000 0.000 0.310 115 T C -0.948 173.832 174.700 0.132 0.000 0.978 115 T CA -0.383 61.825 62.100 0.180 0.000 1.013 115 T CB 1.272 70.261 68.868 0.201 0.000 1.000 115 T HN 0.340 nan 8.240 nan 0.000 0.447 116 V N 3.500 123.506 119.914 0.153 0.000 2.612 116 V HA 0.788 4.908 4.120 0.000 0.000 0.301 116 V C 0.253 176.457 176.094 0.184 0.000 1.046 116 V CA -0.486 61.898 62.300 0.141 0.000 0.946 116 V CB 1.878 33.772 31.823 0.119 0.000 1.003 116 V HN 0.994 nan 8.190 nan 0.000 0.459 117 T N 1.667 116.327 114.554 0.176 0.000 2.900 117 T HA 0.307 4.657 4.350 0.000 0.000 0.303 117 T C 0.641 175.417 174.700 0.127 0.000 1.142 117 T CA -0.583 61.636 62.100 0.199 0.000 1.007 117 T CB 2.361 71.413 68.868 0.308 0.000 1.156 117 T HN 0.630 nan 8.240 nan 0.000 0.490 118 E N 0.927 121.186 120.200 0.099 0.000 2.038 118 E HA -0.101 4.249 4.350 0.000 0.000 0.195 118 E C 0.285 176.917 176.600 0.054 0.000 1.000 118 E CA 1.544 57.982 56.400 0.063 0.000 0.803 118 E CB 0.190 29.917 29.700 0.045 0.000 0.750 118 E HN 0.584 nan 8.360 nan 0.000 0.448 119 D N -1.298 119.137 120.400 0.059 0.000 2.646 119 D HA 0.185 4.825 4.640 0.000 0.000 0.245 119 D C 0.461 176.812 176.300 0.086 0.000 1.099 119 D CA -0.361 53.665 54.000 0.043 0.000 0.849 119 D CB 1.365 42.170 40.800 0.008 0.000 1.448 119 D HN -0.146 nan 8.370 nan 0.000 0.489 120 L N 2.394 123.670 121.223 0.089 0.000 2.610 120 L HA 0.068 4.408 4.340 0.000 0.000 0.232 120 L C 2.300 179.307 176.870 0.228 0.000 1.149 120 L CA 0.469 55.413 54.840 0.174 0.000 0.872 120 L CB -0.528 41.646 42.059 0.191 0.000 0.992 120 L HN 0.474 nan 8.230 nan 0.000 0.447 121 K N -0.569 119.875 120.400 0.073 0.000 2.486 121 K HA -0.015 4.305 4.320 0.000 0.000 0.194 121 K C 1.347 177.961 176.600 0.025 0.000 1.033 121 K CA 0.690 56.995 56.287 0.029 0.000 1.004 121 K CB -0.538 31.897 32.500 -0.109 0.000 0.798 121 K HN 0.325 nan 8.250 nan 0.000 0.495 122 N N 0.346 119.093 118.700 0.079 0.000 2.398 122 N HA 0.039 4.779 4.740 0.000 0.000 0.188 122 N C -0.110 175.518 175.510 0.196 0.000 1.122 122 N CA 0.167 53.285 53.050 0.113 0.000 0.866 122 N CB 0.336 38.779 38.487 -0.074 0.000 0.970 122 N HN 0.257 nan 8.380 nan 0.000 0.462 123 V N 1.700 121.671 119.914 0.095 0.000 2.555 123 V HA 0.232 4.352 4.120 0.000 0.000 0.286 123 V C -0.329 175.580 176.094 -0.308 0.000 1.044 123 V CA 0.072 62.490 62.300 0.197 0.000 1.026 123 V CB -0.016 31.924 31.823 0.194 0.000 0.981 123 V HN -0.044 nan 8.190 nan 0.000 0.480 124 F N 4.505 124.617 119.950 0.271 0.000 2.608 124 F HA 0.532 5.060 4.527 0.000 0.000 0.309 124 F C -2.531 173.051 175.800 -0.364 0.000 1.103 124 F CA -2.279 55.737 58.000 0.027 0.000 0.954 124 F CB 2.278 41.318 39.000 0.066 0.000 1.267 124 F HN 0.307 nan 8.300 nan 0.000 0.444 125 P HA 0.241 nan 4.420 nan 0.000 0.274 125 P C -2.669 174.406 177.300 -0.376 0.000 1.237 125 P CA -1.316 61.321 63.100 -0.772 0.000 0.793 125 P CB 0.206 31.701 31.700 -0.342 0.000 0.977 126 P HA 0.120 nan 4.420 nan 0.000 0.274 126 P C -0.541 176.716 177.300 -0.071 0.000 1.231 126 P CA 0.151 63.169 63.100 -0.136 0.000 0.790 126 P CB 0.350 31.857 31.700 -0.322 0.000 0.951 127 E N 1.586 121.795 120.200 0.015 0.000 2.261 127 E HA 0.202 4.552 4.350 0.000 0.000 0.239 127 E C -0.488 176.107 176.600 -0.009 0.000 0.991 127 E CA -0.522 55.877 56.400 -0.001 0.000 0.847 127 E CB 0.197 29.912 29.700 0.024 0.000 1.223 127 E HN 0.118 nan 8.360 nan 0.000 0.446 128 V N 1.514 121.394 119.914 -0.055 0.000 2.530 128 V HA 0.560 4.680 4.120 0.000 0.000 0.282 128 V C 0.346 176.396 176.094 -0.074 0.000 1.048 128 V CA -0.357 61.899 62.300 -0.073 0.000 0.997 128 V CB 1.097 32.845 31.823 -0.124 0.000 0.987 128 V HN 0.649 nan 8.190 nan 0.000 0.477 129 A N 4.622 127.404 122.820 -0.064 0.000 2.520 129 A HA 0.826 5.146 4.320 0.000 0.000 0.298 129 A C -1.194 176.302 177.584 -0.146 0.000 1.051 129 A CA -0.500 51.456 52.037 -0.136 0.000 0.690 129 A CB 1.985 20.886 19.000 -0.166 0.000 1.281 129 A HN 0.567 nan 8.150 nan 0.000 0.402 130 V N 1.943 121.719 119.914 -0.229 0.000 2.513 130 V HA 0.639 4.759 4.120 0.000 0.000 0.299 130 V C -0.989 174.942 176.094 -0.271 0.000 1.035 130 V CA -0.294 61.948 62.300 -0.096 0.000 0.889 130 V CB 1.339 33.169 31.823 0.013 0.000 0.988 130 V HN 0.730 nan 8.190 nan 0.000 0.440 131 F N 1.505 121.478 119.950 0.038 0.000 2.507 131 F HA 0.543 5.070 4.527 0.000 0.000 0.327 131 F C 0.652 176.400 175.800 -0.087 0.000 1.068 131 F CA -0.762 57.236 58.000 -0.003 0.000 0.965 131 F CB 1.379 40.371 39.000 -0.012 0.000 1.192 131 F HN 0.438 nan 8.300 nan 0.000 0.476 132 E N 1.964 122.209 120.200 0.075 0.000 2.318 132 E HA 0.327 4.677 4.350 0.000 0.000 0.265 132 E C -2.375 174.069 176.600 -0.260 0.000 1.069 132 E CA -1.890 54.395 56.400 -0.191 0.000 0.893 132 E CB 0.410 30.158 29.700 0.080 0.000 1.076 132 E HN 0.228 nan 8.360 nan 0.000 0.414 133 P HA -0.022 nan 4.420 nan 0.000 0.271 133 P C -0.792 176.412 177.300 -0.159 0.000 1.218 133 P CA -0.138 62.714 63.100 -0.412 0.000 0.780 133 P CB 0.635 31.934 31.700 -0.668 0.000 0.901 134 S N 0.698 116.345 115.700 -0.089 0.000 2.601 134 S HA 0.159 4.629 4.470 0.000 0.000 0.271 134 S C 0.999 175.611 174.600 0.019 0.000 1.305 134 S CA -0.542 57.650 58.200 -0.013 0.000 1.022 134 S CB 0.813 63.998 63.200 -0.024 0.000 0.940 134 S HN 0.426 nan 8.310 nan 0.000 0.525 135 E N 1.281 121.514 120.200 0.054 0.000 2.204 135 E HA -0.142 4.208 4.350 0.000 0.000 0.195 135 E C 2.210 178.843 176.600 0.054 0.000 0.990 135 E CA 1.099 57.542 56.400 0.072 0.000 0.821 135 E CB -0.375 29.369 29.700 0.073 0.000 0.750 135 E HN 0.825 nan 8.360 nan 0.000 0.477 136 A N 1.631 124.469 122.820 0.031 0.000 1.877 136 A HA -0.255 4.065 4.320 0.000 0.000 0.216 136 A C 2.091 179.696 177.584 0.035 0.000 1.186 136 A CA 1.618 53.669 52.037 0.023 0.000 0.620 136 A CB -0.434 18.559 19.000 -0.011 0.000 0.822 136 A HN 0.258 nan 8.150 nan 0.000 0.443 137 E N -0.216 119.989 120.200 0.008 0.000 2.106 137 E HA -0.152 4.198 4.350 0.000 0.000 0.192 137 E C 1.887 178.520 176.600 0.055 0.000 0.984 137 E CA 1.140 57.548 56.400 0.013 0.000 0.806 137 E CB -0.204 29.472 29.700 -0.040 0.000 0.750 137 E HN 0.680 nan 8.360 nan 0.000 0.458 138 I N 0.512 121.113 120.570 0.051 0.000 2.202 138 I HA -0.215 3.955 4.170 0.000 0.000 0.242 138 I C 2.349 178.516 176.117 0.084 0.000 1.091 138 I CA 0.979 62.324 61.300 0.075 0.000 1.368 138 I CB -0.176 37.892 38.000 0.112 0.000 1.058 138 I HN 0.038 nan 8.210 nan 0.000 0.410 139 S N -1.023 114.730 115.700 0.088 0.000 2.481 139 S HA -0.172 4.298 4.470 0.000 0.000 0.231 139 S C 1.731 176.381 174.600 0.084 0.000 0.996 139 S CA 0.878 59.125 58.200 0.077 0.000 0.942 139 S CB -0.329 62.914 63.200 0.072 0.000 0.768 139 S HN 0.516 nan 8.310 nan 0.000 0.520 140 H N 1.476 120.552 119.070 0.011 0.000 2.337 140 H HA 0.034 4.590 4.556 0.000 0.000 0.311 140 H C 2.273 177.602 175.328 0.002 0.000 1.054 140 H CA 1.899 57.949 56.048 0.004 0.000 1.385 140 H CB -0.119 29.641 29.762 -0.003 0.000 1.437 140 H HN 0.375 nan 8.280 nan 0.000 0.553 141 T N -2.418 112.205 114.554 0.115 0.000 3.060 141 T HA 0.064 4.414 4.350 0.000 0.000 0.249 141 T C 0.629 175.337 174.700 0.013 0.000 1.079 141 T CA 0.184 62.312 62.100 0.046 0.000 1.013 141 T CB 0.172 69.101 68.868 0.102 0.000 0.975 141 T HN 0.362 nan 8.240 nan 0.000 0.518 142 Q N 0.125 119.941 119.800 0.026 0.000 2.480 142 Q HA -0.143 4.197 4.340 0.000 0.000 0.265 142 Q C -0.638 175.387 176.000 0.042 0.000 1.072 142 Q CA 1.185 57.008 55.803 0.034 0.000 1.018 142 Q CB -1.568 27.180 28.738 0.017 0.000 1.433 142 Q HN 0.713 nan 8.270 nan 0.000 0.513 143 K N -0.990 119.430 120.400 0.033 0.000 2.477 143 K HA 0.798 5.118 4.320 0.000 0.000 0.255 143 K C -0.866 175.723 176.600 -0.018 0.000 0.952 143 K CA -0.068 56.227 56.287 0.012 0.000 0.826 143 K CB 2.117 34.609 32.500 -0.014 0.000 1.331 143 K HN 0.095 nan 8.250 nan 0.000 0.437 144 A N 1.127 123.914 122.820 -0.056 0.000 2.350 144 A HA 0.690 5.010 4.320 0.000 0.000 0.324 144 A C -0.892 176.527 177.584 -0.274 0.000 1.118 144 A CA -0.528 51.400 52.037 -0.182 0.000 0.783 144 A CB 1.383 20.251 19.000 -0.220 0.000 1.236 144 A HN 0.523 nan 8.150 nan 0.000 0.457 145 T N 2.632 116.988 114.554 -0.330 0.000 2.840 145 T HA 0.515 4.865 4.350 0.000 0.000 0.287 145 T C -0.751 173.717 174.700 -0.385 0.000 0.991 145 T CA -0.193 61.710 62.100 -0.328 0.000 0.964 145 T CB 0.608 69.347 68.868 -0.215 0.000 0.954 145 T HN 0.387 nan 8.240 nan 0.000 0.438 146 L N 3.215 124.164 121.223 -0.456 0.000 2.343 146 L HA 0.680 5.020 4.340 0.000 0.000 0.275 146 L C -0.191 176.635 176.870 -0.074 0.000 1.056 146 L CA -0.544 54.087 54.840 -0.347 0.000 0.804 146 L CB 1.434 43.219 42.059 -0.456 0.000 1.203 146 L HN 0.367 nan 8.230 nan 0.000 0.440 147 V N 1.223 121.234 119.914 0.162 0.000 2.487 147 V HA 0.426 4.546 4.120 0.000 0.000 0.298 147 V C -0.621 175.735 176.094 0.436 0.000 1.028 147 V CA -0.673 61.800 62.300 0.287 0.000 0.860 147 V CB 1.819 33.727 31.823 0.143 0.000 0.991 147 V HN 0.891 nan 8.190 nan 0.000 0.427 148 c N 6.922 125.758 118.600 0.393 0.000 2.382 148 c HA 0.796 5.366 4.570 0.000 0.000 0.327 148 c C -0.609 173.563 174.090 0.138 0.000 1.250 148 c CA -0.490 55.933 56.329 0.157 0.000 1.707 148 c CB 0.118 42.500 42.510 -0.214 0.000 2.272 148 c HN 0.873 nan 8.230 nan 0.000 0.506 149 L N 5.710 127.008 121.223 0.125 0.000 2.372 149 L HA 0.614 4.954 4.340 0.000 0.000 0.274 149 L C 0.067 176.984 176.870 0.078 0.000 0.988 149 L CA -0.307 54.614 54.840 0.135 0.000 0.833 149 L CB 1.459 43.652 42.059 0.223 0.000 1.236 149 L HN 0.824 nan 8.230 nan 0.000 0.410 150 A N 2.346 125.214 122.820 0.079 0.000 2.256 150 A HA 0.758 5.078 4.320 0.000 0.000 0.317 150 A C 0.069 177.836 177.584 0.306 0.000 1.318 150 A CA -0.367 51.707 52.037 0.062 0.000 0.894 150 A CB 0.750 19.662 19.000 -0.148 0.000 1.165 150 A HN 0.680 nan 8.150 nan 0.000 0.525 151 T N -1.313 113.413 114.554 0.287 0.000 2.910 151 T HA 0.672 5.022 4.350 0.000 0.000 0.287 151 T C 0.759 175.632 174.700 0.288 0.000 1.050 151 T CA -0.055 62.226 62.100 0.302 0.000 1.011 151 T CB 1.184 70.136 68.868 0.140 0.000 1.195 151 T HN 2.238 nan 8.240 nan 0.000 0.540 152 G N 1.231 110.095 108.800 0.106 0.000 2.395 152 G HA2 -0.111 3.849 3.960 0.000 0.000 0.300 152 G HA3 -0.111 3.849 3.960 0.000 0.000 0.300 152 G C -0.255 174.726 174.900 0.135 0.000 0.998 152 G CA 0.602 45.707 45.100 0.009 0.000 1.046 152 G HN 1.416 nan 8.290 nan 0.000 0.513 153 F N -1.301 118.726 119.950 0.128 0.000 2.540 153 F HA 0.823 5.350 4.527 0.000 0.000 0.317 153 F C -0.697 175.387 175.800 0.474 0.000 1.104 153 F CA -2.918 55.182 58.000 0.166 0.000 0.913 153 F CB 1.487 40.490 39.000 0.006 0.000 1.170 153 F HN 0.164 nan 8.300 nan 0.000 0.450 154 Y N 4.549 125.150 120.300 0.502 0.000 2.470 154 Y HA 0.659 5.209 4.550 0.000 0.000 0.341 154 Y C -2.968 173.293 175.900 0.601 0.000 1.021 154 Y CA -2.358 56.063 58.100 0.536 0.000 1.025 154 Y CB 2.747 41.460 38.460 0.421 0.000 1.266 154 Y HN 0.458 nan 8.280 nan 0.000 0.448 155 P HA 0.130 nan 4.420 nan 0.000 0.318 155 P C -0.776 176.685 177.300 0.269 0.000 1.309 155 P CA 0.016 62.928 63.100 -0.315 0.000 0.736 155 P CB 0.631 32.140 31.700 -0.318 0.000 1.440 156 D N -1.860 118.456 120.400 -0.139 0.000 3.008 156 D HA -0.037 4.603 4.640 0.000 0.000 0.242 156 D C -0.274 176.095 176.300 0.115 0.000 1.222 156 D CA 0.188 54.108 54.000 -0.134 0.000 0.883 156 D CB -1.466 38.788 40.800 -0.909 0.000 1.110 156 D HN 0.361 nan 8.370 nan 0.000 0.455 157 H N 0.526 119.689 119.070 0.155 0.000 2.702 157 H HA 0.361 4.917 4.556 0.000 0.000 0.252 157 H C -0.048 175.248 175.328 -0.052 0.000 1.493 157 H CA -0.671 55.382 56.048 0.008 0.000 1.273 157 H CB 0.604 30.318 29.762 -0.079 0.000 1.537 157 H HN 0.139 nan 8.280 nan 0.000 0.547 158 V N -0.031 119.890 119.914 0.013 0.000 3.007 158 V HA 0.495 4.615 4.120 0.000 0.000 0.311 158 V C -0.483 175.586 176.094 -0.042 0.000 1.120 158 V CA -1.104 61.160 62.300 -0.060 0.000 0.980 158 V CB 3.134 34.806 31.823 -0.252 0.000 1.033 158 V HN 0.477 nan 8.190 nan 0.000 0.429 159 E N 2.793 122.973 120.200 -0.033 0.000 2.325 159 E HA 0.464 4.814 4.350 0.000 0.000 0.248 159 E C -1.221 175.377 176.600 -0.003 0.000 0.912 159 E CA -0.427 55.992 56.400 0.032 0.000 0.782 159 E CB 2.488 32.260 29.700 0.120 0.000 1.264 159 E HN 0.758 nan 8.360 nan 0.000 0.417 160 L N 2.851 124.065 121.223 -0.014 0.000 2.326 160 L HA 0.460 4.800 4.340 0.000 0.000 0.278 160 L C -0.523 176.342 176.870 -0.008 0.000 1.092 160 L CA 0.064 54.869 54.840 -0.059 0.000 0.810 160 L CB 0.747 42.753 42.059 -0.088 0.000 1.153 160 L HN 0.566 nan 8.230 nan 0.000 0.439 161 S N 1.865 117.540 115.700 -0.041 0.000 2.537 161 S HA 0.489 4.959 4.470 0.000 0.000 0.271 161 S C -1.532 173.069 174.600 0.001 0.000 1.148 161 S CA -0.955 57.263 58.200 0.031 0.000 0.868 161 S CB 0.640 63.919 63.200 0.131 0.000 1.115 161 S HN 0.553 nan 8.310 nan 0.000 0.461 162 W N 0.627 121.925 121.300 -0.004 0.000 2.448 162 W HA 0.698 5.358 4.660 0.000 0.000 0.339 162 W C -1.067 175.416 176.519 -0.060 0.000 1.124 162 W CA 0.017 57.397 57.345 0.060 0.000 1.262 162 W CB 1.070 30.529 29.460 -0.002 0.000 1.251 162 W HN 0.700 nan 8.180 nan 0.000 0.597 163 W N 2.524 123.966 121.300 0.237 0.000 2.591 163 W HA 0.500 5.160 4.660 0.000 0.000 0.311 163 W C -1.347 175.272 176.519 0.167 0.000 1.003 163 W CA -0.849 56.578 57.345 0.137 0.000 1.332 163 W CB 0.834 30.335 29.460 0.069 0.000 1.272 163 W HN -0.171 nan 8.180 nan 0.000 0.412 164 V N 4.915 124.991 119.914 0.270 0.000 2.364 164 V HA 0.211 4.331 4.120 0.000 0.000 0.272 164 V C 0.217 176.403 176.094 0.152 0.000 1.036 164 V CA -0.767 61.650 62.300 0.195 0.000 0.880 164 V CB 0.944 32.893 31.823 0.210 0.000 0.991 164 V HN 0.642 nan 8.190 nan 0.000 0.460 165 N N 4.526 123.297 118.700 0.119 0.000 2.756 165 N HA -0.202 4.538 4.740 0.000 0.000 0.248 165 N C 1.158 176.751 175.510 0.139 0.000 1.062 165 N CA 1.418 54.530 53.050 0.103 0.000 0.696 165 N CB -1.225 37.310 38.487 0.080 0.000 0.946 165 N HN 1.411 nan 8.380 nan 0.000 0.548 166 G N -2.851 106.072 108.800 0.204 0.000 2.267 166 G HA2 -0.227 3.733 3.960 0.000 0.000 0.257 166 G HA3 -0.227 3.733 3.960 0.000 0.000 0.257 166 G C 0.184 175.337 174.900 0.422 0.000 0.998 166 G CA 1.545 46.791 45.100 0.243 0.000 0.620 166 G HN 1.090 nan 8.290 nan 0.000 0.529 167 K N 0.638 121.213 120.400 0.292 0.000 2.207 167 K HA 0.821 5.141 4.320 0.000 0.000 0.255 167 K C 0.044 176.530 176.600 -0.189 0.000 0.941 167 K CA 0.176 56.529 56.287 0.110 0.000 0.825 167 K CB 1.246 33.766 32.500 0.034 0.000 1.119 167 K HN 0.681 nan 8.250 nan 0.000 0.430 168 E N 1.023 120.701 120.200 -0.870 0.000 2.373 168 E HA 0.367 4.717 4.350 0.000 0.000 0.267 168 E C -0.179 176.027 176.600 -0.657 0.000 1.032 168 E CA -0.399 55.235 56.400 -1.277 0.000 0.889 168 E CB 0.982 29.601 29.700 -1.802 0.000 0.984 168 E HN 0.558 nan 8.360 nan 0.000 0.425 169 V N 1.956 121.546 119.914 -0.539 0.000 2.715 169 V HA 0.431 4.551 4.120 0.000 0.000 0.310 169 V C -0.534 175.268 176.094 -0.487 0.000 1.054 169 V CA -0.380 61.703 62.300 -0.363 0.000 0.928 169 V CB 1.656 33.391 31.823 -0.147 0.000 1.007 169 V HN 0.887 nan 8.190 nan 0.000 0.437 170 H N 0.423 119.454 119.070 -0.065 0.000 3.205 170 H HA 0.369 4.925 4.556 0.000 0.000 0.252 170 H C 0.960 176.261 175.328 -0.044 0.000 1.015 170 H CA 0.452 56.479 56.048 -0.035 0.000 1.192 170 H CB 0.712 30.451 29.762 -0.039 0.000 1.474 170 H HN 0.676 nan 8.280 nan 0.000 0.484 171 S N 0.362 116.081 115.700 0.033 0.000 2.549 171 S HA 0.341 4.811 4.470 0.000 0.000 0.279 171 S C 1.333 175.885 174.600 -0.080 0.000 1.321 171 S CA 0.539 58.726 58.200 -0.022 0.000 1.054 171 S CB 0.747 63.922 63.200 -0.042 0.000 0.899 171 S HN 0.778 nan 8.310 nan 0.000 0.497 172 G N 1.598 110.350 108.800 -0.080 0.000 2.175 172 G HA2 -0.249 3.711 3.960 0.000 0.000 0.265 172 G HA3 -0.249 3.711 3.960 0.000 0.000 0.265 172 G C 0.090 174.900 174.900 -0.149 0.000 0.979 172 G CA 0.175 45.202 45.100 -0.122 0.000 0.663 172 G HN 0.708 nan 8.290 nan 0.000 0.533 173 V N 1.322 121.180 119.914 -0.094 0.000 2.385 173 V HA 0.594 4.714 4.120 0.000 0.000 0.269 173 V C 0.314 176.421 176.094 0.021 0.000 1.043 173 V CA 0.115 62.380 62.300 -0.058 0.000 0.906 173 V CB 1.602 33.457 31.823 0.054 0.000 0.995 173 V HN 0.319 nan 8.190 nan 0.000 0.467 174 S N 3.519 119.236 115.700 0.029 0.000 2.733 174 S HA 0.553 5.024 4.470 0.000 0.000 0.307 174 S C -0.028 174.635 174.600 0.105 0.000 1.127 174 S CA -0.568 57.663 58.200 0.052 0.000 1.097 174 S CB 1.509 64.716 63.200 0.011 0.000 1.003 174 S HN 0.784 nan 8.310 nan 0.000 0.477 175 T N 2.120 116.744 114.554 0.116 0.000 2.918 175 T HA 0.392 4.742 4.350 0.000 0.000 0.286 175 T C -0.450 174.304 174.700 0.089 0.000 1.026 175 T CA -0.897 61.278 62.100 0.126 0.000 1.031 175 T CB 0.854 69.804 68.868 0.137 0.000 1.046 175 T HN 0.358 nan 8.240 nan 0.000 0.479 176 D N 2.555 123.009 120.400 0.089 0.000 2.449 176 D HA 0.122 4.762 4.640 0.000 0.000 0.236 176 D C -1.192 175.150 176.300 0.069 0.000 1.149 176 D CA -1.413 52.633 54.000 0.076 0.000 0.878 176 D CB 0.511 41.365 40.800 0.089 0.000 1.198 176 D HN 0.219 nan 8.370 nan 0.000 0.446 177 P HA -0.048 nan 4.420 nan 0.000 0.215 177 P C 0.051 177.380 177.300 0.049 0.000 1.157 177 P CA 1.764 64.890 63.100 0.043 0.000 0.868 177 P CB 0.221 31.941 31.700 0.032 0.000 0.788 178 Q N -1.415 118.423 119.800 0.063 0.000 2.391 178 Q HA 0.532 4.872 4.340 0.000 0.000 0.279 178 Q C -3.070 172.999 176.000 0.115 0.000 1.028 178 Q CA -1.811 54.034 55.803 0.070 0.000 0.836 178 Q CB -0.064 28.701 28.738 0.045 0.000 1.414 178 Q HN -0.092 nan 8.270 nan 0.000 0.397 179 P HA 0.337 nan 4.420 nan 0.000 0.266 179 P C -0.818 176.650 177.300 0.280 0.000 1.195 179 P CA 0.028 63.280 63.100 0.255 0.000 0.768 179 P CB 0.408 32.276 31.700 0.279 0.000 0.838 180 L N 2.861 124.240 121.223 0.260 0.000 2.307 180 L HA 0.376 4.716 4.340 0.000 0.000 0.284 180 L C 0.737 177.683 176.870 0.126 0.000 1.023 180 L CA -0.971 53.983 54.840 0.191 0.000 0.810 180 L CB 1.148 43.273 42.059 0.111 0.000 1.231 180 L HN 0.229 nan 8.230 nan 0.000 0.423 181 K N 2.374 122.789 120.400 0.026 0.000 2.484 181 K HA -0.020 4.300 4.320 0.000 0.000 0.280 181 K C 0.701 177.222 176.600 -0.131 0.000 1.013 181 K CA 0.085 56.242 56.287 -0.218 0.000 1.029 181 K CB 0.906 33.264 32.500 -0.236 0.000 0.902 181 K HN 0.596 nan 8.250 nan 0.000 0.481 182 E N 2.121 122.222 120.200 -0.166 0.000 2.153 182 E HA -0.195 4.155 4.350 0.000 0.000 0.194 182 E C -0.096 176.450 176.600 -0.090 0.000 0.988 182 E CA 1.116 57.455 56.400 -0.103 0.000 0.811 182 E CB 0.179 29.812 29.700 -0.112 0.000 0.746 182 E HN 0.468 nan 8.360 nan 0.000 0.466 183 Q N -0.438 119.293 119.800 -0.116 0.000 2.891 183 Q HA 0.144 4.484 4.340 0.000 0.000 0.242 183 Q C -2.275 173.674 176.000 -0.085 0.000 0.959 183 Q CA -1.473 54.278 55.803 -0.087 0.000 0.707 183 Q CB 1.747 30.434 28.738 -0.085 0.000 1.283 183 Q HN -0.021 nan 8.270 nan 0.000 0.480 184 P HA -0.215 nan 4.420 nan 0.000 0.219 184 P C 1.057 178.337 177.300 -0.032 0.000 1.146 184 P CA 1.292 64.366 63.100 -0.043 0.000 0.808 184 P CB 0.360 32.048 31.700 -0.020 0.000 0.779 185 A N -0.319 122.482 122.820 -0.032 0.000 1.858 185 A HA -0.126 4.194 4.320 0.000 0.000 0.216 185 A C 1.237 178.805 177.584 -0.026 0.000 1.190 185 A CA 0.728 52.751 52.037 -0.024 0.000 0.617 185 A CB -1.426 17.559 19.000 -0.023 0.000 0.827 185 A HN 0.189 nan 8.150 nan 0.000 0.443 186 L N 0.229 121.428 121.223 -0.040 0.000 2.455 186 L HA 0.187 4.527 4.340 0.000 0.000 0.272 186 L C 1.798 178.645 176.870 -0.039 0.000 1.174 186 L CA 0.271 55.086 54.840 -0.042 0.000 0.869 186 L CB 0.531 42.555 42.059 -0.058 0.000 1.130 186 L HN 0.586 nan 8.230 nan 0.000 0.474 187 N N 2.992 121.680 118.700 -0.020 0.000 2.149 187 N HA -0.195 4.545 4.740 0.000 0.000 0.188 187 N C 0.669 176.175 175.510 -0.007 0.000 1.019 187 N CA 1.687 54.736 53.050 -0.000 0.000 0.857 187 N CB -0.156 38.339 38.487 0.014 0.000 0.997 187 N HN 0.751 nan 8.380 nan 0.000 0.426 188 D N -0.207 120.168 120.400 -0.043 0.000 2.427 188 D HA 0.438 5.078 4.640 0.000 0.000 0.226 188 D C -1.362 174.844 176.300 -0.155 0.000 1.076 188 D CA -0.079 53.864 54.000 -0.096 0.000 0.849 188 D CB 0.814 41.546 40.800 -0.112 0.000 1.052 188 D HN 0.306 nan 8.370 nan 0.000 0.515 189 S N 3.153 118.735 115.700 -0.196 0.000 2.595 189 S HA 0.576 5.046 4.470 0.000 0.000 0.281 189 S C -0.227 174.176 174.600 -0.328 0.000 1.117 189 S CA -0.773 57.281 58.200 -0.243 0.000 0.873 189 S CB 1.425 64.489 63.200 -0.227 0.000 1.108 189 S HN 0.402 nan 8.310 nan 0.000 0.477 190 R N 0.886 121.218 120.500 -0.281 0.000 2.649 190 R HA 0.421 4.761 4.340 0.000 0.000 0.270 190 R C -0.987 175.024 176.300 -0.481 0.000 1.105 190 R CA -0.219 55.735 56.100 -0.243 0.000 1.193 190 R CB 0.359 30.558 30.300 -0.168 0.000 1.120 190 R HN 0.599 nan 8.270 nan 0.000 0.561 191 Y N -1.293 118.740 120.300 -0.445 0.000 2.567 191 Y HA 0.592 5.142 4.550 0.000 0.000 0.333 191 Y C 0.702 176.220 175.900 -0.636 0.000 1.106 191 Y CA -0.479 57.252 58.100 -0.614 0.000 1.157 191 Y CB 1.361 39.324 38.460 -0.829 0.000 1.277 191 Y HN 0.684 nan 8.280 nan 0.000 0.490 192 C N 1.717 121.032 119.300 0.026 0.000 3.044 192 C HA 0.939 5.399 4.460 0.000 0.000 0.315 192 C C -1.356 173.894 174.990 0.433 0.000 1.320 192 C CA -0.859 58.330 59.018 0.285 0.000 1.582 192 C CB 1.666 29.494 27.740 0.147 0.000 2.039 192 C HN 0.729 nan 8.230 nan 0.000 0.466 193 L N 1.607 123.052 121.223 0.369 0.000 2.612 193 L HA 0.810 5.150 4.340 0.000 0.000 0.256 193 L C -0.116 176.848 176.870 0.157 0.000 0.949 193 L CA 0.123 55.115 54.840 0.253 0.000 0.867 193 L CB 2.208 44.409 42.059 0.236 0.000 1.417 193 L HN 1.459 nan 8.230 nan 0.000 0.414 194 S N 1.721 117.497 115.700 0.127 0.000 2.569 194 S HA 0.964 5.434 4.470 0.000 0.000 0.280 194 S C -0.933 173.748 174.600 0.134 0.000 1.111 194 S CA -0.447 57.824 58.200 0.118 0.000 0.887 194 S CB 1.888 65.147 63.200 0.099 0.000 1.095 194 S HN 0.919 nan 8.310 nan 0.000 0.476 195 S N 0.196 116.011 115.700 0.192 0.000 2.618 195 S HA 0.769 5.239 4.470 0.000 0.000 0.277 195 S C -1.719 173.096 174.600 0.358 0.000 1.138 195 S CA -0.878 57.502 58.200 0.299 0.000 0.844 195 S CB 1.422 64.862 63.200 0.400 0.000 1.127 195 S HN 0.813 nan 8.310 nan 0.000 0.474 196 R N 1.371 122.027 120.500 0.260 0.000 2.510 196 R HA 0.501 4.841 4.340 0.000 0.000 0.294 196 R C -1.832 174.298 176.300 -0.283 0.000 1.056 196 R CA -0.660 55.445 56.100 0.008 0.000 0.918 196 R CB 1.694 31.978 30.300 -0.027 0.000 1.187 196 R HN 0.423 nan 8.270 nan 0.000 0.437 197 L N 3.090 123.892 121.223 -0.702 0.000 2.280 197 L HA 0.468 4.808 4.340 0.000 0.000 0.287 197 L C -0.576 175.966 176.870 -0.548 0.000 1.023 197 L CA -0.297 54.012 54.840 -0.885 0.000 0.819 197 L CB 1.108 42.182 42.059 -1.642 0.000 1.212 197 L HN 0.529 nan 8.230 nan 0.000 0.420 198 R N 5.209 125.490 120.500 -0.366 0.000 2.246 198 R HA 0.676 5.016 4.340 0.000 0.000 0.332 198 R C -1.015 175.149 176.300 -0.227 0.000 0.974 198 R CA -0.490 55.453 56.100 -0.262 0.000 0.837 198 R CB 0.830 31.023 30.300 -0.178 0.000 1.145 198 R HN 0.640 nan 8.270 nan 0.000 0.467 199 V N 0.863 120.653 119.914 -0.207 0.000 3.166 199 V HA 0.647 4.767 4.120 0.000 0.000 0.317 199 V C 0.038 176.112 176.094 -0.033 0.000 1.136 199 V CA -0.974 61.238 62.300 -0.146 0.000 1.035 199 V CB 1.733 33.491 31.823 -0.109 0.000 1.110 199 V HN 0.795 nan 8.190 nan 0.000 0.450 200 S N 0.617 116.340 115.700 0.039 0.000 2.576 200 S HA 0.545 5.015 4.470 0.000 0.000 0.276 200 S C 1.263 175.982 174.600 0.198 0.000 1.339 200 S CA 0.029 58.292 58.200 0.105 0.000 1.039 200 S CB 1.104 64.377 63.200 0.121 0.000 0.902 200 S HN 1.846 nan 8.310 nan 0.000 0.516 201 A N 2.149 125.063 122.820 0.156 0.000 1.978 201 A HA -0.072 4.248 4.320 0.000 0.000 0.220 201 A C 2.366 180.083 177.584 0.222 0.000 1.170 201 A CA 1.971 54.127 52.037 0.199 0.000 0.636 201 A CB -1.810 17.273 19.000 0.138 0.000 0.810 201 A HN 1.163 nan 8.150 nan 0.000 0.448 202 T N -4.162 110.505 114.554 0.188 0.000 2.995 202 T HA -0.048 4.302 4.350 0.000 0.000 0.269 202 T C 1.595 176.416 174.700 0.202 0.000 1.091 202 T CA 1.258 63.453 62.100 0.158 0.000 1.128 202 T CB -0.386 68.559 68.868 0.129 0.000 0.891 202 T HN 0.317 nan 8.240 nan 0.000 0.492 203 F N 0.331 120.373 119.950 0.153 0.000 2.219 203 F HA 0.231 4.758 4.527 0.000 0.000 0.294 203 F C 2.213 178.214 175.800 0.335 0.000 1.086 203 F CA 0.390 58.517 58.000 0.212 0.000 1.330 203 F CB -0.182 38.948 39.000 0.216 0.000 1.047 203 F HN 0.258 nan 8.300 nan 0.000 0.495 204 W N 1.486 122.978 121.300 0.320 0.000 2.425 204 W HA -0.140 4.520 4.660 0.000 0.000 0.277 204 W C 0.703 177.317 176.519 0.159 0.000 1.231 204 W CA 0.935 58.396 57.345 0.194 0.000 1.248 204 W CB -0.329 29.128 29.460 -0.005 0.000 1.117 204 W HN 0.109 nan 8.180 nan 0.000 0.568 205 Q N 1.092 120.842 119.800 -0.083 0.000 2.265 205 Q HA -0.045 4.295 4.340 0.000 0.000 0.217 205 Q C -0.451 175.441 176.000 -0.181 0.000 0.916 205 Q CA 0.064 55.733 55.803 -0.223 0.000 0.948 205 Q CB -0.456 28.256 28.738 -0.045 0.000 1.020 205 Q HN -0.007 nan 8.270 nan 0.000 0.462 206 N N 0.276 118.863 118.700 -0.187 0.000 2.569 206 N HA 0.197 4.937 4.740 0.000 0.000 0.254 206 N C -2.327 173.105 175.510 -0.129 0.000 1.004 206 N CA -2.349 50.605 53.050 -0.161 0.000 0.904 206 N CB 1.514 39.872 38.487 -0.215 0.000 1.165 206 N HN -0.192 nan 8.380 nan 0.000 0.513 207 P HA -0.121 nan 4.420 nan 0.000 0.217 207 P C 1.134 178.474 177.300 0.066 0.000 1.148 207 P CA 0.985 64.064 63.100 -0.036 0.000 0.828 207 P CB 0.415 32.056 31.700 -0.098 0.000 0.783 208 R N -0.870 119.625 120.500 -0.008 0.000 2.081 208 R HA -0.016 4.324 4.340 0.000 0.000 0.235 208 R C 0.536 176.909 176.300 0.121 0.000 1.131 208 R CA 0.844 56.965 56.100 0.035 0.000 0.960 208 R CB -1.767 28.510 30.300 -0.039 0.000 0.856 208 R HN 0.315 nan 8.270 nan 0.000 0.436 209 N N 2.075 120.737 118.700 -0.064 0.000 2.483 209 N HA -0.071 4.669 4.740 0.000 0.000 0.264 209 N C -0.175 175.127 175.510 -0.345 0.000 1.197 209 N CA 0.506 53.383 53.050 -0.288 0.000 0.927 209 N CB 0.331 38.463 38.487 -0.592 0.000 1.065 209 N HN 0.197 nan 8.380 nan 0.000 0.461 210 H N 2.790 121.521 119.070 -0.565 0.000 2.481 210 H HA 0.331 4.887 4.556 0.000 0.000 0.333 210 H C -1.096 173.831 175.328 -0.669 0.000 1.066 210 H CA -0.515 55.103 56.048 -0.717 0.000 1.209 210 H CB 0.467 29.783 29.762 -0.743 0.000 1.445 210 H HN 0.315 nan 8.280 nan 0.000 0.488 211 F N 4.254 123.900 119.950 -0.507 0.000 2.467 211 F HA 0.456 4.983 4.527 0.000 0.000 0.336 211 F C 0.426 176.069 175.800 -0.262 0.000 1.123 211 F CA -0.810 57.109 58.000 -0.135 0.000 0.964 211 F CB 1.605 40.679 39.000 0.124 0.000 1.136 211 F HN 0.345 nan 8.300 nan 0.000 0.447 212 R N 2.175 122.796 120.500 0.202 0.000 2.621 212 R HA 0.663 5.003 4.340 0.000 0.000 0.284 212 R C -1.895 174.477 176.300 0.120 0.000 0.998 212 R CA -0.561 55.604 56.100 0.108 0.000 0.895 212 R CB 1.837 32.203 30.300 0.110 0.000 1.195 212 R HN 0.885 nan 8.270 nan 0.000 0.450 213 c N 4.395 122.874 118.600 -0.201 0.000 2.264 213 c HA 0.403 4.973 4.570 0.000 0.000 0.324 213 c C -0.223 173.653 174.090 -0.356 0.000 1.267 213 c CA -0.274 55.673 56.329 -0.636 0.000 1.618 213 c CB 0.817 42.680 42.510 -1.079 0.000 2.278 213 c HN 0.886 nan 8.230 nan 0.000 0.499 214 Q N 3.903 123.562 119.800 -0.237 0.000 2.245 214 Q HA 0.687 5.027 4.340 0.000 0.000 0.256 214 Q C -1.383 174.516 176.000 -0.170 0.000 0.942 214 Q CA -0.412 55.292 55.803 -0.165 0.000 0.896 214 Q CB 1.656 30.342 28.738 -0.087 0.000 1.272 214 Q HN 0.686 nan 8.270 nan 0.000 0.442 215 V N 4.080 123.892 119.914 -0.170 0.000 2.439 215 V HA 0.100 4.220 4.120 0.000 0.000 0.277 215 V C -0.753 175.248 176.094 -0.155 0.000 1.008 215 V CA -0.742 61.456 62.300 -0.170 0.000 0.846 215 V CB 1.276 32.969 31.823 -0.217 0.000 1.031 215 V HN 0.759 nan 8.190 nan 0.000 0.441 216 Q N 3.918 123.632 119.800 -0.143 0.000 2.300 216 Q HA 0.260 4.600 4.340 0.000 0.000 0.262 216 Q C -1.046 174.774 176.000 -0.300 0.000 1.109 216 Q CA 0.339 56.000 55.803 -0.236 0.000 0.905 216 Q CB 0.412 29.016 28.738 -0.223 0.000 1.280 216 Q HN 0.567 nan 8.270 nan 0.000 0.426 217 F N 4.979 124.664 119.950 -0.443 0.000 2.421 217 F HA 0.451 4.978 4.527 0.000 0.000 0.337 217 F C -1.505 174.018 175.800 -0.462 0.000 1.105 217 F CA -0.896 56.893 58.000 -0.352 0.000 1.049 217 F CB 0.779 39.651 39.000 -0.214 0.000 1.139 217 F HN 0.497 nan 8.300 nan 0.000 0.479 218 Y N 5.330 124.992 120.300 -1.063 0.000 2.402 218 Y HA 0.551 5.101 4.550 0.000 0.000 0.332 218 Y C 0.617 175.805 175.900 -1.185 0.000 0.960 218 Y CA -0.326 57.263 58.100 -0.851 0.000 1.228 218 Y CB 1.229 39.385 38.460 -0.507 0.000 1.120 218 Y HN 0.776 nan 8.280 nan 0.000 0.491 219 G N 2.377 110.733 108.800 -0.739 0.000 3.310 219 G HA2 0.516 4.476 3.960 0.000 0.000 0.176 219 G HA3 0.516 4.476 3.960 0.000 0.000 0.176 219 G C -0.664 174.138 174.900 -0.164 0.000 1.307 219 G CA -0.931 43.929 45.100 -0.401 0.000 0.935 219 G HN 0.408 nan 8.290 nan 0.000 0.628 220 L N 1.568 122.747 121.223 -0.073 0.000 2.395 220 L HA 0.374 4.714 4.340 0.000 0.000 0.269 220 L C 1.135 177.983 176.870 -0.037 0.000 1.133 220 L CA -0.624 54.194 54.840 -0.036 0.000 0.812 220 L CB 1.499 43.558 42.059 -0.001 0.000 1.125 220 L HN 0.623 nan 8.230 nan 0.000 0.452 221 S N 0.515 116.207 115.700 -0.013 0.000 2.632 221 S HA 0.083 4.553 4.470 0.000 0.000 0.267 221 S C 0.870 175.470 174.600 -0.001 0.000 1.193 221 S CA -0.397 57.799 58.200 -0.007 0.000 1.003 221 S CB 0.985 64.188 63.200 0.005 0.000 1.073 221 S HN 0.763 nan 8.310 nan 0.000 0.553 222 E N 0.582 120.783 120.200 0.002 0.000 2.107 222 E HA -0.140 4.210 4.350 0.000 0.000 0.191 222 E C 1.130 177.741 176.600 0.019 0.000 0.982 222 E CA 0.822 57.226 56.400 0.007 0.000 0.809 222 E CB -0.444 29.258 29.700 0.004 0.000 0.756 222 E HN 0.707 nan 8.360 nan 0.000 0.459 223 N N 1.167 119.878 118.700 0.019 0.000 2.501 223 N HA -0.034 4.706 4.740 0.000 0.000 0.195 223 N C -0.815 174.715 175.510 0.033 0.000 1.213 223 N CA 0.098 53.161 53.050 0.022 0.000 0.864 223 N CB 0.203 38.699 38.487 0.015 0.000 0.999 223 N HN 0.100 nan 8.380 nan 0.000 0.454 224 D N 0.905 121.333 120.400 0.046 0.000 2.344 224 D HA 0.176 4.816 4.640 0.000 0.000 0.239 224 D C 0.158 176.523 176.300 0.109 0.000 1.064 224 D CA -0.082 53.961 54.000 0.072 0.000 0.829 224 D CB 0.958 41.805 40.800 0.079 0.000 1.129 224 D HN 0.186 nan 8.370 nan 0.000 0.506 225 E N 2.428 122.690 120.200 0.104 0.000 2.373 225 E HA 0.228 4.578 4.350 0.000 0.000 0.267 225 E C -0.897 175.828 176.600 0.208 0.000 1.032 225 E CA -0.584 55.889 56.400 0.122 0.000 0.889 225 E CB 1.184 30.922 29.700 0.063 0.000 0.984 225 E HN 0.518 nan 8.360 nan 0.000 0.425 226 W N 2.827 124.125 121.300 -0.004 0.000 2.683 226 W HA 0.393 5.053 4.660 0.000 0.000 0.329 226 W C -0.390 176.126 176.519 -0.005 0.000 1.037 226 W CA -0.380 56.960 57.345 -0.007 0.000 1.232 226 W CB 2.325 31.779 29.460 -0.009 0.000 1.390 226 W HN 0.621 nan 8.180 nan 0.000 0.465 227 T N 1.975 116.187 114.554 -0.569 0.000 3.004 227 T HA -0.061 4.289 4.350 0.000 0.000 0.243 227 T C 0.766 175.226 174.700 -0.400 0.000 1.020 227 T CA 0.403 62.279 62.100 -0.373 0.000 1.145 227 T CB -0.167 68.513 68.868 -0.314 0.000 0.876 227 T HN 0.260 nan 8.240 nan 0.000 0.449 228 Q N 2.492 121.823 119.800 -0.782 0.000 2.320 228 Q HA -0.085 4.255 4.340 0.000 0.000 0.311 228 Q C 0.635 176.702 176.000 0.111 0.000 1.083 228 Q CA 0.272 55.895 55.803 -0.300 0.000 1.001 228 Q CB 0.775 29.364 28.738 -0.248 0.000 1.074 228 Q HN 0.289 nan 8.270 nan 0.000 0.379 229 D N 3.031 123.486 120.400 0.091 0.000 2.218 229 D HA -0.144 4.496 4.640 0.000 0.000 0.204 229 D C 0.097 176.504 176.300 0.179 0.000 0.976 229 D CA 0.727 54.803 54.000 0.127 0.000 0.853 229 D CB 0.350 41.191 40.800 0.068 0.000 0.939 229 D HN 0.437 nan 8.370 nan 0.000 0.481 230 R N 0.236 120.863 120.500 0.212 0.000 2.220 230 R HA 0.589 4.929 4.340 0.000 0.000 0.340 230 R C 0.376 176.801 176.300 0.208 0.000 1.076 230 R CA 0.067 56.277 56.100 0.184 0.000 0.920 230 R CB 0.313 30.708 30.300 0.159 0.000 1.062 230 R HN 0.014 nan 8.270 nan 0.000 0.469 231 A N 1.924 124.805 122.820 0.101 0.000 6.319 231 A HA -0.242 4.078 4.320 0.000 0.000 0.281 231 A C -0.290 177.167 177.584 -0.212 0.000 2.002 231 A CA 1.271 53.295 52.037 -0.022 0.000 0.752 231 A CB -0.838 18.138 19.000 -0.040 0.000 1.139 231 A HN 1.018 nan 8.150 nan 0.000 0.391 232 K N -0.579 119.548 120.400 -0.455 0.000 2.635 232 K HA 0.485 4.805 4.320 0.000 0.000 0.266 232 K C -3.111 173.082 176.600 -0.677 0.000 1.033 232 K CA -1.243 54.437 56.287 -1.012 0.000 0.919 232 K CB 1.693 33.717 32.500 -0.793 0.000 1.289 232 K HN 0.369 nan 8.250 nan 0.000 0.463 233 P HA -0.008 nan 4.420 nan 0.000 0.252 233 P C -0.177 177.038 177.300 -0.142 0.000 1.694 233 P CA -0.270 62.638 63.100 -0.321 0.000 1.163 233 P CB -0.053 31.460 31.700 -0.311 0.000 1.934 234 V N -0.527 119.321 119.914 -0.110 0.000 3.234 234 V HA 0.474 4.594 4.120 0.000 0.000 0.317 234 V C 0.471 176.560 176.094 -0.008 0.000 1.081 234 V CA -0.716 61.542 62.300 -0.070 0.000 1.037 234 V CB 0.506 32.270 31.823 -0.098 0.000 1.148 234 V HN 0.090 nan 8.190 nan 0.000 0.453 235 T N 3.948 118.452 114.554 -0.083 0.000 2.736 235 T HA 0.285 4.635 4.350 0.000 0.000 0.275 235 T C 0.033 174.662 174.700 -0.119 0.000 0.962 235 T CA 0.451 62.456 62.100 -0.159 0.000 1.214 235 T CB -0.994 67.788 68.868 -0.143 0.000 0.904 235 T HN 0.954 nan 8.240 nan 0.000 0.529 236 Q N 2.386 122.150 119.800 -0.061 0.000 2.615 236 Q HA 0.740 5.080 4.340 0.000 0.000 0.298 236 Q C -1.132 174.818 176.000 -0.083 0.000 1.023 236 Q CA -1.314 54.452 55.803 -0.061 0.000 0.768 236 Q CB 1.639 30.366 28.738 -0.018 0.000 1.500 236 Q HN 0.534 nan 8.270 nan 0.000 0.441 237 I N -1.385 119.120 120.570 -0.109 0.000 2.569 237 I HA 0.750 4.920 4.170 0.000 0.000 0.296 237 I C -1.398 174.645 176.117 -0.123 0.000 1.028 237 I CA -0.810 60.411 61.300 -0.133 0.000 1.082 237 I CB 2.369 40.269 38.000 -0.168 0.000 1.264 237 I HN 0.418 nan 8.210 nan 0.000 0.429 238 V N 4.888 124.721 119.914 -0.135 0.000 2.483 238 V HA 0.678 4.798 4.120 0.000 0.000 0.297 238 V C -0.082 175.921 176.094 -0.152 0.000 1.027 238 V CA -0.188 62.031 62.300 -0.135 0.000 0.855 238 V CB 1.224 32.966 31.823 -0.135 0.000 0.995 238 V HN 0.958 nan 8.190 nan 0.000 0.424 239 S N 2.273 117.887 115.700 -0.143 0.000 2.671 239 S HA 0.972 5.442 4.470 0.000 0.000 0.299 239 S C -0.421 174.104 174.600 -0.125 0.000 1.116 239 S CA -0.462 57.646 58.200 -0.154 0.000 0.912 239 S CB 2.155 65.255 63.200 -0.165 0.000 1.130 239 S HN 1.204 nan 8.310 nan 0.000 0.501 240 A N 1.577 124.319 122.820 -0.130 0.000 2.459 240 A HA 0.717 5.037 4.320 0.000 0.000 0.296 240 A C -0.909 176.626 177.584 -0.082 0.000 1.039 240 A CA -0.807 51.170 52.037 -0.100 0.000 0.698 240 A CB 1.170 20.101 19.000 -0.115 0.000 1.261 240 A HN 0.821 nan 8.150 nan 0.000 0.405 241 E N 0.983 121.146 120.200 -0.063 0.000 2.378 241 E HA 0.889 5.239 4.350 0.000 0.000 0.265 241 E C -0.568 175.976 176.600 -0.092 0.000 0.932 241 E CA -1.025 55.304 56.400 -0.119 0.000 0.795 241 E CB 2.314 31.942 29.700 -0.120 0.000 1.296 241 E HN 1.597 nan 8.360 nan 0.000 0.438 242 A N 0.626 123.339 122.820 -0.179 0.000 2.582 242 A HA 0.457 4.777 4.320 0.000 0.000 0.297 242 A C -2.193 175.401 177.584 0.017 0.000 1.059 242 A CA -0.944 51.109 52.037 0.027 0.000 0.705 242 A CB 0.508 19.641 19.000 0.221 0.000 1.279 242 A HN 0.595 nan 8.150 nan 0.000 0.404 243 W N 1.249 122.676 121.300 0.212 0.000 2.375 243 W HA 0.548 5.208 4.660 0.000 0.000 0.336 243 W C 1.033 177.551 176.519 -0.001 0.000 1.160 243 W CA 0.583 58.014 57.345 0.142 0.000 1.266 243 W CB 1.296 30.797 29.460 0.068 0.000 1.195 243 W HN 1.069 nan 8.180 nan 0.000 0.599 244 G N 1.523 110.403 108.800 0.135 0.000 2.636 244 G HA2 0.478 4.438 3.960 0.000 0.000 0.246 244 G HA3 0.478 4.438 3.960 0.000 0.000 0.246 244 G C -0.293 174.261 174.900 -0.577 0.000 1.216 244 G CA -0.629 44.137 45.100 -0.556 0.000 0.854 244 G HN 0.493 nan 8.290 nan 0.000 0.572 245 R N 0.000 119.947 120.500 -0.922 0.000 2.786 245 R HA 0.000 4.340 4.340 0.000 0.000 0.208 245 R CA 0.000 55.833 56.100 -0.445 0.000 0.921 245 R CB 0.000 30.122 30.300 -0.296 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535