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 1s4q_1_A DATA FIRST_RESID 20 DATA SEQUENCE VGRVVVLSGP SAVGKSTVVR cLRERIPNLH FSVSATTRAP RPGEVDGVDY DATA SEQUENCE HFIDPTRFQQ LIDQGELLEW AEIHGGLHRS GTLAQPVRAA AATGVPVLIE DATA SEQUENCE VDLAGARAIK KTMPEAVTVF LAPPSWQDLQ ARLIGRGTET ADVIQRRLDT DATA SEQUENCE ARIELAAQGD FDKVVVNRRL ESAcAELVSL LVG 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 20 V HA 0.000 nan 4.120 nan 0.000 0.244 20 V C 0.000 176.103 176.094 0.015 0.000 1.182 20 V CA 0.000 62.306 62.300 0.010 0.000 1.235 20 V CB 0.000 31.828 31.823 0.009 0.000 1.184 21 G N 2.533 111.344 108.800 0.018 0.000 2.353 21 G HA2 0.363 4.325 3.960 0.003 0.000 0.239 21 G HA3 0.363 4.325 3.960 0.003 0.000 0.239 21 G C -0.104 174.814 174.900 0.031 0.000 1.295 21 G CA 0.023 45.140 45.100 0.027 0.000 0.884 21 G HN 0.711 nan 8.290 nan 0.000 0.537 22 R N 0.416 120.937 120.500 0.035 0.000 2.543 22 R HA 0.360 4.701 4.340 0.003 0.000 0.277 22 R C -0.215 176.114 176.300 0.048 0.000 1.074 22 R CA -0.027 56.096 56.100 0.038 0.000 1.076 22 R CB 0.898 31.221 30.300 0.038 0.000 0.993 22 R HN 0.252 nan 8.270 nan 0.000 0.459 23 V N 4.893 124.835 119.914 0.046 0.000 2.409 23 V HA 0.396 4.518 4.120 0.003 0.000 0.291 23 V C -0.642 175.485 176.094 0.055 0.000 1.020 23 V CA -0.770 61.563 62.300 0.054 0.000 0.848 23 V CB 1.771 33.621 31.823 0.046 0.000 0.990 23 V HN 0.443 nan 8.190 nan 0.000 0.430 24 V N 5.619 125.573 119.914 0.066 0.000 2.448 24 V HA 0.472 4.593 4.120 0.003 0.000 0.295 24 V C -0.273 175.872 176.094 0.085 0.000 1.025 24 V CA -0.596 61.749 62.300 0.075 0.000 0.859 24 V CB 2.222 34.090 31.823 0.075 0.000 0.988 24 V HN 0.607 nan 8.190 nan 0.000 0.431 25 V N 6.363 126.335 119.914 0.096 0.000 2.328 25 V HA 0.410 4.532 4.120 0.003 0.000 0.278 25 V C -0.143 176.042 176.094 0.151 0.000 1.021 25 V CA -0.420 61.944 62.300 0.107 0.000 0.838 25 V CB 1.560 33.437 31.823 0.089 0.000 0.999 25 V HN 0.636 nan 8.190 nan 0.000 0.447 26 L N 4.415 125.714 121.223 0.128 0.000 2.282 26 L HA 0.717 5.059 4.340 0.003 0.000 0.288 26 L C 0.019 176.936 176.870 0.079 0.000 1.033 26 L CA 0.466 55.367 54.840 0.101 0.000 0.807 26 L CB 1.704 43.803 42.059 0.067 0.000 1.209 26 L HN 0.794 nan 8.230 nan 0.000 0.423 27 S N 2.296 118.013 115.700 0.028 0.000 2.819 27 S HA 1.003 5.475 4.470 0.003 0.000 0.299 27 S C -0.500 173.842 174.600 -0.430 0.000 1.192 27 S CA 0.160 58.315 58.200 -0.075 0.000 0.847 27 S CB 1.974 65.265 63.200 0.152 0.000 1.224 27 S HN 1.048 nan 8.310 nan 0.000 0.537 28 G N 0.771 109.213 108.800 -0.596 0.000 2.345 28 G HA2 0.349 4.311 3.960 0.003 0.000 0.285 28 G HA3 0.349 4.311 3.960 0.003 0.000 0.285 28 G C -3.515 171.035 174.900 -0.583 0.000 1.297 28 G CA -0.711 43.685 45.100 -1.174 0.000 0.875 28 G HN 0.587 nan 8.290 nan 0.000 0.506 29 P HA 0.284 nan 4.420 nan 0.000 0.267 29 P C 0.253 177.488 177.300 -0.108 0.000 1.200 29 P CA 0.096 63.112 63.100 -0.140 0.000 0.772 29 P CB 0.525 32.196 31.700 -0.050 0.000 0.855 30 S N 2.444 118.117 115.700 -0.045 0.000 2.593 30 S HA 0.211 4.683 4.470 0.003 0.000 0.300 30 S C 1.112 175.685 174.600 -0.044 0.000 1.267 30 S CA 0.599 58.780 58.200 -0.033 0.000 1.065 30 S CB -0.646 62.551 63.200 -0.005 0.000 0.807 30 S HN 0.751 nan 8.310 nan 0.000 0.499 31 A N 1.791 124.582 122.820 -0.049 0.000 2.847 31 A HA -0.165 4.157 4.320 0.003 0.000 0.263 31 A C 1.281 178.820 177.584 -0.075 0.000 1.391 31 A CA 0.686 52.690 52.037 -0.054 0.000 0.866 31 A CB -2.219 16.754 19.000 -0.045 0.000 1.057 31 A HN 0.973 nan 8.150 nan 0.000 0.673 32 V N -0.656 119.202 119.914 -0.094 0.000 3.078 32 V HA 0.304 4.425 4.120 0.003 0.000 0.265 32 V C 1.843 177.883 176.094 -0.089 0.000 1.122 32 V CA 2.449 64.687 62.300 -0.104 0.000 1.141 32 V CB -0.414 31.323 31.823 -0.143 0.000 0.735 32 V HN 2.493 nan 8.190 nan 0.000 0.498 33 G N 0.004 108.757 108.800 -0.079 0.000 2.270 33 G HA2 -0.252 3.710 3.960 0.003 0.000 0.224 33 G HA3 -0.252 3.710 3.960 0.003 0.000 0.224 33 G C 0.559 175.417 174.900 -0.070 0.000 1.079 33 G CA 0.468 45.527 45.100 -0.067 0.000 0.807 33 G HN 0.451 nan 8.290 nan 0.000 0.492 34 K N 0.135 120.490 120.400 -0.075 0.000 2.057 34 K HA 0.017 4.339 4.320 0.003 0.000 0.206 34 K C 2.742 179.305 176.600 -0.062 0.000 1.050 34 K CA 1.759 58.003 56.287 -0.073 0.000 0.935 34 K CB -0.173 32.284 32.500 -0.072 0.000 0.715 34 K HN 0.411 nan 8.250 nan 0.000 0.439 35 S N -0.320 115.347 115.700 -0.054 0.000 2.453 35 S HA -0.090 4.381 4.470 0.003 0.000 0.231 35 S C 1.522 176.076 174.600 -0.077 0.000 1.005 35 S CA 1.613 59.775 58.200 -0.063 0.000 0.949 35 S CB -0.311 62.865 63.200 -0.041 0.000 0.774 35 S HN 0.371 nan 8.310 nan 0.000 0.510 36 T N 1.775 116.291 114.554 -0.064 0.000 2.635 36 T HA -0.108 4.244 4.350 0.003 0.000 0.267 36 T C 1.813 176.471 174.700 -0.070 0.000 1.040 36 T CA 1.777 63.840 62.100 -0.061 0.000 1.156 36 T CB -0.716 68.121 68.868 -0.052 0.000 0.863 36 T HN 0.296 nan 8.240 nan 0.000 0.430 37 V N 1.096 120.967 119.914 -0.071 0.000 2.307 37 V HA -0.137 3.985 4.120 0.003 0.000 0.245 37 V C 2.732 178.768 176.094 -0.096 0.000 1.045 37 V CA 1.232 63.490 62.300 -0.070 0.000 1.024 37 V CB -0.755 31.031 31.823 -0.060 0.000 0.651 37 V HN 0.309 nan 8.190 nan 0.000 0.449 38 V N 1.461 121.299 119.914 -0.126 0.000 2.392 38 V HA -0.280 3.842 4.120 0.003 0.000 0.249 38 V C 2.670 178.617 176.094 -0.244 0.000 1.059 38 V CA 2.557 64.730 62.300 -0.212 0.000 1.051 38 V CB -0.924 30.732 31.823 -0.279 0.000 0.658 38 V HN 0.718 nan 8.190 nan 0.000 0.455 39 R N -0.143 120.246 120.500 -0.185 0.000 2.153 39 R HA -0.116 4.226 4.340 0.003 0.000 0.218 39 R C 2.336 178.564 176.300 -0.120 0.000 1.072 39 R CA 1.533 57.534 56.100 -0.165 0.000 0.990 39 R CB -1.368 28.857 30.300 -0.125 0.000 0.889 39 R HN 0.504 nan 8.270 nan 0.000 0.452 40 c N 1.319 119.862 118.600 -0.096 0.000 2.429 40 c HA 0.041 4.612 4.570 0.003 0.000 0.277 40 c C 2.567 176.613 174.090 -0.073 0.000 1.262 40 c CA 0.536 56.823 56.329 -0.071 0.000 1.733 40 c CB -1.027 41.450 42.510 -0.056 0.000 2.010 40 c HN 0.631 nan 8.230 nan 0.000 0.483 41 L N 0.324 121.493 121.223 -0.089 0.000 2.079 41 L HA -0.142 4.200 4.340 0.003 0.000 0.210 41 L C 3.021 179.841 176.870 -0.083 0.000 1.081 41 L CA 1.799 56.592 54.840 -0.078 0.000 0.752 41 L CB -0.649 41.361 42.059 -0.083 0.000 0.896 41 L HN 0.377 nan 8.230 nan 0.000 0.433 42 R N -0.305 120.121 120.500 -0.124 0.000 2.193 42 R HA -0.086 4.256 4.340 0.003 0.000 0.213 42 R C 1.998 178.258 176.300 -0.066 0.000 1.055 42 R CA 0.759 56.793 56.100 -0.111 0.000 0.995 42 R CB -0.041 30.152 30.300 -0.178 0.000 0.893 42 R HN 0.474 nan 8.270 nan 0.000 0.459 43 E N 0.158 120.320 120.200 -0.062 0.000 2.158 43 E HA -0.083 4.269 4.350 0.003 0.000 0.191 43 E C 1.850 178.433 176.600 -0.028 0.000 0.982 43 E CA 0.689 57.064 56.400 -0.040 0.000 0.823 43 E CB 0.169 29.845 29.700 -0.040 0.000 0.766 43 E HN 0.168 nan 8.360 nan 0.000 0.468 44 R N 0.191 120.673 120.500 -0.029 0.000 2.161 44 R HA 0.157 4.499 4.340 0.003 0.000 0.213 44 R C 0.454 176.748 176.300 -0.011 0.000 1.055 44 R CA 0.537 56.625 56.100 -0.019 0.000 0.996 44 R CB 0.411 30.700 30.300 -0.020 0.000 0.901 44 R HN 0.053 nan 8.270 nan 0.000 0.456 45 I N 1.983 122.547 120.570 -0.010 0.000 2.405 45 I HA 0.204 4.375 4.170 0.003 0.000 0.280 45 I C -1.803 174.318 176.117 0.007 0.000 1.027 45 I CA -2.179 59.123 61.300 0.002 0.000 1.161 45 I CB 2.015 40.020 38.000 0.008 0.000 1.300 45 I HN -0.130 nan 8.210 nan 0.000 0.463 46 P HA -0.110 nan 4.420 nan 0.000 0.219 46 P C 0.655 177.970 177.300 0.025 0.000 1.150 46 P CA 1.292 64.399 63.100 0.012 0.000 0.814 46 P CB -0.006 31.700 31.700 0.010 0.000 0.787 47 N N -0.222 118.498 118.700 0.033 0.000 2.279 47 N HA 0.033 4.774 4.740 0.003 0.000 0.226 47 N C 0.099 175.654 175.510 0.074 0.000 1.126 47 N CA -0.452 52.628 53.050 0.050 0.000 0.846 47 N CB -0.850 37.661 38.487 0.040 0.000 1.050 47 N HN 0.034 nan 8.380 nan 0.000 0.502 48 L N 2.062 123.326 121.223 0.067 0.000 2.534 48 L HA 0.104 4.446 4.340 0.003 0.000 0.271 48 L C -0.179 176.780 176.870 0.148 0.000 1.178 48 L CA 0.003 54.896 54.840 0.088 0.000 0.907 48 L CB -0.210 41.879 42.059 0.049 0.000 1.164 48 L HN 0.246 nan 8.230 nan 0.000 0.482 49 H N 5.373 124.489 119.070 0.077 0.000 2.934 49 H HA 0.205 4.763 4.556 0.003 0.000 0.273 49 H C -1.131 174.288 175.328 0.151 0.000 1.121 49 H CA -0.293 55.809 56.048 0.090 0.000 1.451 49 H CB 0.040 29.834 29.762 0.053 0.000 1.469 49 H HN 0.529 nan 8.280 nan 0.000 0.476 50 F N 4.650 124.349 119.950 -0.419 0.000 2.413 50 F HA 0.206 4.735 4.527 0.004 0.000 0.359 50 F C 0.381 175.827 175.800 -0.590 0.000 1.122 50 F CA -0.451 57.330 58.000 -0.366 0.000 1.160 50 F CB 0.286 39.161 39.000 -0.209 0.000 1.146 50 F HN 0.493 nan 8.300 nan 0.000 0.514 51 S N 4.658 119.895 115.700 -0.772 0.000 2.558 51 S HA 0.198 4.670 4.470 0.003 0.000 0.293 51 S C -0.467 173.747 174.600 -0.643 0.000 1.292 51 S CA -0.499 57.346 58.200 -0.592 0.000 1.063 51 S CB 0.065 63.058 63.200 -0.346 0.000 0.831 51 S HN 0.434 nan 8.310 nan 0.000 0.499 52 V N 6.176 125.881 119.914 -0.348 0.000 2.333 52 V HA 0.272 4.394 4.120 0.003 0.000 0.274 52 V C 0.414 176.410 176.094 -0.164 0.000 1.028 52 V CA -0.605 61.491 62.300 -0.340 0.000 0.851 52 V CB 1.028 32.668 31.823 -0.304 0.000 1.000 52 V HN 0.956 nan 8.190 nan 0.000 0.456 53 S N 3.755 119.329 115.700 -0.210 0.000 2.572 53 S HA 0.485 4.956 4.470 0.003 0.000 0.279 53 S C 0.606 175.314 174.600 0.180 0.000 1.341 53 S CA -0.167 58.051 58.200 0.031 0.000 1.043 53 S CB 1.014 64.277 63.200 0.106 0.000 0.887 53 S HN 1.002 nan 8.310 nan 0.000 0.516 54 A N 2.396 125.367 122.820 0.251 0.000 2.388 54 A HA 0.604 4.926 4.320 0.003 0.000 0.257 54 A C 0.397 178.177 177.584 0.326 0.000 1.095 54 A CA -0.262 51.954 52.037 0.299 0.000 0.791 54 A CB 0.520 19.691 19.000 0.285 0.000 1.029 54 A HN 0.673 nan 8.150 nan 0.000 0.489 55 T N -0.631 114.019 114.554 0.160 0.000 2.900 55 T HA 0.488 4.840 4.350 0.003 0.000 0.303 55 T C 0.842 175.539 174.700 -0.005 0.000 1.142 55 T CA 0.273 62.381 62.100 0.013 0.000 1.007 55 T CB 1.292 70.001 68.868 -0.265 0.000 1.156 55 T HN 1.018 nan 8.240 nan 0.000 0.490 56 T N 0.373 114.862 114.554 -0.108 0.000 3.086 56 T HA 0.211 4.563 4.350 0.003 0.000 0.250 56 T C 0.892 175.529 174.700 -0.107 0.000 1.074 56 T CA -0.330 61.725 62.100 -0.076 0.000 0.988 56 T CB -0.254 68.525 68.868 -0.149 0.000 0.988 56 T HN 0.756 nan 8.240 nan 0.000 0.530 57 R N 1.230 121.533 120.500 -0.329 0.000 2.726 57 R HA 0.670 5.011 4.340 0.003 0.000 0.272 57 R C 0.073 176.310 176.300 -0.106 0.000 1.097 57 R CA -0.469 55.380 56.100 -0.418 0.000 1.198 57 R CB 0.216 29.962 30.300 -0.924 0.000 1.114 57 R HN 0.094 nan 8.270 nan 0.000 0.550 58 A N 1.688 124.429 122.820 -0.132 0.000 2.304 58 A HA 0.433 4.755 4.320 0.003 0.000 0.271 58 A C -2.127 175.296 177.584 -0.269 0.000 1.091 58 A CA -1.894 50.046 52.037 -0.161 0.000 0.812 58 A CB -0.069 18.844 19.000 -0.144 0.000 1.056 58 A HN 0.673 nan 8.150 nan 0.000 0.489 59 P HA 0.173 nan 4.420 nan 0.000 0.267 59 P C -0.473 176.664 177.300 -0.272 0.000 1.205 59 P CA 0.242 62.898 63.100 -0.740 0.000 0.765 59 P CB 0.367 31.536 31.700 -0.886 0.000 0.828 60 R N 4.150 124.582 120.500 -0.114 0.000 2.582 60 R HA 0.321 4.663 4.340 0.003 0.000 0.271 60 R C -2.070 174.202 176.300 -0.046 0.000 1.078 60 R CA -1.695 54.377 56.100 -0.048 0.000 1.127 60 R CB -0.664 29.647 30.300 0.018 0.000 1.038 60 R HN 0.360 nan 8.270 nan 0.000 0.500 61 P HA -0.063 nan 4.420 nan 0.000 0.264 61 P C 0.494 177.796 177.300 0.003 0.000 1.183 61 P CA 1.157 64.243 63.100 -0.022 0.000 0.763 61 P CB 0.532 32.222 31.700 -0.015 0.000 0.807 62 G N 1.534 110.337 108.800 0.006 0.000 2.199 62 G HA2 -0.236 3.726 3.960 0.003 0.000 0.254 62 G HA3 -0.236 3.726 3.960 0.003 0.000 0.254 62 G C 0.075 175.007 174.900 0.054 0.000 0.982 62 G CA -0.260 44.856 45.100 0.027 0.000 0.632 62 G HN 0.556 nan 8.290 nan 0.000 0.529 63 E N -0.351 119.889 120.200 0.067 0.000 2.313 63 E HA 0.556 4.908 4.350 0.003 0.000 0.272 63 E C -0.388 176.300 176.600 0.146 0.000 1.038 63 E CA -0.536 55.957 56.400 0.156 0.000 0.863 63 E CB 2.180 32.048 29.700 0.281 0.000 1.060 63 E HN 0.116 nan 8.360 nan 0.000 0.402 64 V N 2.460 122.499 119.914 0.209 0.000 2.483 64 V HA 0.059 4.181 4.120 0.003 0.000 0.297 64 V C -0.509 175.741 176.094 0.261 0.000 1.027 64 V CA -0.917 61.486 62.300 0.173 0.000 0.855 64 V CB 1.804 33.684 31.823 0.095 0.000 0.995 64 V HN 0.676 nan 8.190 nan 0.000 0.424 65 D N 3.574 124.159 120.400 0.309 0.000 2.450 65 D HA 0.424 5.065 4.640 0.003 0.000 0.247 65 D C 1.149 177.516 176.300 0.112 0.000 1.162 65 D CA 2.145 56.343 54.000 0.331 0.000 0.879 65 D CB 0.840 41.851 40.800 0.352 0.000 1.163 65 D HN 0.960 nan 8.370 nan 0.000 0.472 66 G N 1.552 110.298 108.800 -0.090 0.000 2.232 66 G HA2 -0.240 3.721 3.960 0.003 0.000 0.226 66 G HA3 -0.240 3.721 3.960 0.003 0.000 0.226 66 G C 0.783 175.573 174.900 -0.183 0.000 0.996 66 G CA 0.216 45.228 45.100 -0.146 0.000 0.626 66 G HN 0.531 nan 8.290 nan 0.000 0.509 67 V N 0.043 119.878 119.914 -0.131 0.000 3.054 67 V HA 0.188 4.310 4.120 0.003 0.000 0.227 67 V C 1.981 177.988 176.094 -0.144 0.000 1.252 67 V CA 1.583 63.833 62.300 -0.084 0.000 1.279 67 V CB -0.000 31.822 31.823 -0.000 0.000 1.118 67 V HN 0.248 nan 8.190 nan 0.000 0.504 68 D N -1.344 118.995 120.400 -0.100 0.000 2.201 68 D HA 0.077 4.719 4.640 0.003 0.000 0.209 68 D C -0.139 175.805 176.300 -0.594 0.000 0.961 68 D CA 1.355 55.235 54.000 -0.200 0.000 0.861 68 D CB 0.590 41.442 40.800 0.087 0.000 0.997 68 D HN 0.372 nan 8.370 nan 0.000 0.486 69 Y N -1.130 118.930 120.300 -0.401 0.000 2.655 69 Y HA 0.227 4.779 4.550 0.003 0.000 0.336 69 Y C -0.227 175.203 175.900 -0.783 0.000 1.154 69 Y CA -1.027 56.663 58.100 -0.683 0.000 1.055 69 Y CB 1.415 39.223 38.460 -1.085 0.000 1.295 69 Y HN -0.117 nan 8.280 nan 0.000 0.465 70 H N 2.024 120.967 119.070 -0.211 0.000 2.690 70 H HA 0.267 4.825 4.556 0.003 0.000 0.289 70 H C -1.311 173.922 175.328 -0.158 0.000 1.089 70 H CA -0.477 55.503 56.048 -0.114 0.000 1.299 70 H CB 0.126 29.880 29.762 -0.013 0.000 1.405 70 H HN 0.346 nan 8.280 nan 0.000 0.463 71 F N 4.823 124.889 119.950 0.193 0.000 2.413 71 F HA 0.211 4.740 4.527 0.003 0.000 0.359 71 F C 1.043 176.910 175.800 0.112 0.000 1.122 71 F CA -0.570 57.498 58.000 0.112 0.000 1.160 71 F CB 0.233 39.265 39.000 0.053 0.000 1.146 71 F HN 0.412 nan 8.300 nan 0.000 0.514 72 I N -0.371 120.344 120.570 0.241 0.000 3.002 72 I HA 0.673 4.845 4.170 0.003 0.000 0.310 72 I C -0.978 175.228 176.117 0.149 0.000 1.087 72 I CA -1.320 60.094 61.300 0.190 0.000 1.017 72 I CB 2.228 40.341 38.000 0.188 0.000 1.226 72 I HN 0.456 nan 8.210 nan 0.000 0.443 73 D N 2.824 123.290 120.400 0.110 0.000 2.313 73 D HA 0.378 5.020 4.640 0.003 0.000 0.247 73 D C -2.125 174.224 176.300 0.082 0.000 1.094 73 D CA -1.639 52.406 54.000 0.073 0.000 0.925 73 D CB 0.767 41.596 40.800 0.049 0.000 1.188 73 D HN 0.297 nan 8.370 nan 0.000 0.430 74 P HA -0.211 nan 4.420 nan 0.000 0.216 74 P C 1.130 178.463 177.300 0.054 0.000 1.154 74 P CA 1.550 64.664 63.100 0.024 0.000 0.865 74 P CB 0.008 31.705 31.700 -0.004 0.000 0.789 75 T N -0.974 113.604 114.554 0.039 0.000 2.770 75 T HA -0.125 4.227 4.350 0.003 0.000 0.263 75 T C 1.920 176.638 174.700 0.029 0.000 1.039 75 T CA 1.330 63.445 62.100 0.025 0.000 1.142 75 T CB -0.462 68.415 68.868 0.015 0.000 0.868 75 T HN -0.005 nan 8.240 nan 0.000 0.435 76 R N 0.818 121.344 120.500 0.044 0.000 2.096 76 R HA 0.049 4.390 4.340 0.003 0.000 0.235 76 R C 1.914 178.234 176.300 0.033 0.000 1.127 76 R CA 1.294 57.412 56.100 0.030 0.000 0.968 76 R CB -1.177 29.145 30.300 0.038 0.000 0.861 76 R HN 0.445 nan 8.270 nan 0.000 0.440 77 F N 0.614 120.518 119.950 -0.076 0.000 2.134 77 F HA -0.190 4.338 4.527 0.002 0.000 0.299 77 F C 2.300 177.977 175.800 -0.204 0.000 1.097 77 F CA 1.878 59.803 58.000 -0.126 0.000 1.264 77 F CB -0.176 38.756 39.000 -0.114 0.000 1.001 77 F HN 0.159 nan 8.300 nan 0.000 0.479 78 Q N 0.547 120.379 119.800 0.053 0.000 2.124 78 Q HA -0.238 4.103 4.340 0.003 0.000 0.202 78 Q C 2.102 178.036 176.000 -0.111 0.000 0.977 78 Q CA 1.938 57.699 55.803 -0.071 0.000 0.850 78 Q CB -0.326 28.389 28.738 -0.039 0.000 0.901 78 Q HN 0.530 nan 8.270 nan 0.000 0.429 79 Q N -0.490 119.261 119.800 -0.082 0.000 2.096 79 Q HA -0.164 4.178 4.340 0.003 0.000 0.204 79 Q C 2.107 178.026 176.000 -0.136 0.000 0.982 79 Q CA 1.657 57.407 55.803 -0.087 0.000 0.850 79 Q CB -0.183 28.517 28.738 -0.063 0.000 0.901 79 Q HN 0.403 nan 8.270 nan 0.000 0.422 80 L N 0.032 121.131 121.223 -0.206 0.000 2.056 80 L HA -0.184 4.158 4.340 0.003 0.000 0.207 80 L C 2.301 178.992 176.870 -0.299 0.000 1.078 80 L CA 0.832 55.509 54.840 -0.271 0.000 0.749 80 L CB -0.417 41.407 42.059 -0.392 0.000 0.901 80 L HN 0.243 nan 8.230 nan 0.000 0.433 81 I N 0.083 120.414 120.570 -0.398 0.000 2.091 81 I HA -0.351 3.821 4.170 0.003 0.000 0.239 81 I C 2.202 178.230 176.117 -0.148 0.000 1.061 81 I CA 1.515 62.606 61.300 -0.348 0.000 1.317 81 I CB -0.470 37.229 38.000 -0.502 0.000 1.031 81 I HN 0.283 nan 8.210 nan 0.000 0.401 82 D N 0.383 120.708 120.400 -0.124 0.000 2.149 82 D HA -0.212 4.430 4.640 0.003 0.000 0.198 82 D C 1.981 178.252 176.300 -0.049 0.000 0.990 82 D CA 1.288 55.251 54.000 -0.060 0.000 0.839 82 D CB -0.301 40.468 40.800 -0.052 0.000 0.948 82 D HN 0.468 nan 8.370 nan 0.000 0.460 83 Q N -0.499 119.259 119.800 -0.070 0.000 2.322 83 Q HA 0.268 4.610 4.340 0.003 0.000 0.203 83 Q C 0.851 176.821 176.000 -0.050 0.000 0.923 83 Q CA 0.268 56.037 55.803 -0.056 0.000 0.949 83 Q CB 0.442 29.142 28.738 -0.064 0.000 1.039 83 Q HN 0.255 nan 8.270 nan 0.000 0.496 84 G N 1.146 109.921 108.800 -0.043 0.000 2.283 84 G HA2 -0.283 3.678 3.960 0.003 0.000 0.280 84 G HA3 -0.283 3.678 3.960 0.003 0.000 0.280 84 G C 0.447 175.323 174.900 -0.040 0.000 1.029 84 G CA 0.248 45.335 45.100 -0.022 0.000 0.840 84 G HN 0.353 nan 8.290 nan 0.000 0.505 85 E N -1.056 119.095 120.200 -0.080 0.000 2.474 85 E HA 0.177 4.529 4.350 0.003 0.000 0.195 85 E C 0.760 177.298 176.600 -0.103 0.000 1.039 85 E CA 0.096 56.439 56.400 -0.096 0.000 0.881 85 E CB 0.376 29.999 29.700 -0.128 0.000 0.970 85 E HN 0.390 nan 8.360 nan 0.000 0.486 86 L N 1.331 122.508 121.223 -0.078 0.000 2.322 86 L HA 0.300 4.642 4.340 0.003 0.000 0.281 86 L C 1.446 178.347 176.870 0.051 0.000 1.014 86 L CA -0.198 54.623 54.840 -0.032 0.000 0.815 86 L CB 1.692 43.739 42.059 -0.020 0.000 1.247 86 L HN -0.015 nan 8.230 nan 0.000 0.421 87 L N 1.692 122.942 121.223 0.045 0.000 2.156 87 L HA -0.087 4.255 4.340 0.003 0.000 0.208 87 L C 0.251 177.161 176.870 0.067 0.000 1.095 87 L CA 0.860 55.727 54.840 0.044 0.000 0.770 87 L CB 0.083 42.157 42.059 0.025 0.000 0.914 87 L HN 0.694 nan 8.230 nan 0.000 0.439 88 E N -1.106 119.159 120.200 0.108 0.000 2.407 88 E HA 0.374 4.726 4.350 0.003 0.000 0.279 88 E C -1.393 175.361 176.600 0.257 0.000 1.012 88 E CA -0.950 55.513 56.400 0.106 0.000 0.800 88 E CB 0.900 30.619 29.700 0.031 0.000 1.276 88 E HN 0.118 nan 8.360 nan 0.000 0.452 89 W N 0.515 121.860 121.300 0.075 0.000 3.137 89 W HA 0.885 5.546 4.660 0.001 0.000 0.324 89 W C -1.875 174.707 176.519 0.104 0.000 1.253 89 W CA -0.879 56.559 57.345 0.154 0.000 1.183 89 W CB 0.739 30.372 29.460 0.289 0.000 1.424 89 W HN 1.005 nan 8.180 nan 0.000 0.566 90 A N 1.288 124.260 122.820 0.253 0.000 2.587 90 A HA 0.589 4.911 4.320 0.003 0.000 0.293 90 A C -0.851 176.822 177.584 0.148 0.000 1.087 90 A CA -0.740 51.288 52.037 -0.014 0.000 0.692 90 A CB 1.931 20.896 19.000 -0.058 0.000 1.291 90 A HN 0.482 nan 8.150 nan 0.000 0.407 91 E N 1.246 121.469 120.200 0.038 0.000 2.316 91 E HA 0.325 4.677 4.350 0.003 0.000 0.275 91 E C -0.576 175.953 176.600 -0.119 0.000 1.029 91 E CA -0.075 56.330 56.400 0.008 0.000 0.871 91 E CB 0.931 30.644 29.700 0.022 0.000 1.022 91 E HN 0.406 nan 8.360 nan 0.000 0.418 92 I N 1.860 122.272 120.570 -0.264 0.000 2.441 92 I HA 0.147 4.319 4.170 0.003 0.000 0.295 92 I C 0.451 176.408 176.117 -0.267 0.000 0.994 92 I CA -0.573 60.486 61.300 -0.402 0.000 1.144 92 I CB 0.372 37.917 38.000 -0.759 0.000 1.314 92 I HN 0.712 nan 8.210 nan 0.000 0.445 93 H N 3.942 122.934 119.070 -0.129 0.000 2.748 93 H HA -0.159 4.399 4.556 0.003 0.000 0.322 93 H C 1.293 176.587 175.328 -0.057 0.000 1.208 93 H CA 0.456 56.462 56.048 -0.070 0.000 1.151 93 H CB -0.959 28.773 29.762 -0.049 0.000 1.505 93 H HN 1.155 nan 8.280 nan 0.000 0.429 94 G N -0.587 108.244 108.800 0.052 0.000 2.187 94 G HA2 -0.126 3.836 3.960 0.003 0.000 0.261 94 G HA3 -0.126 3.836 3.960 0.003 0.000 0.261 94 G C 1.136 176.045 174.900 0.015 0.000 1.000 94 G CA 1.201 46.317 45.100 0.027 0.000 0.718 94 G HN 1.782 nan 8.290 nan 0.000 0.519 95 G N -1.831 106.963 108.800 -0.010 0.000 2.131 95 G HA2 -0.061 3.901 3.960 0.003 0.000 0.223 95 G HA3 -0.061 3.901 3.960 0.003 0.000 0.223 95 G C 1.080 175.980 174.900 -0.001 0.000 0.990 95 G CA 0.932 46.027 45.100 -0.007 0.000 0.671 95 G HN 1.627 nan 8.290 nan 0.000 0.521 96 L N 0.816 122.046 121.223 0.012 0.000 2.043 96 L HA 0.187 4.529 4.340 0.003 0.000 0.212 96 L C 1.149 178.083 176.870 0.106 0.000 1.075 96 L CA 3.241 58.122 54.840 0.070 0.000 0.752 96 L CB -0.331 41.817 42.059 0.148 0.000 0.891 96 L HN 1.024 nan 8.230 nan 0.000 0.432 97 H N -3.889 115.172 119.070 -0.015 0.000 2.905 97 H HA 0.717 5.275 4.556 0.003 0.000 0.280 97 H C -0.774 174.475 175.328 -0.132 0.000 1.445 97 H CA -1.350 54.648 56.048 -0.083 0.000 1.165 97 H CB 0.565 30.276 29.762 -0.085 0.000 1.857 97 H HN -0.039 nan 8.280 nan 0.000 0.567 98 R N 0.118 120.532 120.500 -0.144 0.000 2.854 98 R HA 0.802 5.144 4.340 0.003 0.000 0.271 98 R C -1.242 174.922 176.300 -0.227 0.000 0.994 98 R CA -1.056 54.856 56.100 -0.314 0.000 0.945 98 R CB 2.522 32.404 30.300 -0.697 0.000 1.194 98 R HN 0.701 nan 8.270 nan 0.000 0.476 99 S N -0.456 115.228 115.700 -0.027 0.000 2.546 99 S HA 0.863 5.335 4.470 0.003 0.000 0.274 99 S C -0.951 173.908 174.600 0.431 0.000 1.121 99 S CA -0.813 57.504 58.200 0.195 0.000 0.887 99 S CB 2.363 65.664 63.200 0.167 0.000 1.094 99 S HN 0.821 nan 8.310 nan 0.000 0.474 100 G N 0.306 109.408 108.800 0.504 0.000 2.600 100 G HA2 0.568 4.530 3.960 0.003 0.000 0.293 100 G HA3 0.568 4.530 3.960 0.003 0.000 0.293 100 G C -1.612 173.423 174.900 0.225 0.000 1.408 100 G CA -0.516 44.823 45.100 0.397 0.000 0.782 100 G HN 0.548 nan 8.290 nan 0.000 0.482 101 T N 1.489 116.127 114.554 0.142 0.000 2.744 101 T HA 0.468 4.820 4.350 0.003 0.000 0.291 101 T C 0.434 175.153 174.700 0.033 0.000 0.957 101 T CA -0.136 62.002 62.100 0.064 0.000 1.002 101 T CB 0.660 69.548 68.868 0.033 0.000 0.919 101 T HN 0.338 nan 8.240 nan 0.000 0.468 102 L N 2.756 123.987 121.223 0.013 0.000 2.410 102 L HA 0.293 4.635 4.340 0.003 0.000 0.273 102 L C 1.656 178.512 176.870 -0.023 0.000 1.152 102 L CA -0.511 54.307 54.840 -0.037 0.000 0.855 102 L CB 0.639 42.660 42.059 -0.064 0.000 1.129 102 L HN 0.793 nan 8.230 nan 0.000 0.463 103 A N 2.635 125.434 122.820 -0.036 0.000 1.897 103 A HA -0.164 4.157 4.320 0.003 0.000 0.215 103 A C 2.039 179.609 177.584 -0.023 0.000 1.181 103 A CA 1.192 53.217 52.037 -0.021 0.000 0.620 103 A CB -0.325 18.661 19.000 -0.024 0.000 0.821 103 A HN 0.915 nan 8.150 nan 0.000 0.443 104 Q N -0.448 119.326 119.800 -0.044 0.000 2.079 104 Q HA -0.092 4.250 4.340 0.003 0.000 0.200 104 Q C -0.765 175.211 176.000 -0.041 0.000 0.974 104 Q CA 1.552 57.327 55.803 -0.047 0.000 0.840 104 Q CB -0.598 28.101 28.738 -0.065 0.000 0.898 104 Q HN 0.473 nan 8.270 nan 0.000 0.430 105 P HA -0.133 nan 4.420 nan 0.000 0.217 105 P C 1.240 178.542 177.300 0.003 0.000 1.150 105 P CA 1.018 64.107 63.100 -0.019 0.000 0.832 105 P CB 0.026 31.759 31.700 0.055 0.000 0.787 106 V N 0.085 120.026 119.914 0.045 0.000 2.307 106 V HA -0.214 3.907 4.120 0.003 0.000 0.245 106 V C 2.473 178.583 176.094 0.026 0.000 1.045 106 V CA 1.773 64.114 62.300 0.069 0.000 1.024 106 V CB -0.936 30.920 31.823 0.055 0.000 0.651 106 V HN 0.075 nan 8.190 nan 0.000 0.449 107 R N 0.083 120.585 120.500 0.004 0.000 2.092 107 R HA -0.040 4.301 4.340 0.003 0.000 0.231 107 R C 2.401 178.691 176.300 -0.016 0.000 1.119 107 R CA 1.325 57.422 56.100 -0.005 0.000 0.970 107 R CB -0.499 29.794 30.300 -0.011 0.000 0.864 107 R HN 0.534 nan 8.270 nan 0.000 0.440 108 A N 1.408 124.209 122.820 -0.032 0.000 1.897 108 A HA -0.036 4.286 4.320 0.003 0.000 0.215 108 A C 2.385 179.934 177.584 -0.057 0.000 1.181 108 A CA 1.435 53.445 52.037 -0.046 0.000 0.620 108 A CB -0.567 18.396 19.000 -0.062 0.000 0.821 108 A HN 0.354 nan 8.150 nan 0.000 0.443 109 A N 0.147 122.918 122.820 -0.082 0.000 1.851 109 A HA 0.086 4.408 4.320 0.003 0.000 0.216 109 A C 2.550 180.122 177.584 -0.020 0.000 1.195 109 A CA 2.470 54.454 52.037 -0.089 0.000 0.622 109 A CB -1.239 17.690 19.000 -0.118 0.000 0.831 109 A HN 1.138 nan 8.150 nan 0.000 0.444 110 A N -0.354 122.469 122.820 0.004 0.000 1.940 110 A HA 0.122 4.444 4.320 0.003 0.000 0.219 110 A C 2.459 180.045 177.584 0.003 0.000 1.176 110 A CA 2.230 54.276 52.037 0.014 0.000 0.631 110 A CB -0.981 18.032 19.000 0.021 0.000 0.814 110 A HN 1.178 nan 8.150 nan 0.000 0.446 111 A N -1.389 121.428 122.820 -0.006 0.000 2.067 111 A HA -0.009 4.313 4.320 0.003 0.000 0.219 111 A C 2.092 179.671 177.584 -0.009 0.000 1.158 111 A CA 1.939 53.972 52.037 -0.008 0.000 0.661 111 A CB -0.860 18.132 19.000 -0.012 0.000 0.801 111 A HN 0.403 nan 8.150 nan 0.000 0.452 112 T N -1.106 113.440 114.554 -0.014 0.000 3.113 112 T HA 0.332 4.684 4.350 0.003 0.000 0.256 112 T C 1.426 176.123 174.700 -0.005 0.000 1.131 112 T CA 1.136 63.228 62.100 -0.014 0.000 1.074 112 T CB 0.039 68.891 68.868 -0.026 0.000 0.944 112 T HN 1.342 nan 8.240 nan 0.000 0.516 113 G N 1.327 110.128 108.800 0.002 0.000 2.176 113 G HA2 -0.224 3.738 3.960 0.003 0.000 0.232 113 G HA3 -0.224 3.738 3.960 0.003 0.000 0.232 113 G C 0.292 175.202 174.900 0.017 0.000 0.986 113 G CA 0.039 45.144 45.100 0.009 0.000 0.643 113 G HN 0.901 nan 8.290 nan 0.000 0.522 114 V N -0.743 119.182 119.914 0.018 0.000 2.509 114 V HA 0.821 4.943 4.120 0.003 0.000 0.284 114 V C -1.860 174.269 176.094 0.058 0.000 1.047 114 V CA -2.163 60.159 62.300 0.037 0.000 0.952 114 V CB 1.488 33.333 31.823 0.036 0.000 0.988 114 V HN 0.100 nan 8.190 nan 0.000 0.469 115 P HA 0.348 nan 4.420 nan 0.000 0.275 115 P C -0.824 176.545 177.300 0.115 0.000 1.228 115 P CA -0.133 63.012 63.100 0.075 0.000 0.786 115 P CB 1.190 32.927 31.700 0.062 0.000 0.927 116 V N 3.437 123.417 119.914 0.110 0.000 2.588 116 V HA 0.396 4.518 4.120 0.003 0.000 0.304 116 V C -0.161 175.996 176.094 0.105 0.000 1.042 116 V CA -0.695 61.684 62.300 0.131 0.000 0.877 116 V CB 1.734 33.639 31.823 0.136 0.000 0.996 116 V HN 0.382 nan 8.190 nan 0.000 0.425 117 L N 6.238 127.536 121.223 0.125 0.000 2.341 117 L HA 0.738 5.079 4.340 0.003 0.000 0.278 117 L C -0.870 176.080 176.870 0.134 0.000 1.005 117 L CA 0.027 54.964 54.840 0.162 0.000 0.818 117 L CB 1.475 43.672 42.059 0.228 0.000 1.259 117 L HN 0.587 nan 8.230 nan 0.000 0.418 118 I N 4.202 124.824 120.570 0.087 0.000 2.447 118 I HA 0.403 4.574 4.170 0.003 0.000 0.287 118 I C -0.620 175.543 176.117 0.078 0.000 1.023 118 I CA -0.501 60.790 61.300 -0.016 0.000 1.083 118 I CB 1.950 39.940 38.000 -0.016 0.000 1.245 118 I HN 0.609 nan 8.210 nan 0.000 0.434 119 E N 7.149 127.400 120.200 0.087 0.000 2.133 119 E HA 0.649 5.001 4.350 0.003 0.000 0.274 119 E C -1.320 175.318 176.600 0.063 0.000 0.930 119 E CA -0.592 55.893 56.400 0.142 0.000 0.770 119 E CB 1.538 31.422 29.700 0.307 0.000 1.104 119 E HN 0.497 nan 8.360 nan 0.000 0.403 120 V N 0.821 120.773 119.914 0.064 0.000 3.206 120 V HA 0.442 4.564 4.120 0.003 0.000 0.305 120 V C -0.585 175.542 176.094 0.054 0.000 1.257 120 V CA -1.194 61.136 62.300 0.050 0.000 1.057 120 V CB 1.523 33.373 31.823 0.047 0.000 1.075 120 V HN 0.774 nan 8.190 nan 0.000 0.443 121 D N 0.690 121.116 120.400 0.043 0.000 2.384 121 D HA 0.231 4.873 4.640 0.003 0.000 0.244 121 D C 1.189 177.542 176.300 0.090 0.000 1.251 121 D CA -0.294 53.733 54.000 0.045 0.000 0.961 121 D CB 0.605 41.419 40.800 0.025 0.000 1.116 121 D HN 0.535 nan 8.370 nan 0.000 0.484 122 L N -0.164 121.131 121.223 0.119 0.000 2.046 122 L HA -0.146 4.196 4.340 0.003 0.000 0.208 122 L C 2.593 179.541 176.870 0.129 0.000 1.077 122 L CA 1.707 56.681 54.840 0.222 0.000 0.747 122 L CB -0.770 41.438 42.059 0.249 0.000 0.896 122 L HN 0.588 nan 8.230 nan 0.000 0.432 123 A N 0.582 123.438 122.820 0.061 0.000 1.877 123 A HA -0.140 4.182 4.320 0.003 0.000 0.216 123 A C 2.433 180.005 177.584 -0.020 0.000 1.186 123 A CA 1.820 53.858 52.037 0.003 0.000 0.620 123 A CB -1.334 17.648 19.000 -0.030 0.000 0.822 123 A HN 0.441 nan 8.150 nan 0.000 0.443 124 G N -0.598 108.200 108.800 -0.005 0.000 2.440 124 G HA2 -0.014 3.948 3.960 0.003 0.000 0.218 124 G HA3 -0.014 3.948 3.960 0.003 0.000 0.218 124 G C 1.726 176.627 174.900 0.001 0.000 1.154 124 G CA 1.534 46.631 45.100 -0.005 0.000 0.767 124 G HN 0.810 nan 8.290 nan 0.000 0.552 125 A N 0.652 123.489 122.820 0.028 0.000 1.873 125 A HA 0.016 4.338 4.320 0.003 0.000 0.215 125 A C 2.311 179.824 177.584 -0.120 0.000 1.186 125 A CA 1.813 53.846 52.037 -0.008 0.000 0.616 125 A CB -0.496 18.552 19.000 0.080 0.000 0.823 125 A HN 0.358 nan 8.150 nan 0.000 0.442 126 R N -0.291 120.130 120.500 -0.132 0.000 2.103 126 R HA -0.163 4.179 4.340 0.003 0.000 0.242 126 R C 2.224 178.467 176.300 -0.094 0.000 1.142 126 R CA 1.643 57.657 56.100 -0.142 0.000 0.960 126 R CB -0.411 29.831 30.300 -0.096 0.000 0.858 126 R HN 0.443 nan 8.270 nan 0.000 0.439 127 A N 0.616 123.394 122.820 -0.070 0.000 1.969 127 A HA -0.090 4.232 4.320 0.003 0.000 0.218 127 A C 2.114 179.675 177.584 -0.038 0.000 1.169 127 A CA 1.208 53.211 52.037 -0.056 0.000 0.635 127 A CB -0.353 18.606 19.000 -0.068 0.000 0.810 127 A HN 0.378 nan 8.150 nan 0.000 0.445 128 I N -1.035 119.513 120.570 -0.036 0.000 2.439 128 I HA -0.169 4.003 4.170 0.003 0.000 0.251 128 I C 2.394 178.490 176.117 -0.034 0.000 1.139 128 I CA 1.415 62.702 61.300 -0.021 0.000 1.438 128 I CB -0.087 37.908 38.000 -0.009 0.000 1.085 128 I HN 0.184 nan 8.210 nan 0.000 0.427 129 K N 1.539 121.901 120.400 -0.064 0.000 2.147 129 K HA -0.152 4.170 4.320 0.003 0.000 0.205 129 K C 1.912 178.483 176.600 -0.047 0.000 1.049 129 K CA 1.469 57.715 56.287 -0.068 0.000 0.936 129 K CB 0.007 32.437 32.500 -0.116 0.000 0.722 129 K HN 0.202 nan 8.250 nan 0.000 0.446 130 K N -0.927 119.448 120.400 -0.042 0.000 2.076 130 K HA -0.049 4.273 4.320 0.003 0.000 0.204 130 K C 2.027 178.618 176.600 -0.015 0.000 1.051 130 K CA 1.713 57.983 56.287 -0.028 0.000 0.949 130 K CB -0.149 32.335 32.500 -0.026 0.000 0.726 130 K HN 0.389 nan 8.250 nan 0.000 0.443 131 T N -1.299 113.249 114.554 -0.010 0.000 3.043 131 T HA 0.031 4.383 4.350 0.003 0.000 0.263 131 T C 1.103 175.802 174.700 -0.003 0.000 1.094 131 T CA 0.368 62.467 62.100 -0.001 0.000 1.127 131 T CB 0.128 69.002 68.868 0.010 0.000 0.905 131 T HN 0.043 nan 8.240 nan 0.000 0.490 132 M N 1.603 121.200 119.600 -0.006 0.000 2.067 132 M HA 0.363 4.845 4.480 0.003 0.000 0.214 132 M C -2.603 173.693 176.300 -0.007 0.000 0.891 132 M CA -2.145 53.152 55.300 -0.004 0.000 0.697 132 M CB 1.721 34.322 32.600 0.002 0.000 1.616 132 M HN -0.163 nan 8.290 nan 0.000 0.354 133 P HA -0.181 nan 4.420 nan 0.000 0.219 133 P C 0.889 178.186 177.300 -0.005 0.000 1.146 133 P CA 1.215 64.308 63.100 -0.012 0.000 0.808 133 P CB -0.086 31.608 31.700 -0.011 0.000 0.779 134 E N -0.162 120.038 120.200 0.000 0.000 2.511 134 E HA 0.032 4.384 4.350 0.003 0.000 0.196 134 E C 0.541 177.148 176.600 0.012 0.000 1.066 134 E CA 0.027 56.431 56.400 0.006 0.000 0.871 134 E CB -0.607 29.097 29.700 0.007 0.000 0.863 134 E HN 0.046 nan 8.360 nan 0.000 0.520 135 A N 1.251 124.078 122.820 0.011 0.000 2.425 135 A HA 0.355 4.677 4.320 0.003 0.000 0.249 135 A C 0.068 177.667 177.584 0.024 0.000 1.084 135 A CA -0.499 51.550 52.037 0.020 0.000 0.781 135 A CB 0.811 19.821 19.000 0.017 0.000 1.019 135 A HN 0.086 nan 8.150 nan 0.000 0.490 136 V N 3.077 123.016 119.914 0.041 0.000 2.364 136 V HA 0.357 4.478 4.120 0.003 0.000 0.272 136 V C 0.737 176.882 176.094 0.085 0.000 1.036 136 V CA -0.067 62.267 62.300 0.056 0.000 0.880 136 V CB 0.871 32.729 31.823 0.060 0.000 0.991 136 V HN 1.013 nan 8.190 nan 0.000 0.460 137 T N 2.818 117.429 114.554 0.095 0.000 2.817 137 T HA 0.700 5.052 4.350 0.003 0.000 0.293 137 T C -0.506 174.414 174.700 0.367 0.000 0.964 137 T CA -0.605 61.606 62.100 0.185 0.000 1.085 137 T CB 1.425 70.278 68.868 -0.026 0.000 0.921 137 T HN 0.304 nan 8.240 nan 0.000 0.502 138 V N 3.877 124.046 119.914 0.425 0.000 2.588 138 V HA 0.506 4.628 4.120 0.003 0.000 0.304 138 V C -0.896 175.301 176.094 0.172 0.000 1.042 138 V CA -1.114 61.365 62.300 0.299 0.000 0.877 138 V CB 1.739 33.652 31.823 0.150 0.000 0.996 138 V HN 0.969 nan 8.190 nan 0.000 0.425 139 F N 5.266 125.080 119.950 -0.227 0.000 2.388 139 F HA 0.616 5.145 4.527 0.003 0.000 0.358 139 F C -0.291 175.360 175.800 -0.248 0.000 1.122 139 F CA -0.753 56.910 58.000 -0.561 0.000 1.056 139 F CB 1.365 39.811 39.000 -0.924 0.000 1.155 139 F HN 0.438 nan 8.300 nan 0.000 0.461 140 L N 7.106 128.117 121.223 -0.353 0.000 2.385 140 L HA 0.503 4.845 4.340 0.003 0.000 0.285 140 L C -0.068 176.693 176.870 -0.181 0.000 1.125 140 L CA 0.007 54.733 54.840 -0.189 0.000 0.890 140 L CB -0.325 41.619 42.059 -0.191 0.000 1.251 140 L HN 0.657 nan 8.230 nan 0.000 0.445 141 A N 7.847 130.735 122.820 0.112 0.000 2.316 141 A HA 0.724 5.046 4.320 0.003 0.000 0.284 141 A C -2.407 175.222 177.584 0.076 0.000 1.115 141 A CA -1.301 50.866 52.037 0.217 0.000 0.812 141 A CB -0.163 18.995 19.000 0.262 0.000 1.064 141 A HN 0.599 nan 8.150 nan 0.000 0.489 142 P HA 0.166 nan 4.420 nan 0.000 0.272 142 P C -2.146 175.174 177.300 0.033 0.000 1.230 142 P CA -1.202 61.909 63.100 0.019 0.000 0.788 142 P CB 0.369 32.069 31.700 -0.000 0.000 0.949 143 P HA -0.052 nan 4.420 nan 0.000 0.223 143 P C 0.325 177.645 177.300 0.033 0.000 1.151 143 P CA 1.144 64.256 63.100 0.019 0.000 0.787 143 P CB 0.173 31.875 31.700 0.004 0.000 0.788 144 S N -3.356 112.364 115.700 0.033 0.000 2.588 144 S HA 0.162 4.633 4.470 0.003 0.000 0.269 144 S C 0.354 175.005 174.600 0.084 0.000 1.157 144 S CA -0.958 57.285 58.200 0.072 0.000 0.824 144 S CB 0.149 63.383 63.200 0.055 0.000 1.126 144 S HN 0.126 nan 8.310 nan 0.000 0.464 145 W N 1.546 122.853 121.300 0.011 0.000 2.318 145 W HA -0.231 4.431 4.660 0.003 0.000 0.313 145 W C 1.522 178.046 176.519 0.009 0.000 1.221 145 W CA 2.429 59.781 57.345 0.012 0.000 1.266 145 W CB -0.504 28.961 29.460 0.009 0.000 1.150 145 W HN 0.943 nan 8.180 nan 0.000 0.496 146 Q N -0.156 119.597 119.800 -0.079 0.000 2.181 146 Q HA -0.246 4.096 4.340 0.003 0.000 0.205 146 Q C 2.083 177.950 176.000 -0.222 0.000 0.980 146 Q CA 2.019 57.724 55.803 -0.163 0.000 0.862 146 Q CB -0.544 28.195 28.738 0.002 0.000 0.905 146 Q HN 0.330 nan 8.270 nan 0.000 0.429 147 D N 0.183 120.480 120.400 -0.172 0.000 2.097 147 D HA -0.156 4.486 4.640 0.003 0.000 0.197 147 D C 1.901 178.069 176.300 -0.221 0.000 0.984 147 D CA 0.736 54.646 54.000 -0.149 0.000 0.826 147 D CB 0.178 40.924 40.800 -0.090 0.000 0.973 147 D HN 0.155 nan 8.370 nan 0.000 0.460 148 L N 1.491 122.532 121.223 -0.304 0.000 2.012 148 L HA -0.174 4.168 4.340 0.003 0.000 0.210 148 L C 2.555 179.133 176.870 -0.487 0.000 1.073 148 L CA 1.807 56.426 54.840 -0.368 0.000 0.748 148 L CB -1.133 40.687 42.059 -0.398 0.000 0.891 148 L HN 0.116 nan 8.230 nan 0.000 0.431 149 Q N -0.972 118.371 119.800 -0.762 0.000 2.084 149 Q HA -0.207 4.135 4.340 0.003 0.000 0.202 149 Q C 2.101 177.925 176.000 -0.292 0.000 0.978 149 Q CA 1.800 57.228 55.803 -0.624 0.000 0.844 149 Q CB -0.183 28.123 28.738 -0.721 0.000 0.898 149 Q HN 0.618 nan 8.270 nan 0.000 0.426 150 A N 1.014 123.691 122.820 -0.239 0.000 1.940 150 A HA -0.194 4.128 4.320 0.003 0.000 0.219 150 A C 2.053 179.566 177.584 -0.117 0.000 1.176 150 A CA 1.531 53.486 52.037 -0.137 0.000 0.631 150 A CB -0.444 18.489 19.000 -0.111 0.000 0.814 150 A HN 0.371 nan 8.150 nan 0.000 0.446 151 R N -0.764 119.653 120.500 -0.139 0.000 2.115 151 R HA 0.102 4.444 4.340 0.003 0.000 0.226 151 R C 1.952 178.195 176.300 -0.094 0.000 1.100 151 R CA 0.969 57.006 56.100 -0.106 0.000 0.980 151 R CB -0.351 29.884 30.300 -0.108 0.000 0.875 151 R HN 0.508 nan 8.270 nan 0.000 0.445 152 L N 0.220 121.370 121.223 -0.121 0.000 2.093 152 L HA -0.143 4.199 4.340 0.003 0.000 0.208 152 L C 2.251 179.088 176.870 -0.054 0.000 1.085 152 L CA 1.215 56.005 54.840 -0.084 0.000 0.755 152 L CB -0.298 41.703 42.059 -0.097 0.000 0.904 152 L HN 0.165 nan 8.230 nan 0.000 0.435 153 I N -0.818 119.716 120.570 -0.060 0.000 2.233 153 I HA -0.100 4.071 4.170 0.003 0.000 0.243 153 I C 1.848 177.946 176.117 -0.031 0.000 1.093 153 I CA 0.895 62.174 61.300 -0.034 0.000 1.380 153 I CB -0.729 37.252 38.000 -0.031 0.000 1.067 153 I HN 0.427 nan 8.210 nan 0.000 0.413 154 G N 1.042 109.817 108.800 -0.042 0.000 2.611 154 G HA2 -0.342 3.620 3.960 0.003 0.000 0.301 154 G HA3 -0.342 3.620 3.960 0.003 0.000 0.301 154 G C 0.799 175.684 174.900 -0.024 0.000 1.233 154 G CA 0.265 45.345 45.100 -0.034 0.000 0.993 154 G HN 0.219 nan 8.290 nan 0.000 0.553 155 R N 2.315 122.804 120.500 -0.018 0.000 2.323 155 R HA 0.212 4.554 4.340 0.003 0.000 0.198 155 R C 2.029 178.323 176.300 -0.009 0.000 0.988 155 R CA 1.426 57.519 56.100 -0.013 0.000 1.041 155 R CB -0.820 29.473 30.300 -0.011 0.000 0.926 155 R HN 2.136 nan 8.270 nan 0.000 0.476 156 G N 1.207 110.001 108.800 -0.009 0.000 2.198 156 G HA2 -0.315 3.647 3.960 0.003 0.000 0.257 156 G HA3 -0.315 3.647 3.960 0.003 0.000 0.257 156 G C 0.813 175.712 174.900 -0.002 0.000 1.042 156 G CA 0.889 45.986 45.100 -0.005 0.000 0.791 156 G HN 0.421 nan 8.290 nan 0.000 0.502 157 T N -2.946 111.606 114.554 -0.003 0.000 3.088 157 T HA 0.310 4.662 4.350 0.003 0.000 0.259 157 T C 0.794 175.495 174.700 0.001 0.000 1.122 157 T CA 1.155 63.254 62.100 -0.001 0.000 1.095 157 T CB 0.569 69.436 68.868 -0.002 0.000 0.930 157 T HN 0.613 nan 8.240 nan 0.000 0.508 158 E N 1.804 122.005 120.200 0.002 0.000 2.239 158 E HA 0.435 4.787 4.350 0.003 0.000 0.261 158 E C 0.011 176.615 176.600 0.007 0.000 1.016 158 E CA -0.783 55.620 56.400 0.005 0.000 0.882 158 E CB 1.324 31.027 29.700 0.006 0.000 1.190 158 E HN 0.399 nan 8.360 nan 0.000 0.415 159 T N -1.939 112.620 114.554 0.009 0.000 2.828 159 T HA 0.305 4.657 4.350 0.003 0.000 0.290 159 T C 1.152 175.860 174.700 0.014 0.000 1.019 159 T CA -0.182 61.924 62.100 0.010 0.000 1.031 159 T CB 1.290 70.165 68.868 0.010 0.000 1.001 159 T HN 0.514 nan 8.240 nan 0.000 0.531 160 A N 0.978 123.807 122.820 0.015 0.000 1.908 160 A HA -0.119 4.203 4.320 0.003 0.000 0.218 160 A C 2.056 179.653 177.584 0.022 0.000 1.181 160 A CA 1.765 53.813 52.037 0.019 0.000 0.627 160 A CB -1.005 18.006 19.000 0.018 0.000 0.818 160 A HN 0.918 nan 8.150 nan 0.000 0.445 161 D N -0.281 120.130 120.400 0.019 0.000 2.117 161 D HA -0.099 4.542 4.640 0.003 0.000 0.197 161 D C 2.114 178.428 176.300 0.023 0.000 0.987 161 D CA 1.498 55.511 54.000 0.020 0.000 0.829 161 D CB -0.468 40.341 40.800 0.016 0.000 0.961 161 D HN 0.237 nan 8.370 nan 0.000 0.460 162 V N 1.452 121.378 119.914 0.021 0.000 2.295 162 V HA -0.216 3.906 4.120 0.003 0.000 0.246 162 V C 2.567 178.677 176.094 0.027 0.000 1.049 162 V CA 1.109 63.422 62.300 0.022 0.000 1.024 162 V CB -0.362 31.472 31.823 0.017 0.000 0.648 162 V HN 0.167 nan 8.190 nan 0.000 0.447 163 I N -0.308 120.279 120.570 0.027 0.000 2.179 163 I HA -0.297 3.875 4.170 0.003 0.000 0.242 163 I C 2.663 178.811 176.117 0.052 0.000 1.088 163 I CA 1.708 63.028 61.300 0.033 0.000 1.357 163 I CB -0.401 37.616 38.000 0.028 0.000 1.051 163 I HN 0.329 nan 8.210 nan 0.000 0.409 164 Q N 1.278 121.108 119.800 0.050 0.000 2.061 164 Q HA -0.253 4.089 4.340 0.003 0.000 0.204 164 Q C 2.251 178.288 176.000 0.062 0.000 0.984 164 Q CA 1.816 57.654 55.803 0.059 0.000 0.846 164 Q CB -0.313 28.450 28.738 0.043 0.000 0.902 164 Q HN 0.284 nan 8.270 nan 0.000 0.421 165 R N -0.486 120.043 120.500 0.048 0.000 2.081 165 R HA -0.104 4.238 4.340 0.003 0.000 0.235 165 R C 2.250 178.587 176.300 0.062 0.000 1.131 165 R CA 1.505 57.633 56.100 0.048 0.000 0.960 165 R CB -0.078 30.244 30.300 0.036 0.000 0.856 165 R HN 0.211 nan 8.270 nan 0.000 0.436 166 R N 0.168 120.704 120.500 0.060 0.000 2.105 166 R HA -0.121 4.221 4.340 0.003 0.000 0.239 166 R C 2.360 178.729 176.300 0.115 0.000 1.135 166 R CA 1.550 57.690 56.100 0.067 0.000 0.967 166 R CB -0.317 30.008 30.300 0.041 0.000 0.861 166 R HN 0.299 nan 8.270 nan 0.000 0.442 167 L N 0.341 121.655 121.223 0.152 0.000 2.072 167 L HA -0.157 4.185 4.340 0.003 0.000 0.205 167 L C 1.777 178.808 176.870 0.268 0.000 1.079 167 L CA 1.015 56.032 54.840 0.295 0.000 0.752 167 L CB -0.437 41.818 42.059 0.327 0.000 0.906 167 L HN 0.118 nan 8.230 nan 0.000 0.436 168 D N -0.384 120.100 120.400 0.141 0.000 2.117 168 D HA -0.138 4.504 4.640 0.003 0.000 0.198 168 D C 2.175 178.533 176.300 0.096 0.000 0.982 168 D CA 1.560 55.611 54.000 0.086 0.000 0.828 168 D CB -0.218 40.612 40.800 0.050 0.000 0.967 168 D HN 0.216 nan 8.370 nan 0.000 0.464 169 T N 0.861 115.475 114.554 0.100 0.000 2.759 169 T HA -0.153 4.199 4.350 0.003 0.000 0.269 169 T C 1.981 176.759 174.700 0.129 0.000 1.042 169 T CA 1.564 63.720 62.100 0.093 0.000 1.140 169 T CB -0.203 68.710 68.868 0.075 0.000 0.864 169 T HN 0.205 nan 8.240 nan 0.000 0.455 170 A N 1.512 124.446 122.820 0.191 0.000 1.897 170 A HA -0.033 4.289 4.320 0.003 0.000 0.215 170 A C 2.395 180.161 177.584 0.303 0.000 1.181 170 A CA 1.000 53.189 52.037 0.254 0.000 0.620 170 A CB -0.386 18.798 19.000 0.307 0.000 0.821 170 A HN 0.355 nan 8.150 nan 0.000 0.443 171 R N -0.595 120.058 120.500 0.256 0.000 2.081 171 R HA -0.061 4.281 4.340 0.003 0.000 0.235 171 R C 1.989 178.331 176.300 0.069 0.000 1.131 171 R CA 1.576 57.727 56.100 0.085 0.000 0.960 171 R CB -0.521 29.711 30.300 -0.113 0.000 0.856 171 R HN 0.564 nan 8.270 nan 0.000 0.436 172 I N 0.939 121.553 120.570 0.073 0.000 2.179 172 I HA -0.261 3.911 4.170 0.003 0.000 0.242 172 I C 2.138 178.317 176.117 0.102 0.000 1.088 172 I CA 1.478 62.818 61.300 0.065 0.000 1.357 172 I CB -0.216 37.818 38.000 0.057 0.000 1.051 172 I HN 0.208 nan 8.210 nan 0.000 0.409 173 E N 0.597 120.883 120.200 0.143 0.000 2.110 173 E HA -0.209 4.143 4.350 0.003 0.000 0.193 173 E C 2.314 179.076 176.600 0.270 0.000 0.988 173 E CA 1.101 57.623 56.400 0.204 0.000 0.804 173 E CB -0.127 29.686 29.700 0.188 0.000 0.745 173 E HN 0.471 nan 8.360 nan 0.000 0.458 174 L N 0.471 121.834 121.223 0.235 0.000 2.131 174 L HA -0.167 4.175 4.340 0.003 0.000 0.210 174 L C 2.463 179.318 176.870 -0.024 0.000 1.092 174 L CA 0.866 55.807 54.840 0.169 0.000 0.759 174 L CB -0.389 41.781 42.059 0.185 0.000 0.903 174 L HN 0.146 nan 8.230 nan 0.000 0.435 175 A N -0.181 122.644 122.820 0.008 0.000 2.172 175 A HA 0.002 4.324 4.320 0.003 0.000 0.216 175 A C 2.393 179.954 177.584 -0.038 0.000 1.154 175 A CA 1.194 53.212 52.037 -0.033 0.000 0.701 175 A CB -0.453 18.541 19.000 -0.009 0.000 0.789 175 A HN 0.382 nan 8.150 nan 0.000 0.465 176 A N 0.329 123.154 122.820 0.007 0.000 2.168 176 A HA -0.101 4.221 4.320 0.003 0.000 0.215 176 A C 2.062 179.639 177.584 -0.012 0.000 1.152 176 A CA 1.223 53.311 52.037 0.086 0.000 0.716 176 A CB -0.517 18.656 19.000 0.289 0.000 0.794 176 A HN 0.814 nan 8.150 nan 0.000 0.465 177 Q N -0.789 118.737 119.800 -0.457 0.000 2.224 177 Q HA -0.038 4.304 4.340 0.003 0.000 0.203 177 Q C 1.750 177.598 176.000 -0.253 0.000 0.970 177 Q CA 1.429 56.685 55.803 -0.912 0.000 0.865 177 Q CB -0.781 27.011 28.738 -1.577 0.000 0.922 177 Q HN 0.370 nan 8.270 nan 0.000 0.445 178 G N 1.158 109.879 108.800 -0.131 0.000 2.470 178 G HA2 -0.207 3.755 3.960 0.003 0.000 0.220 178 G HA3 -0.207 3.755 3.960 0.003 0.000 0.220 178 G C 0.720 175.645 174.900 0.041 0.000 1.121 178 G CA 0.832 45.911 45.100 -0.034 0.000 0.766 178 G HN 0.361 nan 8.290 nan 0.000 0.553 179 D N -0.218 120.239 120.400 0.096 0.000 2.317 179 D HA 0.061 4.703 4.640 0.003 0.000 0.211 179 D C 0.431 176.761 176.300 0.050 0.000 0.966 179 D CA 0.032 54.071 54.000 0.065 0.000 0.876 179 D CB -0.009 40.806 40.800 0.026 0.000 0.927 179 D HN 0.221 nan 8.370 nan 0.000 0.519 180 F N 1.475 121.427 119.950 0.004 0.000 2.410 180 F HA 0.078 4.607 4.527 0.004 0.000 0.334 180 F C 1.777 177.595 175.800 0.031 0.000 1.134 180 F CA -0.523 57.506 58.000 0.048 0.000 1.227 180 F CB 0.772 39.840 39.000 0.113 0.000 1.194 180 F HN -0.257 nan 8.300 nan 0.000 0.571 181 D N 0.722 121.223 120.400 0.169 0.000 2.144 181 D HA -0.087 4.555 4.640 0.003 0.000 0.199 181 D C 0.381 176.758 176.300 0.128 0.000 0.984 181 D CA 1.595 55.662 54.000 0.110 0.000 0.834 181 D CB 0.206 41.053 40.800 0.078 0.000 0.955 181 D HN 0.285 nan 8.370 nan 0.000 0.465 182 K N -0.047 120.462 120.400 0.182 0.000 2.508 182 K HA 0.523 4.845 4.320 0.003 0.000 0.260 182 K C -0.978 175.715 176.600 0.154 0.000 0.949 182 K CA -0.775 55.594 56.287 0.136 0.000 0.834 182 K CB 3.267 35.831 32.500 0.107 0.000 1.365 182 K HN -0.269 nan 8.250 nan 0.000 0.437 183 V N 1.592 121.564 119.914 0.098 0.000 2.487 183 V HA 0.384 4.506 4.120 0.003 0.000 0.298 183 V C -0.610 175.529 176.094 0.076 0.000 1.028 183 V CA -0.925 61.430 62.300 0.092 0.000 0.860 183 V CB 2.017 33.863 31.823 0.038 0.000 0.991 183 V HN 0.447 nan 8.190 nan 0.000 0.427 184 V N 5.519 125.479 119.914 0.077 0.000 2.417 184 V HA 0.446 4.568 4.120 0.003 0.000 0.291 184 V C -0.143 175.979 176.094 0.047 0.000 1.024 184 V CA -0.667 61.661 62.300 0.048 0.000 0.861 184 V CB 2.105 33.947 31.823 0.031 0.000 0.985 184 V HN 0.609 nan 8.190 nan 0.000 0.436 185 V N 3.985 123.921 119.914 0.037 0.000 2.432 185 V HA 0.250 4.372 4.120 0.003 0.000 0.275 185 V C 0.711 176.814 176.094 0.015 0.000 1.043 185 V CA -0.496 61.825 62.300 0.034 0.000 0.925 185 V CB 1.319 33.160 31.823 0.031 0.000 0.985 185 V HN 0.864 nan 8.190 nan 0.000 0.466 186 N N 4.188 122.892 118.700 0.007 0.000 3.243 186 N HA 0.121 4.863 4.740 0.003 0.000 0.310 186 N C 1.390 176.893 175.510 -0.011 0.000 1.313 186 N CA 0.046 53.090 53.050 -0.011 0.000 1.204 186 N CB -0.082 38.389 38.487 -0.027 0.000 1.483 186 N HN 0.522 nan 8.380 nan 0.000 0.553 187 R N -0.032 120.465 120.500 -0.004 0.000 2.148 187 R HA 0.018 4.360 4.340 0.003 0.000 0.223 187 R C 0.346 176.639 176.300 -0.011 0.000 1.088 187 R CA 0.683 56.780 56.100 -0.005 0.000 0.985 187 R CB 0.147 30.447 30.300 -0.000 0.000 0.880 187 R HN 0.181 nan 8.270 nan 0.000 0.451 188 R N -0.148 120.345 120.500 -0.012 0.000 2.563 188 R HA 0.037 4.379 4.340 0.003 0.000 0.262 188 R C 0.219 176.508 176.300 -0.018 0.000 1.128 188 R CA -0.359 55.732 56.100 -0.015 0.000 0.969 188 R CB 0.774 31.067 30.300 -0.011 0.000 1.251 188 R HN -0.052 nan 8.270 nan 0.000 0.442 189 L N 2.996 124.206 121.223 -0.022 0.000 1.997 189 L HA -0.127 4.215 4.340 0.003 0.000 0.216 189 L C 1.097 177.954 176.870 -0.022 0.000 1.074 189 L CA 2.274 57.099 54.840 -0.025 0.000 0.763 189 L CB -0.204 41.838 42.059 -0.028 0.000 0.890 189 L HN 0.891 nan 8.230 nan 0.000 0.434 190 E N -0.441 119.747 120.200 -0.019 0.000 2.106 190 E HA -0.143 4.208 4.350 0.003 0.000 0.192 190 E C 2.229 178.821 176.600 -0.013 0.000 0.984 190 E CA 1.455 57.845 56.400 -0.017 0.000 0.806 190 E CB -0.319 29.372 29.700 -0.014 0.000 0.750 190 E HN 0.750 nan 8.360 nan 0.000 0.458 191 S N 0.173 115.867 115.700 -0.010 0.000 2.446 191 S HA 0.121 4.593 4.470 0.003 0.000 0.225 191 S C 2.140 176.737 174.600 -0.006 0.000 1.016 191 S CA 0.441 58.637 58.200 -0.006 0.000 0.943 191 S CB 0.025 63.223 63.200 -0.004 0.000 0.786 191 S HN 0.270 nan 8.310 nan 0.000 0.508 192 A N 1.051 123.865 122.820 -0.010 0.000 1.898 192 A HA -0.049 4.273 4.320 0.003 0.000 0.216 192 A C 2.467 180.044 177.584 -0.012 0.000 1.181 192 A CA 1.229 53.260 52.037 -0.010 0.000 0.620 192 A CB -1.506 17.484 19.000 -0.017 0.000 0.819 192 A HN 0.677 nan 8.150 nan 0.000 0.442 193 c N -0.499 118.090 118.600 -0.018 0.000 2.432 193 c HA 0.039 4.611 4.570 0.003 0.000 0.277 193 c C 3.146 177.228 174.090 -0.012 0.000 1.249 193 c CA 1.363 57.680 56.329 -0.021 0.000 1.725 193 c CB -1.346 41.148 42.510 -0.027 0.000 2.028 193 c HN 0.675 nan 8.230 nan 0.000 0.477 194 A N 0.308 123.123 122.820 -0.009 0.000 1.883 194 A HA -0.221 4.101 4.320 0.003 0.000 0.217 194 A C 2.028 179.613 177.584 0.002 0.000 1.186 194 A CA 2.071 54.106 52.037 -0.004 0.000 0.624 194 A CB -0.854 18.144 19.000 -0.003 0.000 0.822 194 A HN 0.800 nan 8.150 nan 0.000 0.444 195 E N -0.358 119.845 120.200 0.004 0.000 2.085 195 E HA -0.184 4.168 4.350 0.003 0.000 0.194 195 E C 1.956 178.564 176.600 0.014 0.000 0.994 195 E CA 1.276 57.682 56.400 0.010 0.000 0.801 195 E CB -0.320 29.388 29.700 0.013 0.000 0.743 195 E HN 0.633 nan 8.360 nan 0.000 0.453 196 L N 0.433 121.662 121.223 0.010 0.000 2.093 196 L HA -0.165 4.177 4.340 0.003 0.000 0.208 196 L C 2.459 179.337 176.870 0.014 0.000 1.085 196 L CA 0.537 55.386 54.840 0.014 0.000 0.755 196 L CB -0.293 41.770 42.059 0.007 0.000 0.904 196 L HN 0.026 nan 8.230 nan 0.000 0.435 197 V N -0.824 119.094 119.914 0.006 0.000 2.282 197 V HA -0.343 3.779 4.120 0.003 0.000 0.249 197 V C 2.569 178.671 176.094 0.013 0.000 1.057 197 V CA 2.238 64.543 62.300 0.007 0.000 1.032 197 V CB -0.544 31.279 31.823 0.001 0.000 0.645 197 V HN 0.405 nan 8.190 nan 0.000 0.447 198 S N -0.312 115.395 115.700 0.013 0.000 2.382 198 S HA -0.095 4.377 4.470 0.003 0.000 0.228 198 S C 1.878 176.490 174.600 0.020 0.000 1.027 198 S CA 1.380 59.590 58.200 0.015 0.000 0.991 198 S CB -0.346 62.862 63.200 0.014 0.000 0.823 198 S HN 0.458 nan 8.310 nan 0.000 0.469 199 L N 0.706 121.944 121.223 0.024 0.000 2.083 199 L HA -0.090 4.252 4.340 0.003 0.000 0.209 199 L C 2.184 179.074 176.870 0.032 0.000 1.083 199 L CA 1.072 55.931 54.840 0.031 0.000 0.752 199 L CB -0.394 41.688 42.059 0.038 0.000 0.899 199 L HN 0.284 nan 8.230 nan 0.000 0.433 200 L N -0.702 120.540 121.223 0.031 0.000 2.131 200 L HA -0.070 4.272 4.340 0.003 0.000 0.206 200 L C 1.548 178.437 176.870 0.031 0.000 1.087 200 L CA 0.511 55.372 54.840 0.035 0.000 0.767 200 L CB -0.004 42.076 42.059 0.035 0.000 0.917 200 L HN 0.202 nan 8.230 nan 0.000 0.441 201 V N -2.483 117.446 119.914 0.025 0.000 2.993 201 V HA 0.546 4.668 4.120 0.003 0.000 0.377 201 V C 0.813 176.919 176.094 0.019 0.000 1.318 201 V CA -0.319 61.994 62.300 0.022 0.000 1.312 201 V CB -1.144 30.690 31.823 0.018 0.000 1.342 201 V HN 0.343 nan 8.190 nan 0.000 0.544 202 G N 0.000 108.813 108.800 0.021 0.000 5.446 202 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 202 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 202 G CA 0.000 45.111 45.100 0.019 0.000 0.502 202 G HN 0.000 nan 8.290 nan 0.000 0.925