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 3m65_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELKRSIPLLP LRGLLVYPTM VLHLDVGRDK SVQALEQAMM HDHMIFLATQ DATA SEQUENCE QDISIDEPGE DEIFTVGTYT KIKQMLKLPN GTIRVLVEGL KRAHIVKYNE DATA SEQUENCE HEDYTSVDIQ LIHEDXXKDT EDEALMRTLL DHFDQYIKIS KKISAETYAA DATA SEQUENCE VTDIEEPGRM ADIVASHLPL KLKDKQDILE TADVKDRLNK VIDFINNEKE DATA SEQUENCE VLEIEK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.540 176.600 -0.101 0.000 1.382 4 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 4 E CB 0.000 29.667 29.700 -0.056 0.000 0.812 5 L N 3.709 124.870 121.223 -0.103 0.000 2.322 5 L HA 0.605 4.945 4.340 0.000 0.000 0.281 5 L C -1.356 175.424 176.870 -0.150 0.000 1.014 5 L CA -0.412 54.348 54.840 -0.133 0.000 0.815 5 L CB 1.232 43.231 42.059 -0.099 0.000 1.247 5 L HN 0.312 nan 8.230 nan 0.000 0.421 6 K N 5.211 125.488 120.400 -0.206 0.000 2.394 6 K HA 0.494 4.814 4.320 0.000 0.000 0.260 6 K C -0.745 175.771 176.600 -0.140 0.000 0.967 6 K CA -0.382 55.789 56.287 -0.192 0.000 0.855 6 K CB 1.770 34.054 32.500 -0.360 0.000 1.101 6 K HN 0.588 nan 8.250 nan 0.000 0.433 7 R N 0.522 120.975 120.500 -0.078 0.000 2.486 7 R HA 0.272 4.612 4.340 0.000 0.000 0.286 7 R C -0.157 176.125 176.300 -0.031 0.000 0.999 7 R CA -0.407 55.658 56.100 -0.059 0.000 0.993 7 R CB 0.930 31.207 30.300 -0.038 0.000 1.084 7 R HN 0.672 nan 8.270 nan 0.000 0.487 8 S N 1.292 116.976 115.700 -0.028 0.000 3.783 8 S HA -0.109 4.361 4.470 0.000 0.000 0.360 8 S C -0.089 174.518 174.600 0.011 0.000 1.006 8 S CA 0.274 58.476 58.200 0.004 0.000 1.115 8 S CB -0.980 62.227 63.200 0.012 0.000 0.893 8 S HN 0.395 nan 8.310 nan 0.000 0.475 9 I N 1.555 122.137 120.570 0.020 0.000 2.342 9 I HA 0.311 4.481 4.170 0.000 0.000 0.291 9 I C -1.989 174.192 176.117 0.106 0.000 1.010 9 I CA -2.791 58.559 61.300 0.083 0.000 1.308 9 I CB -0.022 38.068 38.000 0.150 0.000 1.400 9 I HN -0.071 nan 8.210 nan 0.000 0.488 10 P HA 0.097 nan 4.420 nan 0.000 0.267 10 P C -0.408 176.995 177.300 0.171 0.000 1.205 10 P CA -0.245 62.949 63.100 0.156 0.000 0.765 10 P CB 0.611 32.328 31.700 0.028 0.000 0.828 11 L N 5.193 126.525 121.223 0.181 0.000 2.307 11 L HA 0.547 4.887 4.340 0.000 0.000 0.282 11 L C -1.036 175.920 176.870 0.144 0.000 1.051 11 L CA -0.501 54.453 54.840 0.190 0.000 0.804 11 L CB 0.899 43.043 42.059 0.141 0.000 1.197 11 L HN 0.157 nan 8.230 nan 0.000 0.431 12 L N 7.754 129.048 121.223 0.118 0.000 2.388 12 L HA 0.669 5.009 4.340 0.000 0.000 0.267 12 L C -2.522 174.378 176.870 0.050 0.000 0.995 12 L CA -1.685 53.195 54.840 0.067 0.000 0.864 12 L CB 1.324 43.401 42.059 0.030 0.000 1.216 12 L HN 0.475 nan 8.230 nan 0.000 0.430 13 P HA 0.264 nan 4.420 nan 0.000 0.282 13 P C -0.918 176.401 177.300 0.032 0.000 1.262 13 P CA 0.037 63.173 63.100 0.060 0.000 0.773 13 P CB 0.697 32.442 31.700 0.076 0.000 0.879 14 L N 4.306 125.540 121.223 0.018 0.000 2.334 14 L HA 0.472 4.812 4.340 0.000 0.000 0.277 14 L C 0.977 177.860 176.870 0.023 0.000 1.075 14 L CA -0.574 54.271 54.840 0.009 0.000 0.804 14 L CB 0.985 43.035 42.059 -0.015 0.000 1.174 14 L HN 0.216 nan 8.230 nan 0.000 0.438 15 R N 1.281 121.793 120.500 0.020 0.000 2.343 15 R HA 0.404 4.744 4.340 0.000 0.000 0.320 15 R C 0.469 176.783 176.300 0.024 0.000 0.956 15 R CA -0.171 55.943 56.100 0.024 0.000 0.836 15 R CB 1.590 31.903 30.300 0.021 0.000 1.151 15 R HN 0.925 nan 8.270 nan 0.000 0.450 16 G N 2.801 111.621 108.800 0.032 0.000 2.246 16 G HA2 -0.268 3.692 3.960 0.000 0.000 0.273 16 G HA3 -0.268 3.692 3.960 0.000 0.000 0.273 16 G C -0.322 174.591 174.900 0.022 0.000 1.055 16 G CA 0.447 45.566 45.100 0.031 0.000 0.851 16 G HN 0.541 nan 8.290 nan 0.000 0.500 17 L N -1.227 120.003 121.223 0.012 0.000 2.592 17 L HA 0.797 5.137 4.340 0.000 0.000 0.258 17 L C -1.446 175.395 176.870 -0.049 0.000 0.926 17 L CA -1.173 53.661 54.840 -0.010 0.000 0.885 17 L CB 1.844 43.900 42.059 -0.005 0.000 1.380 17 L HN 0.219 nan 8.230 nan 0.000 0.415 18 L N 4.716 125.880 121.223 -0.098 0.000 2.410 18 L HA 0.721 5.061 4.340 0.000 0.000 0.270 18 L C -1.457 175.241 176.870 -0.287 0.000 0.983 18 L CA -0.531 54.177 54.840 -0.219 0.000 0.822 18 L CB 2.131 44.005 42.059 -0.309 0.000 1.285 18 L HN 0.426 nan 8.230 nan 0.000 0.409 19 V N 4.859 124.593 119.914 -0.298 0.000 2.398 19 V HA 0.397 4.517 4.120 0.000 0.000 0.286 19 V C -0.724 175.189 176.094 -0.301 0.000 1.026 19 V CA -0.367 61.797 62.300 -0.226 0.000 0.868 19 V CB 1.291 33.037 31.823 -0.128 0.000 0.982 19 V HN 0.527 nan 8.190 nan 0.000 0.443 20 Y N 5.069 125.344 120.300 -0.042 0.000 2.403 20 Y HA 0.438 4.988 4.550 -0.000 0.000 0.323 20 Y C -1.941 173.943 175.900 -0.028 0.000 1.226 20 Y CA -2.730 55.347 58.100 -0.037 0.000 1.235 20 Y CB 0.674 39.110 38.460 -0.040 0.000 1.248 20 Y HN 0.453 nan 8.280 nan 0.000 0.489 21 P HA -0.062 nan 4.420 nan 0.000 0.261 21 P C 0.560 177.904 177.300 0.073 0.000 1.173 21 P CA 2.008 65.166 63.100 0.096 0.000 0.760 21 P CB 0.353 32.109 31.700 0.093 0.000 0.783 22 T N -1.330 113.250 114.554 0.043 0.000 6.424 22 T HA -0.233 4.117 4.350 0.000 0.000 0.279 22 T C 0.253 174.966 174.700 0.022 0.000 2.176 22 T CA 0.481 62.596 62.100 0.025 0.000 3.628 22 T CB -2.421 66.457 68.868 0.017 0.000 1.165 22 T HN 0.296 nan 8.240 nan 0.000 1.080 23 M N 1.594 121.217 119.600 0.039 0.000 2.228 23 M HA 0.522 5.002 4.480 0.000 0.000 0.351 23 M C -0.107 176.193 176.300 -0.000 0.000 1.233 23 M CA -0.103 55.215 55.300 0.032 0.000 1.129 23 M CB 1.372 34.009 32.600 0.063 0.000 1.604 23 M HN 0.196 nan 8.290 nan 0.000 0.457 24 V N 5.848 125.755 119.914 -0.011 0.000 2.483 24 V HA 0.645 4.765 4.120 0.000 0.000 0.297 24 V C -0.459 175.603 176.094 -0.053 0.000 1.027 24 V CA -0.678 61.596 62.300 -0.043 0.000 0.855 24 V CB 1.544 33.339 31.823 -0.047 0.000 0.995 24 V HN 0.816 nan 8.190 nan 0.000 0.424 25 L N 1.562 122.734 121.223 -0.084 0.000 2.469 25 L HA 0.768 5.108 4.340 0.000 0.000 0.256 25 L C -0.978 175.812 176.870 -0.134 0.000 1.006 25 L CA -1.025 53.775 54.840 -0.066 0.000 0.832 25 L CB 2.192 44.250 42.059 -0.002 0.000 1.421 25 L HN 0.488 nan 8.230 nan 0.000 0.410 26 H N 0.827 119.898 119.070 0.000 0.000 2.511 26 H HA 0.760 5.316 4.556 0.000 0.000 0.346 26 H C -0.826 174.500 175.328 -0.004 0.000 1.128 26 H CA 0.102 56.149 56.048 -0.002 0.000 1.342 26 H CB 1.586 31.348 29.762 0.000 0.000 1.470 26 H HN 0.414 nan 8.280 nan 0.000 0.546 27 L N 1.820 123.113 121.223 0.118 0.000 2.401 27 L HA 0.296 4.636 4.340 0.000 0.000 0.266 27 L C -0.835 176.069 176.870 0.057 0.000 0.991 27 L CA -0.738 54.139 54.840 0.063 0.000 0.818 27 L CB 2.235 44.309 42.059 0.025 0.000 1.321 27 L HN 0.631 nan 8.230 nan 0.000 0.413 28 D N 1.578 122.002 120.400 0.039 0.000 2.373 28 D HA 0.407 5.047 4.640 0.000 0.000 0.227 28 D C -0.843 175.469 176.300 0.019 0.000 1.091 28 D CA -0.016 53.999 54.000 0.026 0.000 0.840 28 D CB 1.702 42.512 40.800 0.018 0.000 1.060 28 D HN 0.015 nan 8.370 nan 0.000 0.502 29 V N 2.406 122.330 119.914 0.016 0.000 2.398 29 V HA 0.651 4.771 4.120 0.000 0.000 0.286 29 V C 1.077 177.178 176.094 0.011 0.000 1.026 29 V CA -0.296 62.012 62.300 0.013 0.000 0.868 29 V CB 1.654 33.482 31.823 0.009 0.000 0.982 29 V HN 0.768 nan 8.190 nan 0.000 0.443 30 G N 3.744 112.553 108.800 0.014 0.000 2.633 30 G HA2 0.086 4.046 3.960 0.000 0.000 0.198 30 G HA3 0.086 4.046 3.960 0.000 0.000 0.198 30 G C 0.579 175.489 174.900 0.018 0.000 1.198 30 G CA -0.467 44.641 45.100 0.014 0.000 0.685 30 G HN 0.523 nan 8.290 nan 0.000 0.868 31 R N 1.782 122.295 120.500 0.022 0.000 2.494 31 R HA 0.083 4.423 4.340 0.000 0.000 0.291 31 R C 0.844 177.163 176.300 0.032 0.000 0.953 31 R CA 0.126 56.243 56.100 0.028 0.000 1.098 31 R CB 0.501 30.821 30.300 0.033 0.000 0.911 31 R HN 0.139 nan 8.270 nan 0.000 0.407 32 D N 2.802 123.222 120.400 0.033 0.000 2.133 32 D HA -0.220 4.420 4.640 0.000 0.000 0.192 32 D C 1.128 177.460 176.300 0.053 0.000 1.001 32 D CA 1.728 55.751 54.000 0.037 0.000 0.844 32 D CB 0.151 40.974 40.800 0.038 0.000 0.944 32 D HN 0.440 nan 8.370 nan 0.000 0.447 33 K N 0.017 120.458 120.400 0.068 0.000 2.288 33 K HA 0.042 4.362 4.320 0.000 0.000 0.201 33 K C 2.193 178.855 176.600 0.102 0.000 1.048 33 K CA 0.470 56.819 56.287 0.103 0.000 0.956 33 K CB 0.212 32.772 32.500 0.101 0.000 0.746 33 K HN -0.064 nan 8.250 nan 0.000 0.461 34 S N 0.012 115.751 115.700 0.066 0.000 2.388 34 S HA -0.090 4.380 4.470 0.000 0.000 0.223 34 S C 1.964 176.579 174.600 0.024 0.000 1.034 34 S CA 1.007 59.237 58.200 0.050 0.000 0.963 34 S CB 0.061 63.284 63.200 0.038 0.000 0.827 34 S HN 0.315 nan 8.310 nan 0.000 0.481 35 V N 1.257 121.180 119.914 0.016 0.000 2.427 35 V HA -0.127 3.993 4.120 0.000 0.000 0.248 35 V C 2.108 178.184 176.094 -0.031 0.000 1.051 35 V CA 1.558 63.854 62.300 -0.007 0.000 1.048 35 V CB -0.623 31.197 31.823 -0.004 0.000 0.666 35 V HN 0.297 nan 8.190 nan 0.000 0.456 36 Q N 0.545 120.335 119.800 -0.017 0.000 2.096 36 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 36 Q C 2.500 178.379 176.000 -0.201 0.000 0.982 36 Q CA 2.311 58.071 55.803 -0.070 0.000 0.850 36 Q CB -0.743 28.008 28.738 0.022 0.000 0.901 36 Q HN 0.802 nan 8.270 nan 0.000 0.422 37 A N 0.936 123.694 122.820 -0.102 0.000 1.883 37 A HA -0.188 4.132 4.320 0.000 0.000 0.217 37 A C 2.264 179.760 177.584 -0.146 0.000 1.186 37 A CA 1.281 53.237 52.037 -0.135 0.000 0.624 37 A CB -0.827 18.207 19.000 0.056 0.000 0.822 37 A HN 0.337 nan 8.150 nan 0.000 0.444 38 L N -0.943 120.227 121.223 -0.089 0.000 1.970 38 L HA -0.256 4.084 4.340 0.000 0.000 0.212 38 L C 2.680 179.477 176.870 -0.122 0.000 1.071 38 L CA 2.080 56.867 54.840 -0.088 0.000 0.751 38 L CB -0.832 41.190 42.059 -0.062 0.000 0.889 38 L HN 0.484 nan 8.230 nan 0.000 0.432 39 E N -0.455 119.672 120.200 -0.122 0.000 2.130 39 E HA -0.328 4.022 4.350 0.000 0.000 0.196 39 E C 2.121 178.640 176.600 -0.135 0.000 0.998 39 E CA 1.541 57.869 56.400 -0.120 0.000 0.806 39 E CB -0.055 29.584 29.700 -0.101 0.000 0.738 39 E HN 0.358 nan 8.360 nan 0.000 0.459 40 Q N 0.414 120.080 119.800 -0.224 0.000 2.119 40 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 40 Q C 1.871 177.818 176.000 -0.088 0.000 0.972 40 Q CA 1.588 57.241 55.803 -0.250 0.000 0.847 40 Q CB -0.139 28.198 28.738 -0.668 0.000 0.903 40 Q HN 0.245 nan 8.270 nan 0.000 0.433 41 A N -0.010 122.742 122.820 -0.113 0.000 1.897 41 A HA -0.093 4.227 4.320 0.000 0.000 0.215 41 A C 1.883 179.465 177.584 -0.003 0.000 1.181 41 A CA 1.411 53.424 52.037 -0.041 0.000 0.620 41 A CB -0.405 18.562 19.000 -0.056 0.000 0.821 41 A HN 0.424 nan 8.150 nan 0.000 0.443 42 M N -0.767 118.750 119.600 -0.139 0.000 2.539 42 M HA 0.042 4.522 4.480 0.000 0.000 0.261 42 M C 1.569 177.826 176.300 -0.071 0.000 1.069 42 M CA 1.037 56.154 55.300 -0.304 0.000 1.081 42 M CB -1.064 31.354 32.600 -0.304 0.000 1.412 42 M HN 0.441 nan 8.290 nan 0.000 0.482 43 M N -1.694 117.941 119.600 0.059 0.000 2.495 43 M HA 0.006 4.486 4.480 0.000 0.000 0.237 43 M C 0.723 176.918 176.300 -0.174 0.000 1.131 43 M CA 0.354 55.647 55.300 -0.013 0.000 1.032 43 M CB 0.087 32.666 32.600 -0.036 0.000 1.513 43 M HN 0.262 nan 8.290 nan 0.000 0.488 44 H N -1.120 117.994 119.070 0.074 0.000 4.959 44 H HA 0.136 4.692 4.556 0.000 0.000 0.286 44 H C 0.104 175.539 175.328 0.178 0.000 1.272 44 H CA -0.308 55.795 56.048 0.092 0.000 0.338 44 H CB -0.290 29.504 29.762 0.053 0.000 1.461 44 H HN 0.076 nan 8.280 nan 0.000 0.496 45 D N 0.301 120.882 120.400 0.301 0.000 2.340 45 D HA -0.021 4.619 4.640 0.000 0.000 0.220 45 D C -0.046 176.386 176.300 0.220 0.000 1.039 45 D CA 0.231 54.330 54.000 0.165 0.000 0.866 45 D CB -0.546 40.324 40.800 0.116 0.000 0.913 45 D HN 0.663 nan 8.370 nan 0.000 0.523 46 H N -1.323 117.765 119.070 0.031 0.000 3.022 46 H HA -0.121 4.435 4.556 -0.000 0.000 0.258 46 H C -0.284 175.015 175.328 -0.050 0.000 1.212 46 H CA 0.414 56.457 56.048 -0.010 0.000 1.126 46 H CB -1.144 28.606 29.762 -0.019 0.000 1.267 46 H HN 0.227 nan 8.280 nan 0.000 0.345 47 M N 1.203 120.838 119.600 0.060 0.000 2.363 47 M HA 0.569 5.049 4.480 0.000 0.000 0.343 47 M C 0.731 177.031 176.300 0.002 0.000 1.165 47 M CA -0.457 54.807 55.300 -0.060 0.000 1.046 47 M CB 1.694 34.231 32.600 -0.104 0.000 1.648 47 M HN 0.305 nan 8.290 nan 0.000 0.452 48 I N -1.433 119.129 120.570 -0.013 0.000 3.095 48 I HA 0.670 4.840 4.170 0.000 0.000 0.310 48 I C -1.783 174.448 176.117 0.191 0.000 1.196 48 I CA -0.994 60.356 61.300 0.083 0.000 0.985 48 I CB 2.769 40.787 38.000 0.031 0.000 1.250 48 I HN 0.501 nan 8.210 nan 0.000 0.446 49 F N 4.400 124.399 119.950 0.083 0.000 2.403 49 F HA 0.618 5.145 4.527 -0.000 0.000 0.355 49 F C -1.296 174.548 175.800 0.073 0.000 1.119 49 F CA -0.845 57.222 58.000 0.112 0.000 1.007 49 F CB 1.329 40.405 39.000 0.126 0.000 1.194 49 F HN 0.309 nan 8.300 nan 0.000 0.443 50 L N 6.053 127.045 121.223 -0.386 0.000 2.281 50 L HA 0.635 4.975 4.340 0.000 0.000 0.285 50 L C -0.137 176.380 176.870 -0.588 0.000 1.074 50 L CA -0.361 54.270 54.840 -0.349 0.000 0.817 50 L CB 0.681 42.599 42.059 -0.234 0.000 1.168 50 L HN 0.719 nan 8.230 nan 0.000 0.434 51 A N 2.476 125.118 122.820 -0.297 0.000 2.398 51 A HA 0.697 5.017 4.320 0.000 0.000 0.301 51 A C -0.125 177.477 177.584 0.029 0.000 1.041 51 A CA -0.561 51.388 52.037 -0.147 0.000 0.711 51 A CB 0.851 19.894 19.000 0.071 0.000 1.240 51 A HN 0.552 nan 8.150 nan 0.000 0.420 52 T N 2.934 117.550 114.554 0.103 0.000 2.916 52 T HA 0.200 4.550 4.350 0.000 0.000 0.303 52 T C 0.378 175.185 174.700 0.179 0.000 1.025 52 T CA 0.394 62.593 62.100 0.166 0.000 1.142 52 T CB 0.238 69.238 68.868 0.220 0.000 0.947 52 T HN 0.664 nan 8.240 nan 0.000 0.544 53 Q N 2.292 122.132 119.800 0.067 0.000 2.327 53 Q HA 0.119 4.459 4.340 0.000 0.000 0.254 53 Q C 1.175 177.112 176.000 -0.105 0.000 0.952 53 Q CA -0.263 55.519 55.803 -0.035 0.000 0.884 53 Q CB 0.968 29.698 28.738 -0.013 0.000 1.224 53 Q HN 0.673 nan 8.270 nan 0.000 0.422 54 Q N 0.655 120.270 119.800 -0.308 0.000 2.096 54 Q HA -0.107 4.233 4.340 0.000 0.000 0.197 54 Q C -0.473 175.461 176.000 -0.111 0.000 0.964 54 Q CA 1.029 56.642 55.803 -0.318 0.000 0.838 54 Q CB 0.325 28.767 28.738 -0.492 0.000 0.906 54 Q HN 0.609 nan 8.270 nan 0.000 0.444 55 D N -0.105 120.238 120.400 -0.095 0.000 2.373 55 D HA 0.176 4.816 4.640 0.000 0.000 0.227 55 D C -0.051 176.235 176.300 -0.024 0.000 1.091 55 D CA -0.370 53.603 54.000 -0.046 0.000 0.840 55 D CB 0.892 41.663 40.800 -0.047 0.000 1.060 55 D HN -0.046 nan 8.370 nan 0.000 0.502 56 I N 1.056 121.623 120.570 -0.005 0.000 3.001 56 I HA -0.154 4.016 4.170 0.000 0.000 0.268 56 I C 1.895 178.015 176.117 0.005 0.000 1.267 56 I CA 0.774 62.077 61.300 0.006 0.000 1.472 56 I CB -0.680 37.329 38.000 0.015 0.000 1.089 56 I HN 0.414 nan 8.210 nan 0.000 0.468 57 S N -0.251 115.449 115.700 0.000 0.000 2.524 57 S HA 0.287 4.757 4.470 0.000 0.000 0.216 57 S C 0.881 175.482 174.600 0.001 0.000 0.987 57 S CA -0.238 57.964 58.200 0.003 0.000 0.909 57 S CB -0.345 62.856 63.200 0.001 0.000 0.781 57 S HN 0.246 nan 8.310 nan 0.000 0.521 58 I N 2.739 123.307 120.570 -0.003 0.000 2.575 58 I HA 0.194 4.364 4.170 0.000 0.000 0.285 58 I C 0.330 176.451 176.117 0.007 0.000 1.085 58 I CA -0.229 61.070 61.300 -0.002 0.000 1.403 58 I CB 0.894 38.888 38.000 -0.011 0.000 1.409 58 I HN 0.048 nan 8.210 nan 0.000 0.557 59 D N 2.780 123.187 120.400 0.011 0.000 2.380 59 D HA 0.054 4.695 4.640 0.000 0.000 0.212 59 D C 0.179 176.494 176.300 0.025 0.000 1.021 59 D CA 0.866 54.877 54.000 0.018 0.000 0.884 59 D CB 0.444 41.254 40.800 0.017 0.000 1.001 59 D HN 0.496 nan 8.370 nan 0.000 0.506 60 E N 1.170 121.384 120.200 0.023 0.000 2.795 60 E HA 0.257 4.607 4.350 0.000 0.000 0.226 60 E C -2.483 174.134 176.600 0.029 0.000 1.088 60 E CA -1.623 54.796 56.400 0.032 0.000 0.812 60 E CB 1.761 31.479 29.700 0.029 0.000 1.328 60 E HN -0.008 nan 8.360 nan 0.000 0.410 61 P HA 0.135 nan 4.420 nan 0.000 0.276 61 P C 0.168 177.491 177.300 0.038 0.000 1.235 61 P CA -0.223 62.890 63.100 0.022 0.000 0.772 61 P CB 1.228 32.945 31.700 0.028 0.000 0.871 62 G N 1.166 109.953 108.800 -0.022 0.000 2.557 62 G HA2 0.072 4.032 3.960 0.000 0.000 0.292 62 G HA3 0.072 4.032 3.960 0.000 0.000 0.292 62 G C 0.711 175.484 174.900 -0.211 0.000 1.237 62 G CA -0.420 44.628 45.100 -0.086 0.000 0.978 62 G HN 0.549 nan 8.290 nan 0.000 0.498 63 E N -0.853 119.008 120.200 -0.565 0.000 2.160 63 E HA -0.172 4.178 4.350 0.000 0.000 0.195 63 E C 1.539 177.971 176.600 -0.279 0.000 0.991 63 E CA 1.514 57.520 56.400 -0.656 0.000 0.810 63 E CB -0.007 29.068 29.700 -1.040 0.000 0.742 63 E HN 0.544 nan 8.360 nan 0.000 0.466 64 D N 0.086 120.350 120.400 -0.227 0.000 2.218 64 D HA -0.140 4.500 4.640 0.000 0.000 0.204 64 D C 1.257 177.468 176.300 -0.147 0.000 0.976 64 D CA 1.062 54.970 54.000 -0.153 0.000 0.853 64 D CB 0.098 40.824 40.800 -0.124 0.000 0.939 64 D HN 0.229 nan 8.370 nan 0.000 0.481 65 E N -0.588 119.528 120.200 -0.141 0.000 2.474 65 E HA 0.083 4.433 4.350 0.000 0.000 0.194 65 E C 0.016 176.507 176.600 -0.182 0.000 1.041 65 E CA 0.099 56.411 56.400 -0.146 0.000 0.874 65 E CB 0.616 30.260 29.700 -0.094 0.000 0.914 65 E HN 0.216 nan 8.360 nan 0.000 0.498 66 I N 0.628 121.119 120.570 -0.130 0.000 2.525 66 I HA 0.249 4.419 4.170 0.000 0.000 0.301 66 I C 0.303 176.360 176.117 -0.100 0.000 0.992 66 I CA -0.882 60.373 61.300 -0.075 0.000 1.162 66 I CB 0.419 38.484 38.000 0.109 0.000 1.332 66 I HN -0.143 nan 8.210 nan 0.000 0.458 67 F N 2.273 122.265 119.950 0.070 0.000 2.545 67 F HA 0.025 4.552 4.527 -0.000 0.000 0.348 67 F C 2.067 177.955 175.800 0.146 0.000 1.163 67 F CA 0.106 58.153 58.000 0.079 0.000 1.331 67 F CB 0.628 39.661 39.000 0.054 0.000 1.138 67 F HN 0.640 nan 8.300 nan 0.000 0.602 68 T N -1.187 113.578 114.554 0.351 0.000 3.014 68 T HA 0.015 4.365 4.350 0.000 0.000 0.263 68 T C 0.467 175.391 174.700 0.373 0.000 1.078 68 T CA 0.529 62.808 62.100 0.299 0.000 1.135 68 T CB -0.269 68.727 68.868 0.215 0.000 0.895 68 T HN 0.396 nan 8.240 nan 0.000 0.480 69 V N 0.589 120.706 119.914 0.337 0.000 2.481 69 V HA 0.841 4.961 4.120 0.000 0.000 0.286 69 V C 0.064 176.329 176.094 0.286 0.000 1.042 69 V CA 0.157 62.663 62.300 0.344 0.000 0.928 69 V CB 0.965 32.910 31.823 0.203 0.000 0.986 69 V HN 0.624 nan 8.190 nan 0.000 0.462 70 G N 3.633 112.629 108.800 0.326 0.000 2.815 70 G HA2 0.579 4.539 3.960 0.000 0.000 0.305 70 G HA3 0.579 4.539 3.960 0.000 0.000 0.305 70 G C -0.894 173.908 174.900 -0.164 0.000 1.277 70 G CA -0.255 44.725 45.100 -0.200 0.000 0.795 70 G HN 0.793 nan 8.290 nan 0.000 0.528 71 T N 0.614 114.909 114.554 -0.433 0.000 2.833 71 T HA 0.337 4.687 4.350 0.000 0.000 0.297 71 T C -0.908 173.805 174.700 0.022 0.000 1.015 71 T CA -0.123 61.919 62.100 -0.098 0.000 0.963 71 T CB 0.874 69.678 68.868 -0.106 0.000 0.955 71 T HN 0.415 nan 8.240 nan 0.000 0.449 72 Y N 3.377 123.769 120.300 0.153 0.000 2.729 72 Y HA 0.205 4.755 4.550 0.000 0.000 0.331 72 Y C 0.345 176.296 175.900 0.085 0.000 1.208 72 Y CA 0.603 58.823 58.100 0.200 0.000 1.521 72 Y CB 0.264 38.839 38.460 0.192 0.000 1.233 72 Y HN 0.510 nan 8.280 nan 0.000 0.539 73 T N 7.085 121.530 114.554 -0.182 0.000 2.906 73 T HA 0.290 4.640 4.350 0.000 0.000 0.295 73 T C -1.326 173.234 174.700 -0.234 0.000 1.061 73 T CA -1.046 60.950 62.100 -0.173 0.000 1.000 73 T CB 1.549 70.360 68.868 -0.095 0.000 1.103 73 T HN 0.507 nan 8.240 nan 0.000 0.486 74 K N 2.744 123.049 120.400 -0.158 0.000 2.274 74 K HA 0.528 4.848 4.320 0.000 0.000 0.262 74 K C -0.575 175.989 176.600 -0.059 0.000 0.961 74 K CA -0.672 55.547 56.287 -0.112 0.000 0.833 74 K CB 0.736 33.181 32.500 -0.091 0.000 1.102 74 K HN 0.549 nan 8.250 nan 0.000 0.436 75 I N 5.458 126.011 120.570 -0.029 0.000 2.452 75 I HA -0.002 4.168 4.170 0.000 0.000 0.287 75 I C 1.087 177.212 176.117 0.013 0.000 1.079 75 I CA 0.137 61.422 61.300 -0.026 0.000 1.387 75 I CB 0.901 38.867 38.000 -0.057 0.000 1.404 75 I HN 0.672 nan 8.210 nan 0.000 0.522 76 K N 4.303 124.695 120.400 -0.013 0.000 2.262 76 K HA 0.102 4.422 4.320 0.000 0.000 0.200 76 K C 0.469 177.077 176.600 0.013 0.000 1.058 76 K CA 0.427 56.716 56.287 0.003 0.000 0.974 76 K CB 0.469 32.951 32.500 -0.029 0.000 0.910 76 K HN 0.582 nan 8.250 nan 0.000 0.484 77 Q N 0.499 120.293 119.800 -0.009 0.000 2.345 77 Q HA 0.434 4.774 4.340 0.000 0.000 0.275 77 Q C -1.822 174.176 176.000 -0.003 0.000 1.063 77 Q CA -0.470 55.336 55.803 0.005 0.000 0.819 77 Q CB 2.220 30.971 28.738 0.021 0.000 1.356 77 Q HN 0.006 nan 8.270 nan 0.000 0.418 78 M N 4.590 124.185 119.600 -0.009 0.000 2.327 78 M HA 0.495 4.975 4.480 0.000 0.000 0.298 78 M C -2.197 174.099 176.300 -0.005 0.000 1.065 78 M CA -1.066 54.224 55.300 -0.017 0.000 0.916 78 M CB 1.660 34.226 32.600 -0.057 0.000 1.630 78 M HN 0.706 nan 8.290 nan 0.000 0.442 79 L N 5.295 126.521 121.223 0.006 0.000 2.376 79 L HA 0.575 4.915 4.340 0.000 0.000 0.275 79 L C -1.213 175.656 176.870 -0.001 0.000 0.987 79 L CA -0.271 54.573 54.840 0.006 0.000 0.828 79 L CB 1.499 43.568 42.059 0.017 0.000 1.249 79 L HN 0.579 nan 8.230 nan 0.000 0.409 80 K N 4.431 124.827 120.400 -0.007 0.000 2.284 80 K HA 0.299 4.619 4.320 0.000 0.000 0.287 80 K C -0.575 176.022 176.600 -0.005 0.000 1.081 80 K CA -0.512 55.770 56.287 -0.008 0.000 0.910 80 K CB 0.604 33.097 32.500 -0.012 0.000 1.088 80 K HN 0.587 nan 8.250 nan 0.000 0.478 81 L N 6.036 127.257 121.223 -0.004 0.000 2.475 81 L HA 0.231 4.571 4.340 0.000 0.000 0.253 81 L C -1.245 175.623 176.870 -0.004 0.000 1.198 81 L CA -1.682 53.155 54.840 -0.004 0.000 0.814 81 L CB 0.057 42.114 42.059 -0.003 0.000 1.134 81 L HN 0.475 nan 8.230 nan 0.000 0.478 82 P HA -0.137 nan 4.420 nan 0.000 0.214 82 P C 0.790 178.089 177.300 -0.002 0.000 1.163 82 P CA 1.432 64.530 63.100 -0.003 0.000 0.883 82 P CB -0.025 31.673 31.700 -0.003 0.000 0.788 83 N N -1.217 117.483 118.700 -0.001 0.000 2.573 83 N HA 0.006 4.746 4.740 0.000 0.000 0.187 83 N C 1.225 176.736 175.510 0.001 0.000 1.107 83 N CA 1.369 54.420 53.050 0.000 0.000 0.918 83 N CB -1.119 37.369 38.487 0.001 0.000 0.966 83 N HN 0.292 nan 8.380 nan 0.000 0.448 84 G N -2.400 106.400 108.800 -0.000 0.000 2.179 84 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 84 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 84 G C 0.129 175.029 174.900 -0.000 0.000 0.990 84 G CA 0.252 45.352 45.100 -0.000 0.000 0.646 84 G HN 0.484 nan 8.290 nan 0.000 0.517 85 T N 0.443 114.997 114.554 0.000 0.000 2.816 85 T HA 0.690 5.040 4.350 0.000 0.000 0.282 85 T C 0.445 175.144 174.700 -0.000 0.000 0.993 85 T CA 0.201 62.302 62.100 0.002 0.000 0.994 85 T CB 1.004 69.874 68.868 0.003 0.000 1.025 85 T HN 0.299 nan 8.240 nan 0.000 0.529 86 I N 1.262 121.833 120.570 0.001 0.000 2.545 86 I HA 0.482 4.652 4.170 0.000 0.000 0.292 86 I C -0.087 176.036 176.117 0.010 0.000 1.040 86 I CA -0.846 60.455 61.300 0.001 0.000 1.068 86 I CB 2.177 40.172 38.000 -0.008 0.000 1.251 86 I HN 0.345 nan 8.210 nan 0.000 0.424 87 R N 5.431 125.942 120.500 0.018 0.000 2.360 87 R HA 0.700 5.040 4.340 0.000 0.000 0.318 87 R C -1.901 174.438 176.300 0.066 0.000 0.950 87 R CA -0.402 55.724 56.100 0.043 0.000 0.837 87 R CB 1.799 32.120 30.300 0.034 0.000 1.165 87 R HN 0.496 nan 8.270 nan 0.000 0.458 88 V N 6.027 125.983 119.914 0.069 0.000 2.680 88 V HA 0.513 4.633 4.120 0.000 0.000 0.309 88 V C -1.351 174.755 176.094 0.020 0.000 1.052 88 V CA -1.068 61.254 62.300 0.036 0.000 0.908 88 V CB 1.925 33.744 31.823 -0.006 0.000 1.001 88 V HN 0.728 nan 8.190 nan 0.000 0.431 89 L N 7.793 128.983 121.223 -0.054 0.000 2.272 89 L HA 0.773 5.113 4.340 0.000 0.000 0.289 89 L C -0.378 176.414 176.870 -0.130 0.000 1.032 89 L CA 0.094 54.806 54.840 -0.213 0.000 0.810 89 L CB 1.477 43.351 42.059 -0.308 0.000 1.205 89 L HN 0.662 nan 8.230 nan 0.000 0.422 90 V N 1.762 121.603 119.914 -0.122 0.000 3.046 90 V HA 0.734 4.854 4.120 0.000 0.000 0.316 90 V C -0.821 175.226 176.094 -0.080 0.000 1.104 90 V CA -0.725 61.525 62.300 -0.084 0.000 1.006 90 V CB 1.869 33.651 31.823 -0.068 0.000 1.058 90 V HN 0.877 nan 8.190 nan 0.000 0.440 91 E N 1.349 121.510 120.200 -0.065 0.000 2.260 91 E HA 0.559 4.909 4.350 0.000 0.000 0.266 91 E C -0.017 176.555 176.600 -0.046 0.000 0.887 91 E CA -0.591 55.778 56.400 -0.050 0.000 0.777 91 E CB 1.699 31.373 29.700 -0.043 0.000 1.205 91 E HN 1.269 nan 8.360 nan 0.000 0.414 92 G N 3.856 112.640 108.800 -0.028 0.000 2.398 92 G HA2 0.201 4.161 3.960 0.000 0.000 0.246 92 G HA3 0.201 4.161 3.960 0.000 0.000 0.246 92 G C 0.490 175.395 174.900 0.009 0.000 1.289 92 G CA -0.097 44.995 45.100 -0.013 0.000 0.869 92 G HN 0.596 nan 8.290 nan 0.000 0.543 93 L N 0.829 122.068 121.223 0.026 0.000 2.541 93 L HA 0.383 4.723 4.340 0.000 0.000 0.187 93 L C 0.815 177.754 176.870 0.114 0.000 1.098 93 L CA 0.623 55.498 54.840 0.058 0.000 0.846 93 L CB 0.191 42.274 42.059 0.039 0.000 1.151 93 L HN 0.364 nan 8.230 nan 0.000 0.492 94 K N 0.143 120.648 120.400 0.175 0.000 2.527 94 K HA 0.381 4.701 4.320 0.000 0.000 0.260 94 K C -1.152 175.572 176.600 0.206 0.000 0.937 94 K CA -0.708 55.695 56.287 0.194 0.000 0.826 94 K CB 2.377 35.019 32.500 0.236 0.000 1.359 94 K HN -0.000 nan 8.250 nan 0.000 0.434 95 R N 0.884 121.486 120.500 0.169 0.000 2.531 95 R HA 0.825 5.165 4.340 0.000 0.000 0.273 95 R C -0.626 175.809 176.300 0.224 0.000 1.070 95 R CA -0.812 55.397 56.100 0.182 0.000 1.112 95 R CB 0.998 31.379 30.300 0.135 0.000 1.049 95 R HN 0.567 nan 8.270 nan 0.000 0.508 96 A N 0.894 123.896 122.820 0.303 0.000 2.610 96 A HA 0.500 4.820 4.320 0.000 0.000 0.291 96 A C -1.736 176.058 177.584 0.350 0.000 1.086 96 A CA -1.061 51.141 52.037 0.275 0.000 0.677 96 A CB 1.413 20.534 19.000 0.202 0.000 1.278 96 A HN 1.040 nan 8.150 nan 0.000 0.414 97 H N -0.831 118.277 119.070 0.064 0.000 2.600 97 H HA 0.766 5.322 4.556 0.000 0.000 0.357 97 H C -0.965 174.298 175.328 -0.109 0.000 1.106 97 H CA -0.925 55.151 56.048 0.047 0.000 1.193 97 H CB 0.848 30.649 29.762 0.065 0.000 1.594 97 H HN 0.548 nan 8.280 nan 0.000 0.526 98 I N 3.911 124.424 120.570 -0.095 0.000 2.668 98 I HA -0.102 4.068 4.170 0.000 0.000 0.285 98 I C 0.191 176.250 176.117 -0.097 0.000 1.168 98 I CA 0.130 61.316 61.300 -0.191 0.000 1.424 98 I CB 1.058 39.054 38.000 -0.006 0.000 1.377 98 I HN 0.634 nan 8.210 nan 0.000 0.560 99 V N 6.082 125.897 119.914 -0.165 0.000 3.497 99 V HA 0.204 4.324 4.120 0.000 0.000 0.272 99 V C 0.104 176.164 176.094 -0.057 0.000 1.474 99 V CA 0.360 62.591 62.300 -0.116 0.000 1.025 99 V CB 0.381 32.068 31.823 -0.227 0.000 0.820 99 V HN 0.758 nan 8.190 nan 0.000 0.437 100 K N -0.226 120.140 120.400 -0.056 0.000 2.561 100 K HA 0.304 4.624 4.320 0.000 0.000 0.254 100 K C -2.132 174.477 176.600 0.014 0.000 0.942 100 K CA -0.593 55.684 56.287 -0.016 0.000 0.818 100 K CB 2.050 34.522 32.500 -0.047 0.000 1.306 100 K HN 0.034 nan 8.250 nan 0.000 0.435 101 Y N 3.589 123.840 120.300 -0.081 0.000 2.402 101 Y HA 0.372 4.922 4.550 0.000 0.000 0.332 101 Y C -1.049 174.781 175.900 -0.118 0.000 0.960 101 Y CA -0.465 57.585 58.100 -0.082 0.000 1.228 101 Y CB 0.887 39.311 38.460 -0.059 0.000 1.120 101 Y HN 0.557 nan 8.280 nan 0.000 0.491 102 N N 5.102 123.613 118.700 -0.314 0.000 2.801 102 N HA 0.081 4.822 4.740 0.000 0.000 0.235 102 N C -1.020 174.138 175.510 -0.586 0.000 1.069 102 N CA -0.484 52.337 53.050 -0.382 0.000 0.946 102 N CB 0.582 38.864 38.487 -0.341 0.000 1.212 102 N HN 0.616 nan 8.380 nan 0.000 0.509 103 E N 2.929 122.905 120.200 -0.373 0.000 2.166 103 E HA 0.007 4.357 4.350 0.000 0.000 0.279 103 E C -0.185 176.175 176.600 -0.399 0.000 1.095 103 E CA -0.210 56.016 56.400 -0.290 0.000 0.888 103 E CB 0.247 29.962 29.700 0.026 0.000 1.041 103 E HN 0.481 nan 8.360 nan 0.000 0.414 104 H N 2.617 121.497 119.070 -0.316 0.000 2.497 104 H HA 0.067 4.623 4.556 0.000 0.000 0.331 104 H C 0.742 175.952 175.328 -0.196 0.000 1.457 104 H CA -0.541 55.321 56.048 -0.311 0.000 1.459 104 H CB 1.056 30.467 29.762 -0.586 0.000 1.728 104 H HN 0.632 nan 8.280 nan 0.000 0.691 105 E N 0.232 120.450 120.200 0.030 0.000 2.076 105 E HA -0.116 4.234 4.350 0.000 0.000 0.190 105 E C 0.437 177.073 176.600 0.060 0.000 0.979 105 E CA 0.734 57.154 56.400 0.034 0.000 0.807 105 E CB 0.230 29.957 29.700 0.046 0.000 0.761 105 E HN 0.480 nan 8.360 nan 0.000 0.454 106 D N -0.843 119.624 120.400 0.111 0.000 2.333 106 D HA 0.028 4.668 4.640 0.000 0.000 0.208 106 D C 0.012 176.499 176.300 0.312 0.000 0.984 106 D CA 0.530 54.659 54.000 0.214 0.000 0.873 106 D CB 0.455 41.429 40.800 0.291 0.000 0.935 106 D HN 0.200 nan 8.370 nan 0.000 0.521 107 Y N -3.132 117.203 120.300 0.057 0.000 2.851 107 Y HA 0.384 4.934 4.550 0.000 0.000 0.359 107 Y C -1.209 174.735 175.900 0.074 0.000 1.231 107 Y CA -1.308 56.820 58.100 0.046 0.000 1.106 107 Y CB 0.387 38.857 38.460 0.016 0.000 1.409 107 Y HN -0.380 nan 8.280 nan 0.000 0.454 108 T N 1.690 116.241 114.554 -0.005 0.000 2.925 108 T HA 0.693 5.043 4.350 0.000 0.000 0.285 108 T C -0.860 173.806 174.700 -0.057 0.000 1.021 108 T CA -0.504 61.481 62.100 -0.191 0.000 1.042 108 T CB 1.521 70.254 68.868 -0.224 0.000 1.037 108 T HN 0.791 nan 8.240 nan 0.000 0.481 109 S N 0.650 116.248 115.700 -0.169 0.000 2.599 109 S HA 0.837 5.307 4.470 0.000 0.000 0.287 109 S C -1.523 172.964 174.600 -0.190 0.000 1.105 109 S CA -0.599 57.596 58.200 -0.009 0.000 0.899 109 S CB 1.655 64.966 63.200 0.184 0.000 1.100 109 S HN 0.563 nan 8.310 nan 0.000 0.482 110 V N 2.351 122.193 119.914 -0.119 0.000 2.932 110 V HA 0.490 4.610 4.120 0.000 0.000 0.307 110 V C -1.800 174.192 176.094 -0.171 0.000 1.147 110 V CA -0.732 61.453 62.300 -0.191 0.000 0.951 110 V CB 2.382 34.071 31.823 -0.223 0.000 1.031 110 V HN 1.008 nan 8.190 nan 0.000 0.426 111 D N 5.007 125.301 120.400 -0.176 0.000 2.198 111 D HA 0.617 5.257 4.640 0.000 0.000 0.245 111 D C -0.216 175.916 176.300 -0.281 0.000 1.079 111 D CA 0.281 54.171 54.000 -0.184 0.000 0.854 111 D CB 1.546 42.267 40.800 -0.131 0.000 1.148 111 D HN 0.671 nan 8.370 nan 0.000 0.456 112 I N -1.973 118.401 120.570 -0.327 0.000 2.934 112 I HA 0.491 4.661 4.170 0.000 0.000 0.306 112 I C -1.061 174.831 176.117 -0.375 0.000 1.110 112 I CA -0.994 60.047 61.300 -0.433 0.000 1.019 112 I CB 2.194 39.870 38.000 -0.538 0.000 1.227 112 I HN -0.018 nan 8.210 nan 0.000 0.434 113 Q N 3.757 123.292 119.800 -0.441 0.000 2.333 113 Q HA 0.473 4.813 4.340 0.000 0.000 0.268 113 Q C -1.350 174.557 176.000 -0.155 0.000 1.007 113 Q CA -1.130 54.492 55.803 -0.302 0.000 0.810 113 Q CB 2.664 31.215 28.738 -0.312 0.000 1.264 113 Q HN 0.466 nan 8.270 nan 0.000 0.452 114 L N 2.961 124.123 121.223 -0.102 0.000 2.485 114 L HA 0.154 4.494 4.340 0.000 0.000 0.275 114 L C 0.057 176.986 176.870 0.097 0.000 1.207 114 L CA 0.825 55.666 54.840 0.002 0.000 0.855 114 L CB -0.061 41.988 42.059 -0.016 0.000 1.114 114 L HN 0.527 nan 8.230 nan 0.000 0.485 115 I N 2.417 123.077 120.570 0.151 0.000 2.412 115 I HA 0.279 4.449 4.170 0.000 0.000 0.296 115 I C -0.307 175.915 176.117 0.175 0.000 0.987 115 I CA -0.678 60.720 61.300 0.164 0.000 1.180 115 I CB 1.526 39.620 38.000 0.157 0.000 1.340 115 I HN 0.544 nan 8.210 nan 0.000 0.455 116 H N 3.349 122.449 119.070 0.050 0.000 2.651 116 H HA 0.394 4.950 4.556 -0.000 0.000 0.353 116 H C -0.221 175.123 175.328 0.027 0.000 1.178 116 H CA -0.284 55.786 56.048 0.037 0.000 1.224 116 H CB 1.977 31.756 29.762 0.029 0.000 1.702 116 H HN 0.570 nan 8.280 nan 0.000 0.550 117 E N 0.274 120.076 120.200 -0.663 0.000 2.611 117 E HA 0.172 4.522 4.350 0.000 0.000 0.284 117 E C -0.503 175.986 176.600 -0.186 0.000 0.800 117 E CA 0.081 56.273 56.400 -0.347 0.000 1.264 117 E CB 0.523 30.031 29.700 -0.321 0.000 1.735 117 E HN 0.543 nan 8.360 nan 0.000 0.526 122 D N 0.923 121.314 120.400 -0.016 0.000 2.356 122 D HA 0.014 4.654 4.640 0.000 0.000 0.258 122 D C 1.463 177.755 176.300 -0.014 0.000 1.279 122 D CA 0.171 54.163 54.000 -0.013 0.000 1.016 122 D CB 0.581 41.372 40.800 -0.015 0.000 1.107 122 D HN 0.609 nan 8.370 nan 0.000 0.544 123 T N -3.200 111.347 114.554 -0.012 0.000 3.054 123 T HA 0.015 4.365 4.350 0.000 0.000 0.259 123 T C 1.444 176.134 174.700 -0.016 0.000 1.092 123 T CA 0.349 62.442 62.100 -0.013 0.000 1.121 123 T CB -0.013 68.850 68.868 -0.010 0.000 0.912 123 T HN 0.278 nan 8.240 nan 0.000 0.489 124 E N 1.413 121.603 120.200 -0.017 0.000 2.051 124 E HA -0.169 4.181 4.350 0.000 0.000 0.192 124 E C 1.830 178.413 176.600 -0.028 0.000 0.991 124 E CA 1.338 57.725 56.400 -0.022 0.000 0.799 124 E CB -0.119 29.568 29.700 -0.020 0.000 0.748 124 E HN 0.409 nan 8.360 nan 0.000 0.449 125 D N 0.503 120.886 120.400 -0.028 0.000 2.149 125 D HA -0.166 4.474 4.640 0.000 0.000 0.198 125 D C 1.687 177.965 176.300 -0.037 0.000 0.990 125 D CA 1.063 55.042 54.000 -0.035 0.000 0.839 125 D CB -0.109 40.671 40.800 -0.034 0.000 0.948 125 D HN 0.303 nan 8.370 nan 0.000 0.460 126 E N 0.499 120.681 120.200 -0.029 0.000 2.072 126 E HA -0.074 4.276 4.350 0.000 0.000 0.191 126 E C 2.136 178.718 176.600 -0.031 0.000 0.985 126 E CA 0.885 57.268 56.400 -0.027 0.000 0.801 126 E CB -0.027 29.661 29.700 -0.020 0.000 0.750 126 E HN 0.187 nan 8.360 nan 0.000 0.452 127 A N 1.629 124.430 122.820 -0.031 0.000 1.845 127 A HA -0.183 4.137 4.320 0.000 0.000 0.215 127 A C 2.252 179.805 177.584 -0.052 0.000 1.195 127 A CA 1.187 53.203 52.037 -0.035 0.000 0.616 127 A CB -0.879 18.103 19.000 -0.030 0.000 0.832 127 A HN 0.135 nan 8.150 nan 0.000 0.443 128 L N -1.248 119.942 121.223 -0.055 0.000 2.081 128 L HA -0.288 4.052 4.340 0.000 0.000 0.212 128 L C 2.878 179.698 176.870 -0.083 0.000 1.080 128 L CA 1.864 56.660 54.840 -0.074 0.000 0.754 128 L CB -0.509 41.510 42.059 -0.065 0.000 0.893 128 L HN 0.455 nan 8.230 nan 0.000 0.433 129 M N -1.137 118.423 119.600 -0.066 0.000 2.132 129 M HA -0.169 4.311 4.480 0.000 0.000 0.263 129 M C 2.406 178.673 176.300 -0.055 0.000 1.065 129 M CA 1.610 56.872 55.300 -0.063 0.000 1.122 129 M CB -0.291 32.278 32.600 -0.051 0.000 1.365 129 M HN 0.074 nan 8.290 nan 0.000 0.411 130 R N -0.373 120.099 120.500 -0.046 0.000 2.091 130 R HA -0.109 4.231 4.340 0.000 0.000 0.238 130 R C 2.218 178.484 176.300 -0.056 0.000 1.136 130 R CA 1.965 58.044 56.100 -0.035 0.000 0.959 130 R CB -0.983 29.301 30.300 -0.027 0.000 0.856 130 R HN 0.344 nan 8.270 nan 0.000 0.437 131 T N 1.518 116.008 114.554 -0.107 0.000 2.708 131 T HA -0.113 4.237 4.350 0.000 0.000 0.266 131 T C 1.794 176.331 174.700 -0.272 0.000 1.037 131 T CA 0.982 62.946 62.100 -0.227 0.000 1.146 131 T CB -0.239 68.467 68.868 -0.270 0.000 0.865 131 T HN 0.140 nan 8.240 nan 0.000 0.435 132 L N 0.625 121.745 121.223 -0.171 0.000 1.990 132 L HA -0.144 4.196 4.340 0.000 0.000 0.213 132 L C 2.447 179.327 176.870 0.017 0.000 1.072 132 L CA 1.585 56.366 54.840 -0.099 0.000 0.755 132 L CB -0.402 41.595 42.059 -0.104 0.000 0.889 132 L HN 0.312 nan 8.230 nan 0.000 0.432 133 L N -0.584 120.654 121.223 0.026 0.000 2.079 133 L HA -0.280 4.060 4.340 0.000 0.000 0.210 133 L C 2.211 179.180 176.870 0.165 0.000 1.081 133 L CA 1.776 56.688 54.840 0.120 0.000 0.752 133 L CB -0.655 41.448 42.059 0.074 0.000 0.896 133 L HN 0.409 nan 8.230 nan 0.000 0.433 134 D N -0.919 119.545 120.400 0.107 0.000 2.097 134 D HA -0.206 4.434 4.640 0.000 0.000 0.197 134 D C 2.136 178.598 176.300 0.270 0.000 0.984 134 D CA 1.317 55.408 54.000 0.151 0.000 0.826 134 D CB 0.119 40.994 40.800 0.124 0.000 0.973 134 D HN 0.239 nan 8.370 nan 0.000 0.460 135 H N -0.647 118.484 119.070 0.101 0.000 2.352 135 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 135 H C 1.841 177.286 175.328 0.195 0.000 1.097 135 H CA 1.183 57.299 56.048 0.114 0.000 1.311 135 H CB -1.013 28.798 29.762 0.081 0.000 1.377 135 H HN 0.276 nan 8.280 nan 0.000 0.504 136 F N 1.080 121.139 119.950 0.183 0.000 2.126 136 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 136 F C 2.284 178.186 175.800 0.171 0.000 1.096 136 F CA 1.624 59.722 58.000 0.164 0.000 1.255 136 F CB 0.093 39.150 39.000 0.095 0.000 0.997 136 F HN 0.134 nan 8.300 nan 0.000 0.479 137 D N -0.330 120.127 120.400 0.095 0.000 2.117 137 D HA -0.199 4.441 4.640 0.000 0.000 0.198 137 D C 2.133 178.417 176.300 -0.026 0.000 0.982 137 D CA 1.415 55.395 54.000 -0.033 0.000 0.828 137 D CB -0.155 40.666 40.800 0.034 0.000 0.967 137 D HN 0.393 nan 8.370 nan 0.000 0.464 138 Q N -1.217 118.615 119.800 0.054 0.000 2.077 138 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 138 Q C 1.938 177.954 176.000 0.026 0.000 0.989 138 Q CA 1.603 57.428 55.803 0.036 0.000 0.853 138 Q CB -0.318 28.448 28.738 0.046 0.000 0.907 138 Q HN 0.499 nan 8.270 nan 0.000 0.418 139 Y N 0.824 121.083 120.300 -0.068 0.000 2.200 139 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 139 Y C 1.796 177.612 175.900 -0.140 0.000 1.137 139 Y CA 1.260 59.313 58.100 -0.077 0.000 1.163 139 Y CB -0.167 38.281 38.460 -0.020 0.000 0.988 139 Y HN 0.022 nan 8.280 nan 0.000 0.518 140 I N 0.228 120.582 120.570 -0.360 0.000 2.163 140 I HA -0.339 3.831 4.170 0.000 0.000 0.243 140 I C 2.305 178.248 176.117 -0.292 0.000 1.085 140 I CA 1.775 62.814 61.300 -0.435 0.000 1.347 140 I CB -0.435 37.305 38.000 -0.433 0.000 1.044 140 I HN 0.125 nan 8.210 nan 0.000 0.408 141 K N 0.799 121.084 120.400 -0.191 0.000 2.103 141 K HA -0.125 4.195 4.320 0.000 0.000 0.207 141 K C 2.001 178.524 176.600 -0.129 0.000 1.048 141 K CA 1.406 57.615 56.287 -0.129 0.000 0.930 141 K CB -0.104 32.349 32.500 -0.079 0.000 0.716 141 K HN 0.286 nan 8.250 nan 0.000 0.444 142 I N 0.219 120.705 120.570 -0.141 0.000 2.286 142 I HA -0.246 3.924 4.170 0.000 0.000 0.245 142 I C 2.000 178.025 176.117 -0.155 0.000 1.104 142 I CA 0.880 62.110 61.300 -0.116 0.000 1.397 142 I CB -0.161 37.798 38.000 -0.068 0.000 1.072 142 I HN 0.078 nan 8.210 nan 0.000 0.417 143 S N 0.872 116.413 115.700 -0.266 0.000 2.353 143 S HA -0.280 4.190 4.470 0.000 0.000 0.222 143 S C 1.988 176.489 174.600 -0.165 0.000 1.035 143 S CA 1.663 59.714 58.200 -0.247 0.000 1.025 143 S CB -0.385 62.591 63.200 -0.374 0.000 0.902 143 S HN 0.370 nan 8.310 nan 0.000 0.440 144 K N 1.548 121.848 120.400 -0.166 0.000 2.074 144 K HA -0.204 4.116 4.320 0.000 0.000 0.209 144 K C 2.235 178.781 176.600 -0.090 0.000 1.048 144 K CA 1.677 57.892 56.287 -0.120 0.000 0.926 144 K CB -0.167 32.263 32.500 -0.116 0.000 0.713 144 K HN 0.278 nan 8.250 nan 0.000 0.444 145 K N 0.579 120.928 120.400 -0.085 0.000 2.057 145 K HA -0.095 4.225 4.320 0.000 0.000 0.206 145 K C 2.135 178.701 176.600 -0.056 0.000 1.050 145 K CA 1.311 57.561 56.287 -0.061 0.000 0.935 145 K CB -0.072 32.395 32.500 -0.054 0.000 0.715 145 K HN 0.174 nan 8.250 nan 0.000 0.439 146 I N 1.243 121.773 120.570 -0.066 0.000 2.179 146 I HA -0.288 3.882 4.170 0.000 0.000 0.242 146 I C 2.554 178.626 176.117 -0.075 0.000 1.088 146 I CA 1.565 62.828 61.300 -0.063 0.000 1.357 146 I CB -0.347 37.620 38.000 -0.057 0.000 1.051 146 I HN 0.358 nan 8.210 nan 0.000 0.409 147 S N 1.174 116.829 115.700 -0.075 0.000 2.399 147 S HA -0.152 4.318 4.470 0.000 0.000 0.231 147 S C 2.169 176.749 174.600 -0.034 0.000 1.022 147 S CA 0.993 59.153 58.200 -0.067 0.000 0.983 147 S CB -0.376 62.786 63.200 -0.064 0.000 0.803 147 S HN 0.401 nan 8.310 nan 0.000 0.480 148 A N 1.878 124.681 122.820 -0.028 0.000 1.873 148 A HA -0.045 4.275 4.320 0.000 0.000 0.215 148 A C 2.125 179.727 177.584 0.030 0.000 1.186 148 A CA 1.465 53.511 52.037 0.015 0.000 0.616 148 A CB -0.844 18.152 19.000 -0.006 0.000 0.823 148 A HN 0.697 nan 8.150 nan 0.000 0.442 149 E N -0.769 119.421 120.200 -0.016 0.000 2.160 149 E HA -0.145 4.205 4.350 0.000 0.000 0.195 149 E C 2.012 178.578 176.600 -0.056 0.000 0.991 149 E CA 1.575 57.957 56.400 -0.029 0.000 0.810 149 E CB -0.338 29.338 29.700 -0.040 0.000 0.742 149 E HN 0.595 nan 8.360 nan 0.000 0.466 150 T N 0.303 114.799 114.554 -0.097 0.000 2.701 150 T HA -0.188 4.162 4.350 0.000 0.000 0.263 150 T C 1.562 176.221 174.700 -0.068 0.000 1.040 150 T CA 1.177 63.162 62.100 -0.192 0.000 1.147 150 T CB -0.469 68.177 68.868 -0.371 0.000 0.865 150 T HN 0.253 nan 8.240 nan 0.000 0.426 151 Y N 2.090 122.328 120.300 -0.104 0.000 2.193 151 Y HA -0.140 4.410 4.550 -0.000 0.000 0.285 151 Y C 2.430 178.306 175.900 -0.041 0.000 1.166 151 Y CA 0.944 59.010 58.100 -0.057 0.000 1.181 151 Y CB -0.657 37.776 38.460 -0.045 0.000 0.976 151 Y HN 0.190 nan 8.280 nan 0.000 0.520 152 A N -0.093 122.681 122.820 -0.076 0.000 1.929 152 A HA 0.018 4.338 4.320 0.000 0.000 0.216 152 A C 2.410 179.908 177.584 -0.143 0.000 1.176 152 A CA 1.461 53.417 52.037 -0.134 0.000 0.628 152 A CB -1.302 17.677 19.000 -0.035 0.000 0.816 152 A HN 0.552 nan 8.150 nan 0.000 0.444 153 A N -0.687 122.071 122.820 -0.103 0.000 1.873 153 A HA 0.014 4.334 4.320 0.000 0.000 0.215 153 A C 2.182 179.715 177.584 -0.085 0.000 1.186 153 A CA 1.666 53.659 52.037 -0.073 0.000 0.616 153 A CB -0.904 18.070 19.000 -0.043 0.000 0.823 153 A HN 0.362 nan 8.150 nan 0.000 0.442 154 V N -0.291 119.559 119.914 -0.107 0.000 2.626 154 V HA -0.181 3.939 4.120 0.000 0.000 0.252 154 V C 2.684 178.682 176.094 -0.160 0.000 1.067 154 V CA 2.329 64.574 62.300 -0.091 0.000 1.081 154 V CB -0.837 30.959 31.823 -0.045 0.000 0.686 154 V HN 0.619 nan 8.190 nan 0.000 0.468 155 T N -0.469 113.914 114.554 -0.286 0.000 2.759 155 T HA -0.162 4.188 4.350 0.000 0.000 0.269 155 T C 1.201 175.810 174.700 -0.151 0.000 1.042 155 T CA 1.515 63.439 62.100 -0.293 0.000 1.140 155 T CB -0.271 68.361 68.868 -0.393 0.000 0.864 155 T HN 0.436 nan 8.240 nan 0.000 0.455 156 D N 0.943 121.274 120.400 -0.114 0.000 2.434 156 D HA 0.224 4.864 4.640 0.000 0.000 0.232 156 D C -0.113 176.159 176.300 -0.047 0.000 1.166 156 D CA 0.075 54.034 54.000 -0.069 0.000 0.830 156 D CB -0.133 40.633 40.800 -0.056 0.000 0.960 156 D HN 0.425 nan 8.370 nan 0.000 0.497 157 I N 1.283 121.824 120.570 -0.048 0.000 2.321 157 I HA 0.079 4.249 4.170 0.000 0.000 0.291 157 I C 1.296 177.400 176.117 -0.022 0.000 0.998 157 I CA -0.417 60.867 61.300 -0.027 0.000 1.227 157 I CB 1.686 39.675 38.000 -0.019 0.000 1.368 157 I HN -0.260 nan 8.210 nan 0.000 0.466 158 E N 4.008 124.199 120.200 -0.015 0.000 2.318 158 E HA 0.005 4.355 4.350 0.000 0.000 0.193 158 E C -0.194 176.402 176.600 -0.007 0.000 0.998 158 E CA 0.494 56.886 56.400 -0.012 0.000 0.859 158 E CB 0.247 29.940 29.700 -0.011 0.000 0.812 158 E HN 0.609 nan 8.360 nan 0.000 0.492 159 E N 1.452 121.650 120.200 -0.004 0.000 2.146 159 E HA 0.126 4.476 4.350 0.000 0.000 0.282 159 E C -1.931 174.670 176.600 0.002 0.000 0.989 159 E CA -1.939 54.461 56.400 -0.001 0.000 0.799 159 E CB 1.251 30.951 29.700 0.000 0.000 1.088 159 E HN -0.153 nan 8.360 nan 0.000 0.397 160 P HA -0.145 nan 4.420 nan 0.000 0.216 160 P C 1.299 178.605 177.300 0.010 0.000 1.153 160 P CA 1.160 64.264 63.100 0.006 0.000 0.848 160 P CB 0.265 31.968 31.700 0.005 0.000 0.787 161 G N -0.151 108.654 108.800 0.009 0.000 2.402 161 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 161 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 161 G C 1.799 176.706 174.900 0.013 0.000 1.162 161 G CA 0.548 45.655 45.100 0.011 0.000 0.777 161 G HN 0.219 nan 8.290 nan 0.000 0.539 162 R N -0.412 120.094 120.500 0.010 0.000 2.115 162 R HA 0.130 4.470 4.340 0.000 0.000 0.226 162 R C 2.438 178.747 176.300 0.015 0.000 1.100 162 R CA 1.238 57.344 56.100 0.010 0.000 0.980 162 R CB -0.274 30.030 30.300 0.006 0.000 0.875 162 R HN 0.438 nan 8.270 nan 0.000 0.445 163 M N -0.038 119.572 119.600 0.015 0.000 2.099 163 M HA -0.088 4.392 4.480 0.000 0.000 0.262 163 M C 2.116 178.437 176.300 0.035 0.000 1.067 163 M CA 1.947 57.260 55.300 0.022 0.000 1.124 163 M CB -0.112 32.496 32.600 0.014 0.000 1.353 163 M HN 0.240 nan 8.290 nan 0.000 0.410 164 A N 0.689 123.530 122.820 0.034 0.000 1.883 164 A HA -0.228 4.092 4.320 0.000 0.000 0.217 164 A C 1.628 179.240 177.584 0.047 0.000 1.186 164 A CA 2.316 54.380 52.037 0.045 0.000 0.624 164 A CB -1.087 17.937 19.000 0.040 0.000 0.822 164 A HN 0.597 nan 8.150 nan 0.000 0.444 165 D N -0.019 120.399 120.400 0.030 0.000 2.084 165 D HA -0.131 4.509 4.640 0.000 0.000 0.194 165 D C 1.854 178.155 176.300 0.002 0.000 0.990 165 D CA 1.132 55.142 54.000 0.016 0.000 0.826 165 D CB -0.324 40.479 40.800 0.005 0.000 0.971 165 D HN 0.319 nan 8.370 nan 0.000 0.453 166 I N 0.668 121.245 120.570 0.013 0.000 2.252 166 I HA -0.159 4.011 4.170 0.000 0.000 0.245 166 I C 2.514 178.670 176.117 0.064 0.000 1.102 166 I CA 0.598 61.906 61.300 0.013 0.000 1.385 166 I CB -1.102 36.931 38.000 0.055 0.000 1.064 166 I HN -0.083 nan 8.210 nan 0.000 0.414 167 V N 1.355 121.329 119.914 0.098 0.000 2.343 167 V HA -0.250 3.870 4.120 0.000 0.000 0.247 167 V C 2.816 178.971 176.094 0.101 0.000 1.051 167 V CA 1.718 64.100 62.300 0.137 0.000 1.036 167 V CB -1.143 30.748 31.823 0.114 0.000 0.654 167 V HN 0.452 nan 8.190 nan 0.000 0.451 168 A N 0.706 123.563 122.820 0.062 0.000 1.908 168 A HA -0.228 4.092 4.320 0.000 0.000 0.218 168 A C 2.518 180.083 177.584 -0.032 0.000 1.181 168 A CA 2.269 54.326 52.037 0.034 0.000 0.627 168 A CB -0.806 18.221 19.000 0.045 0.000 0.818 168 A HN 0.705 nan 8.150 nan 0.000 0.445 169 S N -1.329 114.313 115.700 -0.097 0.000 2.507 169 S HA -0.161 4.309 4.470 0.000 0.000 0.235 169 S C 1.580 176.013 174.600 -0.280 0.000 0.988 169 S CA 1.268 59.346 58.200 -0.204 0.000 0.944 169 S CB -0.627 62.406 63.200 -0.277 0.000 0.762 169 S HN 0.702 nan 8.310 nan 0.000 0.526 170 H N 0.340 119.416 119.070 0.009 0.000 2.639 170 H HA 0.418 4.974 4.556 -0.000 0.000 0.267 170 H C 0.658 175.991 175.328 0.008 0.000 0.958 170 H CA -0.145 55.910 56.048 0.011 0.000 1.221 170 H CB -0.008 29.767 29.762 0.021 0.000 1.446 170 H HN 0.362 nan 8.280 nan 0.000 0.512 171 L N 3.745 125.030 121.223 0.104 0.000 2.483 171 L HA 0.048 4.388 4.340 0.000 0.000 0.276 171 L C -1.483 175.395 176.870 0.013 0.000 1.213 171 L CA -1.287 53.585 54.840 0.054 0.000 0.843 171 L CB 0.189 42.269 42.059 0.034 0.000 1.107 171 L HN -0.039 nan 8.230 nan 0.000 0.487 172 P HA 0.184 nan 4.420 nan 0.000 0.230 172 P C -0.790 176.483 177.300 -0.045 0.000 1.791 172 P CA 0.090 63.187 63.100 -0.005 0.000 1.020 172 P CB -0.129 31.580 31.700 0.015 0.000 1.977 173 L N 1.384 122.554 121.223 -0.089 0.000 2.343 173 L HA 0.388 4.728 4.340 0.000 0.000 0.275 173 L C 0.992 177.784 176.870 -0.130 0.000 1.056 173 L CA -1.197 53.542 54.840 -0.169 0.000 0.804 173 L CB 1.137 43.017 42.059 -0.298 0.000 1.203 173 L HN -0.009 nan 8.230 nan 0.000 0.440 174 K N 1.449 121.770 120.400 -0.132 0.000 2.469 174 K HA 0.042 4.362 4.320 0.000 0.000 0.274 174 K C 1.021 177.563 176.600 -0.097 0.000 0.983 174 K CA -0.190 56.044 56.287 -0.088 0.000 0.974 174 K CB 0.663 33.121 32.500 -0.069 0.000 0.913 174 K HN 0.523 nan 8.250 nan 0.000 0.493 175 L N 2.697 123.883 121.223 -0.062 0.000 2.051 175 L HA -0.313 4.027 4.340 0.000 0.000 0.214 175 L C 2.494 179.333 176.870 -0.052 0.000 1.076 175 L CA 1.800 56.608 54.840 -0.053 0.000 0.758 175 L CB -0.451 41.589 42.059 -0.032 0.000 0.890 175 L HN 0.727 nan 8.230 nan 0.000 0.433 176 K N -1.000 119.375 120.400 -0.041 0.000 2.152 176 K HA -0.218 4.102 4.320 0.000 0.000 0.206 176 K C 1.337 177.918 176.600 -0.032 0.000 1.048 176 K CA 1.823 58.096 56.287 -0.024 0.000 0.933 176 K CB -0.317 32.178 32.500 -0.009 0.000 0.721 176 K HN 0.288 nan 8.250 nan 0.000 0.447 177 D N 1.434 121.776 120.400 -0.097 0.000 2.123 177 D HA -0.052 4.588 4.640 0.000 0.000 0.200 177 D C 1.738 177.941 176.300 -0.162 0.000 0.976 177 D CA 1.034 54.920 54.000 -0.191 0.000 0.831 177 D CB 0.039 40.527 40.800 -0.520 0.000 0.974 177 D HN 0.315 nan 8.370 nan 0.000 0.469 178 K N 0.374 120.687 120.400 -0.145 0.000 2.097 178 K HA -0.173 4.147 4.320 0.000 0.000 0.206 178 K C 2.098 178.684 176.600 -0.023 0.000 1.049 178 K CA 0.843 57.082 56.287 -0.081 0.000 0.933 178 K CB -0.030 32.422 32.500 -0.079 0.000 0.717 178 K HN -0.018 nan 8.250 nan 0.000 0.442 179 Q N 1.755 121.544 119.800 -0.018 0.000 2.124 179 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 179 Q C 1.493 177.509 176.000 0.027 0.000 0.977 179 Q CA 1.857 57.662 55.803 0.003 0.000 0.850 179 Q CB -0.246 28.492 28.738 0.000 0.000 0.901 179 Q HN 0.208 nan 8.270 nan 0.000 0.429 180 D N -0.732 119.697 120.400 0.049 0.000 2.117 180 D HA -0.150 4.490 4.640 0.000 0.000 0.197 180 D C 1.593 177.953 176.300 0.099 0.000 0.987 180 D CA 1.333 55.386 54.000 0.089 0.000 0.829 180 D CB -0.065 40.830 40.800 0.159 0.000 0.961 180 D HN 0.307 nan 8.370 nan 0.000 0.460 181 I N 0.389 121.029 120.570 0.117 0.000 2.163 181 I HA -0.198 3.972 4.170 0.000 0.000 0.243 181 I C 2.453 178.605 176.117 0.058 0.000 1.085 181 I CA 0.690 62.056 61.300 0.109 0.000 1.347 181 I CB -1.142 36.925 38.000 0.112 0.000 1.044 181 I HN 0.206 nan 8.210 nan 0.000 0.408 182 L N 1.124 122.369 121.223 0.037 0.000 2.079 182 L HA -0.185 4.155 4.340 0.000 0.000 0.210 182 L C 2.170 179.053 176.870 0.023 0.000 1.081 182 L CA 1.832 56.685 54.840 0.022 0.000 0.752 182 L CB -0.582 41.484 42.059 0.011 0.000 0.896 182 L HN 0.232 nan 8.230 nan 0.000 0.433 183 E N -1.449 118.768 120.200 0.029 0.000 2.502 183 E HA 0.001 4.351 4.350 0.000 0.000 0.194 183 E C -0.133 176.483 176.600 0.026 0.000 1.062 183 E CA 0.191 56.605 56.400 0.025 0.000 0.867 183 E CB 0.010 29.725 29.700 0.025 0.000 0.888 183 E HN 0.377 nan 8.360 nan 0.000 0.510 184 T N 0.962 115.534 114.554 0.031 0.000 3.016 184 T HA 0.295 4.645 4.350 0.000 0.000 0.335 184 T C 0.968 175.679 174.700 0.019 0.000 1.176 184 T CA -0.218 61.898 62.100 0.026 0.000 0.987 184 T CB 1.174 70.061 68.868 0.032 0.000 1.073 184 T HN 0.101 nan 8.240 nan 0.000 0.547 185 A N 2.286 125.114 122.820 0.014 0.000 1.902 185 A HA -0.068 4.252 4.320 0.000 0.000 0.217 185 A C 1.283 178.872 177.584 0.009 0.000 1.181 185 A CA 0.837 52.880 52.037 0.010 0.000 0.623 185 A CB -0.170 18.834 19.000 0.008 0.000 0.818 185 A HN 0.687 nan 8.150 nan 0.000 0.443 186 D N 0.102 120.506 120.400 0.007 0.000 2.371 186 D HA 0.200 4.840 4.640 0.000 0.000 0.256 186 D C 1.095 177.398 176.300 0.005 0.000 1.193 186 D CA -0.027 53.976 54.000 0.004 0.000 0.881 186 D CB 1.322 42.123 40.800 0.002 0.000 1.143 186 D HN 0.021 nan 8.370 nan 0.000 0.473 187 V N 5.470 125.387 119.914 0.005 0.000 2.343 187 V HA -0.221 3.899 4.120 0.000 0.000 0.247 187 V C 2.504 178.600 176.094 0.004 0.000 1.051 187 V CA 1.473 63.777 62.300 0.006 0.000 1.036 187 V CB -0.279 31.548 31.823 0.006 0.000 0.654 187 V HN 0.593 nan 8.190 nan 0.000 0.451 188 K N -0.227 120.173 120.400 0.000 0.000 2.026 188 K HA -0.201 4.119 4.320 0.000 0.000 0.208 188 K C 1.931 178.527 176.600 -0.008 0.000 1.048 188 K CA 1.775 58.060 56.287 -0.003 0.000 0.929 188 K CB -0.410 32.087 32.500 -0.005 0.000 0.713 188 K HN 0.455 nan 8.250 nan 0.000 0.439 189 D N 0.364 120.758 120.400 -0.009 0.000 2.133 189 D HA -0.176 4.464 4.640 0.000 0.000 0.195 189 D C 1.946 178.236 176.300 -0.016 0.000 0.997 189 D CA 1.157 55.148 54.000 -0.016 0.000 0.840 189 D CB -0.137 40.657 40.800 -0.011 0.000 0.947 189 D HN 0.141 nan 8.370 nan 0.000 0.452 190 R N 0.083 120.583 120.500 0.000 0.000 2.062 190 R HA -0.028 4.312 4.340 0.000 0.000 0.231 190 R C 2.548 178.856 176.300 0.012 0.000 1.136 190 R CA 0.698 56.806 56.100 0.014 0.000 0.948 190 R CB -0.349 29.966 30.300 0.024 0.000 0.845 190 R HN 0.128 nan 8.270 nan 0.000 0.430 191 L N 0.454 121.682 121.223 0.009 0.000 2.013 191 L HA -0.267 4.073 4.340 0.000 0.000 0.212 191 L C 1.975 178.839 176.870 -0.009 0.000 1.073 191 L CA 1.955 56.801 54.840 0.010 0.000 0.753 191 L CB -0.587 41.477 42.059 0.008 0.000 0.890 191 L HN 0.337 nan 8.230 nan 0.000 0.432 192 N N -0.386 118.297 118.700 -0.028 0.000 2.104 192 N HA -0.192 4.548 4.740 0.000 0.000 0.190 192 N C 1.758 177.202 175.510 -0.110 0.000 1.024 192 N CA 1.203 54.220 53.050 -0.055 0.000 0.853 192 N CB -0.021 38.434 38.487 -0.054 0.000 1.008 192 N HN 0.271 nan 8.380 nan 0.000 0.424 193 K N 0.238 120.556 120.400 -0.137 0.000 2.057 193 K HA -0.071 4.249 4.320 0.000 0.000 0.207 193 K C 1.877 178.277 176.600 -0.334 0.000 1.049 193 K CA 0.925 57.025 56.287 -0.311 0.000 0.931 193 K CB -0.127 32.233 32.500 -0.233 0.000 0.714 193 K HN 0.043 nan 8.250 nan 0.000 0.440 194 V N 1.774 121.665 119.914 -0.038 0.000 2.358 194 V HA -0.223 3.897 4.120 0.000 0.000 0.246 194 V C 2.182 178.326 176.094 0.083 0.000 1.047 194 V CA 1.479 63.860 62.300 0.135 0.000 1.035 194 V CB -0.382 31.525 31.823 0.141 0.000 0.658 194 V HN 0.257 nan 8.190 nan 0.000 0.452 195 I N 0.406 120.986 120.570 0.017 0.000 2.118 195 I HA -0.295 3.875 4.170 0.000 0.000 0.241 195 I C 2.352 178.464 176.117 -0.009 0.000 1.070 195 I CA 1.880 63.188 61.300 0.013 0.000 1.327 195 I CB -0.584 37.413 38.000 -0.004 0.000 1.034 195 I HN 0.342 nan 8.210 nan 0.000 0.405 196 D N 0.654 120.997 120.400 -0.095 0.000 2.123 196 D HA -0.196 4.444 4.640 0.000 0.000 0.196 196 D C 2.171 178.436 176.300 -0.058 0.000 0.992 196 D CA 1.535 55.458 54.000 -0.129 0.000 0.833 196 D CB -0.486 40.161 40.800 -0.255 0.000 0.954 196 D HN 0.352 nan 8.370 nan 0.000 0.455 197 F N 0.829 120.789 119.950 0.016 0.000 2.126 197 F HA -0.124 4.404 4.527 0.000 0.000 0.299 197 F C 2.543 178.355 175.800 0.020 0.000 1.096 197 F CA 0.330 58.341 58.000 0.018 0.000 1.255 197 F CB -0.206 38.806 39.000 0.019 0.000 0.997 197 F HN -0.099 nan 8.300 nan 0.000 0.479 198 I N 0.193 120.886 120.570 0.204 0.000 2.208 198 I HA -0.356 3.814 4.170 0.000 0.000 0.245 198 I C 1.850 178.021 176.117 0.089 0.000 1.097 198 I CA 1.651 63.026 61.300 0.126 0.000 1.363 198 I CB -0.565 37.492 38.000 0.095 0.000 1.051 198 I HN 0.177 nan 8.210 nan 0.000 0.413 199 N N 0.890 119.632 118.700 0.070 0.000 2.069 199 N HA -0.188 4.552 4.740 0.000 0.000 0.191 199 N C 1.500 177.043 175.510 0.055 0.000 1.031 199 N CA 1.675 54.752 53.050 0.046 0.000 0.852 199 N CB -0.242 38.259 38.487 0.024 0.000 1.018 199 N HN 0.358 nan 8.380 nan 0.000 0.423 200 N N 0.242 118.990 118.700 0.080 0.000 2.036 200 N HA -0.170 4.570 4.740 0.000 0.000 0.195 200 N C 1.165 176.721 175.510 0.077 0.000 1.037 200 N CA 0.958 54.060 53.050 0.087 0.000 0.855 200 N CB -0.059 38.511 38.487 0.138 0.000 1.033 200 N HN 0.290 nan 8.380 nan 0.000 0.423 201 E N 1.248 121.500 120.200 0.088 0.000 2.110 201 E HA -0.202 4.148 4.350 0.000 0.000 0.193 201 E C 1.812 178.440 176.600 0.046 0.000 0.988 201 E CA 0.881 57.319 56.400 0.063 0.000 0.804 201 E CB -0.181 29.556 29.700 0.063 0.000 0.745 201 E HN 0.447 nan 8.360 nan 0.000 0.458 202 K N 1.056 121.483 120.400 0.044 0.000 2.025 202 K HA -0.185 4.135 4.320 0.000 0.000 0.207 202 K C 1.997 178.614 176.600 0.027 0.000 1.049 202 K CA 1.365 57.669 56.287 0.029 0.000 0.933 202 K CB 0.060 32.574 32.500 0.024 0.000 0.714 202 K HN -0.150 nan 8.250 nan 0.000 0.438 203 E N 0.391 120.610 120.200 0.031 0.000 2.106 203 E HA -0.109 4.241 4.350 0.000 0.000 0.192 203 E C 1.863 178.480 176.600 0.028 0.000 0.984 203 E CA 0.860 57.276 56.400 0.026 0.000 0.806 203 E CB -0.097 29.619 29.700 0.027 0.000 0.750 203 E HN 0.115 nan 8.360 nan 0.000 0.458 204 V N 0.564 120.499 119.914 0.035 0.000 2.332 204 V HA -0.267 3.853 4.120 0.000 0.000 0.248 204 V C 2.336 178.450 176.094 0.034 0.000 1.055 204 V CA 1.520 63.841 62.300 0.035 0.000 1.038 204 V CB -0.419 31.427 31.823 0.040 0.000 0.651 204 V HN 0.319 nan 8.190 nan 0.000 0.450 205 L N -0.426 120.817 121.223 0.032 0.000 2.013 205 L HA -0.268 4.072 4.340 0.000 0.000 0.212 205 L C 2.568 179.456 176.870 0.029 0.000 1.073 205 L CA 2.042 56.901 54.840 0.031 0.000 0.753 205 L CB -0.530 41.544 42.059 0.025 0.000 0.890 205 L HN 0.429 nan 8.230 nan 0.000 0.432 206 E N -0.357 119.857 120.200 0.024 0.000 2.208 206 E HA -0.188 4.162 4.350 0.000 0.000 0.193 206 E C 2.138 178.752 176.600 0.024 0.000 0.988 206 E CA 0.690 57.102 56.400 0.021 0.000 0.828 206 E CB 0.050 29.759 29.700 0.015 0.000 0.763 206 E HN 0.410 nan 8.360 nan 0.000 0.478 207 I N 1.613 122.199 120.570 0.026 0.000 2.202 207 I HA -0.221 3.949 4.170 0.000 0.000 0.242 207 I C 0.921 177.059 176.117 0.035 0.000 1.091 207 I CA 1.203 62.519 61.300 0.028 0.000 1.368 207 I CB 0.114 38.130 38.000 0.027 0.000 1.058 207 I HN -0.020 nan 8.210 nan 0.000 0.410 208 E N 2.327 122.550 120.200 0.038 0.000 2.773 208 E HA 0.018 4.368 4.350 0.000 0.000 0.302 208 E C 0.024 176.652 176.600 0.046 0.000 1.574 208 E CA 0.069 56.496 56.400 0.045 0.000 1.775 208 E CB -0.106 29.623 29.700 0.048 0.000 1.413 208 E HN 0.143 nan 8.360 nan 0.000 0.471 209 K N 0.000 120.427 120.400 0.044 0.000 2.780 209 K HA 0.000 4.320 4.320 0.000 0.000 0.191 209 K CA 0.000 56.313 56.287 0.044 0.000 0.838 209 K CB 0.000 32.523 32.500 0.039 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543