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 1tcs_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAT SSSYGVFISN LRKALPNERK LYDIPLLRSS LPGSQRYALI DATA SEQUENCE HLTNYADETI SVAIDVTNVY IMGYRAGDTS YFFNEASATE AAKYVFKDAM DATA SEQUENCE RKVTLPYSGN YERLQTAAGK IRENIPLGLP ALDSAITTLF YYNANSAASA DATA SEQUENCE LMVLIQSTSE AARYKFIEQQ IGKRVDKTFL PSLAIISLEN SWSALSKQIQ DATA SEQUENCE IASTNNGQFE SPVVLINAQN QRVTITNVDA GVVTSNIALL LNRNNMA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.397 176.300 0.162 0.000 2.045 1 D CA 0.000 54.091 54.000 0.151 0.000 0.868 1 D CB 0.000 40.980 40.800 0.301 0.000 0.688 2 V N 0.586 120.604 119.914 0.173 0.000 2.769 2 V HA 0.847 4.963 4.120 -0.007 0.000 0.312 2 V C -0.282 175.983 176.094 0.284 0.000 1.061 2 V CA -0.383 62.053 62.300 0.227 0.000 0.931 2 V CB 2.072 34.030 31.823 0.225 0.000 1.010 2 V HN 0.564 nan 8.190 nan 0.000 0.433 3 S N 2.428 118.292 115.700 0.273 0.000 2.599 3 S HA 0.836 5.302 4.470 -0.007 0.000 0.287 3 S C -1.506 173.143 174.600 0.081 0.000 1.105 3 S CA -0.414 57.901 58.200 0.191 0.000 0.899 3 S CB 1.989 65.282 63.200 0.155 0.000 1.100 3 S HN 0.585 nan 8.310 nan 0.000 0.482 4 F N 1.762 121.509 119.950 -0.339 0.000 2.574 4 F HA 0.574 5.097 4.527 -0.006 0.000 0.313 4 F C -1.019 174.623 175.800 -0.263 0.000 1.130 4 F CA -0.709 56.989 58.000 -0.505 0.000 0.936 4 F CB 1.251 39.521 39.000 -1.216 0.000 1.219 4 F HN 0.484 nan 8.300 nan 0.000 0.445 5 R N 6.361 126.481 120.500 -0.635 0.000 2.494 5 R HA 0.426 4.762 4.340 -0.007 0.000 0.305 5 R C 0.242 176.012 176.300 -0.883 0.000 0.959 5 R CA -0.886 54.874 56.100 -0.566 0.000 0.864 5 R CB 1.875 32.007 30.300 -0.279 0.000 1.159 5 R HN 0.623 nan 8.270 nan 0.000 0.446 6 L N 0.938 121.752 121.223 -0.682 0.000 2.179 6 L HA 0.032 4.368 4.340 -0.007 0.000 0.208 6 L C 0.963 177.761 176.870 -0.120 0.000 1.096 6 L CA 1.308 55.835 54.840 -0.522 0.000 0.779 6 L CB -0.400 41.279 42.059 -0.633 0.000 0.922 6 L HN 0.553 nan 8.230 nan 0.000 0.443 7 S N 0.099 115.773 115.700 -0.043 0.000 2.506 7 S HA 0.304 4.770 4.470 -0.007 0.000 0.291 7 S C 1.237 175.832 174.600 -0.008 0.000 1.230 7 S CA 0.593 58.837 58.200 0.075 0.000 1.107 7 S CB -0.137 63.085 63.200 0.037 0.000 0.942 7 S HN 0.681 nan 8.310 nan 0.000 0.502 8 G N 3.148 111.957 108.800 0.015 0.000 2.136 8 G HA2 -0.140 3.816 3.960 -0.007 0.000 0.242 8 G HA3 -0.140 3.816 3.960 -0.007 0.000 0.242 8 G C 0.253 175.161 174.900 0.014 0.000 0.989 8 G CA 0.018 45.120 45.100 0.003 0.000 0.682 8 G HN 1.382 nan 8.290 nan 0.000 0.522 9 A N 0.064 122.893 122.820 0.015 0.000 2.407 9 A HA 0.770 5.086 4.320 -0.007 0.000 0.248 9 A C 0.887 178.547 177.584 0.127 0.000 1.082 9 A CA 1.313 53.385 52.037 0.059 0.000 0.785 9 A CB 0.405 19.412 19.000 0.012 0.000 1.020 9 A HN 1.769 nan 8.150 nan 0.000 0.489 10 T N -1.140 113.523 114.554 0.180 0.000 2.888 10 T HA 0.498 4.844 4.350 -0.007 0.000 0.288 10 T C 1.109 175.925 174.700 0.194 0.000 1.063 10 T CA 0.063 62.251 62.100 0.147 0.000 1.010 10 T CB 1.173 70.108 68.868 0.111 0.000 1.214 10 T HN 0.375 nan 8.240 nan 0.000 0.533 11 S N 0.733 116.517 115.700 0.140 0.000 2.365 11 S HA -0.137 4.329 4.470 -0.007 0.000 0.225 11 S C 2.307 177.020 174.600 0.188 0.000 1.039 11 S CA 1.931 60.220 58.200 0.148 0.000 1.033 11 S CB -0.808 62.441 63.200 0.082 0.000 0.887 11 S HN 0.746 nan 8.310 nan 0.000 0.447 12 S N 1.500 117.285 115.700 0.142 0.000 2.370 12 S HA -0.137 4.329 4.470 -0.007 0.000 0.226 12 S C 2.310 177.010 174.600 0.165 0.000 1.033 12 S CA 1.446 59.723 58.200 0.128 0.000 1.011 12 S CB -0.483 62.774 63.200 0.096 0.000 0.852 12 S HN 0.781 nan 8.310 nan 0.000 0.457 13 S N 0.456 116.293 115.700 0.228 0.000 2.406 13 S HA -0.096 4.370 4.470 -0.007 0.000 0.228 13 S C 1.754 176.598 174.600 0.407 0.000 1.020 13 S CA 0.745 59.125 58.200 0.300 0.000 0.965 13 S CB -0.672 62.712 63.200 0.306 0.000 0.798 13 S HN 0.601 nan 8.310 nan 0.000 0.488 14 Y N 2.613 123.062 120.300 0.248 0.000 2.263 14 Y HA 0.213 4.760 4.550 -0.006 0.000 0.292 14 Y C 2.402 178.296 175.900 -0.011 0.000 1.130 14 Y CA 0.851 58.945 58.100 -0.009 0.000 1.179 14 Y CB -0.929 37.540 38.460 0.015 0.000 0.998 14 Y HN 0.289 nan 8.280 nan 0.000 0.532 15 G N -0.082 108.752 108.800 0.056 0.000 2.418 15 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.217 15 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.217 15 G C 1.784 176.627 174.900 -0.094 0.000 1.158 15 G CA 1.409 46.469 45.100 -0.066 0.000 0.771 15 G HN 0.486 nan 8.290 nan 0.000 0.545 16 V N -0.041 119.877 119.914 0.007 0.000 2.358 16 V HA -0.079 4.037 4.120 -0.007 0.000 0.246 16 V C 2.317 178.417 176.094 0.010 0.000 1.047 16 V CA 2.206 64.521 62.300 0.026 0.000 1.035 16 V CB -0.537 31.335 31.823 0.082 0.000 0.658 16 V HN 0.288 nan 8.190 nan 0.000 0.452 17 F N 0.917 120.762 119.950 -0.175 0.000 2.146 17 F HA -0.051 4.472 4.527 -0.006 0.000 0.298 17 F C 2.028 177.638 175.800 -0.318 0.000 1.096 17 F CA 1.949 59.808 58.000 -0.235 0.000 1.275 17 F CB -0.419 38.323 39.000 -0.430 0.000 1.008 17 F HN 0.156 nan 8.300 nan 0.000 0.480 18 I N 0.159 120.213 120.570 -0.860 0.000 2.252 18 I HA -0.211 3.955 4.170 -0.007 0.000 0.245 18 I C 2.481 178.318 176.117 -0.467 0.000 1.102 18 I CA 1.326 62.105 61.300 -0.868 0.000 1.385 18 I CB -1.726 35.834 38.000 -0.734 0.000 1.064 18 I HN 0.144 nan 8.210 nan 0.000 0.414 19 S N 0.956 116.479 115.700 -0.295 0.000 2.382 19 S HA -0.175 4.291 4.470 -0.007 0.000 0.228 19 S C 1.723 176.236 174.600 -0.145 0.000 1.027 19 S CA 1.391 59.489 58.200 -0.171 0.000 0.991 19 S CB -0.592 62.550 63.200 -0.097 0.000 0.823 19 S HN 0.531 nan 8.310 nan 0.000 0.469 20 N N 0.934 119.554 118.700 -0.133 0.000 2.166 20 N HA -0.082 4.654 4.740 -0.007 0.000 0.186 20 N C 1.710 177.157 175.510 -0.105 0.000 1.019 20 N CA 0.917 53.926 53.050 -0.068 0.000 0.856 20 N CB -0.193 38.309 38.487 0.025 0.000 0.993 20 N HN 0.181 nan 8.380 nan 0.000 0.426 21 L N 1.826 122.909 121.223 -0.233 0.000 2.056 21 L HA -0.068 4.268 4.340 -0.007 0.000 0.207 21 L C 2.004 178.774 176.870 -0.167 0.000 1.078 21 L CA 1.475 56.176 54.840 -0.231 0.000 0.749 21 L CB -0.335 41.451 42.059 -0.454 0.000 0.901 21 L HN -0.002 nan 8.230 nan 0.000 0.433 22 R N -0.243 120.149 120.500 -0.181 0.000 2.083 22 R HA -0.173 4.163 4.340 -0.007 0.000 0.237 22 R C 2.240 178.495 176.300 -0.076 0.000 1.137 22 R CA 1.821 57.850 56.100 -0.119 0.000 0.951 22 R CB -0.457 29.777 30.300 -0.111 0.000 0.851 22 R HN 0.330 nan 8.270 nan 0.000 0.434 23 K N 0.288 120.647 120.400 -0.068 0.000 2.280 23 K HA -0.073 4.243 4.320 -0.007 0.000 0.202 23 K C 1.913 178.494 176.600 -0.032 0.000 1.047 23 K CA 1.178 57.441 56.287 -0.041 0.000 0.942 23 K CB -0.024 32.458 32.500 -0.030 0.000 0.739 23 K HN 0.198 nan 8.250 nan 0.000 0.457 24 A N 0.843 123.643 122.820 -0.034 0.000 2.167 24 A HA 0.052 4.368 4.320 -0.007 0.000 0.214 24 A C 0.705 178.272 177.584 -0.029 0.000 1.151 24 A CA 0.345 52.369 52.037 -0.021 0.000 0.735 24 A CB -0.146 18.848 19.000 -0.011 0.000 0.802 24 A HN 0.104 nan 8.150 nan 0.000 0.467 25 L N 1.864 123.065 121.223 -0.036 0.000 2.264 25 L HA 0.344 4.680 4.340 -0.007 0.000 0.289 25 L C -2.280 174.569 176.870 -0.034 0.000 1.044 25 L CA -2.108 52.710 54.840 -0.037 0.000 0.807 25 L CB 0.969 43.008 42.059 -0.033 0.000 1.192 25 L HN 0.061 nan 8.230 nan 0.000 0.425 26 P HA 0.128 nan 4.420 nan 0.000 0.271 26 P C -1.366 175.912 177.300 -0.037 0.000 1.218 26 P CA -0.369 62.707 63.100 -0.040 0.000 0.780 26 P CB 0.588 32.258 31.700 -0.050 0.000 0.901 27 N N 0.459 119.140 118.700 -0.032 0.000 2.240 27 N HA 0.161 4.897 4.740 -0.007 0.000 0.302 27 N C 0.233 175.723 175.510 -0.034 0.000 1.106 27 N CA -0.622 52.410 53.050 -0.030 0.000 0.778 27 N CB 2.190 40.664 38.487 -0.021 0.000 1.431 27 N HN 0.255 nan 8.380 nan 0.000 0.479 28 E N 0.135 120.312 120.200 -0.037 0.000 2.012 28 E HA -0.130 4.216 4.350 -0.007 0.000 0.197 28 E C 0.335 176.913 176.600 -0.037 0.000 1.007 28 E CA 1.937 58.313 56.400 -0.040 0.000 0.816 28 E CB 0.229 29.902 29.700 -0.045 0.000 0.762 28 E HN 0.657 nan 8.360 nan 0.000 0.451 29 R N -1.702 118.777 120.500 -0.036 0.000 3.034 29 R HA 0.439 4.775 4.340 -0.007 0.000 0.264 29 R C -1.042 175.238 176.300 -0.033 0.000 1.030 29 R CA -0.836 55.242 56.100 -0.036 0.000 0.903 29 R CB 0.657 30.930 30.300 -0.045 0.000 1.414 29 R HN -0.208 nan 8.270 nan 0.000 0.429 30 K N 0.760 121.138 120.400 -0.038 0.000 2.259 30 K HA 0.589 4.905 4.320 -0.007 0.000 0.252 30 K C -0.882 175.682 176.600 -0.060 0.000 0.936 30 K CA -0.726 55.542 56.287 -0.031 0.000 0.810 30 K CB 1.975 34.462 32.500 -0.021 0.000 1.143 30 K HN 0.310 nan 8.250 nan 0.000 0.427 31 L N 3.609 124.808 121.223 -0.040 0.000 2.376 31 L HA 0.329 4.665 4.340 -0.007 0.000 0.275 31 L C -0.805 176.079 176.870 0.023 0.000 0.987 31 L CA -0.887 53.883 54.840 -0.117 0.000 0.828 31 L CB 0.965 43.010 42.059 -0.023 0.000 1.249 31 L HN 0.708 nan 8.230 nan 0.000 0.409 32 Y N 1.957 122.265 120.300 0.013 0.000 3.491 32 Y HA -0.327 4.221 4.550 -0.004 0.000 0.215 32 Y C 0.970 176.881 175.900 0.018 0.000 1.219 32 Y CA 0.965 59.078 58.100 0.020 0.000 1.485 32 Y CB -1.993 36.487 38.460 0.033 0.000 1.450 32 Y HN 0.842 nan 8.280 nan 0.000 0.603 33 D N -1.466 118.983 120.400 0.082 0.000 3.090 33 D HA -0.220 4.416 4.640 -0.007 0.000 0.215 33 D C -0.212 176.123 176.300 0.059 0.000 1.140 33 D CA 1.377 55.411 54.000 0.057 0.000 0.937 33 D CB -0.993 39.851 40.800 0.074 0.000 1.108 33 D HN 0.509 nan 8.370 nan 0.000 0.420 34 I N 0.674 121.288 120.570 0.074 0.000 2.404 34 I HA 0.306 4.472 4.170 -0.007 0.000 0.293 34 I C -2.278 173.862 176.117 0.038 0.000 0.992 34 I CA -1.934 59.404 61.300 0.064 0.000 1.149 34 I CB 1.854 39.909 38.000 0.091 0.000 1.315 34 I HN -0.325 nan 8.210 nan 0.000 0.446 35 P HA 0.095 nan 4.420 nan 0.000 0.271 35 P C -0.808 176.499 177.300 0.012 0.000 1.220 35 P CA -0.246 62.860 63.100 0.011 0.000 0.768 35 P CB 0.652 32.358 31.700 0.009 0.000 0.848 36 L N 5.276 126.495 121.223 -0.006 0.000 2.264 36 L HA 0.286 4.622 4.340 -0.007 0.000 0.289 36 L C -0.536 176.320 176.870 -0.023 0.000 1.044 36 L CA -0.304 54.524 54.840 -0.021 0.000 0.807 36 L CB -0.074 41.965 42.059 -0.035 0.000 1.192 36 L HN 0.204 nan 8.230 nan 0.000 0.425 37 L N 4.778 125.991 121.223 -0.017 0.000 2.473 37 L HA 0.314 4.650 4.340 -0.007 0.000 0.268 37 L C 0.812 177.653 176.870 -0.048 0.000 1.215 37 L CA -0.651 54.177 54.840 -0.020 0.000 0.823 37 L CB 0.022 42.087 42.059 0.011 0.000 1.099 37 L HN 0.580 nan 8.230 nan 0.000 0.483 38 R N 0.620 121.087 120.500 -0.055 0.000 2.679 38 R HA 0.059 4.396 4.340 -0.007 0.000 0.269 38 R C 1.093 177.346 176.300 -0.077 0.000 1.076 38 R CA 0.269 56.329 56.100 -0.067 0.000 1.160 38 R CB 0.656 30.911 30.300 -0.074 0.000 1.054 38 R HN 0.808 nan 8.270 nan 0.000 0.507 39 S N -0.973 114.682 115.700 -0.076 0.000 2.486 39 S HA 0.019 4.485 4.470 -0.007 0.000 0.220 39 S C 0.666 175.218 174.600 -0.082 0.000 1.011 39 S CA 0.208 58.361 58.200 -0.079 0.000 0.921 39 S CB 0.357 63.514 63.200 -0.073 0.000 0.785 39 S HN 0.546 nan 8.310 nan 0.000 0.517 40 S N -0.409 115.241 115.700 -0.083 0.000 2.535 40 S HA 0.715 5.181 4.470 -0.007 0.000 0.272 40 S C -1.691 172.847 174.600 -0.103 0.000 1.149 40 S CA -0.837 57.310 58.200 -0.088 0.000 0.888 40 S CB 1.174 64.333 63.200 -0.067 0.000 1.110 40 S HN 0.393 nan 8.310 nan 0.000 0.463 41 L N 3.047 124.190 121.223 -0.134 0.000 2.466 41 L HA 0.572 4.908 4.340 -0.007 0.000 0.258 41 L C -2.469 174.298 176.870 -0.171 0.000 0.973 41 L CA -2.272 52.480 54.840 -0.148 0.000 0.826 41 L CB 2.647 44.598 42.059 -0.180 0.000 1.372 41 L HN 0.505 nan 8.230 nan 0.000 0.409 42 P HA 0.061 nan 4.420 nan 0.000 0.270 42 P C 0.650 177.774 177.300 -0.294 0.000 1.227 42 P CA -0.121 62.883 63.100 -0.161 0.000 0.788 42 P CB 0.663 32.298 31.700 -0.109 0.000 0.926 43 G N 0.581 109.133 108.800 -0.413 0.000 2.450 43 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.220 43 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.220 43 G C 1.481 175.950 174.900 -0.719 0.000 1.130 43 G CA 1.037 45.586 45.100 -0.918 0.000 0.760 43 G HN 0.600 nan 8.290 nan 0.000 0.557 44 S N -0.551 114.937 115.700 -0.354 0.000 2.515 44 S HA 0.010 4.476 4.470 -0.007 0.000 0.231 44 S C 1.862 176.391 174.600 -0.118 0.000 0.987 44 S CA 1.124 59.252 58.200 -0.121 0.000 0.936 44 S CB -0.028 63.162 63.200 -0.017 0.000 0.766 44 S HN 0.537 nan 8.310 nan 0.000 0.528 45 Q N -0.504 119.186 119.800 -0.183 0.000 2.217 45 Q HA 0.329 4.665 4.340 -0.007 0.000 0.217 45 Q C 1.776 177.630 176.000 -0.244 0.000 0.844 45 Q CA -0.239 55.472 55.803 -0.154 0.000 0.957 45 Q CB 0.311 28.972 28.738 -0.128 0.000 1.127 45 Q HN 0.500 nan 8.270 nan 0.000 0.503 46 R N -0.263 119.980 120.500 -0.428 0.000 2.254 46 R HA 0.084 4.420 4.340 -0.007 0.000 0.195 46 R C -0.397 175.386 176.300 -0.861 0.000 0.957 46 R CA 0.471 56.162 56.100 -0.682 0.000 1.024 46 R CB 0.577 30.259 30.300 -1.030 0.000 0.952 46 R HN 0.019 nan 8.270 nan 0.000 0.484 47 Y N -0.966 119.284 120.300 -0.084 0.000 2.509 47 Y HA 0.657 5.204 4.550 -0.005 0.000 0.341 47 Y C -0.145 175.733 175.900 -0.036 0.000 1.038 47 Y CA -1.199 56.874 58.100 -0.046 0.000 1.089 47 Y CB 1.944 40.375 38.460 -0.048 0.000 1.241 47 Y HN -0.111 nan 8.280 nan 0.000 0.468 48 A N 2.414 125.306 122.820 0.121 0.000 2.475 48 A HA 0.813 5.129 4.320 -0.007 0.000 0.301 48 A C -1.703 175.921 177.584 0.067 0.000 1.059 48 A CA -0.773 51.303 52.037 0.065 0.000 0.710 48 A CB 1.216 20.239 19.000 0.037 0.000 1.288 48 A HN 0.720 nan 8.150 nan 0.000 0.408 49 L N 1.911 123.152 121.223 0.030 0.000 2.325 49 L HA 0.572 4.908 4.340 -0.007 0.000 0.278 49 L C -0.946 175.845 176.870 -0.132 0.000 1.023 49 L CA -0.498 54.315 54.840 -0.045 0.000 0.811 49 L CB 1.582 43.610 42.059 -0.051 0.000 1.249 49 L HN 0.616 nan 8.230 nan 0.000 0.431 50 I N 1.566 122.053 120.570 -0.138 0.000 2.465 50 I HA 0.291 4.457 4.170 -0.007 0.000 0.291 50 I C -0.678 175.333 176.117 -0.177 0.000 1.014 50 I CA -0.379 60.897 61.300 -0.040 0.000 1.093 50 I CB 1.735 39.834 38.000 0.165 0.000 1.267 50 I HN 0.507 nan 8.210 nan 0.000 0.431 51 H N 6.063 125.220 119.070 0.146 0.000 2.459 51 H HA 0.669 5.221 4.556 -0.007 0.000 0.332 51 H C -0.991 174.358 175.328 0.034 0.000 1.094 51 H CA -0.579 55.526 56.048 0.096 0.000 1.224 51 H CB 1.479 31.289 29.762 0.081 0.000 1.449 51 H HN 0.330 nan 8.280 nan 0.000 0.484 52 L N 3.024 124.310 121.223 0.105 0.000 2.385 52 L HA 0.468 4.804 4.340 -0.007 0.000 0.273 52 L C -0.469 176.374 176.870 -0.045 0.000 0.990 52 L CA -0.548 54.294 54.840 0.005 0.000 0.821 52 L CB 2.126 44.193 42.059 0.013 0.000 1.279 52 L HN 0.632 nan 8.230 nan 0.000 0.412 53 T N 1.486 115.962 114.554 -0.129 0.000 2.841 53 T HA 0.359 4.705 4.350 -0.007 0.000 0.283 53 T C -0.307 174.246 174.700 -0.246 0.000 1.000 53 T CA -0.795 61.205 62.100 -0.166 0.000 0.977 53 T CB 1.592 70.372 68.868 -0.147 0.000 0.979 53 T HN 0.656 nan 8.240 nan 0.000 0.446 54 N N 1.094 119.641 118.700 -0.255 0.000 2.476 54 N HA 0.154 4.890 4.740 -0.007 0.000 0.287 54 N C 0.552 175.913 175.510 -0.249 0.000 1.262 54 N CA -0.657 52.196 53.050 -0.329 0.000 0.980 54 N CB 0.098 38.415 38.487 -0.283 0.000 1.163 54 N HN 0.397 nan 8.380 nan 0.000 0.592 55 Y N -1.093 119.140 120.300 -0.112 0.000 2.333 55 Y HA 0.071 4.618 4.550 -0.006 0.000 0.290 55 Y C 2.133 177.978 175.900 -0.091 0.000 1.144 55 Y CA 1.310 59.351 58.100 -0.098 0.000 1.228 55 Y CB -0.915 37.502 38.460 -0.072 0.000 0.985 55 Y HN 0.719 nan 8.280 nan 0.000 0.542 56 A N -0.836 122.008 122.820 0.039 0.000 2.278 56 A HA 0.138 4.454 4.320 -0.007 0.000 0.212 56 A C 0.424 177.963 177.584 -0.074 0.000 1.213 56 A CA 0.757 52.789 52.037 -0.009 0.000 0.840 56 A CB -0.556 18.441 19.000 -0.005 0.000 0.866 56 A HN 0.401 nan 8.150 nan 0.000 0.489 57 D N -0.792 119.548 120.400 -0.100 0.000 3.017 57 D HA -0.124 4.512 4.640 -0.007 0.000 0.220 57 D C -0.403 175.769 176.300 -0.213 0.000 1.141 57 D CA 1.248 55.172 54.000 -0.127 0.000 0.848 57 D CB -1.270 39.483 40.800 -0.078 0.000 1.102 57 D HN 0.749 nan 8.370 nan 0.000 0.427 58 E N 0.077 120.075 120.200 -0.336 0.000 2.197 58 E HA 0.538 4.884 4.350 -0.007 0.000 0.281 58 E C -0.210 176.094 176.600 -0.493 0.000 0.995 58 E CA -0.295 55.697 56.400 -0.680 0.000 0.808 58 E CB 1.551 30.573 29.700 -1.130 0.000 1.093 58 E HN 0.002 nan 8.360 nan 0.000 0.394 59 T N 3.035 117.395 114.554 -0.323 0.000 2.885 59 T HA 0.592 4.938 4.350 -0.007 0.000 0.285 59 T C -0.122 174.674 174.700 0.160 0.000 1.019 59 T CA -0.706 61.366 62.100 -0.047 0.000 1.010 59 T CB 0.645 69.525 68.868 0.019 0.000 1.022 59 T HN 0.445 nan 8.240 nan 0.000 0.466 60 I N -1.253 119.405 120.570 0.146 0.000 2.846 60 I HA 0.847 5.013 4.170 -0.007 0.000 0.307 60 I C -0.654 175.571 176.117 0.180 0.000 1.053 60 I CA -0.827 60.593 61.300 0.201 0.000 1.050 60 I CB 2.419 40.515 38.000 0.161 0.000 1.239 60 I HN 0.378 nan 8.210 nan 0.000 0.439 61 S N 3.181 118.990 115.700 0.182 0.000 2.478 61 S HA 0.652 5.118 4.470 -0.007 0.000 0.312 61 S C -0.520 174.229 174.600 0.249 0.000 1.094 61 S CA -0.583 57.742 58.200 0.208 0.000 1.081 61 S CB 1.856 65.250 63.200 0.324 0.000 1.007 61 S HN 0.452 nan 8.310 nan 0.000 0.475 62 V N 2.623 122.675 119.914 0.230 0.000 2.495 62 V HA 0.736 4.852 4.120 -0.007 0.000 0.298 62 V C 0.088 176.351 176.094 0.282 0.000 1.031 62 V CA -0.752 61.721 62.300 0.288 0.000 0.871 62 V CB 1.590 33.522 31.823 0.182 0.000 0.988 62 V HN 0.979 nan 8.190 nan 0.000 0.432 63 A N 6.334 129.343 122.820 0.314 0.000 2.290 63 A HA 0.883 5.199 4.320 -0.007 0.000 0.310 63 A C -0.482 177.232 177.584 0.217 0.000 1.202 63 A CA -0.410 51.713 52.037 0.143 0.000 0.837 63 A CB 0.420 19.370 19.000 -0.083 0.000 1.139 63 A HN 0.985 nan 8.150 nan 0.000 0.509 64 I N -0.394 120.307 120.570 0.219 0.000 2.509 64 I HA 0.499 4.665 4.170 -0.007 0.000 0.293 64 I C -0.589 175.684 176.117 0.259 0.000 1.020 64 I CA -0.809 60.629 61.300 0.230 0.000 1.088 64 I CB 1.988 40.078 38.000 0.151 0.000 1.267 64 I HN 0.450 nan 8.210 nan 0.000 0.430 65 D N 5.065 125.613 120.400 0.247 0.000 2.339 65 D HA 0.067 4.703 4.640 -0.007 0.000 0.256 65 D C 1.171 177.452 176.300 -0.031 0.000 1.214 65 D CA -0.260 53.785 54.000 0.075 0.000 0.877 65 D CB 1.938 42.805 40.800 0.112 0.000 1.111 65 D HN 0.612 nan 8.370 nan 0.000 0.478 66 V N 2.228 122.075 119.914 -0.111 0.000 3.444 66 V HA -0.087 4.029 4.120 -0.007 0.000 0.271 66 V C 1.660 177.702 176.094 -0.086 0.000 1.188 66 V CA 1.769 64.019 62.300 -0.083 0.000 1.168 66 V CB -1.156 30.610 31.823 -0.095 0.000 0.810 66 V HN 0.663 nan 8.190 nan 0.000 0.500 67 T N -1.213 113.274 114.554 -0.113 0.000 3.044 67 T HA 0.031 4.377 4.350 -0.007 0.000 0.255 67 T C 1.291 175.951 174.700 -0.066 0.000 1.073 67 T CA 1.018 63.059 62.100 -0.099 0.000 1.125 67 T CB -0.599 68.189 68.868 -0.133 0.000 0.908 67 T HN 0.828 nan 8.240 nan 0.000 0.480 68 N N 0.205 118.848 118.700 -0.094 0.000 2.116 68 N HA 0.209 4.945 4.740 -0.007 0.000 0.230 68 N C 0.112 175.653 175.510 0.052 0.000 1.326 68 N CA 0.115 53.125 53.050 -0.067 0.000 0.867 68 N CB 1.109 39.289 38.487 -0.511 0.000 1.174 68 N HN 0.161 nan 8.380 nan 0.000 0.506 69 V N -0.388 119.552 119.914 0.043 0.000 2.666 69 V HA -0.286 3.830 4.120 -0.007 0.000 0.147 69 V C -0.596 175.628 176.094 0.217 0.000 0.450 69 V CA 1.216 63.560 62.300 0.074 0.000 1.232 69 V CB -3.023 28.773 31.823 -0.044 0.000 1.437 69 V HN 0.385 nan 8.190 nan 0.000 1.056 70 Y N -0.080 120.260 120.300 0.067 0.000 2.335 70 Y HA 0.553 5.100 4.550 -0.005 0.000 0.331 70 Y C 0.861 176.853 175.900 0.152 0.000 1.094 70 Y CA -1.962 56.186 58.100 0.080 0.000 1.253 70 Y CB 0.459 38.971 38.460 0.086 0.000 1.203 70 Y HN 0.220 nan 8.280 nan 0.000 0.508 71 I N 4.848 125.620 120.570 0.336 0.000 2.533 71 I HA -0.073 4.093 4.170 -0.007 0.000 0.284 71 I C 1.097 177.520 176.117 0.509 0.000 1.109 71 I CA 0.087 61.612 61.300 0.375 0.000 1.412 71 I CB 0.769 38.988 38.000 0.365 0.000 1.396 71 I HN 0.619 nan 8.210 nan 0.000 0.543 72 M N 4.439 124.304 119.600 0.442 0.000 2.466 72 M HA 0.276 4.752 4.480 -0.007 0.000 0.265 72 M C 0.854 177.409 176.300 0.425 0.000 1.122 72 M CA 0.397 55.994 55.300 0.494 0.000 1.157 72 M CB -0.398 32.434 32.600 0.387 0.000 1.352 72 M HN 0.757 nan 8.290 nan 0.000 0.464 73 G N -0.432 108.498 108.800 0.216 0.000 2.320 73 G HA2 0.438 4.394 3.960 -0.007 0.000 0.296 73 G HA3 0.438 4.394 3.960 -0.007 0.000 0.296 73 G C -2.269 172.682 174.900 0.084 0.000 1.306 73 G CA -0.642 44.379 45.100 -0.131 0.000 0.836 73 G HN 0.294 nan 8.290 nan 0.000 0.517 74 Y N -1.291 118.882 120.300 -0.212 0.000 2.638 74 Y HA 0.885 5.431 4.550 -0.007 0.000 0.335 74 Y C -0.833 174.769 175.900 -0.497 0.000 1.155 74 Y CA -1.519 56.465 58.100 -0.193 0.000 1.046 74 Y CB 1.647 40.029 38.460 -0.131 0.000 1.303 74 Y HN 0.737 nan 8.280 nan 0.000 0.460 75 R N 2.148 122.257 120.500 -0.652 0.000 2.534 75 R HA 0.897 5.233 4.340 -0.007 0.000 0.301 75 R C -1.790 174.381 176.300 -0.214 0.000 0.961 75 R CA -0.903 54.752 56.100 -0.742 0.000 0.871 75 R CB 1.751 31.319 30.300 -1.219 0.000 1.170 75 R HN 1.096 nan 8.270 nan 0.000 0.446 76 A N 3.392 126.095 122.820 -0.194 0.000 2.363 76 A HA 0.617 4.933 4.320 -0.007 0.000 0.296 76 A C 0.508 177.908 177.584 -0.307 0.000 1.237 76 A CA 0.066 51.994 52.037 -0.183 0.000 0.773 76 A CB 0.960 19.826 19.000 -0.224 0.000 1.153 76 A HN 1.113 nan 8.150 nan 0.000 0.473 77 G N 1.855 110.525 108.800 -0.216 0.000 2.596 77 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.304 77 G HA3 -0.305 3.651 3.960 -0.007 0.000 0.304 77 G C 0.517 175.319 174.900 -0.164 0.000 1.189 77 G CA 0.698 45.694 45.100 -0.173 0.000 0.986 77 G HN 0.646 nan 8.290 nan 0.000 0.548 78 D N 1.503 121.803 120.400 -0.166 0.000 2.342 78 D HA 0.268 4.904 4.640 -0.007 0.000 0.221 78 D C 0.498 176.670 176.300 -0.214 0.000 1.101 78 D CA 0.829 54.738 54.000 -0.152 0.000 0.837 78 D CB 0.160 40.895 40.800 -0.108 0.000 0.938 78 D HN 0.265 nan 8.370 nan 0.000 0.508 79 T N -0.090 114.288 114.554 -0.294 0.000 2.855 79 T HA 0.368 4.714 4.350 -0.007 0.000 0.281 79 T C 0.013 174.328 174.700 -0.641 0.000 1.007 79 T CA -0.619 61.211 62.100 -0.450 0.000 1.009 79 T CB 1.964 70.549 68.868 -0.472 0.000 0.983 79 T HN -0.075 nan 8.240 nan 0.000 0.455 80 S N 1.885 117.141 115.700 -0.741 0.000 2.532 80 S HA 0.783 5.249 4.470 -0.007 0.000 0.301 80 S C -1.581 172.339 174.600 -1.133 0.000 1.083 80 S CA -0.858 56.858 58.200 -0.807 0.000 1.025 80 S CB 0.853 63.824 63.200 -0.382 0.000 1.056 80 S HN 0.574 nan 8.310 nan 0.000 0.494 81 Y N 0.334 120.047 120.300 -0.979 0.000 2.425 81 Y HA 0.717 5.263 4.550 -0.007 0.000 0.344 81 Y C -0.853 174.542 175.900 -0.842 0.000 0.969 81 Y CA -1.295 56.313 58.100 -0.820 0.000 1.052 81 Y CB 1.308 39.190 38.460 -0.963 0.000 1.215 81 Y HN 0.683 nan 8.280 nan 0.000 0.451 82 F N 1.716 121.584 119.950 -0.136 0.000 2.576 82 F HA 0.554 5.077 4.527 -0.007 0.000 0.313 82 F C -0.522 175.246 175.800 -0.053 0.000 1.078 82 F CA -1.226 56.735 58.000 -0.065 0.000 0.921 82 F CB 1.200 40.194 39.000 -0.009 0.000 1.232 82 F HN 0.262 nan 8.300 nan 0.000 0.459 83 F N 0.844 120.961 119.950 0.279 0.000 2.490 83 F HA 0.048 4.570 4.527 -0.007 0.000 0.336 83 F C 0.971 176.860 175.800 0.148 0.000 1.178 83 F CA -0.078 58.038 58.000 0.193 0.000 1.301 83 F CB 0.289 39.415 39.000 0.209 0.000 1.175 83 F HN 0.407 nan 8.300 nan 0.000 0.593 84 N N 1.785 120.687 118.700 0.337 0.000 3.034 84 N HA 0.177 4.913 4.740 -0.007 0.000 0.265 84 N C -1.388 174.219 175.510 0.162 0.000 1.166 84 N CA -0.172 52.984 53.050 0.178 0.000 1.081 84 N CB -0.230 38.321 38.487 0.106 0.000 1.378 84 N HN 0.649 nan 8.380 nan 0.000 0.520 85 E N 0.340 120.638 120.200 0.164 0.000 2.380 85 E HA 0.281 4.627 4.350 -0.007 0.000 0.281 85 E C -0.141 176.527 176.600 0.113 0.000 0.999 85 E CA -0.955 55.522 56.400 0.128 0.000 0.800 85 E CB 0.521 30.300 29.700 0.132 0.000 1.228 85 E HN 0.119 nan 8.360 nan 0.000 0.436 86 A N 2.458 125.329 122.820 0.085 0.000 1.896 86 A HA -0.279 4.037 4.320 -0.007 0.000 0.220 86 A C 2.050 179.683 177.584 0.082 0.000 1.206 86 A CA 2.830 54.908 52.037 0.068 0.000 0.647 86 A CB -1.203 17.833 19.000 0.061 0.000 0.828 86 A HN 0.641 nan 8.150 nan 0.000 0.455 87 S N -0.015 115.756 115.700 0.118 0.000 2.383 87 S HA -0.032 4.434 4.470 -0.007 0.000 0.229 87 S C 2.163 176.862 174.600 0.164 0.000 1.030 87 S CA 1.288 59.579 58.200 0.153 0.000 1.002 87 S CB -0.508 62.804 63.200 0.188 0.000 0.829 87 S HN 0.889 nan 8.310 nan 0.000 0.467 88 A N 1.419 124.346 122.820 0.179 0.000 1.968 88 A HA -0.016 4.300 4.320 -0.007 0.000 0.217 88 A C 2.291 179.846 177.584 -0.047 0.000 1.169 88 A CA 1.582 53.733 52.037 0.190 0.000 0.638 88 A CB -1.112 18.111 19.000 0.370 0.000 0.812 88 A HN 0.450 nan 8.150 nan 0.000 0.446 89 T N -0.214 114.320 114.554 -0.032 0.000 2.788 89 T HA -0.132 4.214 4.350 -0.007 0.000 0.268 89 T C 1.873 176.485 174.700 -0.148 0.000 1.044 89 T CA 1.733 63.750 62.100 -0.138 0.000 1.139 89 T CB -0.152 68.676 68.868 -0.066 0.000 0.867 89 T HN 0.672 nan 8.240 nan 0.000 0.454 90 E N 1.659 121.841 120.200 -0.029 0.000 2.047 90 E HA -0.006 4.340 4.350 -0.007 0.000 0.191 90 E C 2.264 178.894 176.600 0.050 0.000 0.987 90 E CA 1.295 57.726 56.400 0.051 0.000 0.799 90 E CB -0.584 29.213 29.700 0.161 0.000 0.752 90 E HN 0.397 nan 8.360 nan 0.000 0.449 91 A N 0.854 123.631 122.820 -0.071 0.000 1.986 91 A HA -0.134 4.182 4.320 -0.007 0.000 0.220 91 A C 2.397 179.721 177.584 -0.433 0.000 1.171 91 A CA 2.040 53.797 52.037 -0.466 0.000 0.640 91 A CB -1.029 17.674 19.000 -0.495 0.000 0.811 91 A HN 0.411 nan 8.150 nan 0.000 0.451 92 A N -0.696 121.757 122.820 -0.612 0.000 2.172 92 A HA -0.064 4.252 4.320 -0.007 0.000 0.216 92 A C 1.963 179.303 177.584 -0.406 0.000 1.154 92 A CA 1.520 53.086 52.037 -0.786 0.000 0.701 92 A CB -0.327 17.980 19.000 -1.156 0.000 0.789 92 A HN 0.577 nan 8.150 nan 0.000 0.465 93 K N -1.858 118.312 120.400 -0.384 0.000 2.296 93 K HA -0.015 4.301 4.320 -0.007 0.000 0.200 93 K C 0.960 177.180 176.600 -0.632 0.000 1.048 93 K CA 1.182 57.165 56.287 -0.507 0.000 0.966 93 K CB -0.074 32.038 32.500 -0.646 0.000 0.754 93 K HN 0.698 nan 8.250 nan 0.000 0.466 94 Y N -0.518 119.691 120.300 -0.152 0.000 2.558 94 Y HA 0.075 4.621 4.550 -0.006 0.000 0.273 94 Y C 0.821 176.647 175.900 -0.123 0.000 1.100 94 Y CA -0.671 57.375 58.100 -0.090 0.000 1.276 94 Y CB 0.568 39.045 38.460 0.028 0.000 1.196 94 Y HN -0.215 nan 8.280 nan 0.000 0.527 95 V N -4.172 115.680 119.914 -0.104 0.000 2.769 95 V HA 0.471 4.587 4.120 -0.007 0.000 0.312 95 V C -0.276 175.747 176.094 -0.119 0.000 1.058 95 V CA -1.621 60.532 62.300 -0.245 0.000 0.952 95 V CB 1.282 32.729 31.823 -0.627 0.000 1.019 95 V HN 0.289 nan 8.190 nan 0.000 0.445 96 F N 0.262 120.273 119.950 0.102 0.000 3.091 96 F HA -0.182 4.342 4.527 -0.006 0.000 0.288 96 F C 1.271 177.102 175.800 0.051 0.000 0.907 96 F CA 0.989 59.033 58.000 0.075 0.000 1.028 96 F CB -2.351 36.688 39.000 0.064 0.000 1.022 96 F HN 0.784 nan 8.300 nan 0.000 0.665 97 K N 0.352 120.847 120.400 0.158 0.000 2.283 97 K HA -0.146 4.170 4.320 -0.007 0.000 0.202 97 K C 1.477 178.115 176.600 0.063 0.000 1.048 97 K CA 1.395 57.728 56.287 0.076 0.000 0.948 97 K CB -0.139 32.375 32.500 0.023 0.000 0.742 97 K HN 0.527 nan 8.250 nan 0.000 0.458 98 D N 0.268 120.717 120.400 0.081 0.000 2.336 98 D HA 0.040 4.676 4.640 -0.007 0.000 0.228 98 D C -0.094 176.219 176.300 0.022 0.000 1.120 98 D CA -0.284 53.742 54.000 0.043 0.000 0.839 98 D CB -0.044 40.782 40.800 0.044 0.000 0.932 98 D HN -0.018 nan 8.370 nan 0.000 0.509 99 A N 0.313 123.147 122.820 0.024 0.000 2.388 99 A HA 0.384 4.700 4.320 -0.007 0.000 0.257 99 A C 1.334 178.884 177.584 -0.056 0.000 1.095 99 A CA -0.479 51.534 52.037 -0.040 0.000 0.791 99 A CB 0.468 19.421 19.000 -0.079 0.000 1.029 99 A HN 0.209 nan 8.150 nan 0.000 0.489 100 M N 1.045 120.597 119.600 -0.080 0.000 2.319 100 M HA -0.010 4.466 4.480 -0.007 0.000 0.265 100 M C 0.386 176.630 176.300 -0.094 0.000 1.068 100 M CA 1.268 56.522 55.300 -0.076 0.000 1.118 100 M CB -0.122 32.435 32.600 -0.071 0.000 1.395 100 M HN 0.670 nan 8.290 nan 0.000 0.435 101 R N 0.597 121.014 120.500 -0.138 0.000 2.725 101 R HA 0.501 4.837 4.340 -0.007 0.000 0.277 101 R C -0.986 175.175 176.300 -0.232 0.000 0.987 101 R CA -0.714 55.286 56.100 -0.167 0.000 0.901 101 R CB 2.072 32.257 30.300 -0.193 0.000 1.207 101 R HN -0.080 nan 8.270 nan 0.000 0.463 102 K N 1.970 122.247 120.400 -0.205 0.000 2.426 102 K HA 0.420 4.737 4.320 -0.007 0.000 0.254 102 K C -1.398 175.064 176.600 -0.229 0.000 0.936 102 K CA -0.596 55.579 56.287 -0.187 0.000 0.801 102 K CB 1.997 34.489 32.500 -0.014 0.000 1.139 102 K HN 0.379 nan 8.250 nan 0.000 0.424 103 V N 3.149 122.845 119.914 -0.364 0.000 2.495 103 V HA 0.295 4.411 4.120 -0.007 0.000 0.298 103 V C -0.381 175.620 176.094 -0.155 0.000 1.031 103 V CA -0.721 61.390 62.300 -0.315 0.000 0.871 103 V CB 1.938 33.443 31.823 -0.529 0.000 0.988 103 V HN 0.828 nan 8.190 nan 0.000 0.432 104 T N 6.602 121.116 114.554 -0.067 0.000 2.728 104 T HA 0.508 4.854 4.350 -0.007 0.000 0.296 104 T C 0.116 174.789 174.700 -0.045 0.000 0.940 104 T CA -0.236 61.860 62.100 -0.007 0.000 1.013 104 T CB 0.253 69.128 68.868 0.010 0.000 0.912 104 T HN 0.340 nan 8.240 nan 0.000 0.484 105 L N 5.140 126.322 121.223 -0.069 0.000 2.473 105 L HA 0.198 4.534 4.340 -0.007 0.000 0.268 105 L C -1.197 175.510 176.870 -0.271 0.000 1.215 105 L CA -1.771 52.941 54.840 -0.214 0.000 0.823 105 L CB 0.270 42.150 42.059 -0.298 0.000 1.099 105 L HN 0.401 nan 8.230 nan 0.000 0.483 106 P HA 0.023 nan 4.420 nan 0.000 0.249 106 P C -1.229 175.968 177.300 -0.170 0.000 1.241 106 P CA 0.649 63.625 63.100 -0.207 0.000 0.781 106 P CB -0.052 31.605 31.700 -0.072 0.000 1.088 107 Y N -2.727 117.700 120.300 0.212 0.000 2.638 107 Y HA 0.694 5.240 4.550 -0.007 0.000 0.339 107 Y C 0.456 176.510 175.900 0.256 0.000 1.084 107 Y CA -2.163 56.054 58.100 0.195 0.000 1.068 107 Y CB 0.137 38.698 38.460 0.168 0.000 1.294 107 Y HN -0.270 nan 8.280 nan 0.000 0.480 108 S N -0.838 115.054 115.700 0.320 0.000 2.707 108 S HA 0.510 4.976 4.470 -0.007 0.000 0.276 108 S C 1.033 175.525 174.600 -0.180 0.000 1.179 108 S CA -0.297 57.971 58.200 0.114 0.000 0.992 108 S CB 1.040 64.259 63.200 0.030 0.000 1.030 108 S HN 1.293 nan 8.310 nan 0.000 0.554 109 G N 0.803 109.093 108.800 -0.850 0.000 2.882 109 G HA2 0.014 3.970 3.960 -0.007 0.000 0.206 109 G HA3 0.014 3.970 3.960 -0.007 0.000 0.206 109 G C 0.524 175.004 174.900 -0.698 0.000 1.155 109 G CA -0.204 44.080 45.100 -1.360 0.000 0.800 109 G HN 0.865 nan 8.290 nan 0.000 0.524 110 N N -0.792 117.662 118.700 -0.410 0.000 2.508 110 N HA 0.112 4.848 4.740 -0.007 0.000 0.285 110 N C 0.471 175.852 175.510 -0.216 0.000 1.144 110 N CA -0.716 52.116 53.050 -0.363 0.000 0.978 110 N CB 0.918 39.266 38.487 -0.232 0.000 1.180 110 N HN -0.017 nan 8.380 nan 0.000 0.484 111 Y N 0.308 120.532 120.300 -0.125 0.000 2.224 111 Y HA -0.074 4.472 4.550 -0.006 0.000 0.289 111 Y C 2.101 177.956 175.900 -0.074 0.000 1.146 111 Y CA 1.088 59.132 58.100 -0.094 0.000 1.182 111 Y CB -0.250 38.170 38.460 -0.067 0.000 0.983 111 Y HN 0.549 nan 8.280 nan 0.000 0.524 112 E N -0.091 120.167 120.200 0.096 0.000 2.153 112 E HA -0.150 4.196 4.350 -0.007 0.000 0.194 112 E C 2.234 178.849 176.600 0.025 0.000 0.988 112 E CA 0.716 57.147 56.400 0.052 0.000 0.811 112 E CB -0.132 29.592 29.700 0.039 0.000 0.746 112 E HN 0.402 nan 8.360 nan 0.000 0.466 113 R N 0.419 120.923 120.500 0.008 0.000 2.062 113 R HA 0.027 4.363 4.340 -0.007 0.000 0.229 113 R C 2.659 178.919 176.300 -0.067 0.000 1.128 113 R CA 0.544 56.648 56.100 0.007 0.000 0.960 113 R CB -0.851 29.481 30.300 0.055 0.000 0.855 113 R HN 0.237 nan 8.270 nan 0.000 0.432 114 L N 0.941 122.099 121.223 -0.109 0.000 2.083 114 L HA -0.197 4.139 4.340 -0.007 0.000 0.209 114 L C 2.597 179.395 176.870 -0.119 0.000 1.083 114 L CA 1.379 56.098 54.840 -0.200 0.000 0.752 114 L CB -0.438 41.578 42.059 -0.072 0.000 0.899 114 L HN 0.213 nan 8.230 nan 0.000 0.433 115 Q N -0.739 119.039 119.800 -0.038 0.000 2.124 115 Q HA -0.180 4.156 4.340 -0.007 0.000 0.202 115 Q C 2.198 178.175 176.000 -0.038 0.000 0.977 115 Q CA 2.086 57.868 55.803 -0.035 0.000 0.850 115 Q CB -0.179 28.547 28.738 -0.021 0.000 0.901 115 Q HN 0.469 nan 8.270 nan 0.000 0.429 116 T N 0.581 115.117 114.554 -0.029 0.000 2.674 116 T HA -0.188 4.158 4.350 -0.007 0.000 0.265 116 T C 1.873 176.564 174.700 -0.015 0.000 1.039 116 T CA 1.372 63.466 62.100 -0.011 0.000 1.150 116 T CB -0.389 68.486 68.868 0.012 0.000 0.864 116 T HN 0.419 nan 8.240 nan 0.000 0.427 117 A N 1.265 124.057 122.820 -0.046 0.000 1.902 117 A HA 0.188 4.504 4.320 -0.007 0.000 0.217 117 A C 2.539 180.098 177.584 -0.041 0.000 1.181 117 A CA 1.796 53.810 52.037 -0.038 0.000 0.623 117 A CB -0.953 17.948 19.000 -0.165 0.000 0.818 117 A HN 0.513 nan 8.150 nan 0.000 0.443 118 A N -1.703 121.074 122.820 -0.072 0.000 2.067 118 A HA 0.368 4.684 4.320 -0.007 0.000 0.217 118 A C 1.959 179.526 177.584 -0.028 0.000 1.156 118 A CA 1.349 53.358 52.037 -0.046 0.000 0.683 118 A CB -1.040 17.927 19.000 -0.055 0.000 0.808 118 A HN 1.922 nan 8.150 nan 0.000 0.455 119 G N -1.045 107.740 108.800 -0.024 0.000 2.225 119 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.267 119 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.267 119 G C 0.051 174.937 174.900 -0.024 0.000 1.024 119 G CA 0.848 45.938 45.100 -0.017 0.000 0.784 119 G HN 0.547 nan 8.290 nan 0.000 0.507 120 K N -0.308 120.071 120.400 -0.034 0.000 2.525 120 K HA 0.496 4.812 4.320 -0.007 0.000 0.254 120 K C 0.584 177.152 176.600 -0.053 0.000 0.934 120 K CA -0.837 55.425 56.287 -0.041 0.000 0.802 120 K CB 2.254 34.725 32.500 -0.047 0.000 1.295 120 K HN 0.395 nan 8.250 nan 0.000 0.433 121 I N -0.996 119.540 120.570 -0.058 0.000 2.970 121 I HA 0.330 4.496 4.170 -0.007 0.000 0.310 121 I C 1.187 177.242 176.117 -0.104 0.000 1.010 121 I CA -0.628 60.627 61.300 -0.075 0.000 1.228 121 I CB 0.949 38.911 38.000 -0.063 0.000 1.433 121 I HN 0.534 nan 8.210 nan 0.000 0.573 122 R N 1.038 121.449 120.500 -0.148 0.000 2.105 122 R HA -0.122 4.214 4.340 -0.007 0.000 0.239 122 R C 1.762 177.967 176.300 -0.157 0.000 1.135 122 R CA 1.884 57.870 56.100 -0.190 0.000 0.967 122 R CB -0.295 29.826 30.300 -0.298 0.000 0.861 122 R HN 0.721 nan 8.270 nan 0.000 0.442 123 E N -0.003 120.123 120.200 -0.123 0.000 2.338 123 E HA -0.120 4.226 4.350 -0.007 0.000 0.197 123 E C 0.493 177.035 176.600 -0.098 0.000 1.007 123 E CA 0.781 57.120 56.400 -0.101 0.000 0.849 123 E CB 0.016 29.676 29.700 -0.067 0.000 0.774 123 E HN 0.453 nan 8.360 nan 0.000 0.506 124 N N -0.044 118.600 118.700 -0.093 0.000 2.238 124 N HA 0.188 4.924 4.740 -0.007 0.000 0.222 124 N C -0.583 174.871 175.510 -0.093 0.000 1.133 124 N CA -0.186 52.816 53.050 -0.081 0.000 0.854 124 N CB 0.864 39.316 38.487 -0.059 0.000 1.041 124 N HN -0.037 nan 8.380 nan 0.000 0.510 125 I N 1.916 122.412 120.570 -0.122 0.000 2.330 125 I HA 0.325 4.491 4.170 -0.007 0.000 0.289 125 I C -2.329 173.684 176.117 -0.175 0.000 1.001 125 I CA -2.294 58.931 61.300 -0.125 0.000 1.193 125 I CB 1.421 39.354 38.000 -0.112 0.000 1.345 125 I HN -0.263 nan 8.210 nan 0.000 0.461 126 P HA 0.229 nan 4.420 nan 0.000 0.268 126 P C -0.773 176.378 177.300 -0.248 0.000 1.205 126 P CA 0.074 63.047 63.100 -0.212 0.000 0.771 126 P CB 0.674 32.302 31.700 -0.121 0.000 0.858 127 L N 1.386 122.343 121.223 -0.442 0.000 2.279 127 L HA 0.908 5.244 4.340 -0.007 0.000 0.262 127 L C 0.668 177.478 176.870 -0.099 0.000 1.019 127 L CA -0.638 54.002 54.840 -0.333 0.000 0.823 127 L CB 1.987 43.761 42.059 -0.475 0.000 1.358 127 L HN 0.664 nan 8.230 nan 0.000 0.432 128 G N -0.553 108.281 108.800 0.057 0.000 2.357 128 G HA2 -0.034 3.923 3.960 -0.007 0.000 0.643 128 G HA3 -0.034 3.923 3.960 -0.007 0.000 0.643 128 G C -0.043 174.869 174.900 0.020 0.000 1.358 128 G CA -0.651 44.522 45.100 0.121 0.000 0.986 128 G HN 0.495 nan 8.290 nan 0.000 0.620 129 L N 0.092 121.316 121.223 0.002 0.000 2.013 129 L HA -0.062 4.274 4.340 -0.007 0.000 0.212 129 L C -0.045 176.853 176.870 0.047 0.000 1.073 129 L CA 2.292 57.148 54.840 0.028 0.000 0.753 129 L CB -1.333 40.768 42.059 0.071 0.000 0.890 129 L HN 0.420 nan 8.230 nan 0.000 0.432 130 P HA -0.111 nan 4.420 nan 0.000 0.220 130 P C 1.390 178.724 177.300 0.057 0.000 1.148 130 P CA 1.549 64.740 63.100 0.153 0.000 0.803 130 P CB 0.020 31.812 31.700 0.154 0.000 0.782 131 A N -0.776 122.058 122.820 0.023 0.000 1.968 131 A HA -0.106 4.210 4.320 -0.007 0.000 0.217 131 A C 2.056 179.626 177.584 -0.023 0.000 1.169 131 A CA 1.010 53.042 52.037 -0.008 0.000 0.638 131 A CB -1.483 17.496 19.000 -0.035 0.000 0.812 131 A HN 0.146 nan 8.150 nan 0.000 0.446 132 L N 0.416 121.626 121.223 -0.023 0.000 2.056 132 L HA -0.112 4.224 4.340 -0.007 0.000 0.207 132 L C 1.950 178.765 176.870 -0.091 0.000 1.078 132 L CA 2.648 57.473 54.840 -0.026 0.000 0.749 132 L CB -0.639 41.440 42.059 0.033 0.000 0.901 132 L HN 0.509 nan 8.230 nan 0.000 0.433 133 D N -1.224 119.069 120.400 -0.179 0.000 2.116 133 D HA -0.229 4.407 4.640 -0.007 0.000 0.193 133 D C 2.059 178.277 176.300 -0.136 0.000 0.998 133 D CA 1.849 55.663 54.000 -0.310 0.000 0.836 133 D CB -0.054 40.421 40.800 -0.541 0.000 0.951 133 D HN 0.378 nan 8.370 nan 0.000 0.449 134 S N -0.575 115.091 115.700 -0.056 0.000 2.368 134 S HA -0.132 4.334 4.470 -0.007 0.000 0.225 134 S C 2.077 176.665 174.600 -0.020 0.000 1.030 134 S CA 1.072 59.263 58.200 -0.015 0.000 0.999 134 S CB -0.518 62.684 63.200 0.003 0.000 0.844 134 S HN 0.506 nan 8.310 nan 0.000 0.459 135 A N 1.422 124.219 122.820 -0.038 0.000 1.902 135 A HA -0.045 4.271 4.320 -0.007 0.000 0.217 135 A C 2.043 179.586 177.584 -0.068 0.000 1.181 135 A CA 1.151 53.160 52.037 -0.047 0.000 0.623 135 A CB -0.718 18.255 19.000 -0.044 0.000 0.818 135 A HN 0.483 nan 8.150 nan 0.000 0.443 136 I N -0.352 120.172 120.570 -0.078 0.000 2.151 136 I HA -0.278 3.888 4.170 -0.007 0.000 0.243 136 I C 2.644 178.742 176.117 -0.033 0.000 1.080 136 I CA 1.910 63.158 61.300 -0.087 0.000 1.339 136 I CB -0.762 37.166 38.000 -0.120 0.000 1.039 136 I HN 0.270 nan 8.210 nan 0.000 0.409 137 T N -0.166 114.384 114.554 -0.006 0.000 2.684 137 T HA -0.187 4.159 4.350 -0.007 0.000 0.267 137 T C 1.916 176.737 174.700 0.202 0.000 1.036 137 T CA 2.116 64.285 62.100 0.114 0.000 1.148 137 T CB -0.457 68.489 68.868 0.130 0.000 0.863 137 T HN 0.365 nan 8.240 nan 0.000 0.436 138 T N 2.302 116.919 114.554 0.105 0.000 2.720 138 T HA 0.004 4.350 4.350 -0.007 0.000 0.268 138 T C 1.950 176.703 174.700 0.088 0.000 1.037 138 T CA 0.973 63.130 62.100 0.095 0.000 1.144 138 T CB -0.436 68.445 68.868 0.022 0.000 0.864 138 T HN 0.250 nan 8.240 nan 0.000 0.444 139 L N -0.491 120.734 121.223 0.004 0.000 2.156 139 L HA 0.061 4.397 4.340 -0.007 0.000 0.208 139 L C 2.205 179.124 176.870 0.083 0.000 1.095 139 L CA 0.870 55.676 54.840 -0.058 0.000 0.770 139 L CB -0.476 41.282 42.059 -0.502 0.000 0.914 139 L HN 0.196 nan 8.230 nan 0.000 0.439 140 F N -0.016 119.875 119.950 -0.098 0.000 2.126 140 F HA -0.233 4.290 4.527 -0.007 0.000 0.299 140 F C 1.004 176.631 175.800 -0.288 0.000 1.096 140 F CA 1.319 59.196 58.000 -0.205 0.000 1.255 140 F CB 0.052 38.820 39.000 -0.387 0.000 0.997 140 F HN -0.017 nan 8.300 nan 0.000 0.479 141 Y N -0.216 120.227 120.300 0.239 0.000 2.783 141 Y HA 0.158 4.704 4.550 -0.006 0.000 0.382 141 Y C -0.586 175.380 175.900 0.109 0.000 1.076 141 Y CA -1.682 56.505 58.100 0.145 0.000 1.530 141 Y CB -1.416 37.139 38.460 0.157 0.000 1.546 141 Y HN -0.024 nan 8.280 nan 0.000 0.537 142 Y N 2.854 123.196 120.300 0.070 0.000 2.922 142 Y HA -0.251 4.295 4.550 -0.006 0.000 0.374 142 Y C 0.328 176.266 175.900 0.064 0.000 1.255 142 Y CA 0.621 58.724 58.100 0.006 0.000 1.624 142 Y CB 0.105 38.506 38.460 -0.099 0.000 1.122 142 Y HN 0.517 nan 8.280 nan 0.000 0.552 143 N N 5.584 124.018 118.700 -0.442 0.000 2.524 143 N HA 0.366 5.102 4.740 -0.007 0.000 0.261 143 N C 0.493 175.624 175.510 -0.631 0.000 0.998 143 N CA 0.210 53.020 53.050 -0.399 0.000 0.915 143 N CB 1.431 39.836 38.487 -0.136 0.000 1.187 143 N HN 0.817 nan 8.380 nan 0.000 0.507 144 A N 4.424 126.800 122.820 -0.740 0.000 1.927 144 A HA -0.257 4.059 4.320 -0.007 0.000 0.220 144 A C 1.657 179.144 177.584 -0.161 0.000 1.185 144 A CA 1.764 53.519 52.037 -0.471 0.000 0.639 144 A CB -0.738 18.168 19.000 -0.157 0.000 0.820 144 A HN 0.906 nan 8.150 nan 0.000 0.451 145 N N -1.130 117.501 118.700 -0.116 0.000 2.453 145 N HA -0.040 4.696 4.740 -0.007 0.000 0.183 145 N C 1.419 176.907 175.510 -0.037 0.000 1.041 145 N CA 0.897 53.921 53.050 -0.043 0.000 0.900 145 N CB 0.004 38.468 38.487 -0.039 0.000 0.961 145 N HN 0.435 nan 8.380 nan 0.000 0.443 146 S N -0.736 114.923 115.700 -0.069 0.000 2.578 146 S HA 0.336 4.802 4.470 -0.007 0.000 0.228 146 S C 1.651 176.236 174.600 -0.025 0.000 1.022 146 S CA -0.155 58.019 58.200 -0.043 0.000 0.967 146 S CB 0.215 63.384 63.200 -0.052 0.000 0.914 146 S HN 0.344 nan 8.310 nan 0.000 0.515 147 A N 1.542 124.353 122.820 -0.016 0.000 1.898 147 A HA 0.209 4.525 4.320 -0.007 0.000 0.216 147 A C 2.328 179.974 177.584 0.103 0.000 1.181 147 A CA 1.643 53.723 52.037 0.072 0.000 0.620 147 A CB -1.114 17.992 19.000 0.177 0.000 0.819 147 A HN 0.637 nan 8.150 nan 0.000 0.442 148 A N 0.319 123.184 122.820 0.075 0.000 1.933 148 A HA -0.118 4.198 4.320 -0.007 0.000 0.218 148 A C 2.512 180.081 177.584 -0.024 0.000 1.175 148 A CA 2.417 54.425 52.037 -0.048 0.000 0.628 148 A CB -0.892 17.959 19.000 -0.247 0.000 0.814 148 A HN 1.027 nan 8.150 nan 0.000 0.444 149 S N -0.364 115.324 115.700 -0.020 0.000 2.436 149 S HA 0.214 4.680 4.470 -0.007 0.000 0.228 149 S C 2.009 176.603 174.600 -0.010 0.000 1.014 149 S CA 1.071 59.258 58.200 -0.022 0.000 0.950 149 S CB -0.408 62.772 63.200 -0.034 0.000 0.784 149 S HN 0.813 nan 8.310 nan 0.000 0.504 150 A N 1.951 124.768 122.820 -0.005 0.000 1.930 150 A HA 0.245 4.561 4.320 -0.007 0.000 0.217 150 A C 2.242 179.823 177.584 -0.005 0.000 1.175 150 A CA 1.127 53.154 52.037 -0.017 0.000 0.627 150 A CB -0.786 18.195 19.000 -0.032 0.000 0.815 150 A HN 0.533 nan 8.150 nan 0.000 0.443 151 L N -0.955 120.289 121.223 0.034 0.000 2.141 151 L HA -0.168 4.168 4.340 -0.007 0.000 0.209 151 L C 2.774 179.714 176.870 0.118 0.000 1.094 151 L CA 1.197 56.093 54.840 0.092 0.000 0.763 151 L CB -0.419 41.764 42.059 0.207 0.000 0.908 151 L HN 0.413 nan 8.230 nan 0.000 0.437 152 M N -1.270 118.386 119.600 0.093 0.000 2.175 152 M HA -0.156 4.320 4.480 -0.007 0.000 0.264 152 M C 2.279 178.624 176.300 0.076 0.000 1.063 152 M CA 1.213 56.584 55.300 0.119 0.000 1.119 152 M CB -0.329 32.313 32.600 0.070 0.000 1.377 152 M HN 0.087 nan 8.290 nan 0.000 0.415 153 V N 0.618 120.548 119.914 0.027 0.000 2.358 153 V HA -0.249 3.867 4.120 -0.007 0.000 0.246 153 V C 2.345 178.467 176.094 0.047 0.000 1.047 153 V CA 1.441 63.747 62.300 0.010 0.000 1.035 153 V CB -0.742 31.072 31.823 -0.016 0.000 0.658 153 V HN 0.378 nan 8.190 nan 0.000 0.452 154 L N 0.070 121.322 121.223 0.048 0.000 1.989 154 L HA -0.180 4.156 4.340 -0.007 0.000 0.211 154 L C 2.191 179.126 176.870 0.109 0.000 1.071 154 L CA 2.057 56.937 54.840 0.066 0.000 0.749 154 L CB -0.494 41.579 42.059 0.024 0.000 0.890 154 L HN 0.213 nan 8.230 nan 0.000 0.431 155 I N -0.985 119.662 120.570 0.130 0.000 2.226 155 I HA -0.312 3.854 4.170 -0.007 0.000 0.245 155 I C 2.469 178.666 176.117 0.133 0.000 1.100 155 I CA 1.346 62.728 61.300 0.137 0.000 1.374 155 I CB -0.294 37.796 38.000 0.150 0.000 1.057 155 I HN 0.407 nan 8.210 nan 0.000 0.413 156 Q N -0.178 119.705 119.800 0.138 0.000 2.230 156 Q HA -0.082 4.254 4.340 -0.007 0.000 0.202 156 Q C 2.070 178.139 176.000 0.114 0.000 0.963 156 Q CA 1.296 57.169 55.803 0.116 0.000 0.866 156 Q CB 0.032 28.806 28.738 0.060 0.000 0.931 156 Q HN 0.403 nan 8.270 nan 0.000 0.452 157 S N -0.278 115.500 115.700 0.131 0.000 2.558 157 S HA -0.018 4.448 4.470 -0.007 0.000 0.217 157 S C 1.500 176.240 174.600 0.233 0.000 0.975 157 S CA 0.983 59.304 58.200 0.202 0.000 0.912 157 S CB 0.172 63.488 63.200 0.194 0.000 0.776 157 S HN 0.549 nan 8.310 nan 0.000 0.526 158 T N -1.414 113.225 114.554 0.140 0.000 3.463 158 T HA 0.181 4.527 4.350 -0.007 0.000 0.203 158 T C 1.820 176.507 174.700 -0.022 0.000 0.955 158 T CA 0.470 62.611 62.100 0.070 0.000 1.230 158 T CB -0.685 68.270 68.868 0.146 0.000 1.392 158 T HN 0.076 nan 8.240 nan 0.000 0.361 159 S N 2.005 117.709 115.700 0.007 0.000 2.365 159 S HA -0.123 4.343 4.470 -0.007 0.000 0.225 159 S C 2.034 176.572 174.600 -0.104 0.000 1.039 159 S CA 1.528 59.693 58.200 -0.058 0.000 1.033 159 S CB -0.534 62.650 63.200 -0.027 0.000 0.887 159 S HN 0.510 nan 8.310 nan 0.000 0.447 160 E N 1.330 121.523 120.200 -0.012 0.000 2.208 160 E HA 0.051 4.397 4.350 -0.007 0.000 0.193 160 E C 2.284 178.921 176.600 0.062 0.000 0.988 160 E CA 0.874 57.290 56.400 0.028 0.000 0.828 160 E CB -0.392 29.375 29.700 0.112 0.000 0.763 160 E HN 0.526 nan 8.360 nan 0.000 0.478 161 A N 1.575 124.419 122.820 0.041 0.000 1.929 161 A HA 0.019 4.335 4.320 -0.007 0.000 0.216 161 A C 2.420 179.971 177.584 -0.055 0.000 1.176 161 A CA 1.587 53.648 52.037 0.041 0.000 0.628 161 A CB -0.414 18.633 19.000 0.078 0.000 0.816 161 A HN 0.249 nan 8.150 nan 0.000 0.444 162 A N 0.034 122.768 122.820 -0.143 0.000 1.933 162 A HA -0.146 4.170 4.320 -0.007 0.000 0.218 162 A C 2.211 179.682 177.584 -0.188 0.000 1.175 162 A CA 1.510 53.432 52.037 -0.193 0.000 0.628 162 A CB -0.395 18.474 19.000 -0.218 0.000 0.814 162 A HN 0.559 nan 8.150 nan 0.000 0.444 163 R N -2.615 117.732 120.500 -0.255 0.000 2.115 163 R HA 0.048 4.384 4.340 -0.007 0.000 0.226 163 R C -0.553 175.487 176.300 -0.434 0.000 1.100 163 R CA 0.744 56.566 56.100 -0.464 0.000 0.980 163 R CB -0.057 29.675 30.300 -0.947 0.000 0.875 163 R HN 0.546 nan 8.270 nan 0.000 0.445 164 Y N -0.448 119.830 120.300 -0.037 0.000 2.421 164 Y HA 0.256 4.803 4.550 -0.006 0.000 0.339 164 Y C 0.560 176.504 175.900 0.074 0.000 0.996 164 Y CA -1.053 57.083 58.100 0.059 0.000 1.046 164 Y CB 1.830 40.357 38.460 0.111 0.000 1.226 164 Y HN -0.328 nan 8.280 nan 0.000 0.445 165 K N 1.879 122.426 120.400 0.246 0.000 2.209 165 K HA -0.171 4.145 4.320 -0.007 0.000 0.204 165 K C 1.613 178.334 176.600 0.203 0.000 1.048 165 K CA 1.425 57.812 56.287 0.168 0.000 0.940 165 K CB -0.022 32.563 32.500 0.142 0.000 0.729 165 K HN 0.689 nan 8.250 nan 0.000 0.451 166 F N 1.562 121.589 119.950 0.129 0.000 2.206 166 F HA -0.077 4.446 4.527 -0.007 0.000 0.298 166 F C 1.774 177.620 175.800 0.077 0.000 1.090 166 F CA 0.956 59.003 58.000 0.077 0.000 1.323 166 F CB -0.012 39.019 39.000 0.053 0.000 1.028 166 F HN -0.136 nan 8.300 nan 0.000 0.492 167 I N 0.324 120.957 120.570 0.105 0.000 2.202 167 I HA -0.251 3.915 4.170 -0.007 0.000 0.242 167 I C 2.531 178.664 176.117 0.028 0.000 1.091 167 I CA 1.684 63.000 61.300 0.025 0.000 1.368 167 I CB -0.706 37.381 38.000 0.146 0.000 1.058 167 I HN 0.238 nan 8.210 nan 0.000 0.410 168 E N 1.171 121.424 120.200 0.087 0.000 2.049 168 E HA -0.308 4.038 4.350 -0.007 0.000 0.198 168 E C 2.160 178.829 176.600 0.114 0.000 1.007 168 E CA 1.749 58.234 56.400 0.141 0.000 0.809 168 E CB -0.043 29.685 29.700 0.046 0.000 0.749 168 E HN 0.557 nan 8.360 nan 0.000 0.450 169 Q N -0.544 119.250 119.800 -0.010 0.000 2.119 169 Q HA -0.161 4.175 4.340 -0.007 0.000 0.201 169 Q C 2.350 178.241 176.000 -0.181 0.000 0.972 169 Q CA 1.045 56.811 55.803 -0.061 0.000 0.847 169 Q CB 0.017 28.709 28.738 -0.077 0.000 0.903 169 Q HN 0.268 nan 8.270 nan 0.000 0.433 170 Q N 0.516 120.119 119.800 -0.328 0.000 2.049 170 Q HA -0.073 4.263 4.340 -0.007 0.000 0.198 170 Q C 2.198 178.001 176.000 -0.328 0.000 0.971 170 Q CA 1.109 56.641 55.803 -0.453 0.000 0.833 170 Q CB -0.157 28.236 28.738 -0.574 0.000 0.896 170 Q HN 0.461 nan 8.270 nan 0.000 0.434 171 I N 0.232 120.748 120.570 -0.089 0.000 2.127 171 I HA -0.218 3.948 4.170 -0.007 0.000 0.241 171 I C 2.313 178.295 176.117 -0.225 0.000 1.075 171 I CA 1.424 62.707 61.300 -0.028 0.000 1.334 171 I CB -0.814 37.184 38.000 -0.004 0.000 1.040 171 I HN 0.226 nan 8.210 nan 0.000 0.405 172 G N 1.811 110.485 108.800 -0.211 0.000 2.462 172 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.220 172 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.220 172 G C 1.598 176.449 174.900 -0.081 0.000 1.121 172 G CA 1.047 46.054 45.100 -0.154 0.000 0.758 172 G HN 0.521 nan 8.290 nan 0.000 0.559 173 K N -0.256 120.075 120.400 -0.115 0.000 2.211 173 K HA 0.087 4.403 4.320 -0.007 0.000 0.203 173 K C 0.982 177.516 176.600 -0.109 0.000 1.050 173 K CA 0.383 56.602 56.287 -0.114 0.000 0.945 173 K CB 0.087 32.498 32.500 -0.148 0.000 0.732 173 K HN -0.025 nan 8.250 nan 0.000 0.451 174 R N 1.204 121.632 120.500 -0.121 0.000 2.408 174 R HA 0.160 4.496 4.340 -0.007 0.000 0.308 174 R C 0.342 176.639 176.300 -0.005 0.000 1.210 174 R CA -0.142 55.931 56.100 -0.045 0.000 1.115 174 R CB 0.789 31.103 30.300 0.023 0.000 1.127 174 R HN 0.028 nan 8.270 nan 0.000 0.523 175 V N 0.846 120.765 119.914 0.009 0.000 2.575 175 V HA -0.025 4.091 4.120 -0.007 0.000 0.242 175 V C 0.678 176.807 176.094 0.058 0.000 1.045 175 V CA 1.287 63.612 62.300 0.043 0.000 1.065 175 V CB 0.069 31.918 31.823 0.043 0.000 0.717 175 V HN 0.582 nan 8.190 nan 0.000 0.467 176 D N -0.352 120.068 120.400 0.033 0.000 2.479 176 D HA 0.223 4.859 4.640 -0.007 0.000 0.218 176 D C 0.417 176.734 176.300 0.028 0.000 1.177 176 D CA 0.190 54.204 54.000 0.024 0.000 0.830 176 D CB 0.959 41.756 40.800 -0.005 0.000 1.014 176 D HN 0.435 nan 8.370 nan 0.000 0.503 177 K N 0.226 120.651 120.400 0.042 0.000 2.399 177 K HA 0.517 4.833 4.320 -0.007 0.000 0.260 177 K C -1.124 175.529 176.600 0.089 0.000 1.049 177 K CA -0.442 55.875 56.287 0.051 0.000 0.890 177 K CB 2.083 34.606 32.500 0.039 0.000 1.430 177 K HN -0.051 nan 8.250 nan 0.000 0.459 178 T N -1.056 113.560 114.554 0.104 0.000 2.906 178 T HA 0.718 5.064 4.350 -0.007 0.000 0.295 178 T C -0.713 174.114 174.700 0.212 0.000 1.061 178 T CA -0.777 61.408 62.100 0.142 0.000 1.000 178 T CB 0.915 69.811 68.868 0.045 0.000 1.103 178 T HN 0.498 nan 8.240 nan 0.000 0.486 179 F N 0.384 120.316 119.950 -0.031 0.000 2.626 179 F HA 0.812 5.335 4.527 -0.007 0.000 0.311 179 F C -2.223 173.557 175.800 -0.032 0.000 1.088 179 F CA -2.095 55.887 58.000 -0.031 0.000 0.949 179 F CB 0.784 39.762 39.000 -0.037 0.000 1.322 179 F HN 0.451 nan 8.300 nan 0.000 0.461 180 L N 4.235 125.352 121.223 -0.177 0.000 2.292 180 L HA 0.500 4.836 4.340 -0.007 0.000 0.284 180 L C -2.141 174.604 176.870 -0.208 0.000 1.065 180 L CA -2.549 52.138 54.840 -0.255 0.000 0.806 180 L CB 0.541 42.551 42.059 -0.082 0.000 1.175 180 L HN 0.528 nan 8.230 nan 0.000 0.431 181 P HA 0.112 nan 4.420 nan 0.000 0.271 181 P C -0.269 177.059 177.300 0.046 0.000 1.216 181 P CA -0.278 62.792 63.100 -0.049 0.000 0.771 181 P CB 0.870 32.482 31.700 -0.146 0.000 0.864 182 S N 2.773 118.559 115.700 0.143 0.000 2.634 182 S HA 0.172 4.638 4.470 -0.007 0.000 0.261 182 S C 1.525 176.160 174.600 0.059 0.000 1.271 182 S CA -0.789 57.471 58.200 0.100 0.000 0.985 182 S CB 0.186 63.472 63.200 0.144 0.000 0.968 182 S HN 0.420 nan 8.310 nan 0.000 0.568 183 L N 0.406 121.649 121.223 0.033 0.000 2.376 183 L HA -0.022 4.314 4.340 -0.007 0.000 0.219 183 L C 2.809 179.684 176.870 0.007 0.000 1.133 183 L CA 0.981 55.825 54.840 0.006 0.000 0.816 183 L CB -1.034 41.023 42.059 -0.002 0.000 0.933 183 L HN 0.953 nan 8.230 nan 0.000 0.449 184 A N 0.714 123.550 122.820 0.026 0.000 1.877 184 A HA -0.205 4.111 4.320 -0.007 0.000 0.216 184 A C 2.138 179.738 177.584 0.026 0.000 1.186 184 A CA 1.437 53.462 52.037 -0.020 0.000 0.620 184 A CB -0.492 18.467 19.000 -0.069 0.000 0.822 184 A HN 0.337 nan 8.150 nan 0.000 0.443 185 I N -0.544 120.108 120.570 0.136 0.000 2.226 185 I HA -0.243 3.923 4.170 -0.007 0.000 0.245 185 I C 2.158 178.273 176.117 -0.003 0.000 1.100 185 I CA 0.976 62.341 61.300 0.109 0.000 1.374 185 I CB -0.337 37.753 38.000 0.150 0.000 1.057 185 I HN 0.218 nan 8.210 nan 0.000 0.413 186 I N 0.266 120.823 120.570 -0.021 0.000 2.226 186 I HA -0.278 3.888 4.170 -0.007 0.000 0.245 186 I C 2.792 178.889 176.117 -0.034 0.000 1.100 186 I CA 1.352 62.616 61.300 -0.061 0.000 1.374 186 I CB -1.170 36.788 38.000 -0.070 0.000 1.057 186 I HN 0.133 nan 8.210 nan 0.000 0.413 187 S N 0.153 115.835 115.700 -0.031 0.000 2.368 187 S HA -0.117 4.349 4.470 -0.007 0.000 0.225 187 S C 2.133 176.717 174.600 -0.027 0.000 1.030 187 S CA 1.122 59.311 58.200 -0.019 0.000 0.999 187 S CB -0.283 62.898 63.200 -0.033 0.000 0.844 187 S HN 0.378 nan 8.310 nan 0.000 0.459 188 L N 0.949 122.097 121.223 -0.126 0.000 2.012 188 L HA -0.127 4.209 4.340 -0.007 0.000 0.210 188 L C 2.684 179.506 176.870 -0.079 0.000 1.073 188 L CA 1.716 56.370 54.840 -0.309 0.000 0.748 188 L CB -0.702 40.867 42.059 -0.817 0.000 0.891 188 L HN 0.375 nan 8.230 nan 0.000 0.431 189 E N 0.108 120.301 120.200 -0.012 0.000 2.058 189 E HA -0.214 4.132 4.350 -0.007 0.000 0.194 189 E C 2.005 178.750 176.600 0.243 0.000 0.997 189 E CA 1.263 57.769 56.400 0.176 0.000 0.801 189 E CB -0.125 29.654 29.700 0.130 0.000 0.746 189 E HN 0.447 nan 8.360 nan 0.000 0.450 190 N N 0.301 119.099 118.700 0.163 0.000 2.149 190 N HA -0.084 4.652 4.740 -0.007 0.000 0.188 190 N C 1.272 176.898 175.510 0.193 0.000 1.019 190 N CA 1.057 54.205 53.050 0.163 0.000 0.857 190 N CB -0.089 38.455 38.487 0.094 0.000 0.997 190 N HN -0.051 nan 8.380 nan 0.000 0.426 191 S N -0.504 115.321 115.700 0.209 0.000 2.582 191 S HA 0.063 4.529 4.470 -0.007 0.000 0.234 191 S C 0.985 175.777 174.600 0.320 0.000 0.961 191 S CA -0.699 57.630 58.200 0.215 0.000 0.953 191 S CB 0.078 63.376 63.200 0.164 0.000 0.800 191 S HN 0.437 nan 8.310 nan 0.000 0.471 192 W N 2.774 124.206 121.300 0.220 0.000 2.333 192 W HA -0.149 4.507 4.660 -0.007 0.000 0.316 192 W C 2.183 178.761 176.519 0.098 0.000 1.215 192 W CA 1.460 58.936 57.345 0.218 0.000 1.278 192 W CB -0.767 28.834 29.460 0.234 0.000 1.154 192 W HN 0.224 nan 8.180 nan 0.000 0.486 193 S N 0.284 116.020 115.700 0.060 0.000 2.359 193 S HA -0.256 4.210 4.470 -0.007 0.000 0.222 193 S C 2.033 176.524 174.600 -0.182 0.000 1.038 193 S CA 2.197 60.298 58.200 -0.164 0.000 1.051 193 S CB -1.205 61.998 63.200 0.003 0.000 0.944 193 S HN 0.400 nan 8.310 nan 0.000 0.433 194 A N 1.194 123.972 122.820 -0.069 0.000 1.865 194 A HA -0.076 4.240 4.320 -0.007 0.000 0.217 194 A C 2.183 179.668 177.584 -0.165 0.000 1.191 194 A CA 1.470 53.451 52.037 -0.093 0.000 0.623 194 A CB -0.913 18.072 19.000 -0.025 0.000 0.826 194 A HN 0.472 nan 8.150 nan 0.000 0.444 195 L N -0.521 120.645 121.223 -0.096 0.000 2.042 195 L HA -0.195 4.141 4.340 -0.007 0.000 0.210 195 L C 2.915 179.641 176.870 -0.240 0.000 1.076 195 L CA 1.573 56.336 54.840 -0.128 0.000 0.749 195 L CB -0.453 41.658 42.059 0.087 0.000 0.893 195 L HN 0.354 nan 8.230 nan 0.000 0.432 196 S N -0.558 114.958 115.700 -0.308 0.000 2.370 196 S HA -0.242 4.224 4.470 -0.007 0.000 0.226 196 S C 1.967 176.396 174.600 -0.285 0.000 1.033 196 S CA 1.481 59.467 58.200 -0.356 0.000 1.011 196 S CB -0.164 62.656 63.200 -0.632 0.000 0.852 196 S HN 0.320 nan 8.310 nan 0.000 0.457 197 K N 0.729 120.958 120.400 -0.283 0.000 2.026 197 K HA -0.118 4.198 4.320 -0.007 0.000 0.208 197 K C 2.141 178.583 176.600 -0.264 0.000 1.048 197 K CA 1.144 57.293 56.287 -0.230 0.000 0.929 197 K CB -0.099 32.284 32.500 -0.196 0.000 0.713 197 K HN 0.199 nan 8.250 nan 0.000 0.439 198 Q N 0.526 120.073 119.800 -0.421 0.000 2.170 198 Q HA -0.119 4.217 4.340 -0.007 0.000 0.203 198 Q C 2.181 177.843 176.000 -0.564 0.000 0.976 198 Q CA 1.201 56.585 55.803 -0.700 0.000 0.858 198 Q CB -0.176 27.656 28.738 -1.509 0.000 0.907 198 Q HN 0.446 nan 8.270 nan 0.000 0.433 199 I N 0.599 120.946 120.570 -0.371 0.000 2.252 199 I HA -0.295 3.871 4.170 -0.007 0.000 0.245 199 I C 2.459 178.614 176.117 0.063 0.000 1.102 199 I CA 1.102 62.369 61.300 -0.054 0.000 1.385 199 I CB -0.154 37.855 38.000 0.015 0.000 1.064 199 I HN 0.216 nan 8.210 nan 0.000 0.414 200 Q N 0.485 120.267 119.800 -0.030 0.000 2.050 200 Q HA -0.175 4.161 4.340 -0.007 0.000 0.202 200 Q C 2.380 178.387 176.000 0.012 0.000 0.980 200 Q CA 1.577 57.378 55.803 -0.003 0.000 0.840 200 Q CB -0.086 28.616 28.738 -0.059 0.000 0.898 200 Q HN 0.504 nan 8.270 nan 0.000 0.424 201 I N 0.545 121.096 120.570 -0.032 0.000 2.208 201 I HA -0.300 3.866 4.170 -0.007 0.000 0.245 201 I C 2.353 178.510 176.117 0.066 0.000 1.097 201 I CA 0.967 62.265 61.300 -0.003 0.000 1.363 201 I CB -0.377 37.600 38.000 -0.038 0.000 1.051 201 I HN 0.188 nan 8.210 nan 0.000 0.413 202 A N 0.669 123.560 122.820 0.118 0.000 1.978 202 A HA -0.244 4.072 4.320 -0.007 0.000 0.220 202 A C 2.440 180.171 177.584 0.245 0.000 1.170 202 A CA 2.080 54.240 52.037 0.205 0.000 0.636 202 A CB -0.854 18.310 19.000 0.273 0.000 0.810 202 A HN 0.561 nan 8.150 nan 0.000 0.448 203 S N -0.537 115.330 115.700 0.278 0.000 2.469 203 S HA -0.131 4.335 4.470 -0.007 0.000 0.238 203 S C 1.509 176.164 174.600 0.091 0.000 0.998 203 S CA 1.829 60.154 58.200 0.208 0.000 0.957 203 S CB -0.939 62.294 63.200 0.054 0.000 0.764 203 S HN 0.901 nan 8.310 nan 0.000 0.514 204 T N -2.457 112.141 114.554 0.074 0.000 3.085 204 T HA 0.349 4.695 4.350 -0.007 0.000 0.264 204 T C 0.347 175.077 174.700 0.050 0.000 1.019 204 T CA -0.165 61.961 62.100 0.043 0.000 0.910 204 T CB -0.322 68.559 68.868 0.022 0.000 1.059 204 T HN 0.361 nan 8.240 nan 0.000 0.542 205 N N 1.494 120.239 118.700 0.075 0.000 2.547 205 N HA 0.215 4.951 4.740 -0.007 0.000 0.285 205 N C -0.694 174.861 175.510 0.074 0.000 1.600 205 N CA -0.409 52.681 53.050 0.067 0.000 0.872 205 N CB -0.715 37.814 38.487 0.069 0.000 1.412 205 N HN 0.404 nan 8.380 nan 0.000 0.489 206 N N 0.312 119.059 118.700 0.079 0.000 2.727 206 N HA -0.194 4.542 4.740 -0.007 0.000 0.249 206 N C 0.582 176.141 175.510 0.083 0.000 1.048 206 N CA 0.664 53.759 53.050 0.075 0.000 0.714 206 N CB -1.144 37.371 38.487 0.045 0.000 0.959 206 N HN 0.559 nan 8.380 nan 0.000 0.544 207 G N -1.065 107.814 108.800 0.132 0.000 2.166 207 G HA2 -0.375 3.581 3.960 -0.007 0.000 0.260 207 G HA3 -0.375 3.581 3.960 -0.007 0.000 0.260 207 G C -0.117 174.803 174.900 0.033 0.000 0.986 207 G CA 0.679 45.831 45.100 0.087 0.000 0.683 207 G HN 0.551 nan 8.290 nan 0.000 0.527 208 Q N -0.646 119.195 119.800 0.069 0.000 2.245 208 Q HA 0.629 4.965 4.340 -0.007 0.000 0.256 208 Q C -0.121 176.018 176.000 0.231 0.000 0.942 208 Q CA -0.892 54.946 55.803 0.059 0.000 0.896 208 Q CB 1.111 29.872 28.738 0.039 0.000 1.272 208 Q HN 0.129 nan 8.270 nan 0.000 0.442 209 F N 1.140 121.077 119.950 -0.023 0.000 2.380 209 F HA 0.052 4.575 4.527 -0.007 0.000 0.325 209 F C 1.652 177.446 175.800 -0.010 0.000 1.136 209 F CA -0.677 57.313 58.000 -0.018 0.000 1.171 209 F CB 0.501 39.488 39.000 -0.022 0.000 1.230 209 F HN 0.712 nan 8.300 nan 0.000 0.554 210 E N 0.094 120.387 120.200 0.156 0.000 2.122 210 E HA 0.013 4.359 4.350 -0.007 0.000 0.190 210 E C -0.408 176.238 176.600 0.077 0.000 0.977 210 E CA 0.666 57.113 56.400 0.079 0.000 0.820 210 E CB 0.368 30.085 29.700 0.028 0.000 0.770 210 E HN 0.455 nan 8.360 nan 0.000 0.462 211 S N 2.344 118.091 115.700 0.079 0.000 2.594 211 S HA 0.399 4.865 4.470 -0.007 0.000 0.296 211 S C -2.631 172.060 174.600 0.152 0.000 1.124 211 S CA -1.305 56.939 58.200 0.074 0.000 1.011 211 S CB 1.974 65.189 63.200 0.025 0.000 1.016 211 S HN 0.148 nan 8.310 nan 0.000 0.485 212 P HA 0.271 nan 4.420 nan 0.000 0.272 212 P C -0.978 176.426 177.300 0.173 0.000 1.230 212 P CA -0.374 62.856 63.100 0.218 0.000 0.788 212 P CB 0.549 32.315 31.700 0.109 0.000 0.949 213 V N 2.245 122.289 119.914 0.217 0.000 2.459 213 V HA 0.217 4.333 4.120 -0.007 0.000 0.295 213 V C 0.245 176.402 176.094 0.105 0.000 1.029 213 V CA -0.757 61.630 62.300 0.146 0.000 0.874 213 V CB 2.005 33.939 31.823 0.185 0.000 0.985 213 V HN 0.244 nan 8.190 nan 0.000 0.438 214 V N 6.764 126.719 119.914 0.069 0.000 2.370 214 V HA 0.485 4.601 4.120 -0.007 0.000 0.279 214 V C 0.002 176.118 176.094 0.038 0.000 1.029 214 V CA -0.241 62.085 62.300 0.043 0.000 0.870 214 V CB 1.123 32.965 31.823 0.030 0.000 0.984 214 V HN 0.610 nan 8.190 nan 0.000 0.451 215 L N 4.857 126.094 121.223 0.024 0.000 2.286 215 L HA 0.670 5.007 4.340 -0.007 0.000 0.265 215 L C -0.753 176.108 176.870 -0.015 0.000 1.012 215 L CA -0.964 53.879 54.840 0.005 0.000 0.818 215 L CB 2.102 44.163 42.059 0.003 0.000 1.337 215 L HN 0.347 nan 8.230 nan 0.000 0.438 216 I N 1.345 121.896 120.570 -0.032 0.000 2.406 216 I HA 0.262 4.428 4.170 -0.007 0.000 0.290 216 I C -0.252 175.822 176.117 -0.072 0.000 0.999 216 I CA -0.318 60.959 61.300 -0.038 0.000 1.124 216 I CB 1.266 39.249 38.000 -0.027 0.000 1.289 216 I HN 0.768 nan 8.210 nan 0.000 0.441 217 N N 4.205 122.863 118.700 -0.070 0.000 2.538 217 N HA 0.492 5.228 4.740 -0.007 0.000 0.292 217 N C 0.965 176.425 175.510 -0.084 0.000 1.262 217 N CA -0.584 52.402 53.050 -0.106 0.000 0.976 217 N CB 1.372 39.806 38.487 -0.090 0.000 1.161 217 N HN 0.486 nan 8.380 nan 0.000 0.598 218 A N -0.343 122.418 122.820 -0.099 0.000 2.070 218 A HA -0.156 4.160 4.320 -0.007 0.000 0.220 218 A C 1.792 179.369 177.584 -0.011 0.000 1.159 218 A CA 1.249 53.261 52.037 -0.042 0.000 0.656 218 A CB -0.620 18.359 19.000 -0.036 0.000 0.800 218 A HN 0.750 nan 8.150 nan 0.000 0.453 219 Q N -1.524 118.264 119.800 -0.019 0.000 2.403 219 Q HA 0.167 4.503 4.340 -0.007 0.000 0.203 219 Q C 0.205 176.200 176.000 -0.008 0.000 0.932 219 Q CA 0.407 56.204 55.803 -0.009 0.000 0.945 219 Q CB 0.130 28.861 28.738 -0.012 0.000 1.045 219 Q HN 0.695 nan 8.270 nan 0.000 0.511 220 N N -0.697 117.995 118.700 -0.013 0.000 2.925 220 N HA -0.169 4.567 4.740 -0.007 0.000 0.244 220 N C -1.180 174.322 175.510 -0.013 0.000 1.000 220 N CA 0.618 53.663 53.050 -0.009 0.000 0.895 220 N CB -0.610 37.876 38.487 -0.001 0.000 1.119 220 N HN 0.329 nan 8.380 nan 0.000 0.569 221 Q N 0.295 120.084 119.800 -0.018 0.000 2.259 221 Q HA 0.332 4.668 4.340 -0.007 0.000 0.249 221 Q C -0.027 175.962 176.000 -0.019 0.000 0.914 221 Q CA -0.419 55.374 55.803 -0.017 0.000 0.904 221 Q CB 1.117 29.843 28.738 -0.019 0.000 1.213 221 Q HN 0.147 nan 8.270 nan 0.000 0.428 222 R N 1.200 121.692 120.500 -0.013 0.000 2.370 222 R HA 0.160 4.497 4.340 -0.007 0.000 0.309 222 R C -0.384 175.909 176.300 -0.013 0.000 1.059 222 R CA -0.156 55.938 56.100 -0.010 0.000 0.981 222 R CB 0.226 30.523 30.300 -0.004 0.000 0.972 222 R HN 0.423 nan 8.270 nan 0.000 0.437 223 V N 0.040 119.945 119.914 -0.014 0.000 2.628 223 V HA 0.464 4.580 4.120 -0.007 0.000 0.306 223 V C 0.003 176.093 176.094 -0.007 0.000 1.045 223 V CA -0.879 61.411 62.300 -0.018 0.000 0.905 223 V CB 2.122 33.928 31.823 -0.029 0.000 0.997 223 V HN 0.564 nan 8.190 nan 0.000 0.436 224 T N 6.414 120.963 114.554 -0.009 0.000 2.738 224 T HA 0.561 4.907 4.350 -0.007 0.000 0.298 224 T C -0.209 174.479 174.700 -0.019 0.000 0.962 224 T CA -0.088 62.011 62.100 -0.000 0.000 0.972 224 T CB 0.252 69.119 68.868 -0.001 0.000 0.928 224 T HN 0.513 nan 8.240 nan 0.000 0.474 225 I N 4.549 125.121 120.570 0.003 0.000 2.321 225 I HA 0.279 4.445 4.170 -0.007 0.000 0.291 225 I C 1.496 177.510 176.117 -0.173 0.000 0.998 225 I CA -0.412 60.850 61.300 -0.064 0.000 1.227 225 I CB 1.150 39.178 38.000 0.047 0.000 1.368 225 I HN 0.717 nan 8.210 nan 0.000 0.466 226 T N 2.022 116.317 114.554 -0.433 0.000 3.043 226 T HA 0.246 4.592 4.350 -0.007 0.000 0.272 226 T C 0.252 174.338 174.700 -1.024 0.000 0.990 226 T CA -0.352 61.425 62.100 -0.539 0.000 0.897 226 T CB 0.031 68.774 68.868 -0.208 0.000 1.111 226 T HN 0.716 nan 8.240 nan 0.000 0.529 227 N N -0.135 117.776 118.700 -1.315 0.000 3.261 227 N HA 0.138 4.874 4.740 -0.007 0.000 0.248 227 N C 0.570 175.666 175.510 -0.690 0.000 1.498 227 N CA -0.175 52.323 53.050 -0.920 0.000 0.884 227 N CB 1.649 39.903 38.487 -0.389 0.000 1.428 227 N HN 0.072 nan 8.380 nan 0.000 0.517 228 V N -3.313 116.372 119.914 -0.381 0.000 3.380 228 V HA 0.077 4.193 4.120 -0.007 0.000 0.268 228 V C 0.662 176.612 176.094 -0.239 0.000 1.168 228 V CA 1.388 63.492 62.300 -0.325 0.000 1.156 228 V CB -0.662 30.774 31.823 -0.645 0.000 0.785 228 V HN 0.518 nan 8.190 nan 0.000 0.487 229 D N 1.582 121.862 120.400 -0.200 0.000 2.347 229 D HA 0.265 4.901 4.640 -0.007 0.000 0.213 229 D C 1.269 177.502 176.300 -0.112 0.000 0.985 229 D CA 0.958 54.883 54.000 -0.126 0.000 0.879 229 D CB 0.081 40.822 40.800 -0.098 0.000 0.919 229 D HN 0.680 nan 8.370 nan 0.000 0.526 230 A N 0.115 122.851 122.820 -0.140 0.000 2.466 230 A HA 0.408 4.724 4.320 -0.007 0.000 0.238 230 A C 1.781 179.334 177.584 -0.052 0.000 1.074 230 A CA 0.389 52.363 52.037 -0.105 0.000 0.774 230 A CB 0.348 19.266 19.000 -0.137 0.000 1.015 230 A HN 0.201 nan 8.150 nan 0.000 0.498 231 G N -0.007 108.772 108.800 -0.035 0.000 2.422 231 G HA2 -0.081 3.875 3.960 -0.007 0.000 0.218 231 G HA3 -0.081 3.875 3.960 -0.007 0.000 0.218 231 G C 1.314 176.224 174.900 0.017 0.000 1.140 231 G CA 1.108 46.201 45.100 -0.013 0.000 0.775 231 G HN 0.934 nan 8.290 nan 0.000 0.545 232 V N 0.531 120.459 119.914 0.023 0.000 2.490 232 V HA -0.135 3.981 4.120 -0.007 0.000 0.250 232 V C 2.829 178.993 176.094 0.117 0.000 1.061 232 V CA 1.915 64.265 62.300 0.083 0.000 1.064 232 V CB -0.062 31.818 31.823 0.095 0.000 0.670 232 V HN 0.207 nan 8.190 nan 0.000 0.461 233 V N 0.564 120.525 119.914 0.078 0.000 2.446 233 V HA -0.141 3.975 4.120 -0.007 0.000 0.244 233 V C 2.776 178.900 176.094 0.050 0.000 1.039 233 V CA 2.134 64.476 62.300 0.070 0.000 1.045 233 V CB -0.991 30.840 31.823 0.015 0.000 0.681 233 V HN 0.789 nan 8.190 nan 0.000 0.459 234 T N -0.822 113.747 114.554 0.025 0.000 2.821 234 T HA -0.110 4.236 4.350 -0.007 0.000 0.267 234 T C 1.399 176.130 174.700 0.052 0.000 1.046 234 T CA 1.630 63.748 62.100 0.031 0.000 1.139 234 T CB -0.255 68.619 68.868 0.010 0.000 0.871 234 T HN 0.601 nan 8.240 nan 0.000 0.454 235 S N -0.745 114.992 115.700 0.060 0.000 3.021 235 S HA 0.390 4.856 4.470 -0.007 0.000 0.252 235 S C 0.529 175.190 174.600 0.103 0.000 0.996 235 S CA -0.447 57.795 58.200 0.071 0.000 1.084 235 S CB -0.530 62.704 63.200 0.056 0.000 1.021 235 S HN 0.665 nan 8.310 nan 0.000 0.566 236 N N 0.693 119.472 118.700 0.132 0.000 3.225 236 N HA 0.339 5.075 4.740 -0.007 0.000 0.250 236 N C -0.081 175.563 175.510 0.223 0.000 0.980 236 N CA -0.353 52.821 53.050 0.206 0.000 1.117 236 N CB 0.331 38.959 38.487 0.236 0.000 1.488 236 N HN 0.337 nan 8.380 nan 0.000 0.833 237 I N 1.411 122.115 120.570 0.223 0.000 2.845 237 I HA -0.030 4.136 4.170 -0.007 0.000 0.296 237 I C 0.598 176.726 176.117 0.018 0.000 1.216 237 I CA 0.378 61.702 61.300 0.040 0.000 1.438 237 I CB 1.145 39.188 38.000 0.072 0.000 1.342 237 I HN 0.449 nan 8.210 nan 0.000 0.577 238 A N 7.777 130.563 122.820 -0.055 0.000 2.312 238 A HA 0.462 4.778 4.320 -0.007 0.000 0.215 238 A C 0.095 177.682 177.584 0.006 0.000 1.256 238 A CA -0.042 51.986 52.037 -0.015 0.000 0.966 238 A CB 0.290 19.269 19.000 -0.034 0.000 1.053 238 A HN 0.565 nan 8.150 nan 0.000 0.510 239 L N 0.438 121.689 121.223 0.046 0.000 2.422 239 L HA 0.566 4.902 4.340 -0.007 0.000 0.264 239 L C -1.253 175.805 176.870 0.313 0.000 0.984 239 L CA -0.522 54.411 54.840 0.155 0.000 0.819 239 L CB 2.232 44.376 42.059 0.141 0.000 1.330 239 L HN 0.065 nan 8.230 nan 0.000 0.410 240 L N 2.984 124.297 121.223 0.150 0.000 2.346 240 L HA 0.507 4.843 4.340 -0.007 0.000 0.274 240 L C -0.648 176.126 176.870 -0.158 0.000 1.007 240 L CA -0.833 53.986 54.840 -0.036 0.000 0.818 240 L CB 2.327 44.351 42.059 -0.059 0.000 1.284 240 L HN 0.386 nan 8.230 nan 0.000 0.424 241 L N 2.898 123.782 121.223 -0.566 0.000 2.305 241 L HA 0.277 4.614 4.340 -0.007 0.000 0.281 241 L C 0.175 176.853 176.870 -0.320 0.000 1.085 241 L CA 0.288 54.798 54.840 -0.550 0.000 0.813 241 L CB 0.898 42.307 42.059 -1.083 0.000 1.157 241 L HN 0.540 nan 8.230 nan 0.000 0.436 242 N N 2.182 120.763 118.700 -0.198 0.000 2.454 242 N HA 0.031 4.767 4.740 -0.007 0.000 0.254 242 N C 1.183 176.599 175.510 -0.157 0.000 1.228 242 N CA 0.260 53.221 53.050 -0.148 0.000 0.900 242 N CB 0.659 39.081 38.487 -0.108 0.000 1.089 242 N HN 0.693 nan 8.380 nan 0.000 0.449 243 R N 2.207 122.627 120.500 -0.132 0.000 2.159 243 R HA -0.174 4.162 4.340 -0.007 0.000 0.237 243 R C 0.551 176.794 176.300 -0.095 0.000 1.131 243 R CA 1.725 57.754 56.100 -0.118 0.000 0.982 243 R CB -0.552 29.691 30.300 -0.096 0.000 0.868 243 R HN 0.633 nan 8.270 nan 0.000 0.453 244 N N 0.103 118.752 118.700 -0.085 0.000 2.398 244 N HA -0.029 4.707 4.740 -0.007 0.000 0.188 244 N C 0.417 175.884 175.510 -0.072 0.000 1.122 244 N CA 0.044 53.052 53.050 -0.069 0.000 0.866 244 N CB 0.135 38.585 38.487 -0.062 0.000 0.970 244 N HN 0.171 nan 8.380 nan 0.000 0.462 245 N N 0.325 118.970 118.700 -0.091 0.000 2.321 245 N HA 0.224 4.960 4.740 -0.007 0.000 0.242 245 N C 0.263 175.719 175.510 -0.090 0.000 1.141 245 N CA 0.048 53.040 53.050 -0.096 0.000 0.864 245 N CB 0.343 38.761 38.487 -0.115 0.000 1.100 245 N HN 0.222 nan 8.380 nan 0.000 0.510 246 M N -1.444 118.114 119.600 -0.069 0.000 2.537 246 M HA 0.456 4.932 4.480 -0.007 0.000 0.198 246 M C 0.903 177.190 176.300 -0.022 0.000 1.877 246 M CA -0.093 55.182 55.300 -0.042 0.000 1.139 246 M CB -0.667 31.896 32.600 -0.062 0.000 1.384 246 M HN -0.094 nan 8.290 nan 0.000 0.591 247 A N 0.000 122.799 122.820 -0.035 0.000 2.254 247 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 247 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 247 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486