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 1dzt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMIVIKTAIP DVLILEPKVF GDERGFFFES YNQQTFEELI GRKVTFVQDN DATA SEQUENCE HSKSKKNVLR GLHFQRGENA QGKLVRCAVG EVFDVAVDIR KESPTFGQWV DATA SEQUENCE GVNLSAENKR QLWIPEGFAH GFVTLSEYAE FLYKATNYYS PSSEGSILWN DATA SEQUENCE DEAIGIEWPF SQLPELSAKD AAAPLLDQAL LTE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.223 176.300 -0.129 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.138 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 2 M N 2.286 121.842 119.600 -0.074 0.000 2.267 2 M HA 0.637 5.116 4.480 -0.002 0.000 0.289 2 M C -2.217 174.053 176.300 -0.050 0.000 1.043 2 M CA -0.650 54.610 55.300 -0.066 0.000 0.928 2 M CB 2.003 34.585 32.600 -0.030 0.000 1.613 2 M HN 0.779 nan 8.290 nan 0.000 0.450 3 I N 4.893 125.429 120.570 -0.057 0.000 2.365 3 I HA 0.333 4.502 4.170 -0.002 0.000 0.291 3 I C -0.620 175.483 176.117 -0.023 0.000 1.004 3 I CA -0.829 60.447 61.300 -0.041 0.000 1.311 3 I CB 1.483 39.454 38.000 -0.048 0.000 1.401 3 I HN 0.382 nan 8.210 nan 0.000 0.491 4 V N 7.841 127.746 119.914 -0.015 0.000 2.347 4 V HA 0.421 4.540 4.120 -0.002 0.000 0.280 4 V C 0.063 176.156 176.094 -0.003 0.000 1.021 4 V CA -0.401 61.898 62.300 -0.001 0.000 0.847 4 V CB 1.339 33.159 31.823 -0.005 0.000 0.990 4 V HN 0.460 nan 8.190 nan 0.000 0.444 5 I N 5.126 125.699 120.570 0.004 0.000 2.378 5 I HA 0.441 4.610 4.170 -0.002 0.000 0.291 5 I C 0.285 176.406 176.117 0.006 0.000 0.992 5 I CA -0.709 60.590 61.300 -0.001 0.000 1.154 5 I CB 1.556 39.553 38.000 -0.007 0.000 1.315 5 I HN 0.477 nan 8.210 nan 0.000 0.448 6 K N 3.898 124.298 120.400 0.000 0.000 2.168 6 K HA 0.415 4.734 4.320 -0.002 0.000 0.258 6 K C 0.313 176.906 176.600 -0.011 0.000 1.010 6 K CA -0.386 55.902 56.287 0.002 0.000 0.929 6 K CB 1.306 33.806 32.500 -0.000 0.000 0.998 6 K HN 0.727 nan 8.250 nan 0.000 0.479 7 T N -2.723 111.821 114.554 -0.017 0.000 2.844 7 T HA 0.395 4.744 4.350 -0.002 0.000 0.274 7 T C 1.243 175.916 174.700 -0.046 0.000 0.991 7 T CA -0.383 61.694 62.100 -0.039 0.000 0.983 7 T CB 1.240 70.079 68.868 -0.050 0.000 1.310 7 T HN 0.458 nan 8.240 nan 0.000 0.596 8 A N -0.149 122.625 122.820 -0.076 0.000 2.019 8 A HA 0.245 4.564 4.320 -0.002 0.000 0.219 8 A C 1.120 178.675 177.584 -0.048 0.000 1.164 8 A CA 0.677 52.665 52.037 -0.082 0.000 0.644 8 A CB -0.967 17.947 19.000 -0.143 0.000 0.805 8 A HN 0.742 nan 8.150 nan 0.000 0.449 9 I N -0.281 120.273 120.570 -0.027 0.000 2.321 9 I HA 0.194 4.363 4.170 -0.002 0.000 0.291 9 I C -1.731 174.405 176.117 0.032 0.000 0.998 9 I CA -2.196 59.124 61.300 0.033 0.000 1.227 9 I CB 1.836 39.906 38.000 0.118 0.000 1.368 9 I HN -0.007 nan 8.210 nan 0.000 0.466 10 P HA -0.233 nan 4.420 nan 0.000 0.214 10 P C 0.774 178.100 177.300 0.044 0.000 1.164 10 P CA 1.544 64.669 63.100 0.042 0.000 0.942 10 P CB 0.157 31.888 31.700 0.052 0.000 0.791 11 D N -1.268 119.170 120.400 0.062 0.000 2.351 11 D HA -0.042 4.597 4.640 -0.002 0.000 0.216 11 D C 0.271 176.516 176.300 -0.091 0.000 0.968 11 D CA 0.674 54.696 54.000 0.035 0.000 0.899 11 D CB -0.277 40.566 40.800 0.072 0.000 0.907 11 D HN 0.081 nan 8.370 nan 0.000 0.514 12 V N 2.162 121.980 119.914 -0.160 0.000 2.385 12 V HA 0.222 4.341 4.120 -0.002 0.000 0.269 12 V C 0.307 176.386 176.094 -0.024 0.000 1.043 12 V CA -0.378 61.784 62.300 -0.231 0.000 0.906 12 V CB 1.223 32.873 31.823 -0.289 0.000 0.995 12 V HN -0.060 nan 8.190 nan 0.000 0.467 13 L N 5.996 127.282 121.223 0.105 0.000 2.346 13 L HA 0.644 4.983 4.340 -0.002 0.000 0.274 13 L C -0.489 176.459 176.870 0.131 0.000 1.007 13 L CA -0.617 54.307 54.840 0.139 0.000 0.818 13 L CB 2.308 44.492 42.059 0.209 0.000 1.284 13 L HN 0.419 nan 8.230 nan 0.000 0.424 14 I N 3.387 124.000 120.570 0.072 0.000 2.385 14 I HA 0.396 4.565 4.170 -0.002 0.000 0.294 14 I C -0.532 175.618 176.117 0.054 0.000 0.988 14 I CA -0.411 60.920 61.300 0.052 0.000 1.265 14 I CB 1.439 39.449 38.000 0.016 0.000 1.388 14 I HN 0.322 nan 8.210 nan 0.000 0.480 15 L N 6.396 127.651 121.223 0.053 0.000 2.365 15 L HA 0.541 4.880 4.340 -0.002 0.000 0.273 15 L C -0.614 176.249 176.870 -0.012 0.000 1.000 15 L CA -0.661 54.201 54.840 0.037 0.000 0.819 15 L CB 1.693 43.798 42.059 0.077 0.000 1.284 15 L HN 0.570 nan 8.230 nan 0.000 0.418 16 E N 3.471 123.646 120.200 -0.041 0.000 2.402 16 E HA 0.329 4.678 4.350 -0.002 0.000 0.244 16 E C -2.602 173.918 176.600 -0.134 0.000 0.945 16 E CA -1.801 54.544 56.400 -0.091 0.000 0.774 16 E CB 1.932 31.580 29.700 -0.087 0.000 1.296 16 E HN 0.289 nan 8.360 nan 0.000 0.414 17 P HA 0.083 nan 4.420 nan 0.000 0.274 17 P C -0.746 176.338 177.300 -0.361 0.000 1.231 17 P CA -0.426 62.529 63.100 -0.242 0.000 0.790 17 P CB 0.747 32.295 31.700 -0.252 0.000 0.951 18 K N 1.474 121.665 120.400 -0.348 0.000 2.292 18 K HA 0.419 4.738 4.320 -0.002 0.000 0.257 18 K C -0.425 175.889 176.600 -0.477 0.000 0.940 18 K CA -0.817 55.249 56.287 -0.368 0.000 0.811 18 K CB 1.659 33.997 32.500 -0.270 0.000 1.120 18 K HN 0.306 nan 8.250 nan 0.000 0.428 19 V N -0.472 119.140 119.914 -0.503 0.000 2.743 19 V HA 0.524 4.643 4.120 -0.002 0.000 0.301 19 V C -0.214 175.746 176.094 -0.223 0.000 1.057 19 V CA -0.782 61.261 62.300 -0.428 0.000 1.006 19 V CB 0.431 31.895 31.823 -0.599 0.000 1.024 19 V HN 0.445 nan 8.190 nan 0.000 0.473 20 F N 2.883 122.920 119.950 0.145 0.000 2.439 20 F HA 0.640 5.166 4.527 -0.001 0.000 0.356 20 F C 1.214 177.144 175.800 0.218 0.000 1.161 20 F CA 0.242 58.347 58.000 0.174 0.000 1.151 20 F CB 0.330 39.472 39.000 0.236 0.000 1.222 20 F HN 0.840 nan 8.300 nan 0.000 0.558 21 G N 2.620 111.595 108.800 0.291 0.000 2.356 21 G HA2 0.570 4.529 3.960 -0.002 0.000 0.322 21 G HA3 0.570 4.529 3.960 -0.002 0.000 0.322 21 G C -1.001 174.020 174.900 0.201 0.000 1.125 21 G CA -0.409 44.849 45.100 0.263 0.000 0.885 21 G HN 0.555 nan 8.290 nan 0.000 0.467 22 D N -0.337 120.171 120.400 0.180 0.000 3.158 22 D HA 0.228 4.867 4.640 -0.002 0.000 0.314 22 D C 0.768 177.122 176.300 0.090 0.000 1.308 22 D CA -0.547 53.524 54.000 0.118 0.000 1.001 22 D CB 0.286 41.148 40.800 0.104 0.000 1.389 22 D HN 0.194 nan 8.370 nan 0.000 0.595 23 E N -0.232 120.005 120.200 0.062 0.000 2.072 23 E HA -0.041 4.308 4.350 -0.002 0.000 0.190 23 E C 1.957 178.577 176.600 0.034 0.000 0.982 23 E CA 0.939 57.365 56.400 0.043 0.000 0.803 23 E CB -0.191 29.527 29.700 0.030 0.000 0.755 23 E HN 0.323 nan 8.360 nan 0.000 0.453 24 R N -0.129 120.391 120.500 0.034 0.000 2.083 24 R HA -0.069 4.270 4.340 -0.002 0.000 0.237 24 R C 1.740 178.040 176.300 -0.001 0.000 1.137 24 R CA 1.647 57.757 56.100 0.016 0.000 0.951 24 R CB -0.367 29.945 30.300 0.020 0.000 0.851 24 R HN 0.310 nan 8.270 nan 0.000 0.434 25 G N -2.084 106.730 108.800 0.024 0.000 2.307 25 G HA2 0.185 4.144 3.960 -0.002 0.000 0.077 25 G HA3 0.185 4.144 3.960 -0.002 0.000 0.077 25 G C -1.149 173.828 174.900 0.128 0.000 0.867 25 G CA -0.174 44.917 45.100 -0.015 0.000 1.246 25 G HN 0.216 nan 8.290 nan 0.000 0.489 26 F N -1.103 118.940 119.950 0.155 0.000 2.745 26 F HA 0.927 5.453 4.527 -0.002 0.000 0.316 26 F C -1.710 174.287 175.800 0.328 0.000 1.155 26 F CA -2.765 55.368 58.000 0.222 0.000 0.937 26 F CB 1.625 40.726 39.000 0.168 0.000 1.361 26 F HN 0.767 nan 8.300 nan 0.000 0.472 27 F N 2.468 122.867 119.950 0.749 0.000 2.615 27 F HA 0.738 5.264 4.527 -0.001 0.000 0.312 27 F C -2.157 174.039 175.800 0.660 0.000 1.119 27 F CA -1.493 56.866 58.000 0.598 0.000 0.979 27 F CB 1.912 41.113 39.000 0.335 0.000 1.266 27 F HN 0.738 nan 8.300 nan 0.000 0.444 28 F N 1.798 121.410 119.950 -0.563 0.000 2.678 28 F HA 0.567 5.093 4.527 -0.002 0.000 0.308 28 F C -1.695 173.818 175.800 -0.479 0.000 1.118 28 F CA -1.256 56.569 58.000 -0.290 0.000 0.959 28 F CB 1.135 39.995 39.000 -0.235 0.000 1.305 28 F HN 0.437 nan 8.300 nan 0.000 0.443 29 E N 1.344 121.483 120.200 -0.102 0.000 2.152 29 E HA 0.257 4.606 4.350 -0.002 0.000 0.285 29 E C 0.256 176.746 176.600 -0.183 0.000 1.043 29 E CA 0.100 56.403 56.400 -0.161 0.000 0.839 29 E CB 1.287 31.015 29.700 0.047 0.000 1.069 29 E HN 0.751 nan 8.360 nan 0.000 0.399 30 S N 3.317 118.781 115.700 -0.394 0.000 2.527 30 S HA -0.047 4.422 4.470 -0.002 0.000 0.222 30 S C 0.068 174.649 174.600 -0.032 0.000 0.985 30 S CA 0.152 58.225 58.200 -0.212 0.000 0.921 30 S CB 0.031 63.011 63.200 -0.367 0.000 0.772 30 S HN 0.570 nan 8.310 nan 0.000 0.529 31 Y N 0.910 121.093 120.300 -0.194 0.000 2.521 31 Y HA 0.546 5.095 4.550 -0.002 0.000 0.328 31 Y C -1.954 173.879 175.900 -0.111 0.000 1.151 31 Y CA -1.291 56.690 58.100 -0.199 0.000 1.054 31 Y CB 1.305 39.577 38.460 -0.313 0.000 1.338 31 Y HN 0.127 nan 8.280 nan 0.000 0.453 32 N N 5.025 123.142 118.700 -0.971 0.000 2.549 32 N HA 0.111 4.850 4.740 -0.002 0.000 0.290 32 N C 0.100 175.108 175.510 -0.837 0.000 1.122 32 N CA -0.224 52.462 53.050 -0.607 0.000 0.885 32 N CB 2.166 40.499 38.487 -0.257 0.000 1.455 32 N HN 0.970 nan 8.380 nan 0.000 0.521 33 Q N 2.547 122.017 119.800 -0.549 0.000 2.029 33 Q HA -0.248 4.091 4.340 -0.002 0.000 0.209 33 Q C 1.661 177.626 176.000 -0.057 0.000 0.999 33 Q CA 2.483 58.192 55.803 -0.156 0.000 0.857 33 Q CB -0.110 28.689 28.738 0.102 0.000 0.926 33 Q HN 0.770 nan 8.270 nan 0.000 0.415 34 Q N -1.155 118.611 119.800 -0.055 0.000 2.045 34 Q HA -0.197 4.142 4.340 -0.002 0.000 0.206 34 Q C 1.938 177.910 176.000 -0.046 0.000 0.991 34 Q CA 2.404 58.188 55.803 -0.030 0.000 0.851 34 Q CB -0.306 28.416 28.738 -0.026 0.000 0.911 34 Q HN 0.534 nan 8.270 nan 0.000 0.418 35 T N 0.371 114.879 114.554 -0.076 0.000 2.684 35 T HA -0.172 4.177 4.350 -0.002 0.000 0.267 35 T C 1.294 175.962 174.700 -0.054 0.000 1.036 35 T CA 1.397 63.457 62.100 -0.068 0.000 1.148 35 T CB -0.481 68.339 68.868 -0.080 0.000 0.863 35 T HN 0.336 nan 8.240 nan 0.000 0.436 36 F N 1.873 121.684 119.950 -0.231 0.000 2.171 36 F HA -0.048 4.478 4.527 -0.002 0.000 0.300 36 F C 2.295 178.018 175.800 -0.128 0.000 1.090 36 F CA 1.197 59.088 58.000 -0.182 0.000 1.293 36 F CB -0.245 38.671 39.000 -0.139 0.000 1.013 36 F HN 0.214 nan 8.300 nan 0.000 0.486 37 E N -0.092 120.084 120.200 -0.041 0.000 2.072 37 E HA -0.217 4.132 4.350 -0.002 0.000 0.191 37 E C 2.048 178.555 176.600 -0.154 0.000 0.985 37 E CA 1.552 57.891 56.400 -0.102 0.000 0.801 37 E CB -0.271 29.429 29.700 0.000 0.000 0.750 37 E HN 0.577 nan 8.360 nan 0.000 0.452 38 E N 0.727 120.858 120.200 -0.115 0.000 2.110 38 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 38 E C 2.147 178.661 176.600 -0.143 0.000 0.988 38 E CA 0.641 56.980 56.400 -0.100 0.000 0.804 38 E CB -0.092 29.567 29.700 -0.069 0.000 0.745 38 E HN 0.097 nan 8.360 nan 0.000 0.458 39 L N 0.978 122.077 121.223 -0.208 0.000 2.093 39 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 39 L C 1.874 178.555 176.870 -0.315 0.000 1.085 39 L CA 1.472 56.163 54.840 -0.248 0.000 0.755 39 L CB -0.011 41.875 42.059 -0.289 0.000 0.904 39 L HN 0.099 nan 8.230 nan 0.000 0.435 40 I N -0.535 119.763 120.570 -0.453 0.000 3.228 40 I HA 0.216 4.385 4.170 -0.002 0.000 0.279 40 I C 1.967 177.983 176.117 -0.168 0.000 1.221 40 I CA 1.094 62.166 61.300 -0.380 0.000 1.458 40 I CB -1.417 36.229 38.000 -0.590 0.000 1.105 40 I HN 0.457 nan 8.210 nan 0.000 0.445 41 G N 2.275 110.986 108.800 -0.147 0.000 2.176 41 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.253 41 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.253 41 G C 0.494 175.366 174.900 -0.047 0.000 0.979 41 G CA 0.433 45.488 45.100 -0.074 0.000 0.641 41 G HN 0.546 nan 8.290 nan 0.000 0.530 42 R N -0.631 119.835 120.500 -0.056 0.000 2.808 42 R HA 0.737 5.076 4.340 -0.002 0.000 0.272 42 R C -0.476 175.814 176.300 -0.018 0.000 0.995 42 R CA -1.156 54.934 56.100 -0.018 0.000 0.917 42 R CB 1.383 31.692 30.300 0.016 0.000 1.217 42 R HN 0.075 nan 8.270 nan 0.000 0.471 43 K N 0.927 121.329 120.400 0.005 0.000 2.326 43 K HA 0.272 4.591 4.320 -0.002 0.000 0.275 43 K C -0.819 175.791 176.600 0.017 0.000 1.018 43 K CA -0.267 56.030 56.287 0.017 0.000 0.962 43 K CB 1.481 33.993 32.500 0.020 0.000 0.953 43 K HN 0.378 nan 8.250 nan 0.000 0.475 44 V N 2.499 122.428 119.914 0.025 0.000 2.777 44 V HA 0.331 4.450 4.120 -0.002 0.000 0.306 44 V C -1.405 174.636 176.094 -0.087 0.000 1.112 44 V CA -0.346 61.926 62.300 -0.046 0.000 0.917 44 V CB 2.393 34.187 31.823 -0.048 0.000 1.018 44 V HN 0.790 nan 8.190 nan 0.000 0.426 45 T N 7.377 121.818 114.554 -0.189 0.000 2.792 45 T HA 0.622 4.971 4.350 -0.002 0.000 0.280 45 T C -0.878 173.630 174.700 -0.320 0.000 0.990 45 T CA 0.006 62.023 62.100 -0.138 0.000 0.960 45 T CB 0.962 69.800 68.868 -0.049 0.000 0.939 45 T HN 0.429 nan 8.240 nan 0.000 0.439 46 F N 2.320 122.218 119.950 -0.088 0.000 2.405 46 F HA 0.361 4.887 4.527 -0.002 0.000 0.355 46 F C 1.324 177.025 175.800 -0.165 0.000 1.121 46 F CA -0.858 57.047 58.000 -0.159 0.000 1.112 46 F CB 1.324 40.144 39.000 -0.299 0.000 1.126 46 F HN 0.429 nan 8.300 nan 0.000 0.481 47 V N -0.184 119.674 119.914 -0.094 0.000 3.643 47 V HA 0.273 4.392 4.120 -0.002 0.000 0.280 47 V C 0.023 176.019 176.094 -0.163 0.000 1.351 47 V CA 0.125 62.302 62.300 -0.204 0.000 1.073 47 V CB -0.151 31.303 31.823 -0.616 0.000 0.863 47 V HN 0.788 nan 8.190 nan 0.000 0.436 48 Q N 0.489 120.221 119.800 -0.113 0.000 2.284 48 Q HA 0.417 4.756 4.340 -0.002 0.000 0.269 48 Q C -2.050 173.884 176.000 -0.110 0.000 1.026 48 Q CA -0.546 55.219 55.803 -0.063 0.000 0.831 48 Q CB 2.478 31.192 28.738 -0.040 0.000 1.322 48 Q HN 0.442 nan 8.270 nan 0.000 0.419 49 D N 2.562 122.885 120.400 -0.129 0.000 2.278 49 D HA 0.439 5.078 4.640 -0.002 0.000 0.245 49 D C -0.829 175.336 176.300 -0.225 0.000 1.052 49 D CA -0.283 53.591 54.000 -0.210 0.000 0.834 49 D CB 1.275 41.977 40.800 -0.164 0.000 1.194 49 D HN 0.372 nan 8.370 nan 0.000 0.481 50 N N 0.675 119.142 118.700 -0.388 0.000 2.335 50 N HA 0.349 5.088 4.740 -0.002 0.000 0.304 50 N C -1.037 174.441 175.510 -0.053 0.000 1.135 50 N CA -0.484 52.397 53.050 -0.281 0.000 0.817 50 N CB 2.268 40.436 38.487 -0.532 0.000 1.294 50 N HN 0.473 nan 8.380 nan 0.000 0.497 51 H N -0.660 118.395 119.070 -0.024 0.000 2.934 51 H HA 0.407 4.962 4.556 -0.002 0.000 0.340 51 H C -1.185 174.223 175.328 0.133 0.000 1.008 51 H CA -0.514 55.569 56.048 0.058 0.000 1.317 51 H CB 0.967 30.734 29.762 0.009 0.000 1.670 51 H HN 0.671 nan 8.280 nan 0.000 0.516 52 S N 4.315 120.351 115.700 0.560 0.000 2.599 52 S HA 0.486 4.955 4.470 -0.002 0.000 0.287 52 S C -1.131 173.712 174.600 0.405 0.000 1.105 52 S CA -1.134 57.304 58.200 0.397 0.000 0.899 52 S CB 2.821 66.273 63.200 0.420 0.000 1.100 52 S HN 0.680 nan 8.310 nan 0.000 0.482 53 K N 0.688 121.255 120.400 0.279 0.000 2.378 53 K HA 0.701 5.020 4.320 -0.002 0.000 0.252 53 K C -1.423 175.325 176.600 0.247 0.000 0.931 53 K CA -0.399 56.053 56.287 0.275 0.000 0.794 53 K CB 1.868 34.497 32.500 0.215 0.000 1.181 53 K HN 0.757 nan 8.250 nan 0.000 0.425 54 S N 2.223 118.076 115.700 0.255 0.000 2.569 54 S HA 0.431 4.900 4.470 -0.002 0.000 0.280 54 S C -1.281 173.335 174.600 0.026 0.000 1.111 54 S CA -0.989 57.296 58.200 0.142 0.000 0.887 54 S CB 1.742 65.039 63.200 0.162 0.000 1.095 54 S HN 0.532 nan 8.310 nan 0.000 0.476 55 K N 1.088 121.390 120.400 -0.164 0.000 2.098 55 K HA 0.317 4.636 4.320 -0.002 0.000 0.257 55 K C 0.021 176.460 176.600 -0.269 0.000 0.999 55 K CA -0.770 55.241 56.287 -0.460 0.000 0.924 55 K CB 0.705 32.914 32.500 -0.486 0.000 1.028 55 K HN 0.466 nan 8.250 nan 0.000 0.466 56 K N 1.428 121.659 120.400 -0.281 0.000 2.550 56 K HA -0.217 4.102 4.320 -0.002 0.000 0.280 56 K C -0.240 176.258 176.600 -0.170 0.000 0.987 56 K CA 0.937 57.134 56.287 -0.149 0.000 1.048 56 K CB 0.030 32.459 32.500 -0.118 0.000 0.879 56 K HN 0.671 nan 8.250 nan 0.000 0.491 57 N N 0.340 118.950 118.700 -0.149 0.000 2.955 57 N HA -0.203 4.536 4.740 -0.002 0.000 0.230 57 N C -0.922 174.377 175.510 -0.351 0.000 0.891 57 N CA 1.012 53.900 53.050 -0.270 0.000 1.002 57 N CB -0.751 37.548 38.487 -0.313 0.000 1.063 57 N HN 0.247 nan 8.380 nan 0.000 0.601 58 V N 1.590 121.346 119.914 -0.263 0.000 2.521 58 V HA 0.178 4.297 4.120 -0.002 0.000 0.286 58 V C 0.579 176.457 176.094 -0.361 0.000 1.034 58 V CA 0.196 62.316 62.300 -0.300 0.000 1.045 58 V CB 0.984 32.682 31.823 -0.209 0.000 0.974 58 V HN 0.231 nan 8.190 nan 0.000 0.480 59 L N 6.693 127.615 121.223 -0.501 0.000 2.333 59 L HA 0.620 4.959 4.340 -0.002 0.000 0.280 59 L C -0.228 176.268 176.870 -0.624 0.000 1.004 59 L CA -0.791 53.692 54.840 -0.595 0.000 0.820 59 L CB 1.198 42.792 42.059 -0.776 0.000 1.247 59 L HN 0.492 nan 8.230 nan 0.000 0.416 60 R N 4.387 124.397 120.500 -0.817 0.000 2.230 60 R HA 0.321 4.660 4.340 -0.002 0.000 0.337 60 R C 0.423 176.325 176.300 -0.665 0.000 1.063 60 R CA -0.301 55.385 56.100 -0.690 0.000 0.935 60 R CB 0.740 30.535 30.300 -0.841 0.000 1.121 60 R HN 0.857 nan 8.270 nan 0.000 0.486 61 G N 2.340 110.839 108.800 -0.501 0.000 3.483 61 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.255 61 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.255 61 G C 0.115 174.652 174.900 -0.605 0.000 1.284 61 G CA -0.400 44.456 45.100 -0.406 0.000 0.913 61 G HN 0.550 nan 8.290 nan 0.000 0.633 62 L N 1.335 122.439 121.223 -0.199 0.000 2.315 62 L HA 0.282 4.621 4.340 -0.002 0.000 0.283 62 L C 0.455 177.378 176.870 0.088 0.000 1.089 62 L CA -0.075 54.734 54.840 -0.052 0.000 0.833 62 L CB 0.052 42.194 42.059 0.139 0.000 1.170 62 L HN 0.568 nan 8.230 nan 0.000 0.442 63 H N 3.482 122.684 119.070 0.220 0.000 2.670 63 H HA 0.759 5.314 4.556 -0.002 0.000 0.361 63 H C -0.787 174.785 175.328 0.406 0.000 1.169 63 H CA -0.711 55.475 56.048 0.230 0.000 1.198 63 H CB 2.307 32.158 29.762 0.149 0.000 1.700 63 H HN 0.498 nan 8.280 nan 0.000 0.542 64 F N -1.649 118.470 119.950 0.281 0.000 2.807 64 F HA 0.379 4.905 4.527 -0.002 0.000 0.316 64 F C -2.139 173.761 175.800 0.167 0.000 1.162 64 F CA -1.090 57.037 58.000 0.212 0.000 0.910 64 F CB 1.461 40.565 39.000 0.173 0.000 1.314 64 F HN 0.372 nan 8.300 nan 0.000 0.454 65 Q N 1.760 121.728 119.800 0.280 0.000 2.337 65 Q HA 0.512 4.851 4.340 -0.002 0.000 0.270 65 Q C -0.987 175.173 176.000 0.266 0.000 1.043 65 Q CA -1.097 54.783 55.803 0.128 0.000 0.794 65 Q CB 3.028 31.842 28.738 0.126 0.000 1.281 65 Q HN 0.630 nan 8.270 nan 0.000 0.446 66 R N 0.515 121.131 120.500 0.194 0.000 2.679 66 R HA 0.374 4.713 4.340 -0.002 0.000 0.269 66 R C 0.941 177.327 176.300 0.143 0.000 1.076 66 R CA 0.693 56.928 56.100 0.224 0.000 1.160 66 R CB 0.310 30.718 30.300 0.180 0.000 1.054 66 R HN 0.931 nan 8.270 nan 0.000 0.507 67 G N 1.634 110.510 108.800 0.126 0.000 2.661 67 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.327 67 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.327 67 G C 0.668 175.619 174.900 0.086 0.000 1.320 67 G CA 0.532 45.685 45.100 0.088 0.000 0.997 67 G HN 0.686 nan 8.290 nan 0.000 0.543 68 E N 1.384 121.626 120.200 0.070 0.000 2.331 68 E HA -0.089 4.260 4.350 -0.002 0.000 0.199 68 E C 2.010 178.659 176.600 0.081 0.000 1.008 68 E CA 1.118 57.559 56.400 0.069 0.000 0.843 68 E CB -0.280 29.454 29.700 0.057 0.000 0.761 68 E HN 0.534 nan 8.360 nan 0.000 0.507 69 N N 0.433 119.186 118.700 0.088 0.000 2.280 69 N HA 0.080 4.819 4.740 -0.002 0.000 0.192 69 N C 0.241 175.826 175.510 0.123 0.000 1.109 69 N CA 0.148 53.257 53.050 0.099 0.000 0.855 69 N CB 0.399 38.932 38.487 0.078 0.000 0.974 69 N HN -0.009 nan 8.380 nan 0.000 0.482 70 A N 1.189 124.090 122.820 0.135 0.000 2.565 70 A HA -0.004 4.315 4.320 -0.002 0.000 0.237 70 A C 0.267 177.942 177.584 0.153 0.000 1.053 70 A CA 0.481 52.618 52.037 0.167 0.000 0.755 70 A CB 0.184 19.278 19.000 0.156 0.000 0.980 70 A HN 0.248 nan 8.150 nan 0.000 0.506 71 Q N 0.935 120.844 119.800 0.182 0.000 2.322 71 Q HA 0.514 4.853 4.340 -0.002 0.000 0.265 71 Q C 0.282 176.378 176.000 0.161 0.000 0.985 71 Q CA -0.348 55.561 55.803 0.176 0.000 0.849 71 Q CB 2.103 30.978 28.738 0.229 0.000 1.274 71 Q HN 0.901 nan 8.270 nan 0.000 0.449 72 G N 2.312 111.201 108.800 0.147 0.000 2.395 72 G HA2 0.447 4.406 3.960 -0.002 0.000 0.283 72 G HA3 0.447 4.406 3.960 -0.002 0.000 0.283 72 G C -0.696 174.378 174.900 0.289 0.000 1.178 72 G CA -0.377 44.778 45.100 0.092 0.000 0.837 72 G HN 0.409 nan 8.290 nan 0.000 0.518 73 K N 0.921 121.435 120.400 0.190 0.000 2.443 73 K HA 0.363 4.682 4.320 -0.002 0.000 0.252 73 K C -1.484 175.346 176.600 0.384 0.000 0.933 73 K CA -0.852 55.639 56.287 0.339 0.000 0.792 73 K CB 2.613 35.170 32.500 0.094 0.000 1.185 73 K HN 0.289 nan 8.250 nan 0.000 0.425 74 L N 4.595 126.048 121.223 0.384 0.000 2.301 74 L HA 0.376 4.715 4.340 -0.002 0.000 0.278 74 L C -0.847 175.996 176.870 -0.045 0.000 1.022 74 L CA -0.631 54.304 54.840 0.158 0.000 0.854 74 L CB 1.229 43.113 42.059 -0.290 0.000 1.226 74 L HN 0.475 nan 8.230 nan 0.000 0.429 75 V N 3.943 123.809 119.914 -0.079 0.000 2.769 75 V HA 0.901 5.020 4.120 -0.002 0.000 0.312 75 V C -0.485 175.409 176.094 -0.334 0.000 1.058 75 V CA -0.611 61.528 62.300 -0.270 0.000 0.952 75 V CB 1.809 33.448 31.823 -0.306 0.000 1.019 75 V HN 0.974 nan 8.190 nan 0.000 0.445 76 R N 2.079 122.247 120.500 -0.553 0.000 2.752 76 R HA 0.725 5.064 4.340 -0.002 0.000 0.271 76 R C -1.794 174.205 176.300 -0.502 0.000 1.026 76 R CA -0.593 55.276 56.100 -0.385 0.000 0.901 76 R CB 1.308 31.475 30.300 -0.222 0.000 1.243 76 R HN 0.859 nan 8.270 nan 0.000 0.463 77 C N 1.310 120.462 119.300 -0.247 0.000 2.301 77 C HA 0.731 5.190 4.460 -0.002 0.000 0.323 77 C C 1.189 176.135 174.990 -0.074 0.000 1.265 77 C CA 0.113 59.044 59.018 -0.145 0.000 1.503 77 C CB 0.376 28.109 27.740 -0.012 0.000 2.195 77 C HN 0.904 nan 8.230 nan 0.000 0.477 78 A N 4.426 127.197 122.820 -0.082 0.000 2.132 78 A HA 0.422 4.741 4.320 -0.002 0.000 0.213 78 A C 0.422 178.027 177.584 0.034 0.000 1.154 78 A CA 0.700 52.718 52.037 -0.032 0.000 0.753 78 A CB 0.134 19.070 19.000 -0.106 0.000 0.826 78 A HN 0.828 nan 8.150 nan 0.000 0.469 79 V N -1.434 118.515 119.914 0.057 0.000 2.777 79 V HA 0.630 4.749 4.120 -0.002 0.000 0.306 79 V C 0.573 176.736 176.094 0.116 0.000 1.112 79 V CA -0.204 62.151 62.300 0.093 0.000 0.917 79 V CB 0.748 32.638 31.823 0.112 0.000 1.018 79 V HN 1.298 nan 8.190 nan 0.000 0.426 80 G N 3.868 112.735 108.800 0.112 0.000 2.525 80 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.248 80 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.248 80 G C -0.408 174.562 174.900 0.116 0.000 1.238 80 G CA 0.585 45.760 45.100 0.125 0.000 0.926 80 G HN 1.145 nan 8.290 nan 0.000 0.574 81 E N -1.366 118.917 120.200 0.138 0.000 2.352 81 E HA 0.553 4.902 4.350 -0.002 0.000 0.280 81 E C -0.616 176.102 176.600 0.196 0.000 0.930 81 E CA -0.414 56.073 56.400 0.146 0.000 0.765 81 E CB 2.183 31.961 29.700 0.131 0.000 1.219 81 E HN 1.662 nan 8.360 nan 0.000 0.434 82 V N 0.439 120.488 119.914 0.224 0.000 3.130 82 V HA 0.695 4.814 4.120 -0.002 0.000 0.310 82 V C -1.237 175.071 176.094 0.357 0.000 1.158 82 V CA -1.027 61.462 62.300 0.314 0.000 1.029 82 V CB 1.675 33.687 31.823 0.314 0.000 1.057 82 V HN 0.667 nan 8.190 nan 0.000 0.436 83 F N 2.238 122.354 119.950 0.276 0.000 2.361 83 F HA 0.729 5.255 4.527 -0.002 0.000 0.364 83 F C -0.278 175.694 175.800 0.287 0.000 1.117 83 F CA -0.425 57.713 58.000 0.230 0.000 1.071 83 F CB 0.889 40.016 39.000 0.211 0.000 1.188 83 F HN 0.867 nan 8.300 nan 0.000 0.464 84 D N 4.266 124.525 120.400 -0.234 0.000 2.163 84 D HA 0.630 5.269 4.640 -0.002 0.000 0.248 84 D C -1.419 174.674 176.300 -0.344 0.000 1.035 84 D CA -0.219 53.745 54.000 -0.060 0.000 0.872 84 D CB 1.719 42.615 40.800 0.160 0.000 1.183 84 D HN 0.333 nan 8.370 nan 0.000 0.445 85 V N 1.873 121.723 119.914 -0.105 0.000 2.709 85 V HA 0.786 4.905 4.120 -0.002 0.000 0.308 85 V C -0.507 175.661 176.094 0.124 0.000 1.062 85 V CA -0.888 61.343 62.300 -0.114 0.000 0.901 85 V CB 1.625 33.265 31.823 -0.304 0.000 1.003 85 V HN 0.738 nan 8.190 nan 0.000 0.425 86 A N 3.915 126.826 122.820 0.152 0.000 2.343 86 A HA 0.916 5.235 4.320 -0.002 0.000 0.316 86 A C -1.105 176.667 177.584 0.314 0.000 1.104 86 A CA -0.579 51.598 52.037 0.233 0.000 0.768 86 A CB 1.759 20.813 19.000 0.089 0.000 1.213 86 A HN 0.707 nan 8.150 nan 0.000 0.456 87 V N 2.517 122.635 119.914 0.340 0.000 2.487 87 V HA 0.281 4.400 4.120 -0.002 0.000 0.298 87 V C -0.625 175.485 176.094 0.027 0.000 1.028 87 V CA -0.729 61.695 62.300 0.207 0.000 0.860 87 V CB 1.851 33.723 31.823 0.082 0.000 0.991 87 V HN 0.953 nan 8.190 nan 0.000 0.427 88 D N 4.550 124.831 120.400 -0.199 0.000 2.343 88 D HA 0.224 4.863 4.640 -0.002 0.000 0.255 88 D C 0.579 176.618 176.300 -0.435 0.000 1.187 88 D CA -0.034 53.504 54.000 -0.771 0.000 0.875 88 D CB 1.093 41.611 40.800 -0.469 0.000 1.136 88 D HN 0.639 nan 8.370 nan 0.000 0.469 89 I N 0.561 120.894 120.570 -0.395 0.000 3.833 89 I HA 0.326 4.495 4.170 -0.002 0.000 0.328 89 I C -0.071 176.106 176.117 0.100 0.000 1.554 89 I CA -0.735 60.529 61.300 -0.060 0.000 1.116 89 I CB 0.246 38.079 38.000 -0.279 0.000 1.182 89 I HN -0.105 nan 8.210 nan 0.000 0.459 90 R N 2.018 122.524 120.500 0.009 0.000 2.210 90 R HA 0.304 4.643 4.340 -0.002 0.000 0.338 90 R C 0.700 176.866 176.300 -0.223 0.000 1.062 90 R CA -0.317 55.725 56.100 -0.096 0.000 0.902 90 R CB 1.128 31.353 30.300 -0.124 0.000 1.050 90 R HN 0.273 nan 8.270 nan 0.000 0.461 91 K N 1.651 121.748 120.400 -0.505 0.000 2.074 91 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 91 K C 0.873 177.146 176.600 -0.545 0.000 1.048 91 K CA 1.276 57.004 56.287 -0.932 0.000 0.926 91 K CB 0.216 32.353 32.500 -0.606 0.000 0.713 91 K HN 0.473 nan 8.250 nan 0.000 0.444 92 E N 0.793 120.826 120.200 -0.279 0.000 2.494 92 E HA 0.004 4.353 4.350 -0.002 0.000 0.193 92 E C 0.218 176.762 176.600 -0.094 0.000 1.074 92 E CA 0.119 56.423 56.400 -0.160 0.000 0.867 92 E CB 0.334 29.971 29.700 -0.105 0.000 0.924 92 E HN 0.031 nan 8.360 nan 0.000 0.502 93 S N 1.216 116.868 115.700 -0.079 0.000 2.562 93 S HA 0.205 4.674 4.470 -0.002 0.000 0.275 93 S C -1.769 172.852 174.600 0.036 0.000 1.281 93 S CA -1.545 56.650 58.200 -0.008 0.000 1.045 93 S CB 1.281 64.480 63.200 -0.003 0.000 0.962 93 S HN -0.208 nan 8.310 nan 0.000 0.503 94 P HA -0.021 nan 4.420 nan 0.000 0.222 94 P C 0.782 178.108 177.300 0.045 0.000 1.147 94 P CA 0.998 64.118 63.100 0.032 0.000 0.790 94 P CB 0.011 31.723 31.700 0.020 0.000 0.780 95 T N -5.314 109.269 114.554 0.048 0.000 3.176 95 T HA 0.183 4.532 4.350 -0.002 0.000 0.263 95 T C 0.204 174.922 174.700 0.030 0.000 1.021 95 T CA -0.630 61.489 62.100 0.030 0.000 0.905 95 T CB -1.058 67.826 68.868 0.027 0.000 1.057 95 T HN -0.162 nan 8.240 nan 0.000 0.558 96 F N 3.015 122.912 119.950 -0.088 0.000 2.623 96 F HA 0.375 4.901 4.527 -0.002 0.000 0.383 96 F C 1.499 177.255 175.800 -0.072 0.000 1.077 96 F CA 1.021 58.954 58.000 -0.112 0.000 1.268 96 F CB -0.251 38.691 39.000 -0.097 0.000 1.053 96 F HN 0.453 nan 8.300 nan 0.000 0.571 97 G N 3.747 112.062 108.800 -0.808 0.000 2.234 97 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.260 97 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.260 97 G C 0.336 175.116 174.900 -0.201 0.000 0.987 97 G CA 0.278 45.004 45.100 -0.623 0.000 0.625 97 G HN 0.746 nan 8.290 nan 0.000 0.532 98 Q N -0.002 119.724 119.800 -0.124 0.000 2.306 98 Q HA 0.517 4.856 4.340 -0.002 0.000 0.241 98 Q C 0.427 176.464 176.000 0.062 0.000 0.948 98 Q CA -0.076 55.701 55.803 -0.043 0.000 0.886 98 Q CB 0.825 29.512 28.738 -0.085 0.000 1.227 98 Q HN 0.649 nan 8.270 nan 0.000 0.457 99 W N -0.015 121.252 121.300 -0.056 0.000 2.975 99 W HA 0.726 5.385 4.660 -0.002 0.000 0.342 99 W C -1.823 174.673 176.519 -0.037 0.000 1.168 99 W CA -1.048 56.272 57.345 -0.041 0.000 1.141 99 W CB 0.402 29.808 29.460 -0.091 0.000 1.445 99 W HN 0.269 nan 8.180 nan 0.000 0.560 100 V N 1.570 121.591 119.914 0.179 0.000 2.577 100 V HA 0.709 4.828 4.120 -0.002 0.000 0.303 100 V C 0.041 176.235 176.094 0.165 0.000 1.042 100 V CA -0.524 61.773 62.300 -0.006 0.000 0.872 100 V CB 1.512 33.312 31.823 -0.039 0.000 0.998 100 V HN 0.818 nan 8.190 nan 0.000 0.423 101 G N 3.178 112.080 108.800 0.170 0.000 2.530 101 G HA2 0.701 4.660 3.960 -0.002 0.000 0.316 101 G HA3 0.701 4.660 3.960 -0.002 0.000 0.316 101 G C -1.435 173.348 174.900 -0.195 0.000 1.298 101 G CA -0.522 44.499 45.100 -0.131 0.000 0.948 101 G HN 0.580 nan 8.290 nan 0.000 0.486 102 V N 2.311 121.977 119.914 -0.414 0.000 2.841 102 V HA 0.389 4.508 4.120 -0.002 0.000 0.310 102 V C -0.736 175.314 176.094 -0.074 0.000 1.090 102 V CA -1.409 60.818 62.300 -0.122 0.000 0.930 102 V CB 2.221 34.009 31.823 -0.059 0.000 1.014 102 V HN 0.707 nan 8.190 nan 0.000 0.425 103 N N 4.032 122.802 118.700 0.116 0.000 2.430 103 N HA 0.485 5.224 4.740 -0.002 0.000 0.265 103 N C -1.056 174.510 175.510 0.094 0.000 1.100 103 N CA -0.072 53.084 53.050 0.177 0.000 0.961 103 N CB 1.496 40.103 38.487 0.200 0.000 1.075 103 N HN 0.500 nan 8.380 nan 0.000 0.478 104 L N 1.661 122.943 121.223 0.098 0.000 2.333 104 L HA 0.445 4.784 4.340 -0.002 0.000 0.280 104 L C 0.259 177.168 176.870 0.065 0.000 1.004 104 L CA -0.600 54.273 54.840 0.054 0.000 0.820 104 L CB 1.590 43.673 42.059 0.041 0.000 1.247 104 L HN 0.501 nan 8.230 nan 0.000 0.416 105 S N 1.063 116.781 115.700 0.031 0.000 2.627 105 S HA 0.668 5.137 4.470 -0.002 0.000 0.283 105 S C 0.500 175.105 174.600 0.009 0.000 1.127 105 S CA -0.138 58.085 58.200 0.039 0.000 0.863 105 S CB 1.928 65.156 63.200 0.047 0.000 1.121 105 S HN 0.610 nan 8.310 nan 0.000 0.479 106 A N 0.530 123.368 122.820 0.031 0.000 1.969 106 A HA -0.017 4.302 4.320 -0.002 0.000 0.218 106 A C 1.975 179.563 177.584 0.008 0.000 1.169 106 A CA 2.017 54.074 52.037 0.034 0.000 0.635 106 A CB -1.090 17.952 19.000 0.069 0.000 0.810 106 A HN 0.935 nan 8.150 nan 0.000 0.445 107 E N 1.528 121.732 120.200 0.007 0.000 2.015 107 E HA -0.201 4.148 4.350 -0.002 0.000 0.191 107 E C 1.711 178.263 176.600 -0.081 0.000 0.991 107 E CA 1.841 58.230 56.400 -0.019 0.000 0.802 107 E CB -0.392 29.311 29.700 0.006 0.000 0.759 107 E HN 0.750 nan 8.360 nan 0.000 0.447 108 N N 0.366 119.025 118.700 -0.067 0.000 2.457 108 N HA -0.121 4.618 4.740 -0.002 0.000 0.180 108 N C -0.021 175.393 175.510 -0.159 0.000 1.050 108 N CA 0.975 53.966 53.050 -0.099 0.000 0.906 108 N CB -0.096 38.359 38.487 -0.053 0.000 0.968 108 N HN 0.163 nan 8.380 nan 0.000 0.445 109 K N -1.090 119.215 120.400 -0.159 0.000 3.193 109 K HA -0.239 4.080 4.320 -0.002 0.000 0.294 109 K C -0.624 175.888 176.600 -0.147 0.000 1.185 109 K CA 0.593 56.758 56.287 -0.205 0.000 0.866 109 K CB -1.282 30.945 32.500 -0.455 0.000 1.227 109 K HN 0.422 nan 8.250 nan 0.000 0.467 110 R N 1.219 121.661 120.500 -0.096 0.000 2.641 110 R HA 0.173 4.512 4.340 -0.002 0.000 0.269 110 R C 0.258 176.526 176.300 -0.053 0.000 1.074 110 R CA 0.305 56.367 56.100 -0.064 0.000 1.133 110 R CB 0.473 30.751 30.300 -0.036 0.000 1.029 110 R HN 0.184 nan 8.270 nan 0.000 0.488 111 Q N 1.199 120.981 119.800 -0.030 0.000 2.413 111 Q HA 0.480 4.819 4.340 -0.002 0.000 0.276 111 Q C -1.453 174.561 176.000 0.023 0.000 1.099 111 Q CA -1.120 54.667 55.803 -0.027 0.000 0.814 111 Q CB 2.495 31.224 28.738 -0.016 0.000 1.379 111 Q HN 0.210 nan 8.270 nan 0.000 0.436 112 L N 1.646 122.888 121.223 0.031 0.000 2.381 112 L HA 0.478 4.817 4.340 -0.002 0.000 0.274 112 L C -1.792 175.171 176.870 0.155 0.000 0.988 112 L CA -0.250 54.632 54.840 0.069 0.000 0.824 112 L CB 1.441 43.513 42.059 0.022 0.000 1.263 112 L HN 0.762 nan 8.230 nan 0.000 0.410 113 W N 8.326 129.635 121.300 0.015 0.000 2.314 113 W HA 0.562 5.221 4.660 -0.001 0.000 0.310 113 W C -1.636 174.861 176.519 -0.037 0.000 1.075 113 W CA -0.907 56.486 57.345 0.080 0.000 1.253 113 W CB 1.132 30.744 29.460 0.254 0.000 1.238 113 W HN 0.422 nan 8.180 nan 0.000 0.440 114 I N 9.327 129.530 120.570 -0.610 0.000 2.390 114 I HA 0.232 4.401 4.170 -0.002 0.000 0.283 114 I C -2.059 173.356 176.117 -1.170 0.000 1.016 114 I CA -2.279 58.510 61.300 -0.852 0.000 1.151 114 I CB 1.485 39.246 38.000 -0.398 0.000 1.293 114 I HN 0.129 nan 8.210 nan 0.000 0.458 115 P HA 0.098 nan 4.420 nan 0.000 0.274 115 P C -0.607 176.592 177.300 -0.169 0.000 1.260 115 P CA -0.407 62.186 63.100 -0.846 0.000 0.793 115 P CB 0.522 31.957 31.700 -0.442 0.000 1.048 116 E N -0.115 120.091 120.200 0.011 0.000 2.413 116 E HA 0.368 4.717 4.350 -0.002 0.000 0.263 116 E C 1.247 177.974 176.600 0.212 0.000 1.015 116 E CA 1.469 57.947 56.400 0.129 0.000 0.916 116 E CB -0.503 29.270 29.700 0.121 0.000 0.947 116 E HN 0.727 nan 8.360 nan 0.000 0.440 117 G N 1.203 110.112 108.800 0.182 0.000 2.184 117 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.206 117 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.206 117 G C -0.362 174.446 174.900 -0.153 0.000 0.995 117 G CA -0.623 44.502 45.100 0.041 0.000 0.651 117 G HN 0.292 nan 8.290 nan 0.000 0.511 118 F N 0.826 120.766 119.950 -0.017 0.000 2.579 118 F HA 0.844 5.370 4.527 -0.002 0.000 0.324 118 F C 0.497 176.328 175.800 0.052 0.000 1.058 118 F CA -0.526 57.467 58.000 -0.012 0.000 0.944 118 F CB 2.054 41.034 39.000 -0.033 0.000 1.245 118 F HN 0.292 nan 8.300 nan 0.000 0.477 119 A N 0.935 123.887 122.820 0.221 0.000 2.325 119 A HA 0.541 4.860 4.320 -0.002 0.000 0.333 119 A C -1.274 176.511 177.584 0.336 0.000 1.155 119 A CA -0.378 51.826 52.037 0.279 0.000 0.814 119 A CB 0.726 19.831 19.000 0.175 0.000 1.206 119 A HN 0.887 nan 8.150 nan 0.000 0.482 120 H N 0.439 119.640 119.070 0.219 0.000 2.622 120 H HA 0.686 5.241 4.556 -0.002 0.000 0.363 120 H C -0.323 175.062 175.328 0.094 0.000 1.151 120 H CA -0.040 56.099 56.048 0.152 0.000 1.184 120 H CB 2.069 31.908 29.762 0.128 0.000 1.643 120 H HN 0.973 nan 8.280 nan 0.000 0.531 121 G N 2.330 110.755 108.800 -0.625 0.000 2.646 121 G HA2 0.471 4.430 3.960 -0.002 0.000 0.291 121 G HA3 0.471 4.430 3.960 -0.002 0.000 0.291 121 G C -2.048 172.713 174.900 -0.232 0.000 1.445 121 G CA -0.601 44.219 45.100 -0.467 0.000 0.814 121 G HN 0.602 nan 8.290 nan 0.000 0.495 122 F N -1.278 118.553 119.950 -0.198 0.000 2.719 122 F HA 0.783 5.309 4.527 -0.001 0.000 0.309 122 F C -1.562 174.287 175.800 0.081 0.000 1.138 122 F CA -1.389 56.614 58.000 0.005 0.000 0.943 122 F CB 1.285 40.156 39.000 -0.216 0.000 1.304 122 F HN 0.509 nan 8.300 nan 0.000 0.445 123 V N 0.994 121.186 119.914 0.463 0.000 2.680 123 V HA 0.578 4.697 4.120 -0.002 0.000 0.309 123 V C -0.373 175.946 176.094 0.375 0.000 1.052 123 V CA -0.789 61.676 62.300 0.275 0.000 0.908 123 V CB 2.000 34.092 31.823 0.448 0.000 1.001 123 V HN 0.935 nan 8.190 nan 0.000 0.431 124 T N 5.129 119.812 114.554 0.215 0.000 2.761 124 T HA 0.413 4.762 4.350 -0.002 0.000 0.296 124 T C 1.040 175.833 174.700 0.156 0.000 0.934 124 T CA -0.068 62.160 62.100 0.214 0.000 1.091 124 T CB 0.671 69.616 68.868 0.129 0.000 0.896 124 T HN 0.471 nan 8.240 nan 0.000 0.515 125 L N 2.131 123.465 121.223 0.186 0.000 2.408 125 L HA 0.130 4.469 4.340 -0.002 0.000 0.215 125 L C 1.697 178.630 176.870 0.105 0.000 1.081 125 L CA 0.010 54.941 54.840 0.152 0.000 0.840 125 L CB -0.091 42.077 42.059 0.181 0.000 1.002 125 L HN 0.592 nan 8.230 nan 0.000 0.468 126 S N -1.155 114.613 115.700 0.113 0.000 2.686 126 S HA 0.071 4.540 4.470 -0.002 0.000 0.270 126 S C 0.965 175.609 174.600 0.074 0.000 1.194 126 S CA -0.577 57.684 58.200 0.102 0.000 0.990 126 S CB 1.477 64.754 63.200 0.128 0.000 1.029 126 S HN 0.190 nan 8.310 nan 0.000 0.560 127 E N -0.420 119.839 120.200 0.098 0.000 2.070 127 E HA -0.157 4.192 4.350 -0.002 0.000 0.197 127 E C -0.718 175.866 176.600 -0.027 0.000 1.004 127 E CA 1.311 57.760 56.400 0.081 0.000 0.805 127 E CB 0.025 29.863 29.700 0.229 0.000 0.744 127 E HN 0.666 nan 8.360 nan 0.000 0.451 128 Y N -1.972 118.367 120.300 0.066 0.000 2.544 128 Y HA 0.583 5.132 4.550 -0.002 0.000 0.342 128 Y C -0.584 175.380 175.900 0.107 0.000 1.062 128 Y CA -0.637 57.512 58.100 0.081 0.000 1.023 128 Y CB 2.284 40.787 38.460 0.072 0.000 1.308 128 Y HN -0.010 nan 8.280 nan 0.000 0.457 129 A N 1.689 124.682 122.820 0.288 0.000 2.449 129 A HA 0.766 5.085 4.320 -0.002 0.000 0.302 129 A C -1.384 176.363 177.584 0.273 0.000 1.048 129 A CA -0.843 51.343 52.037 0.249 0.000 0.708 129 A CB 1.396 20.538 19.000 0.236 0.000 1.274 129 A HN 0.731 nan 8.150 nan 0.000 0.410 130 E N 1.132 121.471 120.200 0.232 0.000 2.129 130 E HA 0.383 4.732 4.350 -0.002 0.000 0.268 130 E C -1.799 174.905 176.600 0.174 0.000 0.900 130 E CA -0.215 56.339 56.400 0.257 0.000 0.755 130 E CB 1.868 31.727 29.700 0.264 0.000 1.117 130 E HN 0.509 nan 8.360 nan 0.000 0.410 131 F N 4.390 124.364 119.950 0.040 0.000 2.420 131 F HA 0.413 4.939 4.527 -0.001 0.000 0.342 131 F C -1.004 174.792 175.800 -0.007 0.000 1.113 131 F CA -0.582 57.368 58.000 -0.083 0.000 1.059 131 F CB 0.549 39.389 39.000 -0.267 0.000 1.128 131 F HN 0.282 nan 8.300 nan 0.000 0.475 132 L N 7.264 128.220 121.223 -0.446 0.000 2.362 132 L HA 0.565 4.904 4.340 -0.002 0.000 0.271 132 L C -1.352 175.345 176.870 -0.288 0.000 1.002 132 L CA -1.198 53.466 54.840 -0.294 0.000 0.818 132 L CB 1.887 43.731 42.059 -0.358 0.000 1.298 132 L HN 0.688 nan 8.230 nan 0.000 0.420 133 Y N 0.060 120.202 120.300 -0.263 0.000 2.656 133 Y HA 0.651 5.200 4.550 -0.002 0.000 0.334 133 Y C -1.665 174.136 175.900 -0.164 0.000 1.179 133 Y CA -1.527 56.428 58.100 -0.242 0.000 1.050 133 Y CB 1.442 39.827 38.460 -0.125 0.000 1.308 133 Y HN 0.377 nan 8.280 nan 0.000 0.456 134 K N 1.787 122.114 120.400 -0.121 0.000 2.270 134 K HA 0.895 5.214 4.320 -0.002 0.000 0.255 134 K C -1.181 175.575 176.600 0.260 0.000 0.936 134 K CA -1.006 55.163 56.287 -0.196 0.000 0.809 134 K CB 2.339 34.376 32.500 -0.772 0.000 1.131 134 K HN 0.885 nan 8.250 nan 0.000 0.427 135 A N 0.718 123.712 122.820 0.290 0.000 2.350 135 A HA 0.357 4.676 4.320 -0.002 0.000 0.324 135 A C 0.792 178.504 177.584 0.212 0.000 1.118 135 A CA -0.695 51.550 52.037 0.348 0.000 0.783 135 A CB 0.936 20.084 19.000 0.247 0.000 1.236 135 A HN 0.834 nan 8.150 nan 0.000 0.457 136 T N -0.762 113.838 114.554 0.076 0.000 3.085 136 T HA 0.075 4.424 4.350 -0.002 0.000 0.263 136 T C 0.579 175.204 174.700 -0.125 0.000 1.127 136 T CA 0.778 62.780 62.100 -0.164 0.000 1.103 136 T CB -0.247 68.529 68.868 -0.154 0.000 0.921 136 T HN 0.499 nan 8.240 nan 0.000 0.510 137 N N -0.479 118.183 118.700 -0.065 0.000 2.416 137 N HA 0.343 5.082 4.740 -0.002 0.000 0.276 137 N C -1.717 173.742 175.510 -0.086 0.000 1.261 137 N CA -0.828 52.163 53.050 -0.099 0.000 0.790 137 N CB 1.612 40.125 38.487 0.043 0.000 1.554 137 N HN 0.107 nan 8.380 nan 0.000 0.481 138 Y N 0.726 121.091 120.300 0.109 0.000 2.379 138 Y HA 0.085 4.634 4.550 -0.002 0.000 0.337 138 Y C 0.590 176.592 175.900 0.170 0.000 1.238 138 Y CA 0.060 58.239 58.100 0.131 0.000 1.405 138 Y CB 0.183 38.701 38.460 0.096 0.000 1.310 138 Y HN 0.356 nan 8.280 nan 0.000 0.569 139 Y N 2.004 122.448 120.300 0.238 0.000 2.717 139 Y HA 0.174 4.723 4.550 -0.002 0.000 0.330 139 Y C 0.088 176.065 175.900 0.128 0.000 1.217 139 Y CA 0.014 58.208 58.100 0.157 0.000 1.506 139 Y CB 0.396 38.935 38.460 0.132 0.000 1.268 139 Y HN 0.458 nan 8.280 nan 0.000 0.561 140 S N 7.899 123.415 115.700 -0.307 0.000 2.620 140 S HA 0.395 4.864 4.470 -0.002 0.000 0.244 140 S C -2.080 172.249 174.600 -0.451 0.000 1.192 140 S CA -1.307 56.673 58.200 -0.366 0.000 1.148 140 S CB 1.143 64.280 63.200 -0.105 0.000 1.106 140 S HN 0.572 nan 8.310 nan 0.000 0.474 141 P HA -0.166 nan 4.420 nan 0.000 0.216 141 P C 1.697 178.882 177.300 -0.193 0.000 1.153 141 P CA 1.693 64.568 63.100 -0.375 0.000 0.858 141 P CB 0.035 31.555 31.700 -0.300 0.000 0.789 142 S N -1.992 113.612 115.700 -0.159 0.000 2.442 142 S HA -0.068 4.401 4.470 -0.002 0.000 0.236 142 S C 1.774 176.325 174.600 -0.082 0.000 1.007 142 S CA 1.429 59.572 58.200 -0.096 0.000 0.965 142 S CB -1.137 62.020 63.200 -0.072 0.000 0.773 142 S HN 0.034 nan 8.310 nan 0.000 0.504 143 S N 1.026 116.668 115.700 -0.096 0.000 2.535 143 S HA 0.188 4.657 4.470 -0.002 0.000 0.214 143 S C 0.309 174.835 174.600 -0.123 0.000 0.980 143 S CA -0.349 57.809 58.200 -0.070 0.000 0.907 143 S CB -0.030 63.152 63.200 -0.030 0.000 0.790 143 S HN 0.618 nan 8.310 nan 0.000 0.510 144 E N 1.230 121.338 120.200 -0.154 0.000 2.437 144 E HA 0.340 4.689 4.350 -0.002 0.000 0.263 144 E C 0.286 176.674 176.600 -0.353 0.000 1.030 144 E CA 0.020 56.286 56.400 -0.224 0.000 0.934 144 E CB 0.458 30.063 29.700 -0.159 0.000 0.943 144 E HN 0.358 nan 8.360 nan 0.000 0.444 145 G N 0.538 108.939 108.800 -0.665 0.000 2.696 145 G HA2 0.517 4.476 3.960 -0.002 0.000 0.295 145 G HA3 0.517 4.476 3.960 -0.002 0.000 0.295 145 G C -1.162 173.380 174.900 -0.596 0.000 1.398 145 G CA -0.471 44.098 45.100 -0.886 0.000 0.920 145 G HN 0.484 nan 8.290 nan 0.000 0.492 146 S N -0.562 115.113 115.700 -0.042 0.000 2.607 146 S HA 0.844 5.313 4.470 -0.002 0.000 0.273 146 S C -1.121 173.663 174.600 0.306 0.000 1.148 146 S CA -0.837 57.504 58.200 0.234 0.000 0.833 146 S CB 1.866 65.198 63.200 0.219 0.000 1.130 146 S HN 0.731 nan 8.310 nan 0.000 0.470 147 I N 1.292 122.023 120.570 0.268 0.000 2.656 147 I HA 0.340 4.509 4.170 -0.002 0.000 0.292 147 I C -1.164 175.033 176.117 0.132 0.000 1.144 147 I CA -1.012 60.399 61.300 0.186 0.000 1.038 147 I CB 2.000 40.104 38.000 0.172 0.000 1.244 147 I HN 0.627 nan 8.210 nan 0.000 0.420 148 L N 7.119 128.389 121.223 0.078 0.000 2.540 148 L HA -0.008 4.331 4.340 -0.002 0.000 0.276 148 L C 1.218 178.089 176.870 0.001 0.000 1.212 148 L CA 0.330 55.198 54.840 0.047 0.000 0.893 148 L CB 0.200 42.228 42.059 -0.053 0.000 1.138 148 L HN 0.770 nan 8.230 nan 0.000 0.491 149 W N 4.313 125.586 121.300 -0.046 0.000 2.305 149 W HA -0.271 4.388 4.660 -0.002 0.000 0.308 149 W C 1.032 177.621 176.519 0.117 0.000 1.226 149 W CA 1.482 58.811 57.345 -0.026 0.000 1.253 149 W CB -1.200 28.033 29.460 -0.379 0.000 1.146 149 W HN 0.827 nan 8.180 nan 0.000 0.507 150 N N 1.269 119.224 118.700 -1.243 0.000 2.327 150 N HA -0.053 4.686 4.740 -0.002 0.000 0.231 150 N C -0.196 175.016 175.510 -0.495 0.000 1.130 150 N CA 0.120 52.556 53.050 -1.023 0.000 0.845 150 N CB -0.902 36.497 38.487 -1.813 0.000 1.073 150 N HN 0.069 nan 8.380 nan 0.000 0.496 151 D N 1.462 121.682 120.400 -0.300 0.000 2.487 151 D HA -0.118 4.521 4.640 -0.002 0.000 0.243 151 D C 0.763 176.974 176.300 -0.148 0.000 1.154 151 D CA 0.183 54.075 54.000 -0.181 0.000 0.876 151 D CB 1.114 41.852 40.800 -0.103 0.000 1.161 151 D HN 0.201 nan 8.370 nan 0.000 0.478 152 E N 3.784 123.909 120.200 -0.124 0.000 2.150 152 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 152 E C 1.558 178.121 176.600 -0.061 0.000 0.985 152 E CA 0.959 57.305 56.400 -0.090 0.000 0.814 152 E CB -0.099 29.557 29.700 -0.074 0.000 0.752 152 E HN 0.619 nan 8.360 nan 0.000 0.466 153 A N 0.876 123.661 122.820 -0.060 0.000 1.972 153 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 153 A C 2.278 179.829 177.584 -0.056 0.000 1.169 153 A CA 1.290 53.296 52.037 -0.052 0.000 0.635 153 A CB -0.397 18.567 19.000 -0.058 0.000 0.810 153 A HN 0.315 nan 8.150 nan 0.000 0.446 154 I N -1.489 119.041 120.570 -0.066 0.000 2.628 154 I HA 0.124 4.293 4.170 -0.002 0.000 0.255 154 I C 1.661 177.781 176.117 0.005 0.000 1.119 154 I CA 0.721 62.003 61.300 -0.030 0.000 1.448 154 I CB -0.415 37.541 38.000 -0.073 0.000 1.133 154 I HN 0.428 nan 8.210 nan 0.000 0.438 155 G N 2.991 111.738 108.800 -0.089 0.000 2.338 155 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.296 155 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.296 155 G C 0.134 174.846 174.900 -0.312 0.000 1.040 155 G CA -0.154 44.885 45.100 -0.102 0.000 1.004 155 G HN 0.340 nan 8.290 nan 0.000 0.509 156 I N -0.284 119.867 120.570 -0.699 0.000 2.752 156 I HA 0.089 4.258 4.170 -0.002 0.000 0.287 156 I C 0.929 176.444 176.117 -1.004 0.000 1.188 156 I CA 0.498 60.855 61.300 -1.571 0.000 1.427 156 I CB 0.562 37.684 38.000 -1.464 0.000 1.365 156 I HN 0.235 nan 8.210 nan 0.000 0.585 157 E N 5.845 125.391 120.200 -1.091 0.000 1.986 157 E HA 0.142 4.491 4.350 -0.002 0.000 0.264 157 E C -1.397 174.823 176.600 -0.633 0.000 1.023 157 E CA -0.420 55.700 56.400 -0.466 0.000 0.834 157 E CB 0.456 30.114 29.700 -0.070 0.000 1.111 157 E HN 0.338 nan 8.360 nan 0.000 0.417 158 W N 3.191 124.159 121.300 -0.554 0.000 2.266 158 W HA 0.197 4.856 4.660 -0.002 0.000 0.317 158 W C -1.459 174.475 176.519 -0.975 0.000 1.310 158 W CA -1.884 54.937 57.345 -0.874 0.000 1.207 158 W CB 0.102 28.851 29.460 -1.185 0.000 1.199 158 W HN 0.483 nan 8.180 nan 0.000 0.544 159 P HA -0.168 nan 4.420 nan 0.000 0.229 159 P C -0.268 176.900 177.300 -0.220 0.000 1.150 159 P CA 1.067 63.877 63.100 -0.482 0.000 0.765 159 P CB -0.165 31.246 31.700 -0.482 0.000 0.783 160 F N -2.097 117.851 119.950 -0.003 0.000 2.461 160 F HA 0.593 5.119 4.527 -0.002 0.000 0.332 160 F C 1.385 177.194 175.800 0.014 0.000 1.073 160 F CA -1.166 56.831 58.000 -0.005 0.000 1.017 160 F CB -0.052 38.927 39.000 -0.034 0.000 1.301 160 F HN -0.323 nan 8.300 nan 0.000 0.492 161 S N -1.084 114.838 115.700 0.369 0.000 2.748 161 S HA 0.187 4.656 4.470 -0.002 0.000 0.241 161 S C 0.483 175.215 174.600 0.221 0.000 1.064 161 S CA -0.232 58.111 58.200 0.239 0.000 0.892 161 S CB -0.764 62.505 63.200 0.115 0.000 0.810 161 S HN 0.726 nan 8.310 nan 0.000 0.555 162 Q N 0.945 120.800 119.800 0.093 0.000 2.726 162 Q HA 0.289 4.628 4.340 -0.002 0.000 0.242 162 Q C -0.461 175.461 176.000 -0.130 0.000 1.130 162 Q CA 0.178 55.959 55.803 -0.038 0.000 1.031 162 Q CB 0.158 28.822 28.738 -0.123 0.000 1.326 162 Q HN 0.412 nan 8.270 nan 0.000 0.572 163 L N 1.551 122.665 121.223 -0.182 0.000 2.371 163 L HA 0.322 4.661 4.340 -0.002 0.000 0.272 163 L C -2.051 174.470 176.870 -0.583 0.000 1.124 163 L CA -2.114 52.566 54.840 -0.268 0.000 0.816 163 L CB 0.511 42.491 42.059 -0.132 0.000 1.129 163 L HN 0.375 nan 8.230 nan 0.000 0.448 164 P HA 0.054 nan 4.420 nan 0.000 0.272 164 P C -0.938 175.943 177.300 -0.698 0.000 1.223 164 P CA -0.443 61.998 63.100 -1.099 0.000 0.784 164 P CB 0.537 31.270 31.700 -1.611 0.000 0.923 165 E N 2.506 122.366 120.200 -0.566 0.000 2.152 165 E HA 0.288 4.637 4.350 -0.002 0.000 0.285 165 E C -1.058 175.300 176.600 -0.404 0.000 1.043 165 E CA -0.317 55.849 56.400 -0.390 0.000 0.839 165 E CB 0.021 29.540 29.700 -0.303 0.000 1.069 165 E HN 0.324 nan 8.360 nan 0.000 0.399 166 L N 2.969 123.988 121.223 -0.339 0.000 2.319 166 L HA 0.424 4.763 4.340 -0.002 0.000 0.267 166 L C 0.388 177.149 176.870 -0.181 0.000 1.011 166 L CA -1.113 53.548 54.840 -0.298 0.000 0.818 166 L CB 1.911 43.788 42.059 -0.302 0.000 1.316 166 L HN 0.587 nan 8.230 nan 0.000 0.432 167 S N 0.336 115.951 115.700 -0.141 0.000 2.614 167 S HA 0.392 4.861 4.470 -0.002 0.000 0.265 167 S C 1.051 175.617 174.600 -0.056 0.000 1.303 167 S CA -0.062 58.089 58.200 -0.081 0.000 1.000 167 S CB 1.553 64.725 63.200 -0.047 0.000 0.935 167 S HN 0.728 nan 8.310 nan 0.000 0.551 168 A N 1.915 124.713 122.820 -0.036 0.000 1.859 168 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 168 A C 2.141 179.722 177.584 -0.005 0.000 1.198 168 A CA 1.977 54.000 52.037 -0.022 0.000 0.629 168 A CB -1.162 17.829 19.000 -0.015 0.000 0.830 168 A HN 0.939 nan 8.150 nan 0.000 0.446 169 K N -0.568 119.834 120.400 0.004 0.000 2.103 169 K HA -0.152 4.167 4.320 -0.002 0.000 0.207 169 K C 1.382 178.013 176.600 0.052 0.000 1.048 169 K CA 1.502 57.803 56.287 0.024 0.000 0.930 169 K CB -0.213 32.298 32.500 0.020 0.000 0.716 169 K HN 0.471 nan 8.250 nan 0.000 0.444 170 D N 0.359 120.789 120.400 0.050 0.000 2.213 170 D HA -0.020 4.619 4.640 -0.002 0.000 0.205 170 D C 1.811 178.147 176.300 0.060 0.000 0.961 170 D CA 0.835 54.873 54.000 0.064 0.000 0.853 170 D CB -0.017 40.783 40.800 -0.000 0.000 0.967 170 D HN 0.173 nan 8.370 nan 0.000 0.496 171 A N 0.915 123.747 122.820 0.021 0.000 2.015 171 A HA 0.047 4.366 4.320 -0.002 0.000 0.219 171 A C 2.032 179.652 177.584 0.060 0.000 1.163 171 A CA 1.607 53.670 52.037 0.042 0.000 0.646 171 A CB -0.204 18.792 19.000 -0.007 0.000 0.806 171 A HN 0.198 nan 8.150 nan 0.000 0.448 172 A N -0.906 121.941 122.820 0.045 0.000 2.423 172 A HA 0.658 4.977 4.320 -0.002 0.000 0.246 172 A C 1.047 178.662 177.584 0.050 0.000 1.278 172 A CA 0.466 52.527 52.037 0.040 0.000 0.903 172 A CB -0.778 18.237 19.000 0.025 0.000 0.997 172 A HN 0.853 nan 8.150 nan 0.000 0.510 173 A N 1.271 124.134 122.820 0.072 0.000 2.462 173 A HA 0.530 4.849 4.320 -0.002 0.000 0.243 173 A C -2.304 175.322 177.584 0.069 0.000 1.076 173 A CA -0.826 51.261 52.037 0.085 0.000 0.773 173 A CB -0.253 18.818 19.000 0.118 0.000 1.010 173 A HN 0.291 nan 8.150 nan 0.000 0.493 174 P HA 0.343 nan 4.420 nan 0.000 0.274 174 P C -0.387 176.947 177.300 0.058 0.000 1.256 174 P CA -0.449 62.689 63.100 0.063 0.000 0.795 174 P CB 0.399 32.147 31.700 0.079 0.000 1.038 175 L N 0.825 122.070 121.223 0.037 0.000 2.456 175 L HA 0.116 4.455 4.340 -0.002 0.000 0.257 175 L C 1.921 178.816 176.870 0.041 0.000 1.162 175 L CA -0.601 54.250 54.840 0.018 0.000 0.808 175 L CB 0.004 42.063 42.059 -0.000 0.000 1.136 175 L HN 0.341 nan 8.230 nan 0.000 0.466 176 L N 1.268 122.502 121.223 0.018 0.000 1.976 176 L HA -0.290 4.049 4.340 -0.002 0.000 0.223 176 L C 1.896 178.805 176.870 0.066 0.000 1.081 176 L CA 2.172 57.024 54.840 0.020 0.000 0.784 176 L CB -0.651 41.377 42.059 -0.051 0.000 0.896 176 L HN 0.667 nan 8.230 nan 0.000 0.438 177 D N -1.298 119.140 120.400 0.064 0.000 2.123 177 D HA -0.227 4.412 4.640 -0.002 0.000 0.196 177 D C 2.141 178.488 176.300 0.079 0.000 0.992 177 D CA 1.440 55.492 54.000 0.087 0.000 0.833 177 D CB -0.158 40.682 40.800 0.067 0.000 0.954 177 D HN 0.498 nan 8.370 nan 0.000 0.455 178 Q N 0.778 120.618 119.800 0.067 0.000 2.046 178 Q HA -0.026 4.313 4.340 -0.002 0.000 0.200 178 Q C 1.919 177.977 176.000 0.097 0.000 0.975 178 Q CA 2.036 57.880 55.803 0.068 0.000 0.836 178 Q CB -0.574 28.196 28.738 0.054 0.000 0.896 178 Q HN 0.169 nan 8.270 nan 0.000 0.428 179 A N 0.103 122.998 122.820 0.125 0.000 1.978 179 A HA -0.088 4.231 4.320 -0.002 0.000 0.220 179 A C 1.654 179.380 177.584 0.237 0.000 1.170 179 A CA 1.454 53.612 52.037 0.201 0.000 0.636 179 A CB -0.501 18.657 19.000 0.263 0.000 0.810 179 A HN 0.448 nan 8.150 nan 0.000 0.448 180 L N -0.464 120.855 121.223 0.161 0.000 2.741 180 L HA 0.156 4.495 4.340 -0.002 0.000 0.237 180 L C 1.742 178.666 176.870 0.091 0.000 1.178 180 L CA -0.354 54.564 54.840 0.131 0.000 0.973 180 L CB 0.011 42.130 42.059 0.099 0.000 1.255 180 L HN 0.324 nan 8.230 nan 0.000 0.498 181 L N 1.050 122.326 121.223 0.088 0.000 2.010 181 L HA -0.249 4.090 4.340 -0.002 0.000 0.219 181 L C 2.414 179.311 176.870 0.044 0.000 1.077 181 L CA 2.768 57.643 54.840 0.057 0.000 0.773 181 L CB -0.562 41.530 42.059 0.054 0.000 0.892 181 L HN 0.486 nan 8.230 nan 0.000 0.436 182 T N -3.503 111.085 114.554 0.057 0.000 3.188 182 T HA 0.183 4.532 4.350 -0.002 0.000 0.250 182 T C 0.574 175.302 174.700 0.045 0.000 1.077 182 T CA -0.397 61.730 62.100 0.045 0.000 0.967 182 T CB -0.252 68.644 68.868 0.048 0.000 1.006 182 T HN 0.258 nan 8.240 nan 0.000 0.552 183 E N 0.000 120.228 120.200 0.046 0.000 2.725 183 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 183 E CA 0.000 56.419 56.400 0.031 0.000 0.976 183 E CB 0.000 29.735 29.700 0.058 0.000 0.812 183 E HN 0.000 nan 8.360 nan 0.000 0.440