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 1jby_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT FXXXVQCFSR YPDHMKRHDF FKSAMPEGYV QERTIFFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSGNVYIM DATA SEQUENCE ADKQKNGIKV NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLSC DATA SEQUENCE QSALSKDPNE KRDHMVLLEF VTAAGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 4 G C 0.000 175.011 174.900 0.185 0.000 0.946 4 G CA 0.000 45.156 45.100 0.093 0.000 0.502 5 E N 1.022 121.281 120.200 0.098 0.000 2.136 5 E HA -0.273 4.075 4.350 -0.002 0.000 0.208 5 E C 2.510 179.189 176.600 0.132 0.000 1.035 5 E CA 2.320 58.783 56.400 0.106 0.000 0.838 5 E CB -0.060 29.657 29.700 0.028 0.000 0.748 5 E HN 0.560 nan 8.360 nan 0.000 0.459 6 E N 0.608 120.838 120.200 0.051 0.000 2.333 6 E HA -0.127 4.221 4.350 -0.002 0.000 0.198 6 E C 1.886 178.453 176.600 -0.056 0.000 1.007 6 E CA 0.909 57.310 56.400 0.001 0.000 0.845 6 E CB -0.797 28.886 29.700 -0.028 0.000 0.766 6 E HN 0.437 nan 8.360 nan 0.000 0.507 7 L N -1.783 119.382 121.223 -0.096 0.000 2.418 7 L HA 0.303 4.642 4.340 -0.002 0.000 0.218 7 L C 1.425 178.006 176.870 -0.482 0.000 1.125 7 L CA 0.702 55.309 54.840 -0.389 0.000 0.835 7 L CB -0.169 41.450 42.059 -0.733 0.000 0.953 7 L HN 0.215 nan 8.230 nan 0.000 0.454 8 F N -1.506 118.441 119.950 -0.003 0.000 2.654 8 F HA 0.130 4.655 4.527 -0.002 0.000 0.303 8 F C 2.137 177.962 175.800 0.042 0.000 1.099 8 F CA 0.011 58.025 58.000 0.023 0.000 1.270 8 F CB 0.021 38.996 39.000 -0.042 0.000 1.024 8 F HN -0.196 nan 8.300 nan 0.000 0.548 9 T N -0.548 114.084 114.554 0.130 0.000 2.915 9 T HA 0.095 4.444 4.350 -0.002 0.000 0.269 9 T C 1.310 176.077 174.700 0.111 0.000 1.071 9 T CA 1.405 63.565 62.100 0.100 0.000 1.132 9 T CB -0.233 68.665 68.868 0.050 0.000 0.878 9 T HN 0.420 nan 8.240 nan 0.000 0.479 10 G N -0.247 108.620 108.800 0.112 0.000 3.212 10 G HA2 0.516 4.475 3.960 -0.002 0.000 0.188 10 G HA3 0.516 4.475 3.960 -0.002 0.000 0.188 10 G C -1.044 173.962 174.900 0.177 0.000 1.254 10 G CA -0.441 44.738 45.100 0.132 0.000 0.957 10 G HN 0.127 nan 8.290 nan 0.000 0.596 11 V N 0.812 120.813 119.914 0.145 0.000 2.408 11 V HA 0.390 4.508 4.120 -0.002 0.000 0.267 11 V C -0.153 176.026 176.094 0.141 0.000 1.047 11 V CA -0.362 62.025 62.300 0.146 0.000 0.937 11 V CB 0.808 32.685 31.823 0.090 0.000 0.999 11 V HN 0.344 nan 8.190 nan 0.000 0.472 12 V N 8.121 128.166 119.914 0.220 0.000 2.417 12 V HA 0.397 4.515 4.120 -0.002 0.000 0.291 12 V C -2.243 173.933 176.094 0.137 0.000 1.024 12 V CA -2.103 60.336 62.300 0.231 0.000 0.861 12 V CB 2.020 34.103 31.823 0.433 0.000 0.985 12 V HN 0.711 nan 8.190 nan 0.000 0.436 13 P HA 0.358 nan 4.420 nan 0.000 0.271 13 P C -0.773 176.525 177.300 -0.002 0.000 1.216 13 P CA 0.176 63.281 63.100 0.008 0.000 0.771 13 P CB 0.657 32.363 31.700 0.009 0.000 0.864 14 I N 2.808 123.331 120.570 -0.078 0.000 2.646 14 I HA 0.516 4.684 4.170 -0.002 0.000 0.299 14 I C -0.404 175.660 176.117 -0.089 0.000 1.036 14 I CA -1.070 60.183 61.300 -0.078 0.000 1.074 14 I CB 1.983 39.885 38.000 -0.163 0.000 1.258 14 I HN 0.139 nan 8.210 nan 0.000 0.430 15 L N 6.283 127.473 121.223 -0.055 0.000 2.436 15 L HA 0.745 5.084 4.340 -0.002 0.000 0.268 15 L C -1.450 175.418 176.870 -0.002 0.000 0.974 15 L CA -0.449 54.363 54.840 -0.048 0.000 0.826 15 L CB 1.972 44.011 42.059 -0.032 0.000 1.291 15 L HN 0.337 nan 8.230 nan 0.000 0.406 16 V N 3.945 123.870 119.914 0.018 0.000 2.656 16 V HA 0.731 4.850 4.120 -0.002 0.000 0.307 16 V C -0.967 175.202 176.094 0.125 0.000 1.051 16 V CA -0.556 61.815 62.300 0.119 0.000 0.893 16 V CB 2.020 33.991 31.823 0.246 0.000 0.999 16 V HN 0.762 nan 8.190 nan 0.000 0.426 17 E N 4.433 124.722 120.200 0.148 0.000 2.274 17 E HA 0.511 4.860 4.350 -0.002 0.000 0.269 17 E C -1.391 175.300 176.600 0.151 0.000 0.891 17 E CA -0.439 56.042 56.400 0.134 0.000 0.784 17 E CB 3.195 32.941 29.700 0.076 0.000 1.225 17 E HN 0.630 nan 8.360 nan 0.000 0.412 18 L N 2.030 123.359 121.223 0.177 0.000 2.386 18 L HA 0.564 4.902 4.340 -0.002 0.000 0.271 18 L C -1.323 175.552 176.870 0.007 0.000 0.993 18 L CA -0.672 54.244 54.840 0.127 0.000 0.819 18 L CB 1.941 44.160 42.059 0.267 0.000 1.294 18 L HN 0.313 nan 8.230 nan 0.000 0.414 19 D N 2.918 123.262 120.400 -0.092 0.000 2.375 19 D HA 0.727 5.366 4.640 -0.002 0.000 0.247 19 D C -0.602 175.463 176.300 -0.392 0.000 1.061 19 D CA -0.109 53.768 54.000 -0.205 0.000 0.834 19 D CB 2.177 42.903 40.800 -0.123 0.000 1.247 19 D HN 0.771 nan 8.370 nan 0.000 0.489 20 G N 1.690 110.028 108.800 -0.769 0.000 2.612 20 G HA2 0.485 4.443 3.960 -0.002 0.000 0.298 20 G HA3 0.485 4.443 3.960 -0.002 0.000 0.298 20 G C -1.649 172.750 174.900 -0.834 0.000 1.336 20 G CA -0.666 43.779 45.100 -1.092 0.000 0.953 20 G HN 0.423 nan 8.290 nan 0.000 0.482 21 D N 0.846 121.029 120.400 -0.362 0.000 2.479 21 D HA 0.387 5.026 4.640 -0.002 0.000 0.246 21 D C -1.215 175.149 176.300 0.108 0.000 1.336 21 D CA -0.216 53.753 54.000 -0.052 0.000 0.967 21 D CB 1.943 42.720 40.800 -0.038 0.000 1.275 21 D HN 0.153 nan 8.370 nan 0.000 0.577 22 V N 4.535 124.611 119.914 0.270 0.000 2.378 22 V HA 0.278 4.397 4.120 -0.002 0.000 0.288 22 V C 0.334 176.584 176.094 0.259 0.000 1.016 22 V CA -0.778 61.653 62.300 0.219 0.000 0.840 22 V CB 1.137 33.001 31.823 0.068 0.000 0.994 22 V HN 0.649 nan 8.190 nan 0.000 0.431 23 N N 4.263 123.132 118.700 0.281 0.000 2.716 23 N HA -0.220 4.519 4.740 -0.002 0.000 0.250 23 N C 1.201 176.881 175.510 0.283 0.000 1.033 23 N CA 1.730 54.952 53.050 0.287 0.000 0.727 23 N CB -0.937 37.730 38.487 0.300 0.000 0.950 23 N HN 1.418 nan 8.380 nan 0.000 0.541 24 G N -2.135 106.772 108.800 0.177 0.000 2.184 24 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.264 24 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.264 24 G C -0.123 174.787 174.900 0.016 0.000 0.975 24 G CA 0.553 45.692 45.100 0.065 0.000 0.642 24 G HN 0.706 nan 8.290 nan 0.000 0.536 25 H N 1.284 120.400 119.070 0.077 0.000 2.800 25 H HA 0.560 5.115 4.556 -0.003 0.000 0.291 25 H C 0.589 176.029 175.328 0.187 0.000 1.076 25 H CA 0.341 56.447 56.048 0.097 0.000 1.452 25 H CB 0.719 30.515 29.762 0.056 0.000 1.461 25 H HN 0.329 nan 8.280 nan 0.000 0.488 26 K N 3.772 124.305 120.400 0.222 0.000 2.156 26 K HA 0.531 4.849 4.320 -0.002 0.000 0.254 26 K C -1.022 175.736 176.600 0.263 0.000 0.950 26 K CA -0.770 55.604 56.287 0.145 0.000 0.849 26 K CB 1.648 34.154 32.500 0.010 0.000 1.100 26 K HN 0.476 nan 8.250 nan 0.000 0.434 27 F N -2.502 117.440 119.950 -0.014 0.000 2.741 27 F HA 0.563 5.088 4.527 -0.003 0.000 0.311 27 F C -1.104 174.697 175.800 0.001 0.000 1.149 27 F CA -1.019 56.973 58.000 -0.013 0.000 0.930 27 F CB 1.220 40.191 39.000 -0.048 0.000 1.312 27 F HN 0.271 nan 8.300 nan 0.000 0.450 28 S N 0.525 116.308 115.700 0.139 0.000 2.570 28 S HA 0.907 5.376 4.470 -0.002 0.000 0.286 28 S C -1.482 173.258 174.600 0.233 0.000 1.099 28 S CA -0.755 57.495 58.200 0.084 0.000 0.913 28 S CB 2.313 65.543 63.200 0.051 0.000 1.085 28 S HN 0.661 nan 8.310 nan 0.000 0.480 29 V N 1.723 121.784 119.914 0.244 0.000 2.808 29 V HA 0.602 4.721 4.120 -0.002 0.000 0.308 29 V C -0.711 175.529 176.094 0.243 0.000 1.099 29 V CA -0.663 61.833 62.300 0.325 0.000 0.920 29 V CB 2.327 34.447 31.823 0.495 0.000 1.014 29 V HN 0.855 nan 8.190 nan 0.000 0.425 30 S N 1.735 117.555 115.700 0.200 0.000 2.503 30 S HA 0.896 5.365 4.470 -0.002 0.000 0.301 30 S C 0.097 174.730 174.600 0.055 0.000 1.087 30 S CA -0.460 57.806 58.200 0.110 0.000 1.042 30 S CB 1.947 65.178 63.200 0.052 0.000 1.043 30 S HN 1.192 nan 8.310 nan 0.000 0.489 31 G N 1.159 109.928 108.800 -0.051 0.000 2.620 31 G HA2 0.700 4.659 3.960 -0.002 0.000 0.301 31 G HA3 0.700 4.659 3.960 -0.002 0.000 0.301 31 G C -1.694 172.998 174.900 -0.346 0.000 1.347 31 G CA -0.732 44.127 45.100 -0.401 0.000 0.971 31 G HN 0.596 nan 8.290 nan 0.000 0.488 32 E N -0.278 119.654 120.200 -0.447 0.000 2.331 32 E HA 0.703 5.051 4.350 -0.002 0.000 0.275 32 E C -0.105 176.295 176.600 -0.333 0.000 0.895 32 E CA -0.884 55.339 56.400 -0.295 0.000 0.753 32 E CB 2.748 32.328 29.700 -0.200 0.000 1.216 32 E HN 0.944 nan 8.360 nan 0.000 0.434 33 G N 1.389 110.036 108.800 -0.256 0.000 2.393 33 G HA2 0.440 4.398 3.960 -0.002 0.000 0.264 33 G HA3 0.440 4.398 3.960 -0.002 0.000 0.264 33 G C -1.706 173.069 174.900 -0.208 0.000 1.221 33 G CA -0.697 44.254 45.100 -0.248 0.000 0.912 33 G HN 0.578 nan 8.290 nan 0.000 0.483 34 E N -1.408 118.649 120.200 -0.238 0.000 2.392 34 E HA 0.610 4.958 4.350 -0.002 0.000 0.279 34 E C -0.526 175.850 176.600 -0.372 0.000 0.964 34 E CA -1.024 55.236 56.400 -0.232 0.000 0.777 34 E CB 1.922 31.552 29.700 -0.117 0.000 1.249 34 E HN 1.083 nan 8.360 nan 0.000 0.449 35 G N 0.307 108.811 108.800 -0.495 0.000 2.482 35 G HA2 0.493 4.451 3.960 -0.002 0.000 0.317 35 G HA3 0.493 4.451 3.960 -0.002 0.000 0.317 35 G C -1.401 173.543 174.900 0.072 0.000 1.241 35 G CA -0.459 44.198 45.100 -0.738 0.000 0.967 35 G HN 0.463 nan 8.290 nan 0.000 0.482 36 D N 1.000 121.533 120.400 0.222 0.000 2.468 36 D HA 0.407 5.046 4.640 -0.002 0.000 0.272 36 D C 1.337 177.873 176.300 0.394 0.000 1.221 36 D CA 0.028 54.243 54.000 0.359 0.000 0.860 36 D CB 0.952 41.936 40.800 0.306 0.000 1.190 36 D HN 0.386 nan 8.370 nan 0.000 0.509 37 A N 1.444 124.554 122.820 0.483 0.000 2.009 37 A HA -0.240 4.079 4.320 -0.002 0.000 0.222 37 A C 2.034 179.695 177.584 0.127 0.000 1.175 37 A CA 2.184 54.404 52.037 0.303 0.000 0.651 37 A CB -0.612 18.520 19.000 0.220 0.000 0.815 37 A HN 0.501 nan 8.150 nan 0.000 0.459 38 T N -1.726 112.853 114.554 0.042 0.000 2.849 38 T HA -0.161 4.187 4.350 -0.002 0.000 0.270 38 T C 0.984 175.341 174.700 -0.572 0.000 1.066 38 T CA 1.848 63.769 62.100 -0.299 0.000 1.130 38 T CB -0.373 68.223 68.868 -0.454 0.000 0.864 38 T HN 0.694 nan 8.240 nan 0.000 0.481 39 Y N -0.455 119.939 120.300 0.158 0.000 2.557 39 Y HA 0.456 5.005 4.550 -0.002 0.000 0.247 39 Y C 1.668 177.697 175.900 0.215 0.000 1.164 39 Y CA -0.588 57.614 58.100 0.170 0.000 1.218 39 Y CB 0.164 38.736 38.460 0.186 0.000 1.210 39 Y HN 0.201 nan 8.280 nan 0.000 0.529 40 G N 1.323 110.269 108.800 0.244 0.000 2.198 40 G HA2 -0.338 3.620 3.960 -0.002 0.000 0.260 40 G HA3 -0.338 3.620 3.960 -0.002 0.000 0.260 40 G C 0.180 175.176 174.900 0.160 0.000 1.025 40 G CA 0.406 45.626 45.100 0.200 0.000 0.769 40 G HN 0.342 nan 8.290 nan 0.000 0.507 41 K N -0.178 120.295 120.400 0.122 0.000 2.159 41 K HA 0.754 5.072 4.320 -0.002 0.000 0.266 41 K C -0.246 176.198 176.600 -0.261 0.000 0.975 41 K CA -0.864 55.292 56.287 -0.219 0.000 0.865 41 K CB 0.659 33.145 32.500 -0.024 0.000 1.087 41 K HN 0.175 nan 8.250 nan 0.000 0.446 42 L N 2.548 123.507 121.223 -0.439 0.000 2.408 42 L HA 0.431 4.770 4.340 -0.002 0.000 0.268 42 L C -0.845 175.815 176.870 -0.350 0.000 0.986 42 L CA -0.715 53.902 54.840 -0.372 0.000 0.820 42 L CB 2.565 44.450 42.059 -0.291 0.000 1.303 42 L HN 0.646 nan 8.230 nan 0.000 0.411 43 T N 3.851 118.231 114.554 -0.290 0.000 2.965 43 T HA 0.711 5.059 4.350 -0.002 0.000 0.306 43 T C -0.689 173.868 174.700 -0.238 0.000 0.991 43 T CA -0.359 61.604 62.100 -0.228 0.000 1.001 43 T CB 1.150 69.909 68.868 -0.181 0.000 0.984 43 T HN 0.185 nan 8.240 nan 0.000 0.446 44 L N 2.145 123.228 121.223 -0.234 0.000 2.376 44 L HA 0.680 5.019 4.340 -0.002 0.000 0.258 44 L C -0.416 176.191 176.870 -0.439 0.000 1.013 44 L CA -0.850 53.755 54.840 -0.390 0.000 0.822 44 L CB 2.303 44.059 42.059 -0.505 0.000 1.388 44 L HN 0.308 nan 8.230 nan 0.000 0.413 45 K N 1.313 121.345 120.400 -0.614 0.000 2.324 45 K HA 0.623 4.941 4.320 -0.002 0.000 0.253 45 K C -1.908 174.198 176.600 -0.824 0.000 0.932 45 K CA -0.422 55.559 56.287 -0.511 0.000 0.799 45 K CB 1.325 33.671 32.500 -0.256 0.000 1.154 45 K HN 0.356 nan 8.250 nan 0.000 0.425 46 F N 3.945 123.747 119.950 -0.248 0.000 2.495 46 F HA 0.515 5.041 4.527 -0.002 0.000 0.327 46 F C 0.189 175.900 175.800 -0.148 0.000 1.103 46 F CA -0.946 56.896 58.000 -0.263 0.000 0.949 46 F CB 1.501 40.256 39.000 -0.408 0.000 1.142 46 F HN 0.149 nan 8.300 nan 0.000 0.457 47 I N 2.251 122.956 120.570 0.225 0.000 2.466 47 I HA 0.147 4.315 4.170 -0.002 0.000 0.289 47 I C -0.666 175.738 176.117 0.479 0.000 1.026 47 I CA -0.623 60.856 61.300 0.299 0.000 1.078 47 I CB 1.755 39.832 38.000 0.129 0.000 1.249 47 I HN 0.624 nan 8.210 nan 0.000 0.429 48 C N 6.381 126.059 119.300 0.630 0.000 2.610 48 C HA 0.153 4.611 4.460 -0.002 0.000 0.382 48 C C 1.910 177.052 174.990 0.254 0.000 1.287 48 C CA 0.060 59.322 59.018 0.407 0.000 1.640 48 C CB -0.957 26.950 27.740 0.277 0.000 2.335 48 C HN 0.974 nan 8.230 nan 0.000 0.577 49 T N 0.850 115.528 114.554 0.206 0.000 3.088 49 T HA -0.067 4.281 4.350 -0.002 0.000 0.259 49 T C 1.200 175.968 174.700 0.112 0.000 1.122 49 T CA 1.279 63.462 62.100 0.139 0.000 1.095 49 T CB -0.350 68.584 68.868 0.110 0.000 0.930 49 T HN 0.833 nan 8.240 nan 0.000 0.508 50 T N -1.711 112.919 114.554 0.127 0.000 3.206 50 T HA 0.623 4.972 4.350 -0.002 0.000 0.253 50 T C 1.272 176.028 174.700 0.094 0.000 1.042 50 T CA 0.106 62.268 62.100 0.103 0.000 0.931 50 T CB -0.151 68.786 68.868 0.115 0.000 1.029 50 T HN 0.851 nan 8.240 nan 0.000 0.564 51 G N 1.319 110.177 108.800 0.097 0.000 2.436 51 G HA2 -0.043 3.915 3.960 -0.002 0.000 0.205 51 G HA3 -0.043 3.915 3.960 -0.002 0.000 0.205 51 G C -1.233 173.714 174.900 0.077 0.000 1.188 51 G CA -0.827 44.320 45.100 0.077 0.000 1.267 51 G HN 0.508 nan 8.290 nan 0.000 0.536 52 K N 0.187 120.611 120.400 0.040 0.000 2.156 52 K HA 0.704 5.023 4.320 -0.002 0.000 0.271 52 K C -0.168 176.386 176.600 -0.078 0.000 0.995 52 K CA -0.630 55.658 56.287 0.002 0.000 0.890 52 K CB 1.419 33.904 32.500 -0.024 0.000 1.073 52 K HN 0.516 nan 8.250 nan 0.000 0.454 53 L N 7.089 128.203 121.223 -0.182 0.000 2.477 53 L HA 0.163 4.502 4.340 -0.002 0.000 0.272 53 L C -1.761 174.905 176.870 -0.339 0.000 1.157 53 L CA -1.084 53.486 54.840 -0.451 0.000 0.889 53 L CB 0.710 42.228 42.059 -0.902 0.000 1.158 53 L HN 0.655 nan 8.230 nan 0.000 0.473 54 P HA -0.026 nan 4.420 nan 0.000 0.229 54 P C -0.112 176.872 177.300 -0.527 0.000 1.160 54 P CA 0.641 63.533 63.100 -0.346 0.000 0.777 54 P CB -0.012 31.501 31.700 -0.312 0.000 0.814 55 V N -5.661 113.832 119.914 -0.701 0.000 3.204 55 V HA 0.726 4.845 4.120 -0.002 0.000 0.316 55 V C -2.953 172.794 176.094 -0.578 0.000 1.160 55 V CA -3.190 58.667 62.300 -0.737 0.000 1.044 55 V CB 1.019 32.462 31.823 -0.633 0.000 1.136 55 V HN -0.332 nan 8.190 nan 0.000 0.455 56 P HA 0.299 nan 4.420 nan 0.000 0.285 56 P C -0.322 176.938 177.300 -0.067 0.000 1.259 56 P CA -0.077 62.916 63.100 -0.177 0.000 0.794 56 P CB 0.661 32.275 31.700 -0.143 0.000 0.940 57 W N 4.284 125.644 121.300 0.102 0.000 2.318 57 W HA -0.132 4.527 4.660 -0.002 0.000 0.313 57 W C -0.628 175.984 176.519 0.155 0.000 1.221 57 W CA 1.712 59.158 57.345 0.168 0.000 1.266 57 W CB -2.579 27.066 29.460 0.309 0.000 1.150 57 W HN 0.504 nan 8.180 nan 0.000 0.496 58 P HA -0.189 nan 4.420 nan 0.000 0.221 58 P C 1.539 179.048 177.300 0.348 0.000 1.145 58 P CA 2.628 65.969 63.100 0.401 0.000 0.795 58 P CB -0.640 31.286 31.700 0.376 0.000 0.775 59 T N -3.582 111.019 114.554 0.077 0.000 3.007 59 T HA -0.031 4.318 4.350 -0.002 0.000 0.270 59 T C 1.518 176.402 174.700 0.307 0.000 1.107 59 T CA 0.831 62.992 62.100 0.101 0.000 1.118 59 T CB -1.009 67.821 68.868 -0.065 0.000 0.889 59 T HN 0.087 nan 8.240 nan 0.000 0.506 60 L N 0.315 121.610 121.223 0.121 0.000 2.554 60 L HA 0.235 4.574 4.340 -0.002 0.000 0.225 60 L C 2.553 179.246 176.870 -0.296 0.000 1.104 60 L CA -0.139 54.562 54.840 -0.231 0.000 0.866 60 L CB -0.157 41.481 42.059 -0.702 0.000 1.047 60 L HN 0.093 nan 8.230 nan 0.000 0.468 61 V N 0.668 120.619 119.914 0.061 0.000 2.250 61 V HA -0.374 3.744 4.120 -0.002 0.000 0.250 61 V C 2.803 178.928 176.094 0.052 0.000 1.060 61 V CA 2.812 65.133 62.300 0.035 0.000 1.030 61 V CB -1.144 30.559 31.823 -0.198 0.000 0.643 61 V HN 0.702 nan 8.190 nan 0.000 0.445 62 T N -3.081 111.580 114.554 0.178 0.000 2.788 62 T HA -0.223 4.125 4.350 -0.002 0.000 0.268 62 T C 1.752 176.569 174.700 0.195 0.000 1.044 62 T CA 2.059 64.300 62.100 0.234 0.000 1.139 62 T CB -0.739 68.368 68.868 0.400 0.000 0.867 62 T HN 0.482 nan 8.240 nan 0.000 0.454 63 T N 1.454 116.065 114.554 0.095 0.000 2.737 63 T HA 0.182 4.531 4.350 -0.002 0.000 0.265 63 T C 0.559 175.290 174.700 0.051 0.000 1.038 63 T CA 0.518 62.632 62.100 0.023 0.000 1.144 63 T CB -0.468 68.321 68.868 -0.132 0.000 0.866 63 T HN 0.306 nan 8.240 nan 0.000 0.434 69 Q N 0.379 120.097 119.800 -0.137 0.000 2.508 69 Q HA -0.074 4.264 4.340 -0.002 0.000 0.214 69 Q C 2.072 177.738 176.000 -0.557 0.000 0.979 69 Q CA 1.703 57.152 55.803 -0.590 0.000 0.911 69 Q CB -0.211 27.782 28.738 -1.241 0.000 0.969 69 Q HN 1.110 nan 8.270 nan 0.000 0.504 70 C N -1.373 117.791 119.300 -0.226 0.000 2.430 70 C HA -0.016 4.442 4.460 -0.002 0.000 0.288 70 C C 1.507 176.146 174.990 -0.585 0.000 1.448 70 C CA -0.251 58.541 59.018 -0.378 0.000 1.784 70 C CB -1.390 26.047 27.740 -0.506 0.000 1.776 70 C HN 0.274 nan 8.230 nan 0.000 0.547 71 F N 1.923 121.782 119.950 -0.151 0.000 2.732 71 F HA 0.222 4.748 4.527 -0.002 0.000 0.303 71 F C 1.458 177.234 175.800 -0.041 0.000 1.110 71 F CA -0.058 57.914 58.000 -0.047 0.000 1.355 71 F CB -0.301 38.714 39.000 0.025 0.000 1.081 71 F HN 0.043 nan 8.300 nan 0.000 0.565 72 S N 0.654 116.384 115.700 0.050 0.000 2.585 72 S HA 0.200 4.669 4.470 -0.002 0.000 0.273 72 S C 0.353 175.012 174.600 0.098 0.000 1.339 72 S CA -0.664 57.562 58.200 0.044 0.000 1.028 72 S CB 0.833 64.023 63.200 -0.018 0.000 0.906 72 S HN 0.279 nan 8.310 nan 0.000 0.528 73 R N 1.527 122.048 120.500 0.034 0.000 2.202 73 R HA 0.208 4.547 4.340 -0.002 0.000 0.334 73 R C -1.684 174.590 176.300 -0.043 0.000 1.036 73 R CA -0.230 55.891 56.100 0.035 0.000 0.878 73 R CB 0.114 30.428 30.300 0.022 0.000 1.067 73 R HN 0.589 nan 8.270 nan 0.000 0.457 74 Y N 6.686 126.955 120.300 -0.052 0.000 2.454 74 Y HA 0.288 4.837 4.550 -0.003 0.000 0.345 74 Y C -1.706 174.127 175.900 -0.112 0.000 0.970 74 Y CA -2.323 55.728 58.100 -0.081 0.000 1.204 74 Y CB 1.093 39.515 38.460 -0.063 0.000 1.122 74 Y HN 0.618 nan 8.280 nan 0.000 0.514 75 P HA -0.092 nan 4.420 nan 0.000 0.267 75 P C 0.594 177.856 177.300 -0.063 0.000 1.201 75 P CA 0.269 63.328 63.100 -0.068 0.000 0.775 75 P CB 0.919 32.592 31.700 -0.045 0.000 0.854 76 D N 0.894 121.334 120.400 0.067 0.000 2.149 76 D HA -0.279 4.359 4.640 -0.002 0.000 0.194 76 D C 1.605 177.951 176.300 0.077 0.000 1.001 76 D CA 1.473 55.517 54.000 0.073 0.000 0.849 76 D CB -0.200 40.655 40.800 0.091 0.000 0.939 76 D HN 0.565 nan 8.370 nan 0.000 0.449 77 H N -0.506 118.588 119.070 0.040 0.000 2.521 77 H HA -0.036 4.519 4.556 -0.002 0.000 0.286 77 H C 1.441 176.825 175.328 0.094 0.000 1.034 77 H CA 0.853 56.930 56.048 0.049 0.000 1.278 77 H CB -0.447 29.334 29.762 0.031 0.000 1.386 77 H HN 0.363 nan 8.280 nan 0.000 0.567 78 M N 0.212 119.617 119.600 -0.325 0.000 2.333 78 M HA 0.032 4.510 4.480 -0.002 0.000 0.257 78 M C 1.862 178.237 176.300 0.125 0.000 1.078 78 M CA -0.078 55.185 55.300 -0.062 0.000 1.005 78 M CB 0.636 33.076 32.600 -0.266 0.000 1.444 78 M HN -0.015 nan 8.290 nan 0.000 0.496 79 K N 1.442 121.864 120.400 0.037 0.000 2.107 79 K HA -0.207 4.111 4.320 -0.002 0.000 0.211 79 K C 1.750 178.283 176.600 -0.113 0.000 1.049 79 K CA 2.263 58.538 56.287 -0.020 0.000 0.927 79 K CB -1.174 31.309 32.500 -0.028 0.000 0.714 79 K HN 0.672 nan 8.250 nan 0.000 0.452 80 R N 0.215 120.637 120.500 -0.129 0.000 2.303 80 R HA -0.147 4.191 4.340 -0.002 0.000 0.225 80 R C 1.554 177.612 176.300 -0.403 0.000 1.114 80 R CA 2.025 57.965 56.100 -0.266 0.000 1.007 80 R CB -0.525 29.590 30.300 -0.308 0.000 0.861 80 R HN 0.554 nan 8.270 nan 0.000 0.471 81 H N -0.421 118.561 119.070 -0.146 0.000 2.575 81 H HA 0.060 4.614 4.556 -0.003 0.000 0.267 81 H C -0.141 175.025 175.328 -0.269 0.000 0.966 81 H CA -0.147 55.801 56.048 -0.167 0.000 1.165 81 H CB 0.201 29.811 29.762 -0.254 0.000 1.433 81 H HN 0.217 nan 8.280 nan 0.000 0.544 82 D N 1.353 121.453 120.400 -0.500 0.000 2.429 82 D HA -0.101 4.538 4.640 -0.002 0.000 0.253 82 D C 1.028 177.087 176.300 -0.401 0.000 1.294 82 D CA -0.163 53.263 54.000 -0.956 0.000 1.063 82 D CB -0.523 39.676 40.800 -1.002 0.000 1.096 82 D HN 0.196 nan 8.370 nan 0.000 0.516 83 F N 3.466 123.143 119.950 -0.454 0.000 2.186 83 F HA -0.130 4.396 4.527 -0.002 0.000 0.299 83 F C 1.290 176.846 175.800 -0.407 0.000 1.090 83 F CA 1.097 58.826 58.000 -0.452 0.000 1.307 83 F CB -0.164 38.477 39.000 -0.598 0.000 1.019 83 F HN 0.197 nan 8.300 nan 0.000 0.489 84 F N 1.251 121.066 119.950 -0.225 0.000 2.069 84 F HA -0.185 4.341 4.527 -0.002 0.000 0.298 84 F C 2.412 178.053 175.800 -0.263 0.000 1.113 84 F CA 1.829 59.645 58.000 -0.307 0.000 1.214 84 F CB -1.022 37.934 39.000 -0.073 0.000 0.978 84 F HN -0.162 nan 8.300 nan 0.000 0.474 85 K N 0.242 120.546 120.400 -0.160 0.000 2.097 85 K HA -0.133 4.185 4.320 -0.002 0.000 0.205 85 K C 2.385 178.931 176.600 -0.090 0.000 1.050 85 K CA 1.437 57.588 56.287 -0.226 0.000 0.938 85 K CB -0.455 31.826 32.500 -0.364 0.000 0.718 85 K HN 0.334 nan 8.250 nan 0.000 0.442 86 S N 1.289 116.867 115.700 -0.203 0.000 2.383 86 S HA -0.158 4.311 4.470 -0.002 0.000 0.229 86 S C 2.175 176.672 174.600 -0.172 0.000 1.030 86 S CA 1.204 59.292 58.200 -0.185 0.000 1.002 86 S CB -0.243 62.827 63.200 -0.218 0.000 0.829 86 S HN 0.283 nan 8.310 nan 0.000 0.467 87 A N 1.268 123.918 122.820 -0.283 0.000 2.216 87 A HA 0.295 4.614 4.320 -0.002 0.000 0.214 87 A C 1.076 178.673 177.584 0.023 0.000 1.160 87 A CA 0.488 52.426 52.037 -0.165 0.000 0.725 87 A CB -0.487 18.379 19.000 -0.223 0.000 0.784 87 A HN 0.540 nan 8.150 nan 0.000 0.472 88 M N -0.300 119.354 119.600 0.091 0.000 2.288 88 M HA 0.230 4.709 4.480 -0.002 0.000 0.334 88 M C -1.670 174.681 176.300 0.086 0.000 1.150 88 M CA -2.384 53.033 55.300 0.195 0.000 1.118 88 M CB 0.265 33.134 32.600 0.448 0.000 1.501 88 M HN -0.052 nan 8.290 nan 0.000 0.462 89 P HA 0.034 nan 4.420 nan 0.000 0.234 89 P C 0.536 177.934 177.300 0.164 0.000 1.175 89 P CA 0.823 64.012 63.100 0.148 0.000 0.801 89 P CB 0.277 31.959 31.700 -0.029 0.000 0.891 90 E N 0.594 120.846 120.200 0.086 0.000 2.130 90 E HA 0.075 4.423 4.350 -0.002 0.000 0.196 90 E C 1.394 178.038 176.600 0.074 0.000 0.998 90 E CA 1.508 57.951 56.400 0.071 0.000 0.806 90 E CB -0.852 28.878 29.700 0.049 0.000 0.738 90 E HN 0.353 nan 8.360 nan 0.000 0.459 91 G N -0.883 107.965 108.800 0.081 0.000 2.498 91 G HA2 0.047 4.006 3.960 -0.002 0.000 0.651 91 G HA3 0.047 4.006 3.960 -0.002 0.000 0.651 91 G C -1.238 173.728 174.900 0.111 0.000 1.284 91 G CA -0.611 44.506 45.100 0.029 0.000 0.950 91 G HN 0.319 nan 8.290 nan 0.000 0.511 92 Y N -2.953 117.402 120.300 0.092 0.000 2.588 92 Y HA 0.798 5.347 4.550 -0.002 0.000 0.343 92 Y C -0.289 175.709 175.900 0.163 0.000 1.065 92 Y CA -1.640 56.545 58.100 0.140 0.000 1.038 92 Y CB 1.145 39.723 38.460 0.197 0.000 1.297 92 Y HN 0.756 nan 8.280 nan 0.000 0.467 93 V N 2.670 122.842 119.914 0.430 0.000 2.472 93 V HA 0.449 4.567 4.120 -0.002 0.000 0.290 93 V C -0.626 175.709 176.094 0.402 0.000 1.037 93 V CA -0.532 61.956 62.300 0.313 0.000 0.908 93 V CB 1.382 33.331 31.823 0.209 0.000 0.985 93 V HN 0.850 nan 8.190 nan 0.000 0.454 94 Q N 3.349 123.350 119.800 0.335 0.000 2.304 94 Q HA 0.556 4.894 4.340 -0.002 0.000 0.270 94 Q C -1.201 174.929 176.000 0.217 0.000 1.035 94 Q CA -0.531 55.469 55.803 0.328 0.000 0.781 94 Q CB 2.038 31.037 28.738 0.435 0.000 1.261 94 Q HN 0.815 nan 8.270 nan 0.000 0.444 95 E N 3.005 123.313 120.200 0.180 0.000 2.266 95 E HA 0.580 4.929 4.350 -0.002 0.000 0.268 95 E C -1.164 175.515 176.600 0.131 0.000 0.879 95 E CA -0.793 55.687 56.400 0.134 0.000 0.762 95 E CB 2.119 31.881 29.700 0.103 0.000 1.199 95 E HN 0.473 nan 8.360 nan 0.000 0.422 96 R N 0.967 121.530 120.500 0.105 0.000 2.774 96 R HA 0.583 4.921 4.340 -0.002 0.000 0.272 96 R C -1.142 175.167 176.300 0.015 0.000 1.000 96 R CA -0.939 55.210 56.100 0.082 0.000 0.906 96 R CB 2.343 32.699 30.300 0.093 0.000 1.227 96 R HN 0.370 nan 8.270 nan 0.000 0.468 97 T N 2.049 116.580 114.554 -0.038 0.000 2.840 97 T HA 0.510 4.858 4.350 -0.002 0.000 0.287 97 T C -0.281 174.226 174.700 -0.321 0.000 0.991 97 T CA -0.525 61.444 62.100 -0.219 0.000 0.964 97 T CB 1.003 69.704 68.868 -0.279 0.000 0.954 97 T HN 0.322 nan 8.240 nan 0.000 0.438 98 I N 3.497 123.790 120.570 -0.462 0.000 2.411 98 I HA 0.387 4.555 4.170 -0.002 0.000 0.284 98 I C -0.937 174.748 176.117 -0.721 0.000 1.012 98 I CA -0.733 60.184 61.300 -0.638 0.000 1.119 98 I CB 1.148 38.713 38.000 -0.724 0.000 1.261 98 I HN 0.561 nan 8.210 nan 0.000 0.448 99 F N 5.922 125.634 119.950 -0.396 0.000 2.404 99 F HA 0.365 4.890 4.527 -0.002 0.000 0.358 99 F C 0.016 175.573 175.800 -0.405 0.000 1.120 99 F CA -0.342 57.487 58.000 -0.286 0.000 1.144 99 F CB 0.589 39.514 39.000 -0.124 0.000 1.133 99 F HN 0.252 nan 8.300 nan 0.000 0.495 100 F N 3.578 123.538 119.950 0.018 0.000 2.421 100 F HA 0.230 4.756 4.527 -0.003 0.000 0.358 100 F C 0.678 176.493 175.800 0.024 0.000 1.115 100 F CA -0.754 57.254 58.000 0.014 0.000 1.160 100 F CB 0.679 39.695 39.000 0.026 0.000 1.123 100 F HN 0.332 nan 8.300 nan 0.000 0.508 101 K N 3.764 124.253 120.400 0.147 0.000 2.484 101 K HA -0.094 4.225 4.320 -0.002 0.000 0.280 101 K C 0.508 177.159 176.600 0.086 0.000 1.013 101 K CA 0.567 56.905 56.287 0.084 0.000 1.029 101 K CB 0.169 32.698 32.500 0.049 0.000 0.902 101 K HN 0.750 nan 8.250 nan 0.000 0.481 102 D N 1.376 121.802 120.400 0.043 0.000 3.059 102 D HA -0.220 4.419 4.640 -0.002 0.000 0.220 102 D C -0.369 175.946 176.300 0.025 0.000 1.169 102 D CA 1.327 55.342 54.000 0.025 0.000 0.902 102 D CB -0.164 40.652 40.800 0.027 0.000 1.116 102 D HN 0.662 nan 8.370 nan 0.000 0.417 103 D N -1.800 118.618 120.400 0.030 0.000 2.958 103 D HA 0.533 5.172 4.640 -0.002 0.000 0.306 103 D C 0.468 176.624 176.300 -0.241 0.000 1.226 103 D CA 0.333 54.318 54.000 -0.025 0.000 1.032 103 D CB 0.800 41.656 40.800 0.093 0.000 1.400 103 D HN -0.009 nan 8.370 nan 0.000 0.587 104 G N -0.803 107.500 108.800 -0.829 0.000 2.563 104 G HA2 0.471 4.429 3.960 -0.002 0.000 0.283 104 G HA3 0.471 4.429 3.960 -0.002 0.000 0.283 104 G C -0.396 173.878 174.900 -1.043 0.000 1.309 104 G CA -0.367 43.781 45.100 -1.587 0.000 1.022 104 G HN 0.654 nan 8.290 nan 0.000 0.501 105 N N -2.481 115.816 118.700 -0.671 0.000 2.292 105 N HA 0.517 5.256 4.740 -0.002 0.000 0.303 105 N C -1.747 173.915 175.510 0.253 0.000 1.140 105 N CA -0.821 52.120 53.050 -0.181 0.000 0.788 105 N CB 1.719 39.974 38.487 -0.386 0.000 1.361 105 N HN 0.318 nan 8.380 nan 0.000 0.489 106 Y N -0.532 119.857 120.300 0.147 0.000 2.377 106 Y HA 0.559 5.107 4.550 -0.002 0.000 0.339 106 Y C -0.230 175.646 175.900 -0.039 0.000 1.011 106 Y CA -1.179 57.015 58.100 0.157 0.000 1.093 106 Y CB 1.899 40.483 38.460 0.206 0.000 1.201 106 Y HN 0.423 nan 8.280 nan 0.000 0.455 107 K N 1.481 121.964 120.400 0.138 0.000 2.413 107 K HA 0.690 5.009 4.320 -0.002 0.000 0.257 107 K C -0.659 175.962 176.600 0.036 0.000 0.946 107 K CA -0.719 55.592 56.287 0.040 0.000 0.823 107 K CB 1.393 33.901 32.500 0.014 0.000 1.109 107 K HN 0.858 nan 8.250 nan 0.000 0.427 108 T N 0.120 114.697 114.554 0.038 0.000 2.876 108 T HA 0.607 4.955 4.350 -0.002 0.000 0.289 108 T C -0.436 174.297 174.700 0.055 0.000 1.014 108 T CA -0.977 61.144 62.100 0.036 0.000 0.986 108 T CB 1.580 70.479 68.868 0.051 0.000 1.021 108 T HN 0.441 nan 8.240 nan 0.000 0.458 109 R N 1.432 121.962 120.500 0.050 0.000 2.502 109 R HA 0.702 5.040 4.340 -0.002 0.000 0.300 109 R C -1.505 174.839 176.300 0.072 0.000 0.984 109 R CA -0.554 55.586 56.100 0.068 0.000 0.882 109 R CB 1.619 31.949 30.300 0.051 0.000 1.180 109 R HN 1.006 nan 8.270 nan 0.000 0.444 110 A N 3.518 126.399 122.820 0.103 0.000 2.469 110 A HA 0.608 4.927 4.320 -0.002 0.000 0.299 110 A C -1.273 176.373 177.584 0.104 0.000 1.098 110 A CA -0.723 51.376 52.037 0.103 0.000 0.737 110 A CB 1.846 20.926 19.000 0.133 0.000 1.312 110 A HN 0.736 nan 8.150 nan 0.000 0.414 111 E N 0.383 120.622 120.200 0.065 0.000 2.224 111 E HA 0.504 4.853 4.350 -0.002 0.000 0.265 111 E C -1.587 174.986 176.600 -0.045 0.000 0.878 111 E CA -0.663 55.755 56.400 0.030 0.000 0.759 111 E CB 2.353 32.071 29.700 0.030 0.000 1.164 111 E HN 0.320 nan 8.360 nan 0.000 0.414 112 V N 4.396 124.196 119.914 -0.190 0.000 2.350 112 V HA 0.398 4.517 4.120 -0.002 0.000 0.285 112 V C -0.149 175.735 176.094 -0.350 0.000 1.014 112 V CA -0.419 61.673 62.300 -0.347 0.000 0.831 112 V CB 0.727 32.144 31.823 -0.676 0.000 1.000 112 V HN 0.676 nan 8.190 nan 0.000 0.433 113 K N 3.569 123.849 120.400 -0.201 0.000 2.571 113 K HA 0.625 4.944 4.320 -0.002 0.000 0.289 113 K C -1.544 174.974 176.600 -0.138 0.000 1.028 113 K CA -0.937 55.288 56.287 -0.103 0.000 0.895 113 K CB 1.414 33.908 32.500 -0.009 0.000 1.534 113 K HN 0.165 nan 8.250 nan 0.000 0.421 114 F N 1.312 121.250 119.950 -0.021 0.000 2.384 114 F HA 0.277 4.802 4.527 -0.003 0.000 0.338 114 F C 0.328 176.118 175.800 -0.017 0.000 1.103 114 F CA -0.076 57.910 58.000 -0.023 0.000 1.157 114 F CB 1.261 40.231 39.000 -0.050 0.000 1.167 114 F HN 0.330 nan 8.300 nan 0.000 0.529 115 E N 2.781 123.083 120.200 0.169 0.000 2.489 115 E HA 0.333 4.682 4.350 -0.002 0.000 0.232 115 E C 0.692 177.365 176.600 0.121 0.000 0.990 115 E CA 0.008 56.470 56.400 0.104 0.000 0.768 115 E CB 1.011 30.739 29.700 0.046 0.000 1.270 115 E HN 0.845 nan 8.360 nan 0.000 0.423 116 G N 4.194 113.063 108.800 0.116 0.000 2.565 116 G HA2 -0.386 3.573 3.960 -0.002 0.000 0.295 116 G HA3 -0.386 3.573 3.960 -0.002 0.000 0.295 116 G C 0.693 175.673 174.900 0.133 0.000 1.165 116 G CA 0.517 45.664 45.100 0.078 0.000 0.977 116 G HN 0.479 nan 8.290 nan 0.000 0.546 117 D N 1.234 121.702 120.400 0.113 0.000 2.347 117 D HA 0.252 4.890 4.640 -0.002 0.000 0.213 117 D C 1.263 177.721 176.300 0.263 0.000 0.985 117 D CA 1.246 55.331 54.000 0.140 0.000 0.879 117 D CB 0.029 40.864 40.800 0.059 0.000 0.919 117 D HN 0.382 nan 8.370 nan 0.000 0.526 118 T N 1.342 116.016 114.554 0.200 0.000 2.806 118 T HA 0.230 4.578 4.350 -0.002 0.000 0.290 118 T C -0.103 174.556 174.700 -0.068 0.000 0.966 118 T CA -0.640 61.513 62.100 0.088 0.000 1.060 118 T CB 1.607 70.493 68.868 0.030 0.000 0.927 118 T HN -0.099 nan 8.240 nan 0.000 0.485 119 L N 5.663 126.741 121.223 -0.242 0.000 2.261 119 L HA 0.488 4.826 4.340 -0.002 0.000 0.289 119 L C -0.838 175.913 176.870 -0.197 0.000 1.059 119 L CA -0.198 54.320 54.840 -0.537 0.000 0.816 119 L CB 0.226 42.038 42.059 -0.411 0.000 1.191 119 L HN 0.394 nan 8.230 nan 0.000 0.431 120 V N 5.260 125.062 119.914 -0.186 0.000 2.547 120 V HA 0.435 4.554 4.120 -0.002 0.000 0.299 120 V C -0.067 176.000 176.094 -0.045 0.000 1.040 120 V CA -0.857 61.400 62.300 -0.071 0.000 0.913 120 V CB 2.000 33.796 31.823 -0.045 0.000 0.992 120 V HN 0.787 nan 8.190 nan 0.000 0.449 121 N N 3.437 122.148 118.700 0.019 0.000 2.531 121 N HA 0.396 5.134 4.740 -0.002 0.000 0.268 121 N C -0.783 174.777 175.510 0.083 0.000 1.023 121 N CA -0.504 52.580 53.050 0.056 0.000 0.896 121 N CB 1.062 39.624 38.487 0.127 0.000 1.233 121 N HN 0.604 nan 8.380 nan 0.000 0.512 122 R N 3.083 123.619 120.500 0.060 0.000 2.338 122 R HA 0.611 4.950 4.340 -0.002 0.000 0.317 122 R C -0.516 175.827 176.300 0.072 0.000 0.968 122 R CA -0.558 55.581 56.100 0.065 0.000 0.849 122 R CB 1.283 31.608 30.300 0.040 0.000 1.128 122 R HN 0.497 nan 8.270 nan 0.000 0.448 123 I N 0.062 120.679 120.570 0.077 0.000 2.647 123 I HA 0.210 4.379 4.170 -0.002 0.000 0.295 123 I C -0.409 175.719 176.117 0.019 0.000 1.078 123 I CA -0.755 60.582 61.300 0.062 0.000 1.048 123 I CB 2.530 40.581 38.000 0.086 0.000 1.239 123 I HN 0.293 nan 8.210 nan 0.000 0.421 124 E N 5.519 125.719 120.200 0.001 0.000 2.158 124 E HA 0.628 4.977 4.350 -0.002 0.000 0.271 124 E C -1.439 175.126 176.600 -0.059 0.000 0.911 124 E CA -0.662 55.715 56.400 -0.039 0.000 0.767 124 E CB 2.061 31.746 29.700 -0.024 0.000 1.120 124 E HN 0.550 nan 8.360 nan 0.000 0.405 125 L N 2.567 123.717 121.223 -0.123 0.000 2.362 125 L HA 0.735 5.074 4.340 -0.002 0.000 0.275 125 L C -0.906 175.883 176.870 -0.136 0.000 0.998 125 L CA -0.485 54.268 54.840 -0.144 0.000 0.820 125 L CB 1.837 43.754 42.059 -0.238 0.000 1.270 125 L HN 0.390 nan 8.230 nan 0.000 0.415 126 K N 2.805 123.173 120.400 -0.053 0.000 2.463 126 K HA 0.786 5.104 4.320 -0.002 0.000 0.255 126 K C -0.396 176.281 176.600 0.128 0.000 0.942 126 K CA -0.288 56.008 56.287 0.014 0.000 0.814 126 K CB 1.902 34.417 32.500 0.026 0.000 1.122 126 K HN 0.922 nan 8.250 nan 0.000 0.425 127 G N 2.242 111.174 108.800 0.220 0.000 2.530 127 G HA2 0.772 4.731 3.960 -0.002 0.000 0.316 127 G HA3 0.772 4.731 3.960 -0.002 0.000 0.316 127 G C -0.477 174.687 174.900 0.441 0.000 1.298 127 G CA -0.782 44.633 45.100 0.524 0.000 0.948 127 G HN 0.786 nan 8.290 nan 0.000 0.486 128 I N -1.220 119.564 120.570 0.357 0.000 2.994 128 I HA 0.680 4.848 4.170 -0.002 0.000 0.306 128 I C -0.502 175.585 176.117 -0.050 0.000 1.195 128 I CA -1.039 60.367 61.300 0.177 0.000 1.001 128 I CB 2.753 40.807 38.000 0.091 0.000 1.244 128 I HN 0.470 nan 8.210 nan 0.000 0.437 129 D N 0.881 121.260 120.400 -0.034 0.000 3.077 129 D HA -0.201 4.437 4.640 -0.002 0.000 0.212 129 D C -0.487 175.666 176.300 -0.245 0.000 1.125 129 D CA 1.156 55.075 54.000 -0.136 0.000 0.970 129 D CB -1.555 39.151 40.800 -0.156 0.000 1.110 129 D HN 0.499 nan 8.370 nan 0.000 0.419 130 F N 1.456 121.412 119.950 0.011 0.000 2.443 130 F HA 0.151 4.677 4.527 -0.002 0.000 0.353 130 F C 1.581 177.359 175.800 -0.038 0.000 1.101 130 F CA -0.209 57.767 58.000 -0.039 0.000 1.226 130 F CB 0.670 39.621 39.000 -0.082 0.000 1.140 130 F HN -0.362 nan 8.300 nan 0.000 0.557 131 K N 3.849 124.329 120.400 0.134 0.000 2.379 131 K HA 0.064 4.383 4.320 -0.002 0.000 0.284 131 K C 0.526 177.155 176.600 0.049 0.000 1.044 131 K CA -0.430 55.898 56.287 0.068 0.000 0.974 131 K CB 0.850 33.371 32.500 0.036 0.000 0.962 131 K HN 0.604 nan 8.250 nan 0.000 0.474 132 E N 1.926 122.149 120.200 0.038 0.000 2.265 132 E HA -0.175 4.173 4.350 -0.002 0.000 0.196 132 E C 1.012 177.608 176.600 -0.008 0.000 0.996 132 E CA 1.620 58.028 56.400 0.014 0.000 0.832 132 E CB -0.101 29.625 29.700 0.043 0.000 0.756 132 E HN 0.880 nan 8.360 nan 0.000 0.491 133 D N 0.862 121.263 120.400 0.002 0.000 2.501 133 D HA 0.336 4.974 4.640 -0.002 0.000 0.226 133 D C 0.739 177.035 176.300 -0.008 0.000 1.198 133 D CA 0.323 54.322 54.000 -0.002 0.000 0.830 133 D CB 0.132 40.936 40.800 0.008 0.000 1.014 133 D HN 0.122 nan 8.370 nan 0.000 0.496 134 G N -0.397 108.392 108.800 -0.018 0.000 2.547 134 G HA2 0.281 4.239 3.960 -0.002 0.000 0.291 134 G HA3 0.281 4.239 3.960 -0.002 0.000 0.291 134 G C 0.869 175.736 174.900 -0.055 0.000 1.211 134 G CA -0.206 44.883 45.100 -0.018 0.000 0.950 134 G HN 0.138 nan 8.290 nan 0.000 0.504 135 N N -0.575 118.096 118.700 -0.049 0.000 2.205 135 N HA -0.105 4.634 4.740 -0.002 0.000 0.186 135 N C 2.113 177.519 175.510 -0.173 0.000 1.015 135 N CA 0.829 53.838 53.050 -0.069 0.000 0.862 135 N CB -0.102 38.365 38.487 -0.032 0.000 0.986 135 N HN 0.468 nan 8.380 nan 0.000 0.429 136 I N 0.541 120.953 120.570 -0.263 0.000 2.272 136 I HA -0.120 4.049 4.170 -0.002 0.000 0.235 136 I C 2.251 178.031 176.117 -0.563 0.000 1.071 136 I CA 0.518 61.527 61.300 -0.486 0.000 1.374 136 I CB -0.386 37.185 38.000 -0.715 0.000 1.121 136 I HN -0.021 nan 8.210 nan 0.000 0.420 137 L N 0.424 121.383 121.223 -0.440 0.000 2.042 137 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 137 L C 2.155 178.850 176.870 -0.291 0.000 1.076 137 L CA 1.597 56.190 54.840 -0.411 0.000 0.749 137 L CB -1.097 40.800 42.059 -0.270 0.000 0.893 137 L HN 0.439 nan 8.230 nan 0.000 0.432 138 G N -2.506 106.193 108.800 -0.168 0.000 3.210 138 G HA2 -0.066 3.892 3.960 -0.002 0.000 0.220 138 G HA3 -0.066 3.892 3.960 -0.002 0.000 0.220 138 G C 0.267 175.188 174.900 0.034 0.000 1.200 138 G CA -0.309 44.770 45.100 -0.035 0.000 0.834 138 G HN 0.575 nan 8.290 nan 0.000 0.524 139 H N -0.247 118.745 119.070 -0.130 0.000 2.506 139 H HA -0.133 4.422 4.556 -0.002 0.000 0.323 139 H C 0.699 175.992 175.328 -0.059 0.000 1.076 139 H CA 1.250 57.234 56.048 -0.107 0.000 1.108 139 H CB -0.902 28.802 29.762 -0.097 0.000 1.569 139 H HN 0.513 nan 8.280 nan 0.000 0.399 140 K N 0.760 121.164 120.400 0.006 0.000 2.410 140 K HA 0.262 4.580 4.320 -0.002 0.000 0.200 140 K C 0.671 177.289 176.600 0.030 0.000 1.023 140 K CA 0.094 56.393 56.287 0.021 0.000 1.149 140 K CB 0.862 33.366 32.500 0.006 0.000 0.859 140 K HN 0.213 nan 8.250 nan 0.000 0.514 141 L N 1.317 122.557 121.223 0.029 0.000 2.309 141 L HA 0.315 4.653 4.340 -0.002 0.000 0.282 141 L C 0.210 177.144 176.870 0.107 0.000 1.036 141 L CA -0.923 53.950 54.840 0.054 0.000 0.806 141 L CB 1.273 43.338 42.059 0.010 0.000 1.220 141 L HN 0.031 nan 8.230 nan 0.000 0.429 142 E N 0.701 120.970 120.200 0.114 0.000 2.437 142 E HA -0.104 4.245 4.350 -0.002 0.000 0.263 142 E C -0.950 175.778 176.600 0.214 0.000 1.030 142 E CA 0.240 56.727 56.400 0.146 0.000 0.934 142 E CB 0.479 30.246 29.700 0.112 0.000 0.943 142 E HN 0.328 nan 8.360 nan 0.000 0.444 143 Y N 5.233 125.593 120.300 0.100 0.000 2.636 143 Y HA 0.152 4.700 4.550 -0.003 0.000 0.334 143 Y C -0.828 175.149 175.900 0.129 0.000 1.286 143 Y CA -0.324 57.850 58.100 0.124 0.000 1.688 143 Y CB -0.892 37.624 38.460 0.094 0.000 1.662 143 Y HN 0.504 nan 8.280 nan 0.000 0.465 144 N N 1.034 119.730 118.700 -0.007 0.000 3.277 144 N HA 0.390 5.129 4.740 -0.002 0.000 0.278 144 N C -2.386 173.196 175.510 0.120 0.000 1.544 144 N CA -1.007 52.041 53.050 -0.003 0.000 0.869 144 N CB 1.313 39.827 38.487 0.045 0.000 1.584 144 N HN 0.114 nan 8.380 nan 0.000 0.564 145 Y N -0.758 119.535 120.300 -0.012 0.000 2.480 145 Y HA 0.452 5.001 4.550 -0.002 0.000 0.329 145 Y C -1.454 174.454 175.900 0.014 0.000 1.127 145 Y CA -0.740 57.373 58.100 0.022 0.000 1.037 145 Y CB 1.700 40.165 38.460 0.008 0.000 1.320 145 Y HN 0.587 nan 8.280 nan 0.000 0.446 146 N N 1.790 120.381 118.700 -0.181 0.000 2.495 146 N HA 0.421 5.160 4.740 -0.002 0.000 0.280 146 N C -0.767 174.774 175.510 0.052 0.000 1.168 146 N CA -0.366 52.651 53.050 -0.054 0.000 0.978 146 N CB 1.632 40.048 38.487 -0.119 0.000 1.191 146 N HN 0.525 nan 8.380 nan 0.000 0.497 147 S N -0.744 114.984 115.700 0.046 0.000 2.632 147 S HA 0.834 5.303 4.470 -0.002 0.000 0.267 147 S C 0.665 175.272 174.600 0.012 0.000 1.276 147 S CA -0.480 57.752 58.200 0.054 0.000 0.998 147 S CB 1.371 64.596 63.200 0.042 0.000 0.953 147 S HN 0.778 nan 8.310 nan 0.000 0.547 148 G N 0.573 109.371 108.800 -0.004 0.000 2.320 148 G HA2 0.348 4.307 3.960 -0.002 0.000 0.296 148 G HA3 0.348 4.307 3.960 -0.002 0.000 0.296 148 G C -2.085 172.756 174.900 -0.099 0.000 1.306 148 G CA -1.065 44.011 45.100 -0.040 0.000 0.836 148 G HN 0.638 nan 8.290 nan 0.000 0.517 149 N N -1.377 117.226 118.700 -0.161 0.000 2.417 149 N HA 0.609 5.347 4.740 -0.002 0.000 0.300 149 N C -1.087 174.102 175.510 -0.536 0.000 1.102 149 N CA -0.672 52.161 53.050 -0.363 0.000 0.886 149 N CB 2.927 41.057 38.487 -0.595 0.000 1.203 149 N HN 0.278 nan 8.380 nan 0.000 0.496 150 V N 2.824 122.357 119.914 -0.635 0.000 2.407 150 V HA 0.249 4.368 4.120 -0.002 0.000 0.291 150 V C -1.175 174.606 176.094 -0.522 0.000 1.018 150 V CA -0.650 61.278 62.300 -0.620 0.000 0.842 150 V CB 0.281 31.643 31.823 -0.768 0.000 0.996 150 V HN 0.584 nan 8.190 nan 0.000 0.426 151 Y N 5.438 125.753 120.300 0.025 0.000 2.404 151 Y HA 0.527 5.076 4.550 -0.002 0.000 0.344 151 Y C 0.423 176.321 175.900 -0.004 0.000 0.995 151 Y CA -0.352 57.763 58.100 0.025 0.000 1.201 151 Y CB 0.555 39.031 38.460 0.027 0.000 1.151 151 Y HN 0.427 nan 8.280 nan 0.000 0.517 152 I N 5.707 126.269 120.570 -0.014 0.000 2.441 152 I HA 0.537 4.706 4.170 -0.002 0.000 0.295 152 I C -0.252 175.884 176.117 0.032 0.000 0.994 152 I CA -0.915 60.344 61.300 -0.068 0.000 1.144 152 I CB 1.693 39.515 38.000 -0.298 0.000 1.314 152 I HN 0.629 nan 8.210 nan 0.000 0.445 153 M N 5.023 124.651 119.600 0.047 0.000 2.470 153 M HA 0.791 5.270 4.480 -0.002 0.000 0.285 153 M C -1.448 174.858 176.300 0.009 0.000 1.213 153 M CA -0.522 54.817 55.300 0.065 0.000 0.901 153 M CB 2.186 34.827 32.600 0.068 0.000 1.718 153 M HN 0.558 nan 8.290 nan 0.000 0.469 154 A N 1.812 124.646 122.820 0.024 0.000 2.407 154 A HA 0.449 4.767 4.320 -0.002 0.000 0.248 154 A C -0.795 176.767 177.584 -0.038 0.000 1.082 154 A CA 0.114 52.136 52.037 -0.025 0.000 0.785 154 A CB 0.063 19.069 19.000 0.010 0.000 1.020 154 A HN 0.877 nan 8.150 nan 0.000 0.489 155 D N 1.015 121.369 120.400 -0.077 0.000 2.389 155 D HA 0.498 5.137 4.640 -0.002 0.000 0.256 155 D C 0.858 177.132 176.300 -0.043 0.000 1.239 155 D CA 0.192 54.159 54.000 -0.054 0.000 0.925 155 D CB 0.790 41.549 40.800 -0.068 0.000 1.145 155 D HN 0.506 nan 8.370 nan 0.000 0.542 156 K N 1.922 122.311 120.400 -0.018 0.000 1.973 156 K HA -0.004 4.315 4.320 -0.002 0.000 0.212 156 K C 1.829 178.428 176.600 -0.002 0.000 1.047 156 K CA 2.000 58.283 56.287 -0.007 0.000 0.937 156 K CB -1.706 30.795 32.500 0.001 0.000 0.721 156 K HN 0.593 nan 8.250 nan 0.000 0.440 157 Q N 0.588 120.389 119.800 0.001 0.000 2.683 157 Q HA 0.440 4.778 4.340 -0.002 0.000 0.199 157 Q C 1.037 177.040 176.000 0.006 0.000 1.057 157 Q CA 1.612 57.418 55.803 0.006 0.000 0.959 157 Q CB -1.720 nan 28.738 nan 0.000 1.683 157 Q HN 1.218 nan 8.270 nan 0.000 0.423 158 K N -0.123 120.281 120.400 0.007 0.000 1.658 158 K HA 0.131 4.449 4.320 -0.002 0.000 0.116 158 K C 0.491 177.101 176.600 0.016 0.000 2.136 158 K CA 0.678 56.972 56.287 0.011 0.000 0.963 158 K CB -1.358 nan 32.500 nan 0.000 2.269 158 K HN 1.400 nan 8.250 nan 0.000 0.354 159 N N -0.038 118.669 118.700 0.011 0.000 2.705 159 N HA -0.076 4.662 4.740 -0.002 0.000 0.255 159 N C 0.134 175.664 175.510 0.034 0.000 1.008 159 N CA 2.143 55.211 53.050 0.030 0.000 0.742 159 N CB -1.601 36.916 38.487 0.050 0.000 0.906 159 N HN 1.574 nan 8.380 nan 0.000 0.541 160 G N -0.871 107.886 108.800 -0.072 0.000 2.706 160 G HA2 0.692 4.650 3.960 -0.002 0.000 0.307 160 G HA3 0.692 4.650 3.960 -0.002 0.000 0.307 160 G C -0.561 174.095 174.900 -0.406 0.000 1.307 160 G CA -0.389 44.546 45.100 -0.275 0.000 0.790 160 G HN 0.679 nan 8.290 nan 0.000 0.503 161 I N -3.256 116.949 120.570 -0.609 0.000 3.002 161 I HA 0.871 5.039 4.170 -0.002 0.000 0.310 161 I C -0.792 175.181 176.117 -0.241 0.000 1.087 161 I CA -1.207 59.833 61.300 -0.433 0.000 1.017 161 I CB 2.317 39.941 38.000 -0.625 0.000 1.226 161 I HN 0.320 nan 8.210 nan 0.000 0.443 162 K N 2.204 122.535 120.400 -0.115 0.000 2.270 162 K HA 0.780 5.098 4.320 -0.002 0.000 0.255 162 K C -1.036 175.585 176.600 0.035 0.000 0.936 162 K CA -0.577 55.702 56.287 -0.014 0.000 0.809 162 K CB 2.147 34.661 32.500 0.024 0.000 1.131 162 K HN 0.506 nan 8.250 nan 0.000 0.427 163 V N 3.483 123.458 119.914 0.102 0.000 2.709 163 V HA 0.570 4.689 4.120 -0.002 0.000 0.308 163 V C -0.702 175.518 176.094 0.211 0.000 1.062 163 V CA -1.071 61.336 62.300 0.179 0.000 0.901 163 V CB 2.191 34.163 31.823 0.248 0.000 1.003 163 V HN 0.917 nan 8.190 nan 0.000 0.425 164 N N 4.114 122.967 118.700 0.255 0.000 2.235 164 N HA 0.797 5.536 4.740 -0.002 0.000 0.293 164 N C -1.331 174.397 175.510 0.363 0.000 1.083 164 N CA -0.288 52.833 53.050 0.117 0.000 0.801 164 N CB 3.183 41.645 38.487 -0.041 0.000 1.559 164 N HN 0.674 nan 8.380 nan 0.000 0.472 165 F N -1.629 118.285 119.950 -0.060 0.000 2.799 165 F HA 0.488 5.013 4.527 -0.003 0.000 0.316 165 F C -1.629 174.144 175.800 -0.044 0.000 1.155 165 F CA -1.120 56.874 58.000 -0.009 0.000 0.916 165 F CB 1.205 40.169 39.000 -0.060 0.000 1.294 165 F HN 0.100 nan 8.300 nan 0.000 0.447 166 K N 2.002 122.488 120.400 0.143 0.000 2.323 166 K HA 0.683 5.002 4.320 -0.002 0.000 0.259 166 K C -1.517 175.122 176.600 0.065 0.000 0.947 166 K CA -0.743 55.571 56.287 0.044 0.000 0.819 166 K CB 1.562 34.074 32.500 0.019 0.000 1.109 166 K HN 0.548 nan 8.250 nan 0.000 0.429 167 I N 3.386 123.963 120.570 0.012 0.000 2.404 167 I HA 0.336 4.504 4.170 -0.002 0.000 0.293 167 I C -0.258 175.698 176.117 -0.270 0.000 0.992 167 I CA -0.882 60.342 61.300 -0.128 0.000 1.149 167 I CB 1.653 39.566 38.000 -0.145 0.000 1.315 167 I HN 0.490 nan 8.210 nan 0.000 0.446 168 R N 5.194 125.502 120.500 -0.320 0.000 2.247 168 R HA 0.323 4.661 4.340 -0.002 0.000 0.329 168 R C -0.525 175.568 176.300 -0.345 0.000 1.014 168 R CA -0.449 55.499 56.100 -0.252 0.000 0.907 168 R CB 0.389 30.612 30.300 -0.129 0.000 1.146 168 R HN 0.411 nan 8.270 nan 0.000 0.499 169 H N 1.724 120.772 119.070 -0.038 0.000 2.580 169 H HA 0.121 4.675 4.556 -0.002 0.000 0.322 169 H C -0.130 175.189 175.328 -0.014 0.000 1.082 169 H CA -0.206 55.815 56.048 -0.045 0.000 1.383 169 H CB 0.930 30.714 29.762 0.036 0.000 1.450 169 H HN 0.479 nan 8.280 nan 0.000 0.505 170 N N 3.327 122.079 118.700 0.087 0.000 2.475 170 N HA 0.082 4.820 4.740 -0.002 0.000 0.267 170 N C 0.005 175.564 175.510 0.081 0.000 1.169 170 N CA -0.245 52.843 53.050 0.063 0.000 0.947 170 N CB 0.947 39.461 38.487 0.045 0.000 1.061 170 N HN 0.344 nan 8.380 nan 0.000 0.466 171 I N 1.782 122.391 120.570 0.066 0.000 2.532 171 I HA 0.005 4.173 4.170 -0.002 0.000 0.292 171 I C 1.427 177.573 176.117 0.049 0.000 1.014 171 I CA -0.276 61.058 61.300 0.057 0.000 1.340 171 I CB 1.047 39.075 38.000 0.048 0.000 1.422 171 I HN 0.535 nan 8.210 nan 0.000 0.528 172 E N 1.999 122.228 120.200 0.048 0.000 2.401 172 E HA -0.212 4.136 4.350 -0.002 0.000 0.199 172 E C 0.603 177.224 176.600 0.035 0.000 1.023 172 E CA 0.885 57.312 56.400 0.045 0.000 0.859 172 E CB -0.255 29.472 29.700 0.045 0.000 0.780 172 E HN 0.700 nan 8.360 nan 0.000 0.523 173 D N -0.458 119.960 120.400 0.031 0.000 2.340 173 D HA 0.045 4.683 4.640 -0.002 0.000 0.220 173 D C 1.358 177.672 176.300 0.024 0.000 1.039 173 D CA 0.613 54.627 54.000 0.025 0.000 0.866 173 D CB 0.298 41.111 40.800 0.022 0.000 0.913 173 D HN 0.212 nan 8.370 nan 0.000 0.523 174 G N -0.740 108.077 108.800 0.027 0.000 2.234 174 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.235 174 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.235 174 G C 0.559 175.473 174.900 0.023 0.000 0.997 174 G CA 0.288 45.402 45.100 0.024 0.000 0.623 174 G HN 0.568 nan 8.290 nan 0.000 0.514 175 S N -1.195 114.520 115.700 0.025 0.000 2.596 175 S HA 0.680 5.148 4.470 -0.002 0.000 0.262 175 S C 0.315 174.934 174.600 0.032 0.000 1.218 175 S CA 0.462 58.677 58.200 0.026 0.000 0.998 175 S CB 1.129 64.345 63.200 0.026 0.000 1.060 175 S HN 0.939 nan 8.310 nan 0.000 0.552 176 V N 1.837 121.771 119.914 0.035 0.000 2.709 176 V HA 0.455 4.573 4.120 -0.002 0.000 0.308 176 V C -0.949 175.186 176.094 0.068 0.000 1.062 176 V CA -0.638 61.688 62.300 0.043 0.000 0.901 176 V CB 1.785 33.620 31.823 0.019 0.000 1.003 176 V HN 0.799 nan 8.190 nan 0.000 0.425 177 Q N 3.741 123.609 119.800 0.114 0.000 2.425 177 Q HA 0.493 4.831 4.340 -0.002 0.000 0.254 177 Q C -1.075 175.038 176.000 0.188 0.000 1.032 177 Q CA -0.340 55.566 55.803 0.172 0.000 0.798 177 Q CB 1.285 30.159 28.738 0.227 0.000 1.210 177 Q HN 0.670 nan 8.270 nan 0.000 0.491 178 L N 3.131 124.421 121.223 0.112 0.000 2.416 178 L HA 0.621 4.959 4.340 -0.002 0.000 0.272 178 L C -0.874 176.023 176.870 0.045 0.000 1.161 178 L CA 0.477 55.346 54.840 0.048 0.000 0.845 178 L CB 0.807 42.875 42.059 0.016 0.000 1.119 178 L HN 0.724 nan 8.230 nan 0.000 0.464 179 A N 4.714 127.504 122.820 -0.050 0.000 2.363 179 A HA 0.439 4.757 4.320 -0.002 0.000 0.296 179 A C -0.948 176.530 177.584 -0.178 0.000 1.237 179 A CA -0.714 51.159 52.037 -0.272 0.000 0.773 179 A CB 0.227 19.083 19.000 -0.240 0.000 1.153 179 A HN 0.686 nan 8.150 nan 0.000 0.473 180 D N 1.927 122.202 120.400 -0.209 0.000 2.280 180 D HA 0.344 4.982 4.640 -0.002 0.000 0.243 180 D C -0.736 175.404 176.300 -0.267 0.000 1.129 180 D CA 0.442 54.367 54.000 -0.125 0.000 0.848 180 D CB 0.783 41.605 40.800 0.036 0.000 1.107 180 D HN 0.580 nan 8.370 nan 0.000 0.471 181 H N 1.851 120.566 119.070 -0.592 0.000 2.459 181 H HA 0.318 4.873 4.556 -0.003 0.000 0.332 181 H C -0.778 174.120 175.328 -0.717 0.000 1.094 181 H CA -0.264 55.364 56.048 -0.700 0.000 1.224 181 H CB 0.590 29.506 29.762 -1.410 0.000 1.449 181 H HN 0.295 nan 8.280 nan 0.000 0.484 182 Y N 1.526 121.766 120.300 -0.099 0.000 2.326 182 Y HA 0.298 4.847 4.550 -0.003 0.000 0.329 182 Y C -0.013 175.900 175.900 0.022 0.000 0.973 182 Y CA -0.711 57.388 58.100 -0.002 0.000 1.162 182 Y CB 1.627 40.119 38.460 0.053 0.000 1.147 182 Y HN 0.558 nan 8.280 nan 0.000 0.456 183 Q N 2.054 121.966 119.800 0.186 0.000 2.397 183 Q HA 0.816 5.155 4.340 -0.002 0.000 0.275 183 Q C -1.711 174.378 176.000 0.148 0.000 1.090 183 Q CA -0.739 55.172 55.803 0.180 0.000 0.809 183 Q CB 2.257 31.143 28.738 0.245 0.000 1.362 183 Q HN 0.768 nan 8.270 nan 0.000 0.431 184 Q N 1.900 121.774 119.800 0.125 0.000 2.347 184 Q HA 0.621 4.960 4.340 -0.002 0.000 0.271 184 Q C -1.810 174.234 176.000 0.075 0.000 1.064 184 Q CA -0.731 55.114 55.803 0.070 0.000 0.800 184 Q CB 1.778 30.552 28.738 0.060 0.000 1.304 184 Q HN 0.826 nan 8.270 nan 0.000 0.438 185 N N 0.491 119.176 118.700 -0.026 0.000 2.225 185 N HA 0.789 5.528 4.740 -0.002 0.000 0.298 185 N C -1.099 174.392 175.510 -0.033 0.000 1.076 185 N CA -0.321 52.733 53.050 0.007 0.000 0.792 185 N CB 2.537 40.986 38.487 -0.064 0.000 1.498 185 N HN 0.809 nan 8.380 nan 0.000 0.474 186 T N -1.858 112.820 114.554 0.206 0.000 2.993 186 T HA 0.546 4.895 4.350 -0.002 0.000 0.312 186 T C -3.131 171.787 174.700 0.363 0.000 1.115 186 T CA -1.982 60.266 62.100 0.247 0.000 1.027 186 T CB 1.981 70.931 68.868 0.136 0.000 1.116 186 T HN 0.131 nan 8.240 nan 0.000 0.464 187 P HA 0.210 nan 4.420 nan 0.000 0.267 187 P C 0.671 178.083 177.300 0.188 0.000 1.201 187 P CA -0.360 62.888 63.100 0.247 0.000 0.775 187 P CB 0.880 32.670 31.700 0.149 0.000 0.854 188 I N 0.196 120.859 120.570 0.154 0.000 2.333 188 I HA -0.043 4.126 4.170 -0.002 0.000 0.246 188 I C 1.764 177.930 176.117 0.082 0.000 1.106 188 I CA 1.201 62.568 61.300 0.112 0.000 1.411 188 I CB -0.569 37.485 38.000 0.089 0.000 1.082 188 I HN 0.461 nan 8.210 nan 0.000 0.420 189 G N -0.463 108.379 108.800 0.070 0.000 2.489 189 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.271 189 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.271 189 G C 0.082 175.012 174.900 0.051 0.000 1.427 189 G CA -0.098 45.033 45.100 0.052 0.000 1.057 189 G HN 0.103 nan 8.290 nan 0.000 0.532 190 D N -0.792 119.631 120.400 0.038 0.000 2.369 190 D HA 0.171 4.809 4.640 -0.002 0.000 0.211 190 D C 1.459 177.776 176.300 0.028 0.000 1.077 190 D CA 0.050 54.070 54.000 0.034 0.000 0.842 190 D CB 0.272 41.087 40.800 0.026 0.000 0.947 190 D HN 0.371 nan 8.370 nan 0.000 0.509 191 G N 1.650 110.466 108.800 0.027 0.000 2.606 191 G HA2 0.338 4.296 3.960 -0.002 0.000 0.252 191 G HA3 0.338 4.296 3.960 -0.002 0.000 0.252 191 G C -2.221 172.689 174.900 0.017 0.000 1.206 191 G CA -0.660 44.450 45.100 0.017 0.000 0.861 191 G HN -0.015 nan 8.290 nan 0.000 0.561 192 P HA 0.443 nan 4.420 nan 0.000 0.276 192 P C -0.262 177.029 177.300 -0.015 0.000 1.244 192 P CA -0.399 62.701 63.100 0.001 0.000 0.801 192 P CB 1.525 33.219 31.700 -0.009 0.000 1.006 193 V N -1.137 118.773 119.914 -0.006 0.000 3.181 193 V HA 0.575 4.693 4.120 -0.002 0.000 0.308 193 V C -0.927 175.162 176.094 -0.009 0.000 1.214 193 V CA -1.209 61.070 62.300 -0.036 0.000 1.053 193 V CB 1.589 33.430 31.823 0.029 0.000 1.069 193 V HN 0.266 nan 8.190 nan 0.000 0.441 194 L N 2.253 123.458 121.223 -0.030 0.000 2.307 194 L HA 0.517 4.856 4.340 -0.002 0.000 0.282 194 L C -0.468 176.436 176.870 0.057 0.000 1.051 194 L CA -0.561 54.263 54.840 -0.026 0.000 0.804 194 L CB 1.422 43.421 42.059 -0.100 0.000 1.197 194 L HN 0.459 nan 8.230 nan 0.000 0.431 195 L N 4.565 125.797 121.223 0.016 0.000 2.295 195 L HA 0.519 4.858 4.340 -0.002 0.000 0.285 195 L C -2.099 174.779 176.870 0.014 0.000 1.035 195 L CA -1.414 53.440 54.840 0.023 0.000 0.806 195 L CB 1.678 43.743 42.059 0.011 0.000 1.214 195 L HN 0.365 nan 8.230 nan 0.000 0.426 196 P HA 0.362 nan 4.420 nan 0.000 0.283 196 P C -1.057 176.407 177.300 0.273 0.000 1.278 196 P CA -0.666 62.572 63.100 0.231 0.000 0.834 196 P CB 1.513 33.392 31.700 0.299 0.000 1.150 197 D N 0.008 120.679 120.400 0.452 0.000 2.388 197 D HA 0.222 4.861 4.640 -0.002 0.000 0.254 197 D C 0.025 176.458 176.300 0.222 0.000 1.111 197 D CA -0.139 54.004 54.000 0.239 0.000 0.993 197 D CB 0.159 41.095 40.800 0.227 0.000 1.118 197 D HN 0.230 nan 8.370 nan 0.000 0.502 198 N N 1.208 120.018 118.700 0.183 0.000 2.458 198 N HA 0.138 4.877 4.740 -0.002 0.000 0.258 198 N C 0.029 175.717 175.510 0.296 0.000 1.219 198 N CA 0.496 53.683 53.050 0.227 0.000 0.902 198 N CB 0.287 38.867 38.487 0.155 0.000 1.076 198 N HN 0.434 nan 8.380 nan 0.000 0.455 199 H N -1.040 118.086 119.070 0.092 0.000 2.888 199 H HA 0.375 4.929 4.556 -0.003 0.000 0.267 199 H C -1.417 174.017 175.328 0.176 0.000 1.482 199 H CA -0.903 55.188 56.048 0.070 0.000 1.165 199 H CB 0.445 30.123 29.762 -0.141 0.000 1.866 199 H HN 0.562 nan 8.280 nan 0.000 0.599 200 Y N -0.583 119.605 120.300 -0.186 0.000 2.615 200 Y HA 0.703 5.251 4.550 -0.002 0.000 0.341 200 Y C -1.727 173.979 175.900 -0.323 0.000 1.089 200 Y CA -1.470 56.402 58.100 -0.380 0.000 1.049 200 Y CB 1.529 39.717 38.460 -0.453 0.000 1.296 200 Y HN 0.507 nan 8.280 nan 0.000 0.470 201 L N 2.696 123.769 121.223 -0.251 0.000 2.296 201 L HA 0.503 4.841 4.340 -0.002 0.000 0.286 201 L C -0.039 176.761 176.870 -0.118 0.000 1.023 201 L CA -0.928 53.759 54.840 -0.256 0.000 0.812 201 L CB 1.929 43.840 42.059 -0.247 0.000 1.223 201 L HN 0.812 nan 8.230 nan 0.000 0.421 202 S N 2.805 118.456 115.700 -0.082 0.000 2.430 202 S HA 0.475 4.943 4.470 -0.002 0.000 0.289 202 S C -0.368 174.214 174.600 -0.030 0.000 1.143 202 S CA -0.601 57.607 58.200 0.014 0.000 1.067 202 S CB 0.025 63.270 63.200 0.075 0.000 0.964 202 S HN 0.658 nan 8.310 nan 0.000 0.485 203 C N 4.628 123.905 119.300 -0.039 0.000 2.529 203 C HA 0.880 5.339 4.460 -0.002 0.000 0.329 203 C C -0.524 174.488 174.990 0.037 0.000 1.194 203 C CA -0.872 58.134 59.018 -0.020 0.000 1.779 203 C CB 0.943 28.635 27.740 -0.080 0.000 2.322 203 C HN 0.926 nan 8.230 nan 0.000 0.500 204 Q N 0.657 120.504 119.800 0.079 0.000 2.353 204 Q HA 0.760 5.099 4.340 -0.002 0.000 0.275 204 Q C -1.689 174.386 176.000 0.125 0.000 1.029 204 Q CA -0.293 55.581 55.803 0.119 0.000 0.848 204 Q CB 1.929 30.739 28.738 0.120 0.000 1.390 204 Q HN 0.709 nan 8.270 nan 0.000 0.401 205 S N 0.338 116.111 115.700 0.121 0.000 2.556 205 S HA 0.934 5.402 4.470 -0.002 0.000 0.271 205 S C -1.491 173.151 174.600 0.071 0.000 1.135 205 S CA -0.538 57.686 58.200 0.039 0.000 0.858 205 S CB 1.937 65.035 63.200 -0.169 0.000 1.114 205 S HN 0.902 nan 8.310 nan 0.000 0.468 206 A N 2.300 125.135 122.820 0.026 0.000 2.381 206 A HA 0.756 5.075 4.320 -0.002 0.000 0.299 206 A C -1.089 176.470 177.584 -0.041 0.000 1.049 206 A CA -0.646 51.404 52.037 0.022 0.000 0.715 206 A CB 0.683 19.718 19.000 0.057 0.000 1.222 206 A HN 0.741 nan 8.150 nan 0.000 0.428 207 L N 2.400 123.554 121.223 -0.115 0.000 2.325 207 L HA 0.722 5.060 4.340 -0.002 0.000 0.279 207 L C 0.687 177.508 176.870 -0.080 0.000 1.054 207 L CA -0.347 54.353 54.840 -0.233 0.000 0.804 207 L CB 1.660 43.264 42.059 -0.760 0.000 1.200 207 L HN 0.931 nan 8.230 nan 0.000 0.436 208 S N 1.925 117.668 115.700 0.072 0.000 2.794 208 S HA 0.775 5.244 4.470 -0.002 0.000 0.299 208 S C -1.006 173.696 174.600 0.170 0.000 1.179 208 S CA -0.955 57.344 58.200 0.165 0.000 0.838 208 S CB 2.674 65.922 63.200 0.080 0.000 1.206 208 S HN 0.480 nan 8.310 nan 0.000 0.523 209 K N 0.212 120.668 120.400 0.093 0.000 2.443 209 K HA 0.577 4.895 4.320 -0.002 0.000 0.251 209 K C -2.102 174.581 176.600 0.138 0.000 0.972 209 K CA -0.455 55.853 56.287 0.034 0.000 0.833 209 K CB 1.830 34.279 32.500 -0.086 0.000 1.317 209 K HN 0.773 nan 8.250 nan 0.000 0.441 210 D N 2.518 123.118 120.400 0.333 0.000 2.392 210 D HA 0.269 4.908 4.640 -0.002 0.000 0.228 210 D C -1.749 174.609 176.300 0.097 0.000 1.074 210 D CA -2.293 51.795 54.000 0.147 0.000 0.838 210 D CB 1.387 42.199 40.800 0.019 0.000 1.067 210 D HN 0.133 nan 8.370 nan 0.000 0.511 211 P HA -0.169 nan 4.420 nan 0.000 0.220 211 P C 0.391 177.693 177.300 0.003 0.000 1.144 211 P CA 1.164 64.281 63.100 0.029 0.000 0.800 211 P CB 0.199 31.909 31.700 0.015 0.000 0.772 212 N N -0.751 117.934 118.700 -0.026 0.000 2.402 212 N HA -0.032 4.706 4.740 -0.002 0.000 0.174 212 N C 0.648 176.103 175.510 -0.092 0.000 1.027 212 N CA 0.049 53.069 53.050 -0.051 0.000 0.891 212 N CB -0.039 38.418 38.487 -0.050 0.000 1.016 212 N HN 0.135 nan 8.380 nan 0.000 0.439 213 E N 1.869 121.965 120.200 -0.174 0.000 2.366 213 E HA 0.007 4.356 4.350 -0.002 0.000 0.266 213 E C 0.359 176.853 176.600 -0.175 0.000 1.015 213 E CA 0.237 56.452 56.400 -0.308 0.000 0.906 213 E CB 0.859 30.047 29.700 -0.853 0.000 0.979 213 E HN -0.205 nan 8.360 nan 0.000 0.443 214 K N 3.264 123.601 120.400 -0.105 0.000 2.352 214 K HA 0.217 4.536 4.320 -0.002 0.000 0.194 214 K C 0.461 177.073 176.600 0.020 0.000 1.038 214 K CA 0.218 56.492 56.287 -0.021 0.000 1.023 214 K CB 0.006 32.498 32.500 -0.013 0.000 0.840 214 K HN 0.482 nan 8.250 nan 0.000 0.519 215 R N 1.282 121.777 120.500 -0.008 0.000 2.577 215 R HA 0.189 4.527 4.340 -0.002 0.000 0.269 215 R C -0.214 176.228 176.300 0.237 0.000 1.084 215 R CA -0.550 55.599 56.100 0.081 0.000 1.163 215 R CB 0.264 30.596 30.300 0.054 0.000 1.100 215 R HN 0.078 nan 8.270 nan 0.000 0.547 216 D N 1.732 122.306 120.400 0.291 0.000 2.401 216 D HA 0.017 4.656 4.640 -0.002 0.000 0.254 216 D C -0.435 176.259 176.300 0.656 0.000 1.192 216 D CA 0.667 54.943 54.000 0.459 0.000 0.885 216 D CB 0.301 41.342 40.800 0.402 0.000 1.147 216 D HN 0.508 nan 8.370 nan 0.000 0.478 217 H N 1.347 120.496 119.070 0.131 0.000 2.928 217 H HA 0.570 5.125 4.556 -0.002 0.000 0.285 217 H C -1.477 173.121 175.328 -1.216 0.000 1.438 217 H CA -1.137 54.625 56.048 -0.478 0.000 1.176 217 H CB 1.075 30.698 29.762 -0.232 0.000 1.864 217 H HN 0.404 nan 8.280 nan 0.000 0.567 218 M N 1.764 120.745 119.600 -1.031 0.000 2.322 218 M HA 0.436 4.915 4.480 -0.002 0.000 0.285 218 M C -2.124 174.103 176.300 -0.120 0.000 1.119 218 M CA -0.729 54.183 55.300 -0.646 0.000 0.953 218 M CB 2.190 34.377 32.600 -0.689 0.000 1.701 218 M HN 0.372 nan 8.290 nan 0.000 0.479 219 V N 5.147 125.044 119.914 -0.028 0.000 2.427 219 V HA 0.616 4.734 4.120 -0.002 0.000 0.286 219 V C -0.882 175.224 176.094 0.020 0.000 1.034 219 V CA -0.652 61.652 62.300 0.006 0.000 0.893 219 V CB 1.546 33.380 31.823 0.019 0.000 0.982 219 V HN 0.766 nan 8.190 nan 0.000 0.452 220 L N 6.379 127.612 121.223 0.018 0.000 2.410 220 L HA 0.787 5.125 4.340 -0.002 0.000 0.270 220 L C -1.328 175.508 176.870 -0.056 0.000 0.983 220 L CA -0.424 54.423 54.840 0.012 0.000 0.822 220 L CB 1.806 43.942 42.059 0.128 0.000 1.285 220 L HN 0.601 nan 8.230 nan 0.000 0.409 221 L N 4.310 125.490 121.223 -0.071 0.000 2.349 221 L HA 0.712 5.050 4.340 -0.002 0.000 0.278 221 L C -1.050 175.719 176.870 -0.168 0.000 0.996 221 L CA 0.200 54.963 54.840 -0.127 0.000 0.825 221 L CB 1.555 43.600 42.059 -0.024 0.000 1.243 221 L HN 0.848 nan 8.230 nan 0.000 0.412 222 E N 3.820 123.779 120.200 -0.403 0.000 2.356 222 E HA 0.560 4.909 4.350 -0.002 0.000 0.275 222 E C -1.989 174.203 176.600 -0.681 0.000 0.904 222 E CA -0.602 55.605 56.400 -0.322 0.000 0.757 222 E CB 1.597 31.177 29.700 -0.199 0.000 1.232 222 E HN 0.498 nan 8.360 nan 0.000 0.442 223 F N 1.884 121.828 119.950 -0.010 0.000 2.561 223 F HA 0.562 5.087 4.527 -0.002 0.000 0.313 223 F C -0.804 174.986 175.800 -0.018 0.000 1.126 223 F CA -0.749 57.254 58.000 0.004 0.000 0.918 223 F CB 2.195 41.204 39.000 0.016 0.000 1.199 223 F HN 0.136 nan 8.300 nan 0.000 0.444 224 V N 1.637 121.625 119.914 0.124 0.000 2.777 224 V HA 0.660 4.779 4.120 -0.002 0.000 0.306 224 V C -0.873 175.215 176.094 -0.010 0.000 1.112 224 V CA -0.683 61.627 62.300 0.016 0.000 0.917 224 V CB 2.296 34.085 31.823 -0.056 0.000 1.018 224 V HN 0.800 nan 8.190 nan 0.000 0.426 225 T N 3.212 117.724 114.554 -0.069 0.000 2.928 225 T HA 0.679 5.028 4.350 -0.002 0.000 0.296 225 T C 0.021 174.565 174.700 -0.259 0.000 1.000 225 T CA -0.259 61.763 62.100 -0.131 0.000 0.989 225 T CB 1.742 70.572 68.868 -0.064 0.000 1.005 225 T HN 1.052 nan 8.240 nan 0.000 0.442 226 A N 2.487 125.052 122.820 -0.426 0.000 2.477 226 A HA 0.782 5.100 4.320 -0.002 0.000 0.246 226 A C 0.495 177.799 177.584 -0.466 0.000 1.078 226 A CA -0.043 51.661 52.037 -0.554 0.000 0.770 226 A CB -0.048 18.320 19.000 -1.054 0.000 1.011 226 A HN 1.186 nan 8.150 nan 0.000 0.494 227 A N 0.601 123.033 122.820 -0.647 0.000 2.525 227 A HA 0.838 5.157 4.320 -0.002 0.000 0.291 227 A C 0.862 178.051 177.584 -0.657 0.000 1.268 227 A CA -0.051 51.621 52.037 -0.610 0.000 0.712 227 A CB 0.070 18.703 19.000 -0.612 0.000 1.320 227 A HN 2.639 nan 8.150 nan 0.000 0.456 228 G N -1.433 107.197 108.800 -0.282 0.000 2.157 228 G HA2 -0.134 3.824 3.960 -0.002 0.000 0.248 228 G HA3 -0.134 3.824 3.960 -0.002 0.000 0.248 228 G C 0.033 174.962 174.900 0.050 0.000 0.979 228 G CA 0.557 45.698 45.100 0.069 0.000 0.650 228 G HN 0.920 nan 8.290 nan 0.000 0.529 229 I N 0.000 120.575 120.570 0.008 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.318 61.300 0.030 0.000 1.566 229 I CB 0.000 37.925 38.000 -0.125 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494