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 2wdt_1_C DATA FIRST_RESID 4 DATA SEQUENCE NDIWTPLESN PDSLYLYSCK LGQSKLKFVD IYGFNNDLLD MIPQPVQAVI DATA SEQUENCE FLYPVXXXXX XXXXXXXXXX XXXNFDNVWF IKQYIPNSCG TIALLHLYGN DATA SEQUENCE LRNKFELDKD SVLDDFFNKV NEMSAEKRGQ ELKNNKSIEN LHHEFCGQVE DATA SEQUENCE NRDDILDVDT HFIVFVQIEG KIIELDGRKD HPTVHCFTNG DNFLYDTGKI DATA SEQUENCE IQDKFIEKCK DDLRFSALAV IPND 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 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.624 175.510 0.190 0.000 1.280 4 N CA 0.000 53.109 53.050 0.098 0.000 0.885 4 N CB 0.000 38.517 38.487 0.051 0.000 1.341 5 D N 0.044 120.514 120.400 0.116 0.000 2.349 5 D HA 0.295 4.942 4.640 0.013 0.000 0.224 5 D C -0.114 176.250 176.300 0.107 0.000 1.029 5 D CA 0.455 54.499 54.000 0.073 0.000 0.879 5 D CB 0.335 41.142 40.800 0.012 0.000 0.906 5 D HN 0.345 nan 8.370 nan 0.000 0.528 6 I N 1.242 121.938 120.570 0.209 0.000 2.328 6 I HA 0.181 4.358 4.170 0.013 0.000 0.287 6 I C -0.549 175.809 176.117 0.402 0.000 1.012 6 I CA -0.681 60.748 61.300 0.215 0.000 1.195 6 I CB 0.745 38.810 38.000 0.108 0.000 1.350 6 I HN -0.267 nan 8.210 nan 0.000 0.464 7 W N 3.888 125.216 121.300 0.047 0.000 2.647 7 W HA 0.424 5.091 4.660 0.012 0.000 0.353 7 W C 0.233 176.877 176.519 0.210 0.000 1.080 7 W CA -0.942 56.516 57.345 0.189 0.000 1.208 7 W CB 1.259 30.718 29.460 -0.002 0.000 1.396 7 W HN 0.206 nan 8.180 nan 0.000 0.573 8 T N 5.156 120.046 114.554 0.560 0.000 2.832 8 T HA 0.231 4.589 4.350 0.013 0.000 0.296 8 T C -2.195 172.705 174.700 0.333 0.000 0.968 8 T CA -1.018 61.275 62.100 0.322 0.000 1.107 8 T CB 0.580 69.603 68.868 0.258 0.000 0.916 8 T HN -0.010 nan 8.240 nan 0.000 0.517 9 P HA 0.207 nan 4.420 nan 0.000 0.271 9 P C -0.421 176.939 177.300 0.099 0.000 1.218 9 P CA -0.444 62.770 63.100 0.189 0.000 0.780 9 P CB 0.741 32.522 31.700 0.135 0.000 0.901 10 L N 1.382 122.641 121.223 0.061 0.000 2.395 10 L HA 0.283 4.630 4.340 0.013 0.000 0.269 10 L C 1.218 178.170 176.870 0.136 0.000 1.133 10 L CA -0.406 54.422 54.840 -0.020 0.000 0.812 10 L CB 0.292 42.290 42.059 -0.101 0.000 1.125 10 L HN 0.448 nan 8.230 nan 0.000 0.452 11 E N 0.879 121.123 120.200 0.074 0.000 2.301 11 E HA 0.070 4.428 4.350 0.013 0.000 0.275 11 E C 0.043 176.704 176.600 0.101 0.000 1.030 11 E CA -0.555 55.889 56.400 0.074 0.000 0.852 11 E CB 1.038 30.755 29.700 0.029 0.000 1.060 11 E HN 0.597 nan 8.360 nan 0.000 0.401 12 S N 4.052 119.773 115.700 0.034 0.000 3.870 12 S HA 0.007 4.484 4.470 0.013 0.000 0.198 12 S C 0.021 174.609 174.600 -0.020 0.000 1.336 12 S CA -0.602 57.575 58.200 -0.039 0.000 1.049 12 S CB -0.492 62.614 63.200 -0.158 0.000 1.412 12 S HN 0.427 nan 8.310 nan 0.000 0.448 13 N N 2.073 120.768 118.700 -0.007 0.000 2.469 13 N HA 0.322 5.070 4.740 0.013 0.000 0.253 13 N C -2.155 173.346 175.510 -0.016 0.000 0.970 13 N CA -2.179 50.874 53.050 0.005 0.000 0.940 13 N CB 1.861 40.361 38.487 0.023 0.000 1.128 13 N HN 0.045 nan 8.380 nan 0.000 0.503 14 P HA -0.110 nan 4.420 nan 0.000 0.216 14 P C 0.465 177.831 177.300 0.110 0.000 1.153 14 P CA 1.236 64.374 63.100 0.065 0.000 0.858 14 P CB 0.494 32.267 31.700 0.121 0.000 0.789 15 D N -1.086 119.374 120.400 0.100 0.000 2.097 15 D HA -0.086 4.561 4.640 0.013 0.000 0.197 15 D C 2.098 178.483 176.300 0.142 0.000 0.984 15 D CA 1.289 55.371 54.000 0.137 0.000 0.826 15 D CB -0.835 40.029 40.800 0.106 0.000 0.973 15 D HN 0.081 nan 8.370 nan 0.000 0.460 16 S N 0.366 116.123 115.700 0.094 0.000 2.382 16 S HA -0.066 4.412 4.470 0.013 0.000 0.228 16 S C 2.197 176.797 174.600 -0.001 0.000 1.027 16 S CA 0.518 58.778 58.200 0.101 0.000 0.991 16 S CB -0.236 63.029 63.200 0.108 0.000 0.823 16 S HN 0.233 nan 8.310 nan 0.000 0.469 17 L N -0.263 120.930 121.223 -0.050 0.000 2.093 17 L HA -0.112 4.235 4.340 0.013 0.000 0.208 17 L C 2.372 179.228 176.870 -0.024 0.000 1.085 17 L CA 1.361 56.098 54.840 -0.172 0.000 0.755 17 L CB -0.522 41.139 42.059 -0.663 0.000 0.904 17 L HN 0.318 nan 8.230 nan 0.000 0.435 18 Y N 0.783 121.105 120.300 0.036 0.000 2.133 18 Y HA -0.225 4.332 4.550 0.012 0.000 0.287 18 Y C 2.337 178.215 175.900 -0.037 0.000 1.134 18 Y CA 1.468 59.659 58.100 0.151 0.000 1.133 18 Y CB -0.244 38.314 38.460 0.163 0.000 0.987 18 Y HN -0.030 nan 8.280 nan 0.000 0.502 19 L N -1.133 119.976 121.223 -0.189 0.000 2.046 19 L HA -0.261 4.086 4.340 0.013 0.000 0.208 19 L C 2.347 178.717 176.870 -0.833 0.000 1.077 19 L CA 1.584 56.171 54.840 -0.422 0.000 0.747 19 L CB -0.953 41.002 42.059 -0.172 0.000 0.896 19 L HN 0.301 nan 8.230 nan 0.000 0.432 20 Y N 1.077 120.671 120.300 -1.178 0.000 2.097 20 Y HA -0.280 4.277 4.550 0.012 0.000 0.282 20 Y C 2.829 178.441 175.900 -0.480 0.000 1.152 20 Y CA 1.399 58.860 58.100 -1.065 0.000 1.136 20 Y CB -0.713 37.391 38.460 -0.595 0.000 0.975 20 Y HN 0.087 nan 8.280 nan 0.000 0.498 21 S N -0.509 114.975 115.700 -0.359 0.000 2.365 21 S HA -0.273 4.205 4.470 0.013 0.000 0.225 21 S C 2.343 176.709 174.600 -0.390 0.000 1.039 21 S CA 1.526 59.533 58.200 -0.322 0.000 1.033 21 S CB -1.079 62.076 63.200 -0.075 0.000 0.887 21 S HN 0.627 nan 8.310 nan 0.000 0.447 22 C N 1.792 120.812 119.300 -0.467 0.000 2.413 22 C HA -0.024 4.443 4.460 0.013 0.000 0.276 22 C C 2.728 177.582 174.990 -0.228 0.000 1.236 22 C CA 0.509 59.298 59.018 -0.382 0.000 1.735 22 C CB -0.927 26.556 27.740 -0.429 0.000 2.031 22 C HN 0.477 nan 8.230 nan 0.000 0.474 23 K N 0.752 121.039 120.400 -0.189 0.000 2.152 23 K HA -0.043 4.285 4.320 0.013 0.000 0.206 23 K C 1.699 178.272 176.600 -0.046 0.000 1.048 23 K CA 1.199 57.460 56.287 -0.044 0.000 0.933 23 K CB -0.592 31.971 32.500 0.105 0.000 0.721 23 K HN 0.553 nan 8.250 nan 0.000 0.447 24 L N -0.898 120.249 121.223 -0.127 0.000 2.395 24 L HA -0.009 4.339 4.340 0.013 0.000 0.218 24 L C 1.203 177.986 176.870 -0.145 0.000 1.130 24 L CA 0.788 55.542 54.840 -0.143 0.000 0.826 24 L CB -0.014 41.892 42.059 -0.255 0.000 0.941 24 L HN 0.422 nan 8.230 nan 0.000 0.451 25 G N -0.226 108.473 108.800 -0.168 0.000 2.164 25 G HA2 -0.197 3.771 3.960 0.013 0.000 0.154 25 G HA3 -0.197 3.771 3.960 0.013 0.000 0.154 25 G C -0.066 174.712 174.900 -0.203 0.000 1.014 25 G CA -0.280 44.734 45.100 -0.143 0.000 0.683 25 G HN 0.248 nan 8.290 nan 0.000 0.500 26 Q N 1.121 120.724 119.800 -0.329 0.000 2.347 26 Q HA 0.663 5.010 4.340 0.013 0.000 0.265 26 Q C 0.709 176.493 176.000 -0.361 0.000 1.024 26 Q CA 0.152 55.698 55.803 -0.427 0.000 0.731 26 Q CB 1.405 29.592 28.738 -0.919 0.000 1.245 26 Q HN 0.495 nan 8.270 nan 0.000 0.472 27 S N 2.285 117.861 115.700 -0.207 0.000 2.559 27 S HA 0.236 4.713 4.470 0.013 0.000 0.226 27 S C 0.622 175.251 174.600 0.049 0.000 1.000 27 S CA -0.296 57.837 58.200 -0.112 0.000 0.948 27 S CB 0.228 63.392 63.200 -0.060 0.000 0.870 27 S HN 0.553 nan 8.310 nan 0.000 0.497 28 K N 0.466 120.853 120.400 -0.023 0.000 2.426 28 K HA 0.319 4.647 4.320 0.013 0.000 0.193 28 K C -0.488 176.040 176.600 -0.121 0.000 1.028 28 K CA 0.185 56.479 56.287 0.011 0.000 1.047 28 K CB 0.173 32.746 32.500 0.123 0.000 0.821 28 K HN 0.243 nan 8.250 nan 0.000 0.513 29 L N 1.353 122.488 121.223 -0.147 0.000 2.362 29 L HA 0.415 4.763 4.340 0.013 0.000 0.271 29 L C -0.328 176.465 176.870 -0.129 0.000 1.002 29 L CA -0.642 54.037 54.840 -0.269 0.000 0.818 29 L CB 1.663 43.516 42.059 -0.344 0.000 1.298 29 L HN 0.057 nan 8.230 nan 0.000 0.420 30 K N 0.517 120.746 120.400 -0.285 0.000 2.439 30 K HA 0.781 5.109 4.320 0.013 0.000 0.260 30 K C -1.611 174.724 176.600 -0.443 0.000 1.032 30 K CA -0.711 55.438 56.287 -0.231 0.000 0.882 30 K CB 2.027 34.407 32.500 -0.200 0.000 1.420 30 K HN 0.123 nan 8.250 nan 0.000 0.455 31 F N 0.250 120.212 119.950 0.020 0.000 2.540 31 F HA 0.571 5.105 4.527 0.012 0.000 0.317 31 F C -0.737 175.058 175.800 -0.008 0.000 1.104 31 F CA -0.996 57.021 58.000 0.028 0.000 0.913 31 F CB 2.450 41.493 39.000 0.073 0.000 1.170 31 F HN 0.247 nan 8.300 nan 0.000 0.450 32 V N 2.853 122.845 119.914 0.130 0.000 2.789 32 V HA 0.412 4.540 4.120 0.013 0.000 0.311 32 V C -0.968 175.117 176.094 -0.014 0.000 1.073 32 V CA -0.709 61.606 62.300 0.026 0.000 0.921 32 V CB 1.990 33.783 31.823 -0.049 0.000 1.009 32 V HN 0.656 nan 8.190 nan 0.000 0.426 33 D N 5.228 125.594 120.400 -0.056 0.000 2.458 33 D HA 0.231 4.879 4.640 0.013 0.000 0.243 33 D C 0.002 176.120 176.300 -0.303 0.000 1.146 33 D CA 0.749 54.693 54.000 -0.093 0.000 0.877 33 D CB 0.970 41.786 40.800 0.028 0.000 1.176 33 D HN 0.432 nan 8.370 nan 0.000 0.461 34 I N 3.284 123.726 120.570 -0.214 0.000 2.325 34 I HA -0.010 4.168 4.170 0.013 0.000 0.291 34 I C 0.628 176.610 176.117 -0.225 0.000 1.019 34 I CA -0.612 60.495 61.300 -0.322 0.000 1.302 34 I CB 0.732 38.549 38.000 -0.305 0.000 1.401 34 I HN 0.336 nan 8.210 nan 0.000 0.485 35 Y N 4.607 124.783 120.300 -0.206 0.000 2.490 35 Y HA 0.323 4.880 4.550 0.012 0.000 0.285 35 Y C 1.378 177.129 175.900 -0.247 0.000 1.117 35 Y CA -0.501 57.494 58.100 -0.175 0.000 1.262 35 Y CB -0.151 38.242 38.460 -0.112 0.000 1.043 35 Y HN 0.596 nan 8.280 nan 0.000 0.553 36 G N -2.395 106.257 108.800 -0.248 0.000 2.489 36 G HA2 0.315 4.282 3.960 0.013 0.000 0.291 36 G HA3 0.315 4.282 3.960 0.013 0.000 0.291 36 G C -0.897 173.717 174.900 -0.476 0.000 1.487 36 G CA -0.796 44.094 45.100 -0.350 0.000 0.795 36 G HN -0.036 nan 8.290 nan 0.000 0.513 37 F N 0.574 120.481 119.950 -0.072 0.000 2.695 37 F HA 0.206 4.739 4.527 0.010 0.000 0.303 37 F C 1.492 177.245 175.800 -0.078 0.000 1.091 37 F CA -0.541 57.387 58.000 -0.120 0.000 1.300 37 F CB 0.370 39.270 39.000 -0.166 0.000 1.071 37 F HN 0.467 nan 8.300 nan 0.000 0.578 38 N N 0.028 118.771 118.700 0.071 0.000 2.444 38 N HA -0.034 4.713 4.740 0.013 0.000 0.255 38 N C 0.601 176.159 175.510 0.080 0.000 1.255 38 N CA -0.061 53.029 53.050 0.068 0.000 0.933 38 N CB 0.380 38.893 38.487 0.044 0.000 1.143 38 N HN -0.131 nan 8.380 nan 0.000 0.453 39 N N 0.773 119.543 118.700 0.116 0.000 2.104 39 N HA -0.148 4.599 4.740 0.013 0.000 0.190 39 N C 0.421 176.015 175.510 0.141 0.000 1.024 39 N CA 1.319 54.482 53.050 0.188 0.000 0.853 39 N CB -0.366 38.201 38.487 0.133 0.000 1.008 39 N HN 0.633 nan 8.380 nan 0.000 0.424 40 D N -0.108 120.339 120.400 0.079 0.000 2.144 40 D HA -0.054 4.594 4.640 0.013 0.000 0.199 40 D C 1.855 178.186 176.300 0.052 0.000 0.984 40 D CA 0.632 54.668 54.000 0.060 0.000 0.834 40 D CB -0.080 40.745 40.800 0.041 0.000 0.955 40 D HN 0.252 nan 8.370 nan 0.000 0.465 41 L N -0.373 120.872 121.223 0.036 0.000 2.209 41 L HA 0.043 4.391 4.340 0.013 0.000 0.207 41 L C 2.180 179.018 176.870 -0.053 0.000 1.094 41 L CA 0.307 55.154 54.840 0.012 0.000 0.790 41 L CB -0.086 41.977 42.059 0.006 0.000 0.932 41 L HN 0.051 nan 8.230 nan 0.000 0.447 42 L N -0.459 120.726 121.223 -0.062 0.000 2.156 42 L HA -0.166 4.181 4.340 0.013 0.000 0.208 42 L C 1.898 178.718 176.870 -0.084 0.000 1.095 42 L CA 0.682 55.416 54.840 -0.177 0.000 0.770 42 L CB -0.555 41.283 42.059 -0.367 0.000 0.914 42 L HN 0.244 nan 8.230 nan 0.000 0.439 43 D N 0.086 120.541 120.400 0.093 0.000 2.265 43 D HA -0.196 4.451 4.640 0.013 0.000 0.208 43 D C 2.132 178.462 176.300 0.050 0.000 0.977 43 D CA 1.327 55.408 54.000 0.135 0.000 0.871 43 D CB -0.061 40.812 40.800 0.121 0.000 0.925 43 D HN 0.351 nan 8.370 nan 0.000 0.485 44 M N -0.117 119.483 119.600 -0.000 0.000 2.492 44 M HA -0.006 4.481 4.480 0.013 0.000 0.262 44 M C 0.200 176.461 176.300 -0.065 0.000 1.090 44 M CA 0.335 55.621 55.300 -0.024 0.000 1.110 44 M CB 0.512 33.096 32.600 -0.026 0.000 1.407 44 M HN -0.161 nan 8.290 nan 0.000 0.470 45 I N 1.990 122.505 120.570 -0.091 0.000 2.496 45 I HA 0.185 4.362 4.170 0.013 0.000 0.285 45 I C -1.995 174.097 176.117 -0.041 0.000 1.080 45 I CA -2.622 58.618 61.300 -0.100 0.000 1.404 45 I CB -0.351 37.568 38.000 -0.135 0.000 1.403 45 I HN -0.089 nan 8.210 nan 0.000 0.539 46 P HA 0.206 nan 4.420 nan 0.000 0.272 46 P C -0.579 176.726 177.300 0.010 0.000 1.223 46 P CA -0.443 62.652 63.100 -0.007 0.000 0.784 46 P CB 0.718 32.409 31.700 -0.015 0.000 0.923 47 Q N 1.407 121.226 119.800 0.032 0.000 2.301 47 Q HA 0.490 4.838 4.340 0.013 0.000 0.267 47 Q C -2.172 173.858 176.000 0.049 0.000 1.035 47 Q CA -1.660 54.175 55.803 0.054 0.000 0.856 47 Q CB 1.087 29.871 28.738 0.077 0.000 1.337 47 Q HN 0.420 nan 8.270 nan 0.000 0.450 48 P HA 0.271 nan 4.420 nan 0.000 0.297 48 P C -0.594 176.750 177.300 0.073 0.000 1.319 48 P CA -0.471 62.677 63.100 0.080 0.000 0.810 48 P CB 0.962 32.713 31.700 0.085 0.000 0.947 49 V N 4.432 124.405 119.914 0.099 0.000 2.521 49 V HA -0.013 4.114 4.120 0.013 0.000 0.286 49 V C 1.560 177.692 176.094 0.063 0.000 1.034 49 V CA 0.219 62.587 62.300 0.114 0.000 1.045 49 V CB 0.823 32.767 31.823 0.202 0.000 0.974 49 V HN 0.554 nan 8.190 nan 0.000 0.480 50 Q N 3.079 122.867 119.800 -0.020 0.000 2.373 50 Q HA 0.421 4.769 4.340 0.013 0.000 0.210 50 Q C 0.516 176.374 176.000 -0.237 0.000 0.913 50 Q CA 0.845 56.566 55.803 -0.136 0.000 0.911 50 Q CB 0.976 29.663 28.738 -0.086 0.000 1.040 50 Q HN 0.890 nan 8.270 nan 0.000 0.521 51 A N -0.357 122.491 122.820 0.046 0.000 2.601 51 A HA 0.605 4.933 4.320 0.013 0.000 0.291 51 A C -1.496 176.347 177.584 0.432 0.000 1.075 51 A CA -0.550 51.644 52.037 0.262 0.000 0.671 51 A CB 1.375 20.451 19.000 0.127 0.000 1.277 51 A HN -0.090 nan 8.150 nan 0.000 0.417 52 V N 2.448 122.649 119.914 0.477 0.000 2.443 52 V HA 0.374 4.502 4.120 0.013 0.000 0.293 52 V C -0.565 175.764 176.094 0.393 0.000 1.021 52 V CA -0.518 61.986 62.300 0.340 0.000 0.848 52 V CB 1.410 33.333 31.823 0.166 0.000 0.998 52 V HN 0.694 nan 8.190 nan 0.000 0.424 53 I N 5.198 125.967 120.570 0.332 0.000 2.441 53 I HA 0.379 4.557 4.170 0.013 0.000 0.287 53 I C -0.464 175.828 176.117 0.292 0.000 1.049 53 I CA 0.088 61.566 61.300 0.297 0.000 1.381 53 I CB 0.860 39.021 38.000 0.269 0.000 1.409 53 I HN 0.554 nan 8.210 nan 0.000 0.523 54 F N 7.732 127.708 119.950 0.043 0.000 2.557 54 F HA 0.563 5.096 4.527 0.010 0.000 0.316 54 F C -1.480 174.290 175.800 -0.050 0.000 1.141 54 F CA -1.007 57.027 58.000 0.057 0.000 0.922 54 F CB 1.304 40.416 39.000 0.186 0.000 1.194 54 F HN 0.121 nan 8.300 nan 0.000 0.443 55 L N 7.584 128.462 121.223 -0.575 0.000 2.329 55 L HA 0.595 4.943 4.340 0.013 0.000 0.279 55 L C -1.028 175.412 176.870 -0.717 0.000 1.014 55 L CA -0.793 53.679 54.840 -0.613 0.000 0.814 55 L CB 1.466 43.230 42.059 -0.492 0.000 1.257 55 L HN 0.610 nan 8.230 nan 0.000 0.424 56 Y N 1.447 121.329 120.300 -0.697 0.000 2.638 56 Y HA 0.804 5.360 4.550 0.011 0.000 0.335 56 Y C -3.054 172.579 175.900 -0.445 0.000 1.155 56 Y CA -3.223 54.431 58.100 -0.744 0.000 1.046 56 Y CB 0.862 39.012 38.460 -0.517 0.000 1.303 56 Y HN 0.335 nan 8.280 nan 0.000 0.460 57 P HA 0.278 nan 4.420 nan 0.000 0.271 57 P C -0.854 176.396 177.300 -0.085 0.000 1.216 57 P CA -0.023 62.934 63.100 -0.237 0.000 0.771 57 P CB 1.610 33.204 31.700 -0.177 0.000 0.864 78 F N -0.493 119.419 119.950 -0.063 0.000 2.973 78 F HA -0.301 4.233 4.527 0.012 0.000 0.299 78 F C 1.072 176.875 175.800 0.004 0.000 0.737 78 F CA 0.556 58.531 58.000 -0.043 0.000 1.151 78 F CB -1.104 37.844 39.000 -0.086 0.000 1.440 78 F HN 0.393 nan 8.300 nan 0.000 0.367 79 D N 0.952 121.414 120.400 0.103 0.000 2.218 79 D HA -0.119 4.528 4.640 0.013 0.000 0.204 79 D C 1.866 178.233 176.300 0.112 0.000 0.976 79 D CA 1.622 55.680 54.000 0.096 0.000 0.853 79 D CB -0.354 40.475 40.800 0.049 0.000 0.939 79 D HN 0.653 nan 8.370 nan 0.000 0.481 80 N N 0.339 119.105 118.700 0.110 0.000 2.322 80 N HA -0.031 4.717 4.740 0.013 0.000 0.194 80 N C -0.348 175.259 175.510 0.162 0.000 1.126 80 N CA 0.039 53.158 53.050 0.116 0.000 0.845 80 N CB 0.492 39.030 38.487 0.085 0.000 0.976 80 N HN -0.065 nan 8.380 nan 0.000 0.475 81 V N 1.062 121.100 119.914 0.206 0.000 2.448 81 V HA 0.264 4.392 4.120 0.013 0.000 0.295 81 V C -0.995 175.283 176.094 0.307 0.000 1.025 81 V CA -1.116 61.333 62.300 0.248 0.000 0.859 81 V CB 1.673 33.639 31.823 0.239 0.000 0.988 81 V HN 0.243 nan 8.190 nan 0.000 0.431 82 W N 6.271 127.674 121.300 0.171 0.000 2.345 82 W HA 0.607 5.274 4.660 0.012 0.000 0.308 82 W C -0.954 175.788 176.519 0.371 0.000 1.273 82 W CA -0.269 57.203 57.345 0.212 0.000 1.243 82 W CB 0.819 30.355 29.460 0.126 0.000 1.260 82 W HN 0.483 nan 8.180 nan 0.000 0.509 83 F N 8.096 127.871 119.950 -0.291 0.000 2.563 83 F HA 0.676 5.210 4.527 0.012 0.000 0.316 83 F C -1.378 174.122 175.800 -0.500 0.000 1.076 83 F CA -1.761 56.157 58.000 -0.136 0.000 0.921 83 F CB 1.222 40.159 39.000 -0.105 0.000 1.209 83 F HN 0.192 nan 8.300 nan 0.000 0.462 84 I N 5.332 125.355 120.570 -0.912 0.000 2.656 84 I HA 0.344 4.522 4.170 0.013 0.000 0.292 84 I C -1.370 174.191 176.117 -0.925 0.000 1.144 84 I CA -0.763 60.035 61.300 -0.836 0.000 1.038 84 I CB 1.479 39.123 38.000 -0.594 0.000 1.244 84 I HN 0.410 nan 8.210 nan 0.000 0.420 85 K N 5.776 125.773 120.400 -0.672 0.000 2.185 85 K HA 0.233 4.560 4.320 0.013 0.000 0.271 85 K C -0.683 175.469 176.600 -0.747 0.000 1.013 85 K CA -0.270 55.608 56.287 -0.681 0.000 0.943 85 K CB 1.302 33.446 32.500 -0.593 0.000 0.998 85 K HN 0.622 nan 8.250 nan 0.000 0.468 86 Q N 2.167 121.543 119.800 -0.708 0.000 2.278 86 Q HA 0.169 4.516 4.340 0.013 0.000 0.257 86 Q C -0.520 175.024 176.000 -0.759 0.000 0.928 86 Q CA -0.041 55.417 55.803 -0.575 0.000 0.932 86 Q CB 0.579 29.133 28.738 -0.307 0.000 1.221 86 Q HN 0.615 nan 8.270 nan 0.000 0.434 87 Y N 2.768 122.958 120.300 -0.184 0.000 2.467 87 Y HA 0.297 4.854 4.550 0.013 0.000 0.259 87 Y C -0.002 175.768 175.900 -0.218 0.000 1.084 87 Y CA -0.488 57.513 58.100 -0.166 0.000 1.275 87 Y CB 1.131 39.513 38.460 -0.130 0.000 1.208 87 Y HN 0.456 nan 8.280 nan 0.000 0.511 88 I N 2.514 122.939 120.570 -0.242 0.000 2.304 88 I HA 0.171 4.349 4.170 0.013 0.000 0.291 88 I C -1.767 174.143 176.117 -0.345 0.000 1.018 88 I CA -1.907 59.160 61.300 -0.388 0.000 1.260 88 I CB 1.333 38.821 38.000 -0.852 0.000 1.390 88 I HN -0.115 nan 8.210 nan 0.000 0.475 89 P HA -0.135 nan 4.420 nan 0.000 0.216 89 P C 0.642 177.866 177.300 -0.125 0.000 1.153 89 P CA 1.361 64.375 63.100 -0.144 0.000 0.858 89 P CB 0.143 31.791 31.700 -0.087 0.000 0.789 90 N N -1.593 117.039 118.700 -0.112 0.000 2.313 90 N HA 0.013 4.760 4.740 0.013 0.000 0.207 90 N C 0.864 176.357 175.510 -0.028 0.000 1.141 90 N CA 0.336 53.386 53.050 0.001 0.000 0.830 90 N CB -0.400 38.167 38.487 0.133 0.000 1.008 90 N HN 0.170 nan 8.380 nan 0.000 0.481 91 S N -0.978 114.541 115.700 -0.301 0.000 2.593 91 S HA -0.045 4.433 4.470 0.013 0.000 0.217 91 S C 2.186 176.686 174.600 -0.167 0.000 0.966 91 S CA -0.104 57.856 58.200 -0.400 0.000 0.914 91 S CB -0.926 61.692 63.200 -0.971 0.000 0.776 91 S HN 0.481 nan 8.310 nan 0.000 0.523 92 C N 0.554 119.798 119.300 -0.094 0.000 2.419 92 C HA 0.206 4.673 4.460 0.013 0.000 0.281 92 C C 2.718 177.543 174.990 -0.276 0.000 1.336 92 C CA 0.300 59.282 59.018 -0.061 0.000 1.770 92 C CB -1.821 26.014 27.740 0.159 0.000 1.929 92 C HN 0.542 nan 8.230 nan 0.000 0.509 93 G N 0.569 109.076 108.800 -0.489 0.000 2.402 93 G HA2 -0.082 3.885 3.960 0.013 0.000 0.216 93 G HA3 -0.082 3.885 3.960 0.013 0.000 0.216 93 G C 1.744 176.329 174.900 -0.524 0.000 1.162 93 G CA 1.511 45.877 45.100 -1.224 0.000 0.777 93 G HN 0.516 nan 8.290 nan 0.000 0.539 94 T N 1.421 115.933 114.554 -0.070 0.000 2.821 94 T HA -0.016 4.342 4.350 0.013 0.000 0.267 94 T C 2.374 177.033 174.700 -0.068 0.000 1.046 94 T CA 0.523 62.677 62.100 0.090 0.000 1.139 94 T CB -0.095 69.015 68.868 0.403 0.000 0.871 94 T HN 0.080 nan 8.240 nan 0.000 0.454 95 I N 1.663 122.159 120.570 -0.124 0.000 2.208 95 I HA -0.175 4.003 4.170 0.013 0.000 0.245 95 I C 2.883 178.940 176.117 -0.099 0.000 1.097 95 I CA 1.218 62.422 61.300 -0.160 0.000 1.363 95 I CB -1.424 36.474 38.000 -0.170 0.000 1.051 95 I HN 0.191 nan 8.210 nan 0.000 0.413 96 A N 0.902 123.677 122.820 -0.074 0.000 1.883 96 A HA -0.207 4.121 4.320 0.013 0.000 0.217 96 A C 2.195 179.784 177.584 0.009 0.000 1.186 96 A CA 1.451 53.518 52.037 0.051 0.000 0.624 96 A CB -0.791 18.241 19.000 0.053 0.000 0.822 96 A HN 0.294 nan 8.150 nan 0.000 0.444 97 L N -0.329 120.826 121.223 -0.114 0.000 2.046 97 L HA -0.125 4.223 4.340 0.013 0.000 0.208 97 L C 2.523 179.269 176.870 -0.207 0.000 1.077 97 L CA 1.364 56.052 54.840 -0.252 0.000 0.747 97 L CB -1.069 40.860 42.059 -0.216 0.000 0.896 97 L HN 0.377 nan 8.230 nan 0.000 0.432 98 L N -1.831 119.359 121.223 -0.055 0.000 2.046 98 L HA -0.245 4.103 4.340 0.013 0.000 0.208 98 L C 2.688 179.648 176.870 0.150 0.000 1.077 98 L CA 0.972 55.859 54.840 0.078 0.000 0.747 98 L CB -0.776 41.339 42.059 0.093 0.000 0.896 98 L HN 0.355 nan 8.230 nan 0.000 0.432 99 H N -0.487 118.726 119.070 0.239 0.000 2.352 99 H HA -0.181 4.383 4.556 0.013 0.000 0.299 99 H C 2.065 177.450 175.328 0.095 0.000 1.097 99 H CA 1.666 57.884 56.048 0.284 0.000 1.311 99 H CB -0.174 29.719 29.762 0.219 0.000 1.377 99 H HN 0.172 nan 8.280 nan 0.000 0.504 100 L N 0.233 121.486 121.223 0.050 0.000 1.988 100 L HA -0.179 4.169 4.340 0.013 0.000 0.207 100 L C 2.018 178.816 176.870 -0.119 0.000 1.071 100 L CA 1.624 56.389 54.840 -0.126 0.000 0.744 100 L CB -0.927 40.896 42.059 -0.394 0.000 0.893 100 L HN 0.063 nan 8.230 nan 0.000 0.433 101 Y N -0.115 120.201 120.300 0.027 0.000 2.314 101 Y HA 0.099 4.657 4.550 0.013 0.000 0.293 101 Y C 2.508 178.213 175.900 -0.326 0.000 1.129 101 Y CA 0.638 58.711 58.100 -0.046 0.000 1.201 101 Y CB -1.517 36.980 38.460 0.061 0.000 0.999 101 Y HN 0.249 nan 8.280 nan 0.000 0.541 102 G N -0.287 108.239 108.800 -0.457 0.000 2.471 102 G HA2 -0.194 3.774 3.960 0.013 0.000 0.219 102 G HA3 -0.194 3.774 3.960 0.013 0.000 0.219 102 G C 1.448 176.023 174.900 -0.542 0.000 1.125 102 G CA 0.659 44.988 45.100 -1.286 0.000 0.775 102 G HN 0.330 nan 8.290 nan 0.000 0.548 103 N N -0.193 118.429 118.700 -0.130 0.000 2.280 103 N HA 0.094 4.842 4.740 0.013 0.000 0.192 103 N C 0.455 175.977 175.510 0.019 0.000 1.109 103 N CA 0.039 53.103 53.050 0.023 0.000 0.855 103 N CB 0.806 39.375 38.487 0.136 0.000 0.974 103 N HN 0.110 nan 8.380 nan 0.000 0.482 104 L N 0.726 121.957 121.223 0.014 0.000 2.959 104 L HA 0.194 4.541 4.340 0.013 0.000 0.259 104 L C 1.808 178.733 176.870 0.092 0.000 1.185 104 L CA 0.349 55.261 54.840 0.120 0.000 0.998 104 L CB 0.033 42.230 42.059 0.231 0.000 1.337 104 L HN 0.105 nan 8.230 nan 0.000 0.555 105 R N -2.120 118.351 120.500 -0.048 0.000 2.307 105 R HA 0.067 4.414 4.340 0.013 0.000 0.199 105 R C 0.757 177.029 176.300 -0.046 0.000 1.000 105 R CA 0.776 56.832 56.100 -0.074 0.000 1.023 105 R CB -0.003 30.154 30.300 -0.237 0.000 0.908 105 R HN 0.137 nan 8.270 nan 0.000 0.473 106 N N 1.093 119.767 118.700 -0.043 0.000 2.439 106 N HA -0.003 4.745 4.740 0.013 0.000 0.176 106 N C 1.238 176.689 175.510 -0.098 0.000 1.029 106 N CA 0.741 53.759 53.050 -0.054 0.000 0.886 106 N CB 0.139 38.599 38.487 -0.045 0.000 1.057 106 N HN 0.209 nan 8.380 nan 0.000 0.437 107 K N -0.614 119.714 120.400 -0.120 0.000 2.103 107 K HA 0.087 4.414 4.320 0.013 0.000 0.204 107 K C -0.691 175.527 176.600 -0.637 0.000 1.052 107 K CA 0.909 56.991 56.287 -0.342 0.000 0.945 107 K CB 0.176 32.503 32.500 -0.288 0.000 0.722 107 K HN 0.017 nan 8.250 nan 0.000 0.443 108 F N 1.769 121.702 119.950 -0.028 0.000 2.716 108 F HA 0.196 4.731 4.527 0.013 0.000 0.354 108 F C -0.711 175.061 175.800 -0.047 0.000 1.168 108 F CA -1.211 56.769 58.000 -0.033 0.000 1.045 108 F CB 1.255 40.240 39.000 -0.025 0.000 1.311 108 F HN -0.010 nan 8.300 nan 0.000 0.477 109 E N 3.156 123.400 120.200 0.074 0.000 2.366 109 E HA 0.495 4.853 4.350 0.013 0.000 0.266 109 E C -0.936 175.675 176.600 0.019 0.000 1.051 109 E CA -0.668 55.750 56.400 0.030 0.000 0.884 109 E CB 1.482 31.184 29.700 0.004 0.000 1.006 109 E HN 0.526 nan 8.360 nan 0.000 0.417 110 L N 2.239 123.470 121.223 0.012 0.000 2.395 110 L HA 0.165 4.513 4.340 0.013 0.000 0.269 110 L C 0.173 177.040 176.870 -0.004 0.000 1.133 110 L CA -0.692 54.145 54.840 -0.006 0.000 0.812 110 L CB 0.462 42.550 42.059 0.049 0.000 1.125 110 L HN 0.555 nan 8.230 nan 0.000 0.452 111 D N 2.303 122.687 120.400 -0.026 0.000 2.472 111 D HA 0.009 4.657 4.640 0.013 0.000 0.237 111 D C 0.161 176.462 176.300 0.000 0.000 1.141 111 D CA 0.178 54.168 54.000 -0.016 0.000 0.875 111 D CB 0.450 41.233 40.800 -0.030 0.000 1.192 111 D HN 0.170 nan 8.370 nan 0.000 0.450 112 K N 1.897 122.300 120.400 0.006 0.000 2.412 112 K HA -0.014 4.313 4.320 0.013 0.000 0.281 112 K C -0.130 176.478 176.600 0.012 0.000 1.027 112 K CA 0.128 56.423 56.287 0.014 0.000 0.989 112 K CB 0.510 33.017 32.500 0.013 0.000 0.935 112 K HN 0.351 nan 8.250 nan 0.000 0.475 113 D N 0.069 120.480 120.400 0.019 0.000 3.076 113 D HA -0.155 4.493 4.640 0.013 0.000 0.218 113 D C 0.058 176.366 176.300 0.013 0.000 1.156 113 D CA 1.209 55.220 54.000 0.018 0.000 0.921 113 D CB -1.331 39.478 40.800 0.015 0.000 1.113 113 D HN 0.637 nan 8.370 nan 0.000 0.418 114 S N -1.573 114.131 115.700 0.007 0.000 2.634 114 S HA 0.444 4.921 4.470 0.013 0.000 0.261 114 S C 1.733 176.331 174.600 -0.004 0.000 1.271 114 S CA -0.405 57.791 58.200 -0.007 0.000 0.985 114 S CB 1.928 65.112 63.200 -0.027 0.000 0.968 114 S HN -0.082 nan 8.310 nan 0.000 0.568 115 V N 1.055 120.958 119.914 -0.017 0.000 2.282 115 V HA -0.181 3.947 4.120 0.013 0.000 0.249 115 V C 2.378 178.441 176.094 -0.051 0.000 1.057 115 V CA 1.986 64.273 62.300 -0.020 0.000 1.032 115 V CB -1.035 30.772 31.823 -0.027 0.000 0.645 115 V HN 0.776 nan 8.190 nan 0.000 0.447 116 L N -0.418 120.743 121.223 -0.104 0.000 2.156 116 L HA -0.144 4.204 4.340 0.013 0.000 0.208 116 L C 2.337 179.149 176.870 -0.097 0.000 1.095 116 L CA 1.732 56.443 54.840 -0.214 0.000 0.770 116 L CB -0.601 41.360 42.059 -0.163 0.000 0.914 116 L HN 0.414 nan 8.230 nan 0.000 0.439 117 D N 0.279 120.705 120.400 0.043 0.000 2.104 117 D HA -0.222 4.425 4.640 0.013 0.000 0.194 117 D C 1.705 178.062 176.300 0.095 0.000 0.994 117 D CA 1.412 55.481 54.000 0.116 0.000 0.830 117 D CB 0.138 40.980 40.800 0.071 0.000 0.959 117 D HN 0.169 nan 8.370 nan 0.000 0.452 118 D N -0.683 119.751 120.400 0.056 0.000 2.104 118 D HA -0.182 4.466 4.640 0.013 0.000 0.194 118 D C 1.851 178.192 176.300 0.068 0.000 0.994 118 D CA 0.639 54.675 54.000 0.059 0.000 0.830 118 D CB -0.634 40.199 40.800 0.055 0.000 0.959 118 D HN 0.272 nan 8.370 nan 0.000 0.452 119 F N 0.708 120.584 119.950 -0.124 0.000 2.069 119 F HA -0.227 4.308 4.527 0.013 0.000 0.298 119 F C 2.083 177.844 175.800 -0.064 0.000 1.113 119 F CA 1.327 59.230 58.000 -0.162 0.000 1.214 119 F CB -0.378 38.413 39.000 -0.347 0.000 0.978 119 F HN -0.172 nan 8.300 nan 0.000 0.474 120 F N 0.914 120.919 119.950 0.091 0.000 2.134 120 F HA -0.193 4.341 4.527 0.012 0.000 0.299 120 F C 2.353 178.150 175.800 -0.005 0.000 1.097 120 F CA 1.344 59.346 58.000 0.004 0.000 1.264 120 F CB -1.539 37.439 39.000 -0.036 0.000 1.001 120 F HN -0.000 nan 8.300 nan 0.000 0.479 121 N N 0.607 119.418 118.700 0.186 0.000 2.069 121 N HA -0.222 4.525 4.740 0.013 0.000 0.191 121 N C 1.931 177.473 175.510 0.053 0.000 1.031 121 N CA 1.439 54.553 53.050 0.106 0.000 0.852 121 N CB -0.593 37.942 38.487 0.079 0.000 1.018 121 N HN 0.306 nan 8.380 nan 0.000 0.423 122 K N 1.005 121.404 120.400 -0.001 0.000 2.057 122 K HA -0.078 4.249 4.320 0.013 0.000 0.207 122 K C 1.444 178.000 176.600 -0.073 0.000 1.049 122 K CA 1.252 57.513 56.287 -0.043 0.000 0.931 122 K CB 0.125 32.584 32.500 -0.069 0.000 0.714 122 K HN 0.170 nan 8.250 nan 0.000 0.440 123 V N -1.135 118.695 119.914 -0.140 0.000 3.444 123 V HA 0.149 4.276 4.120 0.013 0.000 0.308 123 V C 1.108 177.238 176.094 0.061 0.000 1.371 123 V CA 0.389 62.620 62.300 -0.115 0.000 1.141 123 V CB -0.263 31.353 31.823 -0.346 0.000 1.037 123 V HN 0.205 nan 8.190 nan 0.000 0.433 124 N N 2.106 120.877 118.700 0.118 0.000 2.166 124 N HA -0.123 4.625 4.740 0.013 0.000 0.186 124 N C 1.577 177.158 175.510 0.118 0.000 1.019 124 N CA 1.747 54.910 53.050 0.187 0.000 0.856 124 N CB 0.028 38.611 38.487 0.159 0.000 0.993 124 N HN 0.647 nan 8.380 nan 0.000 0.426 125 E N -0.578 119.663 120.200 0.068 0.000 2.444 125 E HA 0.093 4.451 4.350 0.013 0.000 0.191 125 E C -0.114 176.504 176.600 0.030 0.000 1.041 125 E CA 0.027 56.456 56.400 0.049 0.000 0.883 125 E CB 0.197 29.922 29.700 0.040 0.000 1.024 125 E HN 0.491 nan 8.360 nan 0.000 0.470 126 M N 1.178 120.788 119.600 0.017 0.000 2.342 126 M HA 0.132 4.620 4.480 0.013 0.000 0.332 126 M C 0.755 177.045 176.300 -0.015 0.000 1.166 126 M CA -0.504 54.795 55.300 -0.003 0.000 1.086 126 M CB 1.381 33.969 32.600 -0.020 0.000 1.541 126 M HN -0.129 nan 8.290 nan 0.000 0.462 127 S N 1.476 117.173 115.700 -0.005 0.000 2.580 127 S HA 0.214 4.691 4.470 0.013 0.000 0.266 127 S C 1.143 175.720 174.600 -0.039 0.000 1.354 127 S CA -0.171 58.029 58.200 -0.001 0.000 1.008 127 S CB 0.806 64.019 63.200 0.022 0.000 0.898 127 S HN 0.780 nan 8.310 nan 0.000 0.555 128 A N 0.887 123.687 122.820 -0.034 0.000 1.948 128 A HA -0.175 4.153 4.320 0.013 0.000 0.220 128 A C 2.180 179.717 177.584 -0.078 0.000 1.177 128 A CA 1.909 53.879 52.037 -0.111 0.000 0.636 128 A CB -1.230 17.793 19.000 0.039 0.000 0.815 128 A HN 1.024 nan 8.150 nan 0.000 0.449 129 E N -0.308 119.911 120.200 0.031 0.000 2.023 129 E HA -0.260 4.097 4.350 0.013 0.000 0.196 129 E C 2.124 178.808 176.600 0.139 0.000 1.003 129 E CA 1.653 58.143 56.400 0.150 0.000 0.809 129 E CB -0.197 29.575 29.700 0.119 0.000 0.755 129 E HN 0.610 nan 8.360 nan 0.000 0.449 130 K N 0.181 120.614 120.400 0.055 0.000 2.148 130 K HA -0.137 4.191 4.320 0.013 0.000 0.204 130 K C 2.334 178.960 176.600 0.043 0.000 1.050 130 K CA 0.975 57.284 56.287 0.037 0.000 0.942 130 K CB 0.050 32.557 32.500 0.012 0.000 0.724 130 K HN 0.032 nan 8.250 nan 0.000 0.446 131 R N -0.557 119.949 120.500 0.009 0.000 2.080 131 R HA -0.124 4.224 4.340 0.013 0.000 0.236 131 R C 2.430 178.809 176.300 0.132 0.000 1.137 131 R CA 1.583 57.696 56.100 0.022 0.000 0.943 131 R CB -0.641 29.604 30.300 -0.092 0.000 0.846 131 R HN 0.330 nan 8.270 nan 0.000 0.431 132 G N 0.151 109.002 108.800 0.084 0.000 2.462 132 G HA2 -0.301 3.666 3.960 0.013 0.000 0.220 132 G HA3 -0.301 3.666 3.960 0.013 0.000 0.220 132 G C 1.321 176.381 174.900 0.266 0.000 1.121 132 G CA 0.532 45.700 45.100 0.114 0.000 0.758 132 G HN 0.292 nan 8.290 nan 0.000 0.559 133 Q N -0.554 119.387 119.800 0.235 0.000 2.137 133 Q HA 0.065 4.413 4.340 0.013 0.000 0.198 133 Q C 2.393 178.469 176.000 0.127 0.000 0.960 133 Q CA 1.198 57.079 55.803 0.129 0.000 0.847 133 Q CB -0.062 28.689 28.738 0.022 0.000 0.915 133 Q HN 0.501 nan 8.270 nan 0.000 0.448 134 E N 0.118 120.408 120.200 0.149 0.000 2.058 134 E HA -0.219 4.139 4.350 0.013 0.000 0.194 134 E C 1.634 178.415 176.600 0.302 0.000 0.997 134 E CA 1.011 57.528 56.400 0.194 0.000 0.801 134 E CB -0.308 29.483 29.700 0.152 0.000 0.746 134 E HN 0.289 nan 8.360 nan 0.000 0.450 135 L N 1.723 123.158 121.223 0.355 0.000 1.990 135 L HA -0.230 4.118 4.340 0.013 0.000 0.213 135 L C 2.231 179.191 176.870 0.151 0.000 1.072 135 L CA 2.727 57.692 54.840 0.207 0.000 0.755 135 L CB -0.802 41.302 42.059 0.075 0.000 0.889 135 L HN 0.264 nan 8.230 nan 0.000 0.432 136 K N -1.383 119.090 120.400 0.121 0.000 2.280 136 K HA -0.151 4.177 4.320 0.013 0.000 0.202 136 K C 0.909 177.600 176.600 0.152 0.000 1.047 136 K CA 1.707 58.054 56.287 0.101 0.000 0.942 136 K CB -0.418 32.116 32.500 0.056 0.000 0.739 136 K HN 0.434 nan 8.250 nan 0.000 0.457 137 N N 0.980 119.764 118.700 0.139 0.000 2.230 137 N HA -0.033 4.714 4.740 0.013 0.000 0.202 137 N C -0.548 175.039 175.510 0.128 0.000 1.119 137 N CA 0.025 53.147 53.050 0.120 0.000 0.851 137 N CB 0.185 38.726 38.487 0.090 0.000 0.990 137 N HN 0.216 nan 8.380 nan 0.000 0.497 138 N N 1.648 120.441 118.700 0.155 0.000 2.469 138 N HA 0.035 4.782 4.740 0.013 0.000 0.239 138 N C 0.911 176.481 175.510 0.100 0.000 1.053 138 N CA 0.031 53.159 53.050 0.129 0.000 0.937 138 N CB 1.238 39.801 38.487 0.127 0.000 1.163 138 N HN -0.163 nan 8.380 nan 0.000 0.509 139 K N 1.865 122.305 120.400 0.067 0.000 2.155 139 K HA 0.007 4.334 4.320 0.013 0.000 0.203 139 K C 1.562 178.167 176.600 0.008 0.000 1.052 139 K CA 1.288 57.593 56.287 0.030 0.000 0.948 139 K CB -0.016 32.493 32.500 0.016 0.000 0.728 139 K HN 0.523 nan 8.250 nan 0.000 0.448 140 S N 0.194 115.908 115.700 0.023 0.000 2.383 140 S HA -0.076 4.402 4.470 0.013 0.000 0.227 140 S C 2.032 176.651 174.600 0.032 0.000 1.026 140 S CA 1.129 59.342 58.200 0.021 0.000 0.981 140 S CB -0.453 62.764 63.200 0.027 0.000 0.818 140 S HN 0.236 nan 8.310 nan 0.000 0.472 141 I N 1.964 122.554 120.570 0.034 0.000 2.252 141 I HA -0.170 4.008 4.170 0.013 0.000 0.245 141 I C 2.918 179.058 176.117 0.039 0.000 1.102 141 I CA 1.533 62.872 61.300 0.064 0.000 1.385 141 I CB -0.350 37.653 38.000 0.005 0.000 1.064 141 I HN 0.398 nan 8.210 nan 0.000 0.414 142 E N 1.241 121.404 120.200 -0.062 0.000 2.058 142 E HA -0.256 4.101 4.350 0.013 0.000 0.194 142 E C 1.935 178.415 176.600 -0.199 0.000 0.997 142 E CA 1.513 57.680 56.400 -0.389 0.000 0.801 142 E CB 0.077 29.578 29.700 -0.333 0.000 0.746 142 E HN 0.424 nan 8.360 nan 0.000 0.450 143 N N 0.551 119.192 118.700 -0.098 0.000 2.084 143 N HA -0.158 4.589 4.740 0.013 0.000 0.190 143 N C 2.029 177.514 175.510 -0.042 0.000 1.030 143 N CA 0.998 54.009 53.050 -0.066 0.000 0.849 143 N CB -0.361 38.094 38.487 -0.053 0.000 1.012 143 N HN 0.229 nan 8.380 nan 0.000 0.423 144 L N -0.150 121.084 121.223 0.018 0.000 2.056 144 L HA -0.160 4.188 4.340 0.013 0.000 0.207 144 L C 2.354 179.130 176.870 -0.156 0.000 1.078 144 L CA 1.095 55.985 54.840 0.083 0.000 0.749 144 L CB -0.586 41.662 42.059 0.316 0.000 0.901 144 L HN 0.295 nan 8.230 nan 0.000 0.433 145 H N -0.181 118.668 119.070 -0.367 0.000 2.321 145 H HA -0.256 4.307 4.556 0.012 0.000 0.295 145 H C 2.003 176.918 175.328 -0.688 0.000 1.102 145 H CA 2.268 57.890 56.048 -0.711 0.000 1.266 145 H CB -0.012 29.434 29.762 -0.527 0.000 1.363 145 H HN 0.375 nan 8.280 nan 0.000 0.492 146 H N -0.533 118.411 119.070 -0.210 0.000 2.556 146 H HA 0.054 4.618 4.556 0.013 0.000 0.268 146 H C 1.555 176.706 175.328 -0.295 0.000 0.996 146 H CA 0.863 56.780 56.048 -0.218 0.000 1.157 146 H CB 0.302 29.931 29.762 -0.221 0.000 1.355 146 H HN 0.602 nan 8.280 nan 0.000 0.597 147 E N -0.447 119.549 120.200 -0.340 0.000 2.385 147 E HA -0.001 4.357 4.350 0.013 0.000 0.194 147 E C -0.026 176.044 176.600 -0.884 0.000 1.013 147 E CA 0.466 56.490 56.400 -0.627 0.000 0.866 147 E CB 0.384 29.576 29.700 -0.846 0.000 0.832 147 E HN 0.444 nan 8.360 nan 0.000 0.500 148 F N -0.165 119.570 119.950 -0.357 0.000 2.772 148 F HA 0.169 4.703 4.527 0.012 0.000 0.316 148 F C 0.702 176.285 175.800 -0.360 0.000 1.114 148 F CA -0.981 56.816 58.000 -0.338 0.000 1.191 148 F CB 0.040 38.805 39.000 -0.392 0.000 1.065 148 F HN 0.035 nan 8.300 nan 0.000 0.534 149 C N -0.337 118.801 119.300 -0.269 0.000 2.396 149 C HA 0.820 5.287 4.460 0.013 0.000 0.359 149 C C 1.465 176.391 174.990 -0.107 0.000 1.307 149 C CA -0.946 57.917 59.018 -0.257 0.000 2.392 149 C CB 0.052 27.607 27.740 -0.309 0.000 2.245 149 C HN 0.537 nan 8.230 nan 0.000 0.615 150 G N 0.716 109.480 108.800 -0.059 0.000 2.287 150 G HA2 0.286 4.254 3.960 0.013 0.000 0.235 150 G HA3 0.286 4.254 3.960 0.013 0.000 0.235 150 G C -0.154 174.735 174.900 -0.019 0.000 1.258 150 G CA 0.197 45.285 45.100 -0.019 0.000 0.884 150 G HN 1.073 nan 8.290 nan 0.000 0.518 151 Q N 0.826 120.616 119.800 -0.017 0.000 2.289 151 Q HA 0.351 4.698 4.340 0.013 0.000 0.273 151 Q C 0.525 176.524 176.000 -0.003 0.000 1.029 151 Q CA -0.429 55.366 55.803 -0.014 0.000 0.896 151 Q CB 0.990 29.719 28.738 -0.014 0.000 1.182 151 Q HN 0.653 nan 8.270 nan 0.000 0.385 152 V N 1.142 121.057 119.914 0.001 0.000 3.463 152 V HA 0.490 4.618 4.120 0.013 0.000 0.302 152 V C 0.079 176.174 176.094 0.002 0.000 1.097 152 V CA -0.026 62.278 62.300 0.007 0.000 1.003 152 V CB 1.663 33.496 31.823 0.017 0.000 1.229 152 V HN 1.035 nan 8.190 nan 0.000 0.444 153 E N 0.012 120.214 120.200 0.004 0.000 2.550 153 E HA 0.214 4.572 4.350 0.013 0.000 0.206 153 E C -0.527 176.074 176.600 0.001 0.000 0.845 153 E CA 0.358 56.759 56.400 0.001 0.000 1.461 153 E CB 0.708 30.408 29.700 0.001 0.000 1.452 153 E HN 0.988 nan 8.360 nan 0.000 0.780 154 N N -0.533 118.170 118.700 0.004 0.000 2.853 154 N HA 0.107 4.855 4.740 0.013 0.000 0.258 154 N C 0.324 175.839 175.510 0.008 0.000 1.444 154 N CA -0.836 52.217 53.050 0.004 0.000 0.837 154 N CB 0.628 39.117 38.487 0.003 0.000 1.489 154 N HN -0.183 nan 8.380 nan 0.000 0.529 155 R N -0.157 120.347 120.500 0.007 0.000 2.152 155 R HA -0.086 4.262 4.340 0.013 0.000 0.232 155 R C -0.420 175.888 176.300 0.014 0.000 1.117 155 R CA 1.493 57.599 56.100 0.010 0.000 0.981 155 R CB -0.614 29.690 30.300 0.007 0.000 0.870 155 R HN 0.667 nan 8.270 nan 0.000 0.451 156 D N 1.383 121.790 120.400 0.011 0.000 2.219 156 D HA -0.123 4.525 4.640 0.013 0.000 0.205 156 D C 0.981 177.290 176.300 0.015 0.000 0.970 156 D CA 0.955 54.961 54.000 0.010 0.000 0.851 156 D CB -0.184 40.619 40.800 0.006 0.000 0.943 156 D HN 0.299 nan 8.370 nan 0.000 0.488 157 D N 0.447 120.858 120.400 0.017 0.000 2.221 157 D HA -0.074 4.573 4.640 0.013 0.000 0.204 157 D C 2.030 178.353 176.300 0.039 0.000 0.982 157 D CA 0.600 54.614 54.000 0.024 0.000 0.857 157 D CB 0.104 40.917 40.800 0.022 0.000 0.934 157 D HN 0.357 nan 8.370 nan 0.000 0.475 158 I N -0.804 119.792 120.570 0.042 0.000 3.790 158 I HA 0.024 4.201 4.170 0.013 0.000 0.305 158 I C 1.771 177.919 176.117 0.052 0.000 1.253 158 I CA 0.212 61.549 61.300 0.062 0.000 1.355 158 I CB 0.533 38.575 38.000 0.070 0.000 1.137 158 I HN -0.136 nan 8.210 nan 0.000 0.435 159 L N -0.328 120.914 121.223 0.033 0.000 2.590 159 L HA 0.188 4.535 4.340 0.013 0.000 0.227 159 L C 0.259 177.137 176.870 0.012 0.000 1.099 159 L CA 0.335 55.188 54.840 0.023 0.000 0.872 159 L CB 0.255 42.324 42.059 0.017 0.000 1.088 159 L HN 0.070 nan 8.230 nan 0.000 0.479 160 D N 0.793 121.199 120.400 0.011 0.000 2.607 160 D HA 0.230 4.878 4.640 0.013 0.000 0.318 160 D C -0.948 175.350 176.300 -0.003 0.000 1.212 160 D CA -0.024 53.977 54.000 0.001 0.000 0.861 160 D CB 0.689 41.489 40.800 0.001 0.000 1.064 160 D HN -0.247 nan 8.370 nan 0.000 0.500 161 V N 2.327 122.238 119.914 -0.005 0.000 2.398 161 V HA 0.393 4.521 4.120 0.013 0.000 0.286 161 V C 0.056 176.130 176.094 -0.033 0.000 1.026 161 V CA -0.711 61.584 62.300 -0.009 0.000 0.868 161 V CB 1.806 33.636 31.823 0.011 0.000 0.982 161 V HN 0.343 nan 8.190 nan 0.000 0.443 162 D N 1.133 121.505 120.400 -0.047 0.000 2.819 162 D HA 0.196 4.843 4.640 0.013 0.000 0.326 162 D C -0.081 176.151 176.300 -0.113 0.000 1.408 162 D CA -0.247 53.710 54.000 -0.072 0.000 0.811 162 D CB 0.710 41.477 40.800 -0.055 0.000 1.148 162 D HN 0.386 nan 8.370 nan 0.000 0.457 163 T N -0.111 114.374 114.554 -0.115 0.000 2.848 163 T HA 0.318 4.676 4.350 0.013 0.000 0.285 163 T C -1.275 173.343 174.700 -0.137 0.000 0.995 163 T CA -0.511 61.479 62.100 -0.183 0.000 0.970 163 T CB 1.827 70.601 68.868 -0.157 0.000 0.976 163 T HN 0.180 nan 8.240 nan 0.000 0.441 164 H N 1.422 120.215 119.070 -0.462 0.000 2.544 164 H HA 0.719 5.282 4.556 0.012 0.000 0.342 164 H C -1.589 173.586 175.328 -0.255 0.000 1.185 164 H CA -1.196 54.625 56.048 -0.378 0.000 1.264 164 H CB 0.864 30.287 29.762 -0.566 0.000 1.607 164 H HN 0.464 nan 8.280 nan 0.000 0.550 165 F N 4.451 124.141 119.950 -0.434 0.000 2.745 165 F HA 0.353 4.889 4.527 0.014 0.000 0.343 165 F C -1.125 174.425 175.800 -0.416 0.000 1.196 165 F CA -0.854 56.968 58.000 -0.296 0.000 1.021 165 F CB 0.232 39.167 39.000 -0.108 0.000 1.297 165 F HN 0.514 nan 8.300 nan 0.000 0.486 166 I N 3.092 123.671 120.570 0.015 0.000 3.206 166 I HA 0.888 5.066 4.170 0.013 0.000 0.313 166 I C -1.826 174.355 176.117 0.106 0.000 1.103 166 I CA -1.309 59.986 61.300 -0.008 0.000 0.985 166 I CB 2.139 40.071 38.000 -0.113 0.000 1.240 166 I HN 0.290 nan 8.210 nan 0.000 0.464 167 V N 2.485 122.403 119.914 0.007 0.000 2.709 167 V HA 0.561 4.689 4.120 0.013 0.000 0.308 167 V C -1.460 174.576 176.094 -0.096 0.000 1.062 167 V CA -0.426 61.923 62.300 0.080 0.000 0.901 167 V CB 2.032 33.954 31.823 0.165 0.000 1.003 167 V HN 0.607 nan 8.190 nan 0.000 0.425 168 F N 6.043 126.099 119.950 0.177 0.000 2.427 168 F HA 0.733 5.267 4.527 0.012 0.000 0.346 168 F C 0.262 176.270 175.800 0.346 0.000 1.120 168 F CA -0.517 57.616 58.000 0.221 0.000 1.033 168 F CB 1.953 41.035 39.000 0.137 0.000 1.126 168 F HN 0.505 nan 8.300 nan 0.000 0.462 169 V N 0.793 120.959 119.914 0.420 0.000 3.074 169 V HA 0.581 4.709 4.120 0.013 0.000 0.314 169 V C -1.026 175.132 176.094 0.106 0.000 1.117 169 V CA -0.969 61.434 62.300 0.171 0.000 1.014 169 V CB 1.877 33.758 31.823 0.098 0.000 1.057 169 V HN 0.778 nan 8.190 nan 0.000 0.438 170 Q N 2.469 122.131 119.800 -0.231 0.000 2.340 170 Q HA 0.594 4.942 4.340 0.013 0.000 0.259 170 Q C -1.177 174.816 176.000 -0.012 0.000 0.964 170 Q CA -0.623 55.110 55.803 -0.116 0.000 0.900 170 Q CB 1.558 30.096 28.738 -0.332 0.000 1.228 170 Q HN 0.907 nan 8.270 nan 0.000 0.449 171 I N 2.765 123.378 120.570 0.073 0.000 2.619 171 I HA 0.275 4.452 4.170 0.013 0.000 0.292 171 I C -0.618 175.556 176.117 0.094 0.000 1.100 171 I CA -0.416 60.930 61.300 0.076 0.000 1.043 171 I CB 1.809 39.864 38.000 0.092 0.000 1.239 171 I HN 0.927 nan 8.210 nan 0.000 0.420 172 E N 5.529 125.776 120.200 0.078 0.000 2.122 172 E HA -0.238 4.119 4.350 0.013 0.000 0.198 172 E C 1.021 177.697 176.600 0.127 0.000 1.352 172 E CA 0.895 57.345 56.400 0.084 0.000 0.705 172 E CB -1.458 28.287 29.700 0.076 0.000 1.084 172 E HN 1.313 nan 8.360 nan 0.000 0.337 173 G N 0.032 108.911 108.800 0.132 0.000 2.148 173 G HA2 -0.357 3.610 3.960 0.013 0.000 0.254 173 G HA3 -0.357 3.610 3.960 0.013 0.000 0.254 173 G C 0.076 175.149 174.900 0.288 0.000 0.981 173 G CA 0.896 46.111 45.100 0.193 0.000 0.670 173 G HN 0.295 nan 8.290 nan 0.000 0.528 174 K N -0.620 119.906 120.400 0.211 0.000 2.375 174 K HA 0.732 5.059 4.320 0.013 0.000 0.249 174 K C 0.197 176.912 176.600 0.191 0.000 0.942 174 K CA -0.854 55.524 56.287 0.153 0.000 0.806 174 K CB 1.758 34.292 32.500 0.057 0.000 1.227 174 K HN 0.144 nan 8.250 nan 0.000 0.430 175 I N 4.031 124.730 120.570 0.215 0.000 2.352 175 I HA 0.244 4.422 4.170 0.013 0.000 0.290 175 I C -0.379 175.939 176.117 0.335 0.000 1.036 175 I CA -0.398 61.104 61.300 0.337 0.000 1.336 175 I CB 0.474 38.651 38.000 0.294 0.000 1.407 175 I HN 0.274 nan 8.210 nan 0.000 0.497 176 I N 6.351 127.132 120.570 0.352 0.000 2.406 176 I HA 0.293 4.470 4.170 0.013 0.000 0.290 176 I C 0.060 176.346 176.117 0.281 0.000 0.999 176 I CA -0.474 60.991 61.300 0.274 0.000 1.124 176 I CB 1.688 39.796 38.000 0.181 0.000 1.289 176 I HN 0.652 nan 8.210 nan 0.000 0.441 177 E N 7.217 127.559 120.200 0.236 0.000 2.200 177 E HA 0.469 4.827 4.350 0.013 0.000 0.283 177 E C -1.543 174.987 176.600 -0.116 0.000 1.015 177 E CA -0.543 55.812 56.400 -0.075 0.000 0.819 177 E CB 1.240 30.982 29.700 0.071 0.000 1.081 177 E HN 0.514 nan 8.360 nan 0.000 0.397 178 L N 4.769 125.875 121.223 -0.195 0.000 2.294 178 L HA 0.367 4.714 4.340 0.013 0.000 0.283 178 L C -0.617 176.188 176.870 -0.109 0.000 1.015 178 L CA -0.645 54.058 54.840 -0.227 0.000 0.831 178 L CB 1.414 43.194 42.059 -0.465 0.000 1.217 178 L HN 0.483 nan 8.230 nan 0.000 0.420 179 D N 2.165 122.614 120.400 0.082 0.000 2.575 179 D HA 0.251 4.898 4.640 0.013 0.000 0.250 179 D C 0.889 177.371 176.300 0.304 0.000 1.279 179 D CA -0.461 53.664 54.000 0.208 0.000 0.925 179 D CB 2.194 43.142 40.800 0.247 0.000 1.261 179 D HN 0.512 nan 8.370 nan 0.000 0.567 180 G N 2.782 111.712 108.800 0.216 0.000 2.625 180 G HA2 -0.182 3.786 3.960 0.013 0.000 0.214 180 G HA3 -0.182 3.786 3.960 0.013 0.000 0.214 180 G C 1.260 176.128 174.900 -0.052 0.000 1.132 180 G CA 0.224 45.306 45.100 -0.030 0.000 0.782 180 G HN 0.454 nan 8.290 nan 0.000 0.538 181 R N -0.325 120.213 120.500 0.062 0.000 2.275 181 R HA 0.154 4.502 4.340 0.013 0.000 0.199 181 R C 0.808 177.142 176.300 0.058 0.000 0.989 181 R CA 0.252 56.356 56.100 0.006 0.000 1.016 181 R CB 0.172 30.456 30.300 -0.027 0.000 0.918 181 R HN 0.240 nan 8.270 nan 0.000 0.473 182 K N 0.087 120.573 120.400 0.143 0.000 2.098 182 K HA 0.028 4.355 4.320 0.013 0.000 0.244 182 K C 0.271 176.935 176.600 0.106 0.000 1.014 182 K CA -0.380 55.972 56.287 0.107 0.000 0.917 182 K CB 0.805 33.360 32.500 0.091 0.000 1.072 182 K HN -0.232 nan 8.250 nan 0.000 0.477 183 D N -0.299 120.061 120.400 -0.067 0.000 2.289 183 D HA -0.027 4.620 4.640 0.013 0.000 0.207 183 D C -0.307 175.586 176.300 -0.679 0.000 0.966 183 D CA 1.171 55.006 54.000 -0.276 0.000 0.868 183 D CB 0.399 40.981 40.800 -0.363 0.000 0.943 183 D HN 0.309 nan 8.370 nan 0.000 0.514 184 H N -1.619 117.158 119.070 -0.487 0.000 3.016 184 H HA 0.328 4.892 4.556 0.012 0.000 0.362 184 H C -2.383 172.139 175.328 -1.343 0.000 1.233 184 H CA -1.744 53.649 56.048 -1.091 0.000 1.124 184 H CB 1.129 30.391 29.762 -0.833 0.000 1.850 184 H HN -0.165 nan 8.280 nan 0.000 0.549 185 P HA 0.024 nan 4.420 nan 0.000 0.267 185 P C -0.324 176.612 177.300 -0.607 0.000 1.201 185 P CA 0.193 62.750 63.100 -0.904 0.000 0.775 185 P CB 0.438 31.704 31.700 -0.723 0.000 0.854 186 T N 1.431 115.836 114.554 -0.249 0.000 2.770 186 T HA 0.332 4.689 4.350 0.013 0.000 0.283 186 T C -0.169 174.475 174.700 -0.093 0.000 0.988 186 T CA -0.469 61.540 62.100 -0.152 0.000 0.957 186 T CB 0.552 69.328 68.868 -0.154 0.000 0.930 186 T HN 0.000 nan 8.240 nan 0.000 0.443 187 V N 5.000 124.890 119.914 -0.039 0.000 2.406 187 V HA 0.218 4.346 4.120 0.013 0.000 0.272 187 V C 0.771 176.753 176.094 -0.187 0.000 1.043 187 V CA -0.369 61.915 62.300 -0.027 0.000 0.915 187 V CB 0.810 32.636 31.823 0.005 0.000 0.988 187 V HN 0.917 nan 8.190 nan 0.000 0.466 188 H N 3.127 122.216 119.070 0.032 0.000 2.334 188 H HA 0.269 4.832 4.556 0.013 0.000 0.315 188 H C 0.695 175.975 175.328 -0.080 0.000 1.056 188 H CA 1.496 57.551 56.048 0.012 0.000 1.418 188 H CB 1.183 30.995 29.762 0.083 0.000 1.464 188 H HN 0.795 nan 8.280 nan 0.000 0.587 189 C N -1.189 118.125 119.300 0.023 0.000 3.314 189 C HA 0.565 5.032 4.460 0.013 0.000 0.344 189 C C -0.817 174.074 174.990 -0.164 0.000 1.461 189 C CA -1.400 57.544 59.018 -0.124 0.000 1.249 189 C CB 0.255 27.996 27.740 0.002 0.000 1.632 189 C HN 0.053 nan 8.230 nan 0.000 0.452 190 F N 1.064 121.060 119.950 0.077 0.000 2.389 190 F HA 0.670 5.204 4.527 0.013 0.000 0.337 190 F C 1.026 176.877 175.800 0.084 0.000 1.112 190 F CA 0.373 58.418 58.000 0.075 0.000 1.192 190 F CB 1.443 40.472 39.000 0.049 0.000 1.185 190 F HN 0.901 nan 8.300 nan 0.000 0.552 191 T N 2.190 116.928 114.554 0.308 0.000 2.894 191 T HA 0.603 4.960 4.350 0.013 0.000 0.309 191 T C -1.324 173.495 174.700 0.198 0.000 1.208 191 T CA -0.776 61.462 62.100 0.230 0.000 1.016 191 T CB 1.083 70.105 68.868 0.257 0.000 1.192 191 T HN 0.796 nan 8.240 nan 0.000 0.491 192 N N 0.978 119.768 118.700 0.150 0.000 2.853 192 N HA 0.749 5.497 4.740 0.013 0.000 0.258 192 N C 0.818 176.386 175.510 0.098 0.000 1.444 192 N CA -0.126 52.988 53.050 0.108 0.000 0.837 192 N CB 0.510 39.037 38.487 0.068 0.000 1.489 192 N HN 0.978 nan 8.380 nan 0.000 0.529 193 G N 0.228 109.070 108.800 0.071 0.000 2.660 193 G HA2 -0.335 3.633 3.960 0.013 0.000 0.321 193 G HA3 -0.335 3.633 3.960 0.013 0.000 0.321 193 G C -0.358 174.599 174.900 0.095 0.000 1.246 193 G CA 0.996 46.135 45.100 0.065 0.000 1.000 193 G HN 0.767 nan 8.290 nan 0.000 0.550 194 D N 1.500 121.963 120.400 0.106 0.000 2.623 194 D HA 0.192 4.839 4.640 0.013 0.000 0.252 194 D C 1.294 177.733 176.300 0.231 0.000 1.294 194 D CA -0.277 53.819 54.000 0.159 0.000 0.824 194 D CB -0.202 40.677 40.800 0.133 0.000 1.070 194 D HN 0.287 nan 8.370 nan 0.000 0.487 195 N N 0.211 119.035 118.700 0.205 0.000 2.461 195 N HA -0.069 4.679 4.740 0.013 0.000 0.188 195 N C 1.540 177.214 175.510 0.274 0.000 1.134 195 N CA -0.076 53.118 53.050 0.241 0.000 0.878 195 N CB 0.099 38.660 38.487 0.124 0.000 0.972 195 N HN 0.250 nan 8.380 nan 0.000 0.456 196 F N 2.189 122.216 119.950 0.129 0.000 2.043 196 F HA -0.263 4.272 4.527 0.014 0.000 0.297 196 F C 2.131 177.940 175.800 0.016 0.000 1.118 196 F CA 1.249 59.291 58.000 0.070 0.000 1.202 196 F CB -0.589 38.448 39.000 0.062 0.000 0.965 196 F HN -0.014 nan 8.300 nan 0.000 0.482 197 L N -0.288 120.842 121.223 -0.155 0.000 2.013 197 L HA -0.275 4.072 4.340 0.013 0.000 0.212 197 L C 2.163 178.757 176.870 -0.460 0.000 1.073 197 L CA 2.050 56.638 54.840 -0.420 0.000 0.753 197 L CB -1.216 40.606 42.059 -0.395 0.000 0.890 197 L HN 0.319 nan 8.230 nan 0.000 0.432 198 Y N -0.700 119.505 120.300 -0.159 0.000 2.263 198 Y HA -0.145 4.412 4.550 0.012 0.000 0.292 198 Y C 2.448 178.233 175.900 -0.192 0.000 1.130 198 Y CA 1.195 59.218 58.100 -0.128 0.000 1.179 198 Y CB -0.560 37.861 38.460 -0.064 0.000 0.998 198 Y HN 0.222 nan 8.280 nan 0.000 0.532 199 D N -0.729 119.637 120.400 -0.056 0.000 2.144 199 D HA -0.120 4.528 4.640 0.013 0.000 0.200 199 D C 2.028 178.122 176.300 -0.342 0.000 0.978 199 D CA 1.736 55.652 54.000 -0.141 0.000 0.833 199 D CB -0.490 40.276 40.800 -0.058 0.000 0.961 199 D HN 0.282 nan 8.370 nan 0.000 0.470 200 T N 0.002 114.218 114.554 -0.563 0.000 2.821 200 T HA -0.064 4.294 4.350 0.013 0.000 0.267 200 T C 2.008 176.204 174.700 -0.840 0.000 1.046 200 T CA 1.337 62.937 62.100 -0.834 0.000 1.139 200 T CB -0.544 67.650 68.868 -1.124 0.000 0.871 200 T HN 0.243 nan 8.240 nan 0.000 0.454 201 G N 1.392 109.819 108.800 -0.621 0.000 2.422 201 G HA2 -0.228 3.740 3.960 0.013 0.000 0.218 201 G HA3 -0.228 3.740 3.960 0.013 0.000 0.218 201 G C 1.510 176.027 174.900 -0.639 0.000 1.146 201 G CA 0.775 45.471 45.100 -0.673 0.000 0.769 201 G HN 0.416 nan 8.290 nan 0.000 0.547 202 K N -0.003 120.159 120.400 -0.397 0.000 2.097 202 K HA 0.049 4.376 4.320 0.013 0.000 0.205 202 K C 2.488 178.884 176.600 -0.341 0.000 1.050 202 K CA 0.682 56.796 56.287 -0.289 0.000 0.938 202 K CB -0.205 32.192 32.500 -0.171 0.000 0.718 202 K HN 0.369 nan 8.250 nan 0.000 0.442 203 I N 1.058 121.368 120.570 -0.434 0.000 2.142 203 I HA -0.311 3.867 4.170 0.013 0.000 0.240 203 I C 2.270 178.140 176.117 -0.411 0.000 1.078 203 I CA 1.218 62.264 61.300 -0.424 0.000 1.343 203 I CB -0.191 37.440 38.000 -0.614 0.000 1.046 203 I HN 0.147 nan 8.210 nan 0.000 0.405 204 I N 0.170 120.307 120.570 -0.722 0.000 2.179 204 I HA -0.338 3.839 4.170 0.013 0.000 0.242 204 I C 2.656 178.471 176.117 -0.504 0.000 1.088 204 I CA 1.521 62.346 61.300 -0.791 0.000 1.357 204 I CB -0.474 36.569 38.000 -1.594 0.000 1.051 204 I HN 0.316 nan 8.210 nan 0.000 0.409 205 Q N 0.515 119.975 119.800 -0.566 0.000 2.045 205 Q HA -0.259 4.089 4.340 0.013 0.000 0.206 205 Q C 1.894 177.790 176.000 -0.172 0.000 0.991 205 Q CA 2.060 57.681 55.803 -0.303 0.000 0.851 205 Q CB -0.111 28.489 28.738 -0.230 0.000 0.911 205 Q HN 0.503 nan 8.270 nan 0.000 0.418 206 D N -0.066 120.232 120.400 -0.170 0.000 2.120 206 D HA -0.070 4.578 4.640 0.013 0.000 0.202 206 D C 1.462 177.693 176.300 -0.115 0.000 0.972 206 D CA 1.170 55.100 54.000 -0.117 0.000 0.837 206 D CB 0.021 40.756 40.800 -0.109 0.000 0.989 206 D HN 0.165 nan 8.370 nan 0.000 0.469 207 K N -1.073 119.242 120.400 -0.143 0.000 2.400 207 K HA 0.106 4.433 4.320 0.013 0.000 0.194 207 K C 1.040 177.332 176.600 -0.514 0.000 1.033 207 K CA 0.343 56.459 56.287 -0.285 0.000 1.021 207 K CB 0.506 32.833 32.500 -0.290 0.000 0.808 207 K HN 0.114 nan 8.250 nan 0.000 0.505 208 F N -0.740 119.164 119.950 -0.076 0.000 2.421 208 F HA 0.211 4.745 4.527 0.011 0.000 0.270 208 F C 1.796 177.664 175.800 0.114 0.000 0.894 208 F CA -0.299 57.722 58.000 0.035 0.000 1.128 208 F CB 0.036 39.086 39.000 0.084 0.000 1.011 208 F HN -0.211 nan 8.300 nan 0.000 0.788 209 I N 0.391 121.040 120.570 0.131 0.000 2.233 209 I HA -0.139 4.039 4.170 0.013 0.000 0.243 209 I C 1.803 177.917 176.117 -0.005 0.000 1.093 209 I CA 1.079 62.324 61.300 -0.091 0.000 1.380 209 I CB -0.273 37.566 38.000 -0.269 0.000 1.067 209 I HN 0.048 nan 8.210 nan 0.000 0.413 210 E N 0.909 121.100 120.200 -0.016 0.000 2.472 210 E HA -0.159 4.198 4.350 0.013 0.000 0.200 210 E C 1.355 177.970 176.600 0.025 0.000 1.046 210 E CA 0.779 57.177 56.400 -0.003 0.000 0.871 210 E CB -0.283 29.402 29.700 -0.026 0.000 0.806 210 E HN 0.339 nan 8.360 nan 0.000 0.533 211 K N -0.839 119.592 120.400 0.053 0.000 2.493 211 K HA 0.157 4.484 4.320 0.013 0.000 0.207 211 K C 0.549 177.227 176.600 0.131 0.000 1.033 211 K CA -0.099 56.225 56.287 0.061 0.000 1.161 211 K CB 0.198 32.705 32.500 0.011 0.000 0.873 211 K HN 0.018 nan 8.250 nan 0.000 0.491 212 C N -1.482 117.919 119.300 0.169 0.000 2.904 212 C HA 0.227 4.694 4.460 0.013 0.000 0.524 212 C C 1.125 176.215 174.990 0.166 0.000 1.313 212 C CA -0.396 58.755 59.018 0.222 0.000 2.614 212 C CB 0.749 28.746 27.740 0.428 0.000 3.335 212 C HN 0.607 nan 8.230 nan 0.000 0.519 213 K N 0.344 120.828 120.400 0.139 0.000 8.070 213 K HA -0.249 4.079 4.320 0.013 0.000 0.487 213 K C -0.981 175.680 176.600 0.102 0.000 0.363 213 K CA 2.522 58.865 56.287 0.094 0.000 1.957 213 K CB -1.698 30.844 32.500 0.069 0.000 0.676 213 K HN 0.465 nan 8.250 nan 0.000 0.908 214 D N 1.682 122.149 120.400 0.113 0.000 2.863 214 D HA 0.351 4.999 4.640 0.013 0.000 0.323 214 D C -1.172 175.205 176.300 0.129 0.000 1.286 214 D CA -0.116 53.946 54.000 0.104 0.000 0.921 214 D CB 0.644 41.488 40.800 0.073 0.000 1.024 214 D HN 0.193 nan 8.370 nan 0.000 0.505 215 D N 0.405 120.922 120.400 0.196 0.000 2.947 215 D HA 0.219 4.867 4.640 0.013 0.000 0.224 215 D C 0.402 176.898 176.300 0.327 0.000 1.230 215 D CA -0.483 53.642 54.000 0.209 0.000 0.871 215 D CB 1.931 42.833 40.800 0.170 0.000 1.671 215 D HN -0.024 nan 8.370 nan 0.000 0.507 216 L N 2.039 123.401 121.223 0.231 0.000 2.585 216 L HA 0.230 4.577 4.340 0.013 0.000 0.226 216 L C 1.152 178.199 176.870 0.295 0.000 1.113 216 L CA 0.105 55.103 54.840 0.263 0.000 0.876 216 L CB 0.213 42.358 42.059 0.143 0.000 1.072 216 L HN 0.069 nan 8.230 nan 0.000 0.468 217 R N 1.028 121.606 120.500 0.131 0.000 4.138 217 R HA 0.289 4.637 4.340 0.013 0.000 0.206 217 R C -1.126 175.039 176.300 -0.226 0.000 1.667 217 R CA 0.094 56.175 56.100 -0.033 0.000 1.481 217 R CB -0.485 29.754 30.300 -0.102 0.000 1.388 217 R HN 0.012 nan 8.270 nan 0.000 0.776 218 F N -0.139 119.835 119.950 0.039 0.000 2.561 218 F HA 0.400 4.933 4.527 0.009 0.000 0.321 218 F C 0.640 176.453 175.800 0.022 0.000 1.065 218 F CA -0.820 57.197 58.000 0.028 0.000 0.934 218 F CB 2.076 41.189 39.000 0.188 0.000 1.215 218 F HN 0.120 nan 8.300 nan 0.000 0.471 219 S N 1.225 117.019 115.700 0.156 0.000 2.556 219 S HA 0.950 5.428 4.470 0.013 0.000 0.271 219 S C -1.443 173.270 174.600 0.188 0.000 1.135 219 S CA -0.741 57.535 58.200 0.126 0.000 0.858 219 S CB 1.873 65.079 63.200 0.010 0.000 1.114 219 S HN 1.162 nan 8.310 nan 0.000 0.468 220 A N 1.513 124.444 122.820 0.185 0.000 2.520 220 A HA 0.828 5.156 4.320 0.013 0.000 0.298 220 A C -1.536 176.115 177.584 0.111 0.000 1.051 220 A CA -0.788 51.396 52.037 0.245 0.000 0.690 220 A CB 1.190 20.409 19.000 0.366 0.000 1.281 220 A HN 0.938 nan 8.150 nan 0.000 0.402 221 L N 1.186 122.493 121.223 0.141 0.000 2.401 221 L HA 0.775 5.123 4.340 0.013 0.000 0.266 221 L C 0.300 177.270 176.870 0.167 0.000 0.991 221 L CA -0.810 54.115 54.840 0.142 0.000 0.818 221 L CB 2.250 44.437 42.059 0.213 0.000 1.321 221 L HN 0.860 nan 8.230 nan 0.000 0.413 222 A N 2.526 125.405 122.820 0.097 0.000 2.301 222 A HA 0.717 5.045 4.320 0.013 0.000 0.298 222 A C -0.464 177.144 177.584 0.040 0.000 1.185 222 A CA -0.455 51.625 52.037 0.071 0.000 0.830 222 A CB 0.956 19.954 19.000 -0.004 0.000 1.112 222 A HN 0.405 nan 8.150 nan 0.000 0.508 223 V N 4.450 124.364 119.914 0.001 0.000 2.370 223 V HA 0.506 4.633 4.120 0.013 0.000 0.279 223 V C 0.121 176.114 176.094 -0.169 0.000 1.029 223 V CA -0.088 62.087 62.300 -0.208 0.000 0.870 223 V CB 0.371 32.046 31.823 -0.247 0.000 0.984 223 V HN 0.786 nan 8.190 nan 0.000 0.451 224 I N 2.746 123.184 120.570 -0.220 0.000 2.969 224 I HA 0.738 4.915 4.170 0.013 0.000 0.307 224 I C -2.946 173.049 176.117 -0.202 0.000 1.149 224 I CA -3.056 58.155 61.300 -0.147 0.000 1.008 224 I CB 2.619 40.568 38.000 -0.084 0.000 1.232 224 I HN 0.302 nan 8.210 nan 0.000 0.435 225 P HA 0.128 nan 4.420 nan 0.000 0.268 225 P C -0.271 176.981 177.300 -0.080 0.000 1.205 225 P CA 0.167 63.205 63.100 -0.103 0.000 0.771 225 P CB 0.583 32.332 31.700 0.081 0.000 0.858 226 N N 2.383 121.038 118.700 -0.074 0.000 2.188 226 N HA -0.114 4.633 4.740 0.013 0.000 0.184 226 N C -0.092 175.405 175.510 -0.022 0.000 1.018 226 N CA 1.320 54.333 53.050 -0.061 0.000 0.858 226 N CB 0.089 38.569 38.487 -0.011 0.000 0.989 226 N HN 0.421 nan 8.380 nan 0.000 0.426 227 D N 0.000 120.413 120.400 0.022 0.000 6.856 227 D HA 0.000 4.648 4.640 0.013 0.000 0.175 227 D CA 0.000 54.022 54.000 0.036 0.000 0.868 227 D CB 0.000 40.808 40.800 0.013 0.000 0.688 227 D HN 0.000 nan 8.370 nan 0.000 0.683