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 1n6i_1_A DATA FIRST_RESID 15 DATA SEQUENCE GNKICQFKLV LLGESPVGKS SLVLRFVKGQ FHEFQESTIG AAFLTQTVCL DATA SEQUENCE DDTTVKFEIW DTAGQERYHS LAPMYYRGAQ AAIVVYDITN EESFARAKNW DATA SEQUENCE VKELQRQASP NIVIALSGNK ADLANKRAVD FQEAQSYADD NSLLFMETSA DATA SEQUENCE KTSMNVNEIF MAIAKKL 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 15 G C 0.000 174.910 174.900 0.017 0.000 0.946 15 G CA 0.000 45.110 45.100 0.016 0.000 0.502 16 N N -0.463 118.247 118.700 0.016 0.000 2.205 16 N HA 0.058 4.796 4.740 -0.003 0.000 0.201 16 N C 0.182 175.703 175.510 0.018 0.000 1.128 16 N CA -0.107 52.953 53.050 0.016 0.000 0.867 16 N CB 0.686 39.181 38.487 0.013 0.000 0.996 16 N HN 0.435 nan 8.380 nan 0.000 0.503 17 K N 0.899 121.311 120.400 0.019 0.000 2.295 17 K HA 0.362 4.681 4.320 -0.003 0.000 0.270 17 K C -0.283 176.333 176.600 0.027 0.000 1.011 17 K CA 0.064 56.364 56.287 0.021 0.000 0.953 17 K CB 1.384 33.896 32.500 0.019 0.000 0.956 17 K HN 0.093 nan 8.250 nan 0.000 0.477 18 I N 2.021 122.608 120.570 0.028 0.000 2.533 18 I HA 0.279 4.447 4.170 -0.003 0.000 0.290 18 I C -0.816 175.324 176.117 0.038 0.000 1.056 18 I CA -0.847 60.474 61.300 0.036 0.000 1.057 18 I CB 1.945 39.965 38.000 0.034 0.000 1.240 18 I HN 0.599 nan 8.210 nan 0.000 0.423 19 C N 3.995 123.324 119.300 0.048 0.000 2.712 19 C HA 0.605 5.063 4.460 -0.003 0.000 0.308 19 C C -0.441 174.593 174.990 0.074 0.000 1.201 19 C CA -0.573 58.476 59.018 0.053 0.000 1.554 19 C CB 1.982 29.744 27.740 0.038 0.000 2.117 19 C HN 0.755 nan 8.230 nan 0.000 0.480 20 Q N 1.787 121.640 119.800 0.087 0.000 2.305 20 Q HA 0.766 5.104 4.340 -0.003 0.000 0.271 20 Q C -1.564 174.530 176.000 0.156 0.000 1.046 20 Q CA -0.375 55.480 55.803 0.086 0.000 0.798 20 Q CB 1.680 30.453 28.738 0.057 0.000 1.286 20 Q HN 0.766 nan 8.270 nan 0.000 0.435 21 F N 0.165 120.070 119.950 -0.075 0.000 2.613 21 F HA 0.658 5.185 4.527 -0.000 0.000 0.314 21 F C -1.578 174.236 175.800 0.023 0.000 1.075 21 F CA -1.108 56.865 58.000 -0.044 0.000 0.945 21 F CB 1.501 40.436 39.000 -0.109 0.000 1.310 21 F HN 0.280 nan 8.300 nan 0.000 0.467 22 K N 3.341 123.783 120.400 0.071 0.000 2.234 22 K HA 0.594 4.912 4.320 -0.003 0.000 0.277 22 K C -1.345 175.352 176.600 0.162 0.000 1.038 22 K CA -0.577 55.750 56.287 0.067 0.000 0.888 22 K CB 1.887 34.517 32.500 0.218 0.000 1.091 22 K HN 0.749 nan 8.250 nan 0.000 0.467 23 L N 3.379 124.643 121.223 0.070 0.000 2.365 23 L HA 0.589 4.927 4.340 -0.003 0.000 0.273 23 L C -1.355 175.668 176.870 0.255 0.000 1.000 23 L CA -1.004 53.971 54.840 0.226 0.000 0.819 23 L CB 1.821 44.027 42.059 0.244 0.000 1.284 23 L HN 0.416 nan 8.230 nan 0.000 0.418 24 V N 5.817 125.882 119.914 0.253 0.000 2.680 24 V HA 0.563 4.681 4.120 -0.003 0.000 0.309 24 V C -0.831 175.336 176.094 0.123 0.000 1.052 24 V CA -0.557 61.890 62.300 0.246 0.000 0.908 24 V CB 2.086 34.081 31.823 0.287 0.000 1.001 24 V HN 0.677 nan 8.190 nan 0.000 0.431 25 L N 6.997 128.264 121.223 0.073 0.000 2.307 25 L HA 0.668 5.006 4.340 -0.003 0.000 0.284 25 L C -0.702 176.087 176.870 -0.135 0.000 1.023 25 L CA -0.386 54.443 54.840 -0.019 0.000 0.810 25 L CB 1.557 43.622 42.059 0.010 0.000 1.231 25 L HN 0.445 nan 8.230 nan 0.000 0.423 26 L N 2.097 123.164 121.223 -0.260 0.000 2.371 26 L HA 1.014 5.352 4.340 -0.003 0.000 0.262 26 L C 0.039 176.587 176.870 -0.537 0.000 1.006 26 L CA -0.624 53.844 54.840 -0.620 0.000 0.818 26 L CB 2.329 43.791 42.059 -0.995 0.000 1.354 26 L HN 0.775 nan 8.230 nan 0.000 0.415 27 G N 0.512 108.947 108.800 -0.610 0.000 2.352 27 G HA2 0.083 4.041 3.960 -0.003 0.000 0.305 27 G HA3 0.083 4.041 3.960 -0.003 0.000 0.305 27 G C -1.651 173.354 174.900 0.176 0.000 1.537 27 G CA -0.855 44.200 45.100 -0.074 0.000 0.959 27 G HN 0.680 nan 8.290 nan 0.000 0.668 28 E N -0.151 120.226 120.200 0.295 0.000 2.436 28 E HA 0.419 4.767 4.350 -0.003 0.000 0.262 28 E C -0.014 176.688 176.600 0.170 0.000 1.063 28 E CA 0.194 56.742 56.400 0.247 0.000 0.944 28 E CB 0.403 30.228 29.700 0.209 0.000 0.950 28 E HN 0.350 nan 8.360 nan 0.000 0.444 29 S N 3.406 119.201 115.700 0.159 0.000 2.472 29 S HA 0.412 4.880 4.470 -0.003 0.000 0.303 29 S C -2.346 172.324 174.600 0.116 0.000 1.099 29 S CA -1.102 57.174 58.200 0.127 0.000 1.077 29 S CB 1.711 64.992 63.200 0.134 0.000 1.031 29 S HN 0.471 nan 8.310 nan 0.000 0.487 30 P HA 0.261 nan 4.420 nan 0.000 0.241 30 P C 0.383 177.735 177.300 0.087 0.000 1.696 30 P CA -0.572 62.581 63.100 0.089 0.000 1.175 30 P CB 0.820 32.567 31.700 0.079 0.000 1.551 31 V N -0.551 119.416 119.914 0.090 0.000 3.623 31 V HA 0.410 4.528 4.120 -0.003 0.000 0.271 31 V C 1.208 177.338 176.094 0.060 0.000 1.248 31 V CA 0.762 63.113 62.300 0.084 0.000 1.156 31 V CB -1.035 30.850 31.823 0.104 0.000 0.870 31 V HN 0.644 nan 8.190 nan 0.000 0.453 32 G N 0.643 109.482 108.800 0.064 0.000 2.131 32 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.201 32 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.201 32 G C 0.746 175.680 174.900 0.057 0.000 1.000 32 G CA 0.481 45.623 45.100 0.070 0.000 0.680 32 G HN 0.552 nan 8.290 nan 0.000 0.514 33 K N 0.440 120.866 120.400 0.044 0.000 2.009 33 K HA -0.064 4.254 4.320 -0.003 0.000 0.210 33 K C 2.587 179.212 176.600 0.041 0.000 1.049 33 K CA 1.981 58.288 56.287 0.034 0.000 0.929 33 K CB -0.300 32.207 32.500 0.013 0.000 0.714 33 K HN 0.326 nan 8.250 nan 0.000 0.440 34 S N 0.394 116.111 115.700 0.027 0.000 2.399 34 S HA -0.081 4.387 4.470 -0.003 0.000 0.231 34 S C 1.961 176.569 174.600 0.013 0.000 1.022 34 S CA 1.324 59.532 58.200 0.013 0.000 0.983 34 S CB -0.095 63.106 63.200 0.002 0.000 0.803 34 S HN 0.302 nan 8.310 nan 0.000 0.480 35 S N 1.530 117.252 115.700 0.036 0.000 2.383 35 S HA 0.003 4.471 4.470 -0.003 0.000 0.227 35 S C 1.777 176.436 174.600 0.098 0.000 1.026 35 S CA 0.673 58.914 58.200 0.068 0.000 0.981 35 S CB -0.377 62.932 63.200 0.181 0.000 0.818 35 S HN 0.325 nan 8.310 nan 0.000 0.472 36 L N 2.107 123.391 121.223 0.103 0.000 2.012 36 L HA -0.081 4.257 4.340 -0.003 0.000 0.210 36 L C 2.149 179.121 176.870 0.170 0.000 1.073 36 L CA 1.665 56.589 54.840 0.140 0.000 0.748 36 L CB -0.704 41.435 42.059 0.133 0.000 0.891 36 L HN 0.163 nan 8.230 nan 0.000 0.431 37 V N -0.834 119.158 119.914 0.130 0.000 2.358 37 V HA -0.257 3.861 4.120 -0.003 0.000 0.246 37 V C 2.460 178.526 176.094 -0.046 0.000 1.047 37 V CA 1.631 63.966 62.300 0.058 0.000 1.035 37 V CB -0.932 30.906 31.823 0.024 0.000 0.658 37 V HN 0.485 nan 8.190 nan 0.000 0.452 38 L N 0.561 121.753 121.223 -0.052 0.000 2.083 38 L HA -0.144 4.194 4.340 -0.003 0.000 0.209 38 L C 2.578 179.382 176.870 -0.111 0.000 1.083 38 L CA 2.069 56.841 54.840 -0.114 0.000 0.752 38 L CB -0.627 41.332 42.059 -0.165 0.000 0.899 38 L HN 0.265 nan 8.230 nan 0.000 0.433 39 R N -0.904 119.575 120.500 -0.035 0.000 2.066 39 R HA -0.219 4.119 4.340 -0.003 0.000 0.232 39 R C 2.144 178.412 176.300 -0.052 0.000 1.131 39 R CA 2.035 58.124 56.100 -0.018 0.000 0.955 39 R CB -1.148 29.180 30.300 0.046 0.000 0.851 39 R HN 0.428 nan 8.270 nan 0.000 0.432 40 F N -0.085 119.710 119.950 -0.260 0.000 2.146 40 F HA -0.060 4.465 4.527 -0.002 0.000 0.298 40 F C 1.784 177.320 175.800 -0.441 0.000 1.096 40 F CA 1.438 59.169 58.000 -0.450 0.000 1.275 40 F CB -0.387 38.011 39.000 -1.004 0.000 1.008 40 F HN -0.101 nan 8.300 nan 0.000 0.480 41 V N 0.094 119.702 119.914 -0.510 0.000 2.407 41 V HA -0.170 3.948 4.120 -0.003 0.000 0.245 41 V C 1.797 177.662 176.094 -0.383 0.000 1.041 41 V CA 2.032 64.002 62.300 -0.549 0.000 1.040 41 V CB -0.457 31.144 31.823 -0.371 0.000 0.671 41 V HN 0.249 nan 8.190 nan 0.000 0.455 42 K N -0.727 119.515 120.400 -0.264 0.000 2.438 42 K HA 0.345 4.663 4.320 -0.003 0.000 0.206 42 K C 1.208 177.718 176.600 -0.150 0.000 1.081 42 K CA 0.575 56.749 56.287 -0.188 0.000 1.053 42 K CB 1.172 33.587 32.500 -0.141 0.000 0.908 42 K HN 0.428 nan 8.250 nan 0.000 0.556 43 G N 2.700 111.407 108.800 -0.155 0.000 2.249 43 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.273 43 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.273 43 G C -0.293 174.568 174.900 -0.065 0.000 1.036 43 G CA 0.582 45.621 45.100 -0.102 0.000 0.824 43 G HN 0.361 nan 8.290 nan 0.000 0.504 44 Q N -1.629 118.118 119.800 -0.088 0.000 2.359 44 Q HA 0.811 5.149 4.340 -0.003 0.000 0.275 44 Q C -1.044 174.899 176.000 -0.095 0.000 1.082 44 Q CA -1.040 54.704 55.803 -0.098 0.000 0.849 44 Q CB 2.241 30.868 28.738 -0.186 0.000 1.377 44 Q HN 0.417 nan 8.270 nan 0.000 0.452 45 F N 0.624 120.426 119.950 -0.246 0.000 2.573 45 F HA 0.373 4.898 4.527 -0.003 0.000 0.316 45 F C -1.570 174.146 175.800 -0.140 0.000 1.148 45 F CA -0.403 57.464 58.000 -0.222 0.000 0.940 45 F CB 1.417 40.350 39.000 -0.112 0.000 1.214 45 F HN 0.560 nan 8.300 nan 0.000 0.448 46 H N 4.435 122.948 119.070 -0.929 0.000 2.551 46 H HA 0.211 4.765 4.556 -0.003 0.000 0.321 46 H C 0.450 175.134 175.328 -1.074 0.000 1.028 46 H CA -0.638 54.985 56.048 -0.707 0.000 1.215 46 H CB 1.918 31.479 29.762 -0.334 0.000 1.414 46 H HN 0.668 nan 8.280 nan 0.000 0.480 47 E N 2.810 122.534 120.200 -0.793 0.000 2.204 47 E HA -0.073 4.275 4.350 -0.003 0.000 0.195 47 E C -0.635 175.431 176.600 -0.889 0.000 0.990 47 E CA 1.051 56.925 56.400 -0.877 0.000 0.821 47 E CB 0.162 29.242 29.700 -1.033 0.000 0.750 47 E HN 0.463 nan 8.360 nan 0.000 0.477 48 F N 1.214 121.091 119.950 -0.122 0.000 2.366 48 F HA 0.430 4.955 4.527 -0.003 0.000 0.366 48 F C 0.113 175.870 175.800 -0.072 0.000 1.096 48 F CA -0.917 57.038 58.000 -0.075 0.000 1.060 48 F CB 1.114 40.077 39.000 -0.063 0.000 1.282 48 F HN -0.288 nan 8.300 nan 0.000 0.450 49 Q N 2.549 122.382 119.800 0.055 0.000 2.316 49 Q HA 0.268 4.606 4.340 -0.003 0.000 0.264 49 Q C -0.345 175.688 176.000 0.056 0.000 0.987 49 Q CA -0.742 55.086 55.803 0.042 0.000 0.852 49 Q CB 2.758 31.492 28.738 -0.007 0.000 1.287 49 Q HN 0.504 nan 8.270 nan 0.000 0.448 50 E N 1.180 121.410 120.200 0.049 0.000 2.338 50 E HA 0.145 4.493 4.350 -0.003 0.000 0.272 50 E C -0.456 176.170 176.600 0.044 0.000 1.029 50 E CA -0.001 56.426 56.400 0.046 0.000 0.872 50 E CB 0.966 30.687 29.700 0.035 0.000 1.015 50 E HN 0.430 nan 8.360 nan 0.000 0.417 51 S N 1.768 117.500 115.700 0.052 0.000 2.552 51 S HA 0.023 4.491 4.470 -0.003 0.000 0.289 51 S C 0.099 174.721 174.600 0.036 0.000 1.304 51 S CA 0.004 58.237 58.200 0.055 0.000 1.063 51 S CB 0.334 63.582 63.200 0.081 0.000 0.848 51 S HN 0.348 nan 8.310 nan 0.000 0.499 52 T N 3.618 118.176 114.554 0.007 0.000 2.919 52 T HA 0.242 4.590 4.350 -0.003 0.000 0.302 52 T C 0.329 174.974 174.700 -0.093 0.000 1.031 52 T CA 0.044 62.120 62.100 -0.040 0.000 1.127 52 T CB 0.012 68.837 68.868 -0.070 0.000 0.952 52 T HN 0.397 nan 8.240 nan 0.000 0.540 53 I N 3.213 123.731 120.570 -0.087 0.000 2.330 53 I HA 0.410 4.578 4.170 -0.003 0.000 0.286 53 I C 1.329 177.314 176.117 -0.221 0.000 1.025 53 I CA -0.049 61.195 61.300 -0.094 0.000 1.197 53 I CB 0.492 38.521 38.000 0.049 0.000 1.358 53 I HN 0.957 nan 8.210 nan 0.000 0.467 54 G N 5.418 113.805 108.800 -0.688 0.000 5.306 54 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.318 54 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.318 54 G C 0.102 174.798 174.900 -0.340 0.000 1.413 54 G CA 0.234 45.066 45.100 -0.447 0.000 0.981 54 G HN 1.213 nan 8.290 nan 0.000 0.788 55 A N -1.128 121.588 122.820 -0.174 0.000 2.583 55 A HA 0.972 5.290 4.320 -0.003 0.000 0.292 55 A C -0.462 177.160 177.584 0.062 0.000 1.045 55 A CA 0.747 52.684 52.037 -0.168 0.000 0.672 55 A CB 0.513 19.162 19.000 -0.585 0.000 1.283 55 A HN 2.488 nan 8.150 nan 0.000 0.419 56 A N 0.129 123.016 122.820 0.113 0.000 2.435 56 A HA 0.862 5.180 4.320 -0.003 0.000 0.304 56 A C -1.382 176.267 177.584 0.108 0.000 1.064 56 A CA -0.424 51.683 52.037 0.117 0.000 0.727 56 A CB 1.083 20.099 19.000 0.026 0.000 1.284 56 A HN 1.818 nan 8.150 nan 0.000 0.415 57 F N 1.585 121.407 119.950 -0.213 0.000 2.482 57 F HA 0.777 5.302 4.527 -0.003 0.000 0.331 57 F C -1.312 174.299 175.800 -0.316 0.000 1.115 57 F CA -0.804 56.888 58.000 -0.514 0.000 0.955 57 F CB 1.361 39.858 39.000 -0.839 0.000 1.136 57 F HN 0.433 nan 8.300 nan 0.000 0.452 58 L N 3.724 124.344 121.223 -1.005 0.000 2.415 58 L HA 0.708 5.046 4.340 -0.003 0.000 0.256 58 L C -0.441 175.931 176.870 -0.830 0.000 1.010 58 L CA -0.607 53.829 54.840 -0.673 0.000 0.826 58 L CB 2.308 44.143 42.059 -0.373 0.000 1.405 58 L HN 0.588 nan 8.230 nan 0.000 0.410 59 T N 0.402 114.664 114.554 -0.486 0.000 2.903 59 T HA 0.772 5.120 4.350 -0.003 0.000 0.299 59 T C -1.722 172.811 174.700 -0.277 0.000 1.093 59 T CA -0.383 61.502 62.100 -0.358 0.000 1.002 59 T CB 1.670 70.404 68.868 -0.223 0.000 1.127 59 T HN 0.612 nan 8.240 nan 0.000 0.488 60 Q N 1.259 120.926 119.800 -0.221 0.000 2.353 60 Q HA 0.611 4.949 4.340 -0.003 0.000 0.275 60 Q C -1.743 174.200 176.000 -0.095 0.000 1.029 60 Q CA -0.433 55.179 55.803 -0.318 0.000 0.848 60 Q CB 2.249 30.534 28.738 -0.756 0.000 1.390 60 Q HN 0.646 nan 8.270 nan 0.000 0.401 61 T N 2.614 117.109 114.554 -0.098 0.000 2.824 61 T HA 0.742 5.090 4.350 -0.003 0.000 0.282 61 T C -0.729 173.986 174.700 0.024 0.000 0.993 61 T CA -0.224 61.904 62.100 0.048 0.000 0.967 61 T CB 0.997 69.877 68.868 0.019 0.000 0.960 61 T HN 0.649 nan 8.240 nan 0.000 0.441 62 V N -0.406 119.604 119.914 0.160 0.000 3.158 62 V HA 0.815 4.933 4.120 -0.003 0.000 0.311 62 V C -0.549 175.630 176.094 0.143 0.000 1.181 62 V CA -1.155 61.224 62.300 0.131 0.000 1.054 62 V CB 1.638 33.590 31.823 0.215 0.000 1.085 62 V HN 0.982 nan 8.190 nan 0.000 0.446 63 C N 2.763 122.127 119.300 0.108 0.000 2.281 63 C HA 0.818 5.276 4.460 -0.003 0.000 0.325 63 C C -0.466 174.587 174.990 0.106 0.000 1.282 63 C CA -0.327 58.744 59.018 0.089 0.000 1.640 63 C CB -0.308 27.464 27.740 0.053 0.000 2.288 63 C HN 1.019 nan 8.230 nan 0.000 0.507 64 L N 7.969 129.252 121.223 0.101 0.000 2.401 64 L HA 0.481 4.819 4.340 -0.003 0.000 0.263 64 L C 0.401 177.305 176.870 0.057 0.000 1.004 64 L CA 0.718 55.613 54.840 0.091 0.000 0.881 64 L CB -0.091 42.031 42.059 0.105 0.000 1.219 64 L HN 0.989 nan 8.230 nan 0.000 0.441 65 D N 1.642 122.070 120.400 0.047 0.000 4.344 65 D HA -0.297 4.341 4.640 -0.003 0.000 0.144 65 D C 0.358 176.676 176.300 0.030 0.000 0.730 65 D CA 2.086 56.106 54.000 0.033 0.000 1.156 65 D CB -0.411 40.405 40.800 0.026 0.000 0.570 65 D HN 0.812 nan 8.370 nan 0.000 0.533 66 D N 1.047 121.462 120.400 0.026 0.000 2.424 66 D HA 0.105 4.743 4.640 -0.003 0.000 0.220 66 D C -0.272 176.043 176.300 0.026 0.000 1.150 66 D CA 0.265 54.279 54.000 0.023 0.000 0.831 66 D CB 0.174 40.984 40.800 0.017 0.000 0.981 66 D HN 0.200 nan 8.370 nan 0.000 0.500 67 T N -0.149 114.425 114.554 0.034 0.000 2.863 67 T HA 0.376 4.724 4.350 -0.003 0.000 0.285 67 T C -0.406 174.328 174.700 0.056 0.000 1.009 67 T CA -0.442 61.682 62.100 0.039 0.000 0.989 67 T CB 2.075 70.963 68.868 0.034 0.000 1.004 67 T HN -0.172 nan 8.240 nan 0.000 0.455 68 T N 2.845 117.433 114.554 0.056 0.000 2.738 68 T HA 0.454 4.802 4.350 -0.003 0.000 0.298 68 T C -0.109 174.645 174.700 0.089 0.000 0.962 68 T CA -0.376 61.767 62.100 0.071 0.000 0.972 68 T CB 0.279 69.178 68.868 0.053 0.000 0.928 68 T HN 0.337 nan 8.240 nan 0.000 0.474 69 V N 5.002 124.998 119.914 0.138 0.000 2.370 69 V HA 0.444 4.562 4.120 -0.003 0.000 0.283 69 V C 0.222 176.457 176.094 0.234 0.000 1.023 69 V CA -0.888 61.506 62.300 0.156 0.000 0.857 69 V CB 1.489 33.410 31.823 0.162 0.000 0.985 69 V HN 0.682 nan 8.190 nan 0.000 0.443 70 K N 4.863 125.352 120.400 0.149 0.000 2.235 70 K HA 0.570 4.888 4.320 -0.003 0.000 0.266 70 K C -1.340 175.299 176.600 0.066 0.000 0.980 70 K CA -0.438 55.947 56.287 0.164 0.000 0.849 70 K CB 0.861 33.407 32.500 0.077 0.000 1.098 70 K HN 0.505 nan 8.250 nan 0.000 0.445 71 F N 2.786 122.659 119.950 -0.128 0.000 2.415 71 F HA 0.256 4.782 4.527 -0.003 0.000 0.348 71 F C 0.470 176.056 175.800 -0.356 0.000 1.119 71 F CA -0.746 57.024 58.000 -0.384 0.000 1.069 71 F CB 1.486 40.375 39.000 -0.185 0.000 1.124 71 F HN 0.358 nan 8.300 nan 0.000 0.472 72 E N 5.011 125.063 120.200 -0.246 0.000 2.092 72 E HA 0.422 4.770 4.350 -0.003 0.000 0.271 72 E C -0.818 175.593 176.600 -0.314 0.000 0.919 72 E CA -0.411 55.840 56.400 -0.248 0.000 0.760 72 E CB 1.756 31.482 29.700 0.043 0.000 1.106 72 E HN 0.498 nan 8.360 nan 0.000 0.408 73 I N 2.718 122.932 120.570 -0.595 0.000 2.389 73 I HA 0.291 4.459 4.170 -0.003 0.000 0.288 73 I C -0.693 175.195 176.117 -0.382 0.000 0.999 73 I CA -0.752 60.349 61.300 -0.332 0.000 1.129 73 I CB 1.050 38.937 38.000 -0.189 0.000 1.288 73 I HN 0.389 nan 8.210 nan 0.000 0.444 74 W N 5.199 126.493 121.300 -0.011 0.000 2.308 74 W HA 0.254 4.911 4.660 -0.004 0.000 0.311 74 W C 0.031 176.491 176.519 -0.098 0.000 1.088 74 W CA -0.396 56.941 57.345 -0.013 0.000 1.309 74 W CB 1.023 30.513 29.460 0.051 0.000 1.229 74 W HN 0.374 nan 8.180 nan 0.000 0.427 75 D N 3.743 124.218 120.400 0.126 0.000 2.456 75 D HA 0.095 4.733 4.640 -0.003 0.000 0.219 75 D C 0.271 176.542 176.300 -0.049 0.000 1.126 75 D CA -0.178 53.836 54.000 0.024 0.000 0.890 75 D CB 0.581 41.379 40.800 -0.004 0.000 1.025 75 D HN 0.238 nan 8.370 nan 0.000 0.511 76 T N 0.598 115.087 114.554 -0.108 0.000 2.904 76 T HA 0.613 4.961 4.350 -0.003 0.000 0.290 76 T C 0.499 175.111 174.700 -0.147 0.000 1.018 76 T CA -0.950 61.033 62.100 -0.194 0.000 1.075 76 T CB 1.424 70.194 68.868 -0.162 0.000 0.986 76 T HN 0.368 nan 8.240 nan 0.000 0.523 77 A N 1.499 124.182 122.820 -0.228 0.000 2.409 77 A HA 0.583 4.901 4.320 -0.003 0.000 0.262 77 A C 1.446 179.028 177.584 -0.003 0.000 1.113 77 A CA -0.284 51.608 52.037 -0.242 0.000 0.790 77 A CB -0.096 18.417 19.000 -0.811 0.000 1.046 77 A HN 1.182 nan 8.150 nan 0.000 0.496 78 G N 1.255 110.117 108.800 0.104 0.000 2.880 78 G HA2 0.207 4.165 3.960 -0.003 0.000 0.209 78 G HA3 0.207 4.165 3.960 -0.003 0.000 0.209 78 G C 0.586 175.678 174.900 0.319 0.000 1.157 78 G CA -0.012 45.215 45.100 0.213 0.000 0.779 78 G HN 0.741 nan 8.290 nan 0.000 0.539 79 Q N 0.057 120.088 119.800 0.385 0.000 2.386 79 Q HA 0.205 4.543 4.340 -0.003 0.000 0.282 79 Q C 1.332 177.508 176.000 0.293 0.000 1.050 79 Q CA 0.049 56.046 55.803 0.325 0.000 0.918 79 Q CB 0.991 29.923 28.738 0.324 0.000 1.266 79 Q HN 0.261 nan 8.270 nan 0.000 0.423 80 E N 2.041 122.342 120.200 0.168 0.000 2.209 80 E HA -0.244 4.104 4.350 -0.003 0.000 0.196 80 E C 1.280 177.950 176.600 0.117 0.000 0.993 80 E CA 1.637 58.123 56.400 0.143 0.000 0.819 80 E CB 0.092 29.841 29.700 0.082 0.000 0.745 80 E HN 0.591 nan 8.360 nan 0.000 0.477 81 R N -1.068 119.416 120.500 -0.027 0.000 2.328 81 R HA -0.117 4.221 4.340 -0.003 0.000 0.207 81 R C 0.970 177.154 176.300 -0.193 0.000 1.056 81 R CA 1.319 57.321 56.100 -0.164 0.000 1.016 81 R CB -0.444 29.661 30.300 -0.324 0.000 0.872 81 R HN 0.287 nan 8.270 nan 0.000 0.471 82 Y N -0.741 119.666 120.300 0.178 0.000 2.458 82 Y HA 0.134 4.682 4.550 -0.003 0.000 0.256 82 Y C 2.052 178.130 175.900 0.298 0.000 1.159 82 Y CA -0.191 58.030 58.100 0.201 0.000 1.261 82 Y CB -0.036 38.538 38.460 0.191 0.000 1.119 82 Y HN 0.227 nan 8.280 nan 0.000 0.524 83 H N 0.288 119.539 119.070 0.302 0.000 2.353 83 H HA -0.216 4.338 4.556 -0.004 0.000 0.298 83 H C 2.315 177.786 175.328 0.238 0.000 1.103 83 H CA 1.442 57.676 56.048 0.311 0.000 1.293 83 H CB 0.275 30.120 29.762 0.138 0.000 1.372 83 H HN 0.377 nan 8.280 nan 0.000 0.501 84 S N 0.202 116.011 115.700 0.182 0.000 2.469 84 S HA -0.087 4.381 4.470 -0.003 0.000 0.238 84 S C 1.903 176.538 174.600 0.057 0.000 0.998 84 S CA 0.922 59.144 58.200 0.037 0.000 0.957 84 S CB -0.340 62.854 63.200 -0.010 0.000 0.764 84 S HN 0.448 nan 8.310 nan 0.000 0.514 85 L N 0.453 121.764 121.223 0.146 0.000 2.529 85 L HA 0.304 4.642 4.340 -0.003 0.000 0.223 85 L C 2.922 179.788 176.870 -0.007 0.000 1.113 85 L CA 0.492 55.363 54.840 0.050 0.000 0.861 85 L CB -0.698 41.468 42.059 0.179 0.000 1.012 85 L HN 0.386 nan 8.230 nan 0.000 0.461 86 A N 1.466 124.415 122.820 0.215 0.000 1.917 86 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 86 A C -0.124 177.285 177.584 -0.292 0.000 1.182 86 A CA 1.783 53.970 52.037 0.250 0.000 0.633 86 A CB -1.664 17.757 19.000 0.702 0.000 0.819 86 A HN 0.267 nan 8.150 nan 0.000 0.448 87 P HA -0.146 nan 4.420 nan 0.000 0.220 87 P C 1.522 178.387 177.300 -0.725 0.000 1.148 87 P CA 0.988 63.401 63.100 -1.144 0.000 0.803 87 P CB -0.129 31.217 31.700 -0.590 0.000 0.782 88 M N -2.397 116.809 119.600 -0.657 0.000 2.279 88 M HA -0.141 4.337 4.480 -0.003 0.000 0.264 88 M C 1.579 177.367 176.300 -0.853 0.000 1.062 88 M CA 1.859 56.699 55.300 -0.767 0.000 1.099 88 M CB -1.399 30.591 32.600 -1.017 0.000 1.394 88 M HN 0.155 nan 8.290 nan 0.000 0.426 89 Y N -1.665 118.391 120.300 -0.407 0.000 2.503 89 Y HA -0.108 4.439 4.550 -0.004 0.000 0.277 89 Y C 2.123 177.985 175.900 -0.064 0.000 1.102 89 Y CA 0.220 58.079 58.100 -0.401 0.000 1.261 89 Y CB -0.345 37.868 38.460 -0.412 0.000 1.096 89 Y HN 0.291 nan 8.280 nan 0.000 0.546 90 Y N -0.364 119.988 120.300 0.086 0.000 2.497 90 Y HA 0.292 4.841 4.550 -0.002 0.000 0.265 90 Y C 2.029 177.983 175.900 0.089 0.000 1.111 90 Y CA -0.646 57.522 58.100 0.113 0.000 1.288 90 Y CB -0.762 37.771 38.460 0.122 0.000 1.082 90 Y HN -0.139 nan 8.280 nan 0.000 0.536 91 R N 1.329 121.875 120.500 0.078 0.000 2.096 91 R HA -0.077 4.261 4.340 -0.003 0.000 0.240 91 R C 1.960 178.345 176.300 0.140 0.000 1.139 91 R CA 2.000 58.166 56.100 0.111 0.000 0.952 91 R CB -0.854 29.413 30.300 -0.055 0.000 0.854 91 R HN 0.496 nan 8.270 nan 0.000 0.436 92 G N -0.963 107.912 108.800 0.124 0.000 3.284 92 G HA2 0.376 4.334 3.960 -0.003 0.000 0.236 92 G HA3 0.376 4.334 3.960 -0.003 0.000 0.236 92 G C -0.296 174.718 174.900 0.189 0.000 1.158 92 G CA 0.108 45.293 45.100 0.141 0.000 0.774 92 G HN 0.464 nan 8.290 nan 0.000 0.545 93 A N -0.179 122.777 122.820 0.227 0.000 2.388 93 A HA 0.500 4.818 4.320 -0.003 0.000 0.257 93 A C 0.991 178.703 177.584 0.214 0.000 1.095 93 A CA -0.202 51.986 52.037 0.251 0.000 0.791 93 A CB 0.650 19.819 19.000 0.282 0.000 1.029 93 A HN 0.340 nan 8.150 nan 0.000 0.489 94 Q N 0.212 120.160 119.800 0.246 0.000 2.402 94 Q HA 0.368 4.706 4.340 -0.003 0.000 0.206 94 Q C 0.365 176.465 176.000 0.168 0.000 0.919 94 Q CA 0.917 56.840 55.803 0.199 0.000 0.923 94 Q CB 0.401 29.279 28.738 0.234 0.000 1.048 94 Q HN 0.892 nan 8.270 nan 0.000 0.515 95 A N -0.230 122.737 122.820 0.245 0.000 2.606 95 A HA 0.852 5.170 4.320 -0.003 0.000 0.293 95 A C -1.747 175.950 177.584 0.188 0.000 1.082 95 A CA -0.371 51.776 52.037 0.182 0.000 0.685 95 A CB 1.463 20.584 19.000 0.202 0.000 1.284 95 A HN 0.077 nan 8.150 nan 0.000 0.408 96 A N 0.439 123.325 122.820 0.109 0.000 2.498 96 A HA 0.817 5.135 4.320 -0.003 0.000 0.298 96 A C -1.233 176.364 177.584 0.022 0.000 1.075 96 A CA -0.388 51.696 52.037 0.078 0.000 0.714 96 A CB 0.998 20.027 19.000 0.048 0.000 1.299 96 A HN 0.857 nan 8.150 nan 0.000 0.407 97 I N 1.933 122.495 120.570 -0.014 0.000 2.410 97 I HA 0.332 4.500 4.170 -0.003 0.000 0.286 97 I C -0.819 175.276 176.117 -0.036 0.000 1.009 97 I CA -0.853 60.411 61.300 -0.060 0.000 1.111 97 I CB 1.867 39.764 38.000 -0.173 0.000 1.262 97 I HN 0.304 nan 8.210 nan 0.000 0.443 98 V N 7.403 127.328 119.914 0.018 0.000 2.406 98 V HA 0.302 4.421 4.120 -0.003 0.000 0.272 98 V C 0.189 176.352 176.094 0.114 0.000 1.043 98 V CA -0.518 61.807 62.300 0.042 0.000 0.915 98 V CB 1.597 33.498 31.823 0.131 0.000 0.988 98 V HN 0.388 nan 8.190 nan 0.000 0.466 99 V N 6.509 126.471 119.914 0.080 0.000 2.483 99 V HA 0.592 4.710 4.120 -0.003 0.000 0.295 99 V C -0.470 175.757 176.094 0.221 0.000 1.035 99 V CA -0.618 61.741 62.300 0.099 0.000 0.896 99 V CB 1.313 33.148 31.823 0.021 0.000 0.986 99 V HN 0.875 nan 8.190 nan 0.000 0.447 100 Y N 0.791 121.176 120.300 0.143 0.000 2.698 100 Y HA 0.840 5.388 4.550 -0.004 0.000 0.332 100 Y C -0.878 175.094 175.900 0.120 0.000 1.119 100 Y CA -1.540 56.655 58.100 0.158 0.000 1.109 100 Y CB 1.499 40.102 38.460 0.239 0.000 1.308 100 Y HN 0.507 nan 8.280 nan 0.000 0.499 101 D N 1.408 121.931 120.400 0.204 0.000 2.344 101 D HA 0.183 4.821 4.640 -0.003 0.000 0.239 101 D C 0.710 177.106 176.300 0.159 0.000 1.064 101 D CA -0.726 53.318 54.000 0.073 0.000 0.829 101 D CB 1.374 42.239 40.800 0.109 0.000 1.129 101 D HN 0.803 nan 8.370 nan 0.000 0.506 102 I N 1.522 122.109 120.570 0.028 0.000 2.850 102 I HA -0.089 4.079 4.170 -0.003 0.000 0.266 102 I C 1.220 177.399 176.117 0.103 0.000 1.257 102 I CA 1.335 62.709 61.300 0.123 0.000 1.465 102 I CB -0.399 37.639 38.000 0.064 0.000 1.091 102 I HN 0.332 nan 8.210 nan 0.000 0.467 103 T N -2.206 112.398 114.554 0.084 0.000 3.086 103 T HA 0.149 4.497 4.350 -0.003 0.000 0.250 103 T C 0.555 175.302 174.700 0.079 0.000 1.074 103 T CA -0.306 61.833 62.100 0.066 0.000 0.988 103 T CB -0.425 68.472 68.868 0.049 0.000 0.988 103 T HN 0.404 nan 8.240 nan 0.000 0.530 104 N N 1.315 120.085 118.700 0.116 0.000 2.617 104 N HA 0.186 4.924 4.740 -0.003 0.000 0.263 104 N C 0.385 175.980 175.510 0.142 0.000 1.074 104 N CA -0.464 52.656 53.050 0.117 0.000 0.841 104 N CB 1.904 40.465 38.487 0.124 0.000 1.221 104 N HN 0.373 nan 8.380 nan 0.000 0.529 105 E N 1.848 122.109 120.200 0.102 0.000 2.110 105 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 105 E C 0.916 177.588 176.600 0.119 0.000 0.988 105 E CA 0.959 57.427 56.400 0.114 0.000 0.804 105 E CB 0.270 30.015 29.700 0.076 0.000 0.745 105 E HN 0.571 nan 8.360 nan 0.000 0.458 106 E N 0.686 120.936 120.200 0.084 0.000 2.110 106 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 106 E C 2.068 178.714 176.600 0.078 0.000 0.988 106 E CA 1.550 57.985 56.400 0.057 0.000 0.804 106 E CB -0.171 29.558 29.700 0.049 0.000 0.745 106 E HN 0.336 nan 8.360 nan 0.000 0.458 107 S N -0.262 115.521 115.700 0.138 0.000 2.423 107 S HA -0.128 4.341 4.470 -0.003 0.000 0.231 107 S C 1.992 176.722 174.600 0.217 0.000 1.014 107 S CA 0.781 59.095 58.200 0.190 0.000 0.965 107 S CB -0.662 62.681 63.200 0.239 0.000 0.785 107 S HN 0.308 nan 8.310 nan 0.000 0.495 108 F N 3.076 122.990 119.950 -0.059 0.000 2.146 108 F HA 0.243 4.767 4.527 -0.004 0.000 0.298 108 F C 2.478 178.092 175.800 -0.310 0.000 1.096 108 F CA 0.510 58.276 58.000 -0.390 0.000 1.275 108 F CB -1.057 37.595 39.000 -0.580 0.000 1.008 108 F HN 0.285 nan 8.300 nan 0.000 0.480 109 A N 0.416 123.085 122.820 -0.252 0.000 1.902 109 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 109 A C 2.245 179.684 177.584 -0.242 0.000 1.181 109 A CA 1.750 53.579 52.037 -0.347 0.000 0.623 109 A CB -0.759 18.130 19.000 -0.185 0.000 0.818 109 A HN 0.378 nan 8.150 nan 0.000 0.443 110 R N 0.248 120.688 120.500 -0.100 0.000 2.096 110 R HA -0.012 4.326 4.340 -0.003 0.000 0.235 110 R C 2.089 178.406 176.300 0.029 0.000 1.127 110 R CA 1.843 57.912 56.100 -0.052 0.000 0.968 110 R CB -0.823 29.507 30.300 0.050 0.000 0.861 110 R HN 0.385 nan 8.270 nan 0.000 0.440 111 A N 0.769 123.639 122.820 0.084 0.000 1.933 111 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 111 A C 1.916 179.535 177.584 0.058 0.000 1.175 111 A CA 1.712 53.865 52.037 0.193 0.000 0.628 111 A CB -0.404 18.724 19.000 0.213 0.000 0.814 111 A HN 0.406 nan 8.150 nan 0.000 0.444 112 K N -0.234 120.033 120.400 -0.222 0.000 2.147 112 K HA -0.107 4.211 4.320 -0.003 0.000 0.205 112 K C 1.489 178.049 176.600 -0.066 0.000 1.049 112 K CA 1.267 57.425 56.287 -0.215 0.000 0.936 112 K CB -0.211 31.959 32.500 -0.549 0.000 0.722 112 K HN 0.397 nan 8.250 nan 0.000 0.446 113 N N 0.110 118.738 118.700 -0.120 0.000 2.270 113 N HA -0.117 4.621 4.740 -0.003 0.000 0.181 113 N C 1.453 176.899 175.510 -0.107 0.000 1.016 113 N CA 0.954 53.917 53.050 -0.145 0.000 0.870 113 N CB -0.170 38.175 38.487 -0.238 0.000 0.979 113 N HN 0.312 nan 8.380 nan 0.000 0.431 114 W N 1.034 122.311 121.300 -0.038 0.000 2.381 114 W HA -0.074 4.583 4.660 -0.004 0.000 0.301 114 W C 2.207 178.707 176.519 -0.032 0.000 1.205 114 W CA 0.314 57.644 57.345 -0.026 0.000 1.285 114 W CB -0.356 29.101 29.460 -0.006 0.000 1.133 114 W HN -0.187 nan 8.180 nan 0.000 0.521 115 V N 0.832 120.886 119.914 0.234 0.000 2.343 115 V HA -0.320 3.798 4.120 -0.003 0.000 0.247 115 V C 2.298 178.435 176.094 0.073 0.000 1.051 115 V CA 1.748 64.133 62.300 0.141 0.000 1.036 115 V CB -0.731 31.193 31.823 0.168 0.000 0.654 115 V HN 0.143 nan 8.190 nan 0.000 0.451 116 K N -0.133 120.300 120.400 0.055 0.000 2.057 116 K HA -0.257 4.061 4.320 -0.003 0.000 0.207 116 K C 2.183 178.789 176.600 0.010 0.000 1.049 116 K CA 1.856 58.153 56.287 0.018 0.000 0.931 116 K CB -0.227 32.270 32.500 -0.005 0.000 0.714 116 K HN 0.615 nan 8.250 nan 0.000 0.440 117 E N 1.195 121.408 120.200 0.022 0.000 2.077 117 E HA -0.160 4.189 4.350 -0.003 0.000 0.193 117 E C 2.115 178.681 176.600 -0.057 0.000 0.989 117 E CA 0.753 57.169 56.400 0.026 0.000 0.800 117 E CB 0.004 29.763 29.700 0.098 0.000 0.746 117 E HN 0.191 nan 8.360 nan 0.000 0.452 118 L N 0.395 121.562 121.223 -0.094 0.000 2.056 118 L HA -0.200 4.138 4.340 -0.003 0.000 0.207 118 L C 2.706 179.524 176.870 -0.087 0.000 1.078 118 L CA 1.347 56.065 54.840 -0.204 0.000 0.749 118 L CB -0.389 41.589 42.059 -0.135 0.000 0.901 118 L HN 0.220 nan 8.230 nan 0.000 0.433 119 Q N -0.331 119.448 119.800 -0.035 0.000 2.226 119 Q HA -0.183 4.155 4.340 -0.003 0.000 0.204 119 Q C 2.220 178.216 176.000 -0.007 0.000 0.975 119 Q CA 1.292 57.085 55.803 -0.017 0.000 0.866 119 Q CB 0.013 28.743 28.738 -0.013 0.000 0.915 119 Q HN 0.478 nan 8.270 nan 0.000 0.440 120 R N -0.741 119.758 120.500 -0.002 0.000 2.189 120 R HA 0.048 4.386 4.340 -0.003 0.000 0.203 120 R C 1.487 177.810 176.300 0.039 0.000 1.012 120 R CA 0.561 56.670 56.100 0.016 0.000 1.015 120 R CB 0.466 30.777 30.300 0.017 0.000 0.938 120 R HN 0.117 nan 8.270 nan 0.000 0.472 121 Q N -0.907 118.923 119.800 0.050 0.000 2.211 121 Q HA 0.341 4.679 4.340 -0.003 0.000 0.242 121 Q C 0.209 176.327 176.000 0.197 0.000 0.825 121 Q CA 0.147 56.030 55.803 0.133 0.000 0.951 121 Q CB 1.540 30.418 28.738 0.234 0.000 1.130 121 Q HN 0.148 nan 8.270 nan 0.000 0.496 122 A N 0.918 123.789 122.820 0.085 0.000 2.298 122 A HA 0.514 4.832 4.320 -0.003 0.000 0.302 122 A C 0.161 177.807 177.584 0.104 0.000 1.177 122 A CA -0.301 51.824 52.037 0.146 0.000 0.912 122 A CB 0.441 19.442 19.000 0.002 0.000 1.331 122 A HN 0.062 nan 8.150 nan 0.000 0.504 123 S N 0.531 116.298 115.700 0.111 0.000 2.552 123 S HA 0.147 4.615 4.470 -0.003 0.000 0.289 123 S C -0.979 173.651 174.600 0.050 0.000 1.304 123 S CA -0.432 57.815 58.200 0.079 0.000 1.063 123 S CB 0.368 63.618 63.200 0.083 0.000 0.848 123 S HN 0.456 nan 8.310 nan 0.000 0.499 124 P HA -0.076 nan 4.420 nan 0.000 0.222 124 P C 0.090 177.400 177.300 0.016 0.000 1.147 124 P CA 1.206 64.320 63.100 0.023 0.000 0.790 124 P CB -0.223 31.489 31.700 0.020 0.000 0.780 125 N N -0.651 118.062 118.700 0.022 0.000 2.268 125 N HA 0.156 4.894 4.740 -0.003 0.000 0.204 125 N C 0.721 176.239 175.510 0.015 0.000 1.124 125 N CA -0.425 52.632 53.050 0.013 0.000 0.838 125 N CB 0.042 38.537 38.487 0.012 0.000 0.994 125 N HN 0.174 nan 8.380 nan 0.000 0.489 126 I N 1.527 122.113 120.570 0.027 0.000 2.752 126 I HA -0.047 4.121 4.170 -0.003 0.000 0.287 126 I C -0.272 175.852 176.117 0.011 0.000 1.188 126 I CA -0.047 61.273 61.300 0.034 0.000 1.427 126 I CB 0.668 38.698 38.000 0.050 0.000 1.365 126 I HN -0.219 nan 8.210 nan 0.000 0.585 127 V N 8.776 128.693 119.914 0.004 0.000 2.406 127 V HA 0.306 4.424 4.120 -0.003 0.000 0.272 127 V C 0.215 176.309 176.094 -0.000 0.000 1.043 127 V CA -0.298 61.991 62.300 -0.018 0.000 0.915 127 V CB 1.121 32.909 31.823 -0.058 0.000 0.988 127 V HN 0.437 nan 8.190 nan 0.000 0.466 128 I N 4.679 125.247 120.570 -0.003 0.000 2.362 128 I HA 0.689 4.857 4.170 -0.003 0.000 0.289 128 I C 0.345 176.470 176.117 0.014 0.000 0.994 128 I CA -0.348 60.958 61.300 0.010 0.000 1.158 128 I CB 1.687 39.695 38.000 0.013 0.000 1.315 128 I HN 0.651 nan 8.210 nan 0.000 0.451 129 A N 6.569 129.396 122.820 0.012 0.000 2.320 129 A HA 0.857 5.175 4.320 -0.003 0.000 0.334 129 A C -1.167 176.463 177.584 0.076 0.000 1.147 129 A CA -0.518 51.529 52.037 0.017 0.000 0.820 129 A CB 1.546 20.509 19.000 -0.061 0.000 1.218 129 A HN 0.615 nan 8.150 nan 0.000 0.482 130 L N 1.476 122.799 121.223 0.166 0.000 2.376 130 L HA 0.641 4.979 4.340 -0.003 0.000 0.275 130 L C -0.117 176.938 176.870 0.309 0.000 0.987 130 L CA 0.077 55.102 54.840 0.309 0.000 0.828 130 L CB 1.887 44.223 42.059 0.461 0.000 1.249 130 L HN 0.605 nan 8.230 nan 0.000 0.409 131 S N 3.475 119.275 115.700 0.167 0.000 2.433 131 S HA 0.738 5.206 4.470 -0.003 0.000 0.310 131 S C 0.137 174.625 174.600 -0.187 0.000 1.097 131 S CA -0.198 57.990 58.200 -0.020 0.000 1.103 131 S CB 0.756 63.896 63.200 -0.100 0.000 0.992 131 S HN 0.964 nan 8.310 nan 0.000 0.469 132 G N 4.405 113.044 108.800 -0.269 0.000 2.663 132 G HA2 0.255 4.213 3.960 -0.003 0.000 0.320 132 G HA3 0.255 4.213 3.960 -0.003 0.000 0.320 132 G C -0.040 174.605 174.900 -0.425 0.000 0.937 132 G CA -0.576 44.037 45.100 -0.810 0.000 1.332 132 G HN 0.699 nan 8.290 nan 0.000 0.461 133 N N 1.207 119.675 118.700 -0.386 0.000 2.408 133 N HA 0.245 4.983 4.740 -0.003 0.000 0.260 133 N C 0.727 176.162 175.510 -0.126 0.000 1.242 133 N CA -0.374 52.565 53.050 -0.185 0.000 0.959 133 N CB 0.415 38.835 38.487 -0.112 0.000 1.201 133 N HN 0.474 nan 8.380 nan 0.000 0.511 134 K N -0.792 119.557 120.400 -0.084 0.000 3.167 134 K HA -0.193 4.125 4.320 -0.003 0.000 0.272 134 K C 0.204 176.766 176.600 -0.064 0.000 1.137 134 K CA 0.566 56.815 56.287 -0.063 0.000 0.800 134 K CB -1.986 30.500 32.500 -0.025 0.000 1.253 134 K HN 0.543 nan 8.250 nan 0.000 0.497 135 A N 1.373 124.147 122.820 -0.078 0.000 2.125 135 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 135 A C 1.847 179.394 177.584 -0.061 0.000 1.156 135 A CA 1.673 53.674 52.037 -0.059 0.000 0.671 135 A CB -0.229 18.731 19.000 -0.067 0.000 0.794 135 A HN 0.625 nan 8.150 nan 0.000 0.459 136 D N -0.015 120.336 120.400 -0.081 0.000 2.348 136 D HA -0.081 4.557 4.640 -0.003 0.000 0.216 136 D C 0.979 177.244 176.300 -0.057 0.000 0.970 136 D CA 0.516 54.466 54.000 -0.082 0.000 0.889 136 D CB -0.266 40.463 40.800 -0.119 0.000 0.912 136 D HN 0.494 nan 8.370 nan 0.000 0.524 137 L N 0.814 122.012 121.223 -0.042 0.000 2.928 137 L HA 0.338 4.676 4.340 -0.003 0.000 0.236 137 L C 1.978 178.842 176.870 -0.010 0.000 1.290 137 L CA -0.370 54.458 54.840 -0.021 0.000 1.099 137 L CB 0.251 42.305 42.059 -0.009 0.000 1.437 137 L HN -0.047 nan 8.230 nan 0.000 0.493 138 A N 1.095 123.906 122.820 -0.015 0.000 2.070 138 A HA -0.224 4.094 4.320 -0.003 0.000 0.220 138 A C 1.940 179.523 177.584 -0.000 0.000 1.159 138 A CA 1.815 53.849 52.037 -0.005 0.000 0.656 138 A CB -0.688 18.303 19.000 -0.015 0.000 0.800 138 A HN 0.781 nan 8.150 nan 0.000 0.453 139 N N -1.000 117.698 118.700 -0.004 0.000 2.520 139 N HA -0.099 4.639 4.740 -0.003 0.000 0.185 139 N C 0.946 176.460 175.510 0.006 0.000 1.068 139 N CA 1.235 54.285 53.050 -0.000 0.000 0.911 139 N CB -0.141 38.345 38.487 -0.003 0.000 0.961 139 N HN 0.431 nan 8.380 nan 0.000 0.446 140 K N 0.005 120.410 120.400 0.010 0.000 2.564 140 K HA 0.138 4.456 4.320 -0.003 0.000 0.205 140 K C -0.340 176.274 176.600 0.022 0.000 1.053 140 K CA -0.553 55.744 56.287 0.017 0.000 1.072 140 K CB 0.622 33.134 32.500 0.019 0.000 0.822 140 K HN 0.125 nan 8.250 nan 0.000 0.497 141 R N 0.900 121.413 120.500 0.022 0.000 2.583 141 R HA -0.038 4.300 4.340 -0.003 0.000 0.274 141 R C 0.360 176.676 176.300 0.027 0.000 0.998 141 R CA 0.608 56.726 56.100 0.029 0.000 1.081 141 R CB 0.529 30.848 30.300 0.032 0.000 0.940 141 R HN 0.255 nan 8.270 nan 0.000 0.413 142 A N 4.431 127.268 122.820 0.029 0.000 2.312 142 A HA 0.218 4.536 4.320 -0.003 0.000 0.215 142 A C -0.458 177.117 177.584 -0.015 0.000 1.256 142 A CA -0.153 51.895 52.037 0.019 0.000 0.966 142 A CB 0.829 19.850 19.000 0.035 0.000 1.053 142 A HN 0.394 nan 8.150 nan 0.000 0.510 143 V N 1.631 121.521 119.914 -0.039 0.000 2.378 143 V HA 0.243 4.361 4.120 -0.003 0.000 0.288 143 V C -0.859 175.168 176.094 -0.112 0.000 1.016 143 V CA -0.836 61.353 62.300 -0.185 0.000 0.840 143 V CB 1.237 32.812 31.823 -0.414 0.000 0.994 143 V HN 0.477 nan 8.190 nan 0.000 0.431 144 D N 2.461 122.799 120.400 -0.105 0.000 2.458 144 D HA 0.013 4.651 4.640 -0.003 0.000 0.243 144 D C 0.853 177.162 176.300 0.016 0.000 1.146 144 D CA 0.093 54.090 54.000 -0.006 0.000 0.877 144 D CB 0.618 41.414 40.800 -0.006 0.000 1.176 144 D HN 0.425 nan 8.370 nan 0.000 0.461 145 F N 3.189 123.152 119.950 0.022 0.000 2.095 145 F HA -0.208 4.317 4.527 -0.003 0.000 0.298 145 F C 2.130 177.983 175.800 0.088 0.000 1.104 145 F CA 1.534 59.606 58.000 0.121 0.000 1.232 145 F CB -0.179 38.906 39.000 0.141 0.000 0.987 145 F HN 0.462 nan 8.300 nan 0.000 0.475 146 Q N 0.960 120.864 119.800 0.175 0.000 2.170 146 Q HA -0.232 4.106 4.340 -0.003 0.000 0.203 146 Q C 2.161 178.114 176.000 -0.077 0.000 0.976 146 Q CA 2.096 57.932 55.803 0.057 0.000 0.858 146 Q CB -0.552 28.272 28.738 0.143 0.000 0.907 146 Q HN 0.700 nan 8.270 nan 0.000 0.433 147 E N -1.119 119.036 120.200 -0.076 0.000 2.072 147 E HA -0.156 4.192 4.350 -0.003 0.000 0.191 147 E C 1.688 178.222 176.600 -0.110 0.000 0.985 147 E CA 0.968 57.331 56.400 -0.062 0.000 0.801 147 E CB -0.196 29.478 29.700 -0.044 0.000 0.750 147 E HN 0.417 nan 8.360 nan 0.000 0.452 148 A N 0.734 123.358 122.820 -0.326 0.000 1.930 148 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 148 A C 2.126 179.268 177.584 -0.738 0.000 1.175 148 A CA 1.637 53.363 52.037 -0.518 0.000 0.627 148 A CB -0.574 17.901 19.000 -0.876 0.000 0.815 148 A HN 0.312 nan 8.150 nan 0.000 0.443 149 Q N 0.141 119.487 119.800 -0.757 0.000 2.084 149 Q HA -0.134 4.204 4.340 -0.003 0.000 0.202 149 Q C 2.260 178.138 176.000 -0.204 0.000 0.978 149 Q CA 2.259 57.786 55.803 -0.460 0.000 0.844 149 Q CB -0.526 28.030 28.738 -0.304 0.000 0.898 149 Q HN 0.562 nan 8.270 nan 0.000 0.426 150 S N -1.162 114.459 115.700 -0.131 0.000 2.368 150 S HA -0.190 4.279 4.470 -0.003 0.000 0.225 150 S C 1.844 176.412 174.600 -0.052 0.000 1.030 150 S CA 1.156 59.322 58.200 -0.056 0.000 0.999 150 S CB -0.670 62.520 63.200 -0.016 0.000 0.844 150 S HN 0.657 nan 8.310 nan 0.000 0.459 151 Y N 2.141 122.365 120.300 -0.127 0.000 2.165 151 Y HA -0.042 4.508 4.550 0.000 0.000 0.286 151 Y C 2.364 178.196 175.900 -0.113 0.000 1.155 151 Y CA 1.392 59.426 58.100 -0.110 0.000 1.164 151 Y CB -1.040 37.365 38.460 -0.092 0.000 0.978 151 Y HN 0.298 nan 8.280 nan 0.000 0.513 152 A N 0.252 122.888 122.820 -0.308 0.000 1.902 152 A HA -0.179 4.140 4.320 -0.003 0.000 0.217 152 A C 1.940 179.392 177.584 -0.221 0.000 1.181 152 A CA 1.956 53.815 52.037 -0.296 0.000 0.623 152 A CB -0.874 18.070 19.000 -0.094 0.000 0.818 152 A HN 0.552 nan 8.150 nan 0.000 0.443 153 D N 0.397 120.709 120.400 -0.146 0.000 2.097 153 D HA -0.123 4.515 4.640 -0.003 0.000 0.195 153 D C 1.261 177.487 176.300 -0.124 0.000 0.989 153 D CA 1.466 55.410 54.000 -0.094 0.000 0.827 153 D CB -0.488 40.280 40.800 -0.053 0.000 0.966 153 D HN 0.371 nan 8.370 nan 0.000 0.456 154 D N 0.179 120.485 120.400 -0.157 0.000 2.218 154 D HA -0.068 4.570 4.640 -0.003 0.000 0.204 154 D C 0.991 177.177 176.300 -0.189 0.000 0.976 154 D CA 0.645 54.557 54.000 -0.146 0.000 0.853 154 D CB -0.171 40.554 40.800 -0.124 0.000 0.939 154 D HN 0.229 nan 8.370 nan 0.000 0.481 155 N N -0.028 118.493 118.700 -0.298 0.000 2.238 155 N HA 0.017 4.756 4.740 -0.003 0.000 0.222 155 N C -0.561 174.836 175.510 -0.187 0.000 1.133 155 N CA 0.049 52.929 53.050 -0.282 0.000 0.854 155 N CB 0.797 38.991 38.487 -0.488 0.000 1.041 155 N HN -0.205 nan 8.380 nan 0.000 0.510 156 S N 0.810 116.425 115.700 -0.142 0.000 3.628 156 S HA -0.161 4.307 4.470 -0.003 0.000 0.373 156 S C -0.091 174.465 174.600 -0.073 0.000 0.968 156 S CA 0.490 58.639 58.200 -0.086 0.000 1.215 156 S CB -1.570 61.592 63.200 -0.064 0.000 0.912 156 S HN 0.338 nan 8.310 nan 0.000 0.495 157 L N 0.500 121.676 121.223 -0.079 0.000 2.346 157 L HA 0.621 4.959 4.340 -0.003 0.000 0.274 157 L C 0.317 177.206 176.870 0.031 0.000 1.007 157 L CA -0.774 54.050 54.840 -0.026 0.000 0.818 157 L CB 1.493 43.535 42.059 -0.028 0.000 1.284 157 L HN 0.287 nan 8.230 nan 0.000 0.424 158 L N 3.166 124.416 121.223 0.046 0.000 2.312 158 L HA 0.333 4.672 4.340 -0.003 0.000 0.287 158 L C -0.929 176.018 176.870 0.128 0.000 1.091 158 L CA -0.225 54.648 54.840 0.056 0.000 0.846 158 L CB 0.267 42.328 42.059 0.003 0.000 1.219 158 L HN 0.433 nan 8.230 nan 0.000 0.439 159 F N 6.684 126.631 119.950 -0.007 0.000 2.421 159 F HA 0.698 5.222 4.527 -0.005 0.000 0.337 159 F C -0.631 175.181 175.800 0.020 0.000 1.105 159 F CA -0.782 57.226 58.000 0.013 0.000 1.049 159 F CB 1.269 40.270 39.000 0.003 0.000 1.139 159 F HN 0.356 nan 8.300 nan 0.000 0.479 160 M N 4.529 123.624 119.600 -0.842 0.000 2.413 160 M HA 0.251 4.729 4.480 -0.003 0.000 0.287 160 M C -1.199 174.626 176.300 -0.792 0.000 1.186 160 M CA -0.659 54.174 55.300 -0.778 0.000 0.927 160 M CB 2.778 35.186 32.600 -0.321 0.000 1.715 160 M HN 0.532 nan 8.290 nan 0.000 0.478 161 E N 1.700 121.584 120.200 -0.526 0.000 2.301 161 E HA 0.507 4.856 4.350 -0.003 0.000 0.275 161 E C -0.534 175.956 176.600 -0.183 0.000 1.030 161 E CA -0.161 56.090 56.400 -0.247 0.000 0.852 161 E CB 1.719 31.412 29.700 -0.012 0.000 1.060 161 E HN 0.664 nan 8.360 nan 0.000 0.401 162 T N -1.109 113.351 114.554 -0.157 0.000 2.901 162 T HA 0.523 4.871 4.350 -0.003 0.000 0.293 162 T C -0.516 174.120 174.700 -0.108 0.000 1.084 162 T CA -0.929 61.098 62.100 -0.121 0.000 1.008 162 T CB 1.807 70.610 68.868 -0.110 0.000 1.170 162 T HN 0.214 nan 8.240 nan 0.000 0.509 163 S N -0.267 115.372 115.700 -0.102 0.000 2.789 163 S HA 0.585 5.053 4.470 -0.003 0.000 0.286 163 S C 1.092 175.604 174.600 -0.145 0.000 1.153 163 S CA -0.158 57.963 58.200 -0.132 0.000 1.084 163 S CB 0.479 63.586 63.200 -0.154 0.000 1.036 163 S HN 1.124 nan 8.310 nan 0.000 0.484 164 A N 4.808 127.556 122.820 -0.121 0.000 2.019 164 A HA -0.032 4.286 4.320 -0.003 0.000 0.219 164 A C 1.982 179.343 177.584 -0.371 0.000 1.164 164 A CA 1.612 53.601 52.037 -0.080 0.000 0.644 164 A CB -0.399 18.666 19.000 0.108 0.000 0.805 164 A HN 0.801 nan 8.150 nan 0.000 0.449 165 K N -0.416 119.526 120.400 -0.763 0.000 2.057 165 K HA -0.138 4.180 4.320 -0.003 0.000 0.206 165 K C 1.979 178.196 176.600 -0.639 0.000 1.050 165 K CA 1.927 57.381 56.287 -1.389 0.000 0.935 165 K CB -0.176 31.640 32.500 -1.139 0.000 0.715 165 K HN 0.605 nan 8.250 nan 0.000 0.439 166 T N -3.115 111.221 114.554 -0.363 0.000 3.037 166 T HA 0.061 4.409 4.350 -0.003 0.000 0.251 166 T C 0.971 175.585 174.700 -0.142 0.000 1.079 166 T CA 0.775 62.747 62.100 -0.214 0.000 1.067 166 T CB 0.112 68.885 68.868 -0.159 0.000 0.948 166 T HN 0.375 nan 8.240 nan 0.000 0.496 167 S N -0.195 115.425 115.700 -0.133 0.000 2.417 167 S HA -0.213 4.255 4.470 -0.003 0.000 0.260 167 S C 0.194 174.761 174.600 -0.054 0.000 1.333 167 S CA 0.465 58.623 58.200 -0.070 0.000 1.219 167 S CB -2.692 60.479 63.200 -0.048 0.000 1.510 167 S HN 0.763 nan 8.310 nan 0.000 0.656 168 M N 2.556 122.110 119.600 -0.077 0.000 2.336 168 M HA 0.128 4.606 4.480 -0.003 0.000 0.371 168 M C 0.617 176.882 176.300 -0.059 0.000 1.542 168 M CA 1.473 56.732 55.300 -0.069 0.000 0.959 168 M CB -0.372 32.177 32.600 -0.085 0.000 2.033 168 M HN 0.435 nan 8.290 nan 0.000 0.472 169 N N 2.013 120.686 118.700 -0.045 0.000 2.732 169 N HA -0.194 4.544 4.740 -0.003 0.000 0.250 169 N C 0.519 176.020 175.510 -0.016 0.000 1.097 169 N CA 1.000 54.024 53.050 -0.042 0.000 0.812 169 N CB -1.528 36.910 38.487 -0.082 0.000 1.148 169 N HN 0.560 nan 8.380 nan 0.000 0.572 170 V N 0.842 120.770 119.914 0.024 0.000 2.255 170 V HA -0.158 3.960 4.120 -0.003 0.000 0.243 170 V C 2.309 178.515 176.094 0.187 0.000 1.038 170 V CA 2.122 64.486 62.300 0.105 0.000 1.008 170 V CB -0.392 31.499 31.823 0.113 0.000 0.645 170 V HN 0.548 nan 8.190 nan 0.000 0.449 171 N N 0.038 118.840 118.700 0.170 0.000 2.166 171 N HA -0.210 4.529 4.740 -0.003 0.000 0.186 171 N C 1.792 177.385 175.510 0.139 0.000 1.019 171 N CA 1.574 54.760 53.050 0.226 0.000 0.856 171 N CB 0.130 38.728 38.487 0.185 0.000 0.993 171 N HN 0.518 nan 8.380 nan 0.000 0.426 172 E N 1.146 121.391 120.200 0.074 0.000 2.085 172 E HA -0.095 4.253 4.350 -0.003 0.000 0.194 172 E C 1.931 178.530 176.600 -0.001 0.000 0.994 172 E CA 0.725 57.145 56.400 0.034 0.000 0.801 172 E CB -0.217 29.484 29.700 0.001 0.000 0.743 172 E HN 0.423 nan 8.360 nan 0.000 0.453 173 I N -0.494 120.043 120.570 -0.054 0.000 2.315 173 I HA -0.240 3.929 4.170 -0.003 0.000 0.248 173 I C 1.383 177.376 176.117 -0.207 0.000 1.117 173 I CA 0.958 62.164 61.300 -0.158 0.000 1.404 173 I CB 0.065 37.913 38.000 -0.253 0.000 1.071 173 I HN 0.059 nan 8.210 nan 0.000 0.419 174 F N -0.002 119.799 119.950 -0.248 0.000 2.146 174 F HA -0.227 4.299 4.527 -0.002 0.000 0.298 174 F C 2.420 178.248 175.800 0.048 0.000 1.096 174 F CA 1.218 59.043 58.000 -0.292 0.000 1.275 174 F CB -0.437 37.786 39.000 -1.295 0.000 1.008 174 F HN 0.022 nan 8.300 nan 0.000 0.480 175 M N -0.279 119.450 119.600 0.215 0.000 2.229 175 M HA -0.089 4.389 4.480 -0.003 0.000 0.264 175 M C 2.485 178.861 176.300 0.127 0.000 1.063 175 M CA 1.435 56.880 55.300 0.243 0.000 1.114 175 M CB -1.752 30.961 32.600 0.188 0.000 1.387 175 M HN 0.184 nan 8.290 nan 0.000 0.420 176 A N 0.426 123.279 122.820 0.055 0.000 1.930 176 A HA -0.101 4.217 4.320 -0.003 0.000 0.217 176 A C 2.269 179.839 177.584 -0.024 0.000 1.175 176 A CA 1.183 53.223 52.037 0.006 0.000 0.627 176 A CB -0.750 18.238 19.000 -0.019 0.000 0.815 176 A HN 0.436 nan 8.150 nan 0.000 0.443 177 I N -0.303 120.251 120.570 -0.026 0.000 2.202 177 I HA -0.267 3.901 4.170 -0.003 0.000 0.242 177 I C 2.982 178.977 176.117 -0.205 0.000 1.091 177 I CA 1.039 62.284 61.300 -0.091 0.000 1.368 177 I CB -0.333 37.642 38.000 -0.042 0.000 1.058 177 I HN 0.349 nan 8.210 nan 0.000 0.410 178 A N 0.791 123.528 122.820 -0.138 0.000 1.940 178 A HA -0.244 4.074 4.320 -0.003 0.000 0.219 178 A C 2.274 179.750 177.584 -0.180 0.000 1.176 178 A CA 1.720 53.589 52.037 -0.280 0.000 0.631 178 A CB -0.493 18.506 19.000 -0.002 0.000 0.814 178 A HN 0.349 nan 8.150 nan 0.000 0.446 179 K N -0.613 119.743 120.400 -0.073 0.000 2.209 179 K HA -0.066 4.252 4.320 -0.003 0.000 0.204 179 K C 1.319 177.871 176.600 -0.079 0.000 1.048 179 K CA 1.068 57.324 56.287 -0.053 0.000 0.940 179 K CB -0.010 32.481 32.500 -0.015 0.000 0.729 179 K HN 0.174 nan 8.250 nan 0.000 0.451 180 K N 0.515 120.850 120.400 -0.107 0.000 2.404 180 K HA 0.161 4.479 4.320 -0.003 0.000 0.194 180 K C 0.773 177.293 176.600 -0.133 0.000 1.023 180 K CA 0.211 56.437 56.287 -0.101 0.000 1.094 180 K CB 0.170 32.620 32.500 -0.085 0.000 0.841 180 K HN 0.103 nan 8.250 nan 0.000 0.523 181 L N 0.000 121.102 121.223 -0.202 0.000 2.949 181 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 181 L CA 0.000 54.708 54.840 -0.221 0.000 0.813 181 L CB 0.000 41.806 42.059 -0.421 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502