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 1y7m_1_A DATA FIRST_RESID 2 DATA SEQUENCE LTYQVKQGDT LNSIAADFRI STAALLQANP SLQAGLTAGQ SIVIPGLPDP DATA SEQUENCE YTIPYHIAVS IGAKTLTLSL NNRVXKTYPI AVGKILTQTP TGEFYIINRQ DATA SEQUENCE RNPGGPFGAY WLSLSAAHYG IHGTNNPASI GKAVSKGCIR XHNKDVIELA DATA SEQUENCE SIVPNGTRVT INR 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.791 176.870 -0.131 0.000 1.165 2 L CA 0.000 54.749 54.840 -0.151 0.000 0.813 2 L CB 0.000 41.904 42.059 -0.259 0.000 0.961 3 T N 1.068 115.581 114.554 -0.068 0.000 2.797 3 T HA 0.570 4.919 4.350 -0.001 0.000 0.279 3 T C -1.086 173.640 174.700 0.044 0.000 0.991 3 T CA -0.464 61.625 62.100 -0.018 0.000 0.979 3 T CB 1.410 70.288 68.868 0.016 0.000 0.943 3 T HN 0.470 nan 8.240 nan 0.000 0.444 4 Y N 2.744 122.980 120.300 -0.106 0.000 2.341 4 Y HA 0.493 5.043 4.550 -0.001 0.000 0.338 4 Y C -0.080 175.825 175.900 0.010 0.000 0.965 4 Y CA -1.089 56.988 58.100 -0.037 0.000 1.108 4 Y CB 1.998 40.358 38.460 -0.165 0.000 1.180 4 Y HN 0.886 nan 8.280 nan 0.000 0.458 5 Q N 5.686 125.176 119.800 -0.517 0.000 2.296 5 Q HA 0.380 4.720 4.340 -0.001 0.000 0.263 5 Q C -0.984 174.552 176.000 -0.773 0.000 1.026 5 Q CA -0.479 55.061 55.803 -0.438 0.000 0.912 5 Q CB 0.825 29.412 28.738 -0.251 0.000 1.198 5 Q HN 0.730 nan 8.270 nan 0.000 0.407 6 V N 5.126 124.805 119.914 -0.392 0.000 2.529 6 V HA 0.152 4.271 4.120 -0.001 0.000 0.292 6 V C -0.701 175.320 176.094 -0.122 0.000 1.028 6 V CA 0.024 62.223 62.300 -0.169 0.000 1.074 6 V CB 0.305 32.167 31.823 0.065 0.000 0.958 6 V HN 0.823 nan 8.190 nan 0.000 0.481 7 K N 4.896 125.262 120.400 -0.056 0.000 2.109 7 K HA 0.445 4.765 4.320 -0.001 0.000 0.243 7 K C -0.226 176.387 176.600 0.022 0.000 1.006 7 K CA -0.633 55.639 56.287 -0.024 0.000 0.917 7 K CB 0.739 33.244 32.500 0.007 0.000 1.081 7 K HN 0.737 nan 8.250 nan 0.000 0.468 8 Q N 0.187 119.995 119.800 0.014 0.000 2.337 8 Q HA 0.117 4.457 4.340 -0.001 0.000 0.270 8 Q C 0.684 176.706 176.000 0.037 0.000 1.002 8 Q CA 0.835 56.651 55.803 0.022 0.000 0.888 8 Q CB 0.761 29.506 28.738 0.012 0.000 1.222 8 Q HN 0.934 nan 8.270 nan 0.000 0.400 9 G N 2.774 111.599 108.800 0.041 0.000 2.153 9 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.252 9 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.252 9 G C -0.438 174.503 174.900 0.068 0.000 0.994 9 G CA 0.062 45.191 45.100 0.049 0.000 0.698 9 G HN 0.620 nan 8.290 nan 0.000 0.521 10 D N 0.954 121.405 120.400 0.086 0.000 2.304 10 D HA 0.542 5.182 4.640 -0.001 0.000 0.250 10 D C 1.199 177.557 176.300 0.095 0.000 1.107 10 D CA 0.863 54.934 54.000 0.118 0.000 0.885 10 D CB 1.256 42.164 40.800 0.180 0.000 1.192 10 D HN 0.427 nan 8.370 nan 0.000 0.436 11 T N -0.852 113.757 114.554 0.091 0.000 2.923 11 T HA 0.291 4.640 4.350 -0.001 0.000 0.281 11 T C 1.408 176.160 174.700 0.087 0.000 0.995 11 T CA -0.861 61.285 62.100 0.076 0.000 0.985 11 T CB 0.800 69.705 68.868 0.062 0.000 1.114 11 T HN 0.291 nan 8.240 nan 0.000 0.548 12 L N 0.529 121.794 121.223 0.070 0.000 2.083 12 L HA -0.074 4.265 4.340 -0.001 0.000 0.209 12 L C 2.589 179.498 176.870 0.065 0.000 1.083 12 L CA 1.322 56.202 54.840 0.066 0.000 0.752 12 L CB -0.424 41.664 42.059 0.048 0.000 0.899 12 L HN 0.687 nan 8.230 nan 0.000 0.433 13 N N -0.570 118.165 118.700 0.058 0.000 2.142 13 N HA -0.164 4.576 4.740 -0.001 0.000 0.186 13 N C 1.963 177.513 175.510 0.067 0.000 1.023 13 N CA 1.668 54.751 53.050 0.055 0.000 0.852 13 N CB -0.056 38.459 38.487 0.045 0.000 0.998 13 N HN 0.430 nan 8.380 nan 0.000 0.424 14 S N 0.960 116.705 115.700 0.076 0.000 2.419 14 S HA -0.035 4.435 4.470 -0.001 0.000 0.233 14 S C 2.050 176.709 174.600 0.099 0.000 1.016 14 S CA 0.571 58.823 58.200 0.086 0.000 0.974 14 S CB -0.500 62.755 63.200 0.092 0.000 0.786 14 S HN 0.237 nan 8.310 nan 0.000 0.492 15 I N 1.879 122.518 120.570 0.114 0.000 2.286 15 I HA -0.055 4.115 4.170 -0.001 0.000 0.245 15 I C 3.056 179.277 176.117 0.172 0.000 1.104 15 I CA 0.998 62.381 61.300 0.140 0.000 1.397 15 I CB -0.624 37.453 38.000 0.128 0.000 1.072 15 I HN 0.418 nan 8.210 nan 0.000 0.417 16 A N 0.832 123.720 122.820 0.112 0.000 1.902 16 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 16 A C 2.538 180.181 177.584 0.099 0.000 1.181 16 A CA 1.769 53.867 52.037 0.101 0.000 0.623 16 A CB -0.768 18.268 19.000 0.061 0.000 0.818 16 A HN 0.417 nan 8.150 nan 0.000 0.443 17 A N 0.130 122.996 122.820 0.076 0.000 1.877 17 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 17 A C 1.798 179.410 177.584 0.045 0.000 1.186 17 A CA 1.952 54.023 52.037 0.058 0.000 0.620 17 A CB -0.671 18.364 19.000 0.058 0.000 0.822 17 A HN 0.442 nan 8.150 nan 0.000 0.443 18 D N -0.985 119.430 120.400 0.024 0.000 2.123 18 D HA -0.116 4.524 4.640 -0.001 0.000 0.196 18 D C 1.052 177.192 176.300 -0.267 0.000 0.992 18 D CA 1.231 55.157 54.000 -0.124 0.000 0.833 18 D CB -0.302 40.361 40.800 -0.228 0.000 0.954 18 D HN 0.503 nan 8.370 nan 0.000 0.455 19 F N 0.178 120.117 119.950 -0.018 0.000 2.693 19 F HA 0.212 4.739 4.527 -0.001 0.000 0.303 19 F C 0.364 176.165 175.800 0.001 0.000 1.097 19 F CA -0.279 57.709 58.000 -0.020 0.000 1.330 19 F CB 0.329 39.279 39.000 -0.083 0.000 1.067 19 F HN -0.331 nan 8.300 nan 0.000 0.565 20 R N 1.042 121.613 120.500 0.119 0.000 3.333 20 R HA -0.199 4.140 4.340 -0.001 0.000 0.256 20 R C -0.506 175.839 176.300 0.075 0.000 1.010 20 R CA 0.862 57.008 56.100 0.077 0.000 0.680 20 R CB -3.055 27.286 30.300 0.068 0.000 1.102 20 R HN 0.632 nan 8.270 nan 0.000 0.440 21 I N -4.216 116.402 120.570 0.080 0.000 3.264 21 I HA 0.635 4.805 4.170 -0.001 0.000 0.315 21 I C 0.472 176.611 176.117 0.037 0.000 1.154 21 I CA -1.144 60.186 61.300 0.050 0.000 0.962 21 I CB 2.245 40.273 38.000 0.046 0.000 1.265 21 I HN 0.046 nan 8.210 nan 0.000 0.463 22 S N -0.151 115.563 115.700 0.022 0.000 2.601 22 S HA 0.209 4.679 4.470 -0.001 0.000 0.271 22 S C 1.093 175.703 174.600 0.018 0.000 1.305 22 S CA 0.115 58.326 58.200 0.017 0.000 1.022 22 S CB 1.100 64.306 63.200 0.010 0.000 0.940 22 S HN 0.912 nan 8.310 nan 0.000 0.525 23 T N -1.387 113.179 114.554 0.019 0.000 3.007 23 T HA 0.044 4.394 4.350 -0.001 0.000 0.270 23 T C 1.482 176.189 174.700 0.012 0.000 1.107 23 T CA 0.728 62.840 62.100 0.020 0.000 1.118 23 T CB -0.501 68.381 68.868 0.023 0.000 0.889 23 T HN 0.799 nan 8.240 nan 0.000 0.506 24 A N 1.753 124.578 122.820 0.009 0.000 1.909 24 A HA 0.758 5.077 4.320 -0.001 0.000 0.210 24 A C 1.851 179.435 177.584 0.001 0.000 1.273 24 A CA 0.334 52.374 52.037 0.005 0.000 0.654 24 A CB -0.841 18.162 19.000 0.005 0.000 0.945 24 A HN 0.724 nan 8.150 nan 0.000 0.471 25 A N -0.206 122.615 122.820 0.001 0.000 2.618 25 A HA 0.486 4.806 4.320 -0.001 0.000 0.293 25 A C 0.883 178.463 177.584 -0.006 0.000 1.413 25 A CA 0.719 52.755 52.037 -0.002 0.000 1.074 25 A CB -1.139 17.861 19.000 0.000 0.000 1.087 25 A HN 1.151 nan 8.150 nan 0.000 0.553 26 L N -0.039 121.179 121.223 -0.008 0.000 2.590 26 L HA -0.329 4.010 4.340 -0.001 0.000 0.437 26 L C 2.016 178.876 176.870 -0.018 0.000 0.699 26 L CA 1.292 56.124 54.840 -0.014 0.000 3.223 26 L CB -1.466 40.581 42.059 -0.019 0.000 0.615 26 L HN 0.609 nan 8.230 nan 0.000 0.771 27 L N -0.016 121.197 121.223 -0.017 0.000 1.956 27 L HA -0.328 4.012 4.340 -0.001 0.000 0.216 27 L C 2.445 179.310 176.870 -0.009 0.000 1.073 27 L CA 2.636 57.465 54.840 -0.019 0.000 0.762 27 L CB -0.400 41.654 42.059 -0.008 0.000 0.889 27 L HN 0.518 nan 8.230 nan 0.000 0.433 28 Q N -1.238 118.561 119.800 -0.001 0.000 2.119 28 Q HA -0.168 4.172 4.340 -0.001 0.000 0.201 28 Q C 2.150 178.148 176.000 -0.003 0.000 0.972 28 Q CA 1.409 57.213 55.803 0.002 0.000 0.847 28 Q CB -0.028 28.713 28.738 0.005 0.000 0.903 28 Q HN 0.596 nan 8.270 nan 0.000 0.433 29 A N 1.433 124.250 122.820 -0.005 0.000 1.832 29 A HA -0.232 4.088 4.320 -0.001 0.000 0.214 29 A C 1.754 179.332 177.584 -0.010 0.000 1.200 29 A CA 1.673 53.706 52.037 -0.006 0.000 0.610 29 A CB -0.998 17.998 19.000 -0.007 0.000 0.842 29 A HN 0.472 nan 8.150 nan 0.000 0.444 30 N N -0.510 118.180 118.700 -0.016 0.000 2.094 30 N HA -0.093 4.646 4.740 -0.001 0.000 0.191 30 N C -1.956 173.544 175.510 -0.017 0.000 1.023 30 N CA 0.879 53.917 53.050 -0.020 0.000 0.857 30 N CB -0.186 38.291 38.487 -0.018 0.000 1.013 30 N HN 0.254 nan 8.380 nan 0.000 0.426 31 P HA 0.284 nan 4.420 nan 0.000 0.262 31 P C -0.480 176.818 177.300 -0.003 0.000 1.579 31 P CA -0.208 62.887 63.100 -0.008 0.000 1.111 31 P CB 1.807 33.503 31.700 -0.007 0.000 1.386 32 S N 3.068 118.766 115.700 -0.003 0.000 2.370 32 S HA -0.176 4.294 4.470 -0.001 0.000 0.226 32 S C 1.690 176.291 174.600 0.001 0.000 1.033 32 S CA 1.178 59.378 58.200 -0.001 0.000 1.011 32 S CB -0.800 62.399 63.200 -0.002 0.000 0.852 32 S HN 0.547 nan 8.310 nan 0.000 0.457 33 L N 0.101 121.325 121.223 0.002 0.000 2.465 33 L HA 0.100 4.439 4.340 -0.001 0.000 0.224 33 L C 0.154 177.028 176.870 0.006 0.000 1.145 33 L CA 0.637 55.479 54.840 0.003 0.000 0.834 33 L CB -0.497 41.563 42.059 0.002 0.000 0.944 33 L HN 0.069 nan 8.230 nan 0.000 0.451 34 Q N 2.479 122.284 119.800 0.008 0.000 2.430 34 Q HA 0.129 4.468 4.340 -0.001 0.000 0.263 34 Q C 0.196 176.203 176.000 0.012 0.000 1.319 34 Q CA 0.901 56.711 55.803 0.012 0.000 0.926 34 Q CB 0.215 28.961 28.738 0.013 0.000 1.522 34 Q HN 0.564 nan 8.270 nan 0.000 0.506 35 A N 1.687 124.514 122.820 0.012 0.000 3.165 35 A HA 0.565 4.884 4.320 -0.001 0.000 0.212 35 A C 0.205 177.797 177.584 0.012 0.000 0.935 35 A CA 0.133 52.176 52.037 0.011 0.000 1.100 35 A CB 0.065 19.070 19.000 0.008 0.000 1.260 35 A HN 0.614 nan 8.150 nan 0.000 0.532 36 G N 0.695 109.504 108.800 0.015 0.000 3.239 36 G HA2 0.446 4.405 3.960 -0.001 0.000 0.666 36 G HA3 0.446 4.405 3.960 -0.001 0.000 0.666 36 G C -0.696 174.216 174.900 0.020 0.000 1.313 36 G CA -0.437 44.673 45.100 0.017 0.000 1.001 36 G HN 1.699 nan 8.290 nan 0.000 0.573 37 L N 1.922 123.160 121.223 0.025 0.000 2.453 37 L HA 0.833 5.173 4.340 -0.001 0.000 0.272 37 L C 0.495 177.381 176.870 0.026 0.000 1.182 37 L CA 0.531 55.390 54.840 0.032 0.000 0.858 37 L CB 0.159 42.241 42.059 0.037 0.000 1.120 37 L HN 1.188 nan 8.230 nan 0.000 0.474 38 T N 2.019 116.588 114.554 0.025 0.000 3.009 38 T HA 0.758 5.107 4.350 -0.001 0.000 0.346 38 T C 0.083 174.789 174.700 0.010 0.000 1.092 38 T CA -0.166 61.943 62.100 0.015 0.000 1.080 38 T CB 0.564 69.438 68.868 0.010 0.000 1.037 38 T HN 1.069 nan 8.240 nan 0.000 0.487 39 A N 1.879 124.704 122.820 0.009 0.000 2.491 39 A HA 0.639 4.958 4.320 -0.001 0.000 0.261 39 A C 1.590 179.165 177.584 -0.015 0.000 1.101 39 A CA 0.411 52.447 52.037 -0.001 0.000 0.772 39 A CB -0.885 18.118 19.000 0.005 0.000 1.043 39 A HN 2.163 nan 8.150 nan 0.000 0.501 40 G N 1.282 110.062 108.800 -0.033 0.000 2.218 40 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.216 40 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.216 40 G C 0.373 175.249 174.900 -0.041 0.000 0.994 40 G CA 0.477 45.553 45.100 -0.040 0.000 0.637 40 G HN 0.929 nan 8.290 nan 0.000 0.505 41 Q N 0.619 120.400 119.800 -0.032 0.000 2.185 41 Q HA 0.774 5.113 4.340 -0.001 0.000 0.225 41 Q C -0.027 175.950 176.000 -0.039 0.000 0.983 41 Q CA 0.124 55.911 55.803 -0.028 0.000 0.950 41 Q CB 1.198 29.928 28.738 -0.013 0.000 1.176 41 Q HN 0.302 nan 8.270 nan 0.000 0.510 42 S N 0.872 116.556 115.700 -0.027 0.000 2.502 42 S HA 0.713 5.183 4.470 -0.001 0.000 0.304 42 S C -0.681 173.915 174.600 -0.007 0.000 1.097 42 S CA -0.795 57.388 58.200 -0.028 0.000 1.045 42 S CB 0.513 63.699 63.200 -0.024 0.000 1.019 42 S HN 0.545 nan 8.310 nan 0.000 0.481 43 I N -0.311 120.264 120.570 0.008 0.000 3.002 43 I HA 0.861 5.031 4.170 -0.001 0.000 0.310 43 I C -0.411 175.692 176.117 -0.022 0.000 1.087 43 I CA -1.462 59.839 61.300 0.002 0.000 1.017 43 I CB 1.753 39.764 38.000 0.019 0.000 1.226 43 I HN 0.460 nan 8.210 nan 0.000 0.443 44 V N 2.350 122.236 119.914 -0.047 0.000 2.612 44 V HA 0.572 4.691 4.120 -0.001 0.000 0.301 44 V C -0.411 175.602 176.094 -0.135 0.000 1.046 44 V CA -0.472 61.779 62.300 -0.081 0.000 0.946 44 V CB 1.701 33.490 31.823 -0.057 0.000 1.003 44 V HN 0.598 nan 8.190 nan 0.000 0.459 45 I N 5.158 125.608 120.570 -0.200 0.000 2.359 45 I HA 0.371 4.541 4.170 -0.001 0.000 0.284 45 I C -1.763 174.264 176.117 -0.150 0.000 1.018 45 I CA -1.926 59.215 61.300 -0.264 0.000 1.173 45 I CB 1.162 38.842 38.000 -0.534 0.000 1.326 45 I HN 0.498 nan 8.210 nan 0.000 0.462 46 P HA -0.121 nan 4.420 nan 0.000 0.215 46 P C 1.571 178.848 177.300 -0.039 0.000 1.157 46 P CA 1.196 64.263 63.100 -0.055 0.000 0.874 46 P CB 0.357 32.035 31.700 -0.037 0.000 0.790 47 G N -1.688 107.096 108.800 -0.027 0.000 2.848 47 G HA2 0.093 4.053 3.960 -0.001 0.000 0.208 47 G HA3 0.093 4.053 3.960 -0.001 0.000 0.208 47 G C 0.254 175.150 174.900 -0.008 0.000 1.152 47 G CA 0.152 45.248 45.100 -0.007 0.000 0.789 47 G HN 0.201 nan 8.290 nan 0.000 0.531 48 L N 1.059 122.264 121.223 -0.030 0.000 2.362 48 L HA 0.417 4.756 4.340 -0.001 0.000 0.271 48 L C -2.010 174.832 176.870 -0.046 0.000 1.002 48 L CA -2.272 52.549 54.840 -0.032 0.000 0.818 48 L CB 2.655 44.686 42.059 -0.047 0.000 1.298 48 L HN -0.123 nan 8.230 nan 0.000 0.420 49 P HA 0.011 nan 4.420 nan 0.000 0.272 49 P C -1.037 176.233 177.300 -0.050 0.000 1.240 49 P CA -0.385 62.700 63.100 -0.024 0.000 0.791 49 P CB 0.660 32.359 31.700 -0.001 0.000 0.978 50 D N 1.599 121.985 120.400 -0.024 0.000 2.401 50 D HA 0.013 4.653 4.640 -0.001 0.000 0.254 50 D C -1.263 175.012 176.300 -0.041 0.000 1.192 50 D CA -1.914 52.077 54.000 -0.016 0.000 0.885 50 D CB 0.474 41.307 40.800 0.056 0.000 1.147 50 D HN 0.162 nan 8.370 nan 0.000 0.478 51 P HA -0.126 nan 4.420 nan 0.000 0.226 51 P C 0.810 177.985 177.300 -0.207 0.000 1.153 51 P CA 0.831 63.816 63.100 -0.191 0.000 0.777 51 P CB -0.057 31.486 31.700 -0.262 0.000 0.794 52 Y N 0.741 121.078 120.300 0.061 0.000 2.561 52 Y HA -0.058 4.492 4.550 -0.001 0.000 0.291 52 Y C 2.500 178.427 175.900 0.046 0.000 1.141 52 Y CA 1.409 59.546 58.100 0.062 0.000 1.303 52 Y CB -0.993 37.499 38.460 0.053 0.000 1.015 52 Y HN 0.083 nan 8.280 nan 0.000 0.547 53 T N -2.491 112.142 114.554 0.132 0.000 3.081 53 T HA 0.136 4.486 4.350 -0.001 0.000 0.255 53 T C 0.434 175.172 174.700 0.064 0.000 1.113 53 T CA 0.087 62.239 62.100 0.086 0.000 1.082 53 T CB -0.436 68.471 68.868 0.064 0.000 0.939 53 T HN 0.093 nan 8.240 nan 0.000 0.506 54 I N 3.858 124.466 120.570 0.063 0.000 2.312 54 I HA 0.261 4.431 4.170 -0.001 0.000 0.291 54 I C -1.391 174.764 176.117 0.063 0.000 1.031 54 I CA -2.511 58.838 61.300 0.082 0.000 1.293 54 I CB 1.960 40.022 38.000 0.103 0.000 1.403 54 I HN -0.024 nan 8.210 nan 0.000 0.484 55 P HA -0.067 nan 4.420 nan 0.000 0.245 55 P C -0.236 176.972 177.300 -0.152 0.000 1.212 55 P CA 0.691 63.729 63.100 -0.104 0.000 0.774 55 P CB -0.022 31.553 31.700 -0.209 0.000 0.999 56 Y N 0.022 120.362 120.300 0.068 0.000 2.301 56 Y HA 0.398 4.947 4.550 -0.001 0.000 0.325 56 Y C 0.777 176.740 175.900 0.106 0.000 1.203 56 Y CA -0.007 58.140 58.100 0.078 0.000 1.255 56 Y CB 0.736 39.225 38.460 0.048 0.000 1.232 56 Y HN -0.039 nan 8.280 nan 0.000 0.501 57 H N 2.231 121.424 119.070 0.205 0.000 3.083 57 H HA 0.471 5.026 4.556 -0.000 0.000 0.339 57 H C -1.557 173.836 175.328 0.108 0.000 1.020 57 H CA -0.583 55.538 56.048 0.122 0.000 1.360 57 H CB 0.834 30.647 29.762 0.084 0.000 1.811 57 H HN 0.603 nan 8.280 nan 0.000 0.493 58 I N 3.953 124.650 120.570 0.212 0.000 2.353 58 I HA 0.526 4.696 4.170 -0.001 0.000 0.293 58 I C -0.217 176.041 176.117 0.235 0.000 0.992 58 I CA -0.438 60.970 61.300 0.180 0.000 1.268 58 I CB 1.576 39.618 38.000 0.069 0.000 1.387 58 I HN 0.647 nan 8.210 nan 0.000 0.478 59 A N 6.527 129.452 122.820 0.175 0.000 2.319 59 A HA 0.745 5.064 4.320 -0.001 0.000 0.310 59 A C -0.861 176.771 177.584 0.079 0.000 1.152 59 A CA -0.498 51.618 52.037 0.131 0.000 0.783 59 A CB 1.173 20.224 19.000 0.084 0.000 1.184 59 A HN 0.427 nan 8.150 nan 0.000 0.474 60 V N 1.838 121.789 119.914 0.062 0.000 2.483 60 V HA 0.634 4.754 4.120 -0.001 0.000 0.295 60 V C 0.436 176.549 176.094 0.032 0.000 1.035 60 V CA -0.356 61.965 62.300 0.036 0.000 0.896 60 V CB 1.824 33.653 31.823 0.010 0.000 0.986 60 V HN 0.886 nan 8.190 nan 0.000 0.447 61 S N 4.166 119.880 115.700 0.023 0.000 2.566 61 S HA 0.501 4.970 4.470 -0.001 0.000 0.324 61 S C 0.860 175.467 174.600 0.012 0.000 1.081 61 S CA -0.620 57.590 58.200 0.018 0.000 1.105 61 S CB 0.708 63.917 63.200 0.016 0.000 0.981 61 S HN 0.549 nan 8.310 nan 0.000 0.464 62 I N 4.418 124.993 120.570 0.009 0.000 2.179 62 I HA -0.040 4.130 4.170 -0.001 0.000 0.242 62 I C 2.615 178.736 176.117 0.006 0.000 1.088 62 I CA 1.514 62.817 61.300 0.004 0.000 1.357 62 I CB -0.563 37.441 38.000 0.005 0.000 1.051 62 I HN 0.792 nan 8.210 nan 0.000 0.409 63 G N 0.452 109.256 108.800 0.008 0.000 2.459 63 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.217 63 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.217 63 G C 1.714 176.619 174.900 0.007 0.000 1.183 63 G CA 0.848 45.952 45.100 0.007 0.000 0.776 63 G HN 0.507 nan 8.290 nan 0.000 0.552 64 A N -0.506 122.319 122.820 0.009 0.000 2.208 64 A HA 0.344 4.664 4.320 -0.001 0.000 0.209 64 A C 1.334 178.926 177.584 0.012 0.000 1.161 64 A CA 1.172 53.215 52.037 0.010 0.000 0.782 64 A CB -0.164 18.841 19.000 0.010 0.000 0.816 64 A HN 0.310 nan 8.150 nan 0.000 0.477 65 K N 0.268 120.675 120.400 0.011 0.000 3.148 65 K HA -0.134 4.185 4.320 -0.001 0.000 0.267 65 K C -0.076 176.538 176.600 0.022 0.000 0.996 65 K CA 1.136 57.429 56.287 0.010 0.000 0.737 65 K CB -2.297 30.208 32.500 0.008 0.000 1.308 65 K HN 0.780 nan 8.250 nan 0.000 0.470 66 T N -2.391 112.178 114.554 0.026 0.000 2.893 66 T HA 0.685 5.034 4.350 -0.001 0.000 0.291 66 T C -0.491 174.240 174.700 0.052 0.000 1.028 66 T CA -1.124 61.003 62.100 0.044 0.000 0.995 66 T CB 2.100 70.987 68.868 0.032 0.000 1.051 66 T HN 0.220 nan 8.240 nan 0.000 0.470 67 L N 2.068 123.348 121.223 0.094 0.000 2.325 67 L HA 0.668 5.008 4.340 -0.001 0.000 0.281 67 L C -0.829 176.131 176.870 0.151 0.000 1.004 67 L CA -0.321 54.587 54.840 0.113 0.000 0.823 67 L CB 1.679 43.806 42.059 0.114 0.000 1.236 67 L HN 0.886 nan 8.230 nan 0.000 0.415 68 T N 5.780 120.395 114.554 0.102 0.000 2.770 68 T HA 0.411 4.761 4.350 -0.001 0.000 0.283 68 T C -0.675 174.089 174.700 0.107 0.000 0.988 68 T CA -0.312 61.830 62.100 0.069 0.000 0.957 68 T CB 1.399 70.287 68.868 0.032 0.000 0.930 68 T HN 0.393 nan 8.240 nan 0.000 0.443 69 L N 3.686 124.976 121.223 0.112 0.000 2.275 69 L HA 0.617 4.957 4.340 -0.001 0.000 0.288 69 L C -0.167 176.786 176.870 0.139 0.000 1.046 69 L CA 0.256 55.189 54.840 0.155 0.000 0.805 69 L CB 0.886 43.056 42.059 0.185 0.000 1.193 69 L HN 0.560 nan 8.230 nan 0.000 0.426 70 S N 5.497 121.302 115.700 0.175 0.000 2.578 70 S HA 0.662 5.131 4.470 -0.001 0.000 0.301 70 S C -0.927 173.766 174.600 0.156 0.000 1.091 70 S CA -0.671 57.607 58.200 0.129 0.000 1.032 70 S CB 1.677 64.923 63.200 0.077 0.000 1.064 70 S HN 0.661 nan 8.310 nan 0.000 0.508 71 L N 2.761 124.011 121.223 0.045 0.000 2.376 71 L HA 0.429 4.769 4.340 -0.001 0.000 0.275 71 L C -0.682 176.137 176.870 -0.085 0.000 0.987 71 L CA -0.434 54.341 54.840 -0.109 0.000 0.828 71 L CB 0.913 42.899 42.059 -0.122 0.000 1.249 71 L HN 0.729 nan 8.230 nan 0.000 0.409 72 N N 4.527 123.169 118.700 -0.096 0.000 2.699 72 N HA -0.240 4.499 4.740 -0.001 0.000 0.256 72 N C 0.034 175.531 175.510 -0.022 0.000 0.993 72 N CA 1.086 54.107 53.050 -0.049 0.000 0.759 72 N CB -0.787 37.664 38.487 -0.060 0.000 0.906 72 N HN 0.772 nan 8.380 nan 0.000 0.541 73 N N -1.430 117.264 118.700 -0.009 0.000 2.741 73 N HA -0.208 4.531 4.740 -0.001 0.000 0.250 73 N C -0.412 175.087 175.510 -0.019 0.000 1.115 73 N CA 1.032 54.071 53.050 -0.017 0.000 0.724 73 N CB -0.647 37.830 38.487 -0.017 0.000 1.090 73 N HN 0.602 nan 8.380 nan 0.000 0.558 74 R N 0.203 120.696 120.500 -0.012 0.000 2.513 74 R HA 0.465 4.804 4.340 -0.001 0.000 0.301 74 R C 0.482 176.783 176.300 0.003 0.000 0.968 74 R CA -0.661 55.434 56.100 -0.009 0.000 0.872 74 R CB 2.332 32.626 30.300 -0.010 0.000 1.177 74 R HN 0.063 nan 8.270 nan 0.000 0.444 78 T N 1.986 116.284 114.554 -0.426 0.000 2.861 78 T HA 0.786 5.135 4.350 -0.001 0.000 0.287 78 T C -1.291 173.179 174.700 -0.384 0.000 1.003 78 T CA -0.350 61.560 62.100 -0.316 0.000 0.977 78 T CB 0.433 69.230 68.868 -0.119 0.000 0.996 78 T HN 0.340 nan 8.240 nan 0.000 0.448 79 Y N 3.999 124.306 120.300 0.012 0.000 2.485 79 Y HA 0.589 5.139 4.550 -0.001 0.000 0.345 79 Y C -2.183 173.731 175.900 0.024 0.000 0.998 79 Y CA -2.568 55.544 58.100 0.021 0.000 1.059 79 Y CB 2.101 40.571 38.460 0.017 0.000 1.234 79 Y HN 0.500 nan 8.280 nan 0.000 0.461 80 P HA 0.394 nan 4.420 nan 0.000 0.277 80 P C -0.906 176.451 177.300 0.094 0.000 1.240 80 P CA -0.154 63.025 63.100 0.131 0.000 0.798 80 P CB 1.500 33.284 31.700 0.140 0.000 0.979 81 I N -2.198 118.390 120.570 0.030 0.000 2.994 81 I HA 0.835 5.005 4.170 -0.001 0.000 0.306 81 I C -0.903 175.185 176.117 -0.050 0.000 1.195 81 I CA -1.721 59.562 61.300 -0.030 0.000 1.001 81 I CB 2.167 40.146 38.000 -0.035 0.000 1.244 81 I HN 0.239 nan 8.210 nan 0.000 0.437 82 A N 2.995 125.763 122.820 -0.086 0.000 2.293 82 A HA 0.849 5.169 4.320 -0.001 0.000 0.302 82 A C -0.085 177.459 177.584 -0.067 0.000 1.119 82 A CA -0.277 51.717 52.037 -0.071 0.000 0.823 82 A CB 1.060 20.011 19.000 -0.082 0.000 1.097 82 A HN 1.211 nan 8.150 nan 0.000 0.491 83 V N -1.144 118.746 119.914 -0.039 0.000 3.156 83 V HA 0.940 5.059 4.120 -0.001 0.000 0.311 83 V C 0.538 176.629 176.094 -0.005 0.000 1.208 83 V CA -0.451 61.833 62.300 -0.026 0.000 1.063 83 V CB 0.944 32.757 31.823 -0.017 0.000 1.098 83 V HN 1.409 nan 8.190 nan 0.000 0.452 84 G N 0.247 109.056 108.800 0.015 0.000 2.527 84 G HA2 0.353 4.313 3.960 -0.001 0.000 0.248 84 G HA3 0.353 4.313 3.960 -0.001 0.000 0.248 84 G C -0.089 174.823 174.900 0.020 0.000 1.231 84 G CA -0.541 44.578 45.100 0.031 0.000 0.838 84 G HN 0.896 nan 8.290 nan 0.000 0.570 85 K N -0.002 120.410 120.400 0.019 0.000 2.344 85 K HA -0.029 4.291 4.320 -0.001 0.000 0.260 85 K C 1.800 178.410 176.600 0.017 0.000 0.988 85 K CA 0.074 56.369 56.287 0.014 0.000 0.909 85 K CB 0.618 33.125 32.500 0.011 0.000 0.968 85 K HN 0.488 nan 8.250 nan 0.000 0.505 86 I N -0.974 119.604 120.570 0.013 0.000 2.454 86 I HA -0.198 3.972 4.170 -0.001 0.000 0.254 86 I C 1.420 177.547 176.117 0.017 0.000 1.156 86 I CA 1.605 62.914 61.300 0.014 0.000 1.433 86 I CB -0.299 37.707 38.000 0.011 0.000 1.082 86 I HN 0.397 nan 8.210 nan 0.000 0.432 87 L N 0.611 121.845 121.223 0.017 0.000 2.585 87 L HA 0.219 4.558 4.340 -0.001 0.000 0.226 87 L C 0.571 177.456 176.870 0.026 0.000 1.113 87 L CA 0.586 55.437 54.840 0.019 0.000 0.876 87 L CB -0.335 41.731 42.059 0.013 0.000 1.072 87 L HN 0.504 nan 8.230 nan 0.000 0.468 88 T N -3.704 110.869 114.554 0.031 0.000 3.583 88 T HA 0.305 4.655 4.350 -0.001 0.000 0.266 88 T C -0.144 174.595 174.700 0.066 0.000 1.296 88 T CA -0.585 61.542 62.100 0.046 0.000 1.668 88 T CB 0.423 69.308 68.868 0.028 0.000 0.832 88 T HN 0.015 nan 8.240 nan 0.000 0.649 89 Q N 1.262 121.101 119.800 0.065 0.000 2.417 89 Q HA 0.349 4.688 4.340 -0.001 0.000 0.241 89 Q C 0.004 176.053 176.000 0.082 0.000 1.008 89 Q CA -0.270 55.566 55.803 0.055 0.000 0.901 89 Q CB 0.699 29.457 28.738 0.034 0.000 1.259 89 Q HN 0.442 nan 8.270 nan 0.000 0.489 90 T N 4.264 118.848 114.554 0.050 0.000 2.870 90 T HA 0.170 4.520 4.350 -0.001 0.000 0.300 90 T C -2.116 172.552 174.700 -0.053 0.000 0.989 90 T CA -0.958 61.150 62.100 0.012 0.000 1.139 90 T CB 0.284 69.142 68.868 -0.016 0.000 0.920 90 T HN 0.402 nan 8.240 nan 0.000 0.537 91 P HA 0.200 nan 4.420 nan 0.000 0.275 91 P C -0.090 177.249 177.300 0.066 0.000 1.228 91 P CA -0.467 62.587 63.100 -0.078 0.000 0.786 91 P CB 0.529 32.125 31.700 -0.173 0.000 0.927 92 T N -1.437 113.192 114.554 0.125 0.000 2.927 92 T HA 0.719 5.068 4.350 -0.001 0.000 0.281 92 T C 0.479 175.274 174.700 0.159 0.000 0.998 92 T CA 0.108 62.300 62.100 0.155 0.000 1.019 92 T CB 1.091 69.997 68.868 0.063 0.000 1.061 92 T HN 0.843 nan 8.240 nan 0.000 0.518 93 G N 0.536 109.377 108.800 0.069 0.000 2.352 93 G HA2 0.144 4.104 3.960 -0.001 0.000 0.324 93 G HA3 0.144 4.104 3.960 -0.001 0.000 0.324 93 G C -1.579 173.125 174.900 -0.326 0.000 1.249 93 G CA -0.862 44.131 45.100 -0.178 0.000 1.053 93 G HN 0.826 nan 8.290 nan 0.000 0.492 94 E N 0.177 120.028 120.200 -0.582 0.000 2.134 94 E HA 0.693 5.042 4.350 -0.001 0.000 0.278 94 E C -0.832 175.197 176.600 -0.951 0.000 0.959 94 E CA -0.076 56.005 56.400 -0.533 0.000 0.783 94 E CB 1.194 30.691 29.700 -0.338 0.000 1.095 94 E HN 0.318 nan 8.360 nan 0.000 0.399 95 F N 1.300 120.988 119.950 -0.436 0.000 2.691 95 F HA 0.525 5.052 4.527 -0.001 0.000 0.334 95 F C -0.391 174.937 175.800 -0.786 0.000 1.107 95 F CA -0.911 56.789 58.000 -0.500 0.000 0.991 95 F CB 1.141 39.977 39.000 -0.273 0.000 1.400 95 F HN 0.258 nan 8.300 nan 0.000 0.503 96 Y N 0.398 120.771 120.300 0.123 0.000 2.576 96 Y HA 0.529 5.078 4.550 -0.001 0.000 0.346 96 Y C -0.387 175.517 175.900 0.007 0.000 1.018 96 Y CA -1.330 56.796 58.100 0.043 0.000 1.050 96 Y CB 1.430 39.940 38.460 0.084 0.000 1.280 96 Y HN 0.123 nan 8.280 nan 0.000 0.474 97 I N 3.773 124.430 120.570 0.144 0.000 2.452 97 I HA -0.012 4.157 4.170 -0.001 0.000 0.287 97 I C 0.305 176.478 176.117 0.094 0.000 1.079 97 I CA 0.296 61.629 61.300 0.055 0.000 1.387 97 I CB 0.760 38.761 38.000 0.003 0.000 1.404 97 I HN 0.721 nan 8.210 nan 0.000 0.522 98 I N 5.246 125.861 120.570 0.076 0.000 2.899 98 I HA 0.120 4.290 4.170 -0.001 0.000 0.257 98 I C 0.775 176.944 176.117 0.087 0.000 1.115 98 I CA 0.702 62.062 61.300 0.100 0.000 1.451 98 I CB -0.490 37.567 38.000 0.096 0.000 1.251 98 I HN 0.581 nan 8.210 nan 0.000 0.456 99 N N 0.341 119.095 118.700 0.090 0.000 2.455 99 N HA 0.561 5.301 4.740 -0.001 0.000 0.278 99 N C -0.725 174.867 175.510 0.137 0.000 1.291 99 N CA -0.725 52.395 53.050 0.117 0.000 0.780 99 N CB 2.773 41.356 38.487 0.159 0.000 1.520 99 N HN 0.063 nan 8.380 nan 0.000 0.486 100 R N 0.245 120.848 120.500 0.173 0.000 2.774 100 R HA 0.497 4.836 4.340 -0.001 0.000 0.272 100 R C -1.726 174.728 176.300 0.257 0.000 1.000 100 R CA -0.850 55.412 56.100 0.269 0.000 0.906 100 R CB 1.818 32.292 30.300 0.290 0.000 1.227 100 R HN 0.531 nan 8.270 nan 0.000 0.468 101 Q N 1.527 121.490 119.800 0.273 0.000 2.268 101 Q HA 0.304 4.643 4.340 -0.001 0.000 0.266 101 Q C -1.353 174.455 176.000 -0.319 0.000 1.006 101 Q CA -0.797 55.022 55.803 0.025 0.000 0.824 101 Q CB 2.605 31.335 28.738 -0.014 0.000 1.306 101 Q HN 0.614 nan 8.270 nan 0.000 0.424 102 R N 3.095 123.231 120.500 -0.607 0.000 2.438 102 R HA 0.119 4.459 4.340 -0.001 0.000 0.287 102 R C -0.297 175.723 176.300 -0.466 0.000 1.077 102 R CA 0.127 55.593 56.100 -1.056 0.000 1.034 102 R CB 0.434 30.335 30.300 -0.666 0.000 0.993 102 R HN 0.857 nan 8.270 nan 0.000 0.459 103 N N 3.480 121.958 118.700 -0.369 0.000 2.686 103 N HA -0.131 4.609 4.740 -0.001 0.000 0.261 103 N C -1.827 173.638 175.510 -0.076 0.000 1.001 103 N CA 0.364 53.334 53.050 -0.134 0.000 0.764 103 N CB -0.142 38.288 38.487 -0.096 0.000 0.898 103 N HN 0.609 nan 8.380 nan 0.000 0.544 104 P HA -0.043 nan 4.420 nan 0.000 0.217 104 P C 1.098 178.434 177.300 0.059 0.000 1.150 104 P CA 1.882 64.982 63.100 -0.000 0.000 0.832 104 P CB 0.109 31.826 31.700 0.029 0.000 0.787 105 G N -1.002 107.848 108.800 0.084 0.000 2.725 105 G HA2 0.174 4.133 3.960 -0.001 0.000 0.220 105 G HA3 0.174 4.133 3.960 -0.001 0.000 0.220 105 G C 0.369 175.303 174.900 0.056 0.000 1.357 105 G CA -0.124 45.010 45.100 0.056 0.000 0.866 105 G HN 0.593 nan 8.290 nan 0.000 0.548 106 G N -0.747 108.040 108.800 -0.021 0.000 2.582 106 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.288 106 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.288 106 G C -0.345 174.435 174.900 -0.201 0.000 1.247 106 G CA 1.484 46.514 45.100 -0.118 0.000 0.972 106 G HN 1.541 nan 8.290 nan 0.000 0.557 107 P HA 0.148 nan 4.420 nan 0.000 0.242 107 P C 1.247 178.302 177.300 -0.408 0.000 1.197 107 P CA 1.123 63.960 63.100 -0.439 0.000 0.765 107 P CB -0.187 31.168 31.700 -0.575 0.000 0.936 108 F N -0.304 119.606 119.950 -0.067 0.000 2.776 108 F HA 0.302 4.828 4.527 -0.001 0.000 0.300 108 F C 1.954 177.825 175.800 0.118 0.000 1.116 108 F CA 0.411 58.362 58.000 -0.081 0.000 1.375 108 F CB -0.568 38.362 39.000 -0.116 0.000 1.109 108 F HN 0.044 nan 8.300 nan 0.000 0.585 109 G N 1.434 110.351 108.800 0.196 0.000 2.550 109 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.277 109 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.277 109 G C 1.102 176.093 174.900 0.151 0.000 1.190 109 G CA 0.154 45.348 45.100 0.156 0.000 0.971 109 G HN 0.464 nan 8.290 nan 0.000 0.559 110 A N -1.671 121.242 122.820 0.155 0.000 2.119 110 A HA 0.548 4.868 4.320 -0.001 0.000 0.216 110 A C 0.737 178.409 177.584 0.147 0.000 1.152 110 A CA 2.100 54.217 52.037 0.133 0.000 0.708 110 A CB 0.014 19.105 19.000 0.152 0.000 0.805 110 A HN 1.349 nan 8.150 nan 0.000 0.460 111 Y N -3.123 117.254 120.300 0.128 0.000 2.565 111 Y HA 0.423 4.973 4.550 -0.001 0.000 0.330 111 Y C -1.438 174.596 175.900 0.223 0.000 1.150 111 Y CA -1.076 57.102 58.100 0.130 0.000 1.055 111 Y CB 1.143 39.637 38.460 0.056 0.000 1.337 111 Y HN 0.307 nan 8.280 nan 0.000 0.457 112 W N 6.617 128.046 121.300 0.216 0.000 2.632 112 W HA 0.745 5.405 4.660 -0.000 0.000 0.328 112 W C -2.306 174.317 176.519 0.173 0.000 1.044 112 W CA -1.050 56.376 57.345 0.134 0.000 1.225 112 W CB 1.602 31.018 29.460 -0.073 0.000 1.396 112 W HN 0.488 nan 8.180 nan 0.000 0.499 113 L N 5.222 126.186 121.223 -0.432 0.000 2.372 113 L HA 0.214 4.554 4.340 -0.001 0.000 0.274 113 L C 0.417 176.914 176.870 -0.621 0.000 0.988 113 L CA -0.485 54.167 54.840 -0.313 0.000 0.833 113 L CB 1.982 43.899 42.059 -0.238 0.000 1.236 113 L HN 0.233 nan 8.230 nan 0.000 0.410 114 S N 3.655 119.240 115.700 -0.192 0.000 2.549 114 S HA 0.490 4.959 4.470 -0.001 0.000 0.279 114 S C 0.005 174.555 174.600 -0.083 0.000 1.321 114 S CA -0.416 57.776 58.200 -0.012 0.000 1.054 114 S CB 0.604 63.964 63.200 0.266 0.000 0.899 114 S HN 0.320 nan 8.310 nan 0.000 0.497 115 L N 2.062 123.225 121.223 -0.100 0.000 2.375 115 L HA 0.349 4.689 4.340 -0.001 0.000 0.268 115 L C 1.168 178.009 176.870 -0.047 0.000 1.058 115 L CA -0.592 54.191 54.840 -0.096 0.000 0.803 115 L CB 1.135 43.054 42.059 -0.233 0.000 1.212 115 L HN 0.760 nan 8.230 nan 0.000 0.451 116 S N 0.081 115.750 115.700 -0.052 0.000 3.009 116 S HA 0.342 4.812 4.470 -0.001 0.000 0.243 116 S C 0.181 174.711 174.600 -0.118 0.000 1.012 116 S CA -0.327 57.713 58.200 -0.266 0.000 1.113 116 S CB -0.542 62.393 63.200 -0.443 0.000 0.827 116 S HN 0.563 nan 8.310 nan 0.000 0.495 117 A N 1.004 123.833 122.820 0.014 0.000 2.335 117 A HA 0.825 5.145 4.320 -0.001 0.000 0.304 117 A C 0.281 177.984 177.584 0.198 0.000 1.118 117 A CA -0.544 51.544 52.037 0.084 0.000 0.757 117 A CB 0.824 19.822 19.000 -0.005 0.000 1.188 117 A HN 0.886 nan 8.150 nan 0.000 0.460 118 A N 2.337 125.263 122.820 0.178 0.000 2.580 118 A HA 0.353 4.672 4.320 -0.001 0.000 0.244 118 A C 1.123 178.913 177.584 0.343 0.000 1.045 118 A CA 1.330 53.485 52.037 0.197 0.000 0.761 118 A CB -0.504 18.585 19.000 0.148 0.000 0.962 118 A HN 1.890 nan 8.150 nan 0.000 0.512 119 H N -0.137 119.013 119.070 0.135 0.000 3.641 119 H HA -0.197 4.358 4.556 -0.001 0.000 0.193 119 H C -0.993 174.335 175.328 0.001 0.000 1.013 119 H CA 1.992 58.062 56.048 0.037 0.000 1.212 119 H CB -1.649 28.065 29.762 -0.080 0.000 1.089 119 H HN 0.752 nan 8.280 nan 0.000 0.339 120 Y N -0.207 120.261 120.300 0.280 0.000 2.420 120 Y HA 0.586 5.135 4.550 -0.001 0.000 0.334 120 Y C 1.316 177.216 175.900 -0.000 0.000 1.094 120 Y CA 0.568 58.751 58.100 0.139 0.000 1.126 120 Y CB 2.257 40.674 38.460 -0.073 0.000 1.217 120 Y HN 0.301 nan 8.280 nan 0.000 0.462 121 G N 1.321 110.014 108.800 -0.179 0.000 2.600 121 G HA2 0.616 4.576 3.960 -0.001 0.000 0.293 121 G HA3 0.616 4.576 3.960 -0.001 0.000 0.293 121 G C -2.021 172.507 174.900 -0.620 0.000 1.408 121 G CA -0.908 43.724 45.100 -0.780 0.000 0.782 121 G HN 0.483 nan 8.290 nan 0.000 0.482 122 I N 1.304 121.485 120.570 -0.648 0.000 2.354 122 I HA 0.525 4.695 4.170 -0.001 0.000 0.292 122 I C 0.000 175.888 176.117 -0.383 0.000 0.989 122 I CA -0.724 60.311 61.300 -0.442 0.000 1.188 122 I CB 1.822 39.632 38.000 -0.317 0.000 1.342 122 I HN 0.821 nan 8.210 nan 0.000 0.457 123 H N 3.210 122.144 119.070 -0.226 0.000 2.966 123 H HA 0.813 5.369 4.556 -0.001 0.000 0.330 123 H C -0.117 175.236 175.328 0.041 0.000 1.292 123 H CA -0.878 55.154 56.048 -0.026 0.000 1.127 123 H CB 0.614 30.501 29.762 0.209 0.000 1.863 123 H HN 0.500 nan 8.280 nan 0.000 0.543 124 G N -1.012 107.988 108.800 0.333 0.000 2.504 124 G HA2 0.459 4.419 3.960 -0.001 0.000 0.257 124 G HA3 0.459 4.419 3.960 -0.001 0.000 0.257 124 G C -0.709 174.362 174.900 0.285 0.000 1.451 124 G CA 0.008 45.235 45.100 0.211 0.000 1.059 124 G HN 0.801 nan 8.290 nan 0.000 0.550 125 T N -1.302 113.346 114.554 0.157 0.000 2.977 125 T HA 0.278 4.628 4.350 -0.001 0.000 0.345 125 T C -0.348 174.381 174.700 0.049 0.000 1.562 125 T CA -0.290 61.873 62.100 0.106 0.000 1.090 125 T CB 1.221 70.111 68.868 0.038 0.000 1.383 125 T HN 0.643 nan 8.240 nan 0.000 0.484 126 N N 2.667 121.376 118.700 0.015 0.000 2.235 126 N HA 0.108 4.848 4.740 -0.001 0.000 0.209 126 N C 0.113 175.617 175.510 -0.010 0.000 1.122 126 N CA -0.264 52.786 53.050 0.000 0.000 0.845 126 N CB -0.032 38.443 38.487 -0.019 0.000 1.004 126 N HN 0.621 nan 8.380 nan 0.000 0.499 127 N N 0.790 119.480 118.700 -0.015 0.000 2.918 127 N HA 0.260 5.000 4.740 -0.001 0.000 0.270 127 N C -2.056 173.433 175.510 -0.035 0.000 1.536 127 N CA -1.606 51.431 53.050 -0.021 0.000 0.877 127 N CB 1.060 39.531 38.487 -0.028 0.000 1.190 127 N HN -0.137 nan 8.380 nan 0.000 0.492 128 P HA -0.080 nan 4.420 nan 0.000 0.219 128 P C 1.030 178.290 177.300 -0.066 0.000 1.146 128 P CA 0.784 63.849 63.100 -0.059 0.000 0.808 128 P CB 0.234 31.973 31.700 0.065 0.000 0.779 129 A N 0.038 122.849 122.820 -0.015 0.000 2.172 129 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 129 A C 2.225 179.793 177.584 -0.028 0.000 1.154 129 A CA 1.714 53.749 52.037 -0.004 0.000 0.701 129 A CB -1.350 17.654 19.000 0.006 0.000 0.789 129 A HN 0.346 nan 8.150 nan 0.000 0.465 130 S N -0.586 115.082 115.700 -0.053 0.000 2.489 130 S HA 0.126 4.595 4.470 -0.001 0.000 0.228 130 S C 0.609 175.164 174.600 -0.074 0.000 0.995 130 S CA -0.173 57.995 58.200 -0.052 0.000 0.934 130 S CB -0.627 62.545 63.200 -0.046 0.000 0.771 130 S HN 0.339 nan 8.310 nan 0.000 0.522 131 I N 2.342 122.833 120.570 -0.131 0.000 2.692 131 I HA 0.410 4.579 4.170 -0.001 0.000 0.284 131 I C 1.593 177.675 176.117 -0.057 0.000 1.159 131 I CA 1.265 62.476 61.300 -0.149 0.000 1.423 131 I CB 0.424 38.214 38.000 -0.351 0.000 1.380 131 I HN 0.422 nan 8.210 nan 0.000 0.580 132 G N 3.916 112.696 108.800 -0.032 0.000 2.195 132 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.246 132 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.246 132 G C 0.208 175.104 174.900 -0.006 0.000 0.984 132 G CA -0.293 44.806 45.100 -0.002 0.000 0.633 132 G HN 0.537 nan 8.290 nan 0.000 0.525 133 K N 0.000 120.390 120.400 -0.018 0.000 2.281 133 K HA 0.750 5.069 4.320 -0.001 0.000 0.242 133 K C 0.082 176.673 176.600 -0.014 0.000 0.971 133 K CA -0.268 56.012 56.287 -0.012 0.000 0.834 133 K CB 2.021 34.513 32.500 -0.012 0.000 1.181 133 K HN 0.484 nan 8.250 nan 0.000 0.435 134 A N 1.843 124.659 122.820 -0.007 0.000 2.671 134 A HA 0.247 4.566 4.320 -0.001 0.000 0.306 134 A C 0.213 177.796 177.584 -0.003 0.000 1.473 134 A CA -0.138 51.897 52.037 -0.004 0.000 1.155 134 A CB -0.235 18.766 19.000 0.001 0.000 1.123 134 A HN 0.498 nan 8.150 nan 0.000 0.545 135 V N 2.218 122.129 119.914 -0.005 0.000 3.359 135 V HA 0.091 4.210 4.120 -0.001 0.000 0.270 135 V C 1.090 177.185 176.094 0.002 0.000 1.583 135 V CA 1.188 63.485 62.300 -0.004 0.000 1.019 135 V CB 0.184 32.000 31.823 -0.012 0.000 0.831 135 V HN 0.915 nan 8.190 nan 0.000 0.426 136 S N -0.379 115.326 115.700 0.009 0.000 2.713 136 S HA 0.308 4.778 4.470 -0.001 0.000 0.277 136 S C 0.757 175.374 174.600 0.028 0.000 1.168 136 S CA -0.279 57.937 58.200 0.026 0.000 0.994 136 S CB 1.202 64.423 63.200 0.035 0.000 1.054 136 S HN 0.299 nan 8.310 nan 0.000 0.555 137 K N -0.194 120.225 120.400 0.031 0.000 2.486 137 K HA 0.221 4.541 4.320 -0.001 0.000 0.194 137 K C 1.200 177.806 176.600 0.009 0.000 1.033 137 K CA 0.652 56.938 56.287 -0.002 0.000 1.004 137 K CB -0.059 32.414 32.500 -0.044 0.000 0.798 137 K HN 0.908 nan 8.250 nan 0.000 0.495 138 G N -0.060 108.777 108.800 0.061 0.000 3.465 138 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.219 138 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.219 138 G C 0.182 175.214 174.900 0.221 0.000 0.984 138 G CA -0.695 44.525 45.100 0.199 0.000 0.864 138 G HN 0.213 nan 8.290 nan 0.000 0.485 139 C N 1.627 120.997 119.300 0.118 0.000 2.700 139 C HA 0.517 4.976 4.460 -0.001 0.000 0.397 139 C C 1.177 176.132 174.990 -0.059 0.000 1.301 139 C CA -0.006 59.058 59.018 0.077 0.000 2.219 139 C CB -0.239 27.616 27.740 0.192 0.000 2.699 139 C HN 0.389 nan 8.230 nan 0.000 0.669 140 I N 3.090 123.562 120.570 -0.163 0.000 2.371 140 I HA 0.279 4.449 4.170 -0.001 0.000 0.290 140 I C 0.701 176.585 176.117 -0.388 0.000 1.028 140 I CA 0.413 61.584 61.300 -0.214 0.000 1.345 140 I CB 0.236 38.122 38.000 -0.189 0.000 1.407 140 I HN 0.674 nan 8.210 nan 0.000 0.501 144 N N 1.713 120.501 118.700 0.146 0.000 2.061 144 N HA -0.183 4.556 4.740 -0.001 0.000 0.193 144 N C 1.730 177.289 175.510 0.082 0.000 1.030 144 N CA 1.941 55.055 53.050 0.108 0.000 0.856 144 N CB -0.031 38.519 38.487 0.106 0.000 1.023 144 N HN 0.673 nan 8.380 nan 0.000 0.424 145 K N 0.450 120.900 120.400 0.083 0.000 2.074 145 K HA -0.134 4.186 4.320 -0.001 0.000 0.209 145 K C 0.851 177.459 176.600 0.012 0.000 1.048 145 K CA 1.647 57.964 56.287 0.050 0.000 0.926 145 K CB -0.153 32.371 32.500 0.040 0.000 0.713 145 K HN 0.049 nan 8.250 nan 0.000 0.444 146 D N 1.075 121.464 120.400 -0.018 0.000 2.137 146 D HA -0.103 4.537 4.640 -0.001 0.000 0.202 146 D C 2.102 178.192 176.300 -0.350 0.000 0.970 146 D CA 0.862 54.733 54.000 -0.215 0.000 0.837 146 D CB -0.356 40.263 40.800 -0.302 0.000 0.981 146 D HN 0.116 nan 8.370 nan 0.000 0.475 147 V N 1.105 120.893 119.914 -0.210 0.000 2.427 147 V HA -0.181 3.939 4.120 -0.001 0.000 0.248 147 V C 2.278 178.259 176.094 -0.188 0.000 1.051 147 V CA 1.044 63.225 62.300 -0.198 0.000 1.048 147 V CB -0.328 31.453 31.823 -0.070 0.000 0.666 147 V HN 0.104 nan 8.190 nan 0.000 0.456 148 I N 0.011 120.538 120.570 -0.072 0.000 2.163 148 I HA -0.275 3.894 4.170 -0.001 0.000 0.243 148 I C 2.585 178.616 176.117 -0.143 0.000 1.085 148 I CA 2.309 63.577 61.300 -0.053 0.000 1.347 148 I CB -0.419 37.620 38.000 0.066 0.000 1.044 148 I HN 0.458 nan 8.210 nan 0.000 0.408 149 E N 0.868 121.003 120.200 -0.110 0.000 2.051 149 E HA -0.266 4.083 4.350 -0.001 0.000 0.192 149 E C 2.256 178.774 176.600 -0.138 0.000 0.991 149 E CA 1.291 57.644 56.400 -0.079 0.000 0.799 149 E CB -0.014 29.692 29.700 0.010 0.000 0.748 149 E HN 0.292 nan 8.360 nan 0.000 0.449 150 L N 0.837 121.924 121.223 -0.227 0.000 2.046 150 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 150 L C 2.285 178.987 176.870 -0.280 0.000 1.077 150 L CA 2.167 56.864 54.840 -0.237 0.000 0.747 150 L CB -0.608 41.264 42.059 -0.312 0.000 0.896 150 L HN 0.147 nan 8.230 nan 0.000 0.432 151 A N -1.725 120.865 122.820 -0.382 0.000 1.933 151 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 151 A C 2.404 179.763 177.584 -0.376 0.000 1.175 151 A CA 1.828 53.560 52.037 -0.507 0.000 0.628 151 A CB -0.929 17.408 19.000 -1.105 0.000 0.814 151 A HN 0.496 nan 8.150 nan 0.000 0.444 152 S N -0.511 115.014 115.700 -0.291 0.000 2.383 152 S HA -0.130 4.340 4.470 -0.001 0.000 0.229 152 S C 1.720 176.234 174.600 -0.145 0.000 1.030 152 S CA 1.680 59.783 58.200 -0.162 0.000 1.002 152 S CB -0.387 62.757 63.200 -0.093 0.000 0.829 152 S HN 0.574 nan 8.310 nan 0.000 0.467 153 I N 0.629 121.081 120.570 -0.196 0.000 2.512 153 I HA 0.055 4.225 4.170 -0.001 0.000 0.247 153 I C 0.615 176.494 176.117 -0.396 0.000 1.094 153 I CA 0.138 61.284 61.300 -0.257 0.000 1.427 153 I CB -0.029 37.797 38.000 -0.291 0.000 1.149 153 I HN 0.121 nan 8.210 nan 0.000 0.438 154 V N 0.880 120.550 119.914 -0.408 0.000 2.461 154 V HA 0.390 4.509 4.120 -0.001 0.000 0.275 154 V C -2.357 173.631 176.094 -0.177 0.000 1.047 154 V CA -1.730 60.334 62.300 -0.392 0.000 0.955 154 V CB 0.179 31.816 31.823 -0.310 0.000 0.988 154 V HN 0.000 nan 8.190 nan 0.000 0.471 155 P HA 0.257 nan 4.420 nan 0.000 0.276 155 P C -0.538 176.761 177.300 -0.003 0.000 1.244 155 P CA -0.511 62.579 63.100 -0.017 0.000 0.801 155 P CB 0.521 32.242 31.700 0.035 0.000 1.006 156 N N 0.232 118.939 118.700 0.011 0.000 2.412 156 N HA 0.192 4.932 4.740 -0.001 0.000 0.254 156 N C 1.584 177.116 175.510 0.036 0.000 1.232 156 N CA 1.536 54.604 53.050 0.030 0.000 0.880 156 N CB -0.282 38.228 38.487 0.039 0.000 1.076 156 N HN 0.825 nan 8.380 nan 0.000 0.458 157 G N 0.634 109.468 108.800 0.057 0.000 2.238 157 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 157 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 157 G C 0.153 175.112 174.900 0.099 0.000 0.996 157 G CA 0.026 45.151 45.100 0.041 0.000 0.632 157 G HN 0.620 nan 8.290 nan 0.000 0.503 158 T N 3.005 117.611 114.554 0.088 0.000 2.908 158 T HA 0.356 4.706 4.350 -0.001 0.000 0.301 158 T C 0.886 175.631 174.700 0.074 0.000 1.019 158 T CA 0.152 62.297 62.100 0.074 0.000 1.152 158 T CB 0.540 69.435 68.868 0.044 0.000 0.966 158 T HN 0.405 nan 8.240 nan 0.000 0.540 159 R N 1.937 122.415 120.500 -0.036 0.000 2.491 159 R HA 0.353 4.693 4.340 -0.001 0.000 0.283 159 R C -0.702 175.434 176.300 -0.273 0.000 1.072 159 R CA -0.291 55.674 56.100 -0.225 0.000 1.048 159 R CB 0.501 30.491 30.300 -0.516 0.000 0.983 159 R HN 0.335 nan 8.270 nan 0.000 0.450 160 V N 3.049 122.840 119.914 -0.205 0.000 2.409 160 V HA 0.183 4.302 4.120 -0.001 0.000 0.290 160 V C -0.293 175.808 176.094 0.012 0.000 1.017 160 V CA -0.641 61.622 62.300 -0.062 0.000 0.841 160 V CB 1.933 33.743 31.823 -0.022 0.000 1.003 160 V HN 0.770 nan 8.190 nan 0.000 0.426 161 T N 6.705 121.311 114.554 0.087 0.000 2.758 161 T HA 0.636 4.986 4.350 -0.001 0.000 0.285 161 T C -0.166 174.611 174.700 0.128 0.000 0.981 161 T CA -0.076 62.100 62.100 0.128 0.000 0.965 161 T CB 0.680 69.685 68.868 0.228 0.000 0.927 161 T HN 0.389 nan 8.240 nan 0.000 0.448 162 I N 4.260 124.923 120.570 0.154 0.000 2.354 162 I HA 0.414 4.584 4.170 -0.001 0.000 0.292 162 I C 0.173 176.342 176.117 0.086 0.000 0.989 162 I CA -0.787 60.584 61.300 0.118 0.000 1.188 162 I CB 1.093 39.175 38.000 0.136 0.000 1.342 162 I HN 0.479 nan 8.210 nan 0.000 0.457 163 N N 5.577 124.310 118.700 0.054 0.000 2.312 163 N HA 0.488 5.227 4.740 -0.001 0.000 0.296 163 N C -0.448 175.078 175.510 0.027 0.000 1.193 163 N CA -0.903 52.169 53.050 0.037 0.000 0.773 163 N CB 2.299 40.803 38.487 0.028 0.000 1.435 163 N HN 0.421 nan 8.380 nan 0.000 0.484 164 R N 0.000 120.512 120.500 0.021 0.000 2.786 164 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 164 R CA 0.000 56.109 56.100 0.015 0.000 0.921 164 R CB 0.000 30.308 30.300 0.013 0.000 0.687 164 R HN 0.000 nan 8.270 nan 0.000 0.535