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 2yw7_1_D DATA FIRST_RESID 11 DATA SEQUENCE DKKASDVADL LQKQLSTYND LHLTLKHVHW NVVGPNFIGV HEMIDPQVEL DATA SEQUENCE VRGYADEVAE RIATLGKSPK GTPGAIIKDR TWDDYSVERD TVQAHLAALD DATA SEQUENCE LVYNGVIEDT RKSIEKLEDL DLVSQDLLIA HAGELEKFQW FVRAH 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.300 176.300 -0.001 0.000 2.045 11 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 11 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 12 K N 0.032 120.432 120.400 -0.001 0.000 2.532 12 K HA 0.078 4.399 4.320 0.002 0.000 0.169 12 K C 1.440 178.040 176.600 -0.001 0.000 1.870 12 K CA -0.046 56.240 56.287 -0.001 0.000 1.217 12 K CB 0.757 33.256 32.500 -0.001 0.000 1.863 12 K HN -0.115 nan 8.250 nan 0.000 0.566 13 K N 1.156 121.555 120.400 -0.001 0.000 2.127 13 K HA -0.132 4.189 4.320 0.002 0.000 0.208 13 K C 1.677 178.276 176.600 -0.001 0.000 1.047 13 K CA 1.692 57.978 56.287 -0.001 0.000 0.927 13 K CB -0.002 32.497 32.500 -0.002 0.000 0.716 13 K HN 0.239 nan 8.250 nan 0.000 0.450 14 A N 0.489 123.309 122.820 -0.001 0.000 1.855 14 A HA -0.040 4.281 4.320 0.002 0.000 0.213 14 A C 2.424 180.008 177.584 -0.001 0.000 1.195 14 A CA 1.859 53.895 52.037 -0.000 0.000 0.610 14 A CB -1.196 17.804 19.000 0.001 0.000 0.837 14 A HN 0.513 nan 8.150 nan 0.000 0.444 15 S N 0.430 116.129 115.700 -0.001 0.000 2.409 15 S HA -0.348 4.123 4.470 0.002 0.000 0.237 15 S C 1.547 176.145 174.600 -0.003 0.000 1.060 15 S CA 2.466 60.665 58.200 -0.002 0.000 1.052 15 S CB -0.718 62.481 63.200 -0.002 0.000 0.871 15 S HN 0.608 nan 8.310 nan 0.000 0.465 16 D N -0.202 120.196 120.400 -0.002 0.000 2.110 16 D HA 0.041 4.682 4.640 0.002 0.000 0.202 16 D C 2.054 178.352 176.300 -0.003 0.000 0.975 16 D CA 1.015 55.014 54.000 -0.003 0.000 0.839 16 D CB -0.224 40.574 40.800 -0.003 0.000 0.996 16 D HN 0.255 nan 8.370 nan 0.000 0.464 17 V N 1.148 121.061 119.914 -0.002 0.000 2.255 17 V HA -0.283 3.838 4.120 0.002 0.000 0.247 17 V C 2.392 178.485 176.094 -0.001 0.000 1.051 17 V CA 2.017 64.316 62.300 -0.002 0.000 1.018 17 V CB -0.830 30.992 31.823 -0.002 0.000 0.641 17 V HN 0.243 nan 8.190 nan 0.000 0.445 18 A N -0.340 122.480 122.820 0.000 0.000 1.883 18 A HA -0.327 3.994 4.320 0.002 0.000 0.217 18 A C 2.062 179.646 177.584 -0.001 0.000 1.186 18 A CA 2.352 54.390 52.037 0.002 0.000 0.624 18 A CB -0.827 18.175 19.000 0.003 0.000 0.822 18 A HN 0.563 nan 8.150 nan 0.000 0.444 19 D N -0.575 119.822 120.400 -0.004 0.000 2.149 19 D HA -0.137 4.504 4.640 0.002 0.000 0.198 19 D C 1.785 178.079 176.300 -0.010 0.000 0.990 19 D CA 0.751 54.747 54.000 -0.008 0.000 0.839 19 D CB -0.196 40.599 40.800 -0.008 0.000 0.948 19 D HN 0.249 nan 8.370 nan 0.000 0.460 20 L N 0.289 121.507 121.223 -0.008 0.000 2.127 20 L HA -0.135 4.206 4.340 0.002 0.000 0.211 20 L C 1.984 178.846 176.870 -0.013 0.000 1.089 20 L CA 1.239 56.073 54.840 -0.009 0.000 0.757 20 L CB -0.514 41.541 42.059 -0.006 0.000 0.899 20 L HN 0.199 nan 8.230 nan 0.000 0.434 21 L N -0.801 120.417 121.223 -0.008 0.000 2.270 21 L HA -0.156 4.185 4.340 0.002 0.000 0.210 21 L C 2.483 179.344 176.870 -0.016 0.000 1.104 21 L CA 0.504 55.342 54.840 -0.005 0.000 0.804 21 L CB -0.246 41.822 42.059 0.014 0.000 0.937 21 L HN 0.304 nan 8.230 nan 0.000 0.450 22 Q N 0.805 120.597 119.800 -0.014 0.000 2.079 22 Q HA -0.188 4.153 4.340 0.002 0.000 0.200 22 Q C 2.082 178.060 176.000 -0.037 0.000 0.974 22 Q CA 1.648 57.440 55.803 -0.017 0.000 0.840 22 Q CB -0.024 28.707 28.738 -0.012 0.000 0.898 22 Q HN 0.180 nan 8.270 nan 0.000 0.430 23 K N -0.228 120.149 120.400 -0.039 0.000 2.057 23 K HA -0.213 4.108 4.320 0.002 0.000 0.207 23 K C 2.133 178.687 176.600 -0.076 0.000 1.049 23 K CA 1.574 57.837 56.287 -0.040 0.000 0.931 23 K CB -0.034 32.453 32.500 -0.020 0.000 0.714 23 K HN 0.264 nan 8.250 nan 0.000 0.440 24 Q N 1.383 121.108 119.800 -0.125 0.000 2.050 24 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 24 Q C 1.957 177.659 176.000 -0.498 0.000 0.980 24 Q CA 1.189 56.813 55.803 -0.298 0.000 0.840 24 Q CB -0.408 28.209 28.738 -0.202 0.000 0.898 24 Q HN 0.247 nan 8.270 nan 0.000 0.424 25 L N -0.161 120.933 121.223 -0.216 0.000 1.990 25 L HA -0.225 4.116 4.340 0.002 0.000 0.213 25 L C 1.900 178.735 176.870 -0.058 0.000 1.072 25 L CA 2.469 57.266 54.840 -0.073 0.000 0.755 25 L CB -0.977 41.096 42.059 0.024 0.000 0.889 25 L HN 0.269 nan 8.230 nan 0.000 0.432 26 S N -0.539 115.128 115.700 -0.055 0.000 2.383 26 S HA -0.149 4.322 4.470 0.002 0.000 0.227 26 S C 1.758 176.381 174.600 0.038 0.000 1.026 26 S CA 1.562 59.755 58.200 -0.013 0.000 0.981 26 S CB -0.273 62.911 63.200 -0.026 0.000 0.818 26 S HN 0.563 nan 8.310 nan 0.000 0.472 27 T N 1.200 115.759 114.554 0.009 0.000 2.803 27 T HA -0.116 4.235 4.350 0.002 0.000 0.269 27 T C 1.316 176.033 174.700 0.028 0.000 1.052 27 T CA 1.350 63.505 62.100 0.092 0.000 1.136 27 T CB -0.370 68.456 68.868 -0.071 0.000 0.864 27 T HN 0.573 nan 8.240 nan 0.000 0.467 28 Y N 1.269 121.571 120.300 0.004 0.000 2.153 28 Y HA -0.048 4.504 4.550 0.002 0.000 0.289 28 Y C 2.803 178.597 175.900 -0.176 0.000 1.119 28 Y CA 0.115 58.183 58.100 -0.053 0.000 1.116 28 Y CB -0.251 38.213 38.460 0.007 0.000 1.004 28 Y HN 0.079 nan 8.280 nan 0.000 0.501 29 N N 0.576 119.262 118.700 -0.024 0.000 2.132 29 N HA -0.236 4.505 4.740 0.002 0.000 0.191 29 N C 1.420 176.649 175.510 -0.470 0.000 1.015 29 N CA 1.659 54.491 53.050 -0.363 0.000 0.864 29 N CB -0.609 37.824 38.487 -0.088 0.000 1.006 29 N HN 0.478 nan 8.380 nan 0.000 0.430 30 D N 1.093 121.411 120.400 -0.137 0.000 2.075 30 D HA -0.112 4.529 4.640 0.002 0.000 0.196 30 D C 2.213 178.460 176.300 -0.088 0.000 0.985 30 D CA 0.489 54.477 54.000 -0.020 0.000 0.834 30 D CB -0.237 40.718 40.800 0.259 0.000 0.987 30 D HN 0.168 nan 8.370 nan 0.000 0.452 31 L N 0.572 121.755 121.223 -0.067 0.000 2.021 31 L HA -0.283 4.058 4.340 0.002 0.000 0.215 31 L C 2.665 179.488 176.870 -0.079 0.000 1.074 31 L CA 2.385 57.175 54.840 -0.083 0.000 0.760 31 L CB -0.627 41.386 42.059 -0.076 0.000 0.889 31 L HN 0.342 nan 8.230 nan 0.000 0.433 32 H N -1.693 117.345 119.070 -0.053 0.000 2.495 32 H HA -0.072 4.485 4.556 0.002 0.000 0.287 32 H C 1.899 177.153 175.328 -0.125 0.000 1.033 32 H CA 1.153 57.133 56.048 -0.115 0.000 1.307 32 H CB -0.621 29.064 29.762 -0.128 0.000 1.401 32 H HN 0.332 nan 8.280 nan 0.000 0.555 33 L N 0.006 121.222 121.223 -0.012 0.000 2.095 33 L HA -0.056 4.285 4.340 0.002 0.000 0.204 33 L C 2.318 179.159 176.870 -0.050 0.000 1.080 33 L CA 1.400 56.249 54.840 0.014 0.000 0.759 33 L CB -0.528 41.532 42.059 0.002 0.000 0.914 33 L HN 0.318 nan 8.230 nan 0.000 0.439 34 T N 0.497 115.018 114.554 -0.055 0.000 2.720 34 T HA -0.202 4.149 4.350 0.002 0.000 0.268 34 T C 1.873 176.482 174.700 -0.152 0.000 1.037 34 T CA 1.258 63.306 62.100 -0.085 0.000 1.144 34 T CB -0.235 68.558 68.868 -0.125 0.000 0.864 34 T HN 0.026 nan 8.240 nan 0.000 0.444 35 L N 1.105 122.247 121.223 -0.134 0.000 1.989 35 L HA -0.011 4.330 4.340 0.002 0.000 0.211 35 L C 2.375 179.121 176.870 -0.206 0.000 1.071 35 L CA 1.830 56.591 54.840 -0.132 0.000 0.749 35 L CB -0.782 41.213 42.059 -0.107 0.000 0.890 35 L HN 0.053 nan 8.230 nan 0.000 0.431 36 K N -1.550 118.668 120.400 -0.303 0.000 2.103 36 K HA -0.243 4.078 4.320 0.002 0.000 0.207 36 K C 2.247 178.292 176.600 -0.926 0.000 1.048 36 K CA 1.512 57.413 56.287 -0.644 0.000 0.930 36 K CB -0.312 31.797 32.500 -0.651 0.000 0.716 36 K HN 0.498 nan 8.250 nan 0.000 0.444 37 H N -0.435 118.292 119.070 -0.572 0.000 2.267 37 H HA -0.083 4.474 4.556 0.002 0.000 0.297 37 H C 1.695 176.997 175.328 -0.044 0.000 1.080 37 H CA 2.272 58.184 56.048 -0.226 0.000 1.278 37 H CB -0.414 29.349 29.762 0.001 0.000 1.365 37 H HN -0.016 nan 8.280 nan 0.000 0.489 38 V N 0.979 120.810 119.914 -0.138 0.000 2.324 38 V HA -0.343 3.778 4.120 0.002 0.000 0.250 38 V C 2.559 178.559 176.094 -0.157 0.000 1.060 38 V CA 2.351 64.608 62.300 -0.073 0.000 1.042 38 V CB -0.872 30.920 31.823 -0.051 0.000 0.650 38 V HN 0.664 nan 8.190 nan 0.000 0.450 39 H N -1.442 117.469 119.070 -0.265 0.000 2.457 39 H HA -0.208 4.348 4.556 0.001 0.000 0.297 39 H C 1.824 177.104 175.328 -0.080 0.000 1.092 39 H CA 1.855 57.772 56.048 -0.219 0.000 1.309 39 H CB 0.036 29.569 29.762 -0.382 0.000 1.382 39 H HN 0.527 nan 8.280 nan 0.000 0.535 40 W N 0.261 121.578 121.300 0.027 0.000 3.290 40 W HA 0.095 4.755 4.660 0.000 0.000 0.287 40 W C 0.481 176.955 176.519 -0.074 0.000 1.288 40 W CA -0.067 57.272 57.345 -0.010 0.000 1.725 40 W CB -0.460 29.012 29.460 0.021 0.000 1.103 40 W HN 0.277 nan 8.180 nan 0.000 0.670 41 N N -1.248 117.482 118.700 0.051 0.000 2.118 41 N HA 0.047 4.788 4.740 0.002 0.000 0.226 41 N C -0.422 175.045 175.510 -0.072 0.000 1.305 41 N CA 0.116 53.191 53.050 0.040 0.000 0.890 41 N CB 0.990 39.540 38.487 0.105 0.000 1.118 41 N HN -0.344 nan 8.380 nan 0.000 0.511 42 V N 1.647 121.405 119.914 -0.260 0.000 2.498 42 V HA 0.559 4.680 4.120 0.002 0.000 0.279 42 V C 0.410 176.384 176.094 -0.201 0.000 1.048 42 V CA -0.631 61.482 62.300 -0.312 0.000 0.967 42 V CB 0.745 32.395 31.823 -0.289 0.000 0.988 42 V HN -0.000 nan 8.190 nan 0.000 0.473 43 V N 1.264 121.096 119.914 -0.136 0.000 3.202 43 V HA 1.129 5.250 4.120 0.002 0.000 0.306 43 V C 0.224 176.297 176.094 -0.036 0.000 1.283 43 V CA 0.095 62.264 62.300 -0.219 0.000 1.065 43 V CB 1.193 32.887 31.823 -0.215 0.000 1.079 43 V HN 1.490 nan 8.190 nan 0.000 0.448 44 G N 0.775 109.569 108.800 -0.010 0.000 2.348 44 G HA2 0.053 4.014 3.960 0.002 0.000 0.199 44 G HA3 0.053 4.014 3.960 0.002 0.000 0.199 44 G C -2.040 172.958 174.900 0.164 0.000 1.235 44 G CA 0.399 45.541 45.100 0.070 0.000 1.264 44 G HN 0.834 nan 8.290 nan 0.000 0.543 45 P HA 0.037 nan 4.420 nan 0.000 0.202 45 P C 1.434 178.773 177.300 0.065 0.000 1.149 45 P CA 1.940 65.083 63.100 0.072 0.000 0.931 45 P CB -0.051 31.664 31.700 0.025 0.000 0.762 46 N N -2.678 116.009 118.700 -0.022 0.000 2.482 46 N HA -0.005 4.736 4.740 0.002 0.000 0.179 46 N C 0.859 176.030 175.510 -0.565 0.000 1.039 46 N CA 0.632 53.541 53.050 -0.236 0.000 0.884 46 N CB -0.114 38.254 38.487 -0.199 0.000 1.113 46 N HN 0.145 nan 8.380 nan 0.000 0.440 47 F N -0.889 118.965 119.950 -0.160 0.000 2.779 47 F HA -0.381 4.147 4.527 0.002 0.000 0.474 47 F C 0.599 176.145 175.800 -0.423 0.000 0.552 47 F CA 1.329 59.179 58.000 -0.251 0.000 0.797 47 F CB -1.856 37.000 39.000 -0.241 0.000 1.558 47 F HN 0.080 nan 8.300 nan 0.000 0.265 48 I N 1.181 121.264 120.570 -0.811 0.000 2.716 48 I HA 0.051 4.222 4.170 0.002 0.000 0.259 48 I C 2.829 178.788 176.117 -0.263 0.000 1.172 48 I CA 0.963 61.874 61.300 -0.649 0.000 1.478 48 I CB -1.095 36.559 38.000 -0.576 0.000 1.104 48 I HN 0.497 nan 8.210 nan 0.000 0.439 49 G N 1.258 109.935 108.800 -0.206 0.000 2.505 49 G HA2 -0.246 3.715 3.960 0.002 0.000 0.220 49 G HA3 -0.246 3.715 3.960 0.002 0.000 0.220 49 G C 1.703 176.588 174.900 -0.024 0.000 1.145 49 G CA 1.166 46.217 45.100 -0.082 0.000 0.761 49 G HN 0.248 nan 8.290 nan 0.000 0.571 50 V N 0.263 120.145 119.914 -0.053 0.000 2.295 50 V HA -0.220 3.901 4.120 0.002 0.000 0.246 50 V C 2.425 178.594 176.094 0.124 0.000 1.049 50 V CA 2.256 64.561 62.300 0.009 0.000 1.024 50 V CB -0.813 30.994 31.823 -0.028 0.000 0.648 50 V HN 0.575 nan 8.190 nan 0.000 0.447 51 H N 0.059 119.114 119.070 -0.026 0.000 2.290 51 H HA -0.197 4.360 4.556 0.001 0.000 0.298 51 H C 2.381 177.781 175.328 0.120 0.000 1.087 51 H CA 1.696 57.783 56.048 0.066 0.000 1.291 51 H CB 0.064 29.847 29.762 0.036 0.000 1.369 51 H HN 0.535 nan 8.280 nan 0.000 0.492 52 E N 0.188 120.502 120.200 0.188 0.000 2.265 52 E HA -0.169 4.182 4.350 0.002 0.000 0.196 52 E C 2.131 178.766 176.600 0.059 0.000 0.996 52 E CA 0.644 57.106 56.400 0.103 0.000 0.832 52 E CB 0.043 29.787 29.700 0.073 0.000 0.756 52 E HN 0.493 nan 8.360 nan 0.000 0.491 53 M N 0.367 120.003 119.600 0.060 0.000 2.276 53 M HA -0.040 4.441 4.480 0.002 0.000 0.262 53 M C 2.144 178.470 176.300 0.043 0.000 1.098 53 M CA 1.139 56.424 55.300 -0.026 0.000 1.167 53 M CB 0.187 32.784 32.600 -0.006 0.000 1.337 53 M HN 0.047 nan 8.290 nan 0.000 0.446 54 I N 0.666 121.309 120.570 0.122 0.000 2.113 54 I HA -0.341 3.830 4.170 0.002 0.000 0.238 54 I C 1.944 178.016 176.117 -0.075 0.000 1.070 54 I CA 1.400 62.756 61.300 0.094 0.000 1.332 54 I CB -0.808 37.285 38.000 0.155 0.000 1.044 54 I HN 0.336 nan 8.210 nan 0.000 0.402 55 D N 0.945 121.318 120.400 -0.045 0.000 2.127 55 D HA -0.187 4.454 4.640 0.002 0.000 0.190 55 D C -0.376 175.813 176.300 -0.184 0.000 1.000 55 D CA 1.848 55.751 54.000 -0.161 0.000 0.839 55 D CB -1.801 38.926 40.800 -0.122 0.000 0.955 55 D HN 0.266 nan 8.370 nan 0.000 0.446 56 P HA -0.134 nan 4.420 nan 0.000 0.216 56 P C 1.438 178.577 177.300 -0.268 0.000 1.150 56 P CA 1.498 64.493 63.100 -0.175 0.000 0.837 56 P CB -0.016 31.604 31.700 -0.133 0.000 0.786 57 Q N -0.017 119.568 119.800 -0.358 0.000 2.124 57 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 57 Q C 1.789 177.503 176.000 -0.477 0.000 0.977 57 Q CA 1.620 57.079 55.803 -0.573 0.000 0.850 57 Q CB -1.135 26.937 28.738 -1.109 0.000 0.901 57 Q HN 0.035 nan 8.270 nan 0.000 0.429 58 V N 0.332 120.028 119.914 -0.363 0.000 2.270 58 V HA -0.181 3.940 4.120 0.002 0.000 0.245 58 V C 2.155 178.055 176.094 -0.324 0.000 1.043 58 V CA 1.949 64.065 62.300 -0.306 0.000 1.014 58 V CB -0.862 30.798 31.823 -0.273 0.000 0.645 58 V HN 0.321 nan 8.190 nan 0.000 0.447 59 E N 0.126 120.148 120.200 -0.296 0.000 2.331 59 E HA -0.216 4.135 4.350 0.002 0.000 0.199 59 E C 1.757 178.166 176.600 -0.319 0.000 1.008 59 E CA 0.943 57.182 56.400 -0.269 0.000 0.843 59 E CB -0.275 29.300 29.700 -0.208 0.000 0.761 59 E HN 0.542 nan 8.360 nan 0.000 0.507 60 L N -1.277 119.698 121.223 -0.414 0.000 2.084 60 L HA -0.024 4.317 4.340 0.002 0.000 0.202 60 L C 2.101 178.443 176.870 -0.880 0.000 1.074 60 L CA 0.988 55.458 54.840 -0.617 0.000 0.757 60 L CB -0.487 41.198 42.059 -0.624 0.000 0.918 60 L HN 0.008 nan 8.230 nan 0.000 0.444 61 V N 1.059 120.555 119.914 -0.698 0.000 2.261 61 V HA -0.315 3.806 4.120 0.002 0.000 0.246 61 V C 2.807 178.697 176.094 -0.340 0.000 1.047 61 V CA 2.280 64.224 62.300 -0.593 0.000 1.015 61 V CB -0.952 30.680 31.823 -0.320 0.000 0.642 61 V HN 0.666 nan 8.190 nan 0.000 0.446 62 R N 1.277 121.625 120.500 -0.254 0.000 2.139 62 R HA -0.131 4.210 4.340 0.002 0.000 0.243 62 R C 2.186 178.388 176.300 -0.163 0.000 1.145 62 R CA 2.144 58.108 56.100 -0.226 0.000 0.976 62 R CB -1.266 28.782 30.300 -0.420 0.000 0.866 62 R HN 0.419 nan 8.270 nan 0.000 0.449 63 G N 0.143 108.798 108.800 -0.242 0.000 2.404 63 G HA2 -0.222 3.739 3.960 0.002 0.000 0.215 63 G HA3 -0.222 3.739 3.960 0.002 0.000 0.215 63 G C 0.815 175.701 174.900 -0.023 0.000 1.174 63 G CA 0.510 45.521 45.100 -0.148 0.000 0.780 63 G HN 0.287 nan 8.290 nan 0.000 0.537 64 Y N 1.527 121.639 120.300 -0.314 0.000 2.224 64 Y HA 0.015 4.567 4.550 0.002 0.000 0.289 64 Y C 3.132 178.933 175.900 -0.165 0.000 1.146 64 Y CA -0.001 57.805 58.100 -0.489 0.000 1.182 64 Y CB -1.197 36.473 38.460 -1.317 0.000 0.983 64 Y HN 0.274 nan 8.280 nan 0.000 0.524 65 A N 0.448 123.324 122.820 0.095 0.000 1.903 65 A HA -0.256 4.065 4.320 0.002 0.000 0.219 65 A C 1.939 179.635 177.584 0.186 0.000 1.191 65 A CA 2.335 54.522 52.037 0.249 0.000 0.638 65 A CB -0.867 18.270 19.000 0.229 0.000 0.823 65 A HN 0.398 nan 8.150 nan 0.000 0.451 66 D N -0.655 119.817 120.400 0.119 0.000 2.075 66 D HA -0.078 4.562 4.640 0.002 0.000 0.196 66 D C 1.908 178.280 176.300 0.119 0.000 0.985 66 D CA 1.388 55.446 54.000 0.097 0.000 0.834 66 D CB -0.528 40.307 40.800 0.060 0.000 0.987 66 D HN 0.608 nan 8.370 nan 0.000 0.452 67 E N 0.057 120.341 120.200 0.139 0.000 2.149 67 E HA -0.261 4.090 4.350 0.002 0.000 0.215 67 E C 2.071 178.760 176.600 0.149 0.000 1.055 67 E CA 1.395 57.885 56.400 0.150 0.000 0.870 67 E CB -0.313 29.516 29.700 0.216 0.000 0.764 67 E HN 0.067 nan 8.360 nan 0.000 0.463 68 V N 0.269 120.309 119.914 0.211 0.000 2.453 68 V HA -0.182 3.939 4.120 0.002 0.000 0.247 68 V C 2.009 178.175 176.094 0.119 0.000 1.048 68 V CA 1.869 64.280 62.300 0.186 0.000 1.049 68 V CB -0.220 31.768 31.823 0.275 0.000 0.672 68 V HN 0.381 nan 8.190 nan 0.000 0.457 69 A N -0.480 122.411 122.820 0.118 0.000 1.855 69 A HA -0.222 4.099 4.320 0.002 0.000 0.215 69 A C 2.055 179.676 177.584 0.062 0.000 1.191 69 A CA 1.860 53.946 52.037 0.081 0.000 0.613 69 A CB -0.646 18.403 19.000 0.081 0.000 0.829 69 A HN 0.654 nan 8.150 nan 0.000 0.442 70 E N -0.863 119.375 120.200 0.064 0.000 2.097 70 E HA -0.230 4.121 4.350 0.002 0.000 0.196 70 E C 2.346 178.971 176.600 0.042 0.000 1.000 70 E CA 0.998 57.427 56.400 0.048 0.000 0.804 70 E CB -0.208 29.521 29.700 0.049 0.000 0.740 70 E HN 0.314 nan 8.360 nan 0.000 0.454 71 R N 0.970 121.500 120.500 0.050 0.000 2.081 71 R HA -0.104 4.237 4.340 0.002 0.000 0.235 71 R C 2.236 178.554 176.300 0.030 0.000 1.131 71 R CA 0.962 57.084 56.100 0.038 0.000 0.960 71 R CB -0.514 29.812 30.300 0.043 0.000 0.856 71 R HN 0.239 nan 8.270 nan 0.000 0.436 72 I N 0.440 121.032 120.570 0.035 0.000 2.163 72 I HA -0.284 3.887 4.170 0.002 0.000 0.243 72 I C 2.509 178.639 176.117 0.021 0.000 1.085 72 I CA 1.533 62.849 61.300 0.026 0.000 1.347 72 I CB -0.406 37.611 38.000 0.028 0.000 1.044 72 I HN 0.128 nan 8.210 nan 0.000 0.408 73 A N 0.190 123.024 122.820 0.025 0.000 1.902 73 A HA -0.200 4.121 4.320 0.002 0.000 0.217 73 A C 2.372 179.966 177.584 0.016 0.000 1.181 73 A CA 2.422 54.471 52.037 0.020 0.000 0.623 73 A CB -1.109 17.904 19.000 0.023 0.000 0.818 73 A HN 0.419 nan 8.150 nan 0.000 0.443 74 T N 0.368 114.933 114.554 0.018 0.000 2.821 74 T HA -0.030 4.321 4.350 0.002 0.000 0.267 74 T C 1.694 176.400 174.700 0.011 0.000 1.046 74 T CA 1.290 63.399 62.100 0.014 0.000 1.139 74 T CB -0.307 68.570 68.868 0.015 0.000 0.871 74 T HN 0.357 nan 8.240 nan 0.000 0.454 75 L N 0.006 121.236 121.223 0.011 0.000 2.291 75 L HA 0.158 4.499 4.340 0.002 0.000 0.214 75 L C 2.232 179.106 176.870 0.006 0.000 1.120 75 L CA 1.050 55.895 54.840 0.008 0.000 0.799 75 L CB -0.214 41.849 42.059 0.007 0.000 0.925 75 L HN 0.575 nan 8.230 nan 0.000 0.446 76 G N -1.501 107.304 108.800 0.007 0.000 2.624 76 G HA2 -0.144 3.817 3.960 0.002 0.000 0.190 76 G HA3 -0.144 3.817 3.960 0.002 0.000 0.190 76 G C 0.434 175.338 174.900 0.006 0.000 1.008 76 G CA -0.527 44.577 45.100 0.006 0.000 0.731 76 G HN 0.101 nan 8.290 nan 0.000 0.478 77 K N 0.423 120.827 120.400 0.007 0.000 2.520 77 K HA 0.724 5.045 4.320 0.002 0.000 0.256 77 K C -0.392 176.213 176.600 0.009 0.000 1.033 77 K CA -0.282 56.008 56.287 0.006 0.000 1.007 77 K CB 1.004 33.507 32.500 0.004 0.000 1.330 77 K HN 0.108 nan 8.250 nan 0.000 0.507 78 S N 1.968 117.672 115.700 0.008 0.000 2.478 78 S HA 0.350 4.821 4.470 0.002 0.000 0.312 78 S C -2.590 172.017 174.600 0.012 0.000 1.094 78 S CA -1.302 56.904 58.200 0.010 0.000 1.081 78 S CB 1.554 64.759 63.200 0.008 0.000 1.007 78 S HN 0.293 nan 8.310 nan 0.000 0.475 79 P HA 0.257 nan 4.420 nan 0.000 0.276 79 P C -1.008 176.304 177.300 0.019 0.000 1.243 79 P CA -0.349 62.764 63.100 0.023 0.000 0.768 79 P CB 0.255 31.975 31.700 0.034 0.000 0.856 80 K N 2.255 122.664 120.400 0.014 0.000 2.414 80 K HA 0.442 4.763 4.320 0.002 0.000 0.251 80 K C 0.708 177.316 176.600 0.014 0.000 1.037 80 K CA -0.434 55.859 56.287 0.010 0.000 0.980 80 K CB 1.104 33.604 32.500 -0.000 0.000 1.280 80 K HN 0.520 nan 8.250 nan 0.000 0.451 81 G N 2.051 110.866 108.800 0.025 0.000 4.098 81 G HA2 0.014 3.975 3.960 0.002 0.000 0.300 81 G HA3 0.014 3.975 3.960 0.002 0.000 0.300 81 G C 0.157 175.077 174.900 0.033 0.000 1.187 81 G CA -0.247 44.874 45.100 0.035 0.000 0.964 81 G HN 0.499 nan 8.290 nan 0.000 0.559 82 T N -2.684 111.881 114.554 0.018 0.000 2.895 82 T HA 0.492 4.843 4.350 0.002 0.000 0.283 82 T C -1.597 173.105 174.700 0.004 0.000 1.014 82 T CA -1.873 60.237 62.100 0.016 0.000 1.037 82 T CB 2.609 71.484 68.868 0.012 0.000 1.006 82 T HN -0.186 nan 8.240 nan 0.000 0.468 83 P HA -0.157 nan 4.420 nan 0.000 0.219 83 P C 1.738 179.025 177.300 -0.021 0.000 1.149 83 P CA 1.549 64.647 63.100 -0.004 0.000 0.835 83 P CB -0.337 31.366 31.700 0.005 0.000 0.778 84 G N 0.069 108.859 108.800 -0.018 0.000 2.480 84 G HA2 -0.279 3.682 3.960 0.002 0.000 0.216 84 G HA3 -0.279 3.682 3.960 0.002 0.000 0.216 84 G C 1.667 176.542 174.900 -0.042 0.000 1.200 84 G CA 1.145 46.228 45.100 -0.028 0.000 0.782 84 G HN 0.365 nan 8.290 nan 0.000 0.554 85 A N 1.189 123.987 122.820 -0.037 0.000 1.898 85 A HA 0.029 4.350 4.320 0.002 0.000 0.216 85 A C 2.419 179.959 177.584 -0.073 0.000 1.181 85 A CA 1.507 53.515 52.037 -0.048 0.000 0.620 85 A CB -0.508 18.473 19.000 -0.032 0.000 0.819 85 A HN 0.832 nan 8.150 nan 0.000 0.442 86 I N -1.580 118.953 120.570 -0.062 0.000 3.083 86 I HA -0.057 4.114 4.170 0.002 0.000 0.273 86 I C 1.752 177.786 176.117 -0.139 0.000 1.297 86 I CA 1.467 62.719 61.300 -0.079 0.000 1.452 86 I CB -0.297 37.679 38.000 -0.040 0.000 1.078 86 I HN 0.469 nan 8.210 nan 0.000 0.484 87 I N -2.449 118.042 120.570 -0.133 0.000 3.939 87 I HA 0.178 4.349 4.170 0.002 0.000 0.313 87 I C 2.137 178.141 176.117 -0.190 0.000 1.274 87 I CA 0.175 61.373 61.300 -0.170 0.000 1.301 87 I CB -0.206 37.728 38.000 -0.110 0.000 1.105 87 I HN -0.075 nan 8.210 nan 0.000 0.427 88 K N 2.182 122.492 120.400 -0.150 0.000 2.063 88 K HA -0.058 4.263 4.320 0.002 0.000 0.204 88 K C 1.271 177.777 176.600 -0.155 0.000 1.039 88 K CA 1.904 58.113 56.287 -0.129 0.000 0.957 88 K CB -0.218 32.231 32.500 -0.086 0.000 0.764 88 K HN 0.498 nan 8.250 nan 0.000 0.447 89 D N 0.887 121.196 120.400 -0.152 0.000 2.349 89 D HA -0.099 4.541 4.640 0.002 0.000 0.224 89 D C 0.925 177.075 176.300 -0.249 0.000 1.029 89 D CA -0.077 53.834 54.000 -0.148 0.000 0.879 89 D CB -0.199 40.546 40.800 -0.091 0.000 0.906 89 D HN 0.083 nan 8.370 nan 0.000 0.528 90 R N 1.872 122.113 120.500 -0.431 0.000 2.698 90 R HA 0.034 4.375 4.340 0.002 0.000 0.266 90 R C 0.238 176.108 176.300 -0.716 0.000 1.026 90 R CA 0.814 56.344 56.100 -0.950 0.000 1.102 90 R CB 0.342 29.995 30.300 -1.077 0.000 0.978 90 R HN 0.048 nan 8.270 nan 0.000 0.436 91 T N 0.902 114.999 114.554 -0.763 0.000 3.380 91 T HA 0.285 4.636 4.350 0.002 0.000 0.289 91 T C -0.493 174.310 174.700 0.173 0.000 1.012 91 T CA -0.685 61.358 62.100 -0.094 0.000 0.944 91 T CB -0.382 68.581 68.868 0.158 0.000 1.172 91 T HN 0.731 nan 8.240 nan 0.000 0.502 92 W N -0.054 121.244 121.300 -0.003 0.000 3.056 92 W HA 0.801 5.462 4.660 0.002 0.000 0.426 92 W C -2.132 174.390 176.519 0.006 0.000 1.023 92 W CA -0.996 56.353 57.345 0.006 0.000 1.259 92 W CB 0.117 29.586 29.460 0.015 0.000 1.446 92 W HN -0.090 nan 8.180 nan 0.000 0.629 93 D N 0.567 121.188 120.400 0.368 0.000 2.433 93 D HA 0.278 4.919 4.640 0.002 0.000 0.236 93 D C -1.080 175.425 176.300 0.342 0.000 1.026 93 D CA -0.400 53.723 54.000 0.205 0.000 0.884 93 D CB 1.400 42.278 40.800 0.130 0.000 1.384 93 D HN 0.141 nan 8.370 nan 0.000 0.477 94 D N 0.352 120.868 120.400 0.194 0.000 2.443 94 D HA -0.067 4.574 4.640 0.002 0.000 0.234 94 D C -0.360 176.066 176.300 0.210 0.000 1.172 94 D CA 0.280 54.403 54.000 0.204 0.000 0.878 94 D CB 0.201 41.056 40.800 0.092 0.000 1.204 94 D HN 0.238 nan 8.370 nan 0.000 0.453 95 Y N 1.210 121.561 120.300 0.086 0.000 2.802 95 Y HA -0.087 4.464 4.550 0.002 0.000 0.333 95 Y C 1.351 177.286 175.900 0.059 0.000 1.244 95 Y CA 0.145 58.291 58.100 0.078 0.000 1.558 95 Y CB 0.216 38.742 38.460 0.111 0.000 1.233 95 Y HN 0.235 nan 8.280 nan 0.000 0.547 96 S N 2.771 118.286 115.700 -0.309 0.000 2.605 96 S HA 0.221 4.692 4.470 0.002 0.000 0.217 96 S C -0.067 174.377 174.600 -0.262 0.000 0.958 96 S CA -0.381 57.697 58.200 -0.204 0.000 0.919 96 S CB -0.279 62.835 63.200 -0.142 0.000 0.780 96 S HN 0.248 nan 8.310 nan 0.000 0.507 97 V N 2.245 121.879 119.914 -0.467 0.000 2.427 97 V HA 0.392 4.513 4.120 0.002 0.000 0.286 97 V C 0.231 176.342 176.094 0.028 0.000 1.034 97 V CA -0.660 61.429 62.300 -0.351 0.000 0.893 97 V CB 1.482 32.871 31.823 -0.722 0.000 0.982 97 V HN 0.360 nan 8.190 nan 0.000 0.452 98 E N 3.238 123.455 120.200 0.027 0.000 3.341 98 E HA 0.437 4.788 4.350 0.002 0.000 0.310 98 E C 0.016 176.704 176.600 0.148 0.000 0.616 98 E CA -1.021 55.464 56.400 0.142 0.000 2.067 98 E CB 0.566 30.331 29.700 0.108 0.000 2.001 98 E HN 0.376 nan 8.360 nan 0.000 0.503 99 R N 2.076 122.648 120.500 0.121 0.000 2.435 99 R HA 0.039 4.380 4.340 0.002 0.000 0.325 99 R C -0.787 175.574 176.300 0.102 0.000 1.149 99 R CA 0.486 56.653 56.100 0.111 0.000 0.995 99 R CB -0.332 30.002 30.300 0.057 0.000 1.008 99 R HN 0.369 nan 8.270 nan 0.000 0.470 100 D N 0.403 120.914 120.400 0.186 0.000 2.744 100 D HA 0.166 4.807 4.640 0.002 0.000 0.304 100 D C -0.328 176.102 176.300 0.216 0.000 1.179 100 D CA -0.299 53.795 54.000 0.157 0.000 1.024 100 D CB 1.628 42.469 40.800 0.069 0.000 1.453 100 D HN 0.347 nan 8.370 nan 0.000 0.529 101 T N -1.600 113.042 114.554 0.146 0.000 2.748 101 T HA 0.208 4.558 4.350 0.002 0.000 0.304 101 T C 1.717 176.508 174.700 0.151 0.000 1.041 101 T CA -0.461 61.706 62.100 0.111 0.000 1.033 101 T CB 0.482 69.390 68.868 0.066 0.000 0.995 101 T HN 0.108 nan 8.240 nan 0.000 0.536 102 V N 2.291 122.252 119.914 0.078 0.000 2.223 102 V HA -0.200 3.921 4.120 0.002 0.000 0.244 102 V C 3.061 179.204 176.094 0.081 0.000 1.045 102 V CA 2.000 64.333 62.300 0.054 0.000 1.000 102 V CB -1.080 30.749 31.823 0.010 0.000 0.635 102 V HN 0.970 nan 8.190 nan 0.000 0.445 103 Q N 2.130 121.957 119.800 0.045 0.000 1.906 103 Q HA -0.222 4.119 4.340 0.002 0.000 0.221 103 Q C 1.647 177.682 176.000 0.059 0.000 1.021 103 Q CA 2.146 57.966 55.803 0.028 0.000 0.880 103 Q CB -1.475 27.271 28.738 0.013 0.000 0.966 103 Q HN 0.590 nan 8.270 nan 0.000 0.418 104 A N 1.962 124.820 122.820 0.063 0.000 2.770 104 A HA 0.139 4.460 4.320 0.002 0.000 0.292 104 A C 0.176 177.830 177.584 0.117 0.000 1.604 104 A CA 0.478 52.545 52.037 0.051 0.000 1.271 104 A CB -0.660 18.348 19.000 0.014 0.000 1.075 104 A HN 0.655 nan 8.150 nan 0.000 0.573 105 H N 0.411 119.521 119.070 0.067 0.000 1.797 105 H HA -0.141 4.416 4.556 0.002 0.000 0.115 105 H C 1.016 176.434 175.328 0.151 0.000 1.291 105 H CA 0.646 56.783 56.048 0.149 0.000 0.419 105 H CB -0.705 29.126 29.762 0.115 0.000 0.315 105 H HN 0.489 nan 8.280 nan 0.000 0.206 106 L N 2.557 123.919 121.223 0.231 0.000 2.013 106 L HA -0.037 4.304 4.340 0.002 0.000 0.212 106 L C 2.656 179.555 176.870 0.047 0.000 1.073 106 L CA 2.591 57.477 54.840 0.076 0.000 0.753 106 L CB -1.041 41.008 42.059 -0.017 0.000 0.890 106 L HN 0.469 nan 8.230 nan 0.000 0.432 107 A N -0.796 122.053 122.820 0.047 0.000 1.841 107 A HA -0.198 4.123 4.320 0.002 0.000 0.216 107 A C 2.421 180.050 177.584 0.076 0.000 1.199 107 A CA 2.234 54.287 52.037 0.028 0.000 0.621 107 A CB -1.359 17.653 19.000 0.020 0.000 0.835 107 A HN 0.487 nan 8.150 nan 0.000 0.445 108 A N -1.264 121.617 122.820 0.102 0.000 2.084 108 A HA -0.076 4.244 4.320 0.002 0.000 0.221 108 A C 2.082 179.845 177.584 0.297 0.000 1.161 108 A CA 1.837 53.947 52.037 0.122 0.000 0.653 108 A CB -0.525 18.463 19.000 -0.020 0.000 0.802 108 A HN 0.579 nan 8.150 nan 0.000 0.457 109 L N -0.090 121.327 121.223 0.323 0.000 2.131 109 L HA -0.068 4.273 4.340 0.002 0.000 0.206 109 L C 1.975 178.973 176.870 0.213 0.000 1.087 109 L CA 2.279 57.298 54.840 0.298 0.000 0.767 109 L CB -0.486 41.692 42.059 0.197 0.000 0.917 109 L HN 0.486 nan 8.230 nan 0.000 0.441 110 D N -0.611 119.849 120.400 0.101 0.000 2.123 110 D HA -0.245 4.396 4.640 0.002 0.000 0.196 110 D C 2.213 178.600 176.300 0.145 0.000 0.992 110 D CA 1.602 55.643 54.000 0.068 0.000 0.833 110 D CB -0.154 40.649 40.800 0.005 0.000 0.954 110 D HN 0.383 nan 8.370 nan 0.000 0.455 111 L N -0.308 120.995 121.223 0.133 0.000 2.013 111 L HA -0.205 4.136 4.340 0.002 0.000 0.212 111 L C 2.740 179.679 176.870 0.115 0.000 1.073 111 L CA 0.967 55.874 54.840 0.112 0.000 0.753 111 L CB -0.460 41.653 42.059 0.089 0.000 0.890 111 L HN 0.030 nan 8.230 nan 0.000 0.432 112 V N -1.157 118.854 119.914 0.161 0.000 2.282 112 V HA -0.358 3.763 4.120 0.002 0.000 0.249 112 V C 2.222 178.325 176.094 0.014 0.000 1.057 112 V CA 1.990 64.329 62.300 0.064 0.000 1.032 112 V CB -0.731 31.168 31.823 0.126 0.000 0.645 112 V HN 0.320 nan 8.190 nan 0.000 0.447 113 Y N 0.979 121.287 120.300 0.012 0.000 2.181 113 Y HA -0.173 4.378 4.550 0.002 0.000 0.288 113 Y C 2.596 178.511 175.900 0.026 0.000 1.146 113 Y CA 1.447 59.571 58.100 0.040 0.000 1.164 113 Y CB -0.716 37.809 38.460 0.109 0.000 0.982 113 Y HN 0.314 nan 8.280 nan 0.000 0.515 114 N N -0.215 118.584 118.700 0.165 0.000 2.049 114 N HA -0.216 4.525 4.740 0.002 0.000 0.198 114 N C 2.151 177.678 175.510 0.027 0.000 1.030 114 N CA 1.747 54.855 53.050 0.096 0.000 0.870 114 N CB -1.032 37.503 38.487 0.080 0.000 1.045 114 N HN 0.488 nan 8.380 nan 0.000 0.434 115 G N 1.009 109.788 108.800 -0.036 0.000 2.418 115 G HA2 -0.163 3.798 3.960 0.002 0.000 0.217 115 G HA3 -0.163 3.798 3.960 0.002 0.000 0.217 115 G C 1.782 176.592 174.900 -0.151 0.000 1.158 115 G CA 0.934 45.971 45.100 -0.106 0.000 0.771 115 G HN 0.230 nan 8.290 nan 0.000 0.545 116 V N 1.076 120.861 119.914 -0.215 0.000 2.427 116 V HA -0.095 4.026 4.120 0.002 0.000 0.248 116 V C 2.743 178.791 176.094 -0.076 0.000 1.051 116 V CA 1.343 63.508 62.300 -0.225 0.000 1.048 116 V CB -0.355 31.246 31.823 -0.371 0.000 0.666 116 V HN 0.387 nan 8.190 nan 0.000 0.456 117 I N -0.177 120.386 120.570 -0.012 0.000 2.193 117 I HA -0.186 3.985 4.170 0.002 0.000 0.240 117 I C 2.594 178.737 176.117 0.042 0.000 1.084 117 I CA 1.525 62.858 61.300 0.057 0.000 1.365 117 I CB -0.502 37.566 38.000 0.112 0.000 1.064 117 I HN 0.303 nan 8.210 nan 0.000 0.410 118 E N 0.910 121.129 120.200 0.032 0.000 2.049 118 E HA -0.279 4.072 4.350 0.002 0.000 0.198 118 E C 1.815 178.431 176.600 0.025 0.000 1.007 118 E CA 1.688 58.106 56.400 0.031 0.000 0.809 118 E CB -0.168 29.550 29.700 0.030 0.000 0.749 118 E HN 0.418 nan 8.360 nan 0.000 0.450 119 D N -0.271 120.137 120.400 0.014 0.000 2.123 119 D HA -0.117 4.524 4.640 0.002 0.000 0.196 119 D C 1.979 178.289 176.300 0.016 0.000 0.992 119 D CA 1.301 55.313 54.000 0.020 0.000 0.833 119 D CB -0.249 40.563 40.800 0.020 0.000 0.954 119 D HN 0.118 nan 8.370 nan 0.000 0.455 120 T N 0.502 115.066 114.554 0.018 0.000 2.668 120 T HA -0.087 4.264 4.350 0.002 0.000 0.262 120 T C 2.007 176.726 174.700 0.031 0.000 1.045 120 T CA 0.814 62.933 62.100 0.032 0.000 1.152 120 T CB -0.063 68.848 68.868 0.071 0.000 0.864 120 T HN 0.130 nan 8.240 nan 0.000 0.419 121 R N 1.128 121.649 120.500 0.036 0.000 2.140 121 R HA -0.164 4.177 4.340 0.002 0.000 0.250 121 R C 2.531 178.844 176.300 0.021 0.000 1.150 121 R CA 1.664 57.782 56.100 0.030 0.000 0.966 121 R CB -0.244 30.076 30.300 0.035 0.000 0.869 121 R HN 0.412 nan 8.270 nan 0.000 0.445 122 K N -0.067 120.346 120.400 0.022 0.000 1.991 122 K HA -0.108 4.213 4.320 0.002 0.000 0.212 122 K C 2.300 178.907 176.600 0.012 0.000 1.049 122 K CA 1.882 58.180 56.287 0.018 0.000 0.932 122 K CB -0.229 32.284 32.500 0.021 0.000 0.717 122 K HN 0.024 nan 8.250 nan 0.000 0.441 123 S N 1.062 116.768 115.700 0.011 0.000 2.400 123 S HA -0.119 4.352 4.470 0.002 0.000 0.232 123 S C 1.917 176.518 174.600 0.002 0.000 1.025 123 S CA 1.036 59.239 58.200 0.005 0.000 0.993 123 S CB -0.260 62.940 63.200 0.001 0.000 0.808 123 S HN 0.208 nan 8.310 nan 0.000 0.478 124 I N 1.097 121.669 120.570 0.004 0.000 2.252 124 I HA -0.176 3.995 4.170 0.002 0.000 0.245 124 I C 2.487 178.603 176.117 -0.002 0.000 1.102 124 I CA 1.207 62.506 61.300 -0.002 0.000 1.385 124 I CB -0.249 37.752 38.000 0.001 0.000 1.064 124 I HN 0.350 nan 8.210 nan 0.000 0.414 125 E N 0.813 121.015 120.200 0.003 0.000 2.028 125 E HA -0.210 4.141 4.350 0.002 0.000 0.190 125 E C 2.103 178.704 176.600 0.001 0.000 0.984 125 E CA 0.949 57.351 56.400 0.003 0.000 0.800 125 E CB -0.034 29.670 29.700 0.007 0.000 0.758 125 E HN 0.366 nan 8.360 nan 0.000 0.448 126 K N 0.547 120.949 120.400 0.002 0.000 2.228 126 K HA -0.161 4.160 4.320 0.002 0.000 0.205 126 K C 1.910 178.509 176.600 -0.002 0.000 1.045 126 K CA 0.926 57.214 56.287 0.001 0.000 0.931 126 K CB -0.107 32.394 32.500 0.002 0.000 0.727 126 K HN 0.145 nan 8.250 nan 0.000 0.458 127 L N 0.217 121.438 121.223 -0.004 0.000 2.558 127 L HA -0.040 4.301 4.340 0.002 0.000 0.225 127 L C 2.059 178.925 176.870 -0.008 0.000 1.128 127 L CA -0.061 54.775 54.840 -0.007 0.000 0.868 127 L CB -0.075 41.977 42.059 -0.011 0.000 1.006 127 L HN 0.112 nan 8.230 nan 0.000 0.454 128 E N 1.587 121.784 120.200 -0.006 0.000 2.037 128 E HA -0.287 4.064 4.350 0.002 0.000 0.214 128 E C 0.535 177.131 176.600 -0.006 0.000 1.041 128 E CA 1.688 58.084 56.400 -0.006 0.000 0.872 128 E CB -0.097 29.600 29.700 -0.004 0.000 0.785 128 E HN 0.288 nan 8.360 nan 0.000 0.476 129 D N -1.040 119.358 120.400 -0.004 0.000 2.500 129 D HA 0.291 4.932 4.640 0.002 0.000 0.219 129 D C 0.016 176.314 176.300 -0.004 0.000 1.137 129 D CA -0.059 53.938 54.000 -0.004 0.000 0.946 129 D CB 0.284 41.082 40.800 -0.003 0.000 1.022 129 D HN 0.192 nan 8.370 nan 0.000 0.518 130 L N 2.305 123.525 121.223 -0.005 0.000 1.465 130 L HA 0.307 4.648 4.340 0.002 0.000 0.144 130 L C -1.565 175.301 176.870 -0.006 0.000 1.333 130 L CA 0.228 55.066 54.840 -0.005 0.000 1.203 130 L CB 0.605 42.661 42.059 -0.004 0.000 2.504 130 L HN 0.216 nan 8.230 nan 0.000 0.485 131 D N -0.141 120.255 120.400 -0.008 0.000 2.591 131 D HA 0.320 4.961 4.640 0.002 0.000 0.222 131 D C 0.311 176.602 176.300 -0.014 0.000 1.360 131 D CA -0.097 53.897 54.000 -0.010 0.000 0.967 131 D CB 1.002 41.797 40.800 -0.009 0.000 1.456 131 D HN 0.186 nan 8.370 nan 0.000 0.588 132 L N 2.230 123.444 121.223 -0.015 0.000 2.249 132 L HA 0.019 4.360 4.340 0.002 0.000 0.207 132 L C 2.269 179.123 176.870 -0.026 0.000 1.090 132 L CA 0.365 55.193 54.840 -0.020 0.000 0.802 132 L CB 0.065 42.115 42.059 -0.016 0.000 0.947 132 L HN 0.292 nan 8.230 nan 0.000 0.453 133 V N -0.736 119.164 119.914 -0.023 0.000 2.261 133 V HA -0.243 3.878 4.120 0.002 0.000 0.246 133 V C 2.457 178.529 176.094 -0.038 0.000 1.047 133 V CA 2.055 64.338 62.300 -0.027 0.000 1.015 133 V CB -0.686 31.126 31.823 -0.018 0.000 0.642 133 V HN 0.360 nan 8.190 nan 0.000 0.446 134 S N -0.923 114.759 115.700 -0.030 0.000 2.465 134 S HA -0.247 4.224 4.470 0.002 0.000 0.241 134 S C 1.844 176.413 174.600 -0.052 0.000 1.000 134 S CA 1.462 59.642 58.200 -0.034 0.000 0.964 134 S CB -0.251 62.939 63.200 -0.017 0.000 0.763 134 S HN 0.661 nan 8.310 nan 0.000 0.512 135 Q N 1.061 120.831 119.800 -0.049 0.000 2.084 135 Q HA -0.019 4.322 4.340 0.002 0.000 0.194 135 Q C 0.979 176.931 176.000 -0.081 0.000 0.969 135 Q CA 0.708 56.478 55.803 -0.055 0.000 0.829 135 Q CB -0.104 28.613 28.738 -0.035 0.000 0.904 135 Q HN 0.302 nan 8.270 nan 0.000 0.464 136 D N 0.777 121.134 120.400 -0.072 0.000 2.636 136 D HA -0.063 4.578 4.640 0.002 0.000 0.256 136 D C 0.919 177.142 176.300 -0.128 0.000 1.280 136 D CA 0.220 54.170 54.000 -0.084 0.000 0.910 136 D CB -0.033 40.733 40.800 -0.056 0.000 1.045 136 D HN 0.267 nan 8.370 nan 0.000 0.472 137 L N -1.466 119.644 121.223 -0.189 0.000 2.815 137 L HA 0.142 4.483 4.340 0.002 0.000 0.241 137 L C 1.760 178.268 176.870 -0.604 0.000 1.047 137 L CA -0.184 54.462 54.840 -0.322 0.000 0.939 137 L CB 0.074 42.008 42.059 -0.207 0.000 1.490 137 L HN -0.057 nan 8.230 nan 0.000 0.510 138 L N 0.336 121.348 121.223 -0.352 0.000 2.068 138 L HA -0.100 4.241 4.340 0.002 0.000 0.204 138 L C 2.499 179.255 176.870 -0.191 0.000 1.076 138 L CA 0.720 55.400 54.840 -0.268 0.000 0.753 138 L CB -0.414 41.601 42.059 -0.073 0.000 0.910 138 L HN 0.235 nan 8.230 nan 0.000 0.439 139 I N 0.770 121.261 120.570 -0.132 0.000 2.229 139 I HA -0.356 3.815 4.170 0.002 0.000 0.250 139 I C 2.816 178.878 176.117 -0.092 0.000 1.096 139 I CA 1.799 63.052 61.300 -0.078 0.000 1.358 139 I CB -1.402 36.561 38.000 -0.062 0.000 1.047 139 I HN 0.241 nan 8.210 nan 0.000 0.422 140 A N 0.423 123.133 122.820 -0.184 0.000 1.877 140 A HA -0.216 4.105 4.320 0.002 0.000 0.216 140 A C 2.177 179.686 177.584 -0.125 0.000 1.186 140 A CA 1.659 53.595 52.037 -0.169 0.000 0.620 140 A CB -1.140 17.715 19.000 -0.242 0.000 0.822 140 A HN 0.532 nan 8.150 nan 0.000 0.443 141 H N -0.649 118.256 119.070 -0.275 0.000 2.326 141 H HA 0.025 4.582 4.556 0.002 0.000 0.301 141 H C 2.567 177.884 175.328 -0.019 0.000 1.081 141 H CA 0.696 56.525 56.048 -0.366 0.000 1.334 141 H CB -0.082 29.406 29.762 -0.458 0.000 1.385 141 H HN 0.544 nan 8.280 nan 0.000 0.504 142 A N 1.233 124.131 122.820 0.130 0.000 1.903 142 A HA -0.247 4.074 4.320 0.002 0.000 0.219 142 A C 2.674 180.342 177.584 0.140 0.000 1.191 142 A CA 1.856 53.973 52.037 0.133 0.000 0.638 142 A CB -1.550 17.498 19.000 0.080 0.000 0.823 142 A HN 0.549 nan 8.150 nan 0.000 0.451 143 G N -0.717 108.144 108.800 0.102 0.000 2.553 143 G HA2 -0.293 3.667 3.960 0.002 0.000 0.218 143 G HA3 -0.293 3.667 3.960 0.002 0.000 0.218 143 G C 1.414 176.413 174.900 0.165 0.000 1.195 143 G CA 1.100 46.264 45.100 0.106 0.000 0.779 143 G HN 0.562 nan 8.290 nan 0.000 0.577 144 E N -0.224 120.104 120.200 0.212 0.000 2.285 144 E HA 0.038 4.389 4.350 0.002 0.000 0.194 144 E C 2.533 179.323 176.600 0.317 0.000 0.997 144 E CA 0.096 56.653 56.400 0.262 0.000 0.845 144 E CB 0.015 29.901 29.700 0.310 0.000 0.782 144 E HN 0.258 nan 8.360 nan 0.000 0.491 145 L N 0.781 122.204 121.223 0.334 0.000 2.127 145 L HA -0.034 4.307 4.340 0.002 0.000 0.203 145 L C 2.104 179.252 176.870 0.464 0.000 1.080 145 L CA 1.332 56.425 54.840 0.421 0.000 0.768 145 L CB -0.945 41.299 42.059 0.308 0.000 0.924 145 L HN 0.063 nan 8.230 nan 0.000 0.444 146 E N -0.065 120.326 120.200 0.319 0.000 2.031 146 E HA -0.265 4.086 4.350 0.002 0.000 0.193 146 E C 2.164 178.945 176.600 0.302 0.000 0.994 146 E CA 1.471 58.037 56.400 0.277 0.000 0.800 146 E CB -0.029 29.779 29.700 0.181 0.000 0.752 146 E HN 0.253 nan 8.360 nan 0.000 0.447 147 K N 0.012 120.582 120.400 0.282 0.000 2.059 147 K HA -0.253 4.068 4.320 0.002 0.000 0.212 147 K C 2.031 178.893 176.600 0.437 0.000 1.050 147 K CA 1.646 58.126 56.287 0.321 0.000 0.927 147 K CB -0.294 32.370 32.500 0.273 0.000 0.714 147 K HN 0.066 nan 8.250 nan 0.000 0.447 148 F N 2.040 122.119 119.950 0.215 0.000 2.069 148 F HA -0.242 4.286 4.527 0.001 0.000 0.298 148 F C 2.645 178.436 175.800 -0.015 0.000 1.113 148 F CA 2.179 60.220 58.000 0.070 0.000 1.214 148 F CB -0.729 38.230 39.000 -0.068 0.000 0.978 148 F HN 0.219 nan 8.300 nan 0.000 0.474 149 Q N -1.032 118.749 119.800 -0.031 0.000 2.173 149 Q HA -0.322 4.019 4.340 0.002 0.000 0.208 149 Q C 2.191 178.176 176.000 -0.025 0.000 0.989 149 Q CA 2.452 58.180 55.803 -0.125 0.000 0.872 149 Q CB -0.725 28.103 28.738 0.150 0.000 0.909 149 Q HN 0.643 nan 8.270 nan 0.000 0.420 150 W N -0.039 121.243 121.300 -0.030 0.000 2.380 150 W HA -0.203 4.458 4.660 0.001 0.000 0.317 150 W C 1.782 178.268 176.519 -0.054 0.000 1.196 150 W CA 1.501 58.841 57.345 -0.009 0.000 1.307 150 W CB -0.921 28.561 29.460 0.037 0.000 1.157 150 W HN 0.222 nan 8.180 nan 0.000 0.483 151 F N 0.955 120.881 119.950 -0.039 0.000 2.039 151 F HA -0.415 4.112 4.527 0.001 0.000 0.296 151 F C 2.368 177.836 175.800 -0.553 0.000 1.119 151 F CA 2.948 60.773 58.000 -0.293 0.000 1.211 151 F CB -1.312 37.580 39.000 -0.180 0.000 0.956 151 F HN -0.199 nan 8.300 nan 0.000 0.496 152 V N 0.472 120.150 119.914 -0.393 0.000 2.236 152 V HA -0.378 3.743 4.120 0.002 0.000 0.255 152 V C 1.423 177.264 176.094 -0.423 0.000 1.068 152 V CA 2.274 64.274 62.300 -0.501 0.000 1.044 152 V CB -0.770 30.694 31.823 -0.599 0.000 0.653 152 V HN 0.238 nan 8.190 nan 0.000 0.448 153 R N 0.957 121.163 120.500 -0.490 0.000 3.072 153 R HA 0.182 4.523 4.340 0.002 0.000 0.220 153 R C 0.347 176.216 176.300 -0.718 0.000 1.627 153 R CA 0.354 56.039 56.100 -0.692 0.000 1.079 153 R CB -0.517 29.471 30.300 -0.519 0.000 1.217 153 R HN 0.495 nan 8.270 nan 0.000 0.615 154 A N 2.990 125.488 122.820 -0.537 0.000 3.004 154 A HA 0.142 4.463 4.320 0.002 0.000 0.286 154 A C -0.417 176.981 177.584 -0.309 0.000 1.632 154 A CA -0.545 51.274 52.037 -0.363 0.000 1.339 154 A CB -0.285 18.567 19.000 -0.247 0.000 1.136 154 A HN 0.612 nan 8.150 nan 0.000 0.577 155 H N 0.000 118.968 119.070 -0.170 0.000 2.539 155 H HA 0.000 4.557 4.556 0.002 0.000 0.296 155 H CA 0.000 55.981 56.048 -0.112 0.000 1.023 155 H CB 0.000 29.701 29.762 -0.103 0.000 1.292 155 H HN 0.000 nan 8.280 nan 0.000 0.496