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 1oee_1_A DATA FIRST_RESID 9 DATA SEQUENCE PLTEVEQKAA NGVFDDANVQ NRTLSDWDGV WQSVYPLLQS GKLDPVFQKK DATA SEQUENCE ADADKTKTFA EIKDYYHKGY ATDIEMIGIE DGIVEFHRNN ETTScKYDYD DATA SEQUENCE GYKILTYKSG KKGVRYLFEc KDPESKAPKY IQFSDHIIAP RKSSHFHIFM DATA SEQUENCE GNDSQQSLLN EMENWPTYYP YQLSSEEVVE EMMSH 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.316 177.300 0.027 0.000 1.155 9 P CA 0.000 63.117 63.100 0.028 0.000 0.800 9 P CB 0.000 31.721 31.700 0.035 0.000 0.726 10 L N 1.328 122.567 121.223 0.027 0.000 2.317 10 L HA 0.548 4.826 4.340 -0.104 0.000 0.281 10 L C 0.840 177.721 176.870 0.017 0.000 1.024 10 L CA -0.620 54.234 54.840 0.022 0.000 0.810 10 L CB 1.913 43.985 42.059 0.022 0.000 1.240 10 L HN 0.109 nan 8.230 nan 0.000 0.427 11 T N -2.122 112.441 114.554 0.015 0.000 2.813 11 T HA 0.020 4.308 4.350 -0.104 0.000 0.297 11 T C 0.976 175.688 174.700 0.020 0.000 1.036 11 T CA -0.357 61.752 62.100 0.014 0.000 1.044 11 T CB 1.323 70.197 68.868 0.011 0.000 0.993 11 T HN 0.766 nan 8.240 nan 0.000 0.535 12 E N 0.035 120.247 120.200 0.021 0.000 2.085 12 E HA -0.142 4.146 4.350 -0.104 0.000 0.194 12 E C 1.985 178.607 176.600 0.036 0.000 0.994 12 E CA 1.230 57.646 56.400 0.027 0.000 0.801 12 E CB -0.170 29.545 29.700 0.025 0.000 0.743 12 E HN 0.564 nan 8.360 nan 0.000 0.453 13 V N 1.125 121.060 119.914 0.035 0.000 2.343 13 V HA -0.244 3.814 4.120 -0.104 0.000 0.247 13 V C 2.067 178.189 176.094 0.047 0.000 1.051 13 V CA 2.138 64.465 62.300 0.046 0.000 1.036 13 V CB -0.446 31.398 31.823 0.035 0.000 0.654 13 V HN 0.287 nan 8.190 nan 0.000 0.451 14 E N -0.463 119.754 120.200 0.029 0.000 2.072 14 E HA -0.272 4.016 4.350 -0.104 0.000 0.191 14 E C 2.284 178.909 176.600 0.042 0.000 0.985 14 E CA 1.298 57.712 56.400 0.025 0.000 0.801 14 E CB -0.135 29.573 29.700 0.014 0.000 0.750 14 E HN 0.619 nan 8.360 nan 0.000 0.452 15 Q N 1.099 120.921 119.800 0.036 0.000 2.050 15 Q HA -0.194 4.084 4.340 -0.104 0.000 0.202 15 Q C 1.909 177.940 176.000 0.052 0.000 0.980 15 Q CA 1.412 57.233 55.803 0.030 0.000 0.840 15 Q CB 0.163 28.914 28.738 0.021 0.000 0.898 15 Q HN 0.079 nan 8.270 nan 0.000 0.424 16 K N -0.273 120.169 120.400 0.070 0.000 2.097 16 K HA -0.083 4.175 4.320 -0.104 0.000 0.205 16 K C 2.064 178.763 176.600 0.165 0.000 1.050 16 K CA 0.932 57.278 56.287 0.098 0.000 0.938 16 K CB -0.116 32.440 32.500 0.093 0.000 0.718 16 K HN 0.225 nan 8.250 nan 0.000 0.442 17 A N 1.800 124.730 122.820 0.182 0.000 1.933 17 A HA -0.108 4.150 4.320 -0.104 0.000 0.218 17 A C 2.418 180.150 177.584 0.246 0.000 1.175 17 A CA 1.763 53.957 52.037 0.262 0.000 0.628 17 A CB -0.610 18.423 19.000 0.056 0.000 0.814 17 A HN 0.316 nan 8.150 nan 0.000 0.444 18 A N 0.364 123.282 122.820 0.164 0.000 1.948 18 A HA -0.236 4.022 4.320 -0.104 0.000 0.220 18 A C 1.625 179.300 177.584 0.152 0.000 1.177 18 A CA 1.800 53.935 52.037 0.162 0.000 0.636 18 A CB -0.792 18.240 19.000 0.054 0.000 0.815 18 A HN 0.723 nan 8.150 nan 0.000 0.449 19 N N -1.105 117.675 118.700 0.133 0.000 2.313 19 N HA 0.350 5.028 4.740 -0.104 0.000 0.207 19 N C 0.751 176.361 175.510 0.166 0.000 1.141 19 N CA 0.401 53.519 53.050 0.113 0.000 0.830 19 N CB 0.273 38.801 38.487 0.068 0.000 1.008 19 N HN 0.599 nan 8.380 nan 0.000 0.481 20 G N 0.303 109.263 108.800 0.268 0.000 2.147 20 G HA2 -0.246 3.652 3.960 -0.104 0.000 0.244 20 G HA3 -0.246 3.652 3.960 -0.104 0.000 0.244 20 G C -0.271 174.702 174.900 0.122 0.000 1.005 20 G CA -0.060 45.216 45.100 0.293 0.000 0.713 20 G HN 0.190 nan 8.290 nan 0.000 0.515 21 V N 0.817 120.833 119.914 0.169 0.000 2.407 21 V HA 0.844 4.902 4.120 -0.104 0.000 0.291 21 V C -0.144 176.052 176.094 0.171 0.000 1.018 21 V CA -0.147 62.171 62.300 0.030 0.000 0.842 21 V CB 0.775 32.627 31.823 0.048 0.000 0.996 21 V HN 1.002 nan 8.190 nan 0.000 0.426 22 F N 1.376 121.339 119.950 0.021 0.000 2.725 22 F HA 0.599 5.061 4.527 -0.109 0.000 0.309 22 F C -1.069 174.734 175.800 0.005 0.000 1.132 22 F CA -1.252 56.757 58.000 0.015 0.000 0.957 22 F CB 0.952 39.962 39.000 0.018 0.000 1.286 22 F HN 0.297 nan 8.300 nan 0.000 0.440 23 D N 2.128 122.658 120.400 0.216 0.000 2.350 23 D HA 0.144 4.722 4.640 -0.104 0.000 0.249 23 D C 0.485 176.957 176.300 0.287 0.000 1.119 23 D CA 0.052 54.142 54.000 0.150 0.000 0.886 23 D CB 1.271 42.131 40.800 0.100 0.000 1.195 23 D HN 0.557 nan 8.370 nan 0.000 0.437 24 D N 1.560 122.083 120.400 0.205 0.000 2.182 24 D HA -0.152 4.426 4.640 -0.104 0.000 0.201 24 D C 1.722 178.114 176.300 0.153 0.000 0.986 24 D CA 0.967 55.100 54.000 0.221 0.000 0.847 24 D CB -0.043 40.841 40.800 0.140 0.000 0.942 24 D HN 0.478 nan 8.370 nan 0.000 0.467 25 A N 0.458 123.347 122.820 0.115 0.000 2.121 25 A HA -0.115 4.142 4.320 -0.104 0.000 0.218 25 A C 1.787 179.413 177.584 0.071 0.000 1.154 25 A CA 0.855 52.943 52.037 0.086 0.000 0.679 25 A CB -0.169 18.870 19.000 0.066 0.000 0.795 25 A HN 0.078 nan 8.150 nan 0.000 0.458 26 N N -0.247 118.499 118.700 0.077 0.000 2.412 26 N HA 0.064 4.742 4.740 -0.104 0.000 0.184 26 N C -0.025 175.461 175.510 -0.041 0.000 1.101 26 N CA 0.247 53.317 53.050 0.033 0.000 0.881 26 N CB 0.238 38.758 38.487 0.054 0.000 0.969 26 N HN 0.214 nan 8.380 nan 0.000 0.459 27 V N 1.894 121.764 119.914 -0.073 0.000 2.530 27 V HA 0.149 4.207 4.120 -0.104 0.000 0.282 27 V C 0.270 176.257 176.094 -0.178 0.000 1.048 27 V CA -0.051 62.103 62.300 -0.243 0.000 0.997 27 V CB 1.164 32.751 31.823 -0.392 0.000 0.987 27 V HN 0.117 nan 8.190 nan 0.000 0.477 28 Q N 2.855 122.558 119.800 -0.162 0.000 2.451 28 Q HA 0.436 4.714 4.340 -0.104 0.000 0.281 28 Q C -0.726 175.365 176.000 0.152 0.000 1.099 28 Q CA -1.018 54.798 55.803 0.021 0.000 0.806 28 Q CB 2.014 30.766 28.738 0.024 0.000 1.419 28 Q HN 0.656 nan 8.270 nan 0.000 0.427 29 N N 1.234 120.155 118.700 0.370 0.000 2.416 29 N HA 0.156 4.834 4.740 -0.104 0.000 0.246 29 N C -0.373 175.251 175.510 0.190 0.000 1.260 29 N CA 0.609 53.977 53.050 0.532 0.000 0.897 29 N CB 0.763 39.548 38.487 0.497 0.000 1.110 29 N HN 0.351 nan 8.380 nan 0.000 0.439 30 R N -0.680 119.862 120.500 0.070 0.000 3.076 30 R HA 0.541 4.819 4.340 -0.104 0.000 0.239 30 R C -0.303 175.706 176.300 -0.485 0.000 1.392 30 R CA -0.736 55.192 56.100 -0.287 0.000 1.044 30 R CB 1.147 31.108 30.300 -0.566 0.000 1.389 30 R HN 0.646 nan 8.270 nan 0.000 0.498 31 T N -1.804 112.544 114.554 -0.343 0.000 2.906 31 T HA 0.228 4.516 4.350 -0.104 0.000 0.295 31 T C 0.574 175.316 174.700 0.070 0.000 1.075 31 T CA -0.847 61.113 62.100 -0.232 0.000 1.005 31 T CB 1.371 70.135 68.868 -0.174 0.000 1.136 31 T HN 0.347 nan 8.240 nan 0.000 0.498 32 L N 2.101 123.470 121.223 0.242 0.000 2.081 32 L HA -0.088 4.190 4.340 -0.104 0.000 0.212 32 L C 2.673 179.536 176.870 -0.011 0.000 1.080 32 L CA 2.757 57.652 54.840 0.090 0.000 0.754 32 L CB -1.139 40.885 42.059 -0.058 0.000 0.893 32 L HN 0.976 nan 8.230 nan 0.000 0.433 33 S N -2.074 113.591 115.700 -0.058 0.000 2.465 33 S HA -0.191 4.217 4.470 -0.104 0.000 0.241 33 S C 1.689 176.176 174.600 -0.188 0.000 1.000 33 S CA 1.084 59.230 58.200 -0.091 0.000 0.964 33 S CB -0.724 62.428 63.200 -0.080 0.000 0.763 33 S HN 0.497 nan 8.310 nan 0.000 0.512 34 D N 0.670 120.836 120.400 -0.390 0.000 2.218 34 D HA -0.045 4.533 4.640 -0.104 0.000 0.204 34 D C 0.861 176.712 176.300 -0.750 0.000 0.976 34 D CA 0.855 54.420 54.000 -0.724 0.000 0.853 34 D CB -0.144 39.883 40.800 -1.289 0.000 0.939 34 D HN 0.668 nan 8.370 nan 0.000 0.481 35 W N 1.158 122.262 121.300 -0.327 0.000 3.123 35 W HA 0.159 4.758 4.660 -0.101 0.000 0.383 35 W C -0.204 176.375 176.519 0.101 0.000 1.102 35 W CA -0.763 56.397 57.345 -0.309 0.000 1.865 35 W CB -0.130 28.689 29.460 -1.068 0.000 1.111 35 W HN -0.187 nan 8.180 nan 0.000 0.621 36 D N 1.098 121.619 120.400 0.203 0.000 2.525 36 D HA 0.304 4.882 4.640 -0.104 0.000 0.235 36 D C 0.918 177.410 176.300 0.319 0.000 1.137 36 D CA 1.715 55.840 54.000 0.208 0.000 0.868 36 D CB 0.898 41.736 40.800 0.063 0.000 1.180 36 D HN 0.189 nan 8.370 nan 0.000 0.465 37 G N -0.108 108.833 108.800 0.235 0.000 2.357 37 G HA2 0.199 4.097 3.960 -0.104 0.000 0.289 37 G HA3 0.199 4.097 3.960 -0.104 0.000 0.289 37 G C -1.585 173.210 174.900 -0.174 0.000 1.302 37 G CA -0.741 44.300 45.100 -0.099 0.000 0.936 37 G HN 0.421 nan 8.290 nan 0.000 0.513 38 V N 0.021 119.666 119.914 -0.449 0.000 2.459 38 V HA 0.795 4.853 4.120 -0.104 0.000 0.295 38 V C -0.910 174.935 176.094 -0.415 0.000 1.029 38 V CA -0.238 61.825 62.300 -0.395 0.000 0.874 38 V CB 1.379 32.748 31.823 -0.756 0.000 0.985 38 V HN 0.678 nan 8.190 nan 0.000 0.438 39 W N 2.525 123.856 121.300 0.051 0.000 2.915 39 W HA 0.718 5.319 4.660 -0.098 0.000 0.337 39 W C -0.328 176.333 176.519 0.235 0.000 1.102 39 W CA -0.634 56.817 57.345 0.177 0.000 1.224 39 W CB 1.790 31.364 29.460 0.191 0.000 1.416 39 W HN 0.420 nan 8.180 nan 0.000 0.503 40 Q N 1.784 121.874 119.800 0.484 0.000 2.333 40 Q HA 0.506 4.784 4.340 -0.104 0.000 0.267 40 Q C -0.118 175.985 176.000 0.173 0.000 1.012 40 Q CA -0.525 55.477 55.803 0.332 0.000 0.824 40 Q CB 2.032 30.901 28.738 0.218 0.000 1.290 40 Q HN 0.362 nan 8.270 nan 0.000 0.449 41 S N 2.363 118.066 115.700 0.005 0.000 2.560 41 S HA 0.072 4.480 4.470 -0.104 0.000 0.284 41 S C 0.923 175.376 174.600 -0.246 0.000 1.327 41 S CA 0.099 58.023 58.200 -0.461 0.000 1.055 41 S CB 0.278 63.341 63.200 -0.228 0.000 0.868 41 S HN 0.795 nan 8.310 nan 0.000 0.506 42 V N 4.258 123.962 119.914 -0.351 0.000 3.541 42 V HA 0.125 4.183 4.120 -0.104 0.000 0.267 42 V C 1.625 177.608 176.094 -0.184 0.000 1.213 42 V CA 0.747 62.859 62.300 -0.314 0.000 1.149 42 V CB -1.526 29.978 31.823 -0.532 0.000 0.822 42 V HN 0.928 nan 8.190 nan 0.000 0.462 43 Y N 3.082 123.238 120.300 -0.241 0.000 2.165 43 Y HA -0.006 4.483 4.550 -0.101 0.000 0.286 43 Y C -0.160 175.701 175.900 -0.064 0.000 1.155 43 Y CA 1.884 59.922 58.100 -0.103 0.000 1.164 43 Y CB -1.684 36.723 38.460 -0.089 0.000 0.978 43 Y HN 0.349 nan 8.280 nan 0.000 0.513 44 P HA -0.178 nan 4.420 nan 0.000 0.216 44 P C 1.992 179.204 177.300 -0.147 0.000 1.150 44 P CA 1.773 64.759 63.100 -0.189 0.000 0.837 44 P CB -0.218 31.430 31.700 -0.087 0.000 0.786 45 L N -1.341 119.815 121.223 -0.111 0.000 2.042 45 L HA -0.185 4.093 4.340 -0.104 0.000 0.210 45 L C 2.546 179.392 176.870 -0.040 0.000 1.076 45 L CA 1.300 56.086 54.840 -0.091 0.000 0.749 45 L CB -1.045 40.937 42.059 -0.129 0.000 0.893 45 L HN -0.006 nan 8.230 nan 0.000 0.432 46 L N -0.458 120.772 121.223 0.011 0.000 2.017 46 L HA -0.276 4.002 4.340 -0.104 0.000 0.208 46 L C 2.751 179.647 176.870 0.044 0.000 1.073 46 L CA 1.558 56.489 54.840 0.152 0.000 0.745 46 L CB -0.181 42.062 42.059 0.307 0.000 0.894 46 L HN 0.291 nan 8.230 nan 0.000 0.432 47 Q N -0.798 118.908 119.800 -0.156 0.000 2.119 47 Q HA -0.176 4.101 4.340 -0.104 0.000 0.201 47 Q C 2.291 178.255 176.000 -0.059 0.000 0.972 47 Q CA 1.753 57.455 55.803 -0.169 0.000 0.847 47 Q CB -0.131 28.390 28.738 -0.362 0.000 0.903 47 Q HN 0.725 nan 8.270 nan 0.000 0.433 48 S N -1.295 114.372 115.700 -0.056 0.000 2.461 48 S HA 0.079 4.487 4.470 -0.104 0.000 0.228 48 S C 1.513 176.121 174.600 0.013 0.000 1.005 48 S CA 0.752 58.937 58.200 -0.025 0.000 0.942 48 S CB 0.400 63.577 63.200 -0.040 0.000 0.776 48 S HN 0.527 nan 8.310 nan 0.000 0.514 49 G N 0.680 109.506 108.800 0.044 0.000 2.184 49 G HA2 -0.213 3.685 3.960 -0.104 0.000 0.206 49 G HA3 -0.213 3.685 3.960 -0.104 0.000 0.206 49 G C 0.714 175.644 174.900 0.049 0.000 0.995 49 G CA 0.241 45.392 45.100 0.086 0.000 0.651 49 G HN 0.446 nan 8.290 nan 0.000 0.511 50 K N 0.125 120.524 120.400 -0.002 0.000 2.365 50 K HA 0.342 4.600 4.320 -0.104 0.000 0.199 50 K C 2.193 178.732 176.600 -0.102 0.000 1.045 50 K CA 0.786 57.044 56.287 -0.049 0.000 0.962 50 K CB -0.189 32.270 32.500 -0.069 0.000 0.759 50 K HN 0.518 nan 8.250 nan 0.000 0.469 51 L N 0.190 121.343 121.223 -0.116 0.000 2.592 51 L HA -0.005 4.273 4.340 -0.104 0.000 0.227 51 L C 0.808 177.363 176.870 -0.526 0.000 1.127 51 L CA 0.094 54.719 54.840 -0.358 0.000 0.884 51 L CB -0.168 41.656 42.059 -0.392 0.000 1.065 51 L HN 0.085 nan 8.230 nan 0.000 0.457 52 D N 1.136 121.490 120.400 -0.076 0.000 2.149 52 D HA -0.168 4.410 4.640 -0.104 0.000 0.194 52 D C -0.536 175.830 176.300 0.110 0.000 1.001 52 D CA 1.472 55.597 54.000 0.208 0.000 0.849 52 D CB -1.231 39.764 40.800 0.325 0.000 0.939 52 D HN 0.227 nan 8.370 nan 0.000 0.449 53 P HA -0.102 nan 4.420 nan 0.000 0.218 53 P C 1.624 178.877 177.300 -0.078 0.000 1.148 53 P CA 0.659 63.744 63.100 -0.024 0.000 0.822 53 P CB 0.132 31.796 31.700 -0.061 0.000 0.784 54 V N -1.266 118.481 119.914 -0.279 0.000 2.270 54 V HA -0.230 3.828 4.120 -0.104 0.000 0.245 54 V C 2.103 178.109 176.094 -0.146 0.000 1.043 54 V CA 1.873 63.979 62.300 -0.324 0.000 1.014 54 V CB -1.410 30.064 31.823 -0.582 0.000 0.645 54 V HN -0.026 nan 8.190 nan 0.000 0.447 55 F N 0.365 120.324 119.950 0.015 0.000 2.186 55 F HA -0.116 4.348 4.527 -0.104 0.000 0.299 55 F C 2.544 178.439 175.800 0.159 0.000 1.090 55 F CA 1.307 59.284 58.000 -0.039 0.000 1.307 55 F CB -1.178 37.591 39.000 -0.385 0.000 1.019 55 F HN 0.174 nan 8.300 nan 0.000 0.489 56 Q N 1.046 121.132 119.800 0.477 0.000 2.050 56 Q HA -0.243 4.035 4.340 -0.104 0.000 0.202 56 Q C 2.416 178.550 176.000 0.225 0.000 0.980 56 Q CA 1.869 57.924 55.803 0.419 0.000 0.840 56 Q CB -0.182 28.718 28.738 0.270 0.000 0.898 56 Q HN 0.395 nan 8.270 nan 0.000 0.424 57 K N 0.244 120.729 120.400 0.142 0.000 2.057 57 K HA -0.164 4.093 4.320 -0.104 0.000 0.206 57 K C 1.997 178.660 176.600 0.104 0.000 1.050 57 K CA 1.371 57.714 56.287 0.093 0.000 0.935 57 K CB 0.074 32.603 32.500 0.049 0.000 0.715 57 K HN 0.114 nan 8.250 nan 0.000 0.439 58 K N -0.021 120.455 120.400 0.128 0.000 2.025 58 K HA -0.081 4.177 4.320 -0.104 0.000 0.207 58 K C 2.164 178.838 176.600 0.124 0.000 1.049 58 K CA 1.162 57.525 56.287 0.127 0.000 0.933 58 K CB -0.125 32.477 32.500 0.170 0.000 0.714 58 K HN 0.168 nan 8.250 nan 0.000 0.438 59 A N 1.855 124.772 122.820 0.161 0.000 1.902 59 A HA -0.213 4.045 4.320 -0.104 0.000 0.217 59 A C 1.621 179.277 177.584 0.121 0.000 1.181 59 A CA 1.945 54.074 52.037 0.153 0.000 0.623 59 A CB -0.449 18.694 19.000 0.238 0.000 0.818 59 A HN 0.180 nan 8.150 nan 0.000 0.443 60 D N -0.041 120.431 120.400 0.120 0.000 2.117 60 D HA -0.038 4.540 4.640 -0.104 0.000 0.197 60 D C 2.139 178.477 176.300 0.064 0.000 0.987 60 D CA 1.626 55.676 54.000 0.084 0.000 0.829 60 D CB -0.339 40.506 40.800 0.075 0.000 0.961 60 D HN 0.423 nan 8.370 nan 0.000 0.460 61 A N -0.222 122.636 122.820 0.064 0.000 2.067 61 A HA -0.061 4.197 4.320 -0.104 0.000 0.217 61 A C 0.888 178.498 177.584 0.043 0.000 1.156 61 A CA 0.533 52.600 52.037 0.049 0.000 0.683 61 A CB 0.187 19.216 19.000 0.048 0.000 0.808 61 A HN 0.011 nan 8.150 nan 0.000 0.455 62 D N -0.637 119.792 120.400 0.048 0.000 2.441 62 D HA 0.386 4.964 4.640 -0.104 0.000 0.231 62 D C 0.302 176.623 176.300 0.034 0.000 1.073 62 D CA -0.352 53.669 54.000 0.036 0.000 0.850 62 D CB 1.200 42.019 40.800 0.032 0.000 1.062 62 D HN -0.164 nan 8.370 nan 0.000 0.524 63 K N 0.752 121.168 120.400 0.027 0.000 2.283 63 K HA -0.045 4.213 4.320 -0.104 0.000 0.202 63 K C 1.778 178.391 176.600 0.021 0.000 1.048 63 K CA 1.037 57.339 56.287 0.025 0.000 0.948 63 K CB -0.259 32.253 32.500 0.020 0.000 0.742 63 K HN 0.501 nan 8.250 nan 0.000 0.458 64 T N -2.583 111.980 114.554 0.014 0.000 3.129 64 T HA 0.185 4.473 4.350 -0.104 0.000 0.251 64 T C 0.337 175.040 174.700 0.005 0.000 1.117 64 T CA -0.082 62.023 62.100 0.007 0.000 1.034 64 T CB 0.081 68.948 68.868 -0.001 0.000 0.968 64 T HN -0.084 nan 8.240 nan 0.000 0.526 65 K N 1.456 121.865 120.400 0.014 0.000 2.385 65 K HA 0.591 4.848 4.320 -0.104 0.000 0.248 65 K C -0.340 176.287 176.600 0.045 0.000 0.955 65 K CA -0.830 55.465 56.287 0.014 0.000 0.816 65 K CB 2.154 34.651 32.500 -0.006 0.000 1.250 65 K HN 0.236 nan 8.250 nan 0.000 0.434 66 T N -2.062 112.523 114.554 0.051 0.000 2.949 66 T HA 0.293 4.581 4.350 -0.104 0.000 0.287 66 T C 0.798 175.577 174.700 0.131 0.000 1.034 66 T CA -0.780 61.381 62.100 0.102 0.000 1.018 66 T CB 0.649 69.575 68.868 0.096 0.000 1.135 66 T HN 0.503 nan 8.240 nan 0.000 0.532 67 F N 1.628 121.615 119.950 0.062 0.000 2.065 67 F HA -0.020 4.446 4.527 -0.102 0.000 0.298 67 F C 2.622 178.453 175.800 0.051 0.000 1.112 67 F CA 2.342 60.395 58.000 0.089 0.000 1.212 67 F CB -0.887 38.170 39.000 0.096 0.000 0.975 67 F HN 0.757 nan 8.300 nan 0.000 0.476 68 A N -0.252 122.710 122.820 0.236 0.000 1.940 68 A HA -0.262 3.996 4.320 -0.104 0.000 0.219 68 A C 2.247 179.804 177.584 -0.045 0.000 1.176 68 A CA 1.858 53.955 52.037 0.099 0.000 0.631 68 A CB -1.061 18.021 19.000 0.137 0.000 0.814 68 A HN 0.642 nan 8.150 nan 0.000 0.446 69 E N -0.159 120.026 120.200 -0.025 0.000 2.047 69 E HA -0.166 4.122 4.350 -0.104 0.000 0.191 69 E C 1.918 178.470 176.600 -0.081 0.000 0.987 69 E CA 1.251 57.625 56.400 -0.043 0.000 0.799 69 E CB -0.230 29.454 29.700 -0.027 0.000 0.752 69 E HN 0.647 nan 8.360 nan 0.000 0.449 70 I N 1.088 121.588 120.570 -0.117 0.000 2.142 70 I HA -0.273 3.835 4.170 -0.104 0.000 0.240 70 I C 2.812 178.752 176.117 -0.294 0.000 1.078 70 I CA 1.400 62.634 61.300 -0.110 0.000 1.343 70 I CB -0.255 37.732 38.000 -0.021 0.000 1.046 70 I HN 0.105 nan 8.210 nan 0.000 0.405 71 K N 0.883 120.882 120.400 -0.669 0.000 2.057 71 K HA -0.288 3.970 4.320 -0.104 0.000 0.207 71 K C 1.782 178.148 176.600 -0.390 0.000 1.049 71 K CA 2.291 58.003 56.287 -0.958 0.000 0.931 71 K CB -0.178 31.820 32.500 -0.836 0.000 0.714 71 K HN 0.261 nan 8.250 nan 0.000 0.440 72 D N -0.854 119.421 120.400 -0.209 0.000 2.144 72 D HA -0.232 4.346 4.640 -0.104 0.000 0.199 72 D C 1.853 178.097 176.300 -0.093 0.000 0.984 72 D CA 1.039 54.974 54.000 -0.109 0.000 0.834 72 D CB -0.121 40.624 40.800 -0.092 0.000 0.955 72 D HN 0.365 nan 8.370 nan 0.000 0.465 73 Y N -0.490 119.666 120.300 -0.240 0.000 2.181 73 Y HA -0.230 4.257 4.550 -0.104 0.000 0.288 73 Y C 1.368 176.999 175.900 -0.448 0.000 1.146 73 Y CA 1.597 59.515 58.100 -0.303 0.000 1.164 73 Y CB -0.381 37.884 38.460 -0.325 0.000 0.982 73 Y HN 0.080 nan 8.280 nan 0.000 0.515 74 Y N -1.398 118.730 120.300 -0.288 0.000 2.395 74 Y HA -0.143 4.345 4.550 -0.103 0.000 0.293 74 Y C 2.782 178.394 175.900 -0.480 0.000 1.123 74 Y CA 1.411 59.194 58.100 -0.530 0.000 1.227 74 Y CB -0.644 37.603 38.460 -0.356 0.000 1.012 74 Y HN 0.283 nan 8.280 nan 0.000 0.552 75 H N 1.094 120.043 119.070 -0.203 0.000 2.321 75 H HA -0.127 4.367 4.556 -0.104 0.000 0.300 75 H C 1.696 176.883 175.328 -0.235 0.000 1.087 75 H CA 1.871 57.886 56.048 -0.054 0.000 1.319 75 H CB 0.218 29.969 29.762 -0.018 0.000 1.379 75 H HN 0.269 nan 8.280 nan 0.000 0.501 76 K N -0.529 119.773 120.400 -0.164 0.000 2.032 76 K HA -0.090 4.168 4.320 -0.104 0.000 0.209 76 K C 2.457 178.618 176.600 -0.732 0.000 1.048 76 K CA 1.089 57.161 56.287 -0.359 0.000 0.927 76 K CB -0.317 31.959 32.500 -0.372 0.000 0.712 76 K HN 0.325 nan 8.250 nan 0.000 0.441 77 G N 0.329 108.389 108.800 -1.234 0.000 2.421 77 G HA2 -0.230 3.668 3.960 -0.104 0.000 0.216 77 G HA3 -0.230 3.668 3.960 -0.104 0.000 0.216 77 G C 1.049 175.278 174.900 -1.118 0.000 1.171 77 G CA 0.836 44.574 45.100 -2.271 0.000 0.775 77 G HN 0.204 nan 8.290 nan 0.000 0.543 78 Y N 1.117 121.084 120.300 -0.554 0.000 2.490 78 Y HA 0.505 4.992 4.550 -0.105 0.000 0.285 78 Y C 2.088 177.634 175.900 -0.590 0.000 1.117 78 Y CA -0.917 57.011 58.100 -0.286 0.000 1.262 78 Y CB -0.769 37.717 38.460 0.044 0.000 1.043 78 Y HN 0.209 nan 8.280 nan 0.000 0.553 79 A N 0.892 123.257 122.820 -0.758 0.000 2.573 79 A HA 0.313 4.571 4.320 -0.104 0.000 0.250 79 A C 0.667 177.834 177.584 -0.695 0.000 1.049 79 A CA 1.522 52.800 52.037 -1.266 0.000 0.767 79 A CB -0.411 18.169 19.000 -0.700 0.000 0.965 79 A HN 0.262 nan 8.150 nan 0.000 0.514 80 T N 0.517 114.693 114.554 -0.630 0.000 2.907 80 T HA 0.398 4.686 4.350 -0.104 0.000 0.344 80 T C -0.422 174.270 174.700 -0.012 0.000 1.675 80 T CA 0.131 62.118 62.100 -0.189 0.000 1.076 80 T CB 1.050 69.880 68.868 -0.063 0.000 1.483 80 T HN 0.737 nan 8.240 nan 0.000 0.487 81 D N 1.969 122.397 120.400 0.046 0.000 2.349 81 D HA 0.173 4.750 4.640 -0.104 0.000 0.214 81 D C 0.570 176.956 176.300 0.143 0.000 1.063 81 D CA -0.027 54.036 54.000 0.104 0.000 0.847 81 D CB -0.232 40.615 40.800 0.079 0.000 0.933 81 D HN 0.574 nan 8.370 nan 0.000 0.513 82 I N 1.707 122.384 120.570 0.177 0.000 2.278 82 I HA 0.081 4.188 4.170 -0.104 0.000 0.296 82 I C 1.004 177.330 176.117 0.348 0.000 1.121 82 I CA -0.189 61.275 61.300 0.273 0.000 1.267 82 I CB 0.668 38.859 38.000 0.318 0.000 1.447 82 I HN -0.111 nan 8.210 nan 0.000 0.509 83 E N 5.417 125.788 120.200 0.286 0.000 2.112 83 E HA 0.022 4.309 4.350 -0.104 0.000 0.190 83 E C 0.053 176.843 176.600 0.317 0.000 0.979 83 E CA 0.972 57.522 56.400 0.249 0.000 0.814 83 E CB 0.184 29.990 29.700 0.177 0.000 0.762 83 E HN 0.573 nan 8.360 nan 0.000 0.460 84 M N 0.490 120.285 119.600 0.325 0.000 2.550 84 M HA 0.478 4.896 4.480 -0.104 0.000 0.292 84 M C -1.079 175.372 176.300 0.253 0.000 1.221 84 M CA -0.549 54.919 55.300 0.281 0.000 0.873 84 M CB 2.872 35.494 32.600 0.036 0.000 1.727 84 M HN -0.151 nan 8.290 nan 0.000 0.459 85 I N 0.831 121.507 120.570 0.178 0.000 2.466 85 I HA 0.645 4.752 4.170 -0.104 0.000 0.289 85 I C -0.071 176.152 176.117 0.176 0.000 1.026 85 I CA -0.654 60.690 61.300 0.073 0.000 1.078 85 I CB 2.262 40.169 38.000 -0.155 0.000 1.249 85 I HN 0.847 nan 8.210 nan 0.000 0.429 86 G N 6.962 115.820 108.800 0.097 0.000 2.415 86 G HA2 0.809 4.707 3.960 -0.104 0.000 0.327 86 G HA3 0.809 4.707 3.960 -0.104 0.000 0.327 86 G C -0.940 174.000 174.900 0.067 0.000 1.182 86 G CA -0.399 44.756 45.100 0.092 0.000 0.924 86 G HN 0.478 nan 8.290 nan 0.000 0.470 87 I N 1.105 121.754 120.570 0.132 0.000 2.478 87 I HA 0.516 4.624 4.170 -0.104 0.000 0.287 87 I C -0.674 175.482 176.117 0.064 0.000 1.042 87 I CA -0.538 60.803 61.300 0.070 0.000 1.067 87 I CB 2.466 40.510 38.000 0.073 0.000 1.233 87 I HN 0.532 nan 8.210 nan 0.000 0.431 88 E N 5.819 126.035 120.200 0.026 0.000 2.451 88 E HA 0.137 4.425 4.350 -0.104 0.000 0.295 88 E C -1.397 175.212 176.600 0.014 0.000 0.966 88 E CA -0.474 55.937 56.400 0.018 0.000 0.808 88 E CB 1.261 30.967 29.700 0.011 0.000 1.242 88 E HN 0.664 nan 8.360 nan 0.000 0.412 89 D N 3.043 123.450 120.400 0.012 0.000 2.772 89 D HA -0.214 4.363 4.640 -0.104 0.000 0.233 89 D C 0.713 177.028 176.300 0.025 0.000 1.143 89 D CA 1.934 55.943 54.000 0.015 0.000 0.700 89 D CB -1.333 39.474 40.800 0.012 0.000 1.076 89 D HN 1.034 nan 8.370 nan 0.000 0.430 90 G N -0.945 107.872 108.800 0.029 0.000 2.179 90 G HA2 -0.314 3.584 3.960 -0.104 0.000 0.260 90 G HA3 -0.314 3.584 3.960 -0.104 0.000 0.260 90 G C 0.356 175.295 174.900 0.064 0.000 0.977 90 G CA 0.330 45.461 45.100 0.052 0.000 0.641 90 G HN 0.537 nan 8.290 nan 0.000 0.533 91 I N 1.058 121.653 120.570 0.042 0.000 2.377 91 I HA 0.486 4.593 4.170 -0.104 0.000 0.293 91 I C 0.172 176.302 176.117 0.022 0.000 0.987 91 I CA -1.091 60.238 61.300 0.050 0.000 1.185 91 I CB 1.975 39.990 38.000 0.025 0.000 1.341 91 I HN -0.145 nan 8.210 nan 0.000 0.455 92 V N 5.862 125.806 119.914 0.051 0.000 2.370 92 V HA 0.284 4.342 4.120 -0.104 0.000 0.279 92 V C -0.025 175.913 176.094 -0.260 0.000 1.029 92 V CA -0.615 61.596 62.300 -0.149 0.000 0.870 92 V CB 1.368 33.040 31.823 -0.252 0.000 0.984 92 V HN 0.696 nan 8.190 nan 0.000 0.451 93 E N 3.993 124.006 120.200 -0.311 0.000 2.151 93 E HA 0.497 4.785 4.350 -0.104 0.000 0.275 93 E C -1.492 174.883 176.600 -0.376 0.000 0.936 93 E CA -0.443 55.807 56.400 -0.250 0.000 0.777 93 E CB 1.703 31.385 29.700 -0.029 0.000 1.108 93 E HN 0.549 nan 8.360 nan 0.000 0.401 94 F N 2.535 122.492 119.950 0.012 0.000 2.361 94 F HA 0.230 4.693 4.527 -0.106 0.000 0.364 94 F C 0.557 176.343 175.800 -0.022 0.000 1.120 94 F CA -0.662 57.361 58.000 0.039 0.000 1.102 94 F CB 0.741 39.752 39.000 0.017 0.000 1.183 94 F HN 0.324 nan 8.300 nan 0.000 0.476 95 H N 4.498 123.675 119.070 0.177 0.000 2.640 95 H HA 0.409 4.902 4.556 -0.104 0.000 0.297 95 H C 0.202 175.621 175.328 0.151 0.000 1.073 95 H CA -0.441 55.688 56.048 0.136 0.000 1.305 95 H CB 1.122 30.940 29.762 0.093 0.000 1.404 95 H HN 0.585 nan 8.280 nan 0.000 0.459 96 R N 1.307 121.918 120.500 0.185 0.000 2.606 96 R HA 0.064 4.342 4.340 -0.104 0.000 0.249 96 R C 0.237 176.618 176.300 0.134 0.000 1.127 96 R CA -1.031 55.159 56.100 0.150 0.000 1.133 96 R CB 0.726 31.087 30.300 0.102 0.000 1.243 96 R HN 0.492 nan 8.270 nan 0.000 0.558 97 N N 1.897 120.661 118.700 0.107 0.000 2.348 97 N HA -0.183 4.495 4.740 -0.104 0.000 0.286 97 N C 0.445 176.000 175.510 0.076 0.000 1.371 97 N CA 0.872 53.975 53.050 0.088 0.000 0.966 97 N CB -0.224 38.306 38.487 0.071 0.000 1.356 97 N HN 0.713 nan 8.380 nan 0.000 0.490 98 N N 0.681 119.433 118.700 0.086 0.000 2.887 98 N HA -0.308 4.370 4.740 -0.104 0.000 0.219 98 N C -1.008 174.537 175.510 0.058 0.000 0.855 98 N CA 1.400 54.493 53.050 0.072 0.000 1.164 98 N CB -0.747 37.771 38.487 0.052 0.000 0.969 98 N HN 0.582 nan 8.380 nan 0.000 0.610 99 E N 0.509 120.740 120.200 0.051 0.000 2.313 99 E HA 0.481 4.769 4.350 -0.104 0.000 0.272 99 E C -0.875 175.725 176.600 0.000 0.000 1.038 99 E CA 0.236 56.652 56.400 0.026 0.000 0.863 99 E CB 1.621 31.339 29.700 0.030 0.000 1.060 99 E HN 0.197 nan 8.360 nan 0.000 0.402 100 T N 1.774 116.304 114.554 -0.041 0.000 3.071 100 T HA 0.465 4.753 4.350 -0.104 0.000 0.311 100 T C -0.952 173.716 174.700 -0.053 0.000 1.042 100 T CA -0.943 61.079 62.100 -0.130 0.000 1.028 100 T CB 1.166 69.870 68.868 -0.272 0.000 1.068 100 T HN 0.545 nan 8.240 nan 0.000 0.451 101 T N -0.158 114.408 114.554 0.019 0.000 2.932 101 T HA 0.915 5.203 4.350 -0.104 0.000 0.289 101 T C -0.313 174.480 174.700 0.155 0.000 1.039 101 T CA -0.815 61.340 62.100 0.092 0.000 1.024 101 T CB 1.764 70.706 68.868 0.123 0.000 1.090 101 T HN 0.740 nan 8.240 nan 0.000 0.496 102 S N -0.223 115.555 115.700 0.130 0.000 2.565 102 S HA 0.756 5.164 4.470 -0.104 0.000 0.269 102 S C -1.087 173.560 174.600 0.079 0.000 1.153 102 S CA -0.961 57.309 58.200 0.116 0.000 0.835 102 S CB 1.373 64.586 63.200 0.021 0.000 1.122 102 S HN 1.393 nan 8.310 nan 0.000 0.462 103 c N 1.169 119.805 118.600 0.060 0.000 3.239 103 c HA 0.680 5.188 4.570 -0.104 0.000 0.329 103 c C -1.259 172.771 174.090 -0.100 0.000 1.252 103 c CA -0.543 55.705 56.329 -0.135 0.000 1.323 103 c CB 1.467 43.695 42.510 -0.471 0.000 1.663 103 c HN 1.176 nan 8.230 nan 0.000 0.487 104 K N 3.571 123.904 120.400 -0.110 0.000 2.184 104 K HA 0.329 4.587 4.320 -0.104 0.000 0.259 104 K C -1.106 175.493 176.600 -0.002 0.000 1.119 104 K CA -0.177 56.106 56.287 -0.007 0.000 0.991 104 K CB -0.017 32.486 32.500 0.005 0.000 1.522 104 K HN 0.681 nan 8.250 nan 0.000 0.405 105 Y N 1.723 122.081 120.300 0.097 0.000 2.480 105 Y HA -0.033 4.451 4.550 -0.110 0.000 0.338 105 Y C 0.541 176.606 175.900 0.275 0.000 1.220 105 Y CA 0.252 58.461 58.100 0.182 0.000 1.430 105 Y CB 0.617 39.192 38.460 0.191 0.000 1.311 105 Y HN 0.516 nan 8.280 nan 0.000 0.575 106 D N 1.721 122.371 120.400 0.417 0.000 2.210 106 D HA 0.059 4.637 4.640 -0.104 0.000 0.249 106 D C -0.794 175.784 176.300 0.463 0.000 1.078 106 D CA -0.368 53.849 54.000 0.361 0.000 0.875 106 D CB 0.550 41.468 40.800 0.197 0.000 1.175 106 D HN 0.353 nan 8.370 nan 0.000 0.440 107 Y N 1.165 121.602 120.300 0.229 0.000 2.497 107 Y HA 0.102 4.605 4.550 -0.077 0.000 0.334 107 Y C 0.727 176.559 175.900 -0.114 0.000 1.199 107 Y CA 0.287 58.305 58.100 -0.137 0.000 1.425 107 Y CB 0.910 39.324 38.460 -0.077 0.000 1.291 107 Y HN 0.313 nan 8.280 nan 0.000 0.562 108 D N 2.785 122.714 120.400 -0.786 0.000 2.540 108 D HA 0.315 4.893 4.640 -0.104 0.000 0.229 108 D C 0.463 176.281 176.300 -0.805 0.000 1.250 108 D CA 0.989 54.650 54.000 -0.565 0.000 0.817 108 D CB 0.025 40.674 40.800 -0.252 0.000 1.060 108 D HN 0.987 nan 8.370 nan 0.000 0.508 109 G N 0.129 107.958 108.800 -1.619 0.000 2.527 109 G HA2 -0.099 3.799 3.960 -0.104 0.000 0.227 109 G HA3 -0.099 3.799 3.960 -0.104 0.000 0.227 109 G C -0.721 173.912 174.900 -0.444 0.000 1.291 109 G CA -0.147 44.379 45.100 -0.957 0.000 0.904 109 G HN 0.403 nan 8.290 nan 0.000 0.577 110 Y N -1.404 118.733 120.300 -0.272 0.000 2.644 110 Y HA 0.899 5.397 4.550 -0.086 0.000 0.338 110 Y C -0.559 175.191 175.900 -0.251 0.000 1.119 110 Y CA -1.580 56.319 58.100 -0.334 0.000 1.060 110 Y CB 1.454 39.582 38.460 -0.554 0.000 1.294 110 Y HN 0.566 nan 8.280 nan 0.000 0.472 111 K N 2.499 122.913 120.400 0.024 0.000 2.443 111 K HA 0.492 4.750 4.320 -0.104 0.000 0.252 111 K C -1.371 175.262 176.600 0.056 0.000 0.933 111 K CA -0.571 55.727 56.287 0.019 0.000 0.792 111 K CB 2.950 35.407 32.500 -0.072 0.000 1.185 111 K HN 0.809 nan 8.250 nan 0.000 0.425 112 I N 3.817 124.445 120.570 0.097 0.000 2.395 112 I HA 0.285 4.392 4.170 -0.104 0.000 0.289 112 I C 0.009 176.110 176.117 -0.027 0.000 1.023 112 I CA -0.547 60.798 61.300 0.076 0.000 1.350 112 I CB 0.527 38.618 38.000 0.153 0.000 1.409 112 I HN 0.226 nan 8.210 nan 0.000 0.507 113 L N 5.600 126.758 121.223 -0.108 0.000 2.365 113 L HA 0.494 4.772 4.340 -0.104 0.000 0.273 113 L C -0.363 176.218 176.870 -0.482 0.000 1.000 113 L CA -0.551 54.127 54.840 -0.271 0.000 0.819 113 L CB 2.098 43.975 42.059 -0.304 0.000 1.284 113 L HN 0.506 nan 8.230 nan 0.000 0.418 114 T N 1.474 115.794 114.554 -0.390 0.000 2.756 114 T HA 0.488 4.775 4.350 -0.104 0.000 0.290 114 T C -0.495 174.020 174.700 -0.308 0.000 0.985 114 T CA -0.332 61.545 62.100 -0.372 0.000 0.955 114 T CB 0.301 69.050 68.868 -0.197 0.000 0.930 114 T HN 0.119 nan 8.240 nan 0.000 0.451 115 Y N 1.370 121.658 120.300 -0.020 0.000 2.340 115 Y HA 0.334 4.822 4.550 -0.104 0.000 0.327 115 Y C 1.777 177.668 175.900 -0.014 0.000 1.321 115 Y CA -1.280 56.812 58.100 -0.012 0.000 1.433 115 Y CB 0.510 38.969 38.460 -0.002 0.000 1.373 115 Y HN 0.455 nan 8.280 nan 0.000 0.538 116 K N 0.131 120.639 120.400 0.180 0.000 2.147 116 K HA -0.139 4.119 4.320 -0.104 0.000 0.205 116 K C 1.951 178.592 176.600 0.068 0.000 1.049 116 K CA 1.521 57.859 56.287 0.086 0.000 0.936 116 K CB -0.227 32.313 32.500 0.066 0.000 0.722 116 K HN 0.675 nan 8.250 nan 0.000 0.446 117 S N -0.420 115.335 115.700 0.091 0.000 2.547 117 S HA -0.026 4.382 4.470 -0.104 0.000 0.235 117 S C 1.619 176.250 174.600 0.053 0.000 0.980 117 S CA 0.783 59.022 58.200 0.063 0.000 0.941 117 S CB -0.436 62.802 63.200 0.064 0.000 0.763 117 S HN 0.468 nan 8.310 nan 0.000 0.532 118 G N 0.713 109.543 108.800 0.050 0.000 2.184 118 G HA2 -0.254 3.644 3.960 -0.104 0.000 0.264 118 G HA3 -0.254 3.644 3.960 -0.104 0.000 0.264 118 G C 0.146 175.040 174.900 -0.009 0.000 0.975 118 G CA 0.452 45.553 45.100 0.002 0.000 0.642 118 G HN 0.550 nan 8.290 nan 0.000 0.536 119 K N 0.318 120.758 120.400 0.066 0.000 2.138 119 K HA 0.556 4.814 4.320 -0.104 0.000 0.251 119 K C 0.444 177.068 176.600 0.040 0.000 1.015 119 K CA 0.018 56.360 56.287 0.091 0.000 0.917 119 K CB 0.904 33.521 32.500 0.196 0.000 1.021 119 K HN 0.310 nan 8.250 nan 0.000 0.485 120 K N -0.499 119.883 120.400 -0.031 0.000 2.340 120 K HA 0.614 4.872 4.320 -0.104 0.000 0.244 120 K C -0.307 176.416 176.600 0.206 0.000 0.973 120 K CA -0.819 55.334 56.287 -0.222 0.000 0.828 120 K CB 2.122 34.227 32.500 -0.660 0.000 1.226 120 K HN 0.762 nan 8.250 nan 0.000 0.437 121 G N -0.065 108.811 108.800 0.127 0.000 2.695 121 G HA2 0.587 4.485 3.960 -0.104 0.000 0.290 121 G HA3 0.587 4.485 3.960 -0.104 0.000 0.290 121 G C -1.675 173.382 174.900 0.262 0.000 1.410 121 G CA -0.525 44.814 45.100 0.399 0.000 0.844 121 G HN 0.303 nan 8.290 nan 0.000 0.478 122 V N 1.064 121.081 119.914 0.172 0.000 2.588 122 V HA 0.567 4.625 4.120 -0.104 0.000 0.304 122 V C -0.548 175.556 176.094 0.017 0.000 1.042 122 V CA -1.127 61.167 62.300 -0.009 0.000 0.877 122 V CB 1.750 33.436 31.823 -0.228 0.000 0.996 122 V HN 0.650 nan 8.190 nan 0.000 0.425 123 R N 2.942 123.409 120.500 -0.055 0.000 2.312 123 R HA 0.454 4.732 4.340 -0.104 0.000 0.311 123 R C -1.420 174.805 176.300 -0.125 0.000 1.004 123 R CA -0.390 55.721 56.100 0.018 0.000 0.902 123 R CB 1.159 31.451 30.300 -0.013 0.000 1.073 123 R HN 0.625 nan 8.270 nan 0.000 0.457 124 Y N 2.634 123.099 120.300 0.274 0.000 2.353 124 Y HA 0.266 4.760 4.550 -0.094 0.000 0.340 124 Y C 0.118 176.162 175.900 0.242 0.000 0.972 124 Y CA -0.703 57.592 58.100 0.324 0.000 1.157 124 Y CB 1.181 39.963 38.460 0.537 0.000 1.157 124 Y HN 0.268 nan 8.280 nan 0.000 0.495 125 L N 4.747 126.012 121.223 0.069 0.000 2.307 125 L HA 0.535 4.813 4.340 -0.104 0.000 0.282 125 L C -0.919 175.792 176.870 -0.265 0.000 1.051 125 L CA -0.288 54.534 54.840 -0.031 0.000 0.804 125 L CB 0.421 42.402 42.059 -0.131 0.000 1.197 125 L HN 0.430 nan 8.230 nan 0.000 0.431 126 F N 0.781 120.828 119.950 0.161 0.000 2.613 126 F HA 0.574 5.046 4.527 -0.092 0.000 0.314 126 F C -0.196 175.787 175.800 0.305 0.000 1.075 126 F CA -0.776 57.366 58.000 0.236 0.000 0.945 126 F CB 2.037 41.162 39.000 0.208 0.000 1.310 126 F HN 0.358 nan 8.300 nan 0.000 0.467 127 E N 0.749 121.299 120.200 0.583 0.000 2.290 127 E HA 0.374 4.662 4.350 -0.104 0.000 0.274 127 E C -1.791 174.961 176.600 0.253 0.000 0.889 127 E CA -0.676 55.955 56.400 0.385 0.000 0.760 127 E CB 2.043 31.872 29.700 0.216 0.000 1.206 127 E HN 0.769 nan 8.360 nan 0.000 0.419 128 c N 5.096 123.688 118.600 -0.014 0.000 2.482 128 c HA 0.355 4.863 4.570 -0.104 0.000 0.378 128 c C 0.556 174.530 174.090 -0.193 0.000 1.284 128 c CA -0.139 55.974 56.329 -0.360 0.000 1.826 128 c CB -0.824 41.383 42.510 -0.505 0.000 2.473 128 c HN 0.750 nan 8.230 nan 0.000 0.562 129 K N 2.891 123.207 120.400 -0.140 0.000 2.514 129 K HA 0.133 4.391 4.320 -0.104 0.000 0.207 129 K C -0.335 176.216 176.600 -0.082 0.000 1.035 129 K CA -0.128 56.108 56.287 -0.085 0.000 1.113 129 K CB 0.170 32.650 32.500 -0.033 0.000 0.846 129 K HN 0.650 nan 8.250 nan 0.000 0.491 130 D N 1.947 122.280 120.400 -0.113 0.000 2.359 130 D HA 0.086 4.664 4.640 -0.104 0.000 0.230 130 D C -1.454 174.799 176.300 -0.079 0.000 1.118 130 D CA -2.293 51.654 54.000 -0.088 0.000 0.844 130 D CB 1.563 42.302 40.800 -0.102 0.000 1.059 130 D HN -0.036 nan 8.370 nan 0.000 0.493 131 P HA -0.070 nan 4.420 nan 0.000 0.226 131 P C 0.650 177.923 177.300 -0.044 0.000 1.153 131 P CA 0.603 63.673 63.100 -0.049 0.000 0.777 131 P CB 0.661 32.339 31.700 -0.036 0.000 0.794 132 E N -0.044 120.131 120.200 -0.043 0.000 2.385 132 E HA 0.025 4.313 4.350 -0.104 0.000 0.194 132 E C 0.958 177.536 176.600 -0.038 0.000 1.013 132 E CA 0.236 56.615 56.400 -0.035 0.000 0.866 132 E CB -0.175 29.508 29.700 -0.028 0.000 0.832 132 E HN 0.165 nan 8.360 nan 0.000 0.500 133 S N 0.538 116.206 115.700 -0.053 0.000 2.580 133 S HA 0.131 4.539 4.470 -0.104 0.000 0.274 133 S C 0.713 175.286 174.600 -0.044 0.000 1.329 133 S CA -0.326 57.843 58.200 -0.051 0.000 1.036 133 S CB 0.897 64.047 63.200 -0.084 0.000 0.919 133 S HN -0.197 nan 8.310 nan 0.000 0.515 134 K N 2.395 122.780 120.400 -0.024 0.000 2.387 134 K HA 0.428 4.685 4.320 -0.104 0.000 0.198 134 K C 0.417 177.001 176.600 -0.025 0.000 1.022 134 K CA 0.072 56.345 56.287 -0.024 0.000 1.128 134 K CB 0.214 32.705 32.500 -0.015 0.000 0.853 134 K HN 0.636 nan 8.250 nan 0.000 0.523 135 A N 1.838 124.657 122.820 -0.002 0.000 2.313 135 A HA 0.392 4.649 4.320 -0.104 0.000 0.261 135 A C -2.254 175.298 177.584 -0.053 0.000 1.090 135 A CA -1.316 50.730 52.037 0.016 0.000 0.807 135 A CB -0.259 18.897 19.000 0.261 0.000 1.055 135 A HN 0.034 nan 8.150 nan 0.000 0.492 136 P HA 0.036 nan 4.420 nan 0.000 0.265 136 P C 0.293 177.601 177.300 0.014 0.000 1.193 136 P CA 0.068 63.119 63.100 -0.082 0.000 0.765 136 P CB 0.624 32.228 31.700 -0.159 0.000 0.823 137 K N 2.442 122.774 120.400 -0.114 0.000 2.063 137 K HA -0.143 4.115 4.320 -0.104 0.000 0.208 137 K C -0.037 176.356 176.600 -0.345 0.000 1.048 137 K CA 1.490 57.569 56.287 -0.347 0.000 0.928 137 K CB -0.115 32.008 32.500 -0.628 0.000 0.713 137 K HN 0.442 nan 8.250 nan 0.000 0.442 138 Y N 0.271 120.654 120.300 0.139 0.000 2.409 138 Y HA 0.408 4.918 4.550 -0.066 0.000 0.343 138 Y C -0.101 175.855 175.900 0.092 0.000 0.973 138 Y CA -1.402 56.781 58.100 0.139 0.000 1.064 138 Y CB 1.465 39.967 38.460 0.070 0.000 1.207 138 Y HN -0.010 nan 8.280 nan 0.000 0.452 139 I N -0.502 120.195 120.570 0.213 0.000 2.969 139 I HA 0.789 4.897 4.170 -0.104 0.000 0.307 139 I C -1.552 174.585 176.117 0.034 0.000 1.149 139 I CA -1.160 60.137 61.300 -0.004 0.000 1.008 139 I CB 2.841 40.660 38.000 -0.302 0.000 1.232 139 I HN 0.543 nan 8.210 nan 0.000 0.435 140 Q N 2.618 122.384 119.800 -0.057 0.000 2.315 140 Q HA 0.548 4.826 4.340 -0.104 0.000 0.273 140 Q C -1.952 173.971 176.000 -0.128 0.000 1.053 140 Q CA -0.506 55.338 55.803 0.067 0.000 0.817 140 Q CB 3.246 32.092 28.738 0.180 0.000 1.326 140 Q HN 0.568 nan 8.270 nan 0.000 0.423 141 F N 0.605 120.548 119.950 -0.012 0.000 2.443 141 F HA 0.564 5.026 4.527 -0.107 0.000 0.335 141 F C 0.320 176.226 175.800 0.176 0.000 1.104 141 F CA -0.586 57.283 58.000 -0.218 0.000 1.013 141 F CB 2.181 40.496 39.000 -1.141 0.000 1.136 141 F HN 0.289 nan 8.300 nan 0.000 0.470 142 S N 1.824 117.786 115.700 0.437 0.000 2.672 142 S HA 0.468 4.876 4.470 -0.104 0.000 0.291 142 S C -1.038 173.752 174.600 0.317 0.000 1.145 142 S CA -0.665 57.792 58.200 0.429 0.000 1.013 142 S CB 0.682 64.174 63.200 0.486 0.000 1.017 142 S HN 0.722 nan 8.310 nan 0.000 0.487 143 D N 2.722 123.236 120.400 0.190 0.000 2.881 143 D HA 0.147 4.724 4.640 -0.104 0.000 0.325 143 D C 0.122 176.366 176.300 -0.093 0.000 1.621 143 D CA -0.271 53.705 54.000 -0.041 0.000 0.785 143 D CB -0.966 39.947 40.800 0.189 0.000 1.233 143 D HN 0.715 nan 8.370 nan 0.000 0.447 144 H N -0.269 118.949 119.070 0.246 0.000 3.047 144 H HA -0.169 4.327 4.556 -0.101 0.000 0.263 144 H C -0.255 175.145 175.328 0.120 0.000 1.168 144 H CA 0.980 57.145 56.048 0.194 0.000 1.152 144 H CB -2.090 27.787 29.762 0.193 0.000 1.278 144 H HN 0.436 nan 8.280 nan 0.000 0.339 145 I N 1.115 121.777 120.570 0.155 0.000 2.509 145 I HA 0.231 4.339 4.170 -0.104 0.000 0.293 145 I C 1.606 177.749 176.117 0.044 0.000 1.020 145 I CA -0.683 60.649 61.300 0.054 0.000 1.088 145 I CB 1.913 39.901 38.000 -0.020 0.000 1.267 145 I HN 0.118 nan 8.210 nan 0.000 0.430 146 I N 2.241 122.767 120.570 -0.073 0.000 4.147 146 I HA 0.750 4.858 4.170 -0.104 0.000 0.329 146 I C 0.194 176.256 176.117 -0.092 0.000 1.424 146 I CA -0.103 61.124 61.300 -0.122 0.000 1.127 146 I CB 0.618 38.319 38.000 -0.498 0.000 1.128 146 I HN 0.463 nan 8.210 nan 0.000 0.417 147 A N 0.710 123.460 122.820 -0.117 0.000 2.612 147 A HA 0.723 4.980 4.320 -0.104 0.000 0.293 147 A C -2.972 174.500 177.584 -0.186 0.000 1.075 147 A CA -1.279 50.684 52.037 -0.123 0.000 0.680 147 A CB 0.415 19.360 19.000 -0.091 0.000 1.279 147 A HN -0.046 nan 8.150 nan 0.000 0.411 148 P HA 0.150 nan 4.420 nan 0.000 0.255 148 P C -0.508 176.663 177.300 -0.215 0.000 1.161 148 P CA 0.994 63.956 63.100 -0.230 0.000 0.768 148 P CB 0.039 31.643 31.700 -0.160 0.000 0.746 149 R N 2.533 122.860 120.500 -0.289 0.000 2.764 149 R HA 0.117 4.395 4.340 -0.104 0.000 0.250 149 R C -0.981 175.133 176.300 -0.309 0.000 1.122 149 R CA -0.843 55.120 56.100 -0.228 0.000 1.022 149 R CB 1.004 31.208 30.300 -0.160 0.000 1.266 149 R HN 0.145 nan 8.270 nan 0.000 0.454 150 K N 1.949 122.211 120.400 -0.230 0.000 2.484 150 K HA 0.008 4.266 4.320 -0.104 0.000 0.280 150 K C 0.000 176.489 176.600 -0.185 0.000 1.013 150 K CA 0.336 56.488 56.287 -0.225 0.000 1.029 150 K CB 1.138 33.573 32.500 -0.108 0.000 0.902 150 K HN 0.516 nan 8.250 nan 0.000 0.481 151 S N 1.202 116.750 115.700 -0.255 0.000 2.564 151 S HA 0.045 4.453 4.470 -0.104 0.000 0.278 151 S C 1.159 175.880 174.600 0.201 0.000 1.333 151 S CA -0.223 57.920 58.200 -0.095 0.000 1.048 151 S CB 0.441 63.519 63.200 -0.203 0.000 0.900 151 S HN 0.573 nan 8.310 nan 0.000 0.505 152 S N 2.833 118.631 115.700 0.162 0.000 2.511 152 S HA 0.216 4.623 4.470 -0.104 0.000 0.214 152 S C 0.320 175.086 174.600 0.276 0.000 0.997 152 S CA -0.198 58.131 58.200 0.214 0.000 0.908 152 S CB -0.287 62.954 63.200 0.069 0.000 0.803 152 S HN 0.975 nan 8.310 nan 0.000 0.504 153 H N -0.791 118.312 119.070 0.056 0.000 2.984 153 H HA 0.492 4.987 4.556 -0.102 0.000 0.298 153 H C -1.698 173.557 175.328 -0.123 0.000 1.378 153 H CA -1.140 54.742 56.048 -0.277 0.000 1.241 153 H CB 0.161 29.239 29.762 -1.140 0.000 1.894 153 H HN 0.254 nan 8.280 nan 0.000 0.511 154 F N -0.255 119.524 119.950 -0.285 0.000 2.645 154 F HA 0.620 5.087 4.527 -0.101 0.000 0.310 154 F C -1.522 174.106 175.800 -0.285 0.000 1.102 154 F CA -1.004 56.845 58.000 -0.252 0.000 0.952 154 F CB 1.600 40.554 39.000 -0.077 0.000 1.326 154 F HN 0.549 nan 8.300 nan 0.000 0.456 155 H N 2.718 122.007 119.070 0.365 0.000 2.457 155 H HA 0.640 5.133 4.556 -0.105 0.000 0.335 155 H C -0.940 174.434 175.328 0.076 0.000 1.115 155 H CA -0.631 55.550 56.048 0.223 0.000 1.219 155 H CB 2.817 32.670 29.762 0.151 0.000 1.471 155 H HN 0.828 nan 8.280 nan 0.000 0.491 156 I N 2.754 123.308 120.570 -0.027 0.000 2.608 156 I HA 0.361 4.469 4.170 -0.104 0.000 0.295 156 I C -1.402 174.408 176.117 -0.511 0.000 1.049 156 I CA -0.844 60.294 61.300 -0.270 0.000 1.063 156 I CB 1.449 39.325 38.000 -0.205 0.000 1.248 156 I HN 0.289 nan 8.210 nan 0.000 0.424 157 F N 6.781 126.704 119.950 -0.045 0.000 2.520 157 F HA 0.656 5.127 4.527 -0.094 0.000 0.322 157 F C -0.246 175.517 175.800 -0.061 0.000 1.103 157 F CA -0.517 57.483 58.000 0.000 0.000 0.926 157 F CB 2.013 41.032 39.000 0.031 0.000 1.154 157 F HN 0.155 nan 8.300 nan 0.000 0.453 158 M N 1.783 121.449 119.600 0.110 0.000 2.433 158 M HA 0.777 5.195 4.480 -0.104 0.000 0.290 158 M C -0.317 176.014 176.300 0.051 0.000 1.173 158 M CA -0.479 54.831 55.300 0.017 0.000 0.905 158 M CB 2.884 35.411 32.600 -0.122 0.000 1.692 158 M HN 0.806 nan 8.290 nan 0.000 0.462 159 G N 0.752 109.599 108.800 0.079 0.000 2.342 159 G HA2 0.284 4.182 3.960 -0.104 0.000 0.297 159 G HA3 0.284 4.182 3.960 -0.104 0.000 0.297 159 G C -1.108 173.893 174.900 0.168 0.000 1.313 159 G CA -0.518 44.637 45.100 0.093 0.000 0.830 159 G HN 0.621 nan 8.290 nan 0.000 0.506 160 N N -0.688 118.105 118.700 0.155 0.000 2.159 160 N HA 0.128 4.805 4.740 -0.104 0.000 0.217 160 N C 0.350 176.014 175.510 0.257 0.000 1.223 160 N CA 0.029 53.169 53.050 0.149 0.000 0.896 160 N CB 1.059 39.568 38.487 0.038 0.000 1.064 160 N HN 0.437 nan 8.380 nan 0.000 0.518 161 D N 0.559 121.097 120.400 0.228 0.000 2.232 161 D HA 0.040 4.618 4.640 -0.104 0.000 0.220 161 D C 0.822 177.179 176.300 0.095 0.000 0.982 161 D CA 1.123 55.209 54.000 0.144 0.000 0.892 161 D CB 0.287 41.120 40.800 0.054 0.000 1.040 161 D HN 0.202 nan 8.370 nan 0.000 0.463 162 S N -1.197 114.421 115.700 -0.136 0.000 2.587 162 S HA 0.211 4.619 4.470 -0.104 0.000 0.269 162 S C 0.384 174.586 174.600 -0.664 0.000 1.154 162 S CA -0.767 57.101 58.200 -0.552 0.000 0.824 162 S CB 2.114 65.151 63.200 -0.273 0.000 1.118 162 S HN -0.161 nan 8.310 nan 0.000 0.462 163 Q N 0.526 119.842 119.800 -0.807 0.000 2.124 163 Q HA -0.156 4.122 4.340 -0.104 0.000 0.202 163 Q C 1.919 177.771 176.000 -0.247 0.000 0.977 163 Q CA 2.122 57.671 55.803 -0.423 0.000 0.850 163 Q CB -0.499 28.045 28.738 -0.323 0.000 0.901 163 Q HN 0.860 nan 8.270 nan 0.000 0.429 164 Q N 0.580 120.245 119.800 -0.225 0.000 2.124 164 Q HA -0.108 4.170 4.340 -0.104 0.000 0.202 164 Q C 2.078 178.005 176.000 -0.122 0.000 0.977 164 Q CA 1.852 57.565 55.803 -0.150 0.000 0.850 164 Q CB -0.439 28.224 28.738 -0.124 0.000 0.901 164 Q HN 0.234 nan 8.270 nan 0.000 0.429 165 S N -0.834 114.795 115.700 -0.118 0.000 2.370 165 S HA -0.115 4.292 4.470 -0.104 0.000 0.226 165 S C 1.761 176.321 174.600 -0.066 0.000 1.033 165 S CA 1.345 59.501 58.200 -0.074 0.000 1.011 165 S CB -0.304 62.864 63.200 -0.054 0.000 0.852 165 S HN 0.522 nan 8.310 nan 0.000 0.457 166 L N 0.832 122.005 121.223 -0.082 0.000 2.093 166 L HA -0.023 4.255 4.340 -0.104 0.000 0.208 166 L C 2.443 179.185 176.870 -0.213 0.000 1.085 166 L CA 0.884 55.673 54.840 -0.084 0.000 0.755 166 L CB -0.594 41.447 42.059 -0.028 0.000 0.904 166 L HN 0.342 nan 8.230 nan 0.000 0.435 167 L N -0.046 121.066 121.223 -0.184 0.000 2.127 167 L HA -0.215 4.063 4.340 -0.104 0.000 0.211 167 L C 2.009 178.784 176.870 -0.158 0.000 1.089 167 L CA 1.002 55.725 54.840 -0.194 0.000 0.757 167 L CB -0.521 41.456 42.059 -0.137 0.000 0.899 167 L HN 0.380 nan 8.230 nan 0.000 0.434 168 N N -0.209 118.427 118.700 -0.107 0.000 2.463 168 N HA -0.067 4.611 4.740 -0.104 0.000 0.181 168 N C 0.528 176.021 175.510 -0.029 0.000 1.078 168 N CA 0.236 53.254 53.050 -0.053 0.000 0.902 168 N CB -0.110 38.357 38.487 -0.034 0.000 0.970 168 N HN 0.223 nan 8.380 nan 0.000 0.451 169 E N 0.566 120.730 120.200 -0.058 0.000 2.415 169 E HA -0.025 4.263 4.350 -0.104 0.000 0.260 169 E C 0.613 177.292 176.600 0.132 0.000 1.016 169 E CA 0.514 56.945 56.400 0.053 0.000 0.924 169 E CB 0.269 30.058 29.700 0.149 0.000 0.961 169 E HN 0.005 nan 8.360 nan 0.000 0.459 170 M N 3.254 122.977 119.600 0.205 0.000 2.268 170 M HA 0.103 4.521 4.480 -0.104 0.000 0.355 170 M C 0.995 177.553 176.300 0.429 0.000 0.938 170 M CA 0.126 55.599 55.300 0.288 0.000 1.025 170 M CB 0.202 32.891 32.600 0.149 0.000 1.773 170 M HN 0.684 nan 8.290 nan 0.000 0.613 171 E N 1.413 121.747 120.200 0.223 0.000 2.132 171 E HA -0.006 4.282 4.350 -0.104 0.000 0.193 171 E C 0.313 176.612 176.600 -0.502 0.000 0.951 171 E CA 0.453 56.833 56.400 -0.033 0.000 0.843 171 E CB 0.582 30.240 29.700 -0.071 0.000 0.807 171 E HN 0.270 nan 8.360 nan 0.000 0.467 172 N N 0.351 118.829 118.700 -0.371 0.000 2.407 172 N HA 0.124 4.802 4.740 -0.104 0.000 0.277 172 N C -1.807 173.493 175.510 -0.351 0.000 0.995 172 N CA -0.676 52.022 53.050 -0.588 0.000 0.903 172 N CB 0.833 39.150 38.487 -0.283 0.000 1.218 172 N HN 0.177 nan 8.380 nan 0.000 0.487 173 W N 2.996 124.238 121.300 -0.096 0.000 2.073 173 W HA 0.353 4.949 4.660 -0.107 0.000 0.295 173 W C -2.946 173.559 176.519 -0.024 0.000 1.005 173 W CA -1.801 55.403 57.345 -0.235 0.000 1.451 173 W CB -0.595 28.761 29.460 -0.175 0.000 1.515 173 W HN 0.324 nan 8.180 nan 0.000 0.341 174 P HA -0.002 nan 4.420 nan 0.000 0.263 174 P C 0.251 177.683 177.300 0.219 0.000 1.175 174 P CA 1.477 64.652 63.100 0.124 0.000 0.761 174 P CB 0.865 32.667 31.700 0.171 0.000 0.794 175 T N 3.397 117.908 114.554 -0.071 0.000 2.861 175 T HA 0.538 4.826 4.350 -0.104 0.000 0.287 175 T C -1.071 173.261 174.700 -0.614 0.000 1.003 175 T CA -0.209 61.828 62.100 -0.105 0.000 0.977 175 T CB 0.624 69.618 68.868 0.210 0.000 0.996 175 T HN 0.119 nan 8.240 nan 0.000 0.448 176 Y N 1.266 121.326 120.300 -0.401 0.000 2.386 176 Y HA 0.534 5.022 4.550 -0.104 0.000 0.334 176 Y C -0.726 175.045 175.900 -0.215 0.000 1.002 176 Y CA -1.044 56.825 58.100 -0.385 0.000 1.068 176 Y CB 1.421 39.341 38.460 -0.900 0.000 1.203 176 Y HN 0.617 nan 8.280 nan 0.000 0.443 177 Y N 3.022 123.411 120.300 0.148 0.000 2.528 177 Y HA 0.496 4.985 4.550 -0.102 0.000 0.335 177 Y C -2.192 173.910 175.900 0.337 0.000 1.093 177 Y CA -2.831 55.439 58.100 0.284 0.000 1.134 177 Y CB 1.489 39.986 38.460 0.062 0.000 1.253 177 Y HN 0.389 nan 8.280 nan 0.000 0.478 178 P HA -0.113 nan 4.420 nan 0.000 0.264 178 P C -0.006 177.323 177.300 0.047 0.000 1.183 178 P CA 0.537 63.539 63.100 -0.162 0.000 0.763 178 P CB 0.039 31.608 31.700 -0.218 0.000 0.807 179 Y N 3.277 123.486 120.300 -0.151 0.000 2.574 179 Y HA -0.188 4.300 4.550 -0.103 0.000 0.294 179 Y C 1.631 177.487 175.900 -0.073 0.000 1.142 179 Y CA 0.537 58.598 58.100 -0.064 0.000 1.314 179 Y CB -0.332 38.093 38.460 -0.058 0.000 0.991 179 Y HN 0.331 nan 8.280 nan 0.000 0.555 180 Q N 1.458 121.001 119.800 -0.428 0.000 2.451 180 Q HA 0.066 4.344 4.340 -0.104 0.000 0.206 180 Q C 0.092 175.947 176.000 -0.240 0.000 0.947 180 Q CA 0.206 55.725 55.803 -0.473 0.000 0.937 180 Q CB -0.217 28.293 28.738 -0.380 0.000 1.025 180 Q HN 0.581 nan 8.270 nan 0.000 0.511 181 L N 3.606 124.744 121.223 -0.142 0.000 2.410 181 L HA 0.120 4.398 4.340 -0.104 0.000 0.273 181 L C 0.678 177.483 176.870 -0.109 0.000 1.152 181 L CA -0.328 54.455 54.840 -0.095 0.000 0.855 181 L CB 0.941 42.978 42.059 -0.035 0.000 1.129 181 L HN 0.184 nan 8.230 nan 0.000 0.463 182 S N 1.053 116.689 115.700 -0.107 0.000 2.580 182 S HA 0.005 4.413 4.470 -0.104 0.000 0.266 182 S C 1.303 175.835 174.600 -0.113 0.000 1.354 182 S CA -0.215 57.924 58.200 -0.102 0.000 1.008 182 S CB 1.209 64.356 63.200 -0.089 0.000 0.898 182 S HN 0.749 nan 8.310 nan 0.000 0.555 183 S N 0.913 116.547 115.700 -0.109 0.000 2.382 183 S HA -0.194 4.214 4.470 -0.104 0.000 0.228 183 S C 1.410 175.929 174.600 -0.137 0.000 1.027 183 S CA 1.298 59.422 58.200 -0.128 0.000 0.991 183 S CB -0.857 62.280 63.200 -0.105 0.000 0.823 183 S HN 0.810 nan 8.310 nan 0.000 0.469 184 E N 1.402 121.538 120.200 -0.108 0.000 2.077 184 E HA -0.106 4.182 4.350 -0.104 0.000 0.193 184 E C 2.127 178.661 176.600 -0.109 0.000 0.989 184 E CA 1.387 57.728 56.400 -0.099 0.000 0.800 184 E CB -0.282 29.374 29.700 -0.074 0.000 0.746 184 E HN 0.674 nan 8.360 nan 0.000 0.452 185 E N 0.090 120.226 120.200 -0.107 0.000 2.106 185 E HA -0.114 4.173 4.350 -0.104 0.000 0.192 185 E C 1.850 178.358 176.600 -0.154 0.000 0.984 185 E CA 0.700 57.040 56.400 -0.101 0.000 0.806 185 E CB -0.009 29.646 29.700 -0.076 0.000 0.750 185 E HN 0.066 nan 8.360 nan 0.000 0.458 186 V N -0.257 119.516 119.914 -0.234 0.000 2.343 186 V HA -0.243 3.815 4.120 -0.104 0.000 0.247 186 V C 2.314 178.161 176.094 -0.412 0.000 1.051 186 V CA 1.540 63.565 62.300 -0.459 0.000 1.036 186 V CB -0.391 31.113 31.823 -0.530 0.000 0.654 186 V HN 0.193 nan 8.190 nan 0.000 0.451 187 V N -0.178 119.571 119.914 -0.275 0.000 2.343 187 V HA -0.290 3.767 4.120 -0.104 0.000 0.247 187 V C 2.499 178.499 176.094 -0.157 0.000 1.051 187 V CA 2.345 64.513 62.300 -0.220 0.000 1.036 187 V CB -0.561 31.157 31.823 -0.175 0.000 0.654 187 V HN 0.587 nan 8.190 nan 0.000 0.451 188 E N 0.115 120.244 120.200 -0.119 0.000 2.051 188 E HA -0.210 4.078 4.350 -0.104 0.000 0.192 188 E C 2.272 178.850 176.600 -0.036 0.000 0.991 188 E CA 1.390 57.751 56.400 -0.065 0.000 0.799 188 E CB -0.161 29.510 29.700 -0.049 0.000 0.748 188 E HN 0.537 nan 8.360 nan 0.000 0.449 189 E N -0.128 120.042 120.200 -0.050 0.000 2.085 189 E HA -0.203 4.085 4.350 -0.104 0.000 0.194 189 E C 2.143 178.774 176.600 0.051 0.000 0.994 189 E CA 1.291 57.709 56.400 0.030 0.000 0.801 189 E CB -0.284 29.451 29.700 0.058 0.000 0.743 189 E HN 0.467 nan 8.360 nan 0.000 0.453 190 M N -0.434 119.129 119.600 -0.062 0.000 2.296 190 M HA -0.061 4.357 4.480 -0.104 0.000 0.265 190 M C 2.328 178.626 176.300 -0.003 0.000 1.064 190 M CA 1.066 56.349 55.300 -0.028 0.000 1.109 190 M CB -0.149 32.374 32.600 -0.129 0.000 1.396 190 M HN 0.062 nan 8.290 nan 0.000 0.430 191 M N -1.454 118.131 119.600 -0.025 0.000 2.349 191 M HA -0.100 4.318 4.480 -0.104 0.000 0.266 191 M C 1.755 178.073 176.300 0.030 0.000 1.076 191 M CA 1.120 56.415 55.300 -0.007 0.000 1.126 191 M CB 0.200 32.784 32.600 -0.027 0.000 1.392 191 M HN 0.139 nan 8.290 nan 0.000 0.440 192 S N -2.045 113.689 115.700 0.057 0.000 3.039 192 S HA 0.055 4.463 4.470 -0.104 0.000 0.251 192 S C 0.498 175.165 174.600 0.112 0.000 1.064 192 S CA -0.348 57.896 58.200 0.073 0.000 0.822 192 S CB -0.056 63.184 63.200 0.067 0.000 0.802 192 S HN 0.447 nan 8.310 nan 0.000 0.519 193 H N 0.000 119.105 119.070 0.058 0.000 2.539 193 H HA 0.000 4.493 4.556 -0.104 0.000 0.296 193 H CA 0.000 56.101 56.048 0.088 0.000 1.023 193 H CB 0.000 29.848 29.762 0.143 0.000 1.292 193 H HN 0.000 nan 8.280 nan 0.000 0.496