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 1kyt_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXIRLAAIDV DGNLTDRDRL ISTKAIESIR SAEKKGLTVS LLSGNVIPVV DATA SEQUENCE YALKIFLGIN GPVFGENGGI XFDNDGSIKK FFSNEGTNKF LEEXSKRTSX DATA SEQUENCE RSILTNRWRE ASTGFDIDPE DVDYVRKEAE SRGFVIFYSG YSWHLXNRGE DATA SEQUENCE DKAFAVNKLK EXYSLEYDEI LVIGDSNNDX PXFQLPVRKA CPANATDNIK DATA SEQUENCE AVSDFVSDYS YGEEIGQIFK HFEL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.328 175.328 -0.000 0.000 0.993 0 H CA 0.000 56.050 56.048 0.004 0.000 1.023 0 H CB 0.000 29.762 29.762 0.000 0.000 1.292 3 R N 3.144 123.576 120.500 -0.113 0.000 2.287 3 R HA 0.439 4.789 4.340 0.018 0.000 0.197 3 R C -0.055 176.135 176.300 -0.182 0.000 0.900 3 R CA 0.128 56.153 56.100 -0.126 0.000 1.052 3 R CB 1.799 32.034 30.300 -0.108 0.000 1.117 3 R HN 0.489 nan 8.270 nan 0.000 0.568 4 L N 0.279 121.388 121.223 -0.190 0.000 2.422 4 L HA 0.678 5.028 4.340 0.018 0.000 0.264 4 L C -1.838 174.948 176.870 -0.139 0.000 0.984 4 L CA -0.770 53.943 54.840 -0.213 0.000 0.819 4 L CB 2.202 44.079 42.059 -0.304 0.000 1.330 4 L HN -0.056 nan 8.230 nan 0.000 0.410 5 A N 3.542 126.309 122.820 -0.089 0.000 2.330 5 A HA 0.870 5.201 4.320 0.018 0.000 0.313 5 A C -0.832 176.771 177.584 0.032 0.000 1.124 5 A CA -0.247 51.789 52.037 -0.001 0.000 0.774 5 A CB 1.516 20.589 19.000 0.122 0.000 1.198 5 A HN 0.863 nan 8.150 nan 0.000 0.465 6 A N 3.318 126.152 122.820 0.025 0.000 2.258 6 A HA 0.707 5.037 4.320 0.018 0.000 0.316 6 A C -0.484 177.145 177.584 0.075 0.000 1.279 6 A CA -0.291 51.778 52.037 0.053 0.000 0.876 6 A CB -0.052 18.955 19.000 0.012 0.000 1.170 6 A HN 0.734 nan 8.150 nan 0.000 0.520 7 I N 1.822 122.460 120.570 0.113 0.000 2.441 7 I HA 0.234 4.415 4.170 0.018 0.000 0.295 7 I C -0.565 175.621 176.117 0.116 0.000 0.994 7 I CA -0.810 60.559 61.300 0.116 0.000 1.144 7 I CB 2.058 40.134 38.000 0.127 0.000 1.314 7 I HN 0.646 nan 8.210 nan 0.000 0.445 8 D N 5.455 125.919 120.400 0.108 0.000 2.338 8 D HA 0.128 4.779 4.640 0.018 0.000 0.255 8 D C 0.762 177.116 176.300 0.090 0.000 1.237 8 D CA -0.114 53.944 54.000 0.096 0.000 0.883 8 D CB 1.448 42.299 40.800 0.085 0.000 1.087 8 D HN 0.266 nan 8.370 nan 0.000 0.485 9 V N 4.059 124.034 119.914 0.101 0.000 2.220 9 V HA -0.274 3.856 4.120 0.018 0.000 0.246 9 V C 1.628 177.774 176.094 0.086 0.000 1.049 9 V CA 2.331 64.691 62.300 0.099 0.000 1.003 9 V CB -0.639 31.253 31.823 0.115 0.000 0.634 9 V HN 0.610 nan 8.190 nan 0.000 0.444 10 D N 0.406 120.856 120.400 0.083 0.000 2.178 10 D HA -0.067 4.584 4.640 0.018 0.000 0.202 10 D C 2.085 178.411 176.300 0.042 0.000 0.974 10 D CA 1.276 55.314 54.000 0.064 0.000 0.841 10 D CB -0.390 40.442 40.800 0.054 0.000 0.953 10 D HN 0.485 nan 8.370 nan 0.000 0.478 11 G N -0.267 108.554 108.800 0.035 0.000 2.430 11 G HA2 -0.139 3.832 3.960 0.018 0.000 0.216 11 G HA3 -0.139 3.832 3.960 0.018 0.000 0.216 11 G C 1.399 176.298 174.900 -0.000 0.000 1.146 11 G CA 0.273 45.378 45.100 0.008 0.000 0.793 11 G HN 0.167 nan 8.290 nan 0.000 0.537 12 N N -0.509 118.207 118.700 0.026 0.000 2.193 12 N HA 0.171 4.921 4.740 0.018 0.000 0.210 12 N C 1.303 176.836 175.510 0.038 0.000 1.215 12 N CA -0.044 53.018 53.050 0.019 0.000 0.901 12 N CB 0.775 39.278 38.487 0.027 0.000 1.060 12 N HN 0.209 nan 8.380 nan 0.000 0.508 13 L N 1.187 122.446 121.223 0.059 0.000 2.667 13 L HA 0.172 4.523 4.340 0.018 0.000 0.232 13 L C 0.583 177.502 176.870 0.082 0.000 1.138 13 L CA 0.235 55.115 54.840 0.067 0.000 0.921 13 L CB 0.123 42.226 42.059 0.074 0.000 1.180 13 L HN 0.053 nan 8.230 nan 0.000 0.487 14 T N -3.980 110.635 114.554 0.102 0.000 2.942 14 T HA 0.511 4.872 4.350 0.018 0.000 0.289 14 T C -0.455 174.361 174.700 0.194 0.000 1.044 14 T CA -0.894 61.276 62.100 0.117 0.000 1.023 14 T CB 2.452 71.380 68.868 0.099 0.000 1.123 14 T HN 0.051 nan 8.240 nan 0.000 0.512 15 D N -0.036 120.437 120.400 0.122 0.000 2.539 15 D HA 0.329 4.980 4.640 0.018 0.000 0.280 15 D C 1.372 177.614 176.300 -0.096 0.000 1.208 15 D CA -0.993 53.030 54.000 0.039 0.000 1.088 15 D CB 0.543 41.291 40.800 -0.087 0.000 1.149 15 D HN 0.543 nan 8.370 nan 0.000 0.596 16 R N -0.799 119.351 120.500 -0.582 0.000 2.127 16 R HA -0.071 4.279 4.340 0.018 0.000 0.238 16 R C 0.334 176.549 176.300 -0.141 0.000 1.134 16 R CA 1.372 57.209 56.100 -0.439 0.000 0.975 16 R CB -0.290 29.689 30.300 -0.535 0.000 0.865 16 R HN 0.498 nan 8.270 nan 0.000 0.447 17 D N 0.153 120.484 120.400 -0.115 0.000 2.336 17 D HA 0.077 4.727 4.640 0.018 0.000 0.228 17 D C 0.165 176.459 176.300 -0.011 0.000 1.120 17 D CA 0.020 53.991 54.000 -0.049 0.000 0.839 17 D CB 0.328 41.102 40.800 -0.043 0.000 0.932 17 D HN 0.121 nan 8.370 nan 0.000 0.509 18 R N -0.550 119.948 120.500 -0.003 0.000 3.989 18 R HA -0.167 4.184 4.340 0.018 0.000 0.377 18 R C -0.028 176.310 176.300 0.062 0.000 1.158 18 R CA 0.424 56.535 56.100 0.019 0.000 1.035 18 R CB -1.954 28.323 30.300 -0.038 0.000 1.557 18 R HN 0.273 nan 8.270 nan 0.000 0.551 19 L N 0.875 122.123 121.223 0.043 0.000 2.395 19 L HA 0.319 4.670 4.340 0.018 0.000 0.269 19 L C 0.976 177.876 176.870 0.050 0.000 1.133 19 L CA -0.859 54.009 54.840 0.046 0.000 0.812 19 L CB 0.440 42.511 42.059 0.020 0.000 1.125 19 L HN -0.063 nan 8.230 nan 0.000 0.452 20 I N 1.464 122.064 120.570 0.050 0.000 2.710 20 I HA -0.078 4.103 4.170 0.018 0.000 0.286 20 I C 0.700 176.842 176.117 0.041 0.000 1.181 20 I CA 0.865 62.196 61.300 0.051 0.000 1.430 20 I CB 1.143 39.170 38.000 0.045 0.000 1.367 20 I HN 0.597 nan 8.210 nan 0.000 0.577 21 S N 4.395 120.125 115.700 0.050 0.000 2.474 21 S HA 0.145 4.626 4.470 0.018 0.000 0.276 21 S C 1.383 176.003 174.600 0.034 0.000 1.227 21 S CA 0.040 58.266 58.200 0.043 0.000 1.050 21 S CB 0.492 63.726 63.200 0.056 0.000 0.939 21 S HN 0.830 nan 8.310 nan 0.000 0.490 22 T N 3.317 117.885 114.554 0.024 0.000 2.904 22 T HA 0.009 4.370 4.350 0.018 0.000 0.267 22 T C 1.483 176.197 174.700 0.023 0.000 1.059 22 T CA 0.695 62.809 62.100 0.022 0.000 1.137 22 T CB -0.236 68.640 68.868 0.013 0.000 0.879 22 T HN 0.691 nan 8.240 nan 0.000 0.467 23 K N 1.397 121.806 120.400 0.015 0.000 2.057 23 K HA 0.163 4.494 4.320 0.018 0.000 0.206 23 K C 2.812 179.424 176.600 0.019 0.000 1.050 23 K CA 1.128 57.419 56.287 0.007 0.000 0.935 23 K CB -0.448 32.042 32.500 -0.018 0.000 0.715 23 K HN 0.441 nan 8.250 nan 0.000 0.439 24 A N 1.651 124.485 122.820 0.023 0.000 1.902 24 A HA -0.159 4.171 4.320 0.018 0.000 0.217 24 A C 2.125 179.751 177.584 0.070 0.000 1.181 24 A CA 1.328 53.385 52.037 0.033 0.000 0.623 24 A CB -0.635 18.384 19.000 0.033 0.000 0.818 24 A HN 0.176 nan 8.150 nan 0.000 0.443 25 I N -0.357 120.250 120.570 0.063 0.000 2.179 25 I HA -0.229 3.951 4.170 0.018 0.000 0.242 25 I C 2.395 178.557 176.117 0.075 0.000 1.088 25 I CA 1.360 62.702 61.300 0.070 0.000 1.357 25 I CB -0.452 37.580 38.000 0.054 0.000 1.051 25 I HN 0.275 nan 8.210 nan 0.000 0.409 26 E N 0.715 120.952 120.200 0.061 0.000 2.153 26 E HA -0.133 4.228 4.350 0.018 0.000 0.194 26 E C 2.391 179.044 176.600 0.088 0.000 0.988 26 E CA 1.154 57.590 56.400 0.059 0.000 0.811 26 E CB -0.253 29.471 29.700 0.040 0.000 0.746 26 E HN 0.398 nan 8.360 nan 0.000 0.466 27 S N 0.913 116.683 115.700 0.118 0.000 2.368 27 S HA -0.062 4.419 4.470 0.018 0.000 0.224 27 S C 2.143 176.929 174.600 0.311 0.000 1.029 27 S CA 0.637 58.964 58.200 0.212 0.000 0.988 27 S CB -0.150 63.167 63.200 0.194 0.000 0.838 27 S HN 0.196 nan 8.310 nan 0.000 0.462 28 I N 1.324 122.065 120.570 0.285 0.000 2.179 28 I HA -0.217 3.964 4.170 0.018 0.000 0.242 28 I C 2.680 178.853 176.117 0.093 0.000 1.088 28 I CA 1.259 62.714 61.300 0.258 0.000 1.357 28 I CB -0.271 37.853 38.000 0.207 0.000 1.051 28 I HN 0.190 nan 8.210 nan 0.000 0.409 29 R N 0.175 120.721 120.500 0.076 0.000 2.073 29 R HA -0.130 4.221 4.340 0.018 0.000 0.234 29 R C 2.498 178.807 176.300 0.015 0.000 1.134 29 R CA 1.751 57.873 56.100 0.036 0.000 0.952 29 R CB -0.492 29.830 30.300 0.037 0.000 0.850 29 R HN 0.253 nan 8.270 nan 0.000 0.433 30 S N 0.677 116.397 115.700 0.032 0.000 2.370 30 S HA -0.162 4.318 4.470 0.018 0.000 0.226 30 S C 2.067 176.650 174.600 -0.028 0.000 1.033 30 S CA 1.347 59.556 58.200 0.015 0.000 1.011 30 S CB -0.183 63.042 63.200 0.042 0.000 0.852 30 S HN 0.502 nan 8.310 nan 0.000 0.457 31 A N 1.389 124.166 122.820 -0.071 0.000 1.898 31 A HA -0.088 4.243 4.320 0.018 0.000 0.216 31 A C 1.968 179.440 177.584 -0.186 0.000 1.181 31 A CA 1.260 53.163 52.037 -0.222 0.000 0.620 31 A CB -0.484 18.140 19.000 -0.626 0.000 0.819 31 A HN 0.533 nan 8.150 nan 0.000 0.442 32 E N 0.078 120.200 120.200 -0.130 0.000 2.110 32 E HA -0.181 4.179 4.350 0.018 0.000 0.193 32 E C 1.866 178.428 176.600 -0.064 0.000 0.988 32 E CA 1.249 57.593 56.400 -0.093 0.000 0.804 32 E CB -0.151 29.519 29.700 -0.050 0.000 0.745 32 E HN 0.582 nan 8.360 nan 0.000 0.458 33 K N 0.792 121.164 120.400 -0.047 0.000 2.209 33 K HA -0.111 4.219 4.320 0.018 0.000 0.204 33 K C 1.434 178.011 176.600 -0.038 0.000 1.048 33 K CA 0.868 57.136 56.287 -0.032 0.000 0.940 33 K CB 0.017 32.505 32.500 -0.019 0.000 0.729 33 K HN -0.005 nan 8.250 nan 0.000 0.451 34 K N -0.365 120.001 120.400 -0.056 0.000 2.437 34 K HA 0.080 4.411 4.320 0.018 0.000 0.198 34 K C 0.680 177.243 176.600 -0.062 0.000 1.024 34 K CA 0.398 56.652 56.287 -0.055 0.000 1.148 34 K CB 0.916 33.380 32.500 -0.059 0.000 0.860 34 K HN 0.344 nan 8.250 nan 0.000 0.515 35 G N 1.341 110.101 108.800 -0.065 0.000 2.218 35 G HA2 -0.223 3.748 3.960 0.018 0.000 0.216 35 G HA3 -0.223 3.748 3.960 0.018 0.000 0.216 35 G C -0.173 174.673 174.900 -0.090 0.000 0.994 35 G CA -0.395 44.667 45.100 -0.063 0.000 0.637 35 G HN 0.225 nan 8.290 nan 0.000 0.505 36 L N 2.766 123.910 121.223 -0.132 0.000 2.416 36 L HA 0.688 5.039 4.340 0.018 0.000 0.272 36 L C 0.395 177.172 176.870 -0.154 0.000 1.161 36 L CA 0.388 55.123 54.840 -0.174 0.000 0.845 36 L CB 0.986 42.877 42.059 -0.280 0.000 1.119 36 L HN 0.098 nan 8.230 nan 0.000 0.464 37 T N 4.762 119.212 114.554 -0.173 0.000 2.799 37 T HA 0.548 4.908 4.350 0.018 0.000 0.286 37 T C -0.505 174.107 174.700 -0.148 0.000 0.973 37 T CA -0.348 61.647 62.100 -0.175 0.000 1.035 37 T CB 1.074 69.740 68.868 -0.335 0.000 0.932 37 T HN 0.408 nan 8.240 nan 0.000 0.469 38 V N 2.858 122.732 119.914 -0.067 0.000 2.555 38 V HA 0.701 4.831 4.120 0.018 0.000 0.302 38 V C -0.012 176.113 176.094 0.052 0.000 1.038 38 V CA -0.694 61.607 62.300 0.001 0.000 0.887 38 V CB 2.030 33.880 31.823 0.045 0.000 0.991 38 V HN 0.866 nan 8.190 nan 0.000 0.434 39 S N 4.864 120.619 115.700 0.093 0.000 2.532 39 S HA 0.753 5.233 4.470 0.018 0.000 0.299 39 S C -1.068 173.649 174.600 0.196 0.000 1.105 39 S CA -0.596 57.708 58.200 0.174 0.000 1.018 39 S CB 0.891 64.237 63.200 0.244 0.000 1.021 39 S HN 0.563 nan 8.310 nan 0.000 0.483 40 L N 4.315 125.670 121.223 0.220 0.000 2.325 40 L HA 0.643 4.994 4.340 0.018 0.000 0.278 40 L C -1.268 175.773 176.870 0.285 0.000 1.023 40 L CA -0.948 54.016 54.840 0.207 0.000 0.811 40 L CB 1.430 43.585 42.059 0.160 0.000 1.249 40 L HN 0.502 nan 8.230 nan 0.000 0.431 41 L N 2.329 123.690 121.223 0.230 0.000 2.386 41 L HA 0.677 5.028 4.340 0.018 0.000 0.271 41 L C -0.199 176.777 176.870 0.176 0.000 0.993 41 L CA 0.042 55.025 54.840 0.239 0.000 0.819 41 L CB 1.992 44.137 42.059 0.143 0.000 1.294 41 L HN 0.600 nan 8.230 nan 0.000 0.414 42 S N 0.299 116.110 115.700 0.184 0.000 2.596 42 S HA 0.671 5.151 4.470 0.018 0.000 0.270 42 S C 0.504 175.171 174.600 0.111 0.000 1.155 42 S CA 0.061 58.343 58.200 0.138 0.000 0.827 42 S CB 1.538 64.829 63.200 0.151 0.000 1.130 42 S HN 0.767 nan 8.310 nan 0.000 0.467 43 G N 1.522 110.355 108.800 0.056 0.000 2.939 43 G HA2 0.118 4.089 3.960 0.018 0.000 0.210 43 G HA3 0.118 4.089 3.960 0.018 0.000 0.210 43 G C 0.544 175.561 174.900 0.194 0.000 1.160 43 G CA -0.140 44.935 45.100 -0.042 0.000 0.770 43 G HN 0.564 nan 8.290 nan 0.000 0.543 44 N N 0.532 119.350 118.700 0.197 0.000 2.347 44 N HA 0.198 4.949 4.740 0.018 0.000 0.253 44 N C 0.753 176.374 175.510 0.185 0.000 1.274 44 N CA -0.243 52.927 53.050 0.200 0.000 0.941 44 N CB 1.461 40.050 38.487 0.171 0.000 1.200 44 N HN 0.045 nan 8.380 nan 0.000 0.514 45 V N 0.292 120.316 119.914 0.184 0.000 3.051 45 V HA 0.087 4.218 4.120 0.018 0.000 0.306 45 V C 1.973 178.151 176.094 0.139 0.000 1.083 45 V CA -0.477 61.936 62.300 0.188 0.000 1.104 45 V CB 0.402 32.388 31.823 0.271 0.000 1.027 45 V HN 0.623 nan 8.190 nan 0.000 0.483 46 I N 3.959 124.610 120.570 0.136 0.000 2.264 46 I HA -0.023 4.157 4.170 0.018 0.000 0.248 46 I C -0.293 175.859 176.117 0.058 0.000 1.111 46 I CA 1.626 62.995 61.300 0.115 0.000 1.382 46 I CB -0.988 37.085 38.000 0.123 0.000 1.060 46 I HN 0.754 nan 8.210 nan 0.000 0.418 47 P HA -0.088 nan 4.420 nan 0.000 0.221 47 P C 2.052 179.338 177.300 -0.023 0.000 1.150 47 P CA 1.221 64.269 63.100 -0.087 0.000 0.800 47 P CB -0.004 31.508 31.700 -0.313 0.000 0.787 48 V N 0.319 120.212 119.914 -0.036 0.000 2.323 48 V HA -0.136 3.995 4.120 0.018 0.000 0.244 48 V C 2.717 178.833 176.094 0.037 0.000 1.041 48 V CA 1.520 63.815 62.300 -0.010 0.000 1.025 48 V CB -1.032 30.798 31.823 0.011 0.000 0.656 48 V HN -0.023 nan 8.190 nan 0.000 0.451 49 V N -0.843 119.112 119.914 0.070 0.000 2.667 49 V HA -0.226 3.904 4.120 0.018 0.000 0.252 49 V C 2.185 178.287 176.094 0.015 0.000 1.065 49 V CA 1.919 64.262 62.300 0.073 0.000 1.083 49 V CB -0.442 31.455 31.823 0.123 0.000 0.692 49 V HN 0.739 nan 8.190 nan 0.000 0.468 50 Y N 1.460 121.664 120.300 -0.161 0.000 2.181 50 Y HA -0.133 4.428 4.550 0.018 0.000 0.288 50 Y C 2.280 178.019 175.900 -0.269 0.000 1.146 50 Y CA 1.863 59.737 58.100 -0.376 0.000 1.164 50 Y CB -0.707 37.461 38.460 -0.486 0.000 0.982 50 Y HN 0.239 nan 8.280 nan 0.000 0.515 51 A N 0.646 123.340 122.820 -0.210 0.000 1.933 51 A HA -0.146 4.185 4.320 0.018 0.000 0.218 51 A C 2.289 179.853 177.584 -0.033 0.000 1.175 51 A CA 1.870 53.827 52.037 -0.133 0.000 0.628 51 A CB -1.121 17.924 19.000 0.076 0.000 0.814 51 A HN 0.577 nan 8.150 nan 0.000 0.444 52 L N -0.787 120.419 121.223 -0.029 0.000 2.093 52 L HA -0.167 4.184 4.340 0.018 0.000 0.208 52 L C 2.587 179.428 176.870 -0.049 0.000 1.085 52 L CA 1.769 56.620 54.840 0.018 0.000 0.755 52 L CB -0.454 41.629 42.059 0.040 0.000 0.904 52 L HN 0.487 nan 8.230 nan 0.000 0.435 53 K N 1.374 121.684 120.400 -0.150 0.000 2.009 53 K HA -0.216 4.115 4.320 0.018 0.000 0.210 53 K C 2.140 178.595 176.600 -0.240 0.000 1.049 53 K CA 2.013 58.198 56.287 -0.170 0.000 0.929 53 K CB -0.183 32.189 32.500 -0.213 0.000 0.714 53 K HN 0.439 nan 8.250 nan 0.000 0.440 54 I N -2.449 117.845 120.570 -0.461 0.000 2.353 54 I HA -0.094 4.086 4.170 0.018 0.000 0.248 54 I C 1.501 177.334 176.117 -0.473 0.000 1.119 54 I CA 1.040 62.017 61.300 -0.539 0.000 1.417 54 I CB -0.396 37.088 38.000 -0.859 0.000 1.078 54 I HN -0.035 nan 8.210 nan 0.000 0.421 55 F N 1.470 121.310 119.950 -0.183 0.000 2.270 55 F HA 0.180 4.718 4.527 0.018 0.000 0.295 55 F C 2.248 178.006 175.800 -0.070 0.000 1.087 55 F CA 1.012 58.944 58.000 -0.112 0.000 1.365 55 F CB -0.372 38.566 39.000 -0.104 0.000 1.056 55 F HN -0.059 nan 8.300 nan 0.000 0.506 56 L N -0.973 120.311 121.223 0.103 0.000 2.179 56 L HA 0.186 4.537 4.340 0.018 0.000 0.208 56 L C 1.256 178.146 176.870 0.032 0.000 1.096 56 L CA 0.939 55.820 54.840 0.068 0.000 0.779 56 L CB -0.895 41.201 42.059 0.062 0.000 0.922 56 L HN 0.327 nan 8.230 nan 0.000 0.443 57 G N 1.404 110.200 108.800 -0.007 0.000 2.467 57 G HA2 -0.166 3.805 3.960 0.018 0.000 0.242 57 G HA3 -0.166 3.805 3.960 0.018 0.000 0.242 57 G C -0.296 174.604 174.900 0.000 0.000 1.127 57 G CA -0.679 44.410 45.100 -0.018 0.000 0.924 57 G HN 0.031 nan 8.290 nan 0.000 0.499 58 I N 1.419 121.989 120.570 -0.001 0.000 2.371 58 I HA 0.203 4.383 4.170 0.018 0.000 0.290 58 I C 1.241 177.379 176.117 0.034 0.000 1.028 58 I CA -0.948 60.369 61.300 0.028 0.000 1.345 58 I CB 1.136 39.161 38.000 0.043 0.000 1.407 58 I HN 0.439 nan 8.210 nan 0.000 0.501 59 N N 3.674 122.398 118.700 0.039 0.000 2.336 59 N HA 0.054 4.805 4.740 0.018 0.000 0.189 59 N C 0.535 176.101 175.510 0.094 0.000 1.113 59 N CA -0.080 53.001 53.050 0.052 0.000 0.858 59 N CB 0.251 38.757 38.487 0.031 0.000 0.970 59 N HN 0.568 nan 8.380 nan 0.000 0.471 60 G N -0.237 108.624 108.800 0.101 0.000 0.000 60 G HA2 0.612 4.583 3.960 0.018 0.000 0.000 60 G HA3 0.612 4.583 3.960 0.018 0.000 0.000 60 G C -2.964 172.040 174.900 0.174 0.000 0.000 60 G CA -1.719 43.478 45.100 0.162 0.000 0.000 60 G HN 0.003 nan 8.290 nan 0.000 0.000 61 P HA 0.344 nan 4.420 nan 0.000 0.272 61 P C -0.318 177.022 177.300 0.067 0.000 1.230 61 P CA -0.335 62.821 63.100 0.093 0.000 0.788 61 P CB 1.252 32.945 31.700 -0.011 0.000 0.949 62 V N -1.748 118.174 119.914 0.013 0.000 2.823 62 V HA 0.681 4.812 4.120 0.018 0.000 0.312 62 V C -1.038 175.031 176.094 -0.042 0.000 1.072 62 V CA -0.837 61.515 62.300 0.088 0.000 0.937 62 V CB 1.545 33.449 31.823 0.134 0.000 1.013 62 V HN 0.214 nan 8.190 nan 0.000 0.430 63 F N 1.407 121.483 119.950 0.211 0.000 2.522 63 F HA 0.939 5.477 4.527 0.018 0.000 0.324 63 F C 0.872 176.786 175.800 0.190 0.000 1.077 63 F CA -0.039 58.099 58.000 0.229 0.000 0.944 63 F CB 2.398 41.543 39.000 0.242 0.000 1.175 63 F HN 0.956 nan 8.300 nan 0.000 0.468 64 G N -0.413 108.613 108.800 0.376 0.000 2.816 64 G HA2 0.507 4.478 3.960 0.018 0.000 0.288 64 G HA3 0.507 4.478 3.960 0.018 0.000 0.288 64 G C -0.666 174.387 174.900 0.254 0.000 1.334 64 G CA -0.850 44.409 45.100 0.265 0.000 0.978 64 G HN 0.695 nan 8.290 nan 0.000 0.493 65 E N 0.315 120.629 120.200 0.191 0.000 2.328 65 E HA -0.247 4.114 4.350 0.018 0.000 0.233 65 E C 0.071 176.744 176.600 0.122 0.000 1.219 65 E CA 0.506 56.999 56.400 0.156 0.000 0.717 65 E CB -0.968 28.833 29.700 0.168 0.000 1.210 65 E HN 0.605 nan 8.360 nan 0.000 0.381 66 N N -2.095 116.666 118.700 0.102 0.000 2.708 66 N HA -0.276 4.474 4.740 0.018 0.000 0.251 66 N C 0.767 176.353 175.510 0.127 0.000 1.123 66 N CA 1.721 54.830 53.050 0.098 0.000 0.739 66 N CB -1.293 37.267 38.487 0.122 0.000 1.113 66 N HN 0.850 nan 8.380 nan 0.000 0.561 67 G N -2.261 106.681 108.800 0.237 0.000 2.192 67 G HA2 -0.178 3.793 3.960 0.018 0.000 0.193 67 G HA3 -0.178 3.793 3.960 0.018 0.000 0.193 67 G C 0.909 176.143 174.900 0.556 0.000 0.999 67 G CA 0.512 45.800 45.100 0.314 0.000 0.659 67 G HN 0.691 nan 8.290 nan 0.000 0.503 68 G N -0.366 108.673 108.800 0.397 0.000 2.572 68 G HA2 0.470 4.440 3.960 0.018 0.000 0.216 68 G HA3 0.470 4.440 3.960 0.018 0.000 0.216 68 G C 0.667 175.883 174.900 0.527 0.000 1.133 68 G CA 1.240 46.621 45.100 0.469 0.000 0.791 68 G HN 0.924 nan 8.290 nan 0.000 0.538 72 D N 2.921 123.035 120.400 -0.477 0.000 2.398 72 D HA 0.199 4.850 4.640 0.018 0.000 0.247 72 D C 0.678 176.842 176.300 -0.228 0.000 1.227 72 D CA -0.001 53.817 54.000 -0.304 0.000 0.980 72 D CB 0.923 41.550 40.800 -0.287 0.000 1.106 72 D HN 0.619 nan 8.370 nan 0.000 0.493 73 N N 0.407 119.048 118.700 -0.098 0.000 2.494 73 N HA -0.102 4.649 4.740 0.018 0.000 0.182 73 N C 0.483 175.959 175.510 -0.057 0.000 1.076 73 N CA 0.485 53.523 53.050 -0.019 0.000 0.908 73 N CB 0.235 38.718 38.487 -0.008 0.000 0.967 73 N HN 0.450 nan 8.380 nan 0.000 0.449 74 D N -0.834 119.485 120.400 -0.134 0.000 2.368 74 D HA 0.130 4.780 4.640 0.018 0.000 0.218 74 D C 1.085 177.279 176.300 -0.176 0.000 1.112 74 D CA -0.121 53.806 54.000 -0.121 0.000 0.834 74 D CB -0.257 40.474 40.800 -0.115 0.000 0.953 74 D HN 0.116 nan 8.370 nan 0.000 0.505 75 G N 0.414 109.031 108.800 -0.304 0.000 2.155 75 G HA2 -0.277 3.694 3.960 0.018 0.000 0.257 75 G HA3 -0.277 3.694 3.960 0.018 0.000 0.257 75 G C 0.336 174.888 174.900 -0.580 0.000 0.983 75 G CA 0.626 45.479 45.100 -0.412 0.000 0.676 75 G HN 0.850 nan 8.290 nan 0.000 0.528 76 S N -0.950 114.399 115.700 -0.585 0.000 2.681 76 S HA 0.846 5.327 4.470 0.018 0.000 0.299 76 S C -0.113 174.201 174.600 -0.477 0.000 1.113 76 S CA -0.991 56.965 58.200 -0.407 0.000 1.013 76 S CB 2.462 65.518 63.200 -0.239 0.000 1.076 76 S HN 0.569 nan 8.310 nan 0.000 0.534 77 I N 1.024 121.438 120.570 -0.260 0.000 2.433 77 I HA 0.471 4.652 4.170 0.018 0.000 0.292 77 I C -0.411 175.608 176.117 -0.163 0.000 1.001 77 I CA -0.587 60.612 61.300 -0.169 0.000 1.119 77 I CB 1.910 39.873 38.000 -0.061 0.000 1.289 77 I HN 0.606 nan 8.210 nan 0.000 0.438 78 K N 6.386 126.665 120.400 -0.202 0.000 2.443 78 K HA 0.493 4.824 4.320 0.018 0.000 0.252 78 K C -1.148 175.083 176.600 -0.615 0.000 0.933 78 K CA -0.973 55.112 56.287 -0.337 0.000 0.792 78 K CB 2.780 35.114 32.500 -0.276 0.000 1.185 78 K HN 0.512 nan 8.250 nan 0.000 0.425 79 K N 1.250 121.291 120.400 -0.599 0.000 2.267 79 K HA 0.446 4.776 4.320 0.018 0.000 0.246 79 K C -0.735 175.435 176.600 -0.716 0.000 0.954 79 K CA -0.725 55.223 56.287 -0.564 0.000 0.824 79 K CB 0.895 33.301 32.500 -0.157 0.000 1.167 79 K HN 0.362 nan 8.250 nan 0.000 0.431 80 F N 0.248 120.286 119.950 0.147 0.000 2.706 80 F HA 0.413 4.950 4.527 0.017 0.000 0.313 80 F C -0.640 174.841 175.800 -0.532 0.000 1.096 80 F CA -0.577 57.367 58.000 -0.093 0.000 1.219 80 F CB 0.421 39.450 39.000 0.049 0.000 1.051 80 F HN 0.315 nan 8.300 nan 0.000 0.568 81 F N -1.355 118.642 119.950 0.079 0.000 2.645 81 F HA 0.524 5.062 4.527 0.017 0.000 0.310 81 F C 0.057 175.876 175.800 0.032 0.000 1.102 81 F CA -1.312 56.715 58.000 0.045 0.000 0.952 81 F CB 1.557 40.569 39.000 0.020 0.000 1.326 81 F HN -0.411 nan 8.300 nan 0.000 0.456 82 S N 0.435 116.271 115.700 0.226 0.000 2.578 82 S HA 0.380 4.860 4.470 0.018 0.000 0.301 82 S C 0.193 174.861 174.600 0.113 0.000 1.091 82 S CA -0.659 57.620 58.200 0.132 0.000 1.032 82 S CB 0.828 64.085 63.200 0.095 0.000 1.064 82 S HN 0.722 nan 8.310 nan 0.000 0.508 83 N N 1.885 120.626 118.700 0.068 0.000 2.230 83 N HA 0.001 4.751 4.740 0.018 0.000 0.202 83 N C 0.932 176.452 175.510 0.016 0.000 1.119 83 N CA 0.246 53.310 53.050 0.025 0.000 0.851 83 N CB -0.342 38.157 38.487 0.020 0.000 0.990 83 N HN 0.838 nan 8.380 nan 0.000 0.497 84 E N -0.059 120.168 120.200 0.045 0.000 2.118 84 E HA -0.132 4.229 4.350 0.018 0.000 0.195 84 E C 1.729 178.368 176.600 0.064 0.000 0.992 84 E CA 1.490 57.920 56.400 0.049 0.000 0.804 84 E CB -0.601 29.134 29.700 0.059 0.000 0.741 84 E HN 0.339 nan 8.360 nan 0.000 0.458 85 G N 1.460 110.321 108.800 0.100 0.000 2.395 85 G HA2 -0.237 3.733 3.960 0.018 0.000 0.214 85 G HA3 -0.237 3.733 3.960 0.018 0.000 0.214 85 G C 1.895 176.796 174.900 0.001 0.000 1.177 85 G CA 1.359 46.574 45.100 0.191 0.000 0.794 85 G HN 0.432 nan 8.290 nan 0.000 0.532 86 T N 0.002 114.360 114.554 -0.326 0.000 2.788 86 T HA -0.151 4.210 4.350 0.018 0.000 0.268 86 T C 2.148 176.747 174.700 -0.168 0.000 1.044 86 T CA 1.462 63.227 62.100 -0.558 0.000 1.139 86 T CB -0.345 68.196 68.868 -0.545 0.000 0.867 86 T HN 0.129 nan 8.240 nan 0.000 0.454 87 N N 1.513 120.167 118.700 -0.077 0.000 2.166 87 N HA -0.052 4.699 4.740 0.018 0.000 0.186 87 N C 1.759 177.269 175.510 0.000 0.000 1.019 87 N CA 1.291 54.324 53.050 -0.028 0.000 0.856 87 N CB -0.347 38.132 38.487 -0.014 0.000 0.993 87 N HN 0.636 nan 8.380 nan 0.000 0.426 88 K N -0.288 120.133 120.400 0.035 0.000 2.097 88 K HA -0.095 4.235 4.320 0.018 0.000 0.205 88 K C 1.967 178.611 176.600 0.073 0.000 1.050 88 K CA 0.658 56.978 56.287 0.055 0.000 0.938 88 K CB -0.226 32.328 32.500 0.090 0.000 0.718 88 K HN 0.071 nan 8.250 nan 0.000 0.442 89 F N 1.561 121.486 119.950 -0.041 0.000 2.134 89 F HA -0.194 4.339 4.527 0.011 0.000 0.299 89 F C 1.854 177.585 175.800 -0.114 0.000 1.097 89 F CA 1.059 59.033 58.000 -0.042 0.000 1.264 89 F CB -0.271 38.705 39.000 -0.040 0.000 1.001 89 F HN 0.071 nan 8.300 nan 0.000 0.479 90 L N 0.932 122.145 121.223 -0.017 0.000 2.017 90 L HA -0.178 4.173 4.340 0.018 0.000 0.208 90 L C 2.325 179.103 176.870 -0.154 0.000 1.073 90 L CA 2.323 57.082 54.840 -0.135 0.000 0.745 90 L CB -1.362 40.649 42.059 -0.080 0.000 0.894 90 L HN 0.396 nan 8.230 nan 0.000 0.432 91 E N -0.277 119.864 120.200 -0.097 0.000 2.070 91 E HA -0.205 4.156 4.350 0.018 0.000 0.197 91 E C 0.747 177.278 176.600 -0.115 0.000 1.004 91 E CA 1.101 57.452 56.400 -0.083 0.000 0.805 91 E CB -0.145 29.526 29.700 -0.048 0.000 0.744 91 E HN 0.688 nan 8.360 nan 0.000 0.451 95 K N 2.519 122.870 120.400 -0.083 0.000 2.305 95 K HA 0.186 4.517 4.320 0.018 0.000 0.199 95 K C 1.587 178.156 176.600 -0.051 0.000 1.047 95 K CA 1.091 57.342 56.287 -0.060 0.000 0.976 95 K CB -0.117 32.347 32.500 -0.060 0.000 0.765 95 K HN 0.833 nan 8.250 nan 0.000 0.474 96 R N -0.095 120.374 120.500 -0.053 0.000 2.616 96 R HA 0.147 4.498 4.340 0.018 0.000 0.427 96 R C -0.112 176.163 176.300 -0.041 0.000 1.030 96 R CA -0.180 55.894 56.100 -0.044 0.000 1.133 96 R CB 0.163 30.441 30.300 -0.038 0.000 1.444 96 R HN 0.018 nan 8.270 nan 0.000 0.578 97 T N -2.419 112.114 114.554 -0.036 0.000 2.731 97 T HA 0.434 4.794 4.350 0.018 0.000 0.300 97 T C -0.056 174.631 174.700 -0.022 0.000 1.283 97 T CA -0.342 61.745 62.100 -0.022 0.000 1.005 97 T CB 1.444 70.320 68.868 0.014 0.000 1.420 97 T HN 0.178 nan 8.240 nan 0.000 0.503 101 S N 1.282 117.016 115.700 0.056 0.000 2.593 101 S HA 0.610 5.091 4.470 0.018 0.000 0.269 101 S C 0.529 175.150 174.600 0.034 0.000 1.334 101 S CA -0.586 57.641 58.200 0.045 0.000 1.015 101 S CB 0.294 63.493 63.200 -0.001 0.000 0.912 101 S HN 0.399 nan 8.310 nan 0.000 0.541 102 I N 1.827 122.405 120.570 0.013 0.000 2.846 102 I HA 0.463 4.643 4.170 0.018 0.000 0.307 102 I C 1.020 177.098 176.117 -0.064 0.000 1.053 102 I CA -1.068 60.226 61.300 -0.010 0.000 1.050 102 I CB 1.193 39.191 38.000 -0.004 0.000 1.239 102 I HN 0.623 nan 8.210 nan 0.000 0.439 103 L N 3.091 124.264 121.223 -0.083 0.000 1.978 103 L HA -0.200 4.151 4.340 0.018 0.000 0.218 103 L C 2.567 179.271 176.870 -0.276 0.000 1.075 103 L CA 3.163 57.903 54.840 -0.166 0.000 0.767 103 L CB -0.843 41.139 42.059 -0.127 0.000 0.890 103 L HN 1.002 nan 8.230 nan 0.000 0.434 104 T N -3.270 111.189 114.554 -0.158 0.000 3.052 104 T HA -0.142 4.218 4.350 0.018 0.000 0.270 104 T C 1.646 176.291 174.700 -0.091 0.000 1.147 104 T CA 1.140 63.191 62.100 -0.082 0.000 1.089 104 T CB -0.890 68.055 68.868 0.127 0.000 0.875 104 T HN 0.373 nan 8.240 nan 0.000 0.541 105 N N 2.156 120.780 118.700 -0.127 0.000 2.381 105 N HA -0.056 4.694 4.740 0.018 0.000 0.182 105 N C 1.983 177.407 175.510 -0.143 0.000 1.025 105 N CA 0.944 53.945 53.050 -0.081 0.000 0.888 105 N CB -0.359 38.092 38.487 -0.059 0.000 0.965 105 N HN 0.770 nan 8.380 nan 0.000 0.438 106 R N -0.790 119.503 120.500 -0.346 0.000 2.241 106 R HA -0.043 4.308 4.340 0.018 0.000 0.224 106 R C 0.584 176.676 176.300 -0.348 0.000 1.101 106 R CA 0.877 56.715 56.100 -0.437 0.000 0.995 106 R CB -0.304 29.571 30.300 -0.707 0.000 0.870 106 R HN 0.258 nan 8.270 nan 0.000 0.463 107 W N 1.382 122.690 121.300 0.012 0.000 3.008 107 W HA 0.366 5.037 4.660 0.018 0.000 0.355 107 W C 0.163 176.698 176.519 0.027 0.000 1.095 107 W CA -0.937 56.418 57.345 0.016 0.000 1.738 107 W CB 0.034 29.505 29.460 0.017 0.000 1.091 107 W HN -0.067 nan 8.180 nan 0.000 0.574 108 R N 1.177 121.781 120.500 0.173 0.000 2.490 108 R HA 0.210 4.561 4.340 0.018 0.000 0.278 108 R C 0.709 177.070 176.300 0.101 0.000 1.069 108 R CA 0.337 56.517 56.100 0.134 0.000 1.080 108 R CB 1.199 31.556 30.300 0.094 0.000 1.030 108 R HN 0.106 nan 8.270 nan 0.000 0.491 109 E N 0.257 120.516 120.200 0.098 0.000 2.535 109 E HA 0.103 4.464 4.350 0.018 0.000 0.216 109 E C 0.335 176.982 176.600 0.078 0.000 0.845 109 E CA 0.178 56.623 56.400 0.076 0.000 1.306 109 E CB 1.146 30.886 29.700 0.067 0.000 1.291 109 E HN 0.636 nan 8.360 nan 0.000 0.635 110 A N 0.920 123.799 122.820 0.100 0.000 2.545 110 A HA 0.345 4.676 4.320 0.018 0.000 0.263 110 A C 0.454 178.092 177.584 0.091 0.000 1.202 110 A CA 0.256 52.370 52.037 0.128 0.000 0.959 110 A CB 0.443 19.556 19.000 0.189 0.000 1.124 110 A HN 0.139 nan 8.150 nan 0.000 0.543 111 S N -2.085 113.648 115.700 0.055 0.000 2.683 111 S HA 0.633 5.113 4.470 0.018 0.000 0.269 111 S C -0.925 173.683 174.600 0.013 0.000 1.165 111 S CA -0.344 57.860 58.200 0.007 0.000 0.840 111 S CB 1.065 64.282 63.200 0.029 0.000 1.169 111 S HN 0.212 nan 8.310 nan 0.000 0.490 112 T N 0.903 115.460 114.554 0.004 0.000 2.881 112 T HA 0.738 5.099 4.350 0.018 0.000 0.291 112 T C 0.192 174.964 174.700 0.121 0.000 0.990 112 T CA -0.300 61.821 62.100 0.035 0.000 0.976 112 T CB 1.282 70.142 68.868 -0.014 0.000 0.970 112 T HN 1.098 nan 8.240 nan 0.000 0.438 113 G N 2.040 110.887 108.800 0.077 0.000 2.476 113 G HA2 0.757 4.728 3.960 0.018 0.000 0.286 113 G HA3 0.757 4.728 3.960 0.018 0.000 0.286 113 G C -0.934 174.071 174.900 0.174 0.000 1.177 113 G CA -0.651 44.440 45.100 -0.016 0.000 0.870 113 G HN 0.713 nan 8.290 nan 0.000 0.528 114 F N -1.238 118.668 119.950 -0.074 0.000 2.741 114 F HA 0.570 5.110 4.527 0.021 0.000 0.311 114 F C -1.619 174.247 175.800 0.110 0.000 1.149 114 F CA -1.617 56.387 58.000 0.006 0.000 0.930 114 F CB 1.142 40.141 39.000 -0.002 0.000 1.312 114 F HN 0.321 nan 8.300 nan 0.000 0.450 115 D N 1.947 122.474 120.400 0.211 0.000 2.269 115 D HA 0.727 5.378 4.640 0.018 0.000 0.244 115 D C -0.994 175.439 176.300 0.222 0.000 0.992 115 D CA -0.087 54.025 54.000 0.186 0.000 0.894 115 D CB 2.737 43.629 40.800 0.153 0.000 1.248 115 D HN 0.856 nan 8.370 nan 0.000 0.468 116 I N 0.397 121.038 120.570 0.118 0.000 2.842 116 I HA 0.119 4.300 4.170 0.018 0.000 0.297 116 I C -1.463 174.671 176.117 0.030 0.000 1.380 116 I CA -0.757 60.571 61.300 0.046 0.000 1.018 116 I CB 2.242 40.219 38.000 -0.039 0.000 1.311 116 I HN 0.041 nan 8.210 nan 0.000 0.439 117 D N 8.146 128.563 120.400 0.028 0.000 2.389 117 D HA 0.183 4.834 4.640 0.018 0.000 0.247 117 D C -1.797 174.518 176.300 0.025 0.000 1.128 117 D CA -1.464 52.558 54.000 0.037 0.000 0.884 117 D CB 1.170 41.986 40.800 0.025 0.000 1.194 117 D HN 0.291 nan 8.370 nan 0.000 0.441 118 P HA -0.175 nan 4.420 nan 0.000 0.217 118 P C 0.672 177.998 177.300 0.044 0.000 1.148 118 P CA 1.286 64.430 63.100 0.073 0.000 0.834 118 P CB 0.293 32.044 31.700 0.086 0.000 0.783 119 E N -0.820 119.398 120.200 0.031 0.000 2.204 119 E HA -0.141 4.220 4.350 0.018 0.000 0.194 119 E C 1.254 177.869 176.600 0.025 0.000 0.989 119 E CA 1.033 57.447 56.400 0.024 0.000 0.824 119 E CB -0.668 29.039 29.700 0.012 0.000 0.756 119 E HN 0.328 nan 8.360 nan 0.000 0.477 120 D N -0.254 120.156 120.400 0.017 0.000 2.340 120 D HA 0.012 4.663 4.640 0.018 0.000 0.220 120 D C 1.566 177.889 176.300 0.039 0.000 1.039 120 D CA 0.127 54.152 54.000 0.041 0.000 0.866 120 D CB 0.364 41.183 40.800 0.033 0.000 0.913 120 D HN 0.028 nan 8.370 nan 0.000 0.523 121 V N 1.457 121.359 119.914 -0.020 0.000 2.287 121 V HA -0.246 3.884 4.120 0.018 0.000 0.248 121 V C 1.951 178.058 176.094 0.022 0.000 1.053 121 V CA 1.731 63.985 62.300 -0.078 0.000 1.027 121 V CB -0.279 31.489 31.823 -0.092 0.000 0.646 121 V HN 0.102 nan 8.190 nan 0.000 0.447 122 D N -1.103 119.341 120.400 0.073 0.000 2.104 122 D HA -0.217 4.434 4.640 0.018 0.000 0.194 122 D C 1.944 178.318 176.300 0.123 0.000 0.994 122 D CA 1.770 55.828 54.000 0.097 0.000 0.830 122 D CB -0.342 40.516 40.800 0.097 0.000 0.959 122 D HN 0.584 nan 8.370 nan 0.000 0.452 123 Y N 1.617 121.927 120.300 0.016 0.000 2.114 123 Y HA -0.192 4.359 4.550 0.003 0.000 0.284 123 Y C 2.267 178.194 175.900 0.044 0.000 1.143 123 Y CA 1.054 59.166 58.100 0.021 0.000 1.135 123 Y CB -0.485 37.975 38.460 0.000 0.000 0.980 123 Y HN -0.215 nan 8.280 nan 0.000 0.499 124 V N 1.167 121.070 119.914 -0.017 0.000 2.407 124 V HA -0.297 3.834 4.120 0.018 0.000 0.248 124 V C 2.554 178.653 176.094 0.007 0.000 1.055 124 V CA 2.231 64.495 62.300 -0.059 0.000 1.049 124 V CB -0.741 31.073 31.823 -0.015 0.000 0.662 124 V HN 0.387 nan 8.190 nan 0.000 0.455 125 R N 0.290 120.799 120.500 0.016 0.000 2.081 125 R HA -0.176 4.174 4.340 0.018 0.000 0.235 125 R C 2.337 178.643 176.300 0.010 0.000 1.131 125 R CA 1.647 57.774 56.100 0.046 0.000 0.960 125 R CB -0.150 30.202 30.300 0.087 0.000 0.856 125 R HN 0.465 nan 8.270 nan 0.000 0.436 126 K N -0.071 120.316 120.400 -0.022 0.000 2.057 126 K HA -0.107 4.224 4.320 0.018 0.000 0.206 126 K C 2.032 178.594 176.600 -0.064 0.000 1.050 126 K CA 1.227 57.492 56.287 -0.036 0.000 0.935 126 K CB 0.013 32.494 32.500 -0.031 0.000 0.715 126 K HN 0.181 nan 8.250 nan 0.000 0.439 127 E N 0.809 120.941 120.200 -0.113 0.000 2.072 127 E HA -0.141 4.220 4.350 0.018 0.000 0.191 127 E C 2.094 178.752 176.600 0.097 0.000 0.985 127 E CA 1.141 57.546 56.400 0.008 0.000 0.801 127 E CB -0.257 29.421 29.700 -0.037 0.000 0.750 127 E HN 0.286 nan 8.360 nan 0.000 0.452 128 A N 1.829 124.634 122.820 -0.025 0.000 1.865 128 A HA -0.237 4.094 4.320 0.018 0.000 0.217 128 A C 2.051 179.518 177.584 -0.195 0.000 1.191 128 A CA 1.792 53.589 52.037 -0.400 0.000 0.623 128 A CB -0.558 18.268 19.000 -0.290 0.000 0.826 128 A HN 0.244 nan 8.150 nan 0.000 0.444 129 E N 0.327 120.473 120.200 -0.090 0.000 2.110 129 E HA -0.144 4.217 4.350 0.018 0.000 0.193 129 E C 2.193 178.725 176.600 -0.114 0.000 0.988 129 E CA 1.332 57.686 56.400 -0.076 0.000 0.804 129 E CB -0.300 29.387 29.700 -0.023 0.000 0.745 129 E HN 0.784 nan 8.360 nan 0.000 0.458 130 S N 0.701 116.346 115.700 -0.092 0.000 2.500 130 S HA -0.044 4.437 4.470 0.018 0.000 0.239 130 S C 1.619 176.131 174.600 -0.147 0.000 0.989 130 S CA 0.486 58.635 58.200 -0.085 0.000 0.951 130 S CB 0.014 63.189 63.200 -0.041 0.000 0.759 130 S HN 0.105 nan 8.310 nan 0.000 0.523 131 R N 0.446 120.790 120.500 -0.260 0.000 2.432 131 R HA 0.297 4.647 4.340 0.018 0.000 0.260 131 R C 1.377 177.167 176.300 -0.851 0.000 0.935 131 R CA 0.492 56.302 56.100 -0.482 0.000 1.080 131 R CB -0.119 29.901 30.300 -0.466 0.000 1.155 131 R HN 0.583 nan 8.270 nan 0.000 0.531 132 G N 1.305 109.790 108.800 -0.524 0.000 2.143 132 G HA2 -0.273 3.698 3.960 0.018 0.000 0.248 132 G HA3 -0.273 3.698 3.960 0.018 0.000 0.248 132 G C -0.172 174.499 174.900 -0.382 0.000 0.991 132 G CA 0.090 44.933 45.100 -0.428 0.000 0.689 132 G HN 0.198 nan 8.290 nan 0.000 0.522 133 F N -0.739 119.128 119.950 -0.139 0.000 2.594 133 F HA 0.849 5.387 4.527 0.019 0.000 0.335 133 F C 0.629 176.369 175.800 -0.101 0.000 1.058 133 F CA -1.284 56.624 58.000 -0.153 0.000 0.981 133 F CB 1.693 40.509 39.000 -0.307 0.000 1.289 133 F HN 0.458 nan 8.300 nan 0.000 0.490 134 V N -0.144 119.889 119.914 0.198 0.000 3.078 134 V HA 0.852 4.982 4.120 0.018 0.000 0.311 134 V C -0.955 175.306 176.094 0.279 0.000 1.138 134 V CA -1.155 61.264 62.300 0.198 0.000 1.007 134 V CB 2.087 34.035 31.823 0.208 0.000 1.045 134 V HN 0.806 nan 8.190 nan 0.000 0.432 135 I N 0.873 121.665 120.570 0.370 0.000 2.769 135 I HA 1.008 5.189 4.170 0.018 0.000 0.298 135 I C -0.957 175.576 176.117 0.693 0.000 1.128 135 I CA -0.783 60.808 61.300 0.484 0.000 1.031 135 I CB 2.280 40.589 38.000 0.515 0.000 1.235 135 I HN 0.997 nan 8.210 nan 0.000 0.423 136 F N 2.767 123.014 119.950 0.496 0.000 2.773 136 F HA 0.603 5.140 4.527 0.016 0.000 0.314 136 F C -2.097 173.756 175.800 0.087 0.000 1.160 136 F CA -1.256 56.930 58.000 0.310 0.000 0.920 136 F CB 0.871 39.950 39.000 0.132 0.000 1.323 136 F HN 0.633 nan 8.300 nan 0.000 0.457 137 Y N 0.932 121.047 120.300 -0.307 0.000 2.420 137 Y HA 0.728 5.288 4.550 0.017 0.000 0.334 137 Y C -0.482 175.348 175.900 -0.117 0.000 1.094 137 Y CA -0.452 57.290 58.100 -0.597 0.000 1.126 137 Y CB 1.796 39.563 38.460 -1.155 0.000 1.217 137 Y HN 0.941 nan 8.280 nan 0.000 0.462 138 S N 3.416 118.759 115.700 -0.595 0.000 2.570 138 S HA 0.526 5.007 4.470 0.018 0.000 0.286 138 S C -0.090 174.342 174.600 -0.280 0.000 1.143 138 S CA 0.098 58.179 58.200 -0.198 0.000 0.921 138 S CB 0.370 63.550 63.200 -0.033 0.000 1.108 138 S HN 1.754 nan 8.310 nan 0.000 0.456 139 G N 3.906 112.630 108.800 -0.126 0.000 2.601 139 G HA2 -0.345 3.626 3.960 0.018 0.000 0.306 139 G HA3 -0.345 3.626 3.960 0.018 0.000 0.306 139 G C 0.413 175.150 174.900 -0.273 0.000 1.172 139 G CA 1.141 46.167 45.100 -0.122 0.000 0.966 139 G HN 0.955 nan 8.290 nan 0.000 0.542 140 Y N 3.016 123.245 120.300 -0.118 0.000 2.462 140 Y HA 0.480 5.040 4.550 0.017 0.000 0.261 140 Y C 1.752 177.527 175.900 -0.208 0.000 1.146 140 Y CA 1.157 59.212 58.100 -0.076 0.000 1.283 140 Y CB 0.439 38.885 38.460 -0.023 0.000 1.090 140 Y HN 0.953 nan 8.280 nan 0.000 0.526 141 S N -3.287 112.073 115.700 -0.568 0.000 2.694 141 S HA 0.337 4.818 4.470 0.018 0.000 0.273 141 S C -1.410 172.470 174.600 -1.200 0.000 1.180 141 S CA -1.352 56.456 58.200 -0.653 0.000 0.864 141 S CB 0.758 63.717 63.200 -0.401 0.000 1.198 141 S HN 0.118 nan 8.310 nan 0.000 0.499 142 W N 0.737 121.511 121.300 -0.877 0.000 2.283 142 W HA 0.667 5.340 4.660 0.022 0.000 0.341 142 W C -0.086 175.760 176.519 -1.122 0.000 1.206 142 W CA 0.378 57.152 57.345 -0.952 0.000 1.294 142 W CB 0.654 29.180 29.460 -1.557 0.000 1.154 142 W HN 0.721 nan 8.180 nan 0.000 0.613 143 H N 1.575 120.400 119.070 -0.408 0.000 2.667 143 H HA 0.443 5.009 4.556 0.017 0.000 0.353 143 H C -0.704 174.626 175.328 0.005 0.000 1.072 143 H CA -0.880 55.005 56.048 -0.272 0.000 1.214 143 H CB 1.497 30.886 29.762 -0.623 0.000 1.600 143 H HN 0.234 nan 8.280 nan 0.000 0.527 147 R N 0.594 121.133 120.500 0.064 0.000 2.538 147 R HA 0.315 4.665 4.340 0.018 0.000 0.282 147 R C 1.238 177.538 176.300 -0.000 0.000 1.009 147 R CA 2.069 58.186 56.100 0.029 0.000 1.063 147 R CB -0.626 29.694 30.300 0.034 0.000 0.945 147 R HN 0.837 nan 8.270 nan 0.000 0.414 148 G N 2.946 111.733 108.800 -0.023 0.000 2.195 148 G HA2 -0.315 3.655 3.960 0.018 0.000 0.246 148 G HA3 -0.315 3.655 3.960 0.018 0.000 0.246 148 G C 0.025 174.847 174.900 -0.130 0.000 0.984 148 G CA 0.324 45.429 45.100 0.009 0.000 0.633 148 G HN 0.656 nan 8.290 nan 0.000 0.525 149 E N 1.523 121.465 120.200 -0.431 0.000 1.861 149 E HA 0.465 4.826 4.350 0.018 0.000 0.263 149 E C 0.112 176.554 176.600 -0.265 0.000 1.137 149 E CA 0.157 56.083 56.400 -0.790 0.000 0.944 149 E CB -0.028 28.922 29.700 -1.249 0.000 1.092 149 E HN 0.579 nan 8.360 nan 0.000 0.420 150 D N 1.189 121.536 120.400 -0.088 0.000 2.812 150 D HA 0.127 4.778 4.640 0.018 0.000 0.318 150 D C 0.472 176.797 176.300 0.042 0.000 1.234 150 D CA -0.710 53.279 54.000 -0.018 0.000 0.989 150 D CB 0.449 41.209 40.800 -0.068 0.000 1.442 150 D HN 0.015 nan 8.370 nan 0.000 0.537 151 K N -0.534 119.859 120.400 -0.012 0.000 2.211 151 K HA 0.032 4.363 4.320 0.018 0.000 0.203 151 K C 1.861 178.441 176.600 -0.034 0.000 1.050 151 K CA 1.189 57.455 56.287 -0.035 0.000 0.945 151 K CB -0.275 32.210 32.500 -0.024 0.000 0.732 151 K HN 0.449 nan 8.250 nan 0.000 0.451 152 A N 1.309 124.135 122.820 0.009 0.000 1.902 152 A HA -0.180 4.151 4.320 0.018 0.000 0.217 152 A C 1.968 179.571 177.584 0.033 0.000 1.181 152 A CA 1.099 53.146 52.037 0.016 0.000 0.623 152 A CB -0.662 18.357 19.000 0.031 0.000 0.818 152 A HN 0.344 nan 8.150 nan 0.000 0.443 153 F N 1.089 121.007 119.950 -0.053 0.000 2.069 153 F HA -0.143 4.396 4.527 0.019 0.000 0.298 153 F C 2.533 178.249 175.800 -0.141 0.000 1.113 153 F CA 1.544 59.518 58.000 -0.042 0.000 1.214 153 F CB -0.487 38.538 39.000 0.042 0.000 0.978 153 F HN 0.248 nan 8.300 nan 0.000 0.474 154 A N -0.257 122.476 122.820 -0.146 0.000 1.902 154 A HA -0.132 4.198 4.320 0.018 0.000 0.217 154 A C 2.278 179.577 177.584 -0.476 0.000 1.181 154 A CA 2.007 53.669 52.037 -0.625 0.000 0.623 154 A CB -1.380 16.967 19.000 -1.088 0.000 0.818 154 A HN 0.300 nan 8.150 nan 0.000 0.443 155 V N 0.838 120.595 119.914 -0.262 0.000 2.427 155 V HA -0.206 3.925 4.120 0.018 0.000 0.248 155 V C 2.221 178.260 176.094 -0.093 0.000 1.051 155 V CA 1.923 64.145 62.300 -0.130 0.000 1.048 155 V CB -0.904 30.881 31.823 -0.064 0.000 0.666 155 V HN 0.536 nan 8.190 nan 0.000 0.456 156 N N 0.292 118.918 118.700 -0.122 0.000 2.223 156 N HA -0.169 4.582 4.740 0.018 0.000 0.185 156 N C 1.845 177.231 175.510 -0.208 0.000 1.016 156 N CA 1.266 54.242 53.050 -0.124 0.000 0.863 156 N CB -0.194 38.220 38.487 -0.121 0.000 0.983 156 N HN 0.443 nan 8.380 nan 0.000 0.429 157 K N 0.908 121.126 120.400 -0.303 0.000 2.057 157 K HA 0.060 4.391 4.320 0.018 0.000 0.206 157 K C 2.028 178.602 176.600 -0.043 0.000 1.050 157 K CA 0.643 56.772 56.287 -0.264 0.000 0.935 157 K CB -0.115 32.185 32.500 -0.334 0.000 0.715 157 K HN 0.058 nan 8.250 nan 0.000 0.439 158 L N 0.761 122.018 121.223 0.056 0.000 2.046 158 L HA -0.186 4.164 4.340 0.018 0.000 0.208 158 L C 2.551 179.511 176.870 0.150 0.000 1.077 158 L CA 1.543 56.504 54.840 0.202 0.000 0.747 158 L CB -0.496 41.678 42.059 0.192 0.000 0.896 158 L HN 0.229 nan 8.230 nan 0.000 0.432 159 K N 0.566 120.966 120.400 -0.000 0.000 2.044 159 K HA -0.224 4.107 4.320 0.018 0.000 0.210 159 K C 1.189 177.747 176.600 -0.071 0.000 1.049 159 K CA 1.264 57.502 56.287 -0.082 0.000 0.927 159 K CB 0.008 32.366 32.500 -0.237 0.000 0.713 159 K HN 0.080 nan 8.250 nan 0.000 0.443 163 S N 1.474 117.186 115.700 0.021 0.000 3.524 163 S HA -0.202 4.279 4.470 0.018 0.000 0.377 163 S C -0.161 174.417 174.600 -0.036 0.000 0.949 163 S CA 0.814 58.997 58.200 -0.028 0.000 1.264 163 S CB -1.536 61.647 63.200 -0.028 0.000 0.918 163 S HN 0.358 nan 8.310 nan 0.000 0.517 164 L N 0.509 121.694 121.223 -0.062 0.000 2.331 164 L HA 0.576 4.926 4.340 0.018 0.000 0.268 164 L C 0.704 177.455 176.870 -0.198 0.000 1.015 164 L CA -1.047 53.729 54.840 -0.108 0.000 0.807 164 L CB 0.620 42.620 42.059 -0.098 0.000 1.293 164 L HN 0.133 nan 8.230 nan 0.000 0.451 165 E N -0.257 119.806 120.200 -0.229 0.000 2.248 165 E HA 0.121 4.482 4.350 0.018 0.000 0.272 165 E C 0.233 176.674 176.600 -0.265 0.000 1.008 165 E CA -0.454 55.775 56.400 -0.285 0.000 0.856 165 E CB 1.011 30.484 29.700 -0.379 0.000 1.120 165 E HN 0.349 nan 8.360 nan 0.000 0.397 166 Y N 0.802 120.997 120.300 -0.175 0.000 2.193 166 Y HA -0.228 4.332 4.550 0.018 0.000 0.285 166 Y C 1.892 177.684 175.900 -0.181 0.000 1.166 166 Y CA 1.801 59.811 58.100 -0.151 0.000 1.181 166 Y CB -0.114 38.282 38.460 -0.107 0.000 0.976 166 Y HN 0.509 nan 8.280 nan 0.000 0.520 167 D N -0.167 120.187 120.400 -0.077 0.000 2.378 167 D HA -0.082 4.569 4.640 0.018 0.000 0.227 167 D C 0.997 177.209 176.300 -0.147 0.000 1.012 167 D CA 0.588 54.532 54.000 -0.093 0.000 0.905 167 D CB -0.123 40.718 40.800 0.068 0.000 0.895 167 D HN 0.459 nan 8.370 nan 0.000 0.532 168 E N -0.797 119.276 120.200 -0.211 0.000 2.474 168 E HA 0.174 4.535 4.350 0.018 0.000 0.195 168 E C 0.148 176.667 176.600 -0.136 0.000 1.039 168 E CA -0.017 56.291 56.400 -0.154 0.000 0.881 168 E CB 1.089 30.688 29.700 -0.168 0.000 0.970 168 E HN 0.330 nan 8.360 nan 0.000 0.486 169 I N 1.919 122.415 120.570 -0.123 0.000 2.404 169 I HA 0.229 4.410 4.170 0.018 0.000 0.293 169 I C -0.845 175.179 176.117 -0.156 0.000 0.992 169 I CA -1.094 60.133 61.300 -0.120 0.000 1.149 169 I CB 1.544 39.502 38.000 -0.069 0.000 1.315 169 I HN -0.045 nan 8.210 nan 0.000 0.446 170 L N 8.789 129.906 121.223 -0.176 0.000 2.322 170 L HA 0.686 5.037 4.340 0.018 0.000 0.281 170 L C -0.650 176.122 176.870 -0.164 0.000 1.014 170 L CA -0.517 54.186 54.840 -0.228 0.000 0.815 170 L CB 1.758 43.652 42.059 -0.275 0.000 1.247 170 L HN 0.392 nan 8.230 nan 0.000 0.421 171 V N 3.180 122.949 119.914 -0.241 0.000 2.555 171 V HA 0.674 4.805 4.120 0.018 0.000 0.302 171 V C -0.340 175.655 176.094 -0.165 0.000 1.038 171 V CA -0.624 61.534 62.300 -0.236 0.000 0.887 171 V CB 1.566 33.135 31.823 -0.423 0.000 0.991 171 V HN 0.697 nan 8.190 nan 0.000 0.434 172 I N 4.270 124.869 120.570 0.049 0.000 2.418 172 I HA 0.852 5.033 4.170 0.018 0.000 0.287 172 I C 0.646 176.939 176.117 0.294 0.000 1.008 172 I CA -0.151 61.269 61.300 0.199 0.000 1.104 172 I CB 1.645 39.717 38.000 0.119 0.000 1.264 172 I HN 0.997 nan 8.210 nan 0.000 0.438 173 G N 3.523 112.587 108.800 0.441 0.000 2.827 173 G HA2 0.500 4.471 3.960 0.018 0.000 0.296 173 G HA3 0.500 4.471 3.960 0.018 0.000 0.296 173 G C -0.714 174.156 174.900 -0.049 0.000 1.362 173 G CA -0.211 45.013 45.100 0.205 0.000 0.809 173 G HN 0.574 nan 8.290 nan 0.000 0.522 174 D N -2.594 117.711 120.400 -0.158 0.000 2.292 174 D HA 0.138 4.789 4.640 0.018 0.000 0.322 174 D C 0.867 177.036 176.300 -0.218 0.000 1.087 174 D CA 1.042 54.931 54.000 -0.186 0.000 0.857 174 D CB 0.268 40.996 40.800 -0.120 0.000 1.445 174 D HN 0.698 nan 8.370 nan 0.000 0.528 175 S N -0.756 114.815 115.700 -0.215 0.000 2.880 175 S HA 0.272 4.753 4.470 0.018 0.000 0.308 175 S C 0.642 175.128 174.600 -0.189 0.000 1.195 175 S CA -0.375 57.716 58.200 -0.183 0.000 0.866 175 S CB 1.296 64.429 63.200 -0.111 0.000 1.254 175 S HN -0.028 nan 8.310 nan 0.000 0.571 176 N N 1.672 120.290 118.700 -0.137 0.000 2.223 176 N HA -0.187 4.564 4.740 0.018 0.000 0.185 176 N C 0.948 176.369 175.510 -0.149 0.000 1.016 176 N CA 1.986 54.959 53.050 -0.128 0.000 0.863 176 N CB -0.705 37.730 38.487 -0.086 0.000 0.983 176 N HN 0.726 nan 8.380 nan 0.000 0.429 177 N N 0.220 118.832 118.700 -0.147 0.000 2.571 177 N HA -0.035 4.715 4.740 0.018 0.000 0.189 177 N C -0.394 175.011 175.510 -0.176 0.000 1.154 177 N CA 0.493 53.401 53.050 -0.237 0.000 0.907 177 N CB -0.107 38.279 38.487 -0.168 0.000 0.977 177 N HN 0.183 nan 8.380 nan 0.000 0.449 183 Q N 1.356 121.198 119.800 0.071 0.000 2.444 183 Q HA 0.213 4.564 4.340 0.018 0.000 0.206 183 Q C 0.215 176.157 176.000 -0.096 0.000 0.948 183 Q CA 0.877 56.678 55.803 -0.004 0.000 0.946 183 Q CB -0.130 28.606 28.738 -0.004 0.000 1.027 183 Q HN 0.398 nan 8.270 nan 0.000 0.513 184 L N 1.018 122.148 121.223 -0.156 0.000 2.466 184 L HA 0.270 4.621 4.340 0.018 0.000 0.257 184 L C -1.674 174.967 176.870 -0.380 0.000 1.189 184 L CA -2.314 52.329 54.840 -0.329 0.000 0.813 184 L CB 0.428 42.284 42.059 -0.338 0.000 1.118 184 L HN -0.050 nan 8.230 nan 0.000 0.471 185 P HA -0.003 nan 4.420 nan 0.000 0.259 185 P C -0.231 176.935 177.300 -0.223 0.000 1.480 185 P CA 0.033 62.902 63.100 -0.385 0.000 0.842 185 P CB -0.276 31.184 31.700 -0.400 0.000 1.513 186 V N -3.010 116.773 119.914 -0.218 0.000 3.403 186 V HA 0.469 4.600 4.120 0.018 0.000 0.305 186 V C 0.654 176.666 176.094 -0.137 0.000 1.060 186 V CA -1.199 61.033 62.300 -0.113 0.000 1.053 186 V CB 0.617 32.362 31.823 -0.130 0.000 1.198 186 V HN -0.211 nan 8.190 nan 0.000 0.447 187 R N 0.886 121.296 120.500 -0.150 0.000 2.490 187 R HA 0.541 4.892 4.340 0.018 0.000 0.278 187 R C -0.504 175.657 176.300 -0.232 0.000 1.069 187 R CA 0.003 56.006 56.100 -0.161 0.000 1.080 187 R CB 0.636 30.778 30.300 -0.263 0.000 1.030 187 R HN 0.913 nan 8.270 nan 0.000 0.491 188 K N 1.628 121.952 120.400 -0.128 0.000 2.422 188 K HA 0.779 5.110 4.320 0.018 0.000 0.251 188 K C -1.523 175.176 176.600 0.165 0.000 0.933 188 K CA -0.949 55.239 56.287 -0.165 0.000 0.798 188 K CB 2.345 34.728 32.500 -0.194 0.000 1.238 188 K HN 0.630 nan 8.250 nan 0.000 0.428 189 A N 1.089 124.048 122.820 0.232 0.000 2.549 189 A HA 0.800 5.131 4.320 0.018 0.000 0.297 189 A C -1.064 176.728 177.584 0.346 0.000 1.061 189 A CA -0.754 51.502 52.037 0.366 0.000 0.690 189 A CB 0.839 20.130 19.000 0.486 0.000 1.287 189 A HN 0.970 nan 8.150 nan 0.000 0.402 190 C N -0.203 119.217 119.300 0.199 0.000 3.291 190 C HA 0.975 5.446 4.460 0.018 0.000 0.316 190 C C -2.995 171.984 174.990 -0.019 0.000 1.391 190 C CA -1.733 57.338 59.018 0.089 0.000 1.394 190 C CB 1.668 29.409 27.740 0.002 0.000 1.744 190 C HN 0.723 nan 8.230 nan 0.000 0.461 191 P HA 0.342 nan 4.420 nan 0.000 0.279 191 P C 0.467 177.686 177.300 -0.134 0.000 1.276 191 P CA 0.234 63.282 63.100 -0.086 0.000 0.801 191 P CB 1.039 32.678 31.700 -0.103 0.000 1.127 192 A N 1.343 124.079 122.820 -0.140 0.000 2.067 192 A HA -0.155 4.176 4.320 0.018 0.000 0.219 192 A C 1.415 178.909 177.584 -0.150 0.000 1.158 192 A CA 1.552 53.495 52.037 -0.157 0.000 0.661 192 A CB -1.291 17.614 19.000 -0.157 0.000 0.801 192 A HN 0.720 nan 8.150 nan 0.000 0.452 193 N N -0.004 118.594 118.700 -0.171 0.000 2.279 193 N HA 0.357 5.108 4.740 0.018 0.000 0.226 193 N C 0.175 175.587 175.510 -0.163 0.000 1.126 193 N CA 0.475 53.423 53.050 -0.170 0.000 0.846 193 N CB -0.421 37.932 38.487 -0.222 0.000 1.050 193 N HN 0.300 nan 8.380 nan 0.000 0.502 194 A N 0.724 123.449 122.820 -0.158 0.000 2.332 194 A HA 0.464 4.794 4.320 0.018 0.000 0.258 194 A C 0.789 178.284 177.584 -0.149 0.000 1.087 194 A CA -0.210 51.729 52.037 -0.163 0.000 0.802 194 A CB -0.219 18.676 19.000 -0.176 0.000 1.042 194 A HN 0.486 nan 8.150 nan 0.000 0.489 195 T N -0.485 113.975 114.554 -0.155 0.000 2.903 195 T HA 0.102 4.463 4.350 0.018 0.000 0.314 195 T C 0.377 175.002 174.700 -0.125 0.000 1.078 195 T CA 0.313 62.335 62.100 -0.130 0.000 1.114 195 T CB 0.360 69.150 68.868 -0.130 0.000 0.987 195 T HN 0.534 nan 8.240 nan 0.000 0.548 196 D N 1.372 121.713 120.400 -0.097 0.000 2.123 196 D HA -0.112 4.539 4.640 0.018 0.000 0.196 196 D C 1.917 178.167 176.300 -0.084 0.000 0.992 196 D CA 1.225 55.175 54.000 -0.084 0.000 0.833 196 D CB -0.340 40.422 40.800 -0.064 0.000 0.954 196 D HN 0.555 nan 8.370 nan 0.000 0.455 197 N N 0.238 118.885 118.700 -0.089 0.000 2.166 197 N HA -0.079 4.672 4.740 0.018 0.000 0.186 197 N C 1.739 177.185 175.510 -0.107 0.000 1.019 197 N CA 0.315 53.315 53.050 -0.082 0.000 0.856 197 N CB -0.103 38.338 38.487 -0.077 0.000 0.993 197 N HN 0.187 nan 8.380 nan 0.000 0.426 198 I N 1.234 121.695 120.570 -0.181 0.000 2.286 198 I HA -0.160 4.021 4.170 0.018 0.000 0.245 198 I C 1.825 177.846 176.117 -0.159 0.000 1.104 198 I CA 1.042 62.163 61.300 -0.298 0.000 1.397 198 I CB -0.604 37.096 38.000 -0.500 0.000 1.072 198 I HN 0.162 nan 8.210 nan 0.000 0.417 199 K N 0.939 121.263 120.400 -0.126 0.000 2.057 199 K HA -0.131 4.200 4.320 0.018 0.000 0.207 199 K C 2.190 178.769 176.600 -0.034 0.000 1.049 199 K CA 1.531 57.771 56.287 -0.078 0.000 0.931 199 K CB -0.228 32.215 32.500 -0.096 0.000 0.714 199 K HN 0.259 nan 8.250 nan 0.000 0.440 200 A N 1.243 124.042 122.820 -0.036 0.000 1.948 200 A HA -0.151 4.180 4.320 0.018 0.000 0.220 200 A C 2.197 179.792 177.584 0.019 0.000 1.177 200 A CA 2.087 54.116 52.037 -0.014 0.000 0.636 200 A CB -0.612 18.375 19.000 -0.021 0.000 0.815 200 A HN 0.248 nan 8.150 nan 0.000 0.449 201 V N -3.656 116.286 119.914 0.047 0.000 3.621 201 V HA 0.264 4.394 4.120 0.018 0.000 0.285 201 V C 0.616 176.801 176.094 0.153 0.000 1.346 201 V CA 0.148 62.504 62.300 0.092 0.000 1.104 201 V CB -0.456 31.433 31.823 0.110 0.000 0.913 201 V HN 0.222 nan 8.190 nan 0.000 0.432 202 S N 1.833 117.632 115.700 0.164 0.000 2.580 202 S HA 0.257 4.738 4.470 0.018 0.000 0.274 202 S C 0.686 175.383 174.600 0.162 0.000 1.329 202 S CA -0.119 58.211 58.200 0.217 0.000 1.036 202 S CB 1.174 64.501 63.200 0.211 0.000 0.919 202 S HN 0.524 nan 8.310 nan 0.000 0.515 203 D N 0.169 120.701 120.400 0.219 0.000 2.289 203 D HA 0.099 4.750 4.640 0.018 0.000 0.207 203 D C -0.282 176.183 176.300 0.275 0.000 0.966 203 D CA 1.003 55.158 54.000 0.258 0.000 0.868 203 D CB 0.215 41.238 40.800 0.371 0.000 0.943 203 D HN 0.390 nan 8.370 nan 0.000 0.514 204 F N 0.805 120.791 119.950 0.060 0.000 2.588 204 F HA 0.298 4.835 4.527 0.018 0.000 0.318 204 F C -1.459 174.304 175.800 -0.061 0.000 1.155 204 F CA -0.903 57.004 58.000 -0.154 0.000 0.967 204 F CB 1.542 40.243 39.000 -0.498 0.000 1.236 204 F HN -0.440 nan 8.300 nan 0.000 0.455 205 V N 5.258 124.706 119.914 -0.778 0.000 2.357 205 V HA 0.385 4.516 4.120 0.018 0.000 0.284 205 V C 0.159 175.681 176.094 -0.954 0.000 1.018 205 V CA -0.617 61.328 62.300 -0.592 0.000 0.841 205 V CB 1.259 32.877 31.823 -0.343 0.000 0.991 205 V HN 0.848 nan 8.190 nan 0.000 0.437 206 S N 2.676 117.990 115.700 -0.644 0.000 2.593 206 S HA 0.119 4.599 4.470 0.018 0.000 0.269 206 S C 0.878 175.305 174.600 -0.289 0.000 1.334 206 S CA -0.417 57.544 58.200 -0.397 0.000 1.015 206 S CB 0.609 63.798 63.200 -0.018 0.000 0.912 206 S HN 0.784 nan 8.310 nan 0.000 0.541 207 D N 1.260 121.507 120.400 -0.254 0.000 2.349 207 D HA 0.120 4.770 4.640 0.018 0.000 0.215 207 D C -0.409 175.547 176.300 -0.573 0.000 1.016 207 D CA 0.735 54.482 54.000 -0.423 0.000 0.870 207 D CB 0.169 40.652 40.800 -0.528 0.000 0.917 207 D HN 0.490 nan 8.370 nan 0.000 0.524 208 Y N -0.175 120.097 120.300 -0.046 0.000 2.621 208 Y HA 0.474 5.034 4.550 0.018 0.000 0.334 208 Y C 0.654 176.518 175.900 -0.059 0.000 1.074 208 Y CA -0.737 57.348 58.100 -0.025 0.000 1.149 208 Y CB 1.763 40.228 38.460 0.008 0.000 1.302 208 Y HN -0.372 nan 8.280 nan 0.000 0.501 209 S N -1.720 114.057 115.700 0.129 0.000 2.776 209 S HA 0.372 4.852 4.470 0.018 0.000 0.292 209 S C -1.728 172.898 174.600 0.043 0.000 1.187 209 S CA -1.041 57.126 58.200 -0.055 0.000 0.834 209 S CB 0.692 63.718 63.200 -0.289 0.000 1.199 209 S HN 0.630 nan 8.310 nan 0.000 0.514 210 Y N 0.954 121.271 120.300 0.029 0.000 3.491 210 Y HA -0.192 4.369 4.550 0.018 0.000 0.215 210 Y C 1.386 177.297 175.900 0.018 0.000 1.219 210 Y CA 1.623 59.736 58.100 0.020 0.000 1.485 210 Y CB -1.820 36.653 38.460 0.020 0.000 1.450 210 Y HN 1.376 nan 8.280 nan 0.000 0.603 211 G N -1.411 107.454 108.800 0.108 0.000 2.279 211 G HA2 -0.302 3.668 3.960 0.018 0.000 0.223 211 G HA3 -0.302 3.668 3.960 0.018 0.000 0.223 211 G C 0.910 175.824 174.900 0.024 0.000 1.015 211 G CA 0.191 45.329 45.100 0.063 0.000 0.621 211 G HN 0.479 nan 8.290 nan 0.000 0.506 212 E N 0.992 121.218 120.200 0.044 0.000 2.482 212 E HA -0.004 4.357 4.350 0.018 0.000 0.196 212 E C 2.215 178.792 176.600 -0.037 0.000 1.047 212 E CA 0.805 57.176 56.400 -0.048 0.000 0.869 212 E CB 0.003 29.660 29.700 -0.071 0.000 0.836 212 E HN 0.811 nan 8.360 nan 0.000 0.520 213 E N 1.079 121.312 120.200 0.056 0.000 2.285 213 E HA -0.135 4.226 4.350 0.018 0.000 0.194 213 E C 1.871 178.459 176.600 -0.020 0.000 0.997 213 E CA 0.443 56.900 56.400 0.095 0.000 0.845 213 E CB -0.022 29.720 29.700 0.071 0.000 0.782 213 E HN 0.174 nan 8.360 nan 0.000 0.491 214 I N 2.372 122.861 120.570 -0.135 0.000 2.127 214 I HA -0.148 4.032 4.170 0.018 0.000 0.241 214 I C 2.712 178.571 176.117 -0.430 0.000 1.075 214 I CA 1.648 62.711 61.300 -0.396 0.000 1.334 214 I CB -1.866 35.934 38.000 -0.333 0.000 1.040 214 I HN 0.237 nan 8.210 nan 0.000 0.405 215 G N -0.080 108.619 108.800 -0.169 0.000 2.440 215 G HA2 -0.301 3.670 3.960 0.018 0.000 0.218 215 G HA3 -0.301 3.670 3.960 0.018 0.000 0.218 215 G C 1.628 176.536 174.900 0.013 0.000 1.154 215 G CA 0.774 45.851 45.100 -0.038 0.000 0.767 215 G HN 0.482 nan 8.290 nan 0.000 0.552 216 Q N -0.294 119.518 119.800 0.020 0.000 2.123 216 Q HA 0.023 4.374 4.340 0.018 0.000 0.199 216 Q C 2.577 178.654 176.000 0.129 0.000 0.966 216 Q CA 0.620 56.505 55.803 0.137 0.000 0.845 216 Q CB -0.145 28.786 28.738 0.321 0.000 0.907 216 Q HN 0.570 nan 8.270 nan 0.000 0.439 217 I N 0.250 120.897 120.570 0.129 0.000 2.142 217 I HA -0.275 3.905 4.170 0.018 0.000 0.240 217 I C 1.842 178.102 176.117 0.240 0.000 1.078 217 I CA 1.016 62.407 61.300 0.151 0.000 1.343 217 I CB -0.331 37.761 38.000 0.152 0.000 1.046 217 I HN 0.201 nan 8.210 nan 0.000 0.405 218 F N 1.440 121.489 119.950 0.164 0.000 2.161 218 F HA -0.194 4.344 4.527 0.018 0.000 0.300 218 F C 2.443 178.283 175.800 0.067 0.000 1.089 218 F CA 1.209 59.293 58.000 0.140 0.000 1.282 218 F CB -1.053 38.000 39.000 0.088 0.000 1.010 218 F HN 0.018 nan 8.300 nan 0.000 0.485 219 K N -1.036 119.486 120.400 0.202 0.000 2.097 219 K HA -0.191 4.140 4.320 0.018 0.000 0.205 219 K C 2.186 178.755 176.600 -0.051 0.000 1.050 219 K CA 1.188 57.517 56.287 0.070 0.000 0.938 219 K CB -0.493 32.038 32.500 0.052 0.000 0.718 219 K HN 0.327 nan 8.250 nan 0.000 0.442 220 H N 0.010 118.900 119.070 -0.300 0.000 2.357 220 H HA -0.087 4.480 4.556 0.018 0.000 0.301 220 H C 0.995 175.991 175.328 -0.554 0.000 1.082 220 H CA 1.399 57.064 56.048 -0.639 0.000 1.342 220 H CB 0.100 28.974 29.762 -1.481 0.000 1.389 220 H HN 0.087 nan 8.280 nan 0.000 0.511 221 F N 1.206 121.106 119.950 -0.084 0.000 2.731 221 F HA 0.131 4.668 4.527 0.018 0.000 0.304 221 F C 0.719 176.479 175.800 -0.067 0.000 1.133 221 F CA 0.288 58.251 58.000 -0.061 0.000 1.380 221 F CB -0.062 38.984 39.000 0.077 0.000 1.079 221 F HN 0.155 nan 8.300 nan 0.000 0.550 222 E N 0.203 120.418 120.200 0.024 0.000 2.476 222 E HA -0.234 4.127 4.350 0.018 0.000 0.251 222 E C -0.161 176.458 176.600 0.032 0.000 1.130 222 E CA 0.079 56.484 56.400 0.008 0.000 0.736 222 E CB -1.832 27.855 29.700 -0.021 0.000 1.298 222 E HN 0.417 nan 8.360 nan 0.000 0.400 223 L N 0.000 121.261 121.223 0.064 0.000 2.949 223 L HA 0.000 4.351 4.340 0.018 0.000 0.249 223 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 223 L CB 0.000 41.992 42.059 -0.112 0.000 0.961 223 L HN 0.000 nan 8.230 nan 0.000 0.502