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 3nq1_1_B DATA FIRST_RESID 4 DATA SEQUENCE KYRVRKNVLH LTDTEKRDFV RTVLILKEKG IYDRYIAWHG AAGKFHTPPG DATA SEQUENCE SDRNAAHMSS AFLPWHREYL LRFERDLQSI NPEVTLPYWE WETDAQMQDP DATA SEQUENCE SQSQIWSADF MGGNGNPIKD FIVDTGPFAA GRWTTIDEQG NPSGGLKRNF DATA SEQUENCE GATKEAPTLP TRDDVLNALK ITQYDTPPWD MTSQNSFRNQ LEGFINGPQL DATA SEQUENCE HNRVHRWVGG QMGVVPTAPN DPVFFLHHAN VDRIWAVWQI IHRNQNYQPM DATA SEQUENCE KNGPFGQNFR DPMYPWNTTP EDVMNHRKLG YVY 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.385 176.600 -0.358 0.000 0.988 4 K CA 0.000 56.097 56.287 -0.317 0.000 0.838 4 K CB 0.000 32.320 32.500 -0.299 0.000 1.064 5 Y N 0.486 120.796 120.300 0.017 0.000 2.673 5 Y HA 0.309 4.866 4.550 0.011 0.000 0.278 5 Y C 0.534 176.458 175.900 0.040 0.000 1.127 5 Y CA -0.413 57.702 58.100 0.026 0.000 1.261 5 Y CB 0.358 38.831 38.460 0.020 0.000 1.412 5 Y HN -0.108 nan 8.280 nan 0.000 0.496 6 R N 1.520 122.173 120.500 0.255 0.000 2.486 6 R HA 0.166 4.513 4.340 0.012 0.000 0.303 6 R C -0.601 175.777 176.300 0.131 0.000 0.958 6 R CA 0.015 56.213 56.100 0.164 0.000 1.077 6 R CB 0.440 30.835 30.300 0.158 0.000 0.921 6 R HN -0.020 nan 8.270 nan 0.000 0.406 7 V N 5.123 125.094 119.914 0.096 0.000 2.370 7 V HA 0.329 4.456 4.120 0.012 0.000 0.283 7 V C -0.351 175.775 176.094 0.052 0.000 1.023 7 V CA -0.833 61.511 62.300 0.074 0.000 0.857 7 V CB 1.343 33.219 31.823 0.088 0.000 0.985 7 V HN 0.675 nan 8.190 nan 0.000 0.443 8 R N 5.537 126.041 120.500 0.007 0.000 2.221 8 R HA 0.508 4.854 4.340 0.012 0.000 0.327 8 R C -0.424 176.030 176.300 0.257 0.000 1.033 8 R CA -0.261 55.870 56.100 0.053 0.000 0.887 8 R CB 1.135 31.337 30.300 -0.162 0.000 1.057 8 R HN 0.681 nan 8.270 nan 0.000 0.455 9 K N 1.531 122.008 120.400 0.129 0.000 2.166 9 K HA 0.206 4.533 4.320 0.012 0.000 0.245 9 K C -0.199 176.075 176.600 -0.544 0.000 0.967 9 K CA -1.067 55.215 56.287 -0.007 0.000 0.863 9 K CB 1.025 33.513 32.500 -0.020 0.000 1.107 9 K HN 0.367 nan 8.250 nan 0.000 0.436 10 N N 1.264 119.412 118.700 -0.920 0.000 2.454 10 N HA -0.060 4.687 4.740 0.012 0.000 0.260 10 N C 0.960 176.009 175.510 -0.769 0.000 1.218 10 N CA 0.233 52.431 53.050 -1.421 0.000 0.904 10 N CB 1.028 38.662 38.487 -1.423 0.000 1.065 10 N HN 0.337 nan 8.380 nan 0.000 0.462 11 V N 4.761 124.316 119.914 -0.598 0.000 2.380 11 V HA -0.258 3.869 4.120 0.012 0.000 0.251 11 V C 2.167 178.048 176.094 -0.355 0.000 1.063 11 V CA 1.514 63.574 62.300 -0.400 0.000 1.055 11 V CB -0.414 31.243 31.823 -0.276 0.000 0.657 11 V HN 0.657 nan 8.190 nan 0.000 0.455 12 L N -0.808 120.236 121.223 -0.299 0.000 2.549 12 L HA -0.099 4.248 4.340 0.012 0.000 0.229 12 L C 1.946 178.838 176.870 0.036 0.000 1.158 12 L CA 1.157 55.916 54.840 -0.136 0.000 0.842 12 L CB -0.710 41.313 42.059 -0.060 0.000 0.952 12 L HN 0.541 nan 8.230 nan 0.000 0.452 13 H N -1.202 117.762 119.070 -0.176 0.000 2.622 13 H HA 0.242 4.806 4.556 0.012 0.000 0.269 13 H C 0.573 175.824 175.328 -0.127 0.000 0.977 13 H CA -0.680 55.292 56.048 -0.126 0.000 1.179 13 H CB 0.647 30.347 29.762 -0.103 0.000 1.458 13 H HN 0.188 nan 8.280 nan 0.000 0.531 14 L N 2.367 123.550 121.223 -0.067 0.000 2.426 14 L HA 0.067 4.414 4.340 0.012 0.000 0.271 14 L C 1.074 177.889 176.870 -0.092 0.000 1.169 14 L CA -0.445 54.333 54.840 -0.104 0.000 0.836 14 L CB 0.861 42.794 42.059 -0.209 0.000 1.112 14 L HN 0.217 nan 8.230 nan 0.000 0.465 15 T N -2.550 111.971 114.554 -0.056 0.000 2.860 15 T HA 0.029 4.386 4.350 0.012 0.000 0.299 15 T C 0.796 175.466 174.700 -0.051 0.000 1.045 15 T CA -0.775 61.300 62.100 -0.042 0.000 1.071 15 T CB 0.944 69.802 68.868 -0.016 0.000 0.985 15 T HN 0.517 nan 8.240 nan 0.000 0.537 16 D N 0.560 120.937 120.400 -0.038 0.000 2.221 16 D HA -0.091 4.556 4.640 0.012 0.000 0.204 16 D C 2.086 178.386 176.300 0.000 0.000 0.982 16 D CA 1.691 55.673 54.000 -0.028 0.000 0.857 16 D CB -0.323 40.467 40.800 -0.016 0.000 0.934 16 D HN 0.822 nan 8.370 nan 0.000 0.475 17 T N -0.798 113.761 114.554 0.007 0.000 3.009 17 T HA -0.034 4.323 4.350 0.012 0.000 0.258 17 T C 1.656 176.386 174.700 0.049 0.000 1.063 17 T CA 0.678 62.795 62.100 0.027 0.000 1.139 17 T CB 0.105 68.985 68.868 0.020 0.000 0.890 17 T HN 0.065 nan 8.240 nan 0.000 0.471 18 E N 0.590 120.812 120.200 0.037 0.000 2.110 18 E HA -0.097 4.260 4.350 0.012 0.000 0.193 18 E C 2.339 179.016 176.600 0.129 0.000 0.988 18 E CA 0.982 57.421 56.400 0.065 0.000 0.804 18 E CB 0.051 29.766 29.700 0.025 0.000 0.745 18 E HN 0.520 nan 8.360 nan 0.000 0.458 19 K N 0.319 120.769 120.400 0.083 0.000 2.103 19 K HA -0.070 4.257 4.320 0.012 0.000 0.204 19 K C 2.226 179.029 176.600 0.337 0.000 1.052 19 K CA 0.490 56.897 56.287 0.200 0.000 0.945 19 K CB -0.053 32.381 32.500 -0.109 0.000 0.722 19 K HN -0.052 nan 8.250 nan 0.000 0.443 20 R N 1.231 121.841 120.500 0.183 0.000 2.081 20 R HA -0.144 4.203 4.340 0.012 0.000 0.235 20 R C 1.622 178.005 176.300 0.140 0.000 1.131 20 R CA 1.795 57.981 56.100 0.143 0.000 0.960 20 R CB 0.021 30.367 30.300 0.078 0.000 0.856 20 R HN 0.171 nan 8.270 nan 0.000 0.436 21 D N -0.461 120.024 120.400 0.141 0.000 2.144 21 D HA -0.173 4.474 4.640 0.012 0.000 0.200 21 D C 1.579 177.969 176.300 0.151 0.000 0.978 21 D CA 0.897 54.967 54.000 0.116 0.000 0.833 21 D CB -0.201 40.658 40.800 0.098 0.000 0.961 21 D HN 0.167 nan 8.370 nan 0.000 0.470 22 F N 1.915 121.938 119.950 0.121 0.000 2.075 22 F HA -0.224 4.310 4.527 0.012 0.000 0.297 22 F C 2.247 178.123 175.800 0.127 0.000 1.113 22 F CA 1.097 59.182 58.000 0.141 0.000 1.218 22 F CB -0.460 38.685 39.000 0.242 0.000 0.984 22 F HN -0.248 nan 8.300 nan 0.000 0.472 23 V N 0.617 120.637 119.914 0.176 0.000 2.287 23 V HA -0.330 3.797 4.120 0.012 0.000 0.248 23 V C 2.552 178.612 176.094 -0.057 0.000 1.053 23 V CA 2.309 64.633 62.300 0.040 0.000 1.027 23 V CB -0.754 31.115 31.823 0.078 0.000 0.646 23 V HN 0.246 nan 8.190 nan 0.000 0.447 24 R N 0.244 120.732 120.500 -0.021 0.000 2.083 24 R HA -0.161 4.186 4.340 0.012 0.000 0.237 24 R C 2.383 178.649 176.300 -0.058 0.000 1.137 24 R CA 2.422 58.503 56.100 -0.032 0.000 0.951 24 R CB -1.051 29.246 30.300 -0.005 0.000 0.851 24 R HN 0.557 nan 8.270 nan 0.000 0.434 25 T N -0.411 114.083 114.554 -0.100 0.000 2.867 25 T HA -0.073 4.283 4.350 0.012 0.000 0.268 25 T C 1.758 176.354 174.700 -0.172 0.000 1.057 25 T CA 1.325 63.343 62.100 -0.137 0.000 1.136 25 T CB -0.149 68.623 68.868 -0.160 0.000 0.874 25 T HN 0.001 nan 8.240 nan 0.000 0.466 26 V N 1.421 121.193 119.914 -0.238 0.000 2.427 26 V HA -0.072 4.055 4.120 0.012 0.000 0.248 26 V C 2.408 178.550 176.094 0.081 0.000 1.051 26 V CA 1.291 63.515 62.300 -0.127 0.000 1.048 26 V CB -0.602 31.109 31.823 -0.187 0.000 0.666 26 V HN 0.449 nan 8.190 nan 0.000 0.456 27 L N -0.796 120.481 121.223 0.090 0.000 2.056 27 L HA -0.146 4.201 4.340 0.012 0.000 0.207 27 L C 2.447 179.359 176.870 0.070 0.000 1.078 27 L CA 1.141 56.072 54.840 0.152 0.000 0.749 27 L CB -0.504 41.598 42.059 0.072 0.000 0.901 27 L HN 0.241 nan 8.230 nan 0.000 0.433 28 I N -0.469 120.109 120.570 0.014 0.000 2.226 28 I HA -0.275 3.902 4.170 0.012 0.000 0.245 28 I C 2.519 178.636 176.117 0.000 0.000 1.100 28 I CA 1.397 62.694 61.300 -0.005 0.000 1.374 28 I CB -0.888 37.095 38.000 -0.028 0.000 1.057 28 I HN 0.220 nan 8.210 nan 0.000 0.413 29 L N 0.846 122.068 121.223 -0.003 0.000 2.042 29 L HA -0.218 4.129 4.340 0.012 0.000 0.210 29 L C 2.509 179.437 176.870 0.096 0.000 1.076 29 L CA 1.758 56.611 54.840 0.023 0.000 0.749 29 L CB -1.096 40.959 42.059 -0.008 0.000 0.893 29 L HN 0.167 nan 8.230 nan 0.000 0.432 30 K N -0.360 120.095 120.400 0.091 0.000 2.002 30 K HA -0.184 4.143 4.320 0.012 0.000 0.209 30 K C 2.162 178.742 176.600 -0.033 0.000 1.048 30 K CA 1.378 57.660 56.287 -0.008 0.000 0.930 30 K CB -0.343 32.056 32.500 -0.168 0.000 0.714 30 K HN 0.163 nan 8.250 nan 0.000 0.438 31 E N 1.043 121.234 120.200 -0.015 0.000 2.110 31 E HA -0.185 4.172 4.350 0.012 0.000 0.193 31 E C 1.545 178.136 176.600 -0.015 0.000 0.988 31 E CA 1.357 57.745 56.400 -0.020 0.000 0.804 31 E CB 0.060 29.755 29.700 -0.008 0.000 0.745 31 E HN 0.337 nan 8.360 nan 0.000 0.458 32 K N -1.231 119.166 120.400 -0.005 0.000 2.288 32 K HA -0.037 4.290 4.320 0.012 0.000 0.201 32 K C 1.296 177.892 176.600 -0.007 0.000 1.048 32 K CA 0.726 57.008 56.287 -0.007 0.000 0.956 32 K CB 0.114 32.610 32.500 -0.007 0.000 0.746 32 K HN 0.302 nan 8.250 nan 0.000 0.461 33 G N 0.610 109.413 108.800 0.005 0.000 2.179 33 G HA2 -0.194 3.773 3.960 0.012 0.000 0.220 33 G HA3 -0.194 3.773 3.960 0.012 0.000 0.220 33 G C 0.777 175.686 174.900 0.016 0.000 0.990 33 G CA -0.062 45.039 45.100 0.001 0.000 0.646 33 G HN 0.119 nan 8.290 nan 0.000 0.517 34 I N -0.126 120.472 120.570 0.046 0.000 2.286 34 I HA -0.030 4.147 4.170 0.012 0.000 0.245 34 I C 2.235 178.463 176.117 0.185 0.000 1.104 34 I CA 1.596 62.935 61.300 0.065 0.000 1.397 34 I CB -1.029 37.011 38.000 0.067 0.000 1.072 34 I HN 0.321 nan 8.210 nan 0.000 0.417 35 Y N 2.487 122.859 120.300 0.118 0.000 2.193 35 Y HA -0.301 4.256 4.550 0.011 0.000 0.285 35 Y C 2.293 178.327 175.900 0.224 0.000 1.166 35 Y CA 1.837 60.072 58.100 0.224 0.000 1.181 35 Y CB -0.141 38.401 38.460 0.136 0.000 0.976 35 Y HN 0.250 nan 8.280 nan 0.000 0.520 36 D N -0.365 120.165 120.400 0.217 0.000 2.178 36 D HA -0.151 4.496 4.640 0.012 0.000 0.201 36 D C 2.147 178.437 176.300 -0.017 0.000 0.980 36 D CA 1.169 55.233 54.000 0.107 0.000 0.842 36 D CB -0.222 40.601 40.800 0.039 0.000 0.948 36 D HN 0.435 nan 8.370 nan 0.000 0.472 37 R N -0.317 120.093 120.500 -0.151 0.000 2.127 37 R HA -0.147 4.200 4.340 0.012 0.000 0.238 37 R C 2.218 178.206 176.300 -0.520 0.000 1.134 37 R CA 0.954 56.751 56.100 -0.505 0.000 0.975 37 R CB -0.295 29.535 30.300 -0.782 0.000 0.865 37 R HN 0.316 nan 8.270 nan 0.000 0.447 38 Y N 0.252 120.499 120.300 -0.088 0.000 2.220 38 Y HA -0.130 4.430 4.550 0.016 0.000 0.291 38 Y C 2.233 178.354 175.900 0.369 0.000 1.129 38 Y CA 0.711 58.969 58.100 0.262 0.000 1.161 38 Y CB -0.037 38.472 38.460 0.081 0.000 0.997 38 Y HN -0.048 nan 8.280 nan 0.000 0.522 39 I N -0.140 120.594 120.570 0.274 0.000 2.179 39 I HA -0.299 3.878 4.170 0.012 0.000 0.242 39 I C 2.544 178.809 176.117 0.247 0.000 1.088 39 I CA 1.573 63.014 61.300 0.235 0.000 1.357 39 I CB -1.813 36.301 38.000 0.189 0.000 1.051 39 I HN 0.176 nan 8.210 nan 0.000 0.409 40 A N 0.263 123.174 122.820 0.151 0.000 1.902 40 A HA -0.211 4.116 4.320 0.012 0.000 0.217 40 A C 2.162 179.881 177.584 0.225 0.000 1.181 40 A CA 1.216 53.321 52.037 0.113 0.000 0.623 40 A CB -0.935 18.050 19.000 -0.025 0.000 0.818 40 A HN 0.460 nan 8.150 nan 0.000 0.443 41 W N -0.197 121.178 121.300 0.124 0.000 2.335 41 W HA -0.152 4.511 4.660 0.005 0.000 0.311 41 W C 2.431 179.065 176.519 0.191 0.000 1.213 41 W CA 1.384 58.784 57.345 0.091 0.000 1.274 41 W CB -1.218 28.344 29.460 0.169 0.000 1.148 41 W HN 0.694 nan 8.180 nan 0.000 0.498 42 H N -0.534 118.805 119.070 0.448 0.000 2.357 42 H HA -0.089 4.474 4.556 0.011 0.000 0.301 42 H C 2.167 177.536 175.328 0.067 0.000 1.082 42 H CA 2.032 58.186 56.048 0.177 0.000 1.342 42 H CB -0.519 29.259 29.762 0.026 0.000 1.389 42 H HN 0.103 nan 8.280 nan 0.000 0.511 43 G N 0.234 109.139 108.800 0.175 0.000 2.418 43 G HA2 -0.219 3.748 3.960 0.012 0.000 0.217 43 G HA3 -0.219 3.748 3.960 0.012 0.000 0.217 43 G C 1.975 176.891 174.900 0.027 0.000 1.158 43 G CA 1.114 46.259 45.100 0.075 0.000 0.771 43 G HN 0.564 nan 8.290 nan 0.000 0.545 44 A N 1.278 124.156 122.820 0.097 0.000 1.877 44 A HA 0.252 4.579 4.320 0.012 0.000 0.216 44 A C 2.834 180.520 177.584 0.171 0.000 1.186 44 A CA 2.332 54.464 52.037 0.159 0.000 0.620 44 A CB -0.882 18.247 19.000 0.215 0.000 0.822 44 A HN 0.810 nan 8.150 nan 0.000 0.443 45 A N -0.537 122.306 122.820 0.038 0.000 1.933 45 A HA 0.101 4.428 4.320 0.012 0.000 0.218 45 A C 2.371 179.859 177.584 -0.160 0.000 1.175 45 A CA 1.905 53.896 52.037 -0.075 0.000 0.628 45 A CB -1.345 17.357 19.000 -0.496 0.000 0.814 45 A HN 0.790 nan 8.150 nan 0.000 0.444 46 G N -0.753 107.908 108.800 -0.232 0.000 2.471 46 G HA2 -0.159 3.808 3.960 0.012 0.000 0.219 46 G HA3 -0.159 3.808 3.960 0.012 0.000 0.219 46 G C 1.512 176.270 174.900 -0.238 0.000 1.125 46 G CA 0.942 45.909 45.100 -0.222 0.000 0.775 46 G HN 0.577 nan 8.290 nan 0.000 0.548 47 K N -0.809 119.487 120.400 -0.173 0.000 2.374 47 K HA 0.184 4.511 4.320 0.012 0.000 0.196 47 K C -0.351 176.053 176.600 -0.327 0.000 1.023 47 K CA -0.562 55.590 56.287 -0.224 0.000 1.103 47 K CB 0.310 32.779 32.500 -0.052 0.000 0.848 47 K HN 0.253 nan 8.250 nan 0.000 0.528 48 F N 3.218 122.928 119.950 -0.400 0.000 2.377 48 F HA 0.128 4.663 4.527 0.015 0.000 0.360 48 F C -0.014 175.556 175.800 -0.382 0.000 1.147 48 F CA -0.807 56.971 58.000 -0.370 0.000 1.170 48 F CB 0.036 38.833 39.000 -0.337 0.000 1.339 48 F HN 0.035 nan 8.300 nan 0.000 0.552 49 H N 2.973 121.822 119.070 -0.368 0.000 2.610 49 H HA 0.242 4.806 4.556 0.013 0.000 0.336 49 H C 0.206 175.343 175.328 -0.318 0.000 1.087 49 H CA 0.040 55.933 56.048 -0.258 0.000 1.405 49 H CB 1.195 30.840 29.762 -0.194 0.000 1.460 49 H HN 0.499 nan 8.280 nan 0.000 0.538 50 T N 2.122 116.666 114.554 -0.016 0.000 2.977 50 T HA 0.323 4.680 4.350 0.012 0.000 0.346 50 T C -2.767 171.957 174.700 0.040 0.000 1.140 50 T CA -1.797 60.303 62.100 -0.000 0.000 1.040 50 T CB 1.889 70.802 68.868 0.074 0.000 1.046 50 T HN 0.331 nan 8.240 nan 0.000 0.494 51 P HA 0.489 nan 4.420 nan 0.000 0.284 51 P C -2.868 174.397 177.300 -0.059 0.000 1.292 51 P CA -2.159 60.927 63.100 -0.023 0.000 0.800 51 P CB -0.151 31.549 31.700 0.001 0.000 1.188 52 P HA 0.035 nan 4.420 nan 0.000 0.265 52 P C 1.049 178.295 177.300 -0.091 0.000 1.187 52 P CA 1.691 64.731 63.100 -0.099 0.000 0.766 52 P CB -0.333 31.299 31.700 -0.114 0.000 0.820 53 G N 1.150 109.871 108.800 -0.132 0.000 2.267 53 G HA2 -0.280 3.687 3.960 0.012 0.000 0.257 53 G HA3 -0.280 3.687 3.960 0.012 0.000 0.257 53 G C 0.718 175.490 174.900 -0.213 0.000 0.998 53 G CA 0.435 45.434 45.100 -0.168 0.000 0.620 53 G HN 0.772 nan 8.290 nan 0.000 0.529 54 S N -0.496 115.097 115.700 -0.179 0.000 2.626 54 S HA 0.456 4.933 4.470 0.012 0.000 0.257 54 S C 1.030 175.484 174.600 -0.242 0.000 1.288 54 S CA 0.727 58.839 58.200 -0.146 0.000 0.980 54 S CB 1.052 64.222 63.200 -0.049 0.000 0.975 54 S HN 0.161 nan 8.310 nan 0.000 0.577 55 D N -0.020 120.298 120.400 -0.137 0.000 2.367 55 D HA 0.180 4.827 4.640 0.012 0.000 0.207 55 D C 0.273 176.577 176.300 0.007 0.000 1.034 55 D CA 0.230 54.155 54.000 -0.125 0.000 0.861 55 D CB 0.229 40.947 40.800 -0.137 0.000 0.943 55 D HN 0.414 nan 8.370 nan 0.000 0.515 56 R N 1.291 121.820 120.500 0.049 0.000 2.490 56 R HA 0.333 4.680 4.340 0.012 0.000 0.278 56 R C 0.557 176.958 176.300 0.168 0.000 1.069 56 R CA -0.242 55.909 56.100 0.086 0.000 1.080 56 R CB 0.733 31.078 30.300 0.076 0.000 1.030 56 R HN 0.128 nan 8.270 nan 0.000 0.491 57 N N 0.145 118.902 118.700 0.095 0.000 2.509 57 N HA 0.222 4.969 4.740 0.012 0.000 0.280 57 N C 0.151 175.675 175.510 0.025 0.000 1.306 57 N CA -0.626 52.425 53.050 0.002 0.000 0.782 57 N CB 1.691 40.096 38.487 -0.138 0.000 1.493 57 N HN 0.421 nan 8.380 nan 0.000 0.498 58 A N 0.242 123.088 122.820 0.042 0.000 1.948 58 A HA -0.048 4.279 4.320 0.012 0.000 0.220 58 A C 1.836 179.220 177.584 -0.335 0.000 1.177 58 A CA 2.431 54.469 52.037 0.001 0.000 0.636 58 A CB -0.886 18.179 19.000 0.108 0.000 0.815 58 A HN 0.835 nan 8.150 nan 0.000 0.449 59 A N -2.281 120.150 122.820 -0.647 0.000 2.288 59 A HA 0.479 4.806 4.320 0.012 0.000 0.216 59 A C 0.567 177.832 177.584 -0.532 0.000 1.199 59 A CA 0.314 51.659 52.037 -1.153 0.000 0.891 59 A CB 0.084 17.684 19.000 -2.333 0.000 0.923 59 A HN 0.616 nan 8.150 nan 0.000 0.500 60 H N -3.479 115.573 119.070 -0.030 0.000 2.960 60 H HA 0.590 5.153 4.556 0.011 0.000 0.338 60 H C 0.081 175.439 175.328 0.050 0.000 1.261 60 H CA -0.973 55.147 56.048 0.121 0.000 1.136 60 H CB 0.428 30.243 29.762 0.088 0.000 1.875 60 H HN 0.050 nan 8.280 nan 0.000 0.550 61 M N -0.255 119.452 119.600 0.178 0.000 2.503 61 M HA -0.246 4.241 4.480 0.012 0.000 0.199 61 M C -0.308 175.995 176.300 0.005 0.000 0.466 61 M CA 1.097 56.390 55.300 -0.012 0.000 0.510 61 M CB -1.567 30.964 32.600 -0.115 0.000 1.858 61 M HN 0.515 nan 8.290 nan 0.000 0.799 62 S N -2.242 113.513 115.700 0.091 0.000 2.656 62 S HA 0.451 4.928 4.470 0.012 0.000 0.265 62 S C 0.671 175.397 174.600 0.210 0.000 1.132 62 S CA -0.061 58.225 58.200 0.143 0.000 0.819 62 S CB 1.191 64.480 63.200 0.149 0.000 1.119 62 S HN 0.231 nan 8.310 nan 0.000 0.476 63 S N 1.200 117.054 115.700 0.256 0.000 2.387 63 S HA -0.120 4.357 4.470 0.012 0.000 0.230 63 S C 1.906 176.798 174.600 0.486 0.000 1.035 63 S CA 1.600 60.005 58.200 0.341 0.000 1.014 63 S CB -0.654 62.676 63.200 0.218 0.000 0.836 63 S HN 0.930 nan 8.310 nan 0.000 0.466 64 A N 0.731 123.783 122.820 0.387 0.000 2.172 64 A HA 0.060 4.387 4.320 0.012 0.000 0.216 64 A C 1.629 179.409 177.584 0.326 0.000 1.154 64 A CA 0.563 52.809 52.037 0.349 0.000 0.701 64 A CB -0.822 18.332 19.000 0.258 0.000 0.789 64 A HN 0.474 nan 8.150 nan 0.000 0.465 65 F N 0.798 120.836 119.950 0.146 0.000 2.063 65 F HA -0.274 4.260 4.527 0.012 0.000 0.298 65 F C 1.771 177.693 175.800 0.204 0.000 1.109 65 F CA 2.170 60.235 58.000 0.108 0.000 1.212 65 F CB -0.435 38.556 39.000 -0.015 0.000 0.973 65 F HN 0.201 nan 8.300 nan 0.000 0.480 66 L N 0.636 121.723 121.223 -0.225 0.000 2.005 66 L HA -0.115 4.232 4.340 0.012 0.000 0.207 66 L C -0.310 176.474 176.870 -0.144 0.000 1.072 66 L CA 1.431 55.963 54.840 -0.513 0.000 0.744 66 L CB -2.122 39.315 42.059 -1.035 0.000 0.895 66 L HN 0.140 nan 8.230 nan 0.000 0.433 67 P HA -0.220 nan 4.420 nan 0.000 0.221 67 P C 1.296 178.739 177.300 0.238 0.000 1.150 67 P CA 1.296 64.556 63.100 0.267 0.000 0.800 67 P CB -0.081 31.704 31.700 0.143 0.000 0.787 68 W N 1.057 122.393 121.300 0.060 0.000 2.378 68 W HA -0.171 4.496 4.660 0.011 0.000 0.313 68 W C 2.344 178.887 176.519 0.041 0.000 1.197 68 W CA 1.716 59.104 57.345 0.071 0.000 1.304 68 W CB -0.881 28.538 29.460 -0.068 0.000 1.148 68 W HN 0.029 nan 8.180 nan 0.000 0.494 69 H N -0.937 118.353 119.070 0.367 0.000 2.457 69 H HA -0.042 4.522 4.556 0.013 0.000 0.294 69 H C 2.144 177.618 175.328 0.244 0.000 1.064 69 H CA 1.893 58.106 56.048 0.276 0.000 1.330 69 H CB -0.243 29.518 29.762 -0.003 0.000 1.395 69 H HN 0.112 nan 8.280 nan 0.000 0.541 70 R N 0.727 121.432 120.500 0.342 0.000 2.075 70 R HA -0.161 4.186 4.340 0.012 0.000 0.232 70 R C 2.069 178.467 176.300 0.164 0.000 1.126 70 R CA 1.634 57.942 56.100 0.347 0.000 0.963 70 R CB 0.098 30.695 30.300 0.496 0.000 0.858 70 R HN 0.218 nan 8.270 nan 0.000 0.435 71 E N -0.186 120.003 120.200 -0.017 0.000 2.077 71 E HA -0.238 4.119 4.350 0.012 0.000 0.193 71 E C 1.678 178.044 176.600 -0.391 0.000 0.989 71 E CA 1.493 57.701 56.400 -0.321 0.000 0.800 71 E CB -0.562 28.752 29.700 -0.644 0.000 0.746 71 E HN 0.459 nan 8.360 nan 0.000 0.452 72 Y N 0.752 120.768 120.300 -0.474 0.000 2.114 72 Y HA -0.206 4.350 4.550 0.010 0.000 0.282 72 Y C 1.957 177.971 175.900 0.191 0.000 1.165 72 Y CA 2.108 60.103 58.100 -0.174 0.000 1.148 72 Y CB -0.306 38.111 38.460 -0.071 0.000 0.972 72 Y HN 0.078 nan 8.280 nan 0.000 0.504 73 L N -0.928 120.474 121.223 0.299 0.000 2.056 73 L HA -0.198 4.149 4.340 0.012 0.000 0.207 73 L C 2.427 179.377 176.870 0.134 0.000 1.078 73 L CA 1.161 56.163 54.840 0.268 0.000 0.749 73 L CB -0.802 41.434 42.059 0.296 0.000 0.901 73 L HN 0.330 nan 8.230 nan 0.000 0.433 74 L N 0.180 121.434 121.223 0.052 0.000 2.012 74 L HA -0.208 4.139 4.340 0.012 0.000 0.210 74 L C 2.779 179.655 176.870 0.010 0.000 1.073 74 L CA 1.689 56.535 54.840 0.010 0.000 0.748 74 L CB -0.475 41.607 42.059 0.038 0.000 0.891 74 L HN 0.077 nan 8.230 nan 0.000 0.431 75 R N -1.338 119.159 120.500 -0.006 0.000 2.096 75 R HA -0.243 4.104 4.340 0.012 0.000 0.240 75 R C 2.297 178.710 176.300 0.188 0.000 1.139 75 R CA 2.083 58.239 56.100 0.093 0.000 0.952 75 R CB -0.915 29.441 30.300 0.094 0.000 0.854 75 R HN 0.408 nan 8.270 nan 0.000 0.436 76 F N 1.742 121.640 119.950 -0.087 0.000 2.134 76 F HA -0.182 4.352 4.527 0.011 0.000 0.299 76 F C 2.421 178.069 175.800 -0.254 0.000 1.097 76 F CA 1.706 59.412 58.000 -0.490 0.000 1.264 76 F CB -0.118 38.435 39.000 -0.745 0.000 1.001 76 F HN 0.010 nan 8.300 nan 0.000 0.479 77 E N -0.161 120.028 120.200 -0.017 0.000 2.150 77 E HA -0.205 4.152 4.350 0.012 0.000 0.193 77 E C 2.353 178.901 176.600 -0.087 0.000 0.985 77 E CA 0.913 57.285 56.400 -0.047 0.000 0.814 77 E CB -0.038 29.659 29.700 -0.006 0.000 0.752 77 E HN 0.397 nan 8.360 nan 0.000 0.466 78 R N 0.331 120.796 120.500 -0.058 0.000 2.092 78 R HA -0.107 4.240 4.340 0.012 0.000 0.231 78 R C 1.866 178.120 176.300 -0.076 0.000 1.119 78 R CA 1.428 57.503 56.100 -0.041 0.000 0.970 78 R CB -0.058 30.236 30.300 -0.011 0.000 0.864 78 R HN 0.186 nan 8.270 nan 0.000 0.440 79 D N 0.684 121.009 120.400 -0.125 0.000 2.117 79 D HA -0.106 4.541 4.640 0.012 0.000 0.198 79 D C 1.967 178.137 176.300 -0.215 0.000 0.982 79 D CA 0.953 54.861 54.000 -0.153 0.000 0.828 79 D CB -0.084 40.614 40.800 -0.169 0.000 0.967 79 D HN 0.141 nan 8.370 nan 0.000 0.464 80 L N 0.252 121.283 121.223 -0.318 0.000 2.012 80 L HA -0.224 4.123 4.340 0.012 0.000 0.210 80 L C 2.527 179.321 176.870 -0.126 0.000 1.073 80 L CA 1.116 55.800 54.840 -0.261 0.000 0.748 80 L CB -0.377 41.533 42.059 -0.248 0.000 0.891 80 L HN -0.014 nan 8.230 nan 0.000 0.431 81 Q N -0.323 119.424 119.800 -0.088 0.000 2.181 81 Q HA -0.181 4.166 4.340 0.012 0.000 0.205 81 Q C 2.302 178.276 176.000 -0.043 0.000 0.980 81 Q CA 1.772 57.549 55.803 -0.043 0.000 0.862 81 Q CB -0.038 28.685 28.738 -0.025 0.000 0.905 81 Q HN 0.344 nan 8.270 nan 0.000 0.429 82 S N -0.587 115.079 115.700 -0.056 0.000 2.428 82 S HA -0.035 4.442 4.470 0.012 0.000 0.230 82 S C 1.465 176.039 174.600 -0.045 0.000 1.014 82 S CA 0.647 58.820 58.200 -0.044 0.000 0.957 82 S CB 0.001 63.175 63.200 -0.043 0.000 0.784 82 S HN 0.336 nan 8.310 nan 0.000 0.499 83 I N 0.893 121.427 120.570 -0.060 0.000 2.494 83 I HA 0.130 4.307 4.170 0.012 0.000 0.250 83 I C 0.786 176.880 176.117 -0.038 0.000 1.112 83 I CA 0.904 62.173 61.300 -0.053 0.000 1.438 83 I CB -0.813 37.143 38.000 -0.074 0.000 1.111 83 I HN 0.233 nan 8.210 nan 0.000 0.431 84 N N 1.592 120.270 118.700 -0.036 0.000 2.571 84 N HA 0.207 4.954 4.740 0.012 0.000 0.286 84 N C -2.224 173.281 175.510 -0.009 0.000 1.138 84 N CA -0.972 52.068 53.050 -0.017 0.000 0.859 84 N CB 2.200 40.683 38.487 -0.007 0.000 1.414 84 N HN -0.221 nan 8.380 nan 0.000 0.529 85 P HA -0.084 nan 4.420 nan 0.000 0.231 85 P C 0.224 177.529 177.300 0.009 0.000 1.158 85 P CA 0.887 63.985 63.100 -0.005 0.000 0.763 85 P CB 0.450 32.143 31.700 -0.012 0.000 0.805 86 E N -0.425 119.785 120.200 0.017 0.000 2.442 86 E HA 0.069 4.426 4.350 0.012 0.000 0.195 86 E C 0.508 177.140 176.600 0.053 0.000 1.030 86 E CA 0.039 56.457 56.400 0.030 0.000 0.869 86 E CB 0.001 29.718 29.700 0.029 0.000 0.857 86 E HN 0.140 nan 8.360 nan 0.000 0.505 87 V N 2.367 122.317 119.914 0.060 0.000 2.432 87 V HA 0.229 4.356 4.120 0.012 0.000 0.275 87 V C 0.527 176.687 176.094 0.111 0.000 1.043 87 V CA -0.210 62.156 62.300 0.109 0.000 0.925 87 V CB 1.243 33.137 31.823 0.118 0.000 0.985 87 V HN 0.173 nan 8.190 nan 0.000 0.466 88 T N 2.774 117.409 114.554 0.136 0.000 2.910 88 T HA 0.613 4.970 4.350 0.012 0.000 0.287 88 T C -0.444 174.351 174.700 0.160 0.000 1.050 88 T CA -0.828 61.336 62.100 0.108 0.000 1.011 88 T CB 1.546 70.449 68.868 0.059 0.000 1.195 88 T HN 0.374 nan 8.240 nan 0.000 0.540 89 L N 2.461 123.756 121.223 0.122 0.000 2.315 89 L HA 0.388 4.735 4.340 0.012 0.000 0.283 89 L C -2.333 174.584 176.870 0.077 0.000 1.089 89 L CA -2.103 52.834 54.840 0.162 0.000 0.833 89 L CB 1.160 43.335 42.059 0.194 0.000 1.170 89 L HN 0.553 nan 8.230 nan 0.000 0.442 90 P HA 0.252 nan 4.420 nan 0.000 0.278 90 P C -1.764 175.593 177.300 0.094 0.000 1.266 90 P CA -0.103 62.956 63.100 -0.069 0.000 0.807 90 P CB 0.677 32.227 31.700 -0.251 0.000 1.094 91 Y N -2.289 118.042 120.300 0.053 0.000 2.446 91 Y HA 0.666 5.223 4.550 0.011 0.000 0.345 91 Y C -1.283 174.665 175.900 0.080 0.000 0.984 91 Y CA -1.468 56.684 58.100 0.085 0.000 1.058 91 Y CB 0.951 39.441 38.460 0.050 0.000 1.220 91 Y HN 0.364 nan 8.280 nan 0.000 0.455 92 W N 5.271 126.594 121.300 0.039 0.000 2.311 92 W HA 0.406 5.072 4.660 0.011 0.000 0.317 92 W C -0.575 175.850 176.519 -0.156 0.000 1.065 92 W CA -1.601 55.707 57.345 -0.062 0.000 1.364 92 W CB 1.035 30.511 29.460 0.026 0.000 1.233 92 W HN 0.838 nan 8.180 nan 0.000 0.409 93 E N 7.376 127.469 120.200 -0.178 0.000 1.852 93 E HA -0.021 4.336 4.350 0.012 0.000 0.276 93 E C 1.139 177.348 176.600 -0.652 0.000 1.163 93 E CA -0.308 55.809 56.400 -0.471 0.000 1.117 93 E CB -0.182 29.412 29.700 -0.178 0.000 1.124 93 E HN 0.703 nan 8.360 nan 0.000 0.458 94 W N 3.894 124.664 121.300 -0.883 0.000 2.364 94 W HA -0.193 4.473 4.660 0.011 0.000 0.281 94 W C 1.230 177.444 176.519 -0.508 0.000 1.219 94 W CA 0.777 57.502 57.345 -1.033 0.000 1.220 94 W CB -0.534 28.025 29.460 -1.502 0.000 1.127 94 W HN 0.454 nan 8.180 nan 0.000 0.556 95 E N 2.011 122.103 120.200 -0.179 0.000 2.265 95 E HA -0.195 4.162 4.350 0.012 0.000 0.196 95 E C 1.773 178.325 176.600 -0.079 0.000 0.996 95 E CA 2.138 58.507 56.400 -0.051 0.000 0.832 95 E CB -1.045 28.593 29.700 -0.105 0.000 0.756 95 E HN 0.364 nan 8.360 nan 0.000 0.491 96 T N -1.436 113.052 114.554 -0.110 0.000 2.976 96 T HA -0.021 4.336 4.350 0.012 0.000 0.257 96 T C 1.393 176.084 174.700 -0.015 0.000 1.051 96 T CA 0.734 62.803 62.100 -0.051 0.000 1.141 96 T CB -0.101 68.740 68.868 -0.045 0.000 0.881 96 T HN -0.110 nan 8.240 nan 0.000 0.461 97 D N 2.179 122.579 120.400 -0.001 0.000 2.218 97 D HA 0.109 4.756 4.640 0.012 0.000 0.204 97 D C 2.296 178.600 176.300 0.007 0.000 0.976 97 D CA 1.165 55.205 54.000 0.066 0.000 0.853 97 D CB -0.539 40.389 40.800 0.214 0.000 0.939 97 D HN 0.564 nan 8.370 nan 0.000 0.481 98 A N 0.404 123.192 122.820 -0.054 0.000 2.070 98 A HA -0.212 4.115 4.320 0.012 0.000 0.220 98 A C 1.972 179.541 177.584 -0.026 0.000 1.159 98 A CA 1.162 53.151 52.037 -0.081 0.000 0.656 98 A CB -0.438 18.507 19.000 -0.092 0.000 0.800 98 A HN 0.258 nan 8.150 nan 0.000 0.453 99 Q N -0.858 118.939 119.800 -0.006 0.000 2.311 99 Q HA 0.100 4.447 4.340 0.012 0.000 0.203 99 Q C 0.410 176.426 176.000 0.026 0.000 0.954 99 Q CA 0.059 55.867 55.803 0.009 0.000 0.885 99 Q CB -0.162 28.581 28.738 0.008 0.000 0.963 99 Q HN 0.679 nan 8.270 nan 0.000 0.471 100 M N 0.689 120.312 119.600 0.039 0.000 2.250 100 M HA -0.089 4.398 4.480 0.012 0.000 0.325 100 M C 1.259 177.598 176.300 0.064 0.000 1.084 100 M CA 0.066 55.401 55.300 0.059 0.000 1.161 100 M CB 0.459 33.110 32.600 0.084 0.000 1.481 100 M HN -0.046 nan 8.290 nan 0.000 0.449 101 Q N 1.500 121.340 119.800 0.067 0.000 2.050 101 Q HA -0.140 4.207 4.340 0.012 0.000 0.202 101 Q C -0.223 175.831 176.000 0.090 0.000 0.980 101 Q CA 1.779 57.623 55.803 0.068 0.000 0.840 101 Q CB 0.212 28.987 28.738 0.062 0.000 0.898 101 Q HN 0.606 nan 8.270 nan 0.000 0.424 102 D N -1.535 118.931 120.400 0.109 0.000 2.389 102 D HA 0.259 4.906 4.640 0.012 0.000 0.256 102 D C -2.276 174.132 176.300 0.180 0.000 1.239 102 D CA -2.210 51.878 54.000 0.146 0.000 0.925 102 D CB 1.507 42.388 40.800 0.136 0.000 1.145 102 D HN -0.073 nan 8.370 nan 0.000 0.542 103 P HA -0.130 nan 4.420 nan 0.000 0.219 103 P C 1.252 178.753 177.300 0.335 0.000 1.146 103 P CA 0.931 64.165 63.100 0.222 0.000 0.808 103 P CB 0.199 31.965 31.700 0.110 0.000 0.779 104 S N -1.441 114.459 115.700 0.333 0.000 2.547 104 S HA -0.120 4.357 4.470 0.012 0.000 0.235 104 S C 1.539 176.346 174.600 0.345 0.000 0.980 104 S CA 0.718 59.093 58.200 0.292 0.000 0.941 104 S CB -0.799 62.594 63.200 0.322 0.000 0.763 104 S HN 0.128 nan 8.310 nan 0.000 0.532 105 Q N 1.386 121.363 119.800 0.296 0.000 2.319 105 Q HA 0.318 4.665 4.340 0.012 0.000 0.202 105 Q C 0.611 176.759 176.000 0.247 0.000 0.896 105 Q CA 0.030 55.980 55.803 0.246 0.000 0.942 105 Q CB 0.110 28.950 28.738 0.169 0.000 1.083 105 Q HN 0.595 nan 8.270 nan 0.000 0.510 106 S N 0.674 116.564 115.700 0.316 0.000 2.568 106 S HA -0.023 4.454 4.470 0.012 0.000 0.282 106 S C 1.174 175.852 174.600 0.131 0.000 1.338 106 S CA -0.048 58.275 58.200 0.205 0.000 1.045 106 S CB 0.829 64.155 63.200 0.211 0.000 0.873 106 S HN 0.247 nan 8.310 nan 0.000 0.516 107 Q N 2.364 122.183 119.800 0.032 0.000 2.439 107 Q HA -0.095 4.252 4.340 0.012 0.000 0.211 107 Q C 1.662 177.610 176.000 -0.087 0.000 0.978 107 Q CA 0.922 56.717 55.803 -0.014 0.000 0.897 107 Q CB -0.292 28.409 28.738 -0.063 0.000 0.956 107 Q HN 0.842 nan 8.270 nan 0.000 0.483 108 I N -0.684 119.743 120.570 -0.238 0.000 2.493 108 I HA -0.188 3.989 4.170 0.012 0.000 0.254 108 I C 0.830 176.743 176.117 -0.340 0.000 1.160 108 I CA 1.245 62.306 61.300 -0.398 0.000 1.445 108 I CB 0.095 37.516 38.000 -0.965 0.000 1.086 108 I HN 0.209 nan 8.210 nan 0.000 0.433 109 W N 1.076 122.428 121.300 0.087 0.000 3.353 109 W HA 0.262 4.929 4.660 0.011 0.000 0.304 109 W C 1.474 178.085 176.519 0.154 0.000 1.273 109 W CA -0.065 57.364 57.345 0.140 0.000 1.773 109 W CB -0.718 28.856 29.460 0.190 0.000 1.095 109 W HN 0.058 nan 8.180 nan 0.000 0.676 110 S N 0.708 116.571 115.700 0.272 0.000 2.569 110 S HA 0.223 4.700 4.470 0.012 0.000 0.274 110 S C 1.427 176.153 174.600 0.209 0.000 1.353 110 S CA 0.035 58.359 58.200 0.208 0.000 1.023 110 S CB 1.509 64.789 63.200 0.133 0.000 0.876 110 S HN 0.219 nan 8.310 nan 0.000 0.540 111 A N 1.246 124.156 122.820 0.149 0.000 2.070 111 A HA -0.049 4.278 4.320 0.012 0.000 0.220 111 A C 1.444 179.082 177.584 0.089 0.000 1.159 111 A CA 1.442 53.544 52.037 0.109 0.000 0.656 111 A CB -1.036 18.008 19.000 0.073 0.000 0.800 111 A HN 0.997 nan 8.150 nan 0.000 0.453 112 D N -3.532 116.937 120.400 0.114 0.000 2.328 112 D HA 0.209 4.856 4.640 0.012 0.000 0.221 112 D C 0.692 177.132 176.300 0.232 0.000 1.072 112 D CA 0.010 54.077 54.000 0.112 0.000 0.850 112 D CB 0.046 40.899 40.800 0.088 0.000 0.922 112 D HN 0.333 nan 8.370 nan 0.000 0.516 113 F N -0.204 119.770 119.950 0.040 0.000 2.102 113 F HA 0.336 4.870 4.527 0.012 0.000 0.254 113 F C 1.185 177.101 175.800 0.193 0.000 0.975 113 F CA 0.183 58.232 58.000 0.082 0.000 1.176 113 F CB 0.366 39.379 39.000 0.020 0.000 1.358 113 F HN -0.198 nan 8.300 nan 0.000 0.728 114 M N 0.409 120.070 119.600 0.102 0.000 2.379 114 M HA 0.396 4.883 4.480 0.012 0.000 0.265 114 M C 0.713 177.215 176.300 0.337 0.000 1.095 114 M CA 0.946 56.325 55.300 0.130 0.000 1.075 114 M CB -0.360 32.182 32.600 -0.098 0.000 1.443 114 M HN 0.288 nan 8.290 nan 0.000 0.519 115 G N 0.179 109.169 108.800 0.316 0.000 2.746 115 G HA2 0.005 3.972 3.960 0.012 0.000 0.685 115 G HA3 0.005 3.972 3.960 0.012 0.000 0.685 115 G C -0.032 175.112 174.900 0.408 0.000 1.350 115 G CA -0.601 44.668 45.100 0.282 0.000 0.837 115 G HN 0.562 nan 8.290 nan 0.000 0.564 116 G N -0.752 108.196 108.800 0.246 0.000 2.574 116 G HA2 0.562 4.529 3.960 0.012 0.000 0.248 116 G HA3 0.562 4.529 3.960 0.012 0.000 0.248 116 G C 0.522 175.344 174.900 -0.130 0.000 1.422 116 G CA 0.228 45.433 45.100 0.176 0.000 1.051 116 G HN 0.999 nan 8.290 nan 0.000 0.560 117 N N -1.145 117.321 118.700 -0.390 0.000 2.354 117 N HA 0.331 5.078 4.740 0.012 0.000 0.246 117 N C 0.792 176.032 175.510 -0.451 0.000 1.285 117 N CA -0.028 52.466 53.050 -0.926 0.000 0.925 117 N CB 0.377 38.367 38.487 -0.829 0.000 1.174 117 N HN 0.495 nan 8.380 nan 0.000 0.478 118 G N 0.244 108.804 108.800 -0.400 0.000 2.569 118 G HA2 0.020 3.987 3.960 0.012 0.000 0.249 118 G HA3 0.020 3.987 3.960 0.012 0.000 0.249 118 G C -0.491 174.332 174.900 -0.129 0.000 1.216 118 G CA -0.397 44.627 45.100 -0.126 0.000 0.845 118 G HN 0.775 nan 8.290 nan 0.000 0.568 119 N N 1.610 120.222 118.700 -0.147 0.000 2.426 119 N HA 0.282 5.029 4.740 0.012 0.000 0.257 119 N C -1.290 173.957 175.510 -0.439 0.000 1.002 119 N CA -2.010 50.905 53.050 -0.225 0.000 0.942 119 N CB 2.132 40.533 38.487 -0.142 0.000 1.112 119 N HN 0.093 nan 8.380 nan 0.000 0.499 120 P HA -0.148 nan 4.420 nan 0.000 0.218 120 P C 0.978 177.983 177.300 -0.491 0.000 1.148 120 P CA 1.232 63.803 63.100 -0.882 0.000 0.822 120 P CB 0.262 31.616 31.700 -0.576 0.000 0.784 121 I N -0.981 119.412 120.570 -0.295 0.000 3.059 121 I HA -0.051 4.126 4.170 0.012 0.000 0.270 121 I C 1.534 177.560 176.117 -0.152 0.000 1.238 121 I CA 0.990 62.180 61.300 -0.183 0.000 1.478 121 I CB -0.337 37.584 38.000 -0.131 0.000 1.097 121 I HN -0.127 nan 8.210 nan 0.000 0.455 122 K N 0.459 120.754 120.400 -0.174 0.000 2.493 122 K HA 0.125 4.452 4.320 0.012 0.000 0.207 122 K C -0.480 176.054 176.600 -0.110 0.000 1.033 122 K CA 0.040 56.257 56.287 -0.116 0.000 1.161 122 K CB 0.330 32.779 32.500 -0.083 0.000 0.873 122 K HN -0.003 nan 8.250 nan 0.000 0.491 123 D N -0.865 119.426 120.400 -0.180 0.000 3.099 123 D HA -0.196 4.451 4.640 0.012 0.000 0.213 123 D C -0.839 175.527 176.300 0.111 0.000 1.121 123 D CA 0.808 54.778 54.000 -0.050 0.000 0.951 123 D CB -1.340 39.483 40.800 0.038 0.000 1.102 123 D HN 0.346 nan 8.370 nan 0.000 0.423 124 F N -2.081 117.829 119.950 -0.067 0.000 2.986 124 F HA -0.223 4.311 4.527 0.011 0.000 0.309 124 F C 0.151 175.904 175.800 -0.079 0.000 0.884 124 F CA 0.062 58.003 58.000 -0.099 0.000 1.263 124 F CB -1.565 37.367 39.000 -0.113 0.000 1.315 124 F HN 0.138 nan 8.300 nan 0.000 0.595 125 I N 1.479 122.071 120.570 0.036 0.000 2.310 125 I HA 0.202 4.379 4.170 0.012 0.000 0.287 125 I C 0.406 176.535 176.117 0.020 0.000 1.073 125 I CA -0.840 60.485 61.300 0.042 0.000 1.216 125 I CB 0.588 38.608 38.000 0.033 0.000 1.415 125 I HN -0.094 nan 8.210 nan 0.000 0.480 126 V N 6.940 126.869 119.914 0.027 0.000 2.800 126 V HA -0.186 3.941 4.120 0.012 0.000 0.299 126 V C 1.170 177.283 176.094 0.033 0.000 1.151 126 V CA 0.940 63.251 62.300 0.018 0.000 1.297 126 V CB -0.332 31.524 31.823 0.055 0.000 0.835 126 V HN 0.819 nan 8.190 nan 0.000 0.484 127 D N 1.853 122.259 120.400 0.011 0.000 2.503 127 D HA 0.079 4.726 4.640 0.012 0.000 0.218 127 D C 0.496 176.806 176.300 0.017 0.000 1.183 127 D CA 0.252 54.260 54.000 0.014 0.000 0.827 127 D CB 0.716 41.513 40.800 -0.005 0.000 1.034 127 D HN 0.660 nan 8.370 nan 0.000 0.510 128 T N -2.709 111.861 114.554 0.027 0.000 2.907 128 T HA 0.634 4.991 4.350 0.012 0.000 0.292 128 T C 0.530 175.257 174.700 0.046 0.000 1.043 128 T CA -0.154 61.967 62.100 0.035 0.000 1.003 128 T CB 2.472 71.368 68.868 0.046 0.000 1.084 128 T HN 0.434 nan 8.240 nan 0.000 0.483 129 G N 2.232 111.046 108.800 0.023 0.000 2.756 129 G HA2 -0.039 3.928 3.960 0.012 0.000 0.678 129 G HA3 -0.039 3.928 3.960 0.012 0.000 0.678 129 G C -2.392 172.417 174.900 -0.150 0.000 1.349 129 G CA -0.428 44.663 45.100 -0.015 0.000 0.847 129 G HN 0.666 nan 8.290 nan 0.000 0.548 130 P HA 0.122 nan 4.420 nan 0.000 0.225 130 P C 0.970 177.743 177.300 -0.878 0.000 1.148 130 P CA 1.234 63.907 63.100 -0.712 0.000 0.779 130 P CB -0.070 30.992 31.700 -1.062 0.000 0.780 131 F N -1.859 117.989 119.950 -0.171 0.000 2.698 131 F HA 0.435 4.968 4.527 0.011 0.000 0.304 131 F C 1.220 177.003 175.800 -0.028 0.000 1.108 131 F CA -0.918 56.922 58.000 -0.267 0.000 1.263 131 F CB -0.509 38.017 39.000 -0.791 0.000 1.013 131 F HN -0.219 nan 8.300 nan 0.000 0.532 132 A N 1.110 123.986 122.820 0.094 0.000 2.448 132 A HA 0.581 4.908 4.320 0.012 0.000 0.239 132 A C 0.742 178.420 177.584 0.155 0.000 1.080 132 A CA -0.073 52.029 52.037 0.109 0.000 0.779 132 A CB -0.043 18.989 19.000 0.053 0.000 1.026 132 A HN 0.363 nan 8.150 nan 0.000 0.499 133 A N 0.016 122.916 122.820 0.135 0.000 2.546 133 A HA 0.485 4.812 4.320 0.012 0.000 0.243 133 A C 1.563 179.204 177.584 0.096 0.000 1.063 133 A CA 0.905 53.020 52.037 0.130 0.000 0.757 133 A CB -0.719 18.337 19.000 0.093 0.000 0.991 133 A HN 2.724 nan 8.150 nan 0.000 0.503 134 G N 1.916 110.773 108.800 0.096 0.000 2.259 134 G HA2 -0.206 3.761 3.960 0.012 0.000 0.217 134 G HA3 -0.206 3.761 3.960 0.012 0.000 0.217 134 G C 0.944 175.887 174.900 0.071 0.000 1.001 134 G CA 0.447 45.586 45.100 0.065 0.000 0.627 134 G HN 0.753 nan 8.290 nan 0.000 0.501 135 R N -1.247 119.320 120.500 0.112 0.000 2.476 135 R HA 0.267 4.614 4.340 0.012 0.000 0.276 135 R C -0.196 176.252 176.300 0.246 0.000 0.941 135 R CA 0.072 56.242 56.100 0.117 0.000 1.088 135 R CB 0.924 31.257 30.300 0.056 0.000 1.216 135 R HN 0.370 nan 8.270 nan 0.000 0.533 136 W N 2.277 123.599 121.300 0.035 0.000 3.268 136 W HA 0.131 4.799 4.660 0.013 0.000 0.330 136 W C -1.076 175.481 176.519 0.063 0.000 1.074 136 W CA -0.498 56.887 57.345 0.068 0.000 1.263 136 W CB 1.354 30.914 29.460 0.166 0.000 1.250 136 W HN -0.127 nan 8.180 nan 0.000 0.425 137 T N 1.985 116.386 114.554 -0.254 0.000 2.910 137 T HA 0.552 4.909 4.350 0.012 0.000 0.293 137 T C 0.404 174.911 174.700 -0.322 0.000 1.015 137 T CA 0.099 62.064 62.100 -0.225 0.000 1.094 137 T CB 1.796 70.562 68.868 -0.170 0.000 0.968 137 T HN 0.441 nan 8.240 nan 0.000 0.521 138 T N 0.388 114.893 114.554 -0.083 0.000 2.887 138 T HA 0.675 5.032 4.350 0.012 0.000 0.288 138 T C -0.044 174.670 174.700 0.023 0.000 1.021 138 T CA -1.183 60.922 62.100 0.009 0.000 1.000 138 T CB 1.150 70.093 68.868 0.124 0.000 1.034 138 T HN 0.973 nan 8.240 nan 0.000 0.467 139 I N 0.090 120.693 120.570 0.054 0.000 2.530 139 I HA 0.669 4.846 4.170 0.012 0.000 0.297 139 I C -0.596 175.567 176.117 0.076 0.000 1.011 139 I CA -1.048 60.285 61.300 0.055 0.000 1.107 139 I CB 2.015 40.044 38.000 0.049 0.000 1.285 139 I HN 0.764 nan 8.210 nan 0.000 0.436 140 D N 3.676 124.114 120.400 0.063 0.000 2.411 140 D HA 0.019 4.666 4.640 0.012 0.000 0.251 140 D C 0.764 177.104 176.300 0.066 0.000 1.201 140 D CA -0.304 53.735 54.000 0.065 0.000 0.996 140 D CB 0.879 41.711 40.800 0.052 0.000 1.101 140 D HN 0.817 nan 8.370 nan 0.000 0.504 141 E N -0.717 119.521 120.200 0.064 0.000 2.273 141 E HA -0.288 4.069 4.350 0.012 0.000 0.198 141 E C 1.370 178.002 176.600 0.053 0.000 1.002 141 E CA 1.211 57.648 56.400 0.061 0.000 0.828 141 E CB 0.065 29.795 29.700 0.051 0.000 0.747 141 E HN 0.506 nan 8.360 nan 0.000 0.491 142 Q N -1.434 118.393 119.800 0.045 0.000 2.425 142 Q HA 0.111 4.458 4.340 0.012 0.000 0.204 142 Q C 1.185 177.207 176.000 0.037 0.000 0.933 142 Q CA 0.437 56.263 55.803 0.038 0.000 0.939 142 Q CB 0.834 29.591 28.738 0.031 0.000 1.044 142 Q HN 0.440 nan 8.270 nan 0.000 0.513 143 G N 1.080 109.905 108.800 0.043 0.000 2.175 143 G HA2 -0.196 3.771 3.960 0.012 0.000 0.244 143 G HA3 -0.196 3.771 3.960 0.012 0.000 0.244 143 G C -0.155 174.762 174.900 0.028 0.000 0.982 143 G CA -0.237 44.886 45.100 0.037 0.000 0.641 143 G HN 0.244 nan 8.290 nan 0.000 0.527 144 N N 1.347 120.064 118.700 0.028 0.000 2.487 144 N HA 0.485 5.232 4.740 0.012 0.000 0.292 144 N C -2.774 172.749 175.510 0.023 0.000 1.108 144 N CA -1.436 51.627 53.050 0.021 0.000 0.956 144 N CB 1.162 39.662 38.487 0.021 0.000 1.176 144 N HN 0.005 nan 8.380 nan 0.000 0.484 145 P HA -0.031 nan 4.420 nan 0.000 0.265 145 P C 0.381 177.695 177.300 0.024 0.000 1.187 145 P CA 0.384 63.491 63.100 0.012 0.000 0.766 145 P CB 0.494 32.196 31.700 0.003 0.000 0.820 146 S N 1.309 117.029 115.700 0.033 0.000 2.603 146 S HA 0.331 4.808 4.470 0.012 0.000 0.232 146 S C 1.447 176.077 174.600 0.050 0.000 1.016 146 S CA 0.389 58.616 58.200 0.046 0.000 0.976 146 S CB -0.299 62.938 63.200 0.062 0.000 0.921 146 S HN 0.685 nan 8.310 nan 0.000 0.516 147 G N 0.183 109.011 108.800 0.046 0.000 2.195 147 G HA2 0.250 4.217 3.960 0.012 0.000 0.246 147 G HA3 0.250 4.217 3.960 0.012 0.000 0.246 147 G C 0.627 175.571 174.900 0.073 0.000 0.984 147 G CA -0.246 44.885 45.100 0.051 0.000 0.633 147 G HN 1.927 nan 8.290 nan 0.000 0.525 148 G N -1.185 107.675 108.800 0.100 0.000 2.306 148 G HA2 0.428 4.395 3.960 0.012 0.000 0.340 148 G HA3 0.428 4.395 3.960 0.012 0.000 0.340 148 G C -0.576 174.426 174.900 0.170 0.000 1.630 148 G CA -0.221 44.965 45.100 0.142 0.000 0.937 148 G HN 1.071 nan 8.290 nan 0.000 0.693 149 L N 0.901 122.266 121.223 0.237 0.000 2.456 149 L HA 0.464 4.811 4.340 0.012 0.000 0.272 149 L C 0.357 177.313 176.870 0.143 0.000 1.189 149 L CA 0.191 55.166 54.840 0.226 0.000 0.846 149 L CB 0.503 42.723 42.059 0.269 0.000 1.111 149 L HN 0.613 nan 8.230 nan 0.000 0.475 150 K N 4.780 125.251 120.400 0.117 0.000 2.375 150 K HA 0.669 4.996 4.320 0.012 0.000 0.249 150 K C -1.311 175.298 176.600 0.016 0.000 0.942 150 K CA -0.849 55.480 56.287 0.070 0.000 0.806 150 K CB 2.521 35.066 32.500 0.076 0.000 1.227 150 K HN 0.551 nan 8.250 nan 0.000 0.430 151 R N 0.902 121.356 120.500 -0.076 0.000 2.643 151 R HA 0.295 4.642 4.340 0.012 0.000 0.269 151 R C -1.214 174.867 176.300 -0.364 0.000 1.037 151 R CA -0.770 55.190 56.100 -0.234 0.000 0.894 151 R CB 2.042 32.102 30.300 -0.401 0.000 1.238 151 R HN 0.677 nan 8.270 nan 0.000 0.459 152 N N 2.607 121.034 118.700 -0.456 0.000 2.751 152 N HA 0.171 4.918 4.740 0.012 0.000 0.234 152 N C -1.146 174.079 175.510 -0.474 0.000 1.403 152 N CA -0.264 52.482 53.050 -0.506 0.000 0.747 152 N CB 0.474 38.492 38.487 -0.781 0.000 1.326 152 N HN 0.236 nan 8.380 nan 0.000 0.532 153 F N 1.409 120.969 119.950 -0.650 0.000 2.580 153 F HA 0.100 4.633 4.527 0.011 0.000 0.398 153 F C 1.935 177.093 175.800 -1.069 0.000 1.023 153 F CA 0.735 58.009 58.000 -1.209 0.000 1.188 153 F CB -0.478 37.756 39.000 -1.276 0.000 1.005 153 F HN 0.525 nan 8.300 nan 0.000 0.546 154 G N 2.404 110.484 108.800 -1.200 0.000 2.379 154 G HA2 -0.202 3.765 3.960 0.012 0.000 0.297 154 G HA3 -0.202 3.765 3.960 0.012 0.000 0.297 154 G C 1.083 175.844 174.900 -0.232 0.000 1.004 154 G CA 0.496 45.258 45.100 -0.564 0.000 0.921 154 G HN 1.115 nan 8.290 nan 0.000 0.511 155 A N -0.740 121.927 122.820 -0.255 0.000 2.021 155 A HA 0.398 4.725 4.320 0.012 0.000 0.216 155 A C 1.871 179.382 177.584 -0.121 0.000 1.163 155 A CA 1.913 53.843 52.037 -0.179 0.000 0.676 155 A CB -0.273 18.565 19.000 -0.270 0.000 0.818 155 A HN 1.661 nan 8.150 nan 0.000 0.453 156 T N -2.660 111.826 114.554 -0.113 0.000 2.899 156 T HA 0.279 4.636 4.350 0.012 0.000 0.295 156 T C 0.729 175.410 174.700 -0.031 0.000 1.033 156 T CA 0.142 62.201 62.100 -0.068 0.000 1.084 156 T CB 1.410 70.243 68.868 -0.059 0.000 0.979 156 T HN 0.325 nan 8.240 nan 0.000 0.532 157 K N 0.897 121.284 120.400 -0.023 0.000 2.217 157 K HA -0.075 4.252 4.320 0.012 0.000 0.202 157 K C 1.917 178.516 176.600 -0.002 0.000 1.051 157 K CA 1.144 57.426 56.287 -0.008 0.000 0.952 157 K CB 0.016 32.510 32.500 -0.009 0.000 0.736 157 K HN 0.780 nan 8.250 nan 0.000 0.453 158 E N -0.610 119.586 120.200 -0.007 0.000 2.216 158 E HA -0.032 4.325 4.350 0.012 0.000 0.192 158 E C -0.008 176.593 176.600 0.002 0.000 0.988 158 E CA 0.581 56.977 56.400 -0.006 0.000 0.834 158 E CB 0.454 30.145 29.700 -0.014 0.000 0.772 158 E HN 0.285 nan 8.360 nan 0.000 0.479 159 A N 1.661 124.493 122.820 0.020 0.000 3.317 159 A HA 0.221 4.548 4.320 0.012 0.000 0.307 159 A C -2.086 175.588 177.584 0.150 0.000 1.003 159 A CA -0.906 51.169 52.037 0.064 0.000 0.882 159 A CB 0.383 19.418 19.000 0.058 0.000 1.136 159 A HN -0.055 nan 8.150 nan 0.000 0.488 160 P HA 0.017 nan 4.420 nan 0.000 0.236 160 P C 0.594 178.100 177.300 0.344 0.000 1.177 160 P CA 1.106 64.309 63.100 0.172 0.000 0.773 160 P CB 0.439 32.195 31.700 0.094 0.000 0.878 161 T N -0.788 113.929 114.554 0.272 0.000 2.906 161 T HA 0.491 4.848 4.350 0.012 0.000 0.295 161 T C -0.587 174.023 174.700 -0.150 0.000 1.061 161 T CA -0.830 61.344 62.100 0.122 0.000 1.000 161 T CB 0.830 69.720 68.868 0.038 0.000 1.103 161 T HN -0.229 nan 8.240 nan 0.000 0.486 162 L N 4.496 125.424 121.223 -0.493 0.000 2.453 162 L HA 0.414 4.761 4.340 0.012 0.000 0.261 162 L C -1.614 175.060 176.870 -0.327 0.000 1.179 162 L CA -1.974 52.498 54.840 -0.613 0.000 0.813 162 L CB 0.674 42.281 42.059 -0.753 0.000 1.110 162 L HN 0.559 nan 8.230 nan 0.000 0.466 163 P HA 0.068 nan 4.420 nan 0.000 0.272 163 P C -0.670 176.620 177.300 -0.015 0.000 1.223 163 P CA -0.289 62.713 63.100 -0.165 0.000 0.784 163 P CB 0.593 32.142 31.700 -0.251 0.000 0.923 164 T N -1.552 113.007 114.554 0.010 0.000 2.936 164 T HA 0.379 4.736 4.350 0.012 0.000 0.282 164 T C 1.286 176.013 174.700 0.044 0.000 1.003 164 T CA -0.716 61.396 62.100 0.020 0.000 1.005 164 T CB 1.484 70.352 68.868 0.000 0.000 1.097 164 T HN 0.196 nan 8.240 nan 0.000 0.532 165 R N 0.384 120.893 120.500 0.016 0.000 2.096 165 R HA -0.129 4.218 4.340 0.012 0.000 0.240 165 R C 1.652 177.968 176.300 0.026 0.000 1.139 165 R CA 2.098 58.202 56.100 0.007 0.000 0.952 165 R CB -0.916 29.380 30.300 -0.007 0.000 0.854 165 R HN 0.753 nan 8.270 nan 0.000 0.436 166 D N 0.292 120.706 120.400 0.025 0.000 2.123 166 D HA -0.162 4.485 4.640 0.012 0.000 0.196 166 D C 1.370 177.697 176.300 0.045 0.000 0.992 166 D CA 1.501 55.520 54.000 0.031 0.000 0.833 166 D CB -0.372 40.442 40.800 0.022 0.000 0.954 166 D HN 0.295 nan 8.370 nan 0.000 0.455 167 D N -0.098 120.329 120.400 0.046 0.000 2.123 167 D HA -0.106 4.541 4.640 0.012 0.000 0.196 167 D C 2.285 178.639 176.300 0.091 0.000 0.992 167 D CA 0.530 54.562 54.000 0.054 0.000 0.833 167 D CB -0.220 40.603 40.800 0.038 0.000 0.954 167 D HN 0.119 nan 8.370 nan 0.000 0.455 168 V N 0.996 120.975 119.914 0.109 0.000 2.270 168 V HA -0.209 3.918 4.120 0.012 0.000 0.245 168 V C 2.542 178.718 176.094 0.136 0.000 1.043 168 V CA 0.988 63.367 62.300 0.131 0.000 1.014 168 V CB -0.422 31.445 31.823 0.073 0.000 0.645 168 V HN 0.102 nan 8.190 nan 0.000 0.447 169 L N 0.704 121.984 121.223 0.095 0.000 2.042 169 L HA -0.169 4.178 4.340 0.012 0.000 0.210 169 L C 2.293 179.237 176.870 0.124 0.000 1.076 169 L CA 1.796 56.693 54.840 0.095 0.000 0.749 169 L CB -1.324 40.769 42.059 0.057 0.000 0.893 169 L HN 0.372 nan 8.230 nan 0.000 0.432 170 N N -0.586 118.180 118.700 0.111 0.000 2.188 170 N HA -0.121 4.626 4.740 0.012 0.000 0.184 170 N C 1.828 177.439 175.510 0.169 0.000 1.018 170 N CA 1.414 54.533 53.050 0.115 0.000 0.858 170 N CB -0.162 38.373 38.487 0.080 0.000 0.989 170 N HN 0.376 nan 8.380 nan 0.000 0.426 171 A N 1.439 124.376 122.820 0.194 0.000 1.902 171 A HA -0.052 4.274 4.320 0.012 0.000 0.217 171 A C 2.300 180.175 177.584 0.486 0.000 1.181 171 A CA 0.880 53.086 52.037 0.281 0.000 0.623 171 A CB -0.759 18.381 19.000 0.233 0.000 0.818 171 A HN 0.225 nan 8.150 nan 0.000 0.443 172 L N -1.013 120.477 121.223 0.445 0.000 2.353 172 L HA -0.154 4.193 4.340 0.012 0.000 0.220 172 L C 2.275 179.441 176.870 0.494 0.000 1.133 172 L CA 1.175 56.317 54.840 0.503 0.000 0.798 172 L CB -0.295 41.945 42.059 0.302 0.000 0.922 172 L HN 0.362 nan 8.230 nan 0.000 0.445 173 K N 0.059 120.673 120.400 0.358 0.000 2.296 173 K HA 0.052 4.379 4.320 0.012 0.000 0.200 173 K C 0.589 177.364 176.600 0.292 0.000 1.048 173 K CA 0.192 56.654 56.287 0.291 0.000 0.966 173 K CB 0.093 32.700 32.500 0.179 0.000 0.754 173 K HN 0.166 nan 8.250 nan 0.000 0.466 174 I N 1.405 122.166 120.570 0.318 0.000 2.683 174 I HA -0.142 4.035 4.170 0.012 0.000 0.286 174 I C 1.314 177.526 176.117 0.158 0.000 1.175 174 I CA 0.427 61.877 61.300 0.251 0.000 1.429 174 I CB 1.289 39.449 38.000 0.266 0.000 1.371 174 I HN 0.093 nan 8.210 nan 0.000 0.569 175 T N 3.457 118.057 114.554 0.077 0.000 2.976 175 T HA 0.006 4.363 4.350 0.012 0.000 0.257 175 T C 0.737 175.536 174.700 0.165 0.000 1.051 175 T CA 0.437 62.526 62.100 -0.019 0.000 1.141 175 T CB 0.045 68.934 68.868 0.036 0.000 0.881 175 T HN 0.442 nan 8.240 nan 0.000 0.461 176 Q N 0.546 120.471 119.800 0.207 0.000 2.261 176 Q HA 0.263 4.610 4.340 0.012 0.000 0.252 176 Q C 0.405 176.584 176.000 0.299 0.000 0.915 176 Q CA -0.339 55.620 55.803 0.260 0.000 0.915 176 Q CB 0.954 29.781 28.738 0.147 0.000 1.204 176 Q HN 0.404 nan 8.270 nan 0.000 0.421 177 Y N 1.949 122.406 120.300 0.260 0.000 2.097 177 Y HA -0.205 4.352 4.550 0.011 0.000 0.282 177 Y C 0.303 176.204 175.900 0.002 0.000 1.152 177 Y CA 1.934 60.033 58.100 -0.001 0.000 1.136 177 Y CB 0.604 39.143 38.460 0.131 0.000 0.975 177 Y HN 0.604 nan 8.280 nan 0.000 0.498 178 D N -1.903 118.597 120.400 0.166 0.000 2.643 178 D HA 0.319 4.966 4.640 0.012 0.000 0.283 178 D C -1.494 174.902 176.300 0.160 0.000 1.242 178 D CA 0.263 54.332 54.000 0.116 0.000 0.863 178 D CB 1.863 42.851 40.800 0.314 0.000 1.382 178 D HN 0.132 nan 8.370 nan 0.000 0.444 179 T N -1.754 112.706 114.554 -0.156 0.000 2.894 179 T HA 0.676 5.033 4.350 0.012 0.000 0.309 179 T C -2.929 171.009 174.700 -1.271 0.000 1.208 179 T CA -1.522 60.223 62.100 -0.591 0.000 1.016 179 T CB 2.198 70.880 68.868 -0.311 0.000 1.192 179 T HN 0.143 nan 8.240 nan 0.000 0.491 180 P HA 0.228 nan 4.420 nan 0.000 0.270 180 P C -2.094 174.760 177.300 -0.742 0.000 1.223 180 P CA -1.230 60.859 63.100 -1.684 0.000 0.785 180 P CB -0.137 30.983 31.700 -0.967 0.000 0.923 181 P HA 0.017 nan 4.420 nan 0.000 0.253 181 P C -0.695 176.483 177.300 -0.203 0.000 1.508 181 P CA -0.223 62.649 63.100 -0.380 0.000 0.883 181 P CB -0.915 30.700 31.700 -0.143 0.000 1.519 182 W N 0.740 122.023 121.300 -0.029 0.000 6.486 182 W HA -0.224 4.444 4.660 0.013 0.000 0.411 182 W C -0.039 176.454 176.519 -0.042 0.000 1.595 182 W CA 0.663 57.993 57.345 -0.026 0.000 1.075 182 W CB -2.745 26.719 29.460 0.007 0.000 2.798 182 W HN 0.286 nan 8.180 nan 0.000 1.534 183 D N -2.640 117.773 120.400 0.022 0.000 3.009 183 D HA 0.341 4.988 4.640 0.012 0.000 0.318 183 D C 0.977 177.176 176.300 -0.167 0.000 1.273 183 D CA -0.643 53.323 54.000 -0.056 0.000 1.001 183 D CB -0.445 40.312 40.800 -0.071 0.000 1.411 183 D HN -0.020 nan 8.370 nan 0.000 0.577 184 M N -0.192 119.219 119.600 -0.316 0.000 2.267 184 M HA -0.084 4.403 4.480 0.012 0.000 0.263 184 M C 1.559 177.708 176.300 -0.251 0.000 1.063 184 M CA 2.245 57.245 55.300 -0.500 0.000 1.090 184 M CB -0.459 31.685 32.600 -0.761 0.000 1.392 184 M HN 0.658 nan 8.290 nan 0.000 0.422 185 T N -3.132 111.310 114.554 -0.187 0.000 3.129 185 T HA 0.126 4.483 4.350 0.012 0.000 0.251 185 T C 0.718 175.344 174.700 -0.123 0.000 1.117 185 T CA -0.228 61.793 62.100 -0.132 0.000 1.034 185 T CB -0.266 68.529 68.868 -0.122 0.000 0.968 185 T HN 0.082 nan 8.240 nan 0.000 0.526 186 S N 2.662 118.279 115.700 -0.138 0.000 2.558 186 S HA 0.139 4.616 4.470 0.012 0.000 0.293 186 S C 0.158 174.688 174.600 -0.116 0.000 1.292 186 S CA -0.272 57.835 58.200 -0.155 0.000 1.063 186 S CB 0.331 63.435 63.200 -0.159 0.000 0.831 186 S HN 0.442 nan 8.310 nan 0.000 0.499 187 Q N 1.734 121.463 119.800 -0.118 0.000 2.301 187 Q HA 0.362 4.709 4.340 0.012 0.000 0.267 187 Q C 0.057 176.015 176.000 -0.069 0.000 1.035 187 Q CA -0.791 54.964 55.803 -0.080 0.000 0.856 187 Q CB 0.639 29.336 28.738 -0.069 0.000 1.337 187 Q HN 0.690 nan 8.270 nan 0.000 0.450 188 N N -0.082 118.596 118.700 -0.037 0.000 2.714 188 N HA -0.182 4.564 4.740 0.012 0.000 0.252 188 N C -1.136 174.366 175.510 -0.012 0.000 1.014 188 N CA 1.116 54.160 53.050 -0.009 0.000 0.735 188 N CB -0.726 37.760 38.487 -0.001 0.000 0.924 188 N HN 0.412 nan 8.380 nan 0.000 0.540 189 S N -0.589 115.083 115.700 -0.046 0.000 2.498 189 S HA 0.437 4.914 4.470 0.012 0.000 0.317 189 S C 0.765 175.284 174.600 -0.136 0.000 1.090 189 S CA -0.858 57.289 58.200 -0.088 0.000 1.089 189 S CB 0.452 63.572 63.200 -0.133 0.000 0.997 189 S HN 0.265 nan 8.310 nan 0.000 0.470 190 F N 6.262 126.010 119.950 -0.335 0.000 2.095 190 F HA -0.010 4.523 4.527 0.011 0.000 0.298 190 F C 2.364 177.855 175.800 -0.515 0.000 1.104 190 F CA 1.754 59.465 58.000 -0.481 0.000 1.232 190 F CB -0.202 38.201 39.000 -0.996 0.000 0.987 190 F HN 0.652 nan 8.300 nan 0.000 0.475 191 R N 0.963 120.950 120.500 -0.856 0.000 2.080 191 R HA -0.247 4.100 4.340 0.012 0.000 0.236 191 R C 1.997 178.005 176.300 -0.487 0.000 1.137 191 R CA 2.100 57.706 56.100 -0.822 0.000 0.943 191 R CB -1.458 28.340 30.300 -0.835 0.000 0.846 191 R HN 0.374 nan 8.270 nan 0.000 0.431 192 N N 0.309 118.817 118.700 -0.320 0.000 2.244 192 N HA -0.114 4.633 4.740 0.012 0.000 0.183 192 N C 1.772 177.174 175.510 -0.181 0.000 1.016 192 N CA 0.967 53.921 53.050 -0.161 0.000 0.866 192 N CB 0.025 38.463 38.487 -0.082 0.000 0.980 192 N HN 0.238 nan 8.380 nan 0.000 0.430 193 Q N 0.267 119.918 119.800 -0.248 0.000 1.990 193 Q HA -0.090 4.257 4.340 0.012 0.000 0.200 193 Q C 2.054 177.893 176.000 -0.267 0.000 0.980 193 Q CA 0.774 56.454 55.803 -0.205 0.000 0.832 193 Q CB -0.609 28.038 28.738 -0.150 0.000 0.897 193 Q HN 0.431 nan 8.270 nan 0.000 0.427 194 L N 0.914 121.864 121.223 -0.456 0.000 2.079 194 L HA -0.218 4.129 4.340 0.012 0.000 0.210 194 L C 2.334 179.058 176.870 -0.245 0.000 1.081 194 L CA 1.541 56.151 54.840 -0.383 0.000 0.752 194 L CB -0.306 41.327 42.059 -0.710 0.000 0.896 194 L HN 0.366 nan 8.230 nan 0.000 0.433 195 E N -0.493 119.493 120.200 -0.357 0.000 2.110 195 E HA -0.184 4.173 4.350 0.012 0.000 0.193 195 E C 1.201 177.548 176.600 -0.423 0.000 0.988 195 E CA 1.116 57.185 56.400 -0.553 0.000 0.804 195 E CB 0.034 29.223 29.700 -0.850 0.000 0.745 195 E HN 0.653 nan 8.360 nan 0.000 0.458 196 G N -1.117 107.443 108.800 -0.401 0.000 2.148 196 G HA2 -0.193 3.774 3.960 0.012 0.000 0.157 196 G HA3 -0.193 3.774 3.960 0.012 0.000 0.157 196 G C 0.331 174.939 174.900 -0.486 0.000 1.012 196 G CA 0.116 44.968 45.100 -0.414 0.000 0.677 196 G HN 0.252 nan 8.290 nan 0.000 0.506 197 F N 0.412 120.278 119.950 -0.140 0.000 2.664 197 F HA 0.399 4.933 4.527 0.011 0.000 0.296 197 F C 1.397 177.139 175.800 -0.096 0.000 1.125 197 F CA -0.450 57.481 58.000 -0.116 0.000 1.444 197 F CB 0.169 39.091 39.000 -0.129 0.000 1.114 197 F HN 0.087 nan 8.300 nan 0.000 0.576 198 I N 1.733 122.323 120.570 0.033 0.000 2.483 198 I HA 0.037 4.214 4.170 0.012 0.000 0.291 198 I C 0.055 176.166 176.117 -0.011 0.000 1.112 198 I CA -0.402 60.901 61.300 0.005 0.000 1.350 198 I CB -1.409 36.579 38.000 -0.021 0.000 1.419 198 I HN 0.176 nan 8.210 nan 0.000 0.523 199 N N 2.864 121.565 118.700 0.002 0.000 2.780 199 N HA -0.139 4.608 4.740 0.012 0.000 0.248 199 N C 0.598 176.096 175.510 -0.021 0.000 1.102 199 N CA 0.853 53.898 53.050 -0.008 0.000 0.697 199 N CB -1.494 36.984 38.487 -0.015 0.000 1.028 199 N HN 0.911 nan 8.380 nan 0.000 0.554 200 G N 0.579 109.374 108.800 -0.009 0.000 2.568 200 G HA2 0.265 4.232 3.960 0.012 0.000 0.231 200 G HA3 0.265 4.232 3.960 0.012 0.000 0.231 200 G C -1.796 173.078 174.900 -0.043 0.000 1.261 200 G CA -0.466 44.607 45.100 -0.046 0.000 0.855 200 G HN 0.210 nan 8.290 nan 0.000 0.576 201 P HA 0.312 nan 4.420 nan 0.000 0.297 201 P C -0.931 176.278 177.300 -0.153 0.000 1.319 201 P CA -0.366 62.650 63.100 -0.139 0.000 0.810 201 P CB 1.901 33.527 31.700 -0.123 0.000 0.947 202 Q N 1.886 121.568 119.800 -0.198 0.000 2.445 202 Q HA 0.438 4.785 4.340 0.012 0.000 0.281 202 Q C 1.289 177.145 176.000 -0.240 0.000 1.101 202 Q CA -1.124 54.569 55.803 -0.184 0.000 0.833 202 Q CB 1.765 30.425 28.738 -0.131 0.000 1.416 202 Q HN 0.367 nan 8.270 nan 0.000 0.451 203 L N 0.107 121.182 121.223 -0.247 0.000 5.005 203 L HA -0.489 3.858 4.340 0.012 0.000 0.053 203 L C 2.053 178.661 176.870 -0.437 0.000 2.947 203 L CA 1.952 56.600 54.840 -0.320 0.000 1.617 203 L CB -1.380 40.612 42.059 -0.111 0.000 2.837 203 L HN 0.913 nan 8.230 nan 0.000 0.872 204 H N 0.529 119.418 119.070 -0.303 0.000 2.265 204 H HA -0.181 4.382 4.556 0.011 0.000 0.293 204 H C 1.886 177.177 175.328 -0.062 0.000 1.089 204 H CA 2.787 58.746 56.048 -0.148 0.000 1.244 204 H CB -0.314 29.400 29.762 -0.079 0.000 1.355 204 H HN 0.533 nan 8.280 nan 0.000 0.485 205 N N 0.049 118.548 118.700 -0.335 0.000 2.205 205 N HA -0.154 4.593 4.740 0.012 0.000 0.186 205 N C 2.340 177.699 175.510 -0.252 0.000 1.015 205 N CA 0.653 53.498 53.050 -0.340 0.000 0.862 205 N CB -0.090 38.138 38.487 -0.431 0.000 0.986 205 N HN 0.362 nan 8.380 nan 0.000 0.429 206 R N 1.102 121.424 120.500 -0.297 0.000 2.092 206 R HA -0.063 4.284 4.340 0.012 0.000 0.231 206 R C 1.879 178.015 176.300 -0.275 0.000 1.119 206 R CA 0.872 56.822 56.100 -0.250 0.000 0.970 206 R CB -0.080 30.054 30.300 -0.276 0.000 0.864 206 R HN 0.029 nan 8.270 nan 0.000 0.440 207 V N 0.646 120.229 119.914 -0.553 0.000 2.343 207 V HA -0.252 3.875 4.120 0.012 0.000 0.247 207 V C 2.254 178.161 176.094 -0.312 0.000 1.051 207 V CA 1.789 63.676 62.300 -0.687 0.000 1.036 207 V CB -0.741 30.128 31.823 -1.590 0.000 0.654 207 V HN 0.449 nan 8.190 nan 0.000 0.451 208 H N 0.460 119.358 119.070 -0.285 0.000 2.290 208 H HA -0.097 4.466 4.556 0.011 0.000 0.298 208 H C 2.635 177.965 175.328 0.005 0.000 1.087 208 H CA 1.754 57.761 56.048 -0.070 0.000 1.291 208 H CB -0.125 29.585 29.762 -0.085 0.000 1.369 208 H HN 0.297 nan 8.280 nan 0.000 0.492 209 R N -0.174 120.382 120.500 0.095 0.000 2.105 209 R HA -0.183 4.164 4.340 0.012 0.000 0.239 209 R C 2.322 178.674 176.300 0.087 0.000 1.135 209 R CA 1.023 57.158 56.100 0.057 0.000 0.967 209 R CB -0.923 29.381 30.300 0.006 0.000 0.861 209 R HN 0.429 nan 8.270 nan 0.000 0.442 210 W N 1.181 122.441 121.300 -0.065 0.000 2.355 210 W HA -0.178 4.489 4.660 0.011 0.000 0.309 210 W C 1.998 178.561 176.519 0.073 0.000 1.206 210 W CA 1.166 58.494 57.345 -0.028 0.000 1.284 210 W CB -0.227 29.183 29.460 -0.083 0.000 1.145 210 W HN -0.235 nan 8.180 nan 0.000 0.502 211 V N 1.223 121.342 119.914 0.341 0.000 2.343 211 V HA -0.029 4.098 4.120 0.012 0.000 0.247 211 V C 1.700 177.842 176.094 0.081 0.000 1.051 211 V CA 1.746 64.231 62.300 0.309 0.000 1.036 211 V CB -1.713 30.364 31.823 0.423 0.000 0.654 211 V HN 0.553 nan 8.190 nan 0.000 0.451 212 G N -1.200 107.626 108.800 0.045 0.000 2.698 212 G HA2 0.260 4.227 3.960 0.012 0.000 0.233 212 G HA3 0.260 4.227 3.960 0.012 0.000 0.233 212 G C 0.578 175.478 174.900 -0.000 0.000 1.352 212 G CA -0.345 44.727 45.100 -0.047 0.000 0.879 212 G HN 1.755 nan 8.290 nan 0.000 0.567 213 G N -1.771 106.993 108.800 -0.059 0.000 2.574 213 G HA2 -0.100 3.867 3.960 0.012 0.000 0.282 213 G HA3 -0.100 3.867 3.960 0.012 0.000 0.282 213 G C 0.919 175.864 174.900 0.074 0.000 1.257 213 G CA 1.469 46.570 45.100 0.001 0.000 0.956 213 G HN 1.749 nan 8.290 nan 0.000 0.560 214 Q N -0.899 118.975 119.800 0.123 0.000 2.234 214 Q HA 0.111 4.458 4.340 0.012 0.000 0.206 214 Q C 2.890 179.018 176.000 0.215 0.000 0.980 214 Q CA 1.949 57.848 55.803 0.161 0.000 0.869 214 Q CB -0.127 28.726 28.738 0.192 0.000 0.912 214 Q HN 0.506 nan 8.270 nan 0.000 0.436 215 M N -0.964 118.789 119.600 0.256 0.000 2.374 215 M HA -0.029 4.458 4.480 0.012 0.000 0.264 215 M C 1.779 178.290 176.300 0.353 0.000 1.067 215 M CA 1.211 56.738 55.300 0.379 0.000 1.103 215 M CB -0.755 32.068 32.600 0.373 0.000 1.402 215 M HN 0.358 nan 8.290 nan 0.000 0.444 216 G N -0.048 108.870 108.800 0.197 0.000 2.650 216 G HA2 0.163 4.130 3.960 0.012 0.000 0.214 216 G HA3 0.163 4.130 3.960 0.012 0.000 0.214 216 G C 0.516 175.462 174.900 0.076 0.000 1.136 216 G CA 0.499 45.672 45.100 0.123 0.000 0.789 216 G HN 0.398 nan 8.290 nan 0.000 0.536 217 V N -2.830 117.140 119.914 0.094 0.000 2.735 217 V HA 0.531 4.658 4.120 0.012 0.000 0.310 217 V C 1.194 177.342 176.094 0.090 0.000 1.061 217 V CA -0.859 61.475 62.300 0.057 0.000 0.913 217 V CB 1.541 33.394 31.823 0.050 0.000 1.005 217 V HN -0.110 nan 8.190 nan 0.000 0.428 218 V N 3.131 123.065 119.914 0.034 0.000 2.250 218 V HA -0.111 4.016 4.120 0.012 0.000 0.250 218 V C 0.111 176.316 176.094 0.186 0.000 1.060 218 V CA 3.095 65.437 62.300 0.070 0.000 1.030 218 V CB -1.474 30.235 31.823 -0.189 0.000 0.643 218 V HN 0.958 nan 8.190 nan 0.000 0.445 219 P HA -0.114 nan 4.420 nan 0.000 0.225 219 P C 1.197 178.597 177.300 0.166 0.000 1.148 219 P CA 2.184 65.353 63.100 0.116 0.000 0.779 219 P CB -0.152 31.587 31.700 0.064 0.000 0.780 220 T N -5.718 108.937 114.554 0.169 0.000 2.975 220 T HA 0.474 4.831 4.350 0.012 0.000 0.261 220 T C 1.874 176.680 174.700 0.178 0.000 0.984 220 T CA 0.479 62.678 62.100 0.165 0.000 0.911 220 T CB -0.481 68.472 68.868 0.142 0.000 1.127 220 T HN -0.044 nan 8.240 nan 0.000 0.514 221 A N 3.387 126.327 122.820 0.200 0.000 1.894 221 A HA -0.093 4.234 4.320 0.012 0.000 0.220 221 A C 0.012 177.681 177.584 0.142 0.000 1.237 221 A CA 2.101 54.294 52.037 0.260 0.000 0.660 221 A CB -1.981 17.277 19.000 0.429 0.000 0.835 221 A HN 0.493 nan 8.150 nan 0.000 0.461 222 P HA -0.106 nan 4.420 nan 0.000 0.229 222 P C 0.885 178.345 177.300 0.267 0.000 1.150 222 P CA 0.950 63.817 63.100 -0.387 0.000 0.765 222 P CB -0.269 31.090 31.700 -0.569 0.000 0.783 223 N N -0.626 118.266 118.700 0.321 0.000 2.364 223 N HA -0.111 4.636 4.740 0.012 0.000 0.183 223 N C 0.454 176.307 175.510 0.572 0.000 1.022 223 N CA 1.093 54.437 53.050 0.490 0.000 0.883 223 N CB -0.319 38.376 38.487 0.347 0.000 0.965 223 N HN 0.204 nan 8.380 nan 0.000 0.438 224 D N 0.153 120.804 120.400 0.418 0.000 2.317 224 D HA 0.176 4.823 4.640 0.012 0.000 0.234 224 D C -1.817 174.664 176.300 0.301 0.000 1.112 224 D CA -2.236 51.933 54.000 0.281 0.000 0.840 224 D CB 1.832 42.809 40.800 0.295 0.000 1.078 224 D HN -0.076 nan 8.370 nan 0.000 0.486 225 P HA -0.170 nan 4.420 nan 0.000 0.218 225 P C 1.532 179.000 177.300 0.280 0.000 1.146 225 P CA 0.886 64.033 63.100 0.078 0.000 0.813 225 P CB 0.150 31.384 31.700 -0.777 0.000 0.778 226 V N -3.824 116.185 119.914 0.158 0.000 2.867 226 V HA -0.242 3.885 4.120 0.012 0.000 0.260 226 V C 1.996 178.314 176.094 0.373 0.000 1.099 226 V CA 1.314 63.729 62.300 0.191 0.000 1.122 226 V CB -2.014 29.895 31.823 0.143 0.000 0.708 226 V HN -0.016 nan 8.190 nan 0.000 0.490 227 F N 1.801 121.908 119.950 0.262 0.000 2.120 227 F HA -0.143 4.392 4.527 0.013 0.000 0.300 227 F C 1.851 177.736 175.800 0.141 0.000 1.095 227 F CA 2.024 60.144 58.000 0.200 0.000 1.249 227 F CB -0.478 38.519 39.000 -0.006 0.000 0.995 227 F HN 0.221 nan 8.300 nan 0.000 0.480 228 F N -0.485 119.764 119.950 0.498 0.000 2.259 228 F HA -0.119 4.414 4.527 0.011 0.000 0.298 228 F C 1.937 177.907 175.800 0.283 0.000 1.088 228 F CA 0.511 58.710 58.000 0.332 0.000 1.358 228 F CB -0.795 38.256 39.000 0.086 0.000 1.040 228 F HN -0.040 nan 8.300 nan 0.000 0.505 229 L N -0.676 120.805 121.223 0.431 0.000 2.109 229 L HA -0.175 4.172 4.340 0.012 0.000 0.207 229 L C 2.415 179.563 176.870 0.463 0.000 1.086 229 L CA 1.620 56.680 54.840 0.366 0.000 0.760 229 L CB -1.516 40.699 42.059 0.261 0.000 0.910 229 L HN 0.274 nan 8.230 nan 0.000 0.437 230 H N -1.188 118.089 119.070 0.344 0.000 2.270 230 H HA -0.181 4.382 4.556 0.012 0.000 0.299 230 H C 2.041 177.433 175.328 0.106 0.000 1.077 230 H CA 1.650 57.873 56.048 0.291 0.000 1.294 230 H CB 0.104 29.875 29.762 0.016 0.000 1.371 230 H HN 0.345 nan 8.280 nan 0.000 0.491 231 H N -0.148 118.843 119.070 -0.131 0.000 2.518 231 H HA -0.044 4.520 4.556 0.013 0.000 0.289 231 H C 2.136 177.502 175.328 0.062 0.000 1.051 231 H CA 0.832 56.764 56.048 -0.194 0.000 1.280 231 H CB 0.048 29.640 29.762 -0.283 0.000 1.380 231 H HN 0.533 nan 8.280 nan 0.000 0.566 232 A N 0.831 123.806 122.820 0.258 0.000 1.929 232 A HA -0.157 4.170 4.320 0.012 0.000 0.216 232 A C 2.333 179.993 177.584 0.126 0.000 1.176 232 A CA 1.414 53.634 52.037 0.305 0.000 0.628 232 A CB -0.277 18.958 19.000 0.392 0.000 0.816 232 A HN 0.333 nan 8.150 nan 0.000 0.444 233 N N -0.152 118.592 118.700 0.073 0.000 2.216 233 N HA -0.098 4.649 4.740 0.012 0.000 0.183 233 N C 1.440 176.832 175.510 -0.198 0.000 1.017 233 N CA 1.499 54.427 53.050 -0.203 0.000 0.861 233 N CB -0.189 38.104 38.487 -0.324 0.000 0.986 233 N HN 0.126 nan 8.380 nan 0.000 0.428 234 V N 0.383 120.294 119.914 -0.006 0.000 2.343 234 V HA -0.190 3.937 4.120 0.012 0.000 0.247 234 V C 1.855 178.008 176.094 0.098 0.000 1.051 234 V CA 2.078 64.409 62.300 0.052 0.000 1.036 234 V CB -0.669 31.091 31.823 -0.105 0.000 0.654 234 V HN 0.395 nan 8.190 nan 0.000 0.451 235 D N -0.148 120.324 120.400 0.121 0.000 2.117 235 D HA -0.211 4.436 4.640 0.012 0.000 0.197 235 D C 2.363 178.711 176.300 0.080 0.000 0.987 235 D CA 1.376 55.546 54.000 0.283 0.000 0.829 235 D CB -0.157 40.870 40.800 0.378 0.000 0.961 235 D HN 0.267 nan 8.370 nan 0.000 0.460 236 R N 0.084 120.327 120.500 -0.429 0.000 2.081 236 R HA -0.114 4.233 4.340 0.012 0.000 0.235 236 R C 2.075 178.159 176.300 -0.360 0.000 1.131 236 R CA 1.127 56.641 56.100 -0.977 0.000 0.960 236 R CB -0.214 29.128 30.300 -1.596 0.000 0.856 236 R HN 0.217 nan 8.270 nan 0.000 0.436 237 I N 0.047 120.521 120.570 -0.160 0.000 2.264 237 I HA -0.279 3.898 4.170 0.012 0.000 0.248 237 I C 2.185 178.538 176.117 0.394 0.000 1.111 237 I CA 0.976 62.323 61.300 0.078 0.000 1.382 237 I CB -1.421 36.657 38.000 0.130 0.000 1.060 237 I HN 0.432 nan 8.210 nan 0.000 0.418 238 W N 2.323 123.783 121.300 0.267 0.000 2.381 238 W HA -0.098 4.569 4.660 0.010 0.000 0.301 238 W C 2.610 179.350 176.519 0.369 0.000 1.205 238 W CA 1.804 59.428 57.345 0.466 0.000 1.285 238 W CB -0.596 29.117 29.460 0.421 0.000 1.133 238 W HN 0.128 nan 8.180 nan 0.000 0.521 239 A N -0.019 122.875 122.820 0.124 0.000 1.940 239 A HA -0.160 4.167 4.320 0.012 0.000 0.219 239 A C 2.131 179.749 177.584 0.056 0.000 1.176 239 A CA 2.390 54.424 52.037 -0.005 0.000 0.631 239 A CB -1.079 17.905 19.000 -0.026 0.000 0.814 239 A HN 0.151 nan 8.150 nan 0.000 0.446 240 V N -2.282 117.674 119.914 0.069 0.000 2.307 240 V HA -0.245 3.882 4.120 0.012 0.000 0.245 240 V C 2.162 178.302 176.094 0.078 0.000 1.045 240 V CA 1.800 64.127 62.300 0.044 0.000 1.024 240 V CB -0.964 30.872 31.823 0.020 0.000 0.651 240 V HN 0.869 nan 8.190 nan 0.000 0.449 241 W N 0.815 122.101 121.300 -0.022 0.000 2.342 241 W HA -0.241 4.426 4.660 0.012 0.000 0.297 241 W C 2.517 179.034 176.519 -0.004 0.000 1.213 241 W CA 2.038 59.322 57.345 -0.103 0.000 1.251 241 W CB -0.166 28.954 29.460 -0.567 0.000 1.136 241 W HN 0.256 nan 8.180 nan 0.000 0.526 242 Q N -0.564 119.374 119.800 0.229 0.000 2.170 242 Q HA -0.224 4.123 4.340 0.012 0.000 0.203 242 Q C 2.002 177.936 176.000 -0.110 0.000 0.976 242 Q CA 1.489 57.336 55.803 0.073 0.000 0.858 242 Q CB -0.305 28.446 28.738 0.022 0.000 0.907 242 Q HN 0.321 nan 8.270 nan 0.000 0.433 243 I N 0.364 120.870 120.570 -0.107 0.000 2.406 243 I HA -0.174 4.003 4.170 0.012 0.000 0.249 243 I C 2.166 178.144 176.117 -0.232 0.000 1.122 243 I CA 0.749 61.968 61.300 -0.135 0.000 1.431 243 I CB -0.780 37.169 38.000 -0.084 0.000 1.087 243 I HN 0.206 nan 8.210 nan 0.000 0.424 244 I N 0.871 121.243 120.570 -0.329 0.000 2.163 244 I HA -0.237 3.940 4.170 0.012 0.000 0.243 244 I C 1.053 176.715 176.117 -0.759 0.000 1.085 244 I CA 1.544 62.522 61.300 -0.537 0.000 1.347 244 I CB -1.193 36.402 38.000 -0.676 0.000 1.044 244 I HN 0.251 nan 8.210 nan 0.000 0.408 245 H N 1.676 120.399 119.070 -0.579 0.000 2.439 245 H HA 0.249 4.812 4.556 0.011 0.000 0.239 245 H C 1.150 176.225 175.328 -0.421 0.000 1.432 245 H CA -0.228 55.474 56.048 -0.577 0.000 1.373 245 H CB 0.319 29.465 29.762 -1.026 0.000 1.463 245 H HN 0.302 nan 8.280 nan 0.000 0.530 246 R N 0.787 121.166 120.500 -0.203 0.000 2.339 246 R HA -0.013 4.334 4.340 0.012 0.000 0.199 246 R C -0.499 175.757 176.300 -0.074 0.000 1.018 246 R CA 0.673 56.697 56.100 -0.126 0.000 1.036 246 R CB 0.193 30.425 30.300 -0.114 0.000 0.899 246 R HN 0.117 nan 8.270 nan 0.000 0.473 247 N N -0.071 118.590 118.700 -0.065 0.000 2.159 247 N HA 0.058 4.805 4.740 0.012 0.000 0.217 247 N C -0.653 174.859 175.510 0.003 0.000 1.223 247 N CA 0.010 53.044 53.050 -0.027 0.000 0.896 247 N CB 0.685 39.157 38.487 -0.025 0.000 1.064 247 N HN 0.154 nan 8.380 nan 0.000 0.518 248 Q N 0.548 120.349 119.800 0.002 0.000 2.235 248 Q HA 0.304 4.651 4.340 0.012 0.000 0.250 248 Q C -0.249 175.853 176.000 0.170 0.000 0.909 248 Q CA 0.013 55.871 55.803 0.091 0.000 0.910 248 Q CB 1.692 30.487 28.738 0.096 0.000 1.223 248 Q HN 0.102 nan 8.270 nan 0.000 0.432 249 N N 0.386 119.199 118.700 0.189 0.000 2.545 249 N HA 0.228 4.974 4.740 0.012 0.000 0.289 249 N C -1.164 174.450 175.510 0.174 0.000 1.279 249 N CA -0.579 52.569 53.050 0.164 0.000 0.824 249 N CB 1.203 39.682 38.487 -0.012 0.000 1.395 249 N HN 0.453 nan 8.380 nan 0.000 0.526 250 Y N 1.145 121.402 120.300 -0.073 0.000 2.652 250 Y HA -0.005 4.553 4.550 0.013 0.000 0.344 250 Y C -0.177 175.624 175.900 -0.163 0.000 1.254 250 Y CA 0.947 58.862 58.100 -0.308 0.000 1.480 250 Y CB 0.401 38.793 38.460 -0.112 0.000 1.345 250 Y HN 0.315 nan 8.280 nan 0.000 0.617 251 Q N 6.441 125.705 119.800 -0.895 0.000 2.340 251 Q HA 0.349 4.695 4.340 0.012 0.000 0.276 251 Q C -2.781 172.659 176.000 -0.933 0.000 1.048 251 Q CA -2.285 53.209 55.803 -0.515 0.000 0.832 251 Q CB 2.822 31.623 28.738 0.105 0.000 1.373 251 Q HN 0.435 nan 8.270 nan 0.000 0.409 252 P HA 0.133 nan 4.420 nan 0.000 0.278 252 P C 0.023 177.163 177.300 -0.265 0.000 1.238 252 P CA -0.326 62.246 63.100 -0.879 0.000 0.794 252 P CB 1.001 31.850 31.700 -1.418 0.000 0.955 253 M N 1.283 120.810 119.600 -0.121 0.000 2.287 253 M HA 0.018 4.505 4.480 0.012 0.000 0.266 253 M C 1.024 177.372 176.300 0.080 0.000 1.079 253 M CA 1.801 57.119 55.300 0.030 0.000 1.146 253 M CB -0.940 31.641 32.600 -0.031 0.000 1.374 253 M HN 0.486 nan 8.290 nan 0.000 0.435 254 K N -2.615 117.792 120.400 0.011 0.000 2.571 254 K HA 0.424 4.751 4.320 0.012 0.000 0.289 254 K C -0.255 176.351 176.600 0.011 0.000 1.028 254 K CA -0.540 55.771 56.287 0.040 0.000 0.895 254 K CB 0.987 33.528 32.500 0.069 0.000 1.534 254 K HN -0.121 nan 8.250 nan 0.000 0.421 255 N N -1.584 117.144 118.700 0.047 0.000 2.857 255 N HA -0.190 4.557 4.740 0.012 0.000 0.242 255 N C 0.119 175.660 175.510 0.050 0.000 0.983 255 N CA 1.665 54.753 53.050 0.064 0.000 0.934 255 N CB -1.191 37.351 38.487 0.092 0.000 1.115 255 N HN 0.840 nan 8.380 nan 0.000 0.593 256 G N -0.179 108.581 108.800 -0.068 0.000 2.599 256 G HA2 0.484 4.451 3.960 0.012 0.000 0.264 256 G HA3 0.484 4.451 3.960 0.012 0.000 0.264 256 G C -2.383 172.519 174.900 0.004 0.000 1.200 256 G CA -0.835 44.170 45.100 -0.159 0.000 0.896 256 G HN -0.035 nan 8.290 nan 0.000 0.536 257 P HA 0.041 nan 4.420 nan 0.000 0.266 257 P C -0.219 177.167 177.300 0.143 0.000 1.195 257 P CA -0.205 62.961 63.100 0.110 0.000 0.768 257 P CB 0.343 32.106 31.700 0.105 0.000 0.838 258 F N 2.826 122.807 119.950 0.053 0.000 2.602 258 F HA 0.290 4.822 4.527 0.009 0.000 0.385 258 F C 1.524 177.391 175.800 0.112 0.000 1.063 258 F CA 1.962 60.006 58.000 0.073 0.000 1.233 258 F CB -0.418 38.625 39.000 0.072 0.000 1.067 258 F HN 0.656 nan 8.300 nan 0.000 0.564 259 G N 4.116 112.600 108.800 -0.527 0.000 2.218 259 G HA2 -0.226 3.741 3.960 0.012 0.000 0.216 259 G HA3 -0.226 3.741 3.960 0.012 0.000 0.216 259 G C 0.705 175.562 174.900 -0.073 0.000 0.994 259 G CA 0.257 45.160 45.100 -0.328 0.000 0.637 259 G HN 0.553 nan 8.290 nan 0.000 0.505 260 Q N 0.048 119.835 119.800 -0.021 0.000 2.280 260 Q HA 0.193 4.540 4.340 0.012 0.000 0.228 260 Q C 0.697 176.762 176.000 0.109 0.000 0.857 260 Q CA 0.165 56.010 55.803 0.070 0.000 0.939 260 Q CB 0.334 29.093 28.738 0.036 0.000 1.114 260 Q HN 0.684 nan 8.270 nan 0.000 0.514 261 N N 0.412 119.144 118.700 0.054 0.000 2.483 261 N HA 0.056 4.803 4.740 0.012 0.000 0.269 261 N C 0.407 176.060 175.510 0.237 0.000 1.209 261 N CA -0.325 52.803 53.050 0.130 0.000 0.969 261 N CB 0.530 39.068 38.487 0.084 0.000 1.173 261 N HN -0.128 nan 8.380 nan 0.000 0.475 262 F N 1.029 121.086 119.950 0.179 0.000 2.141 262 F HA -0.183 4.352 4.527 0.014 0.000 0.300 262 F C 1.176 176.941 175.800 -0.058 0.000 1.079 262 F CA 1.708 59.747 58.000 0.065 0.000 1.264 262 F CB 0.185 39.272 39.000 0.146 0.000 1.011 262 F HN 0.423 nan 8.300 nan 0.000 0.487 263 R N -0.070 120.398 120.500 -0.055 0.000 2.613 263 R HA 0.139 4.486 4.340 0.012 0.000 0.361 263 R C -0.713 175.536 176.300 -0.086 0.000 1.072 263 R CA -0.309 55.689 56.100 -0.171 0.000 1.089 263 R CB 0.132 30.390 30.300 -0.070 0.000 1.343 263 R HN 0.114 nan 8.270 nan 0.000 0.571 264 D N 1.466 121.805 120.400 -0.101 0.000 2.253 264 D HA 0.220 4.867 4.640 0.012 0.000 0.249 264 D C -2.402 173.779 176.300 -0.198 0.000 1.049 264 D CA -1.994 51.898 54.000 -0.180 0.000 0.929 264 D CB 1.216 41.775 40.800 -0.402 0.000 1.176 264 D HN -0.165 nan 8.370 nan 0.000 0.437 265 P HA 0.214 nan 4.420 nan 0.000 0.275 265 P C -0.431 176.803 177.300 -0.110 0.000 1.228 265 P CA -0.115 62.927 63.100 -0.096 0.000 0.786 265 P CB 0.574 32.268 31.700 -0.010 0.000 0.927 266 M N 2.746 122.344 119.600 -0.003 0.000 2.055 266 M HA 0.229 4.716 4.480 0.012 0.000 0.346 266 M C -0.298 176.000 176.300 -0.004 0.000 1.074 266 M CA -0.807 54.540 55.300 0.078 0.000 1.009 266 M CB 0.329 33.067 32.600 0.230 0.000 1.423 266 M HN 0.345 nan 8.290 nan 0.000 0.410 267 Y N 7.070 127.232 120.300 -0.230 0.000 2.903 267 Y HA -0.019 4.537 4.550 0.011 0.000 0.338 267 Y C -1.457 174.128 175.900 -0.525 0.000 1.265 267 Y CA -0.229 57.570 58.100 -0.500 0.000 1.532 267 Y CB 0.639 38.497 38.460 -1.003 0.000 1.293 267 Y HN 0.476 nan 8.280 nan 0.000 0.609 268 P HA -0.025 nan 4.420 nan 0.000 0.253 268 P C -0.485 176.144 177.300 -1.118 0.000 1.260 268 P CA 0.626 62.556 63.100 -1.949 0.000 0.800 268 P CB 0.107 30.799 31.700 -1.681 0.000 1.162 269 W N 0.111 121.104 121.300 -0.512 0.000 2.848 269 W HA 0.341 5.004 4.660 0.004 0.000 0.396 269 W C 1.110 177.499 176.519 -0.217 0.000 1.553 269 W CA -0.661 56.459 57.345 -0.375 0.000 1.488 269 W CB -0.446 28.735 29.460 -0.464 0.000 1.732 269 W HN -0.158 nan 8.180 nan 0.000 0.681 270 N N -0.708 118.056 118.700 0.108 0.000 2.220 270 N HA -0.061 4.686 4.740 0.012 0.000 0.195 270 N C 0.566 176.079 175.510 0.005 0.000 1.123 270 N CA 0.049 53.125 53.050 0.043 0.000 0.874 270 N CB 0.646 39.153 38.487 0.034 0.000 0.995 270 N HN 0.185 nan 8.380 nan 0.000 0.498 271 T N 0.988 115.539 114.554 -0.005 0.000 2.930 271 T HA 0.092 4.449 4.350 0.012 0.000 0.306 271 T C 0.455 175.109 174.700 -0.077 0.000 1.045 271 T CA -0.148 61.902 62.100 -0.083 0.000 1.134 271 T CB 0.747 69.499 68.868 -0.193 0.000 0.961 271 T HN 0.142 nan 8.240 nan 0.000 0.545 272 T N 2.471 116.945 114.554 -0.133 0.000 2.950 272 T HA 0.536 4.893 4.350 0.012 0.000 0.288 272 T C -2.048 172.509 174.700 -0.238 0.000 1.035 272 T CA -1.974 60.016 62.100 -0.184 0.000 1.028 272 T CB 1.396 70.117 68.868 -0.244 0.000 1.109 272 T HN 0.308 nan 8.240 nan 0.000 0.514 273 P HA -0.085 nan 4.420 nan 0.000 0.216 273 P C 1.442 178.512 177.300 -0.384 0.000 1.150 273 P CA 0.982 63.849 63.100 -0.389 0.000 0.837 273 P CB 0.123 31.327 31.700 -0.828 0.000 0.786 274 E N -0.095 119.691 120.200 -0.690 0.000 2.058 274 E HA -0.243 4.114 4.350 0.012 0.000 0.194 274 E C 1.329 177.745 176.600 -0.307 0.000 0.997 274 E CA 1.344 57.289 56.400 -0.758 0.000 0.801 274 E CB -0.451 28.547 29.700 -1.170 0.000 0.746 274 E HN 0.169 nan 8.360 nan 0.000 0.450 275 D N -0.033 120.207 120.400 -0.266 0.000 2.271 275 D HA -0.144 4.503 4.640 0.012 0.000 0.207 275 D C 1.561 177.795 176.300 -0.110 0.000 0.983 275 D CA 1.473 55.375 54.000 -0.164 0.000 0.878 275 D CB 0.227 40.933 40.800 -0.156 0.000 0.920 275 D HN 0.295 nan 8.370 nan 0.000 0.479 276 V N -3.130 116.736 119.914 -0.080 0.000 3.159 276 V HA 0.198 4.325 4.120 0.012 0.000 0.333 276 V C 1.561 177.663 176.094 0.013 0.000 1.424 276 V CA -0.269 62.023 62.300 -0.012 0.000 1.125 276 V CB 0.471 32.321 31.823 0.045 0.000 1.075 276 V HN -0.159 nan 8.190 nan 0.000 0.482 277 M N 1.832 121.432 119.600 0.000 0.000 2.229 277 M HA 0.108 4.595 4.480 0.012 0.000 0.264 277 M C 0.948 177.177 176.300 -0.119 0.000 1.063 277 M CA 1.274 56.584 55.300 0.016 0.000 1.114 277 M CB -1.018 31.661 32.600 0.132 0.000 1.387 277 M HN 0.701 nan 8.290 nan 0.000 0.420 278 N N 0.360 118.978 118.700 -0.137 0.000 2.558 278 N HA 0.099 4.846 4.740 0.012 0.000 0.242 278 N C 0.616 175.937 175.510 -0.316 0.000 0.979 278 N CA -0.127 52.771 53.050 -0.254 0.000 0.931 278 N CB 0.457 38.812 38.487 -0.221 0.000 1.122 278 N HN 0.241 nan 8.380 nan 0.000 0.508 279 H N 2.379 121.259 119.070 -0.316 0.000 2.421 279 H HA -0.011 4.552 4.556 0.011 0.000 0.298 279 H C 1.823 176.765 175.328 -0.643 0.000 1.087 279 H CA 1.406 57.125 56.048 -0.549 0.000 1.330 279 H CB 0.062 29.427 29.762 -0.660 0.000 1.388 279 H HN 0.476 nan 8.280 nan 0.000 0.526 280 R N 0.489 120.481 120.500 -0.847 0.000 2.105 280 R HA -0.089 4.258 4.340 0.012 0.000 0.239 280 R C 1.782 177.895 176.300 -0.312 0.000 1.135 280 R CA 1.360 57.156 56.100 -0.506 0.000 0.967 280 R CB -0.017 29.983 30.300 -0.501 0.000 0.861 280 R HN 0.162 nan 8.270 nan 0.000 0.442 281 K N -0.026 120.206 120.400 -0.280 0.000 2.217 281 K HA 0.024 4.351 4.320 0.012 0.000 0.202 281 K C 1.416 177.945 176.600 -0.119 0.000 1.051 281 K CA 0.881 57.066 56.287 -0.169 0.000 0.952 281 K CB 0.079 32.492 32.500 -0.144 0.000 0.736 281 K HN 0.214 nan 8.250 nan 0.000 0.453 282 L N -1.296 119.842 121.223 -0.142 0.000 2.552 282 L HA 0.121 4.468 4.340 0.012 0.000 0.227 282 L C 1.071 177.974 176.870 0.056 0.000 1.146 282 L CA 0.564 55.389 54.840 -0.025 0.000 0.858 282 L CB -0.208 41.882 42.059 0.052 0.000 0.969 282 L HN 0.418 nan 8.230 nan 0.000 0.451 283 G N -0.281 108.507 108.800 -0.020 0.000 2.141 283 G HA2 -0.301 3.666 3.960 0.012 0.000 0.231 283 G HA3 -0.301 3.666 3.960 0.012 0.000 0.231 283 G C -0.046 174.941 174.900 0.146 0.000 0.984 283 G CA 0.146 45.289 45.100 0.072 0.000 0.660 283 G HN 0.454 nan 8.290 nan 0.000 0.525 284 Y N -1.344 118.974 120.300 0.031 0.000 2.609 284 Y HA 0.829 5.385 4.550 0.011 0.000 0.342 284 Y C -0.227 175.682 175.900 0.015 0.000 1.058 284 Y CA -1.312 56.783 58.100 -0.009 0.000 1.055 284 Y CB 1.529 39.943 38.460 -0.077 0.000 1.292 284 Y HN 1.009 nan 8.280 nan 0.000 0.476 285 V N -1.321 118.642 119.914 0.081 0.000 3.159 285 V HA 0.639 4.766 4.120 0.012 0.000 0.308 285 V C -1.552 174.454 176.094 -0.146 0.000 1.190 285 V CA -1.301 60.989 62.300 -0.016 0.000 1.037 285 V CB 1.669 33.531 31.823 0.066 0.000 1.060 285 V HN 0.951 nan 8.190 nan 0.000 0.437 286 Y N 0.000 120.319 120.300 0.032 0.000 2.660 286 Y HA 0.000 4.557 4.550 0.012 0.000 0.201 286 Y CA 0.000 58.130 58.100 0.050 0.000 1.940 286 Y CB 0.000 38.382 38.460 -0.131 0.000 1.050 286 Y HN 0.000 nan 8.280 nan 0.000 0.758