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 2h1f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLIVKTSS MGDVLHTLPA LTDAQQAIPG IKFDWVVEEG FAQIPSWHAA DATA SEQUENCE VERVIPVAIR RWRKAWFSAP IKAERKAFRE ALQAKNYDAV IDAQGLVKSA DATA SEQUENCE ALVTRLAHGV KHGMDWQTAR EPLASLFYNR KHHIAKQQHA VERTRELFAK DATA SEQUENCE SLGYSKPQTQ GDYAIAQHFL TNLPTDAGEY AVFLHATTRD DKHWPEEHWR DATA SEQUENCE ELIGLLADSG IRIKLPWGAP HEEERAKRLA EGFAYVEVLP KMSLEGVARV DATA SEQUENCE LAGAKFVVSV DTGLSHLTAA LDRPNITVYG PTDPGLIGGY GKNQMVCRAP DATA SEQUENCE GNELSQLTAN AVKQFIEENA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.249 176.300 -0.085 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 R N 3.876 124.356 120.500 -0.033 0.000 2.451 2 R HA 0.829 5.169 4.340 0.001 0.000 0.307 2 R C -2.380 173.974 176.300 0.091 0.000 0.965 2 R CA -0.391 55.714 56.100 0.008 0.000 0.865 2 R CB 1.822 32.178 30.300 0.092 0.000 1.174 2 R HN 0.480 nan 8.270 nan 0.000 0.455 3 V N 5.173 125.035 119.914 -0.087 0.000 2.667 3 V HA 0.532 4.653 4.120 0.001 0.000 0.308 3 V C -0.751 175.232 176.094 -0.185 0.000 1.048 3 V CA -1.053 61.188 62.300 -0.099 0.000 0.928 3 V CB 1.706 33.438 31.823 -0.152 0.000 1.004 3 V HN 0.677 nan 8.190 nan 0.000 0.444 4 L N 5.197 126.118 121.223 -0.503 0.000 2.296 4 L HA 0.647 4.988 4.340 0.001 0.000 0.286 4 L C -0.596 176.055 176.870 -0.364 0.000 1.023 4 L CA 0.208 54.642 54.840 -0.678 0.000 0.812 4 L CB 1.076 42.355 42.059 -1.300 0.000 1.223 4 L HN 0.526 nan 8.230 nan 0.000 0.421 5 I N 5.456 125.842 120.570 -0.306 0.000 2.377 5 I HA 0.410 4.580 4.170 0.001 0.000 0.293 5 I C -0.745 175.208 176.117 -0.273 0.000 0.987 5 I CA -0.844 60.209 61.300 -0.413 0.000 1.185 5 I CB 1.845 39.354 38.000 -0.817 0.000 1.341 5 I HN 0.238 nan 8.210 nan 0.000 0.455 6 V N 6.145 125.943 119.914 -0.193 0.000 2.304 6 V HA 0.430 4.551 4.120 0.001 0.000 0.278 6 V C -0.268 175.816 176.094 -0.015 0.000 1.018 6 V CA -0.472 61.807 62.300 -0.034 0.000 0.814 6 V CB 1.040 32.865 31.823 0.003 0.000 1.021 6 V HN 0.617 nan 8.190 nan 0.000 0.440 7 K N 2.912 123.378 120.400 0.110 0.000 2.805 7 K HA 0.267 4.588 4.320 0.001 0.000 0.276 7 K C 0.648 177.461 176.600 0.354 0.000 1.209 7 K CA 0.470 56.871 56.287 0.190 0.000 1.065 7 K CB 1.034 33.628 32.500 0.158 0.000 1.363 7 K HN 0.668 nan 8.250 nan 0.000 0.546 8 T N -1.817 112.857 114.554 0.199 0.000 2.939 8 T HA 0.173 4.523 4.350 0.001 0.000 0.254 8 T C 0.729 175.540 174.700 0.185 0.000 1.041 8 T CA 0.403 62.597 62.100 0.157 0.000 1.142 8 T CB 0.092 68.990 68.868 0.049 0.000 0.874 8 T HN 0.222 nan 8.240 nan 0.000 0.452 9 S N -0.034 115.757 115.700 0.151 0.000 2.599 9 S HA 0.576 5.046 4.470 0.001 0.000 0.294 9 S C -0.905 173.748 174.600 0.088 0.000 1.094 9 S CA 0.138 58.464 58.200 0.210 0.000 0.931 9 S CB 1.217 64.507 63.200 0.151 0.000 1.093 9 S HN 1.068 nan 8.310 nan 0.000 0.488 10 S N 3.268 119.019 115.700 0.085 0.000 2.753 10 S HA -0.137 4.334 4.470 0.001 0.000 0.856 10 S C 0.567 174.842 174.600 -0.543 0.000 0.814 10 S CA 0.532 58.646 58.200 -0.143 0.000 1.543 10 S CB -1.474 61.669 63.200 -0.095 0.000 1.109 10 S HN 0.937 nan 8.310 nan 0.000 0.287 11 M N 5.550 124.552 119.600 -0.997 0.000 2.088 11 M HA -0.096 4.384 4.480 0.001 0.000 0.256 11 M C 2.152 178.090 176.300 -0.603 0.000 1.071 11 M CA 2.877 57.485 55.300 -1.153 0.000 1.097 11 M CB -1.123 30.991 32.600 -0.810 0.000 1.315 11 M HN 0.964 nan 8.290 nan 0.000 0.406 12 G N 0.184 108.702 108.800 -0.470 0.000 2.491 12 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 12 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 12 G C 0.983 175.420 174.900 -0.771 0.000 1.180 12 G CA 1.466 46.148 45.100 -0.697 0.000 0.774 12 G HN 0.512 nan 8.290 nan 0.000 0.562 13 D N 0.126 120.282 120.400 -0.406 0.000 2.144 13 D HA -0.089 4.551 4.640 0.001 0.000 0.199 13 D C 2.749 178.985 176.300 -0.106 0.000 0.984 13 D CA 0.814 54.710 54.000 -0.174 0.000 0.834 13 D CB -0.465 40.295 40.800 -0.067 0.000 0.955 13 D HN 0.238 nan 8.370 nan 0.000 0.465 14 V N 1.165 120.985 119.914 -0.157 0.000 2.261 14 V HA -0.212 3.908 4.120 0.001 0.000 0.246 14 V C 2.693 178.801 176.094 0.022 0.000 1.047 14 V CA 1.137 63.433 62.300 -0.007 0.000 1.015 14 V CB -0.504 31.203 31.823 -0.194 0.000 0.642 14 V HN 0.173 nan 8.190 nan 0.000 0.446 15 L N -0.612 120.529 121.223 -0.137 0.000 2.079 15 L HA -0.236 4.105 4.340 0.001 0.000 0.210 15 L C 2.396 179.394 176.870 0.214 0.000 1.081 15 L CA 1.886 56.730 54.840 0.007 0.000 0.752 15 L CB -0.820 41.190 42.059 -0.082 0.000 0.896 15 L HN 0.461 nan 8.230 nan 0.000 0.433 16 H N -1.576 117.569 119.070 0.126 0.000 2.545 16 H HA -0.080 4.477 4.556 0.001 0.000 0.282 16 H C 1.950 177.209 175.328 -0.116 0.000 1.020 16 H CA 0.891 56.960 56.048 0.034 0.000 1.243 16 H CB 0.132 29.889 29.762 -0.008 0.000 1.377 16 H HN 0.277 nan 8.280 nan 0.000 0.581 17 T N 0.435 115.025 114.554 0.060 0.000 3.014 17 T HA -0.015 4.336 4.350 0.001 0.000 0.263 17 T C 2.060 176.615 174.700 -0.241 0.000 1.078 17 T CA 0.227 62.255 62.100 -0.121 0.000 1.135 17 T CB 0.054 68.909 68.868 -0.022 0.000 0.895 17 T HN 0.247 nan 8.240 nan 0.000 0.480 18 L N 1.046 122.277 121.223 0.013 0.000 2.013 18 L HA -0.104 4.237 4.340 0.001 0.000 0.212 18 L C -0.574 176.202 176.870 -0.156 0.000 1.073 18 L CA 1.580 56.441 54.840 0.036 0.000 0.753 18 L CB -1.813 40.458 42.059 0.353 0.000 0.890 18 L HN 0.168 nan 8.230 nan 0.000 0.432 19 P HA -0.174 nan 4.420 nan 0.000 0.219 19 P C 1.359 178.456 177.300 -0.338 0.000 1.146 19 P CA 1.687 64.592 63.100 -0.325 0.000 0.808 19 P CB -0.001 31.384 31.700 -0.525 0.000 0.779 20 A N -1.113 121.368 122.820 -0.565 0.000 1.929 20 A HA -0.111 4.209 4.320 0.001 0.000 0.216 20 A C 1.952 179.108 177.584 -0.714 0.000 1.176 20 A CA 1.241 52.803 52.037 -0.792 0.000 0.628 20 A CB -1.467 16.578 19.000 -1.593 0.000 0.816 20 A HN 0.085 nan 8.150 nan 0.000 0.444 21 L N -0.335 120.418 121.223 -0.785 0.000 2.093 21 L HA -0.112 4.228 4.340 0.001 0.000 0.208 21 L C 2.685 179.488 176.870 -0.111 0.000 1.085 21 L CA 2.138 56.608 54.840 -0.617 0.000 0.755 21 L CB -0.941 40.503 42.059 -1.026 0.000 0.904 21 L HN 0.314 nan 8.230 nan 0.000 0.435 22 T N -0.987 113.566 114.554 -0.002 0.000 2.746 22 T HA -0.170 4.181 4.350 0.001 0.000 0.267 22 T C 1.460 176.194 174.700 0.056 0.000 1.039 22 T CA 1.493 63.701 62.100 0.179 0.000 1.142 22 T CB -0.274 68.703 68.868 0.182 0.000 0.866 22 T HN 0.309 nan 8.240 nan 0.000 0.444 23 D N 1.467 121.854 120.400 -0.021 0.000 2.104 23 D HA -0.041 4.600 4.640 0.001 0.000 0.194 23 D C 2.394 178.578 176.300 -0.192 0.000 0.994 23 D CA 1.329 55.287 54.000 -0.070 0.000 0.830 23 D CB -0.569 40.236 40.800 0.008 0.000 0.959 23 D HN 0.404 nan 8.370 nan 0.000 0.452 24 A N 0.792 123.603 122.820 -0.014 0.000 1.883 24 A HA -0.264 4.057 4.320 0.001 0.000 0.217 24 A C 2.168 179.763 177.584 0.019 0.000 1.186 24 A CA 2.028 54.087 52.037 0.037 0.000 0.624 24 A CB -0.822 18.544 19.000 0.610 0.000 0.822 24 A HN 0.279 nan 8.150 nan 0.000 0.444 25 Q N -0.656 119.233 119.800 0.147 0.000 2.124 25 Q HA -0.247 4.093 4.340 0.001 0.000 0.202 25 Q C 2.176 178.190 176.000 0.024 0.000 0.977 25 Q CA 1.833 57.711 55.803 0.124 0.000 0.850 25 Q CB -0.165 28.709 28.738 0.227 0.000 0.901 25 Q HN 0.807 nan 8.270 nan 0.000 0.429 26 Q N -0.800 118.991 119.800 -0.016 0.000 2.167 26 Q HA -0.074 4.266 4.340 0.001 0.000 0.202 26 Q C 1.832 177.771 176.000 -0.102 0.000 0.970 26 Q CA 1.164 56.940 55.803 -0.046 0.000 0.855 26 Q CB 0.044 28.756 28.738 -0.044 0.000 0.911 26 Q HN 0.441 nan 8.270 nan 0.000 0.438 27 A N 0.339 123.029 122.820 -0.217 0.000 2.030 27 A HA 0.128 4.448 4.320 0.001 0.000 0.215 27 A C 1.066 178.565 177.584 -0.141 0.000 1.164 27 A CA 0.324 52.209 52.037 -0.252 0.000 0.697 27 A CB 0.442 19.085 19.000 -0.596 0.000 0.827 27 A HN 0.216 nan 8.150 nan 0.000 0.457 28 I N 1.026 121.531 120.570 -0.110 0.000 2.595 28 I HA 0.241 4.411 4.170 0.001 0.000 0.275 28 I C -2.865 173.236 176.117 -0.026 0.000 1.092 28 I CA -2.092 59.184 61.300 -0.040 0.000 1.145 28 I CB 1.718 39.712 38.000 -0.010 0.000 1.276 28 I HN -0.052 nan 8.210 nan 0.000 0.497 29 P HA 0.060 nan 4.420 nan 0.000 0.265 29 P C 1.072 178.368 177.300 -0.007 0.000 1.187 29 P CA 0.835 63.933 63.100 -0.004 0.000 0.766 29 P CB 0.676 32.375 31.700 -0.001 0.000 0.820 30 G N 2.562 111.363 108.800 0.001 0.000 2.205 30 G HA2 -0.296 3.664 3.960 0.001 0.000 0.261 30 G HA3 -0.296 3.664 3.960 0.001 0.000 0.261 30 G C 0.286 175.163 174.900 -0.038 0.000 0.980 30 G CA -0.152 44.944 45.100 -0.007 0.000 0.632 30 G HN 0.625 nan 8.290 nan 0.000 0.533 31 I N 1.018 121.545 120.570 -0.072 0.000 2.588 31 I HA 0.409 4.580 4.170 0.001 0.000 0.283 31 I C -0.083 175.885 176.117 -0.249 0.000 1.119 31 I CA -0.035 61.149 61.300 -0.193 0.000 1.419 31 I CB 0.327 38.175 38.000 -0.254 0.000 1.394 31 I HN -0.094 nan 8.210 nan 0.000 0.562 32 K N 7.056 127.266 120.400 -0.317 0.000 2.375 32 K HA 0.503 4.824 4.320 0.001 0.000 0.249 32 K C -1.399 174.994 176.600 -0.345 0.000 0.942 32 K CA -0.512 55.657 56.287 -0.196 0.000 0.806 32 K CB 2.110 34.603 32.500 -0.011 0.000 1.227 32 K HN 0.371 nan 8.250 nan 0.000 0.430 33 F N 0.440 120.447 119.950 0.094 0.000 2.546 33 F HA 0.333 4.861 4.527 0.001 0.000 0.320 33 F C 0.280 176.147 175.800 0.111 0.000 1.076 33 F CA -0.792 57.245 58.000 0.061 0.000 0.928 33 F CB 1.783 40.799 39.000 0.027 0.000 1.189 33 F HN 0.268 nan 8.300 nan 0.000 0.465 34 D N 0.684 121.243 120.400 0.264 0.000 2.269 34 D HA 0.272 4.912 4.640 0.001 0.000 0.244 34 D C -1.526 174.920 176.300 0.242 0.000 0.992 34 D CA -0.109 54.034 54.000 0.238 0.000 0.894 34 D CB 1.832 42.760 40.800 0.213 0.000 1.248 34 D HN 0.403 nan 8.370 nan 0.000 0.468 35 W N 2.683 124.013 121.300 0.051 0.000 2.830 35 W HA 0.401 5.061 4.660 0.001 0.000 0.335 35 W C -1.695 174.843 176.519 0.032 0.000 1.043 35 W CA -0.792 56.565 57.345 0.020 0.000 1.239 35 W CB 1.163 30.623 29.460 0.001 0.000 1.378 35 W HN 0.001 nan 8.180 nan 0.000 0.456 36 V N 7.074 127.263 119.914 0.458 0.000 2.432 36 V HA 0.450 4.571 4.120 0.001 0.000 0.271 36 V C -0.211 176.094 176.094 0.351 0.000 1.046 36 V CA -0.456 62.047 62.300 0.340 0.000 0.945 36 V CB 0.818 32.813 31.823 0.286 0.000 0.992 36 V HN 0.311 nan 8.190 nan 0.000 0.471 37 V N 4.485 124.483 119.914 0.141 0.000 3.049 37 V HA 0.540 4.660 4.120 0.001 0.000 0.309 37 V C -0.360 175.670 176.094 -0.106 0.000 1.148 37 V CA -0.730 61.583 62.300 0.022 0.000 0.990 37 V CB 2.423 34.122 31.823 -0.208 0.000 1.039 37 V HN 0.842 nan 8.190 nan 0.000 0.430 38 E N 2.719 122.844 120.200 -0.126 0.000 2.465 38 E HA 0.008 4.359 4.350 0.001 0.000 0.260 38 E C 1.243 177.593 176.600 -0.417 0.000 0.980 38 E CA 0.907 57.111 56.400 -0.326 0.000 0.927 38 E CB 1.116 30.565 29.700 -0.418 0.000 0.934 38 E HN 0.863 nan 8.360 nan 0.000 0.459 39 E N 2.642 122.590 120.200 -0.419 0.000 2.114 39 E HA -0.250 4.100 4.350 0.001 0.000 0.199 39 E C 1.649 178.018 176.600 -0.384 0.000 1.008 39 E CA 1.468 57.662 56.400 -0.344 0.000 0.810 39 E CB -0.375 29.140 29.700 -0.308 0.000 0.739 39 E HN 0.602 nan 8.360 nan 0.000 0.456 40 G N 0.013 108.459 108.800 -0.591 0.000 2.498 40 G HA2 -0.182 3.779 3.960 0.001 0.000 0.219 40 G HA3 -0.182 3.779 3.960 0.001 0.000 0.219 40 G C 0.722 175.344 174.900 -0.463 0.000 1.119 40 G CA 0.711 45.447 45.100 -0.606 0.000 0.766 40 G HN 0.297 nan 8.290 nan 0.000 0.552 41 F N -0.100 119.731 119.950 -0.199 0.000 2.688 41 F HA 0.532 5.060 4.527 0.001 0.000 0.310 41 F C 2.166 177.747 175.800 -0.365 0.000 1.098 41 F CA -1.035 56.806 58.000 -0.265 0.000 1.228 41 F CB -0.277 38.562 39.000 -0.269 0.000 1.042 41 F HN 0.126 nan 8.300 nan 0.000 0.557 42 A N 0.289 122.986 122.820 -0.205 0.000 2.042 42 A HA -0.261 4.059 4.320 0.001 0.000 0.222 42 A C 2.129 179.517 177.584 -0.327 0.000 1.167 42 A CA 1.883 53.769 52.037 -0.251 0.000 0.649 42 A CB -0.563 18.331 19.000 -0.176 0.000 0.809 42 A HN 0.497 nan 8.150 nan 0.000 0.457 43 Q N -0.784 118.820 119.800 -0.326 0.000 2.230 43 Q HA 0.004 4.345 4.340 0.001 0.000 0.202 43 Q C 1.945 177.233 176.000 -1.187 0.000 0.963 43 Q CA 0.971 56.506 55.803 -0.446 0.000 0.866 43 Q CB -0.258 28.417 28.738 -0.105 0.000 0.931 43 Q HN 0.771 nan 8.270 nan 0.000 0.452 44 I N 1.246 121.081 120.570 -1.225 0.000 2.163 44 I HA -0.238 3.932 4.170 0.001 0.000 0.243 44 I C -0.707 174.729 176.117 -1.136 0.000 1.085 44 I CA 1.233 61.589 61.300 -1.574 0.000 1.347 44 I CB -1.378 36.111 38.000 -0.852 0.000 1.044 44 I HN 0.120 nan 8.210 nan 0.000 0.408 45 P HA -0.116 nan 4.420 nan 0.000 0.221 45 P C 1.708 178.837 177.300 -0.284 0.000 1.150 45 P CA 1.449 64.167 63.100 -0.637 0.000 0.800 45 P CB -0.100 31.109 31.700 -0.818 0.000 0.787 46 S N -2.174 113.286 115.700 -0.399 0.000 2.507 46 S HA -0.129 4.342 4.470 0.001 0.000 0.235 46 S C 1.392 175.965 174.600 -0.044 0.000 0.988 46 S CA 0.445 58.550 58.200 -0.158 0.000 0.944 46 S CB -1.228 61.896 63.200 -0.126 0.000 0.762 46 S HN 0.138 nan 8.310 nan 0.000 0.526 47 W N 1.488 122.656 121.300 -0.221 0.000 2.770 47 W HA 0.349 5.010 4.660 0.001 0.000 0.256 47 W C 1.351 177.829 176.519 -0.068 0.000 1.291 47 W CA -0.609 56.501 57.345 -0.392 0.000 1.396 47 W CB -1.173 28.077 29.460 -0.350 0.000 1.114 47 W HN 0.420 nan 8.180 nan 0.000 0.637 48 H N 0.249 119.417 119.070 0.163 0.000 2.548 48 H HA 0.365 4.921 4.556 0.001 0.000 0.331 48 H C 1.148 176.585 175.328 0.182 0.000 1.093 48 H CA 0.658 56.818 56.048 0.188 0.000 1.367 48 H CB 1.867 31.748 29.762 0.197 0.000 1.455 48 H HN -0.029 nan 8.280 nan 0.000 0.519 49 A N 4.174 127.052 122.820 0.096 0.000 2.015 49 A HA -0.067 4.254 4.320 0.001 0.000 0.219 49 A C 2.087 179.868 177.584 0.328 0.000 1.163 49 A CA 1.363 53.511 52.037 0.185 0.000 0.646 49 A CB -0.399 18.643 19.000 0.071 0.000 0.806 49 A HN 0.718 nan 8.150 nan 0.000 0.448 50 A N -0.787 122.398 122.820 0.607 0.000 2.238 50 A HA 0.438 4.759 4.320 0.001 0.000 0.208 50 A C 0.629 178.494 177.584 0.469 0.000 1.177 50 A CA 0.171 52.509 52.037 0.501 0.000 0.804 50 A CB -0.235 19.131 19.000 0.610 0.000 0.823 50 A HN 0.214 nan 8.150 nan 0.000 0.482 51 V N 0.367 120.532 119.914 0.418 0.000 2.465 51 V HA 0.248 4.369 4.120 0.001 0.000 0.279 51 V C 0.939 177.182 176.094 0.249 0.000 1.045 51 V CA -0.016 62.496 62.300 0.354 0.000 0.938 51 V CB 1.398 33.416 31.823 0.325 0.000 0.986 51 V HN 0.629 nan 8.190 nan 0.000 0.467 52 E N 3.822 124.160 120.200 0.230 0.000 2.205 52 E HA 0.264 4.615 4.350 0.001 0.000 0.219 52 E C 0.817 177.511 176.600 0.156 0.000 0.948 52 E CA 0.137 56.639 56.400 0.170 0.000 0.993 52 E CB 0.336 30.128 29.700 0.153 0.000 1.441 52 E HN 0.481 nan 8.360 nan 0.000 0.511 53 R N 0.624 121.227 120.500 0.172 0.000 2.349 53 R HA 0.389 4.730 4.340 0.001 0.000 0.299 53 R C -1.140 175.262 176.300 0.170 0.000 1.027 53 R CA -0.441 55.752 56.100 0.155 0.000 0.958 53 R CB 1.529 31.927 30.300 0.163 0.000 1.047 53 R HN 0.119 nan 8.270 nan 0.000 0.468 54 V N 6.212 126.198 119.914 0.120 0.000 2.384 54 V HA 0.391 4.512 4.120 0.001 0.000 0.287 54 V C 0.063 176.220 176.094 0.104 0.000 1.020 54 V CA -0.540 61.816 62.300 0.093 0.000 0.850 54 V CB 1.665 33.482 31.823 -0.010 0.000 0.987 54 V HN 0.597 nan 8.190 nan 0.000 0.436 55 I N 8.139 128.799 120.570 0.151 0.000 2.405 55 I HA 0.353 4.524 4.170 0.001 0.000 0.280 55 I C -2.312 173.917 176.117 0.187 0.000 1.027 55 I CA -1.853 59.565 61.300 0.196 0.000 1.161 55 I CB 2.053 40.207 38.000 0.257 0.000 1.300 55 I HN 0.416 nan 8.210 nan 0.000 0.463 56 P HA 0.190 nan 4.420 nan 0.000 0.276 56 P C -0.588 176.649 177.300 -0.104 0.000 1.230 56 P CA -0.077 63.009 63.100 -0.023 0.000 0.776 56 P CB 1.835 33.499 31.700 -0.059 0.000 0.888 57 V N -0.644 119.050 119.914 -0.367 0.000 3.074 57 V HA 0.950 5.071 4.120 0.001 0.000 0.314 57 V C -0.400 175.101 176.094 -0.988 0.000 1.117 57 V CA -1.306 60.490 62.300 -0.839 0.000 1.014 57 V CB 1.695 33.023 31.823 -0.824 0.000 1.057 57 V HN 0.596 nan 8.190 nan 0.000 0.438 58 A N 2.379 124.154 122.820 -1.741 0.000 3.409 58 A HA 0.548 4.869 4.320 0.001 0.000 0.282 58 A C 0.610 177.443 177.584 -1.250 0.000 1.064 58 A CA -0.324 50.911 52.037 -1.338 0.000 0.889 58 A CB -0.220 18.031 19.000 -1.248 0.000 1.251 58 A HN 0.733 nan 8.150 nan 0.000 0.538 59 I N 0.022 120.187 120.570 -0.675 0.000 2.118 59 I HA -0.249 3.922 4.170 0.001 0.000 0.241 59 I C 2.498 178.623 176.117 0.013 0.000 1.070 59 I CA 1.772 62.986 61.300 -0.143 0.000 1.327 59 I CB -0.988 36.970 38.000 -0.070 0.000 1.034 59 I HN 0.724 nan 8.210 nan 0.000 0.405 60 R N 0.485 120.929 120.500 -0.093 0.000 2.081 60 R HA -0.161 4.179 4.340 0.001 0.000 0.235 60 R C 2.571 178.876 176.300 0.008 0.000 1.131 60 R CA 1.366 57.450 56.100 -0.026 0.000 0.960 60 R CB -0.138 30.125 30.300 -0.061 0.000 0.856 60 R HN 0.258 nan 8.270 nan 0.000 0.436 61 R N -0.470 119.984 120.500 -0.076 0.000 2.075 61 R HA -0.145 4.195 4.340 0.001 0.000 0.232 61 R C 1.814 178.205 176.300 0.151 0.000 1.126 61 R CA 1.512 57.605 56.100 -0.012 0.000 0.963 61 R CB -0.189 30.051 30.300 -0.100 0.000 0.858 61 R HN 0.276 nan 8.270 nan 0.000 0.435 62 W N 0.887 122.168 121.300 -0.033 0.000 2.374 62 W HA -0.095 4.566 4.660 0.001 0.000 0.288 62 W C 2.156 178.800 176.519 0.208 0.000 1.218 62 W CA 0.627 57.921 57.345 -0.086 0.000 1.245 62 W CB -0.810 28.450 29.460 -0.335 0.000 1.126 62 W HN 0.127 nan 8.180 nan 0.000 0.545 63 R N 1.450 122.289 120.500 0.565 0.000 2.193 63 R HA -0.107 4.233 4.340 0.001 0.000 0.229 63 R C 0.577 177.044 176.300 0.280 0.000 1.110 63 R CA 1.152 57.529 56.100 0.462 0.000 0.988 63 R CB -0.516 29.912 30.300 0.213 0.000 0.871 63 R HN -0.080 nan 8.270 nan 0.000 0.458 64 K N 0.316 120.841 120.400 0.209 0.000 2.265 64 K HA 0.418 4.739 4.320 0.001 0.000 0.242 64 K C -0.749 175.933 176.600 0.137 0.000 1.137 64 K CA 0.432 56.804 56.287 0.142 0.000 1.082 64 K CB 0.752 33.309 32.500 0.095 0.000 1.731 64 K HN 0.249 nan 8.250 nan 0.000 0.392 65 A N 1.179 124.097 122.820 0.164 0.000 4.919 65 A HA -0.080 4.240 4.320 0.001 0.000 0.143 65 A C 0.505 178.154 177.584 0.108 0.000 1.176 65 A CA -0.382 51.734 52.037 0.132 0.000 1.017 65 A CB -2.060 16.986 19.000 0.077 0.000 0.774 65 A HN 0.922 nan 8.150 nan 0.000 0.530 66 W N -0.264 121.001 121.300 -0.057 0.000 2.364 66 W HA -0.083 4.577 4.660 0.001 0.000 0.281 66 W C 0.608 176.846 176.519 -0.468 0.000 1.219 66 W CA 2.063 59.243 57.345 -0.275 0.000 1.220 66 W CB -0.065 29.169 29.460 -0.378 0.000 1.127 66 W HN 0.652 nan 8.180 nan 0.000 0.556 67 F N 0.984 121.013 119.950 0.132 0.000 2.647 67 F HA 0.077 4.604 4.527 0.001 0.000 0.300 67 F C 1.255 177.041 175.800 -0.024 0.000 1.106 67 F CA -0.061 57.965 58.000 0.043 0.000 1.313 67 F CB -0.486 38.578 39.000 0.107 0.000 1.007 67 F HN -0.329 nan 8.300 nan 0.000 0.536 68 S N 0.090 115.819 115.700 0.048 0.000 2.580 68 S HA 0.471 4.942 4.470 0.001 0.000 0.274 68 S C 1.403 175.975 174.600 -0.046 0.000 1.329 68 S CA -0.245 57.964 58.200 0.014 0.000 1.036 68 S CB 1.778 64.975 63.200 -0.006 0.000 0.919 68 S HN 0.250 nan 8.310 nan 0.000 0.515 69 A N 3.032 125.838 122.820 -0.024 0.000 1.940 69 A HA 0.022 4.343 4.320 0.001 0.000 0.219 69 A C -0.376 177.158 177.584 -0.084 0.000 1.176 69 A CA 1.527 53.537 52.037 -0.045 0.000 0.631 69 A CB -2.117 16.869 19.000 -0.022 0.000 0.814 69 A HN 0.747 nan 8.150 nan 0.000 0.446 70 P HA -0.112 nan 4.420 nan 0.000 0.215 70 P C 1.421 178.623 177.300 -0.165 0.000 1.157 70 P CA 0.893 63.940 63.100 -0.089 0.000 0.863 70 P CB -0.088 31.580 31.700 -0.054 0.000 0.787 71 I N -0.940 119.490 120.570 -0.233 0.000 2.286 71 I HA -0.215 3.955 4.170 0.001 0.000 0.245 71 I C 2.352 178.108 176.117 -0.602 0.000 1.104 71 I CA 1.226 62.250 61.300 -0.461 0.000 1.397 71 I CB -0.368 37.338 38.000 -0.491 0.000 1.072 71 I HN -0.129 nan 8.210 nan 0.000 0.417 72 K N 1.649 121.793 120.400 -0.427 0.000 2.113 72 K HA -0.199 4.121 4.320 0.001 0.000 0.208 72 K C 1.993 178.409 176.600 -0.306 0.000 1.047 72 K CA 1.835 57.904 56.287 -0.364 0.000 0.928 72 K CB -0.362 32.035 32.500 -0.171 0.000 0.716 72 K HN 0.325 nan 8.250 nan 0.000 0.446 73 A N 0.631 123.309 122.820 -0.237 0.000 1.855 73 A HA -0.171 4.149 4.320 0.001 0.000 0.215 73 A C 2.036 179.500 177.584 -0.200 0.000 1.191 73 A CA 1.794 53.730 52.037 -0.168 0.000 0.613 73 A CB -0.610 18.323 19.000 -0.110 0.000 0.829 73 A HN 0.478 nan 8.150 nan 0.000 0.442 74 E N -0.487 119.551 120.200 -0.270 0.000 2.058 74 E HA -0.223 4.128 4.350 0.001 0.000 0.194 74 E C 2.345 178.714 176.600 -0.386 0.000 0.997 74 E CA 1.338 57.592 56.400 -0.243 0.000 0.801 74 E CB -0.201 29.366 29.700 -0.221 0.000 0.746 74 E HN 0.515 nan 8.360 nan 0.000 0.450 75 R N 0.727 120.746 120.500 -0.802 0.000 2.096 75 R HA -0.133 4.208 4.340 0.001 0.000 0.235 75 R C 2.398 178.561 176.300 -0.227 0.000 1.127 75 R CA 1.235 56.879 56.100 -0.760 0.000 0.968 75 R CB -0.172 29.531 30.300 -0.995 0.000 0.861 75 R HN 0.028 nan 8.270 nan 0.000 0.440 76 K N 0.638 120.915 120.400 -0.205 0.000 2.097 76 K HA -0.073 4.248 4.320 0.001 0.000 0.205 76 K C 2.002 178.571 176.600 -0.052 0.000 1.050 76 K CA 1.276 57.504 56.287 -0.099 0.000 0.938 76 K CB -0.031 32.416 32.500 -0.089 0.000 0.718 76 K HN 0.147 nan 8.250 nan 0.000 0.442 77 A N 0.628 123.428 122.820 -0.034 0.000 1.969 77 A HA -0.115 4.206 4.320 0.001 0.000 0.218 77 A C 1.901 179.521 177.584 0.060 0.000 1.169 77 A CA 1.000 53.045 52.037 0.013 0.000 0.635 77 A CB -0.667 18.352 19.000 0.031 0.000 0.810 77 A HN 0.529 nan 8.150 nan 0.000 0.445 78 F N 1.053 121.004 119.950 0.001 0.000 2.084 78 F HA -0.122 4.405 4.527 0.001 0.000 0.296 78 F C 2.312 178.152 175.800 0.067 0.000 1.111 78 F CA 1.767 59.819 58.000 0.088 0.000 1.224 78 F CB -0.462 38.667 39.000 0.216 0.000 0.991 78 F HN 0.115 nan 8.300 nan 0.000 0.471 79 R N 0.325 120.582 120.500 -0.406 0.000 2.105 79 R HA -0.184 4.157 4.340 0.001 0.000 0.239 79 R C 2.144 178.270 176.300 -0.291 0.000 1.135 79 R CA 1.925 57.770 56.100 -0.425 0.000 0.967 79 R CB -0.679 29.546 30.300 -0.124 0.000 0.861 79 R HN 0.449 nan 8.270 nan 0.000 0.442 80 E N 0.333 120.434 120.200 -0.165 0.000 2.150 80 E HA -0.124 4.226 4.350 0.001 0.000 0.193 80 E C 1.998 178.541 176.600 -0.095 0.000 0.985 80 E CA 1.011 57.354 56.400 -0.094 0.000 0.814 80 E CB 0.008 29.680 29.700 -0.046 0.000 0.752 80 E HN 0.380 nan 8.360 nan 0.000 0.466 81 A N 0.864 123.612 122.820 -0.119 0.000 1.897 81 A HA -0.122 4.199 4.320 0.001 0.000 0.215 81 A C 2.112 179.640 177.584 -0.094 0.000 1.181 81 A CA 0.792 52.791 52.037 -0.063 0.000 0.620 81 A CB -0.474 18.526 19.000 0.000 0.000 0.821 81 A HN 0.250 nan 8.150 nan 0.000 0.443 82 L N 0.034 121.093 121.223 -0.275 0.000 2.046 82 L HA -0.175 4.166 4.340 0.001 0.000 0.208 82 L C 2.049 178.850 176.870 -0.115 0.000 1.077 82 L CA 2.232 56.933 54.840 -0.231 0.000 0.747 82 L CB -0.483 41.256 42.059 -0.532 0.000 0.896 82 L HN 0.514 nan 8.230 nan 0.000 0.432 83 Q N -0.852 118.841 119.800 -0.177 0.000 2.365 83 Q HA 0.174 4.515 4.340 0.001 0.000 0.203 83 Q C 1.966 177.974 176.000 0.012 0.000 0.929 83 Q CA 0.422 56.109 55.803 -0.193 0.000 0.948 83 Q CB 0.042 28.655 28.738 -0.209 0.000 1.043 83 Q HN 0.643 nan 8.270 nan 0.000 0.505 84 A N 1.973 124.790 122.820 -0.005 0.000 1.877 84 A HA -0.143 4.177 4.320 0.001 0.000 0.216 84 A C 1.286 178.859 177.584 -0.019 0.000 1.186 84 A CA 1.111 53.151 52.037 0.005 0.000 0.620 84 A CB -0.026 18.972 19.000 -0.003 0.000 0.822 84 A HN 0.193 nan 8.150 nan 0.000 0.443 85 K N 0.044 120.377 120.400 -0.113 0.000 2.123 85 K HA 0.247 4.567 4.320 0.001 0.000 0.248 85 K C -1.026 175.333 176.600 -0.401 0.000 0.969 85 K CA -0.730 55.371 56.287 -0.310 0.000 0.882 85 K CB 0.602 32.792 32.500 -0.516 0.000 1.080 85 K HN 0.237 nan 8.250 nan 0.000 0.441 86 N N 2.817 121.313 118.700 -0.339 0.000 2.469 86 N HA 0.157 4.897 4.740 0.001 0.000 0.253 86 N C -1.523 173.826 175.510 -0.269 0.000 0.970 86 N CA -0.255 52.681 53.050 -0.190 0.000 0.940 86 N CB 0.437 38.872 38.487 -0.088 0.000 1.128 86 N HN 0.396 nan 8.380 nan 0.000 0.503 87 Y N 1.006 121.349 120.300 0.070 0.000 2.307 87 Y HA 0.181 4.732 4.550 0.001 0.000 0.324 87 Y C 1.702 177.623 175.900 0.034 0.000 1.238 87 Y CA -0.502 57.622 58.100 0.039 0.000 1.280 87 Y CB 0.891 39.373 38.460 0.036 0.000 1.248 87 Y HN 0.436 nan 8.280 nan 0.000 0.508 88 D N 1.180 121.691 120.400 0.186 0.000 2.317 88 D HA 0.192 4.833 4.640 0.001 0.000 0.211 88 D C -0.031 176.341 176.300 0.121 0.000 0.966 88 D CA 0.844 54.909 54.000 0.107 0.000 0.876 88 D CB 0.350 41.183 40.800 0.054 0.000 0.927 88 D HN 0.506 nan 8.370 nan 0.000 0.519 89 A N 0.015 122.918 122.820 0.138 0.000 2.583 89 A HA 0.432 4.752 4.320 0.001 0.000 0.298 89 A C -1.400 176.202 177.584 0.030 0.000 1.055 89 A CA -0.623 51.481 52.037 0.111 0.000 0.714 89 A CB 1.240 20.229 19.000 -0.019 0.000 1.277 89 A HN -0.102 nan 8.150 nan 0.000 0.406 90 V N 2.570 122.519 119.914 0.058 0.000 2.448 90 V HA 0.574 4.694 4.120 0.001 0.000 0.295 90 V C -0.468 175.576 176.094 -0.083 0.000 1.025 90 V CA -0.248 62.011 62.300 -0.069 0.000 0.859 90 V CB 1.509 33.333 31.823 0.002 0.000 0.988 90 V HN 0.686 nan 8.190 nan 0.000 0.431 91 I N 3.680 124.108 120.570 -0.237 0.000 2.410 91 I HA 0.357 4.528 4.170 0.001 0.000 0.286 91 I C -0.675 175.271 176.117 -0.285 0.000 1.009 91 I CA -0.354 60.755 61.300 -0.318 0.000 1.111 91 I CB 1.793 39.414 38.000 -0.632 0.000 1.262 91 I HN 0.522 nan 8.210 nan 0.000 0.443 92 D N 6.191 126.426 120.400 -0.275 0.000 2.380 92 D HA 0.329 4.970 4.640 0.001 0.000 0.230 92 D C 0.440 176.627 176.300 -0.187 0.000 1.154 92 D CA -0.140 53.736 54.000 -0.207 0.000 0.859 92 D CB 1.751 42.421 40.800 -0.218 0.000 1.045 92 D HN 0.656 nan 8.370 nan 0.000 0.495 93 A N 3.795 126.549 122.820 -0.110 0.000 2.415 93 A HA 0.067 4.388 4.320 0.001 0.000 0.248 93 A C 1.505 179.080 177.584 -0.016 0.000 1.299 93 A CA -0.028 51.980 52.037 -0.049 0.000 0.899 93 A CB 0.164 19.166 19.000 0.003 0.000 0.997 93 A HN 0.585 nan 8.150 nan 0.000 0.506 94 Q N -0.913 118.886 119.800 -0.003 0.000 2.387 94 Q HA 0.301 4.642 4.340 0.001 0.000 0.212 94 Q C 1.166 177.185 176.000 0.032 0.000 0.925 94 Q CA 0.915 56.731 55.803 0.021 0.000 0.901 94 Q CB 0.202 28.960 28.738 0.032 0.000 1.020 94 Q HN 0.878 nan 8.270 nan 0.000 0.545 95 G N 1.276 110.123 108.800 0.078 0.000 2.273 95 G HA2 -0.243 3.718 3.960 0.001 0.000 0.280 95 G HA3 -0.243 3.718 3.960 0.001 0.000 0.280 95 G C -0.497 174.433 174.900 0.050 0.000 1.047 95 G CA 0.556 45.725 45.100 0.115 0.000 0.869 95 G HN 0.259 nan 8.290 nan 0.000 0.502 96 L N -0.769 120.473 121.223 0.031 0.000 2.365 96 L HA 0.388 4.729 4.340 0.001 0.000 0.273 96 L C 1.833 178.662 176.870 -0.069 0.000 1.000 96 L CA -1.384 53.441 54.840 -0.024 0.000 0.819 96 L CB 1.812 43.856 42.059 -0.025 0.000 1.284 96 L HN -0.058 nan 8.230 nan 0.000 0.418 97 V N 2.048 121.902 119.914 -0.100 0.000 2.282 97 V HA -0.306 3.815 4.120 0.001 0.000 0.249 97 V C 2.399 178.341 176.094 -0.254 0.000 1.057 97 V CA 2.098 64.290 62.300 -0.179 0.000 1.032 97 V CB -0.533 31.240 31.823 -0.083 0.000 0.645 97 V HN 0.821 nan 8.190 nan 0.000 0.447 98 K N 0.625 120.934 120.400 -0.152 0.000 2.020 98 K HA -0.241 4.080 4.320 0.001 0.000 0.212 98 K C 2.328 178.852 176.600 -0.128 0.000 1.050 98 K CA 2.210 58.416 56.287 -0.134 0.000 0.929 98 K CB -0.274 32.173 32.500 -0.088 0.000 0.714 98 K HN 0.659 nan 8.250 nan 0.000 0.443 99 S N -0.251 115.394 115.700 -0.092 0.000 2.436 99 S HA 0.031 4.502 4.470 0.001 0.000 0.228 99 S C 2.063 176.618 174.600 -0.074 0.000 1.014 99 S CA 0.594 58.766 58.200 -0.046 0.000 0.950 99 S CB 0.092 63.289 63.200 -0.006 0.000 0.784 99 S HN 0.385 nan 8.310 nan 0.000 0.504 100 A N 1.906 124.619 122.820 -0.179 0.000 1.929 100 A HA 0.428 4.748 4.320 0.001 0.000 0.216 100 A C 2.414 179.675 177.584 -0.539 0.000 1.176 100 A CA 1.380 53.249 52.037 -0.279 0.000 0.628 100 A CB -1.169 17.586 19.000 -0.409 0.000 0.816 100 A HN 0.737 nan 8.150 nan 0.000 0.444 101 A N -1.233 121.172 122.820 -0.692 0.000 2.021 101 A HA 0.225 4.546 4.320 0.001 0.000 0.216 101 A C 2.005 179.505 177.584 -0.140 0.000 1.163 101 A CA 1.414 53.118 52.037 -0.555 0.000 0.676 101 A CB -0.307 18.417 19.000 -0.461 0.000 0.818 101 A HN 0.535 nan 8.150 nan 0.000 0.453 102 L N -1.239 119.944 121.223 -0.066 0.000 2.253 102 L HA 0.145 4.486 4.340 0.001 0.000 0.205 102 L C 1.955 178.947 176.870 0.203 0.000 1.078 102 L CA 1.374 56.275 54.840 0.101 0.000 0.805 102 L CB 0.217 42.355 42.059 0.132 0.000 0.963 102 L HN 0.115 nan 8.230 nan 0.000 0.459 103 V N -1.944 118.062 119.914 0.154 0.000 2.868 103 V HA -0.050 4.071 4.120 0.001 0.000 0.227 103 V C 2.218 178.394 176.094 0.136 0.000 1.136 103 V CA 1.366 63.804 62.300 0.229 0.000 1.206 103 V CB -0.309 31.655 31.823 0.235 0.000 0.997 103 V HN 0.295 nan 8.190 nan 0.000 0.505 104 T N 0.642 115.257 114.554 0.101 0.000 2.620 104 T HA -0.348 4.003 4.350 0.001 0.000 0.267 104 T C 1.950 176.727 174.700 0.129 0.000 1.044 104 T CA 2.446 64.617 62.100 0.118 0.000 1.161 104 T CB -0.394 68.586 68.868 0.188 0.000 0.862 104 T HN 0.307 nan 8.240 nan 0.000 0.438 105 R N 0.622 121.192 120.500 0.116 0.000 2.117 105 R HA -0.065 4.275 4.340 0.001 0.000 0.243 105 R C 2.128 178.499 176.300 0.119 0.000 1.143 105 R CA 1.302 57.499 56.100 0.162 0.000 0.968 105 R CB -0.387 30.018 30.300 0.175 0.000 0.863 105 R HN 0.424 nan 8.270 nan 0.000 0.444 106 L N 0.223 121.493 121.223 0.079 0.000 2.554 106 L HA 0.205 4.546 4.340 0.001 0.000 0.226 106 L C 0.926 177.739 176.870 -0.095 0.000 1.137 106 L CA -0.207 54.642 54.840 0.015 0.000 0.863 106 L CB -0.188 41.879 42.059 0.013 0.000 0.985 106 L HN 0.134 nan 8.230 nan 0.000 0.451 107 A N -0.425 122.377 122.820 -0.031 0.000 2.371 107 A HA 0.266 4.587 4.320 0.001 0.000 0.257 107 A C -0.403 177.181 177.584 0.000 0.000 1.089 107 A CA -0.272 51.738 52.037 -0.045 0.000 0.794 107 A CB 0.023 19.065 19.000 0.070 0.000 1.029 107 A HN 0.187 nan 8.150 nan 0.000 0.488 108 H N 0.593 119.761 119.070 0.162 0.000 2.652 108 H HA 0.566 5.123 4.556 0.001 0.000 0.298 108 H C 0.695 176.120 175.328 0.162 0.000 1.076 108 H CA 0.662 56.777 56.048 0.112 0.000 1.360 108 H CB 0.645 30.430 29.762 0.038 0.000 1.421 108 H HN 1.195 nan 8.280 nan 0.000 0.464 109 G N 1.063 110.009 108.800 0.245 0.000 2.333 109 G HA2 -0.026 3.934 3.960 0.001 0.000 0.330 109 G HA3 -0.026 3.934 3.960 0.001 0.000 0.330 109 G C -1.205 173.785 174.900 0.150 0.000 1.465 109 G CA -1.045 44.174 45.100 0.199 0.000 0.996 109 G HN 0.430 nan 8.290 nan 0.000 0.655 110 V N 0.981 120.970 119.914 0.124 0.000 2.540 110 V HA 0.200 4.320 4.120 0.001 0.000 0.297 110 V C 0.704 176.846 176.094 0.080 0.000 1.024 110 V CA 0.461 62.799 62.300 0.064 0.000 1.105 110 V CB 0.652 32.501 31.823 0.042 0.000 0.938 110 V HN 0.608 nan 8.190 nan 0.000 0.482 111 K N 5.408 125.822 120.400 0.023 0.000 2.234 111 K HA 0.488 4.808 4.320 0.001 0.000 0.277 111 K C -0.397 176.162 176.600 -0.069 0.000 1.038 111 K CA -0.435 55.892 56.287 0.066 0.000 0.888 111 K CB 0.858 33.465 32.500 0.178 0.000 1.091 111 K HN 0.715 nan 8.250 nan 0.000 0.467 112 H N 0.873 119.880 119.070 -0.105 0.000 2.529 112 H HA 0.618 5.175 4.556 0.001 0.000 0.348 112 H C 0.123 175.151 175.328 -0.500 0.000 1.152 112 H CA -0.876 55.077 56.048 -0.158 0.000 1.202 112 H CB 2.219 31.976 29.762 -0.007 0.000 1.562 112 H HN 0.864 nan 8.280 nan 0.000 0.515 113 G N 0.855 109.392 108.800 -0.437 0.000 2.488 113 G HA2 0.316 4.276 3.960 0.001 0.000 0.301 113 G HA3 0.316 4.276 3.960 0.001 0.000 0.301 113 G C -1.139 173.658 174.900 -0.173 0.000 1.339 113 G CA -0.975 43.649 45.100 -0.794 0.000 0.803 113 G HN 0.414 nan 8.290 nan 0.000 0.482 114 M N 1.676 121.262 119.600 -0.023 0.000 2.242 114 M HA 0.247 4.727 4.480 0.001 0.000 0.344 114 M C 0.491 176.916 176.300 0.209 0.000 1.140 114 M CA -0.591 54.772 55.300 0.104 0.000 1.160 114 M CB 0.756 33.387 32.600 0.051 0.000 1.491 114 M HN 0.758 nan 8.290 nan 0.000 0.459 115 D N 1.773 122.268 120.400 0.159 0.000 2.414 115 D HA -0.099 4.541 4.640 0.001 0.000 0.251 115 D C 0.799 177.220 176.300 0.201 0.000 1.252 115 D CA -0.398 53.723 54.000 0.202 0.000 0.999 115 D CB 0.382 41.306 40.800 0.205 0.000 1.093 115 D HN 0.757 nan 8.370 nan 0.000 0.515 116 W N 0.222 121.564 121.300 0.069 0.000 2.321 116 W HA -0.235 4.426 4.660 0.001 0.000 0.306 116 W C 1.449 177.994 176.519 0.045 0.000 1.217 116 W CA 1.647 59.021 57.345 0.048 0.000 1.257 116 W CB -0.090 29.390 29.460 0.034 0.000 1.145 116 W HN 0.372 nan 8.180 nan 0.000 0.509 117 Q N -1.030 118.971 119.800 0.335 0.000 2.172 117 Q HA -0.101 4.240 4.340 0.001 0.000 0.200 117 Q C 2.100 178.121 176.000 0.035 0.000 0.964 117 Q CA 2.492 58.432 55.803 0.229 0.000 0.855 117 Q CB -0.996 27.921 28.738 0.299 0.000 0.918 117 Q HN 0.485 nan 8.270 nan 0.000 0.444 118 T N -3.395 111.130 114.554 -0.049 0.000 3.010 118 T HA 0.519 4.870 4.350 0.001 0.000 0.257 118 T C 0.707 175.366 174.700 -0.069 0.000 1.020 118 T CA 0.180 62.208 62.100 -0.120 0.000 0.938 118 T CB 0.276 68.980 68.868 -0.272 0.000 1.049 118 T HN 0.142 nan 8.240 nan 0.000 0.522 119 A N 1.817 124.612 122.820 -0.042 0.000 2.407 119 A HA 0.603 4.924 4.320 0.001 0.000 0.248 119 A C 1.618 179.162 177.584 -0.067 0.000 1.082 119 A CA -0.416 51.607 52.037 -0.024 0.000 0.785 119 A CB 0.393 19.402 19.000 0.014 0.000 1.020 119 A HN 0.320 nan 8.150 nan 0.000 0.489 120 R N 0.536 121.009 120.500 -0.044 0.000 2.096 120 R HA -0.146 4.194 4.340 0.001 0.000 0.240 120 R C -0.063 176.185 176.300 -0.086 0.000 1.139 120 R CA 2.339 58.406 56.100 -0.054 0.000 0.952 120 R CB -0.119 30.160 30.300 -0.034 0.000 0.854 120 R HN 0.827 nan 8.270 nan 0.000 0.436 121 E N -0.486 119.652 120.200 -0.103 0.000 2.207 121 E HA 0.174 4.524 4.350 0.001 0.000 0.250 121 E C -2.189 174.254 176.600 -0.263 0.000 0.890 121 E CA -1.997 54.308 56.400 -0.158 0.000 0.749 121 E CB 1.964 31.597 29.700 -0.113 0.000 1.193 121 E HN 0.072 nan 8.360 nan 0.000 0.423 122 P HA -0.266 nan 4.420 nan 0.000 0.219 122 P C 1.108 177.878 177.300 -0.885 0.000 1.158 122 P CA 1.333 63.894 63.100 -0.898 0.000 0.895 122 P CB 0.229 31.000 31.700 -1.548 0.000 0.792 123 L N -1.760 119.043 121.223 -0.699 0.000 2.261 123 L HA -0.184 4.156 4.340 0.001 0.000 0.216 123 L C 2.352 179.177 176.870 -0.075 0.000 1.114 123 L CA 1.163 55.809 54.840 -0.323 0.000 0.777 123 L CB -0.925 41.056 42.059 -0.130 0.000 0.910 123 L HN -0.016 nan 8.230 nan 0.000 0.440 124 A N -0.121 122.642 122.820 -0.095 0.000 2.019 124 A HA -0.205 4.116 4.320 0.001 0.000 0.219 124 A C 2.509 179.934 177.584 -0.265 0.000 1.164 124 A CA 1.697 53.711 52.037 -0.038 0.000 0.644 124 A CB -0.539 18.448 19.000 -0.021 0.000 0.805 124 A HN 0.539 nan 8.150 nan 0.000 0.449 125 S N 0.266 115.868 115.700 -0.163 0.000 2.419 125 S HA -0.081 4.390 4.470 0.001 0.000 0.233 125 S C 1.712 176.174 174.600 -0.229 0.000 1.016 125 S CA 1.261 59.380 58.200 -0.135 0.000 0.974 125 S CB -0.752 62.536 63.200 0.147 0.000 0.786 125 S HN 0.493 nan 8.310 nan 0.000 0.492 126 L N -0.629 120.500 121.223 -0.156 0.000 2.353 126 L HA 0.028 4.369 4.340 0.001 0.000 0.220 126 L C 1.426 178.039 176.870 -0.430 0.000 1.133 126 L CA 1.057 55.751 54.840 -0.243 0.000 0.798 126 L CB -0.696 41.190 42.059 -0.289 0.000 0.922 126 L HN 0.315 nan 8.230 nan 0.000 0.445 127 F N -1.769 117.924 119.950 -0.428 0.000 2.765 127 F HA 0.109 4.636 4.527 0.001 0.000 0.302 127 F C 0.388 176.056 175.800 -0.221 0.000 1.111 127 F CA -0.410 57.390 58.000 -0.334 0.000 1.359 127 F CB -0.076 38.728 39.000 -0.327 0.000 1.097 127 F HN -0.086 nan 8.300 nan 0.000 0.577 128 Y N -0.412 119.957 120.300 0.116 0.000 2.496 128 Y HA 0.345 4.896 4.550 0.001 0.000 0.331 128 Y C 1.164 177.043 175.900 -0.035 0.000 1.140 128 Y CA -2.124 55.998 58.100 0.037 0.000 1.166 128 Y CB 0.267 38.735 38.460 0.013 0.000 1.249 128 Y HN -0.198 nan 8.280 nan 0.000 0.479 129 N N 0.739 119.489 118.700 0.084 0.000 2.368 129 N HA 0.007 4.748 4.740 0.001 0.000 0.176 129 N C -0.226 175.216 175.510 -0.113 0.000 1.021 129 N CA 0.670 53.700 53.050 -0.033 0.000 0.888 129 N CB 0.383 38.830 38.487 -0.068 0.000 0.995 129 N HN 0.419 nan 8.380 nan 0.000 0.437 130 R N 1.471 121.841 120.500 -0.216 0.000 2.409 130 R HA 0.337 4.678 4.340 0.001 0.000 0.313 130 R C -0.781 175.298 176.300 -0.370 0.000 0.953 130 R CA -0.550 55.335 56.100 -0.358 0.000 0.849 130 R CB 1.432 31.376 30.300 -0.593 0.000 1.171 130 R HN -0.136 nan 8.270 nan 0.000 0.458 131 K N 3.202 123.452 120.400 -0.249 0.000 2.263 131 K HA 0.335 4.656 4.320 0.001 0.000 0.272 131 K C -0.263 176.224 176.600 -0.189 0.000 1.033 131 K CA -0.358 55.868 56.287 -0.102 0.000 0.884 131 K CB 0.882 33.427 32.500 0.075 0.000 1.107 131 K HN 0.372 nan 8.250 nan 0.000 0.460 132 H N 1.134 120.261 119.070 0.095 0.000 2.472 132 H HA 0.143 4.699 4.556 0.001 0.000 0.338 132 H C -0.508 174.881 175.328 0.102 0.000 1.133 132 H CA -0.459 55.641 56.048 0.087 0.000 1.216 132 H CB 1.326 31.115 29.762 0.045 0.000 1.497 132 H HN 0.540 nan 8.280 nan 0.000 0.500 133 H N 4.211 123.381 119.070 0.166 0.000 2.761 133 H HA 0.116 4.673 4.556 0.001 0.000 0.284 133 H C -0.787 174.590 175.328 0.081 0.000 1.105 133 H CA -0.439 55.674 56.048 0.108 0.000 1.352 133 H CB 0.052 29.865 29.762 0.085 0.000 1.423 133 H HN 0.347 nan 8.280 nan 0.000 0.464 134 I N 4.884 125.346 120.570 -0.181 0.000 2.390 134 I HA 0.177 4.347 4.170 0.001 0.000 0.283 134 I C 0.756 176.768 176.117 -0.175 0.000 1.016 134 I CA -0.844 60.400 61.300 -0.094 0.000 1.151 134 I CB 0.435 38.403 38.000 -0.054 0.000 1.293 134 I HN 0.573 nan 8.210 nan 0.000 0.458 135 A N 6.587 129.372 122.820 -0.058 0.000 2.584 135 A HA 0.024 4.345 4.320 0.001 0.000 0.239 135 A C 1.347 178.907 177.584 -0.040 0.000 1.043 135 A CA 0.376 52.404 52.037 -0.015 0.000 0.756 135 A CB 0.122 19.164 19.000 0.071 0.000 0.963 135 A HN 0.772 nan 8.150 nan 0.000 0.511 136 K N 0.881 121.257 120.400 -0.040 0.000 2.155 136 K HA -0.058 4.263 4.320 0.001 0.000 0.203 136 K C 0.309 176.893 176.600 -0.026 0.000 1.052 136 K CA 0.820 57.083 56.287 -0.039 0.000 0.948 136 K CB 0.082 32.561 32.500 -0.034 0.000 0.728 136 K HN 0.723 nan 8.250 nan 0.000 0.448 137 Q N 2.178 121.975 119.800 -0.005 0.000 3.181 137 Q HA 0.040 4.381 4.340 0.001 0.000 0.293 137 Q C -0.502 175.500 176.000 0.004 0.000 1.406 137 Q CA 0.244 56.045 55.803 -0.003 0.000 1.026 137 Q CB 0.087 28.831 28.738 0.009 0.000 1.630 137 Q HN 0.420 nan 8.270 nan 0.000 0.553 138 Q N -1.768 118.028 119.800 -0.006 0.000 2.633 138 Q HA 0.309 4.649 4.340 0.001 0.000 0.289 138 Q C -0.826 175.177 176.000 0.005 0.000 0.940 138 Q CA -0.949 54.865 55.803 0.019 0.000 0.785 138 Q CB 1.103 29.856 28.738 0.025 0.000 1.467 138 Q HN 0.274 nan 8.270 nan 0.000 0.401 139 H N 0.172 119.227 119.070 -0.024 0.000 2.871 139 H HA 0.141 4.698 4.556 0.001 0.000 0.355 139 H C 0.847 176.088 175.328 -0.145 0.000 1.092 139 H CA 1.385 57.395 56.048 -0.064 0.000 1.420 139 H CB 1.698 31.464 29.762 0.007 0.000 1.400 139 H HN 0.856 nan 8.280 nan 0.000 0.604 140 A N 4.850 127.470 122.820 -0.332 0.000 1.948 140 A HA -0.163 4.158 4.320 0.001 0.000 0.220 140 A C 2.655 180.190 177.584 -0.083 0.000 1.177 140 A CA 1.760 53.691 52.037 -0.176 0.000 0.636 140 A CB -0.738 18.120 19.000 -0.236 0.000 0.815 140 A HN 0.551 nan 8.150 nan 0.000 0.449 141 V N 0.188 120.086 119.914 -0.026 0.000 2.343 141 V HA -0.223 3.897 4.120 0.001 0.000 0.247 141 V C 2.585 178.470 176.094 -0.349 0.000 1.051 141 V CA 2.177 64.244 62.300 -0.390 0.000 1.036 141 V CB -0.656 30.502 31.823 -1.108 0.000 0.654 141 V HN 0.541 nan 8.190 nan 0.000 0.451 142 E N 0.139 120.201 120.200 -0.231 0.000 2.072 142 E HA -0.152 4.198 4.350 0.001 0.000 0.191 142 E C 2.391 178.935 176.600 -0.093 0.000 0.985 142 E CA 0.952 57.274 56.400 -0.129 0.000 0.801 142 E CB -0.310 29.378 29.700 -0.020 0.000 0.750 142 E HN 0.588 nan 8.360 nan 0.000 0.452 143 R N 0.235 120.689 120.500 -0.076 0.000 2.083 143 R HA -0.075 4.266 4.340 0.001 0.000 0.237 143 R C 2.389 178.648 176.300 -0.068 0.000 1.137 143 R CA 1.722 57.785 56.100 -0.062 0.000 0.951 143 R CB -0.621 29.643 30.300 -0.061 0.000 0.851 143 R HN 0.093 nan 8.270 nan 0.000 0.434 144 T N 0.687 115.183 114.554 -0.098 0.000 2.915 144 T HA -0.061 4.290 4.350 0.001 0.000 0.269 144 T C 1.762 176.386 174.700 -0.126 0.000 1.071 144 T CA 1.024 63.067 62.100 -0.095 0.000 1.132 144 T CB -0.066 68.701 68.868 -0.168 0.000 0.878 144 T HN 0.279 nan 8.240 nan 0.000 0.479 145 R N 0.774 121.168 120.500 -0.176 0.000 2.075 145 R HA -0.015 4.326 4.340 0.001 0.000 0.232 145 R C 2.541 178.814 176.300 -0.045 0.000 1.126 145 R CA 1.202 57.216 56.100 -0.143 0.000 0.963 145 R CB -0.155 30.065 30.300 -0.134 0.000 0.858 145 R HN 0.478 nan 8.270 nan 0.000 0.435 146 E N 0.701 120.867 120.200 -0.056 0.000 2.077 146 E HA -0.209 4.142 4.350 0.001 0.000 0.193 146 E C 1.875 178.412 176.600 -0.105 0.000 0.989 146 E CA 0.852 57.214 56.400 -0.065 0.000 0.800 146 E CB 0.064 29.738 29.700 -0.043 0.000 0.746 146 E HN 0.081 nan 8.360 nan 0.000 0.452 147 L N 0.107 121.295 121.223 -0.058 0.000 1.994 147 L HA -0.142 4.199 4.340 0.001 0.000 0.208 147 L C 2.002 178.788 176.870 -0.141 0.000 1.071 147 L CA 1.708 56.494 54.840 -0.090 0.000 0.745 147 L CB -0.714 41.347 42.059 0.003 0.000 0.892 147 L HN 0.136 nan 8.230 nan 0.000 0.431 148 F N -0.011 119.780 119.950 -0.264 0.000 2.126 148 F HA -0.189 4.338 4.527 0.001 0.000 0.299 148 F C 2.505 178.032 175.800 -0.454 0.000 1.096 148 F CA 1.301 59.149 58.000 -0.253 0.000 1.255 148 F CB -1.283 37.651 39.000 -0.109 0.000 0.997 148 F HN 0.215 nan 8.300 nan 0.000 0.479 149 A N -0.287 122.311 122.820 -0.369 0.000 1.877 149 A HA -0.201 4.120 4.320 0.001 0.000 0.216 149 A C 2.247 179.400 177.584 -0.717 0.000 1.186 149 A CA 1.702 53.159 52.037 -0.966 0.000 0.620 149 A CB -0.583 18.133 19.000 -0.473 0.000 0.822 149 A HN 0.332 nan 8.150 nan 0.000 0.443 150 K N -0.141 119.963 120.400 -0.494 0.000 2.155 150 K HA -0.013 4.308 4.320 0.001 0.000 0.203 150 K C 2.211 178.480 176.600 -0.552 0.000 1.052 150 K CA 1.272 57.274 56.287 -0.476 0.000 0.948 150 K CB -0.076 32.121 32.500 -0.504 0.000 0.728 150 K HN 0.422 nan 8.250 nan 0.000 0.448 151 S N 1.098 116.406 115.700 -0.654 0.000 2.406 151 S HA 0.019 4.490 4.470 0.001 0.000 0.228 151 S C 1.629 175.938 174.600 -0.485 0.000 1.020 151 S CA 0.818 58.645 58.200 -0.621 0.000 0.965 151 S CB 0.053 62.767 63.200 -0.811 0.000 0.798 151 S HN 0.198 nan 8.310 nan 0.000 0.488 152 L N 0.350 121.341 121.223 -0.387 0.000 2.640 152 L HA 0.322 4.663 4.340 0.001 0.000 0.230 152 L C 1.255 178.081 176.870 -0.075 0.000 1.123 152 L CA 0.177 54.911 54.840 -0.176 0.000 0.900 152 L CB -0.128 41.943 42.059 0.019 0.000 1.146 152 L HN 0.430 nan 8.230 nan 0.000 0.484 153 G N 0.645 109.344 108.800 -0.169 0.000 2.248 153 G HA2 -0.293 3.668 3.960 0.001 0.000 0.252 153 G HA3 -0.293 3.668 3.960 0.001 0.000 0.252 153 G C -0.343 174.581 174.900 0.041 0.000 1.085 153 G CA 0.236 45.304 45.100 -0.053 0.000 0.845 153 G HN 0.431 nan 8.290 nan 0.000 0.494 154 Y N -1.552 118.744 120.300 -0.007 0.000 2.562 154 Y HA 0.807 5.358 4.550 0.001 0.000 0.345 154 Y C -0.027 175.874 175.900 0.001 0.000 1.045 154 Y CA -1.775 56.327 58.100 0.004 0.000 1.028 154 Y CB 0.735 39.203 38.460 0.013 0.000 1.297 154 Y HN 0.777 nan 8.280 nan 0.000 0.463 155 S N 2.040 117.889 115.700 0.248 0.000 2.513 155 S HA 0.275 4.746 4.470 0.001 0.000 0.276 155 S C -0.308 174.440 174.600 0.247 0.000 1.254 155 S CA -0.996 57.293 58.200 0.149 0.000 1.053 155 S CB 0.998 64.255 63.200 0.096 0.000 0.958 155 S HN 0.844 nan 8.310 nan 0.000 0.491 156 K N 3.086 123.577 120.400 0.152 0.000 2.447 156 K HA 0.163 4.484 4.320 0.001 0.000 0.281 156 K C -2.386 174.282 176.600 0.113 0.000 1.031 156 K CA -1.245 55.141 56.287 0.166 0.000 1.019 156 K CB -0.192 32.352 32.500 0.073 0.000 0.918 156 K HN 0.414 nan 8.250 nan 0.000 0.476 157 P HA 0.007 nan 4.420 nan 0.000 0.269 157 P C -0.130 177.197 177.300 0.045 0.000 1.209 157 P CA -0.220 62.913 63.100 0.055 0.000 0.776 157 P CB 0.706 32.425 31.700 0.033 0.000 0.876 158 Q N 0.022 119.843 119.800 0.036 0.000 2.444 158 Q HA 0.007 4.347 4.340 0.001 0.000 0.206 158 Q C 0.784 176.802 176.000 0.030 0.000 0.948 158 Q CA 0.627 56.449 55.803 0.032 0.000 0.946 158 Q CB -0.520 28.234 28.738 0.026 0.000 1.027 158 Q HN 0.629 nan 8.270 nan 0.000 0.513 159 T N -1.869 112.702 114.554 0.029 0.000 2.828 159 T HA 0.201 4.552 4.350 0.001 0.000 0.290 159 T C 0.293 175.018 174.700 0.042 0.000 1.019 159 T CA -0.755 61.361 62.100 0.027 0.000 1.031 159 T CB 1.181 70.063 68.868 0.024 0.000 1.001 159 T HN 0.113 nan 8.240 nan 0.000 0.531 160 Q N 0.619 120.443 119.800 0.040 0.000 2.364 160 Q HA 0.411 4.751 4.340 0.001 0.000 0.267 160 Q C 0.617 176.683 176.000 0.110 0.000 0.999 160 Q CA -0.363 55.482 55.803 0.069 0.000 0.886 160 Q CB 0.053 28.788 28.738 -0.004 0.000 1.243 160 Q HN 0.994 nan 8.270 nan 0.000 0.415 161 G N 2.676 111.601 108.800 0.207 0.000 2.414 161 G HA2 0.083 4.044 3.960 0.001 0.000 0.236 161 G HA3 0.083 4.044 3.960 0.001 0.000 0.236 161 G C -0.915 174.027 174.900 0.070 0.000 1.293 161 G CA -0.193 44.947 45.100 0.067 0.000 0.869 161 G HN 0.787 nan 8.290 nan 0.000 0.556 162 D N 1.020 121.428 120.400 0.013 0.000 2.471 162 D HA 0.272 4.913 4.640 0.001 0.000 0.245 162 D C 0.599 176.966 176.300 0.112 0.000 1.116 162 D CA -0.771 53.287 54.000 0.097 0.000 0.853 162 D CB 0.788 41.647 40.800 0.099 0.000 1.123 162 D HN 0.360 nan 8.370 nan 0.000 0.540 163 Y N 3.563 123.945 120.300 0.138 0.000 2.207 163 Y HA -0.050 4.500 4.550 0.001 0.000 0.287 163 Y C 2.131 178.139 175.900 0.181 0.000 1.156 163 Y CA 1.162 59.361 58.100 0.166 0.000 1.182 163 Y CB -0.180 38.384 38.460 0.173 0.000 0.979 163 Y HN 0.648 nan 8.280 nan 0.000 0.521 164 A N 0.618 123.603 122.820 0.275 0.000 2.791 164 A HA -0.246 4.075 4.320 0.001 0.000 0.292 164 A C 1.027 178.655 177.584 0.075 0.000 1.487 164 A CA 1.351 53.448 52.037 0.101 0.000 0.760 164 A CB -2.507 16.465 19.000 -0.047 0.000 1.031 164 A HN 0.803 nan 8.150 nan 0.000 0.503 165 I N -4.967 115.730 120.570 0.212 0.000 4.288 165 I HA 0.529 4.700 4.170 0.001 0.000 0.331 165 I C 1.877 178.165 176.117 0.286 0.000 1.322 165 I CA 0.684 62.148 61.300 0.274 0.000 1.149 165 I CB -0.190 38.072 38.000 0.438 0.000 1.112 165 I HN 0.335 nan 8.210 nan 0.000 0.403 166 A N 1.447 124.398 122.820 0.219 0.000 1.908 166 A HA -0.243 4.078 4.320 0.001 0.000 0.218 166 A C 2.343 180.041 177.584 0.190 0.000 1.181 166 A CA 2.000 54.162 52.037 0.209 0.000 0.627 166 A CB -0.802 18.268 19.000 0.117 0.000 0.818 166 A HN 0.594 nan 8.150 nan 0.000 0.445 167 Q N -1.685 118.184 119.800 0.116 0.000 2.248 167 Q HA -0.286 4.054 4.340 0.001 0.000 0.208 167 Q C 1.855 177.862 176.000 0.012 0.000 0.984 167 Q CA 1.841 57.678 55.803 0.057 0.000 0.875 167 Q CB -0.278 28.479 28.738 0.032 0.000 0.910 167 Q HN 0.966 nan 8.270 nan 0.000 0.433 168 H N -1.270 117.730 119.070 -0.115 0.000 2.491 168 H HA -0.110 4.447 4.556 0.001 0.000 0.290 168 H C 0.868 175.854 175.328 -0.569 0.000 1.050 168 H CA 1.454 57.287 56.048 -0.359 0.000 1.309 168 H CB 0.166 29.616 29.762 -0.519 0.000 1.392 168 H HN 0.170 nan 8.280 nan 0.000 0.554 169 F N -1.040 118.859 119.950 -0.086 0.000 2.694 169 F HA 0.160 4.687 4.527 0.001 0.000 0.292 169 F C 1.732 177.468 175.800 -0.107 0.000 1.121 169 F CA -0.048 57.870 58.000 -0.136 0.000 1.352 169 F CB 0.150 39.070 39.000 -0.134 0.000 1.107 169 F HN 0.048 nan 8.300 nan 0.000 0.597 170 L N -0.421 120.849 121.223 0.078 0.000 2.265 170 L HA -0.156 4.184 4.340 0.001 0.000 0.215 170 L C 1.987 178.852 176.870 -0.008 0.000 1.117 170 L CA 1.188 56.049 54.840 0.035 0.000 0.782 170 L CB -1.124 40.952 42.059 0.029 0.000 0.914 170 L HN 0.141 nan 8.230 nan 0.000 0.441 171 T N -0.889 113.634 114.554 -0.053 0.000 2.951 171 T HA -0.097 4.254 4.350 0.001 0.000 0.268 171 T C 1.141 175.807 174.700 -0.057 0.000 1.073 171 T CA 1.093 63.152 62.100 -0.068 0.000 1.134 171 T CB -0.164 68.634 68.868 -0.117 0.000 0.884 171 T HN 0.173 nan 8.240 nan 0.000 0.479 172 N N 0.817 119.486 118.700 -0.051 0.000 2.622 172 N HA 0.240 4.980 4.740 0.001 0.000 0.304 172 N C -0.757 174.762 175.510 0.015 0.000 1.844 172 N CA -0.170 52.863 53.050 -0.028 0.000 0.886 172 N CB -0.257 38.197 38.487 -0.055 0.000 1.366 172 N HN 0.215 nan 8.380 nan 0.000 0.491 173 L N 0.881 122.119 121.223 0.025 0.000 2.483 173 L HA 0.281 4.622 4.340 0.001 0.000 0.276 173 L C -1.472 175.419 176.870 0.035 0.000 1.213 173 L CA -1.248 53.615 54.840 0.038 0.000 0.843 173 L CB 0.087 42.163 42.059 0.027 0.000 1.107 173 L HN 0.169 nan 8.230 nan 0.000 0.487 174 P HA -0.054 nan 4.420 nan 0.000 0.268 174 P C 0.681 178.014 177.300 0.055 0.000 1.208 174 P CA 0.091 63.222 63.100 0.052 0.000 0.777 174 P CB 0.595 32.347 31.700 0.087 0.000 0.875 175 T N 0.588 115.165 114.554 0.039 0.000 2.720 175 T HA -0.168 4.183 4.350 0.001 0.000 0.268 175 T C 0.903 175.636 174.700 0.054 0.000 1.037 175 T CA 1.906 64.026 62.100 0.034 0.000 1.144 175 T CB -0.824 68.056 68.868 0.020 0.000 0.864 175 T HN 0.586 nan 8.240 nan 0.000 0.444 176 D N 0.870 121.323 120.400 0.088 0.000 2.413 176 D HA 0.312 4.953 4.640 0.001 0.000 0.237 176 D C 0.344 176.759 176.300 0.192 0.000 1.171 176 D CA -0.092 53.987 54.000 0.132 0.000 0.839 176 D CB -0.778 40.108 40.800 0.144 0.000 0.950 176 D HN 0.445 nan 8.370 nan 0.000 0.499 177 A N 0.031 122.921 122.820 0.116 0.000 2.548 177 A HA 0.465 4.786 4.320 0.001 0.000 0.247 177 A C 1.747 179.266 177.584 -0.108 0.000 1.067 177 A CA 0.452 52.486 52.037 -0.005 0.000 0.757 177 A CB -0.426 18.569 19.000 -0.009 0.000 0.996 177 A HN 0.842 nan 8.150 nan 0.000 0.504 178 G N 1.871 110.493 108.800 -0.296 0.000 2.217 178 G HA2 -0.245 3.716 3.960 0.001 0.000 0.246 178 G HA3 -0.245 3.716 3.960 0.001 0.000 0.246 178 G C 0.576 175.380 174.900 -0.160 0.000 0.990 178 G CA 0.650 45.622 45.100 -0.212 0.000 0.627 178 G HN 0.751 nan 8.290 nan 0.000 0.522 179 E N -0.752 119.385 120.200 -0.104 0.000 2.478 179 E HA 0.302 4.653 4.350 0.001 0.000 0.194 179 E C 0.688 177.323 176.600 0.058 0.000 1.045 179 E CA 0.689 57.101 56.400 0.019 0.000 0.868 179 E CB 0.080 29.841 29.700 0.102 0.000 0.885 179 E HN 0.842 nan 8.360 nan 0.000 0.505 180 Y N -2.024 118.235 120.300 -0.069 0.000 2.669 180 Y HA 0.768 5.319 4.550 0.001 0.000 0.335 180 Y C -0.982 174.777 175.900 -0.235 0.000 1.116 180 Y CA -1.740 56.282 58.100 -0.131 0.000 1.081 180 Y CB 0.891 39.274 38.460 -0.128 0.000 1.297 180 Y HN -0.232 nan 8.280 nan 0.000 0.484 181 A N 0.832 123.540 122.820 -0.186 0.000 2.423 181 A HA 0.835 5.155 4.320 0.001 0.000 0.304 181 A C -1.792 175.672 177.584 -0.199 0.000 1.104 181 A CA -0.904 50.830 52.037 -0.505 0.000 0.757 181 A CB 1.633 20.011 19.000 -1.038 0.000 1.313 181 A HN 0.738 nan 8.150 nan 0.000 0.423 182 V N 1.441 121.280 119.914 -0.124 0.000 2.495 182 V HA 0.515 4.636 4.120 0.001 0.000 0.298 182 V C -1.357 174.882 176.094 0.241 0.000 1.031 182 V CA -0.420 61.886 62.300 0.009 0.000 0.871 182 V CB 1.379 33.238 31.823 0.061 0.000 0.988 182 V HN 0.674 nan 8.190 nan 0.000 0.432 183 F N 4.861 124.782 119.950 -0.048 0.000 2.388 183 F HA 0.549 5.076 4.527 0.001 0.000 0.358 183 F C 0.051 175.783 175.800 -0.113 0.000 1.122 183 F CA -1.580 56.377 58.000 -0.071 0.000 1.056 183 F CB 1.410 40.257 39.000 -0.256 0.000 1.155 183 F HN 0.212 nan 8.300 nan 0.000 0.461 184 L N 5.638 126.953 121.223 0.153 0.000 2.270 184 L HA 0.244 4.585 4.340 0.001 0.000 0.286 184 L C 1.334 178.252 176.870 0.080 0.000 1.059 184 L CA -0.266 54.596 54.840 0.037 0.000 0.839 184 L CB 0.470 42.542 42.059 0.021 0.000 1.221 184 L HN 0.626 nan 8.230 nan 0.000 0.431 185 H N 1.574 120.594 119.070 -0.084 0.000 2.740 185 H HA 0.311 4.867 4.556 0.001 0.000 0.265 185 H C 0.386 175.800 175.328 0.145 0.000 0.978 185 H CA -0.143 55.940 56.048 0.058 0.000 1.198 185 H CB 0.456 29.951 29.762 -0.445 0.000 1.467 185 H HN 0.492 nan 8.280 nan 0.000 0.511 186 A N 1.535 124.069 122.820 -0.476 0.000 2.301 186 A HA 0.526 4.846 4.320 0.001 0.000 0.298 186 A C 0.098 177.583 177.584 -0.166 0.000 1.185 186 A CA 0.096 51.991 52.037 -0.237 0.000 0.830 186 A CB 1.152 19.964 19.000 -0.313 0.000 1.112 186 A HN 0.447 nan 8.150 nan 0.000 0.508 187 T N -0.458 113.984 114.554 -0.187 0.000 2.618 187 T HA 0.518 4.869 4.350 0.001 0.000 0.293 187 T C 1.232 175.978 174.700 0.077 0.000 1.093 187 T CA 0.575 62.585 62.100 -0.151 0.000 1.061 187 T CB 0.798 69.496 68.868 -0.283 0.000 1.498 187 T HN 0.958 nan 8.240 nan 0.000 0.494 188 T N -1.024 113.586 114.554 0.093 0.000 3.023 188 T HA 0.349 4.700 4.350 0.001 0.000 0.249 188 T C 0.843 175.668 174.700 0.208 0.000 1.050 188 T CA 0.001 62.205 62.100 0.174 0.000 1.088 188 T CB 0.064 68.997 68.868 0.110 0.000 0.946 188 T HN 0.450 nan 8.240 nan 0.000 0.480 189 R N 1.130 121.746 120.500 0.193 0.000 2.460 189 R HA 0.330 4.671 4.340 0.001 0.000 0.303 189 R C 0.291 176.777 176.300 0.311 0.000 0.968 189 R CA -0.429 55.785 56.100 0.191 0.000 0.889 189 R CB 0.816 31.188 30.300 0.120 0.000 1.123 189 R HN -0.064 nan 8.270 nan 0.000 0.455 190 D N 2.343 122.873 120.400 0.216 0.000 2.133 190 D HA -0.231 4.410 4.640 0.001 0.000 0.192 190 D C 0.967 177.407 176.300 0.232 0.000 1.001 190 D CA 1.877 55.986 54.000 0.183 0.000 0.844 190 D CB -0.012 40.835 40.800 0.077 0.000 0.944 190 D HN 0.713 nan 8.370 nan 0.000 0.447 191 D N 0.701 121.202 120.400 0.167 0.000 2.350 191 D HA -0.123 4.518 4.640 0.001 0.000 0.216 191 D C 1.330 177.720 176.300 0.148 0.000 0.968 191 D CA 0.639 54.724 54.000 0.142 0.000 0.894 191 D CB -0.402 40.456 40.800 0.097 0.000 0.909 191 D HN 0.173 nan 8.370 nan 0.000 0.520 192 K N -0.886 119.611 120.400 0.162 0.000 2.400 192 K HA 0.045 4.366 4.320 0.001 0.000 0.194 192 K C -0.029 176.605 176.600 0.056 0.000 1.033 192 K CA 0.005 56.334 56.287 0.069 0.000 1.021 192 K CB 0.065 32.568 32.500 0.005 0.000 0.808 192 K HN 0.268 nan 8.250 nan 0.000 0.505 193 H N -1.027 118.129 119.070 0.145 0.000 2.582 193 H HA 0.062 4.619 4.556 0.001 0.000 0.345 193 H C -0.796 174.695 175.328 0.273 0.000 1.104 193 H CA -0.425 55.762 56.048 0.232 0.000 1.390 193 H CB 0.425 30.331 29.762 0.239 0.000 1.461 193 H HN 0.079 nan 8.280 nan 0.000 0.551 194 W N 5.181 126.582 121.300 0.168 0.000 2.322 194 W HA 0.307 4.967 4.660 0.001 0.000 0.307 194 W C -2.530 174.033 176.519 0.073 0.000 1.220 194 W CA -3.291 54.015 57.345 -0.066 0.000 1.210 194 W CB 0.284 29.415 29.460 -0.549 0.000 1.223 194 W HN 0.488 nan 8.180 nan 0.000 0.511 195 P HA -0.134 nan 4.420 nan 0.000 0.261 195 P C 0.693 177.889 177.300 -0.174 0.000 1.173 195 P CA 0.838 63.892 63.100 -0.077 0.000 0.760 195 P CB 0.632 32.210 31.700 -0.202 0.000 0.783 196 E N 2.874 123.082 120.200 0.014 0.000 2.086 196 E HA -0.305 4.045 4.350 0.001 0.000 0.200 196 E C 1.613 178.168 176.600 -0.075 0.000 1.012 196 E CA 1.784 58.229 56.400 0.075 0.000 0.812 196 E CB -0.141 29.581 29.700 0.037 0.000 0.743 196 E HN 0.662 nan 8.360 nan 0.000 0.453 197 E N 0.501 120.575 120.200 -0.210 0.000 2.086 197 E HA -0.262 4.089 4.350 0.001 0.000 0.200 197 E C 2.015 178.432 176.600 -0.304 0.000 1.012 197 E CA 1.517 57.763 56.400 -0.257 0.000 0.812 197 E CB -0.440 29.038 29.700 -0.371 0.000 0.743 197 E HN 0.425 nan 8.360 nan 0.000 0.453 198 H N -0.573 118.210 119.070 -0.479 0.000 2.395 198 H HA -0.046 4.511 4.556 0.001 0.000 0.299 198 H C 1.676 176.410 175.328 -0.990 0.000 1.070 198 H CA 1.119 56.659 56.048 -0.848 0.000 1.356 198 H CB -0.560 28.325 29.762 -1.462 0.000 1.401 198 H HN 0.340 nan 8.280 nan 0.000 0.524 199 W N 1.638 122.466 121.300 -0.788 0.000 2.333 199 W HA -0.135 4.526 4.660 0.001 0.000 0.316 199 W C 2.842 179.255 176.519 -0.177 0.000 1.215 199 W CA 0.815 57.899 57.345 -0.435 0.000 1.278 199 W CB -0.083 29.281 29.460 -0.160 0.000 1.154 199 W HN 0.054 nan 8.180 nan 0.000 0.486 200 R N 0.035 120.609 120.500 0.123 0.000 2.105 200 R HA -0.196 4.145 4.340 0.001 0.000 0.239 200 R C 1.972 178.317 176.300 0.076 0.000 1.135 200 R CA 1.747 57.916 56.100 0.115 0.000 0.967 200 R CB -0.505 29.913 30.300 0.198 0.000 0.861 200 R HN 0.297 nan 8.270 nan 0.000 0.442 201 E N 0.456 120.687 120.200 0.052 0.000 2.106 201 E HA -0.193 4.158 4.350 0.001 0.000 0.192 201 E C 1.835 178.492 176.600 0.094 0.000 0.984 201 E CA 0.750 57.197 56.400 0.079 0.000 0.806 201 E CB 0.069 29.808 29.700 0.066 0.000 0.750 201 E HN 0.091 nan 8.360 nan 0.000 0.458 202 L N 0.960 122.247 121.223 0.105 0.000 2.027 202 L HA -0.125 4.216 4.340 0.001 0.000 0.206 202 L C 1.991 179.012 176.870 0.252 0.000 1.074 202 L CA 1.538 56.511 54.840 0.222 0.000 0.745 202 L CB -0.483 41.777 42.059 0.334 0.000 0.898 202 L HN 0.192 nan 8.230 nan 0.000 0.433 203 I N -0.174 120.522 120.570 0.210 0.000 2.163 203 I HA -0.278 3.892 4.170 0.001 0.000 0.243 203 I C 2.511 178.549 176.117 -0.131 0.000 1.085 203 I CA 1.517 62.831 61.300 0.024 0.000 1.347 203 I CB -1.153 36.597 38.000 -0.417 0.000 1.044 203 I HN 0.451 nan 8.210 nan 0.000 0.408 204 G N 0.888 109.563 108.800 -0.209 0.000 2.476 204 G HA2 -0.246 3.715 3.960 0.001 0.000 0.218 204 G HA3 -0.246 3.715 3.960 0.001 0.000 0.218 204 G C 1.691 176.673 174.900 0.138 0.000 1.164 204 G CA 0.600 45.751 45.100 0.084 0.000 0.768 204 G HN 0.311 nan 8.290 nan 0.000 0.560 205 L N -0.215 121.079 121.223 0.118 0.000 2.261 205 L HA 0.007 4.348 4.340 0.001 0.000 0.216 205 L C 2.332 179.250 176.870 0.080 0.000 1.114 205 L CA 0.499 55.402 54.840 0.106 0.000 0.777 205 L CB -0.120 42.010 42.059 0.118 0.000 0.910 205 L HN 0.237 nan 8.230 nan 0.000 0.440 206 L N -1.902 119.365 121.223 0.073 0.000 2.640 206 L HA 0.159 4.500 4.340 0.001 0.000 0.230 206 L C 2.531 179.259 176.870 -0.236 0.000 1.123 206 L CA 0.129 54.970 54.840 0.001 0.000 0.900 206 L CB -0.397 41.726 42.059 0.106 0.000 1.146 206 L HN 0.092 nan 8.230 nan 0.000 0.484 207 A N 1.741 124.420 122.820 -0.235 0.000 1.909 207 A HA -0.315 4.006 4.320 0.001 0.000 0.221 207 A C 1.883 179.231 177.584 -0.394 0.000 1.223 207 A CA 2.606 54.363 52.037 -0.467 0.000 0.658 207 A CB -0.637 18.422 19.000 0.098 0.000 0.831 207 A HN 0.615 nan 8.150 nan 0.000 0.462 208 D N -0.617 119.689 120.400 -0.157 0.000 2.328 208 D HA -0.001 4.640 4.640 0.001 0.000 0.221 208 D C 1.620 177.865 176.300 -0.091 0.000 1.072 208 D CA 1.134 55.075 54.000 -0.099 0.000 0.850 208 D CB -0.593 40.189 40.800 -0.030 0.000 0.922 208 D HN 0.494 nan 8.370 nan 0.000 0.516 209 S N -0.289 115.342 115.700 -0.116 0.000 2.383 209 S HA 0.142 4.613 4.470 0.001 0.000 0.227 209 S C 2.001 176.567 174.600 -0.057 0.000 1.026 209 S CA 1.127 59.291 58.200 -0.061 0.000 0.981 209 S CB -0.605 62.577 63.200 -0.030 0.000 0.818 209 S HN 0.639 nan 8.310 nan 0.000 0.472 210 G N 0.715 109.453 108.800 -0.104 0.000 2.184 210 G HA2 -0.174 3.787 3.960 0.001 0.000 0.206 210 G HA3 -0.174 3.787 3.960 0.001 0.000 0.206 210 G C 0.002 174.884 174.900 -0.030 0.000 0.995 210 G CA 0.010 45.075 45.100 -0.058 0.000 0.651 210 G HN 0.658 nan 8.290 nan 0.000 0.511 211 I N 0.903 121.450 120.570 -0.038 0.000 2.764 211 I HA 0.624 4.795 4.170 0.001 0.000 0.294 211 I C 0.513 176.657 176.117 0.046 0.000 1.045 211 I CA -0.919 60.391 61.300 0.017 0.000 1.340 211 I CB 0.594 38.627 38.000 0.055 0.000 1.436 211 I HN 0.111 nan 8.210 nan 0.000 0.567 212 R N 6.325 126.876 120.500 0.084 0.000 2.732 212 R HA 0.674 5.015 4.340 0.001 0.000 0.278 212 R C -1.295 175.026 176.300 0.035 0.000 0.976 212 R CA -0.828 55.345 56.100 0.122 0.000 0.963 212 R CB 2.007 32.371 30.300 0.106 0.000 1.150 212 R HN 0.523 nan 8.270 nan 0.000 0.478 213 I N 1.712 122.252 120.570 -0.050 0.000 2.498 213 I HA 0.368 4.539 4.170 0.001 0.000 0.290 213 I C -0.522 175.448 176.117 -0.246 0.000 1.032 213 I CA -0.805 60.334 61.300 -0.269 0.000 1.073 213 I CB 2.130 39.811 38.000 -0.532 0.000 1.251 213 I HN 0.292 nan 8.210 nan 0.000 0.426 214 K N 6.769 127.026 120.400 -0.239 0.000 2.244 214 K HA 0.668 4.989 4.320 0.001 0.000 0.260 214 K C -1.270 175.246 176.600 -0.140 0.000 0.951 214 K CA -0.652 55.512 56.287 -0.206 0.000 0.826 214 K CB 2.324 34.647 32.500 -0.296 0.000 1.108 214 K HN 0.464 nan 8.250 nan 0.000 0.433 215 L N 4.925 126.099 121.223 -0.081 0.000 2.298 215 L HA 0.429 4.770 4.340 0.001 0.000 0.284 215 L C -2.408 174.537 176.870 0.125 0.000 1.013 215 L CA -2.257 52.593 54.840 0.018 0.000 0.824 215 L CB 1.193 43.234 42.059 -0.029 0.000 1.221 215 L HN 0.302 nan 8.230 nan 0.000 0.418 216 P HA 0.276 nan 4.420 nan 0.000 0.278 216 P C -1.389 176.035 177.300 0.207 0.000 1.266 216 P CA -0.357 62.781 63.100 0.064 0.000 0.807 216 P CB 0.741 32.414 31.700 -0.045 0.000 1.094 217 W N -1.301 119.965 121.300 -0.057 0.000 3.571 217 W HA 0.526 5.187 4.660 0.001 0.000 0.294 217 W C -0.561 175.917 176.519 -0.069 0.000 1.257 217 W CA -0.838 56.463 57.345 -0.073 0.000 1.206 217 W CB 0.746 30.190 29.460 -0.027 0.000 1.325 217 W HN 0.532 nan 8.180 nan 0.000 0.546 218 G N 1.086 109.924 108.800 0.062 0.000 2.641 218 G HA2 0.437 4.398 3.960 0.001 0.000 0.207 218 G HA3 0.437 4.398 3.960 0.001 0.000 0.207 218 G C -0.101 174.869 174.900 0.117 0.000 1.137 218 G CA 0.728 45.803 45.100 -0.042 0.000 0.824 218 G HN 0.768 nan 8.290 nan 0.000 0.547 219 A N -0.329 122.642 122.820 0.252 0.000 2.386 219 A HA 0.766 5.086 4.320 0.001 0.000 0.308 219 A C -1.761 176.017 177.584 0.324 0.000 1.128 219 A CA -1.239 50.980 52.037 0.303 0.000 0.789 219 A CB 1.221 20.392 19.000 0.285 0.000 1.325 219 A HN -0.049 nan 8.150 nan 0.000 0.437 220 P HA -0.302 nan 4.420 nan 0.000 0.217 220 P C 1.236 178.547 177.300 0.019 0.000 1.162 220 P CA 2.375 65.527 63.100 0.086 0.000 0.901 220 P CB -0.273 31.493 31.700 0.109 0.000 0.793 221 H N -0.213 118.873 119.070 0.026 0.000 2.422 221 H HA -0.077 4.480 4.556 0.001 0.000 0.298 221 H C 1.453 176.802 175.328 0.034 0.000 1.098 221 H CA 1.554 57.608 56.048 0.011 0.000 1.315 221 H CB -1.045 28.732 29.762 0.025 0.000 1.382 221 H HN 0.255 nan 8.280 nan 0.000 0.523 222 E N 0.781 120.683 120.200 -0.497 0.000 2.107 222 E HA -0.145 4.206 4.350 0.001 0.000 0.191 222 E C 2.284 178.864 176.600 -0.034 0.000 0.982 222 E CA 0.871 57.144 56.400 -0.212 0.000 0.809 222 E CB 0.076 29.683 29.700 -0.154 0.000 0.756 222 E HN 0.707 nan 8.360 nan 0.000 0.459 223 E N 1.052 121.106 120.200 -0.244 0.000 2.072 223 E HA -0.220 4.131 4.350 0.001 0.000 0.191 223 E C 1.807 178.151 176.600 -0.427 0.000 0.985 223 E CA 0.889 56.859 56.400 -0.717 0.000 0.801 223 E CB 0.201 28.921 29.700 -1.633 0.000 0.750 223 E HN 0.066 nan 8.360 nan 0.000 0.452 224 E N 0.701 120.731 120.200 -0.283 0.000 2.058 224 E HA -0.231 4.120 4.350 0.001 0.000 0.194 224 E C 2.101 178.615 176.600 -0.144 0.000 0.997 224 E CA 1.088 57.379 56.400 -0.182 0.000 0.801 224 E CB -0.365 29.276 29.700 -0.099 0.000 0.746 224 E HN 0.282 nan 8.360 nan 0.000 0.450 225 R N 0.508 120.946 120.500 -0.104 0.000 2.081 225 R HA -0.100 4.241 4.340 0.001 0.000 0.235 225 R C 2.260 178.424 176.300 -0.226 0.000 1.131 225 R CA 1.463 57.500 56.100 -0.106 0.000 0.960 225 R CB -0.234 30.060 30.300 -0.011 0.000 0.856 225 R HN 0.150 nan 8.270 nan 0.000 0.436 226 A N 1.308 123.984 122.820 -0.239 0.000 1.892 226 A HA -0.230 4.091 4.320 0.001 0.000 0.218 226 A C 1.997 179.447 177.584 -0.223 0.000 1.188 226 A CA 1.944 53.807 52.037 -0.290 0.000 0.631 226 A CB -0.445 18.481 19.000 -0.123 0.000 0.822 226 A HN 0.392 nan 8.150 nan 0.000 0.447 227 K N -0.809 119.466 120.400 -0.208 0.000 2.097 227 K HA -0.109 4.211 4.320 0.001 0.000 0.206 227 K C 2.272 178.796 176.600 -0.127 0.000 1.049 227 K CA 1.395 57.582 56.287 -0.166 0.000 0.933 227 K CB -0.183 32.212 32.500 -0.175 0.000 0.717 227 K HN 0.385 nan 8.250 nan 0.000 0.442 228 R N 0.635 121.060 120.500 -0.124 0.000 2.115 228 R HA -0.014 4.327 4.340 0.001 0.000 0.230 228 R C 2.237 178.504 176.300 -0.055 0.000 1.111 228 R CA 0.883 56.932 56.100 -0.085 0.000 0.976 228 R CB -0.189 30.066 30.300 -0.075 0.000 0.870 228 R HN 0.192 nan 8.270 nan 0.000 0.445 229 L N -0.417 120.748 121.223 -0.095 0.000 2.109 229 L HA -0.029 4.311 4.340 0.001 0.000 0.207 229 L C 2.432 179.335 176.870 0.054 0.000 1.086 229 L CA 0.923 55.735 54.840 -0.047 0.000 0.760 229 L CB -0.370 41.564 42.059 -0.207 0.000 0.910 229 L HN 0.188 nan 8.230 nan 0.000 0.437 230 A N -0.695 122.115 122.820 -0.017 0.000 2.072 230 A HA -0.095 4.225 4.320 0.001 0.000 0.216 230 A C 1.145 178.750 177.584 0.036 0.000 1.156 230 A CA -0.084 51.965 52.037 0.020 0.000 0.701 230 A CB -0.333 18.621 19.000 -0.077 0.000 0.816 230 A HN 0.357 nan 8.150 nan 0.000 0.458 231 E N -0.125 120.058 120.200 -0.028 0.000 2.752 231 E HA 0.195 4.546 4.350 0.001 0.000 0.241 231 E C 1.198 177.646 176.600 -0.253 0.000 1.016 231 E CA 0.696 57.031 56.400 -0.109 0.000 0.952 231 E CB -0.360 29.282 29.700 -0.098 0.000 0.921 231 E HN 0.669 nan 8.360 nan 0.000 0.515 232 G N 4.165 112.785 108.800 -0.299 0.000 2.254 232 G HA2 -0.281 3.680 3.960 0.001 0.000 0.225 232 G HA3 -0.281 3.680 3.960 0.001 0.000 0.225 232 G C -0.017 174.530 174.900 -0.588 0.000 1.003 232 G CA -0.028 44.780 45.100 -0.488 0.000 0.622 232 G HN 0.511 nan 8.290 nan 0.000 0.507 233 F N 1.593 121.414 119.950 -0.214 0.000 2.313 233 F HA 0.672 5.199 4.527 0.001 0.000 0.369 233 F C 1.509 177.027 175.800 -0.469 0.000 1.109 233 F CA -0.157 57.581 58.000 -0.437 0.000 1.132 233 F CB 1.456 40.020 39.000 -0.727 0.000 1.291 233 F HN 0.152 nan 8.300 nan 0.000 0.496 234 A N 3.215 125.969 122.820 -0.110 0.000 2.024 234 A HA -0.218 4.102 4.320 0.001 0.000 0.220 234 A C 1.637 179.208 177.584 -0.022 0.000 1.164 234 A CA 1.509 53.525 52.037 -0.034 0.000 0.643 234 A CB -1.091 17.945 19.000 0.060 0.000 0.806 234 A HN 0.878 nan 8.150 nan 0.000 0.451 235 Y N -2.102 118.243 120.300 0.074 0.000 2.529 235 Y HA 0.499 5.049 4.550 0.001 0.000 0.290 235 Y C 0.150 176.043 175.900 -0.011 0.000 1.177 235 Y CA -0.579 57.538 58.100 0.029 0.000 1.305 235 Y CB -0.709 37.771 38.460 0.032 0.000 1.047 235 Y HN -0.058 nan 8.280 nan 0.000 0.522 236 V N 2.416 122.138 119.914 -0.321 0.000 2.435 236 V HA 0.268 4.388 4.120 0.001 0.000 0.290 236 V C -0.300 175.701 176.094 -0.154 0.000 1.030 236 V CA -1.108 61.045 62.300 -0.246 0.000 0.881 236 V CB 1.669 33.307 31.823 -0.309 0.000 0.983 236 V HN 0.361 nan 8.190 nan 0.000 0.445 237 E N 3.550 123.667 120.200 -0.139 0.000 2.238 237 E HA 0.584 4.935 4.350 0.001 0.000 0.267 237 E C -1.828 174.717 176.600 -0.093 0.000 0.887 237 E CA -0.632 55.702 56.400 -0.109 0.000 0.769 237 E CB 2.441 32.073 29.700 -0.112 0.000 1.187 237 E HN 0.413 nan 8.360 nan 0.000 0.416 238 V N 5.597 125.477 119.914 -0.057 0.000 2.364 238 V HA 0.218 4.339 4.120 0.001 0.000 0.272 238 V C 0.549 176.686 176.094 0.073 0.000 1.036 238 V CA -0.545 61.756 62.300 0.001 0.000 0.880 238 V CB 0.756 32.557 31.823 -0.037 0.000 0.991 238 V HN 0.695 nan 8.190 nan 0.000 0.460 239 L N 8.080 129.368 121.223 0.108 0.000 2.482 239 L HA 0.227 4.568 4.340 0.001 0.000 0.273 239 L C -1.652 175.359 176.870 0.236 0.000 1.228 239 L CA -1.103 53.786 54.840 0.082 0.000 0.827 239 L CB 0.390 42.441 42.059 -0.013 0.000 1.099 239 L HN 0.428 nan 8.230 nan 0.000 0.494 240 P HA 0.092 nan 4.420 nan 0.000 0.277 240 P C -0.988 176.244 177.300 -0.113 0.000 1.271 240 P CA -0.683 62.503 63.100 0.143 0.000 0.795 240 P CB 0.720 32.448 31.700 0.047 0.000 1.101 241 K N 1.526 121.803 120.400 -0.206 0.000 2.368 241 K HA 0.260 4.581 4.320 0.001 0.000 0.282 241 K C 0.176 176.565 176.600 -0.352 0.000 1.035 241 K CA 0.350 56.242 56.287 -0.659 0.000 0.973 241 K CB -0.319 31.865 32.500 -0.525 0.000 0.957 241 K HN 0.600 nan 8.250 nan 0.000 0.474 242 M N -0.102 119.280 119.600 -0.364 0.000 2.683 242 M HA 0.367 4.848 4.480 0.001 0.000 0.274 242 M C -0.015 176.192 176.300 -0.154 0.000 1.272 242 M CA -1.034 54.148 55.300 -0.198 0.000 0.833 242 M CB 1.440 33.948 32.600 -0.153 0.000 1.708 242 M HN 0.389 nan 8.290 nan 0.000 0.463 243 S N 0.320 115.976 115.700 -0.072 0.000 2.634 243 S HA 0.334 4.804 4.470 0.001 0.000 0.261 243 S C 0.751 175.361 174.600 0.016 0.000 1.271 243 S CA -0.700 57.489 58.200 -0.019 0.000 0.985 243 S CB 0.868 64.087 63.200 0.032 0.000 0.968 243 S HN 0.731 nan 8.310 nan 0.000 0.568 244 L N 1.043 122.316 121.223 0.082 0.000 2.012 244 L HA -0.031 4.310 4.340 0.001 0.000 0.210 244 L C 2.732 179.748 176.870 0.244 0.000 1.073 244 L CA 2.243 57.179 54.840 0.160 0.000 0.748 244 L CB -1.423 40.765 42.059 0.216 0.000 0.891 244 L HN 1.021 nan 8.230 nan 0.000 0.431 245 E N -1.418 118.999 120.200 0.361 0.000 2.153 245 E HA -0.171 4.180 4.350 0.001 0.000 0.194 245 E C 2.081 178.741 176.600 0.100 0.000 0.988 245 E CA 1.032 57.639 56.400 0.345 0.000 0.811 245 E CB -0.309 29.662 29.700 0.452 0.000 0.746 245 E HN 0.560 nan 8.360 nan 0.000 0.466 246 G N 0.482 109.318 108.800 0.061 0.000 2.414 246 G HA2 -0.249 3.712 3.960 0.001 0.000 0.215 246 G HA3 -0.249 3.712 3.960 0.001 0.000 0.215 246 G C 1.590 176.440 174.900 -0.083 0.000 1.188 246 G CA 0.679 45.772 45.100 -0.011 0.000 0.783 246 G HN 0.302 nan 8.290 nan 0.000 0.537 247 V N 1.279 121.138 119.914 -0.092 0.000 2.759 247 V HA 0.104 4.225 4.120 0.001 0.000 0.256 247 V C 2.996 178.977 176.094 -0.188 0.000 1.080 247 V CA 2.036 64.261 62.300 -0.125 0.000 1.101 247 V CB -0.432 31.326 31.823 -0.108 0.000 0.698 247 V HN 0.427 nan 8.190 nan 0.000 0.477 248 A N 0.185 122.847 122.820 -0.262 0.000 1.898 248 A HA -0.212 4.109 4.320 0.001 0.000 0.216 248 A C 2.356 179.446 177.584 -0.825 0.000 1.181 248 A CA 1.844 53.532 52.037 -0.580 0.000 0.620 248 A CB -0.617 17.855 19.000 -0.879 0.000 0.819 248 A HN 0.578 nan 8.150 nan 0.000 0.442 249 R N -0.399 119.731 120.500 -0.618 0.000 2.073 249 R HA -0.098 4.242 4.340 0.001 0.000 0.234 249 R C 1.949 178.123 176.300 -0.211 0.000 1.134 249 R CA 1.798 57.667 56.100 -0.385 0.000 0.952 249 R CB -0.456 29.811 30.300 -0.056 0.000 0.850 249 R HN 0.279 nan 8.270 nan 0.000 0.433 250 V N 1.412 121.237 119.914 -0.148 0.000 2.287 250 V HA -0.280 3.841 4.120 0.001 0.000 0.248 250 V C 2.397 178.500 176.094 0.016 0.000 1.053 250 V CA 1.904 64.181 62.300 -0.039 0.000 1.027 250 V CB -0.461 31.305 31.823 -0.093 0.000 0.646 250 V HN 0.348 nan 8.190 nan 0.000 0.447 251 L N 0.168 121.328 121.223 -0.105 0.000 2.012 251 L HA -0.215 4.125 4.340 0.001 0.000 0.210 251 L C 2.751 179.541 176.870 -0.133 0.000 1.073 251 L CA 1.723 56.502 54.840 -0.101 0.000 0.748 251 L CB -0.899 41.067 42.059 -0.155 0.000 0.891 251 L HN 0.376 nan 8.230 nan 0.000 0.431 252 A N 0.130 122.810 122.820 -0.234 0.000 1.986 252 A HA -0.178 4.143 4.320 0.001 0.000 0.220 252 A C 2.196 179.716 177.584 -0.107 0.000 1.171 252 A CA 1.915 53.834 52.037 -0.197 0.000 0.640 252 A CB -1.041 17.789 19.000 -0.283 0.000 0.811 252 A HN 0.498 nan 8.150 nan 0.000 0.451 253 G N -1.475 107.287 108.800 -0.063 0.000 3.042 253 G HA2 0.429 4.390 3.960 0.001 0.000 0.212 253 G HA3 0.429 4.390 3.960 0.001 0.000 0.212 253 G C 0.505 175.175 174.900 -0.384 0.000 1.166 253 G CA 0.560 45.615 45.100 -0.076 0.000 0.767 253 G HN 0.771 nan 8.290 nan 0.000 0.546 254 A N 0.335 122.950 122.820 -0.342 0.000 2.363 254 A HA 0.555 4.876 4.320 0.001 0.000 0.270 254 A C 1.393 178.762 177.584 -0.357 0.000 1.121 254 A CA -0.250 51.450 52.037 -0.562 0.000 0.800 254 A CB 0.963 19.834 19.000 -0.215 0.000 1.052 254 A HN 0.118 nan 8.150 nan 0.000 0.493 255 K N 1.572 121.741 120.400 -0.384 0.000 2.097 255 K HA 0.010 4.330 4.320 0.001 0.000 0.206 255 K C 0.023 176.687 176.600 0.107 0.000 1.049 255 K CA 2.028 58.251 56.287 -0.107 0.000 0.933 255 K CB -0.331 32.150 32.500 -0.030 0.000 0.717 255 K HN 0.833 nan 8.250 nan 0.000 0.442 256 F N -4.064 115.855 119.950 -0.053 0.000 2.773 256 F HA 0.599 5.126 4.527 0.001 0.000 0.314 256 F C -1.548 174.298 175.800 0.078 0.000 1.160 256 F CA -1.518 56.493 58.000 0.018 0.000 0.920 256 F CB 1.046 40.076 39.000 0.049 0.000 1.323 256 F HN -0.356 nan 8.300 nan 0.000 0.457 257 V N 1.731 121.827 119.914 0.303 0.000 2.841 257 V HA 0.721 4.842 4.120 0.001 0.000 0.310 257 V C -1.116 175.186 176.094 0.347 0.000 1.090 257 V CA -0.878 61.552 62.300 0.216 0.000 0.930 257 V CB 1.932 33.823 31.823 0.113 0.000 1.014 257 V HN 0.822 nan 8.190 nan 0.000 0.425 258 V N 3.270 123.393 119.914 0.349 0.000 2.495 258 V HA 0.888 5.009 4.120 0.001 0.000 0.298 258 V C -0.114 176.112 176.094 0.219 0.000 1.031 258 V CA -0.174 62.235 62.300 0.181 0.000 0.871 258 V CB 1.899 33.698 31.823 -0.041 0.000 0.988 258 V HN 1.116 nan 8.190 nan 0.000 0.432 259 S N 2.930 118.681 115.700 0.085 0.000 2.588 259 S HA 0.817 5.288 4.470 0.001 0.000 0.269 259 S C -0.731 173.827 174.600 -0.070 0.000 1.157 259 S CA -0.648 57.614 58.200 0.104 0.000 0.824 259 S CB 1.609 64.813 63.200 0.006 0.000 1.126 259 S HN 1.099 nan 8.310 nan 0.000 0.464 260 V N -1.282 118.613 119.914 -0.032 0.000 3.234 260 V HA 0.651 4.771 4.120 0.001 0.000 0.317 260 V C -0.058 175.863 176.094 -0.288 0.000 1.081 260 V CA -0.706 61.486 62.300 -0.179 0.000 1.037 260 V CB 0.688 32.467 31.823 -0.072 0.000 1.148 260 V HN 0.987 nan 8.190 nan 0.000 0.453 261 D N 1.321 121.499 120.400 -0.370 0.000 2.367 261 D HA 0.432 5.072 4.640 0.001 0.000 0.255 261 D C -0.148 176.055 176.300 -0.161 0.000 1.300 261 D CA 0.833 54.635 54.000 -0.331 0.000 0.959 261 D CB -0.159 40.472 40.800 -0.281 0.000 1.064 261 D HN 1.039 nan 8.370 nan 0.000 0.509 262 T N 0.919 115.376 114.554 -0.162 0.000 2.769 262 T HA 0.515 4.866 4.350 0.001 0.000 0.306 262 T C 1.341 176.019 174.700 -0.037 0.000 1.400 262 T CA -0.169 61.887 62.100 -0.073 0.000 1.007 262 T CB 0.884 69.700 68.868 -0.088 0.000 1.392 262 T HN 0.197 nan 8.240 nan 0.000 0.500 263 G N 1.059 109.877 108.800 0.030 0.000 2.476 263 G HA2 -0.103 3.858 3.960 0.001 0.000 0.218 263 G HA3 -0.103 3.858 3.960 0.001 0.000 0.218 263 G C 1.459 176.357 174.900 -0.003 0.000 1.164 263 G CA 1.058 46.185 45.100 0.045 0.000 0.768 263 G HN 0.681 nan 8.290 nan 0.000 0.560 264 L N 0.739 121.937 121.223 -0.041 0.000 2.265 264 L HA -0.067 4.274 4.340 0.001 0.000 0.215 264 L C 3.028 179.858 176.870 -0.067 0.000 1.117 264 L CA 1.044 55.854 54.840 -0.049 0.000 0.782 264 L CB -0.256 41.770 42.059 -0.057 0.000 0.914 264 L HN 0.373 nan 8.230 nan 0.000 0.441 265 S N -1.200 114.431 115.700 -0.116 0.000 2.387 265 S HA -0.148 4.323 4.470 0.001 0.000 0.226 265 S C 1.997 176.502 174.600 -0.159 0.000 1.026 265 S CA 0.652 58.754 58.200 -0.164 0.000 0.972 265 S CB -0.146 62.893 63.200 -0.268 0.000 0.814 265 S HN 0.465 nan 8.310 nan 0.000 0.477 266 H N 0.640 119.700 119.070 -0.015 0.000 2.389 266 H HA -0.005 4.552 4.556 0.001 0.000 0.299 266 H C 2.147 177.426 175.328 -0.082 0.000 1.081 266 H CA 1.488 57.534 56.048 -0.003 0.000 1.345 266 H CB -0.653 29.067 29.762 -0.070 0.000 1.393 266 H HN 0.355 nan 8.280 nan 0.000 0.520 267 L N 0.855 122.086 121.223 0.013 0.000 2.012 267 L HA -0.140 4.200 4.340 0.001 0.000 0.210 267 L C 2.223 179.039 176.870 -0.091 0.000 1.073 267 L CA 1.809 56.629 54.840 -0.034 0.000 0.748 267 L CB -0.931 41.125 42.059 -0.007 0.000 0.891 267 L HN 0.083 nan 8.230 nan 0.000 0.431 268 T N -0.057 114.450 114.554 -0.078 0.000 2.759 268 T HA -0.177 4.174 4.350 0.001 0.000 0.269 268 T C 1.867 176.514 174.700 -0.089 0.000 1.042 268 T CA 1.353 63.404 62.100 -0.081 0.000 1.140 268 T CB -0.519 68.321 68.868 -0.047 0.000 0.864 268 T HN 0.555 nan 8.240 nan 0.000 0.455 269 A N 1.200 123.969 122.820 -0.085 0.000 1.929 269 A HA 0.308 4.629 4.320 0.001 0.000 0.216 269 A C 2.608 179.985 177.584 -0.346 0.000 1.176 269 A CA 1.483 53.470 52.037 -0.083 0.000 0.628 269 A CB -0.909 18.131 19.000 0.067 0.000 0.816 269 A HN 0.492 nan 8.150 nan 0.000 0.444 270 A N -0.397 122.056 122.820 -0.611 0.000 2.015 270 A HA 0.086 4.407 4.320 0.001 0.000 0.219 270 A C 1.752 179.105 177.584 -0.386 0.000 1.163 270 A CA 1.117 52.488 52.037 -1.110 0.000 0.646 270 A CB -0.455 18.151 19.000 -0.657 0.000 0.806 270 A HN 0.453 nan 8.150 nan 0.000 0.448 271 L N -0.545 120.558 121.223 -0.201 0.000 2.629 271 L HA 0.077 4.418 4.340 0.001 0.000 0.230 271 L C -0.248 176.593 176.870 -0.047 0.000 1.151 271 L CA -0.081 54.706 54.840 -0.088 0.000 0.924 271 L CB -0.320 41.658 42.059 -0.135 0.000 1.137 271 L HN 0.244 nan 8.230 nan 0.000 0.457 272 D N 0.315 120.688 120.400 -0.046 0.000 2.911 272 D HA -0.161 4.479 4.640 0.001 0.000 0.227 272 D C 0.180 176.483 176.300 0.005 0.000 1.164 272 D CA 0.826 54.833 54.000 0.011 0.000 0.782 272 D CB -0.571 40.257 40.800 0.046 0.000 1.094 272 D HN 0.229 nan 8.370 nan 0.000 0.425 273 R N -0.067 120.426 120.500 -0.012 0.000 2.349 273 R HA 0.436 4.777 4.340 0.001 0.000 0.299 273 R C -2.328 173.997 176.300 0.042 0.000 1.027 273 R CA -2.112 53.991 56.100 0.005 0.000 0.958 273 R CB -0.124 30.164 30.300 -0.020 0.000 1.047 273 R HN -0.046 nan 8.270 nan 0.000 0.468 274 P HA -0.018 nan 4.420 nan 0.000 0.262 274 P C -0.414 176.977 177.300 0.152 0.000 1.182 274 P CA 0.500 63.663 63.100 0.106 0.000 0.761 274 P CB 0.404 32.179 31.700 0.125 0.000 0.795 275 N N 3.121 121.896 118.700 0.124 0.000 2.369 275 N HA 0.390 5.131 4.740 0.001 0.000 0.287 275 N C -1.874 173.694 175.510 0.097 0.000 1.067 275 N CA -0.537 52.587 53.050 0.123 0.000 0.888 275 N CB 0.784 39.309 38.487 0.064 0.000 1.616 275 N HN -0.018 nan 8.380 nan 0.000 0.482 276 I N 2.204 122.822 120.570 0.079 0.000 2.330 276 I HA 0.301 4.471 4.170 0.001 0.000 0.286 276 I C -0.003 176.021 176.117 -0.156 0.000 1.025 276 I CA -0.154 61.124 61.300 -0.037 0.000 1.197 276 I CB 1.487 39.435 38.000 -0.086 0.000 1.358 276 I HN 0.407 nan 8.210 nan 0.000 0.467 277 T N 6.000 120.452 114.554 -0.171 0.000 2.799 277 T HA 0.501 4.852 4.350 0.001 0.000 0.286 277 T C -0.034 174.380 174.700 -0.477 0.000 0.973 277 T CA -0.593 61.313 62.100 -0.324 0.000 1.035 277 T CB 1.164 69.843 68.868 -0.314 0.000 0.932 277 T HN 0.352 nan 8.240 nan 0.000 0.469 278 V N 2.040 121.585 119.914 -0.616 0.000 2.370 278 V HA 0.645 4.766 4.120 0.001 0.000 0.279 278 V C -1.248 174.493 176.094 -0.588 0.000 1.029 278 V CA -0.980 60.958 62.300 -0.604 0.000 0.870 278 V CB -0.082 31.247 31.823 -0.823 0.000 0.984 278 V HN 0.714 nan 8.190 nan 0.000 0.451 279 Y N 3.589 123.737 120.300 -0.253 0.000 2.420 279 Y HA 0.871 5.422 4.550 0.001 0.000 0.334 279 Y C 1.034 176.858 175.900 -0.127 0.000 1.094 279 Y CA 0.270 58.279 58.100 -0.153 0.000 1.126 279 Y CB 2.438 40.833 38.460 -0.109 0.000 1.217 279 Y HN 0.846 nan 8.280 nan 0.000 0.462 280 G N 0.609 109.455 108.800 0.076 0.000 2.581 280 G HA2 0.138 4.098 3.960 0.001 0.000 0.194 280 G HA3 0.138 4.098 3.960 0.001 0.000 0.194 280 G C -1.783 173.157 174.900 0.067 0.000 1.814 280 G CA -0.374 44.755 45.100 0.047 0.000 0.745 280 G HN 0.428 nan 8.290 nan 0.000 0.802 281 P HA 0.135 nan 4.420 nan 0.000 0.229 281 P C 0.492 177.834 177.300 0.070 0.000 1.160 281 P CA 1.110 64.248 63.100 0.062 0.000 0.777 281 P CB 0.119 31.856 31.700 0.062 0.000 0.814 282 T N -3.041 111.575 114.554 0.104 0.000 2.895 282 T HA 0.473 4.824 4.350 0.001 0.000 0.283 282 T C -0.719 174.057 174.700 0.127 0.000 1.014 282 T CA -0.865 61.309 62.100 0.123 0.000 1.037 282 T CB 1.568 70.534 68.868 0.164 0.000 1.006 282 T HN -0.261 nan 8.240 nan 0.000 0.468 283 D N 2.375 122.801 120.400 0.043 0.000 2.233 283 D HA 0.369 5.010 4.640 0.001 0.000 0.240 283 D C -1.199 174.982 176.300 -0.199 0.000 1.074 283 D CA -2.611 51.343 54.000 -0.077 0.000 0.838 283 D CB 1.790 42.555 40.800 -0.059 0.000 1.124 283 D HN 0.222 nan 8.370 nan 0.000 0.475 284 P HA -0.053 nan 4.420 nan 0.000 0.218 284 P C 1.328 178.479 177.300 -0.249 0.000 1.149 284 P CA 0.761 63.446 63.100 -0.692 0.000 0.817 284 P CB 0.197 31.128 31.700 -1.281 0.000 0.785 285 G N 0.265 108.950 108.800 -0.191 0.000 2.450 285 G HA2 -0.175 3.785 3.960 0.001 0.000 0.220 285 G HA3 -0.175 3.785 3.960 0.001 0.000 0.220 285 G C 1.620 176.480 174.900 -0.066 0.000 1.130 285 G CA 0.530 45.575 45.100 -0.092 0.000 0.760 285 G HN 0.252 nan 8.290 nan 0.000 0.557 286 L N -0.342 120.838 121.223 -0.073 0.000 2.200 286 L HA 0.233 4.574 4.340 0.001 0.000 0.200 286 L C 1.795 178.622 176.870 -0.072 0.000 1.072 286 L CA 0.440 55.241 54.840 -0.064 0.000 0.787 286 L CB -0.006 42.029 42.059 -0.041 0.000 0.957 286 L HN 0.301 nan 8.230 nan 0.000 0.459 287 I N -2.325 118.239 120.570 -0.010 0.000 3.762 287 I HA 0.419 4.590 4.170 0.001 0.000 0.333 287 I C 0.716 176.971 176.117 0.229 0.000 1.566 287 I CA -0.716 60.629 61.300 0.075 0.000 1.129 287 I CB -0.419 37.660 38.000 0.131 0.000 1.218 287 I HN -0.097 nan 8.210 nan 0.000 0.456 288 G N 0.425 109.323 108.800 0.163 0.000 2.599 288 G HA2 0.523 4.484 3.960 0.001 0.000 0.264 288 G HA3 0.523 4.484 3.960 0.001 0.000 0.264 288 G C 0.200 175.414 174.900 0.524 0.000 1.200 288 G CA -0.193 45.082 45.100 0.292 0.000 0.896 288 G HN 0.488 nan 8.290 nan 0.000 0.536 289 G N -1.605 107.472 108.800 0.461 0.000 2.503 289 G HA2 0.427 4.388 3.960 0.001 0.000 0.257 289 G HA3 0.427 4.388 3.960 0.001 0.000 0.257 289 G C -1.293 173.812 174.900 0.342 0.000 1.214 289 G CA -0.330 45.059 45.100 0.481 0.000 0.839 289 G HN 0.571 nan 8.290 nan 0.000 0.559 290 Y N 0.266 120.655 120.300 0.148 0.000 2.341 290 Y HA 0.527 5.077 4.550 0.001 0.000 0.338 290 Y C 0.705 176.698 175.900 0.154 0.000 0.965 290 Y CA 0.250 58.303 58.100 -0.077 0.000 1.108 290 Y CB 2.059 40.242 38.460 -0.461 0.000 1.180 290 Y HN 0.844 nan 8.280 nan 0.000 0.458 291 G N 4.333 113.009 108.800 -0.206 0.000 4.199 291 G HA2 -0.057 3.904 3.960 0.001 0.000 0.220 291 G HA3 -0.057 3.904 3.960 0.001 0.000 0.220 291 G C 0.429 175.289 174.900 -0.068 0.000 0.841 291 G CA 0.167 45.264 45.100 -0.006 0.000 0.973 291 G HN 0.769 nan 8.290 nan 0.000 0.743 292 K N -1.221 119.089 120.400 -0.150 0.000 9.671 292 K HA -0.267 4.053 4.320 0.001 0.000 0.509 292 K C 0.720 177.299 176.600 -0.036 0.000 0.371 292 K CA 1.797 58.027 56.287 -0.094 0.000 1.956 292 K CB -1.411 31.046 32.500 -0.071 0.000 0.711 292 K HN 0.213 nan 8.250 nan 0.000 1.081 293 N N 1.821 120.517 118.700 -0.007 0.000 2.413 293 N HA 0.006 4.746 4.740 0.001 0.000 0.207 293 N C -0.702 174.829 175.510 0.035 0.000 1.206 293 N CA 0.633 53.691 53.050 0.013 0.000 0.832 293 N CB 0.312 38.812 38.487 0.021 0.000 1.037 293 N HN 0.252 nan 8.380 nan 0.000 0.467 294 Q N 0.463 120.283 119.800 0.033 0.000 2.331 294 Q HA 0.322 4.662 4.340 0.001 0.000 0.257 294 Q C -0.093 175.956 176.000 0.083 0.000 0.957 294 Q CA 0.092 55.931 55.803 0.061 0.000 0.923 294 Q CB 1.363 30.140 28.738 0.065 0.000 1.212 294 Q HN 0.202 nan 8.270 nan 0.000 0.443 295 M N 2.099 121.771 119.600 0.120 0.000 2.205 295 M HA 0.394 4.875 4.480 0.001 0.000 0.344 295 M C -0.351 176.049 176.300 0.167 0.000 1.085 295 M CA -0.828 54.594 55.300 0.202 0.000 1.001 295 M CB 1.841 34.646 32.600 0.342 0.000 1.626 295 M HN 0.101 nan 8.290 nan 0.000 0.442 296 V N 2.200 122.224 119.914 0.184 0.000 2.432 296 V HA 0.276 4.397 4.120 0.001 0.000 0.275 296 V C -0.540 175.526 176.094 -0.046 0.000 1.043 296 V CA -0.649 61.720 62.300 0.116 0.000 0.925 296 V CB 1.393 33.237 31.823 0.035 0.000 0.985 296 V HN 1.011 nan 8.190 nan 0.000 0.466 297 C N 7.601 126.748 119.300 -0.255 0.000 2.335 297 C HA 0.577 5.038 4.460 0.001 0.000 0.318 297 C C 0.380 175.236 174.990 -0.223 0.000 1.150 297 C CA -0.984 57.701 59.018 -0.555 0.000 1.466 297 C CB -0.415 26.657 27.740 -1.115 0.000 2.024 297 C HN 0.980 nan 8.230 nan 0.000 0.429 298 R N 3.847 124.282 120.500 -0.108 0.000 2.390 298 R HA 0.583 4.924 4.340 0.001 0.000 0.291 298 R C 0.399 176.643 176.300 -0.094 0.000 1.070 298 R CA 0.052 56.119 56.100 -0.055 0.000 1.014 298 R CB 0.817 31.094 30.300 -0.037 0.000 1.007 298 R HN 0.828 nan 8.270 nan 0.000 0.466 299 A N 4.716 127.487 122.820 -0.082 0.000 2.340 299 A HA 0.387 4.708 4.320 0.001 0.000 0.268 299 A C -2.130 175.431 177.584 -0.037 0.000 1.100 299 A CA -1.723 50.263 52.037 -0.086 0.000 0.803 299 A CB 0.142 19.099 19.000 -0.072 0.000 1.043 299 A HN 0.443 nan 8.150 nan 0.000 0.488 300 P HA 0.240 nan 4.420 nan 0.000 0.267 300 P C 0.928 178.230 177.300 0.003 0.000 1.205 300 P CA 1.841 64.935 63.100 -0.009 0.000 0.765 300 P CB 0.649 32.346 31.700 -0.004 0.000 0.828 301 G N 3.640 112.443 108.800 0.005 0.000 2.233 301 G HA2 -0.341 3.619 3.960 0.001 0.000 0.270 301 G HA3 -0.341 3.619 3.960 0.001 0.000 0.270 301 G C 0.552 175.461 174.900 0.015 0.000 1.011 301 G CA 0.261 45.368 45.100 0.011 0.000 0.762 301 G HN 0.637 nan 8.290 nan 0.000 0.511 302 N N -0.969 117.738 118.700 0.011 0.000 2.678 302 N HA -0.187 4.554 4.740 0.001 0.000 0.250 302 N C 0.123 175.651 175.510 0.029 0.000 1.136 302 N CA 1.956 55.017 53.050 0.019 0.000 0.757 302 N CB -0.846 37.654 38.487 0.022 0.000 1.135 302 N HN 0.959 nan 8.380 nan 0.000 0.565 303 E N 0.281 120.500 120.200 0.031 0.000 2.102 303 E HA 0.262 4.613 4.350 0.001 0.000 0.263 303 E C 1.114 177.752 176.600 0.064 0.000 0.894 303 E CA -0.392 56.038 56.400 0.051 0.000 0.746 303 E CB 0.529 30.261 29.700 0.052 0.000 1.129 303 E HN 0.135 nan 8.360 nan 0.000 0.416 304 L N 2.626 123.899 121.223 0.083 0.000 2.189 304 L HA -0.243 4.098 4.340 0.001 0.000 0.214 304 L C 2.369 179.393 176.870 0.256 0.000 1.097 304 L CA 1.493 56.413 54.840 0.133 0.000 0.764 304 L CB -0.437 41.721 42.059 0.165 0.000 0.900 304 L HN 0.527 nan 8.230 nan 0.000 0.436 305 S N -0.902 114.925 115.700 0.213 0.000 2.440 305 S HA -0.253 4.218 4.470 0.001 0.000 0.238 305 S C 1.723 176.469 174.600 0.244 0.000 1.010 305 S CA 1.011 59.363 58.200 0.253 0.000 0.972 305 S CB -0.318 62.972 63.200 0.151 0.000 0.774 305 S HN 0.564 nan 8.310 nan 0.000 0.501 306 Q N 0.022 119.899 119.800 0.128 0.000 2.403 306 Q HA 0.335 4.676 4.340 0.001 0.000 0.203 306 Q C -0.365 175.632 176.000 -0.004 0.000 0.932 306 Q CA -0.206 55.634 55.803 0.061 0.000 0.945 306 Q CB 0.062 28.824 28.738 0.040 0.000 1.045 306 Q HN 0.465 nan 8.270 nan 0.000 0.511 307 L N 2.092 123.313 121.223 -0.003 0.000 2.278 307 L HA 0.170 4.510 4.340 0.001 0.000 0.287 307 L C 0.152 176.947 176.870 -0.124 0.000 1.072 307 L CA 0.006 54.814 54.840 -0.053 0.000 0.819 307 L CB 0.942 42.921 42.059 -0.135 0.000 1.176 307 L HN -0.015 nan 8.230 nan 0.000 0.435 308 T N 1.972 116.453 114.554 -0.122 0.000 2.904 308 T HA 0.523 4.874 4.350 0.001 0.000 0.290 308 T C 1.255 176.007 174.700 0.085 0.000 1.018 308 T CA -0.204 61.815 62.100 -0.136 0.000 1.075 308 T CB 1.396 70.236 68.868 -0.047 0.000 0.986 308 T HN 0.732 nan 8.240 nan 0.000 0.523 309 A N 2.189 125.077 122.820 0.113 0.000 1.972 309 A HA -0.079 4.241 4.320 0.001 0.000 0.219 309 A C 2.286 179.966 177.584 0.161 0.000 1.169 309 A CA 1.687 53.874 52.037 0.249 0.000 0.635 309 A CB -1.243 17.831 19.000 0.123 0.000 0.810 309 A HN 0.891 nan 8.150 nan 0.000 0.446 310 N N 0.143 118.900 118.700 0.094 0.000 2.120 310 N HA -0.076 4.664 4.740 0.001 0.000 0.188 310 N C 1.755 177.302 175.510 0.062 0.000 1.024 310 N CA 1.704 54.797 53.050 0.071 0.000 0.852 310 N CB -0.312 38.205 38.487 0.051 0.000 1.003 310 N HN 0.385 nan 8.380 nan 0.000 0.424 311 A N -0.354 122.492 122.820 0.044 0.000 1.930 311 A HA -0.030 4.291 4.320 0.001 0.000 0.217 311 A C 2.300 179.914 177.584 0.051 0.000 1.175 311 A CA 1.150 53.211 52.037 0.039 0.000 0.627 311 A CB -0.634 18.368 19.000 0.004 0.000 0.815 311 A HN 0.157 nan 8.150 nan 0.000 0.443 312 V N 0.170 120.078 119.914 -0.009 0.000 2.427 312 V HA -0.227 3.893 4.120 0.001 0.000 0.248 312 V C 2.497 178.625 176.094 0.057 0.000 1.051 312 V CA 2.319 64.563 62.300 -0.094 0.000 1.048 312 V CB -0.559 31.093 31.823 -0.285 0.000 0.666 312 V HN 0.690 nan 8.190 nan 0.000 0.456 313 K N -0.022 120.433 120.400 0.091 0.000 2.044 313 K HA -0.139 4.181 4.320 0.001 0.000 0.204 313 K C 2.138 178.782 176.600 0.074 0.000 1.049 313 K CA 1.158 57.503 56.287 0.096 0.000 0.945 313 K CB -0.121 32.442 32.500 0.106 0.000 0.724 313 K HN 0.457 nan 8.250 nan 0.000 0.440 314 Q N -0.590 119.252 119.800 0.070 0.000 2.515 314 Q HA -0.168 4.172 4.340 0.001 0.000 0.215 314 Q C 1.460 177.480 176.000 0.033 0.000 0.983 314 Q CA 1.074 56.900 55.803 0.038 0.000 0.905 314 Q CB -0.032 28.727 28.738 0.035 0.000 0.961 314 Q HN 0.339 nan 8.270 nan 0.000 0.503 315 F N -0.099 119.811 119.950 -0.068 0.000 2.315 315 F HA 0.040 4.568 4.527 0.001 0.000 0.284 315 F C 1.794 177.534 175.800 -0.100 0.000 1.049 315 F CA 0.344 58.293 58.000 -0.085 0.000 1.323 315 F CB 0.142 39.078 39.000 -0.106 0.000 1.113 315 F HN -0.105 nan 8.300 nan 0.000 0.544 316 I N 0.693 121.373 120.570 0.182 0.000 2.248 316 I HA -0.320 3.851 4.170 0.001 0.000 0.248 316 I C 2.051 178.093 176.117 -0.125 0.000 1.107 316 I CA 1.764 63.061 61.300 -0.005 0.000 1.373 316 I CB -0.520 37.414 38.000 -0.110 0.000 1.055 316 I HN 0.291 nan 8.210 nan 0.000 0.418 317 E N 0.617 120.762 120.200 -0.093 0.000 2.072 317 E HA -0.250 4.100 4.350 0.001 0.000 0.191 317 E C 1.859 178.379 176.600 -0.133 0.000 0.985 317 E CA 1.387 57.724 56.400 -0.103 0.000 0.801 317 E CB -0.115 29.548 29.700 -0.062 0.000 0.750 317 E HN 0.615 nan 8.360 nan 0.000 0.452 318 E N 0.219 120.312 120.200 -0.179 0.000 2.489 318 E HA -0.020 4.331 4.350 0.001 0.000 0.193 318 E C 0.824 177.256 176.600 -0.280 0.000 1.057 318 E CA 0.192 56.462 56.400 -0.217 0.000 0.866 318 E CB 0.167 29.725 29.700 -0.236 0.000 0.916 318 E HN 0.027 nan 8.360 nan 0.000 0.500 319 N N 0.705 119.234 118.700 -0.284 0.000 2.351 319 N HA 0.208 4.948 4.740 0.001 0.000 0.254 319 N C -0.595 174.826 175.510 -0.149 0.000 1.241 319 N CA 0.038 52.937 53.050 -0.251 0.000 0.883 319 N CB 1.385 39.688 38.487 -0.306 0.000 1.202 319 N HN 0.204 nan 8.380 nan 0.000 0.512 320 A N 0.000 122.735 122.820 -0.142 0.000 2.254 320 A HA 0.000 4.321 4.320 0.001 0.000 0.244 320 A CA 0.000 51.968 52.037 -0.115 0.000 0.836 320 A CB 0.000 18.930 19.000 -0.116 0.000 0.831 320 A HN 0.000 nan 8.150 nan 0.000 0.486