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 3dmp_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMKQDSRFPN LFILDHPLIQ HKLTHMRDKD TSTRTFRELL REITLLMGYE DATA SEQUENCE ITRNLPITTK RVETPLVEID APVIAGKKLA IVPVLRAGVG MSDGLLELIP DATA SEQUENCE SARVGHIGVY RADDXRPVEY LVRLPDLEDR IFILCDPMVA TGYSAAHAID DATA SEQUENCE VLKRRGVPGE RLMFLALVAA PEGVQVFQDA HPDVKLYVAS LDSHLDDHAY DATA SEQUENCE IVPGLGDAGD RLFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.676 174.600 0.126 0.000 1.055 0 S CA 0.000 58.271 58.200 0.119 0.000 1.107 0 S CB 0.000 63.251 63.200 0.085 0.000 0.593 1 M N 1.920 121.595 119.600 0.125 0.000 2.535 1 M HA 0.700 5.180 4.480 0.000 0.000 0.314 1 M C -1.124 175.272 176.300 0.160 0.000 1.153 1 M CA -0.511 54.892 55.300 0.171 0.000 0.924 1 M CB 2.323 35.055 32.600 0.219 0.000 1.710 1 M HN 0.810 nan 8.290 nan 0.000 0.451 2 K N 1.009 121.510 120.400 0.168 0.000 2.466 2 K HA 0.735 5.055 4.320 0.000 0.000 0.260 2 K C -1.459 175.213 176.600 0.119 0.000 1.011 2 K CA -0.989 55.376 56.287 0.129 0.000 0.871 2 K CB 2.377 34.931 32.500 0.090 0.000 1.404 2 K HN 0.657 nan 8.250 nan 0.000 0.450 3 Q N 0.349 120.191 119.800 0.070 0.000 2.389 3 Q HA 0.209 4.549 4.340 0.000 0.000 0.277 3 Q C -1.741 174.269 176.000 0.016 0.000 1.082 3 Q CA -0.968 54.844 55.803 0.016 0.000 0.810 3 Q CB 2.522 31.247 28.738 -0.021 0.000 1.374 3 Q HN 0.708 nan 8.270 nan 0.000 0.422 4 D N 0.477 120.892 120.400 0.025 0.000 2.198 4 D HA 0.081 4.721 4.640 0.000 0.000 0.245 4 D C 0.880 177.141 176.300 -0.064 0.000 1.079 4 D CA -0.020 53.993 54.000 0.023 0.000 0.854 4 D CB 1.537 42.420 40.800 0.139 0.000 1.148 4 D HN 0.668 nan 8.370 nan 0.000 0.456 5 S N 4.022 119.661 115.700 -0.101 0.000 2.420 5 S HA -0.226 4.244 4.470 0.000 0.000 0.237 5 S C 1.540 175.991 174.600 -0.249 0.000 1.023 5 S CA 0.881 58.998 58.200 -0.138 0.000 0.991 5 S CB -0.135 63.000 63.200 -0.109 0.000 0.792 5 S HN 0.571 nan 8.310 nan 0.000 0.488 6 R N -0.124 120.089 120.500 -0.478 0.000 2.240 6 R HA 0.222 4.562 4.340 0.000 0.000 0.203 6 R C -0.569 175.240 176.300 -0.819 0.000 1.011 6 R CA 0.525 56.130 56.100 -0.825 0.000 1.007 6 R CB -0.005 29.428 30.300 -1.447 0.000 0.911 6 R HN 0.468 nan 8.270 nan 0.000 0.468 7 F N 0.610 120.514 119.950 -0.077 0.000 2.691 7 F HA 0.322 4.849 4.527 0.000 0.000 0.371 7 F C -1.767 173.934 175.800 -0.165 0.000 1.159 7 F CA -2.999 54.941 58.000 -0.101 0.000 1.174 7 F CB 1.608 40.548 39.000 -0.100 0.000 1.419 7 F HN -0.211 nan 8.300 nan 0.000 0.514 8 P HA -0.103 nan 4.420 nan 0.000 0.222 8 P C 0.572 177.753 177.300 -0.197 0.000 1.147 8 P CA 1.233 64.283 63.100 -0.084 0.000 0.790 8 P CB 0.514 32.198 31.700 -0.027 0.000 0.780 9 N N -0.808 117.788 118.700 -0.172 0.000 2.204 9 N HA 0.121 4.861 4.740 0.000 0.000 0.219 9 N C -0.054 175.195 175.510 -0.435 0.000 1.151 9 N CA -0.310 52.589 53.050 -0.252 0.000 0.867 9 N CB 0.166 38.681 38.487 0.046 0.000 1.043 9 N HN 0.138 nan 8.380 nan 0.000 0.516 10 L N 0.864 121.801 121.223 -0.477 0.000 2.326 10 L HA 0.482 4.822 4.340 0.000 0.000 0.278 10 L C -1.207 175.216 176.870 -0.744 0.000 1.092 10 L CA -0.125 54.461 54.840 -0.425 0.000 0.810 10 L CB 0.254 42.201 42.059 -0.188 0.000 1.153 10 L HN -0.147 nan 8.230 nan 0.000 0.439 11 F N 5.603 125.498 119.950 -0.093 0.000 2.518 11 F HA 0.507 5.034 4.527 0.000 0.000 0.323 11 F C -0.289 175.563 175.800 0.086 0.000 1.129 11 F CA -0.547 57.459 58.000 0.010 0.000 0.920 11 F CB 1.300 40.316 39.000 0.026 0.000 1.160 11 F HN 0.193 nan 8.300 nan 0.000 0.440 12 I N 4.852 125.562 120.570 0.233 0.000 2.307 12 I HA 0.270 4.441 4.170 0.000 0.000 0.289 12 I C -0.663 175.570 176.117 0.194 0.000 1.021 12 I CA -0.398 61.006 61.300 0.174 0.000 1.224 12 I CB 0.871 38.938 38.000 0.112 0.000 1.376 12 I HN 0.410 nan 8.210 nan 0.000 0.470 13 L N 6.775 128.113 121.223 0.192 0.000 2.295 13 L HA 0.222 4.562 4.340 0.000 0.000 0.288 13 L C 0.281 177.237 176.870 0.143 0.000 1.079 13 L CA -0.181 54.761 54.840 0.169 0.000 0.830 13 L CB 0.230 42.378 42.059 0.148 0.000 1.200 13 L HN 0.677 nan 8.230 nan 0.000 0.438 14 D N 0.793 121.279 120.400 0.143 0.000 2.623 14 D HA -0.044 4.596 4.640 0.000 0.000 0.252 14 D C 0.628 177.010 176.300 0.136 0.000 1.294 14 D CA -0.472 53.602 54.000 0.124 0.000 0.824 14 D CB -0.031 40.826 40.800 0.096 0.000 1.070 14 D HN 0.363 nan 8.370 nan 0.000 0.487 15 H N 1.977 121.082 119.070 0.059 0.000 3.115 15 H HA -0.013 4.544 4.556 0.000 0.000 0.324 15 H C -1.400 173.956 175.328 0.047 0.000 1.007 15 H CA -0.324 55.753 56.048 0.048 0.000 1.385 15 H CB 1.310 31.099 29.762 0.044 0.000 1.351 15 H HN -0.096 nan 8.280 nan 0.000 0.592 16 P HA -0.191 nan 4.420 nan 0.000 0.216 16 P C 1.790 179.232 177.300 0.235 0.000 1.154 16 P CA 1.365 64.514 63.100 0.081 0.000 0.865 16 P CB 0.169 31.838 31.700 -0.051 0.000 0.789 17 L N -2.085 119.407 121.223 0.448 0.000 2.240 17 L HA -0.059 4.281 4.340 0.000 0.000 0.211 17 L C 2.360 179.322 176.870 0.152 0.000 1.106 17 L CA 0.716 55.693 54.840 0.230 0.000 0.793 17 L CB -0.493 41.635 42.059 0.114 0.000 0.927 17 L HN -0.065 nan 8.230 nan 0.000 0.446 18 I N -0.575 120.082 120.570 0.146 0.000 2.163 18 I HA -0.314 3.856 4.170 0.000 0.000 0.240 18 I C 2.569 178.747 176.117 0.102 0.000 1.081 18 I CA 1.327 62.676 61.300 0.082 0.000 1.353 18 I CB -0.271 37.774 38.000 0.074 0.000 1.054 18 I HN 0.304 nan 8.210 nan 0.000 0.407 19 Q N -0.218 119.660 119.800 0.131 0.000 2.045 19 Q HA -0.335 4.006 4.340 0.000 0.000 0.206 19 Q C 2.189 178.266 176.000 0.127 0.000 0.991 19 Q CA 2.425 58.296 55.803 0.114 0.000 0.851 19 Q CB -0.497 28.309 28.738 0.112 0.000 0.911 19 Q HN 0.571 nan 8.270 nan 0.000 0.418 20 H N 0.683 119.800 119.070 0.080 0.000 2.319 20 H HA -0.114 4.443 4.556 0.000 0.000 0.299 20 H C 1.775 177.172 175.328 0.115 0.000 1.092 20 H CA 1.986 58.092 56.048 0.098 0.000 1.302 20 H CB 0.207 30.008 29.762 0.065 0.000 1.373 20 H HN 0.027 nan 8.280 nan 0.000 0.497 21 K N -0.438 120.044 120.400 0.136 0.000 2.148 21 K HA -0.079 4.241 4.320 0.000 0.000 0.204 21 K C 2.099 178.711 176.600 0.020 0.000 1.050 21 K CA 0.957 57.269 56.287 0.040 0.000 0.942 21 K CB -0.086 32.430 32.500 0.026 0.000 0.724 21 K HN 0.192 nan 8.250 nan 0.000 0.446 22 L N 1.185 122.425 121.223 0.028 0.000 2.046 22 L HA -0.168 4.172 4.340 0.000 0.000 0.208 22 L C 1.936 178.822 176.870 0.027 0.000 1.077 22 L CA 1.943 56.793 54.840 0.017 0.000 0.747 22 L CB -0.816 41.260 42.059 0.027 0.000 0.896 22 L HN 0.086 nan 8.230 nan 0.000 0.432 23 T N -1.344 113.223 114.554 0.021 0.000 2.720 23 T HA -0.239 4.111 4.350 0.000 0.000 0.268 23 T C 1.729 176.410 174.700 -0.032 0.000 1.037 23 T CA 1.943 64.035 62.100 -0.014 0.000 1.144 23 T CB -0.434 68.404 68.868 -0.051 0.000 0.864 23 T HN 0.493 nan 8.240 nan 0.000 0.444 24 H N 0.178 119.176 119.070 -0.119 0.000 2.387 24 H HA 0.136 4.692 4.556 0.000 0.000 0.299 24 H C 2.265 177.603 175.328 0.016 0.000 1.090 24 H CA 1.223 57.228 56.048 -0.072 0.000 1.332 24 H CB -0.250 29.457 29.762 -0.092 0.000 1.386 24 H HN 0.249 nan 8.280 nan 0.000 0.516 25 M N -0.290 119.391 119.600 0.136 0.000 2.117 25 M HA -0.174 4.306 4.480 0.000 0.000 0.262 25 M C 2.116 178.570 176.300 0.256 0.000 1.065 25 M CA 1.464 56.876 55.300 0.188 0.000 1.114 25 M CB -0.010 32.577 32.600 -0.022 0.000 1.361 25 M HN 0.224 nan 8.290 nan 0.000 0.408 26 R N -0.057 120.515 120.500 0.119 0.000 2.105 26 R HA -0.107 4.234 4.340 0.000 0.000 0.239 26 R C 0.763 177.081 176.300 0.030 0.000 1.135 26 R CA 0.648 56.791 56.100 0.072 0.000 0.967 26 R CB -0.642 29.672 30.300 0.022 0.000 0.861 26 R HN 0.371 nan 8.270 nan 0.000 0.442 27 D N 1.768 122.170 120.400 0.004 0.000 2.472 27 D HA -0.077 4.563 4.640 0.000 0.000 0.248 27 D C 0.692 176.977 176.300 -0.025 0.000 1.174 27 D CA 0.362 54.340 54.000 -0.036 0.000 0.883 27 D CB 0.890 41.639 40.800 -0.085 0.000 1.149 27 D HN 0.251 nan 8.370 nan 0.000 0.488 28 K N 2.496 122.865 120.400 -0.053 0.000 2.439 28 K HA -0.047 4.273 4.320 0.000 0.000 0.197 28 K C 0.411 176.970 176.600 -0.069 0.000 1.041 28 K CA 0.667 56.906 56.287 -0.079 0.000 0.970 28 K CB 0.460 32.909 32.500 -0.086 0.000 0.773 28 K HN 0.185 nan 8.250 nan 0.000 0.479 29 D N 1.528 121.900 120.400 -0.047 0.000 2.336 29 D HA 0.016 4.656 4.640 0.000 0.000 0.228 29 D C -0.442 175.851 176.300 -0.011 0.000 1.120 29 D CA 0.367 54.347 54.000 -0.033 0.000 0.839 29 D CB 0.498 41.280 40.800 -0.031 0.000 0.932 29 D HN 0.122 nan 8.370 nan 0.000 0.509 30 T N 1.121 115.677 114.554 0.003 0.000 2.743 30 T HA 0.175 4.525 4.350 0.000 0.000 0.293 30 T C 0.559 175.290 174.700 0.051 0.000 0.945 30 T CA -0.569 61.565 62.100 0.057 0.000 1.030 30 T CB 1.126 70.070 68.868 0.127 0.000 0.912 30 T HN 0.054 nan 8.240 nan 0.000 0.483 31 S N 2.684 118.418 115.700 0.057 0.000 2.558 31 S HA -0.040 4.430 4.470 0.000 0.000 0.291 31 S C 1.775 176.424 174.600 0.081 0.000 1.306 31 S CA -0.066 58.162 58.200 0.048 0.000 1.056 31 S CB 0.364 63.594 63.200 0.050 0.000 0.836 31 S HN 0.872 nan 8.310 nan 0.000 0.504 32 T N -0.136 114.444 114.554 0.043 0.000 2.977 32 T HA -0.161 4.189 4.350 0.000 0.000 0.271 32 T C 1.612 176.391 174.700 0.131 0.000 1.105 32 T CA 0.966 63.110 62.100 0.073 0.000 1.116 32 T CB -0.337 68.535 68.868 0.007 0.000 0.878 32 T HN 0.708 nan 8.240 nan 0.000 0.509 33 R N 1.234 121.792 120.500 0.095 0.000 2.064 33 R HA -0.100 4.240 4.340 0.000 0.000 0.228 33 R C 2.338 178.693 176.300 0.092 0.000 1.144 33 R CA 2.083 58.233 56.100 0.083 0.000 0.932 33 R CB -1.041 29.294 30.300 0.058 0.000 0.833 33 R HN 0.439 nan 8.270 nan 0.000 0.429 34 T N 1.106 115.717 114.554 0.095 0.000 2.788 34 T HA -0.154 4.196 4.350 0.000 0.000 0.268 34 T C 1.448 176.208 174.700 0.099 0.000 1.044 34 T CA 1.394 63.544 62.100 0.083 0.000 1.139 34 T CB -0.427 68.494 68.868 0.088 0.000 0.867 34 T HN 0.258 nan 8.240 nan 0.000 0.454 35 F N 2.241 122.193 119.950 0.003 0.000 2.091 35 F HA -0.150 4.377 4.527 0.000 0.000 0.299 35 F C 2.461 178.253 175.800 -0.013 0.000 1.103 35 F CA 1.366 59.361 58.000 -0.008 0.000 1.228 35 F CB -0.143 38.843 39.000 -0.024 0.000 0.984 35 F HN -0.047 nan 8.300 nan 0.000 0.477 36 R N -0.126 120.436 120.500 0.104 0.000 2.081 36 R HA -0.152 4.188 4.340 0.000 0.000 0.235 36 R C 2.235 178.506 176.300 -0.048 0.000 1.131 36 R CA 1.421 57.533 56.100 0.021 0.000 0.960 36 R CB -0.511 29.840 30.300 0.085 0.000 0.856 36 R HN 0.269 nan 8.270 nan 0.000 0.436 37 E N 0.628 120.813 120.200 -0.026 0.000 2.058 37 E HA -0.174 4.176 4.350 0.000 0.000 0.194 37 E C 1.987 178.538 176.600 -0.082 0.000 0.997 37 E CA 1.020 57.396 56.400 -0.039 0.000 0.801 37 E CB -0.096 29.593 29.700 -0.018 0.000 0.746 37 E HN 0.106 nan 8.360 nan 0.000 0.450 38 L N 1.079 122.231 121.223 -0.118 0.000 2.127 38 L HA -0.150 4.191 4.340 0.000 0.000 0.211 38 L C 2.420 179.176 176.870 -0.190 0.000 1.089 38 L CA 1.124 55.874 54.840 -0.149 0.000 0.757 38 L CB -1.191 40.764 42.059 -0.173 0.000 0.899 38 L HN 0.198 nan 8.230 nan 0.000 0.434 39 L N -0.868 120.201 121.223 -0.258 0.000 1.994 39 L HA -0.266 4.074 4.340 0.000 0.000 0.208 39 L C 2.801 179.594 176.870 -0.128 0.000 1.071 39 L CA 1.459 56.160 54.840 -0.231 0.000 0.745 39 L CB -0.206 41.705 42.059 -0.246 0.000 0.892 39 L HN 0.289 nan 8.230 nan 0.000 0.431 40 R N -0.260 120.182 120.500 -0.096 0.000 2.083 40 R HA -0.214 4.126 4.340 0.000 0.000 0.237 40 R C 2.089 178.348 176.300 -0.069 0.000 1.137 40 R CA 1.901 57.962 56.100 -0.065 0.000 0.951 40 R CB -0.255 30.017 30.300 -0.046 0.000 0.851 40 R HN 0.493 nan 8.270 nan 0.000 0.434 41 E N 0.177 120.331 120.200 -0.077 0.000 2.077 41 E HA -0.171 4.179 4.350 0.000 0.000 0.193 41 E C 2.003 178.556 176.600 -0.078 0.000 0.989 41 E CA 0.928 57.282 56.400 -0.075 0.000 0.800 41 E CB 0.005 29.660 29.700 -0.074 0.000 0.746 41 E HN 0.208 nan 8.360 nan 0.000 0.452 42 I N 1.196 121.718 120.570 -0.079 0.000 2.226 42 I HA -0.212 3.959 4.170 0.000 0.000 0.245 42 I C 2.252 178.334 176.117 -0.058 0.000 1.100 42 I CA 1.471 62.731 61.300 -0.066 0.000 1.374 42 I CB -1.438 36.522 38.000 -0.067 0.000 1.057 42 I HN 0.137 nan 8.210 nan 0.000 0.413 43 T N 1.972 116.489 114.554 -0.063 0.000 2.777 43 T HA -0.097 4.254 4.350 0.000 0.000 0.266 43 T C 2.049 176.717 174.700 -0.053 0.000 1.040 43 T CA 0.652 62.719 62.100 -0.056 0.000 1.141 43 T CB -0.432 68.401 68.868 -0.059 0.000 0.868 43 T HN 0.154 nan 8.240 nan 0.000 0.444 44 L N 1.608 122.799 121.223 -0.054 0.000 1.978 44 L HA -0.113 4.227 4.340 0.000 0.000 0.218 44 L C 2.228 179.077 176.870 -0.034 0.000 1.075 44 L CA 1.920 56.732 54.840 -0.046 0.000 0.767 44 L CB -1.392 40.632 42.059 -0.058 0.000 0.890 44 L HN 0.320 nan 8.230 nan 0.000 0.434 45 L N -0.457 120.729 121.223 -0.062 0.000 2.012 45 L HA -0.288 4.052 4.340 0.000 0.000 0.210 45 L C 2.911 179.775 176.870 -0.010 0.000 1.073 45 L CA 2.071 56.868 54.840 -0.071 0.000 0.748 45 L CB -0.567 41.412 42.059 -0.134 0.000 0.891 45 L HN 0.463 nan 8.230 nan 0.000 0.431 46 M N -1.382 118.200 119.600 -0.029 0.000 2.254 46 M HA 0.039 4.519 4.480 0.000 0.000 0.265 46 M C 2.156 178.403 176.300 -0.089 0.000 1.066 46 M CA 1.859 57.138 55.300 -0.035 0.000 1.123 46 M CB -1.209 31.382 32.600 -0.015 0.000 1.388 46 M HN 0.103 nan 8.290 nan 0.000 0.425 47 G N 0.237 108.992 108.800 -0.075 0.000 2.440 47 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 47 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 47 G C 1.390 176.242 174.900 -0.080 0.000 1.154 47 G CA 1.048 46.086 45.100 -0.102 0.000 0.767 47 G HN 0.627 nan 8.290 nan 0.000 0.552 48 Y N 1.411 121.632 120.300 -0.132 0.000 2.128 48 Y HA -0.142 4.408 4.550 0.000 0.000 0.284 48 Y C 2.824 178.648 175.900 -0.125 0.000 1.154 48 Y CA 2.137 60.166 58.100 -0.118 0.000 1.149 48 Y CB 0.041 38.437 38.460 -0.107 0.000 0.976 48 Y HN 0.168 nan 8.280 nan 0.000 0.505 49 E N 0.337 120.497 120.200 -0.066 0.000 2.118 49 E HA -0.213 4.137 4.350 0.000 0.000 0.195 49 E C 2.250 178.691 176.600 -0.266 0.000 0.992 49 E CA 1.684 57.999 56.400 -0.142 0.000 0.804 49 E CB -0.347 29.319 29.700 -0.057 0.000 0.741 49 E HN 0.628 nan 8.360 nan 0.000 0.458 50 I N 0.888 121.256 120.570 -0.337 0.000 2.546 50 I HA -0.158 4.012 4.170 0.000 0.000 0.255 50 I C 1.837 177.768 176.117 -0.310 0.000 1.163 50 I CA 1.293 62.323 61.300 -0.450 0.000 1.457 50 I CB -0.024 37.615 38.000 -0.602 0.000 1.092 50 I HN 0.041 nan 8.210 nan 0.000 0.434 51 T N -2.713 111.666 114.554 -0.292 0.000 3.163 51 T HA 0.178 4.528 4.350 0.000 0.000 0.252 51 T C 1.586 176.138 174.700 -0.248 0.000 1.056 51 T CA -0.306 61.650 62.100 -0.240 0.000 0.947 51 T CB -0.142 68.602 68.868 -0.207 0.000 1.016 51 T HN 0.176 nan 8.240 nan 0.000 0.554 52 R N 1.785 122.122 120.500 -0.273 0.000 2.139 52 R HA -0.001 4.339 4.340 0.000 0.000 0.243 52 R C 1.231 177.440 176.300 -0.152 0.000 1.145 52 R CA 1.243 57.202 56.100 -0.235 0.000 0.976 52 R CB -0.128 30.055 30.300 -0.196 0.000 0.866 52 R HN 0.413 nan 8.270 nan 0.000 0.449 53 N N 0.197 118.820 118.700 -0.128 0.000 2.214 53 N HA 0.084 4.824 4.740 0.000 0.000 0.214 53 N C -0.302 175.161 175.510 -0.078 0.000 1.132 53 N CA -0.031 52.966 53.050 -0.089 0.000 0.856 53 N CB 0.650 39.094 38.487 -0.071 0.000 1.020 53 N HN 0.122 nan 8.380 nan 0.000 0.509 54 L N 2.624 123.791 121.223 -0.093 0.000 2.601 54 L HA 0.046 4.386 4.340 0.000 0.000 0.277 54 L C -1.744 175.090 176.870 -0.060 0.000 1.219 54 L CA -0.869 53.925 54.840 -0.077 0.000 0.915 54 L CB -0.230 41.777 42.059 -0.086 0.000 1.160 54 L HN -0.203 nan 8.230 nan 0.000 0.494 55 P HA 0.060 nan 4.420 nan 0.000 0.266 55 P C -0.649 176.629 177.300 -0.037 0.000 1.195 55 P CA 0.156 63.234 63.100 -0.038 0.000 0.768 55 P CB 0.325 32.006 31.700 -0.032 0.000 0.838 56 I N -0.319 120.232 120.570 -0.032 0.000 2.406 56 I HA 0.546 4.716 4.170 0.000 0.000 0.290 56 I C 0.270 176.374 176.117 -0.022 0.000 0.999 56 I CA -0.651 60.632 61.300 -0.028 0.000 1.124 56 I CB 1.980 39.964 38.000 -0.027 0.000 1.289 56 I HN 0.272 nan 8.210 nan 0.000 0.441 57 T N 1.704 116.245 114.554 -0.021 0.000 2.780 57 T HA 0.739 5.089 4.350 0.000 0.000 0.263 57 T C 0.260 174.950 174.700 -0.015 0.000 0.993 57 T CA -0.366 61.724 62.100 -0.017 0.000 1.010 57 T CB 1.550 70.408 68.868 -0.016 0.000 1.642 57 T HN 0.807 nan 8.240 nan 0.000 0.587 58 T N -1.699 112.847 114.554 -0.013 0.000 2.916 58 T HA 0.695 5.045 4.350 0.000 0.000 0.305 58 T C -1.265 173.428 174.700 -0.011 0.000 1.119 58 T CA -1.012 61.081 62.100 -0.012 0.000 1.008 58 T CB 1.906 70.768 68.868 -0.010 0.000 1.129 58 T HN 0.671 nan 8.240 nan 0.000 0.480 59 K N 0.988 121.381 120.400 -0.011 0.000 2.208 59 K HA 0.542 4.862 4.320 0.000 0.000 0.247 59 K C 0.005 176.600 176.600 -0.008 0.000 0.953 59 K CA -1.038 55.243 56.287 -0.010 0.000 0.837 59 K CB 1.653 34.147 32.500 -0.010 0.000 1.131 59 K HN 0.456 nan 8.250 nan 0.000 0.431 60 R N 1.271 121.767 120.500 -0.007 0.000 2.442 60 R HA 0.261 4.602 4.340 0.000 0.000 0.291 60 R C -0.685 175.612 176.300 -0.006 0.000 1.069 60 R CA -0.218 55.878 56.100 -0.006 0.000 1.022 60 R CB 0.610 30.906 30.300 -0.006 0.000 0.976 60 R HN 0.206 nan 8.270 nan 0.000 0.443 61 V N 2.843 122.754 119.914 -0.006 0.000 2.808 61 V HA 0.146 4.266 4.120 0.000 0.000 0.308 61 V C -0.618 175.473 176.094 -0.005 0.000 1.099 61 V CA -0.819 61.478 62.300 -0.006 0.000 0.920 61 V CB 2.497 34.316 31.823 -0.007 0.000 1.014 61 V HN 0.727 nan 8.190 nan 0.000 0.425 62 E N 2.467 122.664 120.200 -0.005 0.000 2.081 62 E HA 0.396 4.746 4.350 0.000 0.000 0.281 62 E C 0.137 176.735 176.600 -0.005 0.000 0.986 62 E CA -0.234 56.163 56.400 -0.005 0.000 0.796 62 E CB 1.397 31.094 29.700 -0.004 0.000 1.085 62 E HN 0.848 nan 8.360 nan 0.000 0.398 63 T N 0.486 115.037 114.554 -0.005 0.000 2.766 63 T HA 0.137 4.488 4.350 0.000 0.000 0.295 63 T C -1.548 173.150 174.700 -0.004 0.000 1.024 63 T CA -1.437 60.661 62.100 -0.004 0.000 1.018 63 T CB 0.807 69.672 68.868 -0.004 0.000 1.002 63 T HN 0.122 nan 8.240 nan 0.000 0.532 64 P HA -0.024 nan 4.420 nan 0.000 0.221 64 P C 1.225 178.523 177.300 -0.003 0.000 1.145 64 P CA 0.548 63.645 63.100 -0.004 0.000 0.795 64 P CB 0.027 31.725 31.700 -0.004 0.000 0.775 65 L N -2.352 118.868 121.223 -0.004 0.000 2.221 65 L HA 0.170 4.510 4.340 0.000 0.000 0.202 65 L C 0.976 177.844 176.870 -0.003 0.000 1.074 65 L CA 0.737 55.575 54.840 -0.003 0.000 0.795 65 L CB -0.601 41.456 42.059 -0.003 0.000 0.960 65 L HN -0.187 nan 8.230 nan 0.000 0.458 66 V N -0.950 118.962 119.914 -0.003 0.000 3.147 66 V HA 0.233 4.354 4.120 0.000 0.000 0.299 66 V C -0.722 175.370 176.094 -0.004 0.000 1.302 66 V CA -1.190 61.108 62.300 -0.003 0.000 1.015 66 V CB 3.281 35.102 31.823 -0.003 0.000 1.086 66 V HN 0.132 nan 8.190 nan 0.000 0.437 67 E N 3.250 123.448 120.200 -0.004 0.000 2.249 67 E HA 0.753 5.103 4.350 0.000 0.000 0.280 67 E C -1.079 175.519 176.600 -0.004 0.000 1.016 67 E CA -0.416 55.982 56.400 -0.004 0.000 0.830 67 E CB 1.410 31.108 29.700 -0.004 0.000 1.081 67 E HN 0.622 nan 8.360 nan 0.000 0.395 68 I N -0.343 120.224 120.570 -0.005 0.000 3.095 68 I HA 0.465 4.636 4.170 0.000 0.000 0.310 68 I C -1.117 174.996 176.117 -0.005 0.000 1.196 68 I CA -1.220 60.077 61.300 -0.005 0.000 0.985 68 I CB 2.177 40.174 38.000 -0.005 0.000 1.250 68 I HN 0.201 nan 8.210 nan 0.000 0.446 69 D N 3.366 123.762 120.400 -0.006 0.000 2.441 69 D HA 0.550 5.190 4.640 0.000 0.000 0.221 69 D C -0.216 176.080 176.300 -0.007 0.000 1.156 69 D CA 0.244 54.241 54.000 -0.006 0.000 0.896 69 D CB 1.530 42.326 40.800 -0.006 0.000 1.028 69 D HN 0.739 nan 8.370 nan 0.000 0.509 70 A N 3.940 126.755 122.820 -0.008 0.000 2.305 70 A HA 0.591 4.911 4.320 0.000 0.000 0.322 70 A C -2.361 175.217 177.584 -0.010 0.000 1.187 70 A CA -1.465 50.567 52.037 -0.008 0.000 0.825 70 A CB 0.808 19.803 19.000 -0.007 0.000 1.164 70 A HN 0.239 nan 8.150 nan 0.000 0.498 71 P HA 0.280 nan 4.420 nan 0.000 0.267 71 P C -0.285 177.007 177.300 -0.014 0.000 1.209 71 P CA 0.325 63.418 63.100 -0.012 0.000 0.763 71 P CB 0.753 32.446 31.700 -0.012 0.000 0.816 72 V N 1.673 121.577 119.914 -0.017 0.000 3.160 72 V HA 0.622 4.743 4.120 0.000 0.000 0.310 72 V C -0.349 175.730 176.094 -0.025 0.000 1.181 72 V CA -1.255 61.033 62.300 -0.019 0.000 1.047 72 V CB 1.991 33.803 31.823 -0.018 0.000 1.068 72 V HN 0.276 nan 8.190 nan 0.000 0.441 73 I N 0.968 121.521 120.570 -0.028 0.000 2.648 73 I HA 0.723 4.893 4.170 0.000 0.000 0.304 73 I C 0.733 176.829 176.117 -0.036 0.000 1.009 73 I CA -0.768 60.510 61.300 -0.035 0.000 1.114 73 I CB 2.067 40.042 38.000 -0.042 0.000 1.293 73 I HN 0.936 nan 8.210 nan 0.000 0.449 74 A N 4.325 127.121 122.820 -0.040 0.000 3.037 74 A HA 0.353 4.673 4.320 0.000 0.000 0.272 74 A C 1.362 178.915 177.584 -0.052 0.000 1.723 74 A CA 0.187 52.199 52.037 -0.042 0.000 1.413 74 A CB -0.980 17.996 19.000 -0.040 0.000 1.112 74 A HN 1.032 nan 8.150 nan 0.000 0.606 75 G N 1.137 109.907 108.800 -0.050 0.000 2.469 75 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 75 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 75 G C 1.436 176.294 174.900 -0.071 0.000 1.150 75 G CA 1.051 46.116 45.100 -0.059 0.000 0.763 75 G HN 0.667 nan 8.290 nan 0.000 0.561 76 K N 0.324 120.687 120.400 -0.062 0.000 2.442 76 K HA -0.016 4.304 4.320 0.000 0.000 0.198 76 K C 1.880 178.426 176.600 -0.091 0.000 1.044 76 K CA 0.599 56.845 56.287 -0.069 0.000 0.948 76 K CB -0.000 32.470 32.500 -0.050 0.000 0.762 76 K HN 0.261 nan 8.250 nan 0.000 0.472 77 K N 0.425 120.770 120.400 -0.093 0.000 2.505 77 K HA 0.042 4.362 4.320 0.000 0.000 0.192 77 K C -0.479 176.020 176.600 -0.168 0.000 1.025 77 K CA 0.170 56.390 56.287 -0.111 0.000 1.086 77 K CB 0.202 32.654 32.500 -0.080 0.000 0.840 77 K HN -0.065 nan 8.250 nan 0.000 0.514 78 L N 0.232 121.345 121.223 -0.183 0.000 2.365 78 L HA 0.430 4.770 4.340 0.000 0.000 0.273 78 L C -0.845 175.855 176.870 -0.283 0.000 1.000 78 L CA -0.679 54.024 54.840 -0.228 0.000 0.819 78 L CB 1.883 43.850 42.059 -0.153 0.000 1.284 78 L HN -0.109 nan 8.230 nan 0.000 0.418 79 A N 4.227 126.802 122.820 -0.408 0.000 2.318 79 A HA 0.780 5.101 4.320 0.000 0.000 0.317 79 A C -0.893 176.586 177.584 -0.174 0.000 1.159 79 A CA -0.490 51.348 52.037 -0.332 0.000 0.799 79 A CB 0.575 19.263 19.000 -0.521 0.000 1.194 79 A HN 0.444 nan 8.150 nan 0.000 0.479 80 I N 3.200 123.696 120.570 -0.124 0.000 2.325 80 I HA 0.283 4.453 4.170 0.000 0.000 0.291 80 I C -0.256 175.802 176.117 -0.099 0.000 1.019 80 I CA -0.603 60.638 61.300 -0.098 0.000 1.302 80 I CB 0.885 38.826 38.000 -0.100 0.000 1.401 80 I HN 0.261 nan 8.210 nan 0.000 0.485 81 V N 8.905 128.778 119.914 -0.068 0.000 2.289 81 V HA 0.263 4.383 4.120 0.000 0.000 0.272 81 V C -2.149 173.887 176.094 -0.096 0.000 1.026 81 V CA -1.554 60.701 62.300 -0.075 0.000 0.807 81 V CB 1.304 33.146 31.823 0.033 0.000 1.044 81 V HN 0.575 nan 8.190 nan 0.000 0.443 82 P HA 0.095 nan 4.420 nan 0.000 0.268 82 P C -0.291 177.020 177.300 0.018 0.000 1.205 82 P CA 0.193 63.269 63.100 -0.040 0.000 0.771 82 P CB 1.339 33.051 31.700 0.020 0.000 0.858 83 V N 5.127 125.057 119.914 0.027 0.000 2.385 83 V HA 0.115 4.235 4.120 0.000 0.000 0.269 83 V C 0.989 177.164 176.094 0.135 0.000 1.043 83 V CA -0.431 61.921 62.300 0.087 0.000 0.906 83 V CB 0.199 32.101 31.823 0.131 0.000 0.995 83 V HN 0.387 nan 8.190 nan 0.000 0.467 84 L N 5.851 127.163 121.223 0.149 0.000 2.467 84 L HA 0.289 4.630 4.340 0.000 0.000 0.270 84 L C 1.707 178.751 176.870 0.289 0.000 1.205 84 L CA -0.123 54.847 54.840 0.217 0.000 0.828 84 L CB 0.449 42.639 42.059 0.219 0.000 1.101 84 L HN 0.722 nan 8.230 nan 0.000 0.479 85 R N 1.827 122.521 120.500 0.324 0.000 2.173 85 R HA 0.098 4.439 4.340 0.000 0.000 0.208 85 R C 1.714 178.218 176.300 0.340 0.000 1.035 85 R CA 0.811 57.093 56.100 0.302 0.000 1.004 85 R CB -0.262 30.191 30.300 0.255 0.000 0.917 85 R HN 0.714 nan 8.270 nan 0.000 0.462 86 A N 1.713 124.724 122.820 0.319 0.000 2.066 86 A HA 0.049 4.370 4.320 0.000 0.000 0.218 86 A C 2.285 179.963 177.584 0.155 0.000 1.157 86 A CA 1.120 53.304 52.037 0.244 0.000 0.670 86 A CB -0.753 18.342 19.000 0.160 0.000 0.804 86 A HN 0.464 nan 8.150 nan 0.000 0.453 87 G N -0.649 108.233 108.800 0.137 0.000 2.509 87 G HA2 0.005 3.965 3.960 0.000 0.000 0.218 87 G HA3 0.005 3.965 3.960 0.000 0.000 0.218 87 G C 1.355 176.298 174.900 0.071 0.000 1.124 87 G CA 0.926 46.068 45.100 0.070 0.000 0.776 87 G HN 0.270 nan 8.290 nan 0.000 0.547 88 V N 1.619 121.610 119.914 0.127 0.000 2.282 88 V HA -0.162 3.958 4.120 0.000 0.000 0.249 88 V C 3.132 179.277 176.094 0.085 0.000 1.057 88 V CA 2.222 64.597 62.300 0.126 0.000 1.032 88 V CB -0.989 30.936 31.823 0.170 0.000 0.645 88 V HN 0.427 nan 8.190 nan 0.000 0.447 89 G N -0.986 107.864 108.800 0.084 0.000 2.450 89 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 89 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 89 G C 1.559 176.459 174.900 -0.001 0.000 1.130 89 G CA 1.126 46.250 45.100 0.040 0.000 0.760 89 G HN 0.475 nan 8.290 nan 0.000 0.557 90 M N 1.406 121.001 119.600 -0.009 0.000 2.200 90 M HA -0.034 4.447 4.480 0.000 0.000 0.265 90 M C 2.980 179.257 176.300 -0.038 0.000 1.066 90 M CA 1.555 56.834 55.300 -0.036 0.000 1.127 90 M CB -0.205 32.365 32.600 -0.049 0.000 1.379 90 M HN 0.378 nan 8.290 nan 0.000 0.420 91 S N -0.019 115.665 115.700 -0.026 0.000 2.402 91 S HA -0.144 4.327 4.470 0.000 0.000 0.229 91 S C 1.398 175.984 174.600 -0.024 0.000 1.021 91 S CA 1.171 59.350 58.200 -0.036 0.000 0.974 91 S CB -0.545 62.633 63.200 -0.037 0.000 0.800 91 S HN 0.325 nan 8.310 nan 0.000 0.484 92 D N 2.430 122.827 120.400 -0.004 0.000 2.157 92 D HA -0.102 4.538 4.640 0.000 0.000 0.191 92 D C 2.089 178.378 176.300 -0.018 0.000 1.004 92 D CA 1.740 55.738 54.000 -0.002 0.000 0.854 92 D CB -1.053 39.752 40.800 0.008 0.000 0.936 92 D HN 0.591 nan 8.370 nan 0.000 0.446 93 G N 0.135 108.918 108.800 -0.028 0.000 2.403 93 G HA2 -0.112 3.848 3.960 0.000 0.000 0.216 93 G HA3 -0.112 3.848 3.960 0.000 0.000 0.216 93 G C 1.837 176.713 174.900 -0.039 0.000 1.154 93 G CA 0.070 45.148 45.100 -0.037 0.000 0.784 93 G HN 0.244 nan 8.290 nan 0.000 0.538 94 L N -0.294 120.903 121.223 -0.044 0.000 2.056 94 L HA 0.004 4.344 4.340 0.000 0.000 0.207 94 L C 2.681 179.524 176.870 -0.045 0.000 1.078 94 L CA 0.267 55.077 54.840 -0.050 0.000 0.749 94 L CB -0.370 41.651 42.059 -0.064 0.000 0.901 94 L HN 0.127 nan 8.230 nan 0.000 0.433 95 L N -0.029 121.170 121.223 -0.040 0.000 2.141 95 L HA -0.167 4.174 4.340 0.000 0.000 0.209 95 L C 2.422 179.276 176.870 -0.026 0.000 1.094 95 L CA 1.549 56.369 54.840 -0.033 0.000 0.763 95 L CB -0.770 41.275 42.059 -0.025 0.000 0.908 95 L HN 0.248 nan 8.230 nan 0.000 0.437 96 E N -1.044 119.141 120.200 -0.025 0.000 2.106 96 E HA -0.235 4.116 4.350 0.000 0.000 0.192 96 E C 2.123 178.708 176.600 -0.024 0.000 0.984 96 E CA 0.951 57.337 56.400 -0.023 0.000 0.806 96 E CB -0.007 29.677 29.700 -0.026 0.000 0.750 96 E HN 0.304 nan 8.360 nan 0.000 0.458 97 L N 0.249 121.458 121.223 -0.025 0.000 2.095 97 L HA 0.089 4.429 4.340 0.000 0.000 0.204 97 L C 0.629 177.488 176.870 -0.018 0.000 1.080 97 L CA 1.310 56.141 54.840 -0.015 0.000 0.759 97 L CB 0.374 42.429 42.059 -0.008 0.000 0.914 97 L HN -0.015 nan 8.230 nan 0.000 0.439 98 I N 0.265 120.817 120.570 -0.030 0.000 2.621 98 I HA 0.233 4.403 4.170 0.000 0.000 0.276 98 I C -1.824 174.270 176.117 -0.038 0.000 1.118 98 I CA -1.318 59.960 61.300 -0.037 0.000 1.159 98 I CB 0.947 38.916 38.000 -0.051 0.000 1.357 98 I HN -0.015 nan 8.210 nan 0.000 0.513 99 P HA -0.111 nan 4.420 nan 0.000 0.223 99 P C 1.416 178.699 177.300 -0.029 0.000 1.151 99 P CA 0.965 64.049 63.100 -0.026 0.000 0.787 99 P CB 0.196 31.885 31.700 -0.020 0.000 0.788 100 S N -1.833 113.847 115.700 -0.033 0.000 2.593 100 S HA 0.330 4.800 4.470 0.000 0.000 0.217 100 S C 1.014 175.586 174.600 -0.047 0.000 0.966 100 S CA -0.318 57.861 58.200 -0.035 0.000 0.914 100 S CB -0.813 62.367 63.200 -0.033 0.000 0.776 100 S HN 0.084 nan 8.310 nan 0.000 0.523 101 A N 2.500 125.286 122.820 -0.056 0.000 2.386 101 A HA 0.553 4.874 4.320 0.000 0.000 0.248 101 A C 0.467 178.007 177.584 -0.074 0.000 1.082 101 A CA -0.605 51.386 52.037 -0.078 0.000 0.789 101 A CB 0.307 19.253 19.000 -0.089 0.000 1.025 101 A HN 0.354 nan 8.150 nan 0.000 0.490 102 R N 0.180 120.623 120.500 -0.095 0.000 2.539 102 R HA 0.407 4.747 4.340 0.000 0.000 0.275 102 R C -0.733 175.515 176.300 -0.088 0.000 1.077 102 R CA -0.414 55.639 56.100 -0.080 0.000 1.097 102 R CB 0.451 30.698 30.300 -0.089 0.000 1.018 102 R HN 0.395 nan 8.270 nan 0.000 0.483 103 V N 1.594 121.467 119.914 -0.068 0.000 2.409 103 V HA 0.585 4.706 4.120 0.000 0.000 0.291 103 V C 0.737 176.749 176.094 -0.138 0.000 1.020 103 V CA -0.785 61.439 62.300 -0.126 0.000 0.848 103 V CB 1.664 33.419 31.823 -0.113 0.000 0.990 103 V HN 0.884 nan 8.190 nan 0.000 0.430 104 G N 2.538 111.225 108.800 -0.189 0.000 2.597 104 G HA2 0.777 4.737 3.960 0.000 0.000 0.317 104 G HA3 0.777 4.737 3.960 0.000 0.000 0.317 104 G C -1.511 173.160 174.900 -0.383 0.000 1.230 104 G CA -0.598 44.431 45.100 -0.119 0.000 0.996 104 G HN 0.744 nan 8.290 nan 0.000 0.490 105 H N -1.413 117.681 119.070 0.039 0.000 2.865 105 H HA 0.514 5.070 4.556 0.000 0.000 0.362 105 H C -0.790 174.534 175.328 -0.006 0.000 1.114 105 H CA -0.442 55.618 56.048 0.020 0.000 1.208 105 H CB 2.305 32.080 29.762 0.020 0.000 1.727 105 H HN 0.321 nan 8.280 nan 0.000 0.534 106 I N 2.001 122.626 120.570 0.090 0.000 2.439 106 I HA 0.345 4.515 4.170 0.000 0.000 0.285 106 I C 0.337 176.406 176.117 -0.080 0.000 1.021 106 I CA -0.649 60.652 61.300 0.002 0.000 1.091 106 I CB 1.911 39.922 38.000 0.019 0.000 1.242 106 I HN 0.793 nan 8.210 nan 0.000 0.439 107 G N 6.422 115.031 108.800 -0.318 0.000 2.391 107 G HA2 0.485 4.446 3.960 0.000 0.000 0.305 107 G HA3 0.485 4.446 3.960 0.000 0.000 0.305 107 G C -0.512 173.888 174.900 -0.834 0.000 1.072 107 G CA -0.125 44.446 45.100 -0.881 0.000 1.016 107 G HN 0.338 nan 8.290 nan 0.000 0.418 108 V N 3.432 123.237 119.914 -0.182 0.000 2.487 108 V HA 0.376 4.497 4.120 0.000 0.000 0.298 108 V C -0.981 175.375 176.094 0.437 0.000 1.028 108 V CA -0.986 61.397 62.300 0.139 0.000 0.860 108 V CB 1.482 33.395 31.823 0.150 0.000 0.991 108 V HN 0.688 nan 8.190 nan 0.000 0.427 109 Y N 5.947 126.480 120.300 0.387 0.000 2.352 109 Y HA 0.698 5.248 4.550 0.000 0.000 0.339 109 Y C 0.253 176.235 175.900 0.137 0.000 0.992 109 Y CA -0.970 57.294 58.100 0.275 0.000 1.100 109 Y CB 1.236 39.818 38.460 0.203 0.000 1.192 109 Y HN 0.727 nan 8.280 nan 0.000 0.458 110 R N 4.760 124.970 120.500 -0.484 0.000 2.393 110 R HA 0.907 5.247 4.340 0.000 0.000 0.315 110 R C -1.428 174.502 176.300 -0.616 0.000 0.952 110 R CA -0.832 55.037 56.100 -0.384 0.000 0.842 110 R CB 1.459 31.650 30.300 -0.183 0.000 1.163 110 R HN 0.655 nan 8.270 nan 0.000 0.450 111 A N 1.984 124.597 122.820 -0.347 0.000 2.281 111 A HA 0.283 4.603 4.320 0.000 0.000 0.329 111 A C 0.037 177.552 177.584 -0.115 0.000 1.122 111 A CA -0.785 51.140 52.037 -0.186 0.000 0.850 111 A CB 0.992 20.033 19.000 0.068 0.000 1.207 111 A HN 0.813 nan 8.150 nan 0.000 0.495 112 D N 0.007 120.364 120.400 -0.072 0.000 2.144 112 D HA -0.011 4.630 4.640 0.000 0.000 0.199 112 D C 0.430 176.704 176.300 -0.043 0.000 0.984 112 D CA 1.814 55.780 54.000 -0.056 0.000 0.834 112 D CB -0.255 40.528 40.800 -0.028 0.000 0.955 112 D HN 0.705 nan 8.370 nan 0.000 0.465 116 P HA 0.174 nan 4.420 nan 0.000 0.271 116 P C -0.574 176.725 177.300 -0.002 0.000 1.218 116 P CA -0.350 62.675 63.100 -0.125 0.000 0.780 116 P CB 1.107 32.665 31.700 -0.236 0.000 0.901 117 V N 2.602 122.620 119.914 0.172 0.000 2.495 117 V HA 0.193 4.314 4.120 0.000 0.000 0.298 117 V C 0.451 176.717 176.094 0.287 0.000 1.031 117 V CA -0.660 61.786 62.300 0.244 0.000 0.871 117 V CB 1.471 33.460 31.823 0.276 0.000 0.988 117 V HN 0.624 nan 8.190 nan 0.000 0.432 118 E N 4.087 124.423 120.200 0.228 0.000 2.105 118 E HA 0.162 4.512 4.350 0.000 0.000 0.285 118 E C -0.329 176.355 176.600 0.141 0.000 1.055 118 E CA -0.279 56.200 56.400 0.132 0.000 0.843 118 E CB 0.545 30.307 29.700 0.104 0.000 1.067 118 E HN 0.798 nan 8.360 nan 0.000 0.398 119 Y N 3.578 123.937 120.300 0.098 0.000 2.500 119 Y HA 0.437 4.987 4.550 0.000 0.000 0.246 119 Y C -0.824 175.109 175.900 0.054 0.000 1.146 119 Y CA -0.801 57.336 58.100 0.063 0.000 1.230 119 Y CB 0.686 39.173 38.460 0.046 0.000 1.214 119 Y HN 0.333 nan 8.280 nan 0.000 0.526 120 L N 0.954 122.032 121.223 -0.242 0.000 2.666 120 L HA 0.693 5.033 4.340 0.000 0.000 0.259 120 L C -2.043 174.767 176.870 -0.100 0.000 0.919 120 L CA -0.708 54.062 54.840 -0.118 0.000 0.927 120 L CB 2.348 44.351 42.059 -0.094 0.000 1.423 120 L HN -0.114 nan 8.230 nan 0.000 0.426 121 V N 4.556 124.456 119.914 -0.023 0.000 2.569 121 V HA 0.678 4.799 4.120 0.000 0.000 0.301 121 V C -0.692 175.420 176.094 0.030 0.000 1.044 121 V CA -0.510 61.789 62.300 -0.001 0.000 0.874 121 V CB 1.927 33.745 31.823 -0.009 0.000 1.002 121 V HN 0.702 nan 8.190 nan 0.000 0.424 122 R N 4.361 124.900 120.500 0.064 0.000 2.575 122 R HA 0.733 5.073 4.340 0.000 0.000 0.292 122 R C -1.670 174.692 176.300 0.102 0.000 1.246 122 R CA -0.140 56.014 56.100 0.090 0.000 0.973 122 R CB 1.160 31.536 30.300 0.126 0.000 1.187 122 R HN 0.697 nan 8.270 nan 0.000 0.478 123 L N 4.302 125.573 121.223 0.080 0.000 2.354 123 L HA 0.713 5.054 4.340 0.000 0.000 0.269 123 L C -1.607 175.335 176.870 0.121 0.000 1.005 123 L CA -1.947 52.958 54.840 0.108 0.000 0.819 123 L CB 1.825 43.927 42.059 0.073 0.000 1.311 123 L HN 0.511 nan 8.230 nan 0.000 0.423 124 P HA 0.091 nan 4.420 nan 0.000 0.277 124 P C -1.014 176.381 177.300 0.159 0.000 1.276 124 P CA -0.530 62.645 63.100 0.125 0.000 0.788 124 P CB 0.409 32.158 31.700 0.081 0.000 1.114 125 D N -0.661 119.803 120.400 0.106 0.000 2.658 125 D HA -0.063 4.577 4.640 0.000 0.000 0.230 125 D C 1.192 177.607 176.300 0.192 0.000 1.118 125 D CA 0.455 54.519 54.000 0.106 0.000 0.848 125 D CB 0.124 40.959 40.800 0.060 0.000 1.160 125 D HN 0.221 nan 8.370 nan 0.000 0.497 126 L N 1.942 123.282 121.223 0.194 0.000 2.313 126 L HA 0.012 4.352 4.340 0.000 0.000 0.214 126 L C 1.013 178.019 176.870 0.227 0.000 1.119 126 L CA 0.398 55.411 54.840 0.288 0.000 0.809 126 L CB -0.259 41.870 42.059 0.117 0.000 0.933 126 L HN 0.401 nan 8.230 nan 0.000 0.449 127 E N 1.219 121.492 120.200 0.121 0.000 2.406 127 E HA -0.073 4.278 4.350 0.000 0.000 0.258 127 E C -0.123 176.513 176.600 0.060 0.000 1.043 127 E CA 0.287 56.733 56.400 0.078 0.000 0.929 127 E CB 0.032 29.761 29.700 0.047 0.000 0.969 127 E HN 0.145 nan 8.360 nan 0.000 0.462 128 D N 2.469 122.906 120.400 0.061 0.000 2.746 128 D HA -0.201 4.439 4.640 0.000 0.000 0.236 128 D C -1.053 175.246 176.300 -0.001 0.000 1.129 128 D CA 0.767 54.785 54.000 0.030 0.000 0.691 128 D CB -0.325 40.482 40.800 0.012 0.000 1.077 128 D HN 0.406 nan 8.370 nan 0.000 0.432 129 R N 0.083 120.590 120.500 0.012 0.000 2.686 129 R HA 0.646 4.986 4.340 0.000 0.000 0.283 129 R C -0.360 175.869 176.300 -0.120 0.000 0.978 129 R CA -1.014 54.997 56.100 -0.148 0.000 0.897 129 R CB 1.459 31.534 30.300 -0.375 0.000 1.192 129 R HN 0.106 nan 8.270 nan 0.000 0.457 130 I N 2.859 123.310 120.570 -0.197 0.000 2.353 130 I HA 0.290 4.460 4.170 0.000 0.000 0.293 130 I C -0.679 175.300 176.117 -0.229 0.000 0.992 130 I CA -0.284 60.972 61.300 -0.073 0.000 1.268 130 I CB 0.795 38.770 38.000 -0.041 0.000 1.387 130 I HN 0.341 nan 8.210 nan 0.000 0.478 131 F N 6.550 126.501 119.950 0.003 0.000 2.458 131 F HA 0.524 5.051 4.527 0.001 0.000 0.336 131 F C 0.103 175.902 175.800 -0.002 0.000 1.114 131 F CA -0.556 57.439 58.000 -0.007 0.000 0.987 131 F CB 1.288 40.286 39.000 -0.004 0.000 1.130 131 F HN 0.154 nan 8.300 nan 0.000 0.458 132 I N 5.436 126.065 120.570 0.098 0.000 2.390 132 I HA 0.262 4.432 4.170 0.000 0.000 0.283 132 I C -0.975 175.116 176.117 -0.042 0.000 1.016 132 I CA -0.604 60.711 61.300 0.026 0.000 1.151 132 I CB 1.013 38.993 38.000 -0.033 0.000 1.293 132 I HN 0.334 nan 8.210 nan 0.000 0.458 133 L N 5.897 127.055 121.223 -0.108 0.000 2.399 133 L HA 0.494 4.835 4.340 0.000 0.000 0.265 133 L C -0.392 176.100 176.870 -0.630 0.000 1.089 133 L CA -0.009 54.644 54.840 -0.312 0.000 0.802 133 L CB 1.435 43.334 42.059 -0.266 0.000 1.180 133 L HN 0.571 nan 8.230 nan 0.000 0.454 134 C N 0.927 119.892 119.300 -0.559 0.000 2.535 134 C HA 0.710 5.170 4.460 0.000 0.000 0.319 134 C C -1.092 173.724 174.990 -0.291 0.000 1.171 134 C CA -0.681 58.081 59.018 -0.426 0.000 1.394 134 C CB 1.345 28.971 27.740 -0.189 0.000 1.990 134 C HN 0.762 nan 8.230 nan 0.000 0.466 135 D N 2.270 122.565 120.400 -0.176 0.000 2.795 135 D HA 0.298 4.938 4.640 0.000 0.000 0.206 135 D C -2.147 174.217 176.300 0.106 0.000 1.278 135 D CA -0.897 53.144 54.000 0.069 0.000 0.839 135 D CB 2.262 43.231 40.800 0.282 0.000 1.700 135 D HN 0.071 nan 8.370 nan 0.000 0.549 136 P HA 0.004 nan 4.420 nan 0.000 0.221 136 P C 0.084 177.435 177.300 0.085 0.000 1.145 136 P CA 0.880 64.018 63.100 0.063 0.000 0.795 136 P CB 0.242 31.974 31.700 0.054 0.000 0.775 137 M N -1.065 118.600 119.600 0.109 0.000 2.151 137 M HA 0.219 4.699 4.480 0.000 0.000 0.290 137 M C -1.296 175.038 176.300 0.057 0.000 0.965 137 M CA -0.413 54.935 55.300 0.079 0.000 0.930 137 M CB 2.287 34.936 32.600 0.083 0.000 1.560 137 M HN -0.476 nan 8.290 nan 0.000 0.438 138 V N 4.751 124.663 119.914 -0.003 0.000 2.192 138 V HA 0.483 4.603 4.120 0.000 0.000 0.264 138 V C 0.752 176.799 176.094 -0.080 0.000 1.155 138 V CA 0.105 62.353 62.300 -0.087 0.000 1.005 138 V CB -0.232 31.462 31.823 -0.216 0.000 1.201 138 V HN 1.050 nan 8.190 nan 0.000 0.468 139 A N 3.705 126.500 122.820 -0.041 0.000 1.838 139 A HA -0.040 4.280 4.320 0.000 0.000 0.215 139 A C 2.298 179.859 177.584 -0.038 0.000 1.273 139 A CA 1.799 53.818 52.037 -0.030 0.000 0.602 139 A CB -0.705 18.285 19.000 -0.017 0.000 0.934 139 A HN 0.675 nan 8.150 nan 0.000 0.461 140 T N -4.283 110.265 114.554 -0.011 0.000 3.014 140 T HA 0.365 4.716 4.350 0.000 0.000 0.263 140 T C 1.549 176.168 174.700 -0.135 0.000 1.078 140 T CA 1.432 63.544 62.100 0.020 0.000 1.135 140 T CB 0.046 69.049 68.868 0.225 0.000 0.895 140 T HN 1.930 nan 8.240 nan 0.000 0.480 141 G N -0.004 108.717 108.800 -0.131 0.000 2.217 141 G HA2 -0.310 3.650 3.960 0.000 0.000 0.246 141 G HA3 -0.310 3.650 3.960 0.000 0.000 0.246 141 G C 0.668 175.458 174.900 -0.183 0.000 0.990 141 G CA 0.321 45.301 45.100 -0.200 0.000 0.627 141 G HN 0.528 nan 8.290 nan 0.000 0.522 142 Y N 1.616 121.908 120.300 -0.013 0.000 2.200 142 Y HA 0.034 4.584 4.550 0.001 0.000 0.290 142 Y C 3.129 179.020 175.900 -0.014 0.000 1.137 142 Y CA 1.989 60.077 58.100 -0.020 0.000 1.163 142 Y CB -0.558 37.849 38.460 -0.090 0.000 0.988 142 Y HN 0.316 nan 8.280 nan 0.000 0.518 143 S N -0.223 115.547 115.700 0.116 0.000 2.359 143 S HA -0.270 4.201 4.470 0.000 0.000 0.224 143 S C 2.328 177.026 174.600 0.162 0.000 1.035 143 S CA 1.257 59.525 58.200 0.113 0.000 1.018 143 S CB -0.688 62.570 63.200 0.098 0.000 0.876 143 S HN 0.527 nan 8.310 nan 0.000 0.448 144 A N 1.192 124.045 122.820 0.054 0.000 1.930 144 A HA 0.180 4.500 4.320 0.000 0.000 0.217 144 A C 2.322 180.015 177.584 0.182 0.000 1.175 144 A CA 1.639 53.619 52.037 -0.094 0.000 0.627 144 A CB -0.993 17.575 19.000 -0.720 0.000 0.815 144 A HN 0.515 nan 8.150 nan 0.000 0.443 145 A N -1.034 121.944 122.820 0.263 0.000 1.877 145 A HA -0.189 4.131 4.320 0.000 0.000 0.216 145 A C 2.039 179.861 177.584 0.396 0.000 1.186 145 A CA 1.531 53.786 52.037 0.363 0.000 0.620 145 A CB -1.029 18.089 19.000 0.197 0.000 0.822 145 A HN 0.715 nan 8.150 nan 0.000 0.443 146 H N -0.797 118.383 119.070 0.184 0.000 2.353 146 H HA -0.102 4.454 4.556 0.000 0.000 0.300 146 H C 2.547 177.946 175.328 0.119 0.000 1.090 146 H CA 1.112 57.248 56.048 0.146 0.000 1.327 146 H CB 0.004 29.847 29.762 0.134 0.000 1.383 146 H HN 0.561 nan 8.280 nan 0.000 0.508 147 A N 0.851 123.830 122.820 0.264 0.000 1.902 147 A HA -0.135 4.185 4.320 0.000 0.000 0.217 147 A C 2.342 180.004 177.584 0.129 0.000 1.181 147 A CA 1.267 53.428 52.037 0.206 0.000 0.623 147 A CB -0.489 18.700 19.000 0.316 0.000 0.818 147 A HN 0.203 nan 8.150 nan 0.000 0.443 148 I N 0.338 120.966 120.570 0.096 0.000 2.315 148 I HA -0.180 3.990 4.170 0.000 0.000 0.248 148 I C 1.726 177.740 176.117 -0.171 0.000 1.117 148 I CA 1.250 62.471 61.300 -0.131 0.000 1.404 148 I CB -0.350 37.355 38.000 -0.491 0.000 1.071 148 I HN 0.228 nan 8.210 nan 0.000 0.419 149 D N 0.260 120.637 120.400 -0.039 0.000 2.149 149 D HA -0.185 4.455 4.640 0.000 0.000 0.194 149 D C 2.453 178.723 176.300 -0.050 0.000 1.001 149 D CA 1.411 55.408 54.000 -0.004 0.000 0.849 149 D CB -0.403 40.362 40.800 -0.058 0.000 0.939 149 D HN 0.157 nan 8.370 nan 0.000 0.449 150 V N 0.657 120.545 119.914 -0.044 0.000 2.324 150 V HA -0.243 3.877 4.120 0.000 0.000 0.250 150 V C 2.544 178.576 176.094 -0.103 0.000 1.060 150 V CA 1.383 63.649 62.300 -0.057 0.000 1.042 150 V CB -0.366 31.436 31.823 -0.034 0.000 0.650 150 V HN 0.181 nan 8.190 nan 0.000 0.450 151 L N -1.247 119.891 121.223 -0.142 0.000 2.249 151 L HA -0.009 4.331 4.340 0.000 0.000 0.207 151 L C 2.453 179.226 176.870 -0.162 0.000 1.090 151 L CA 1.070 55.774 54.840 -0.226 0.000 0.802 151 L CB -0.473 41.381 42.059 -0.342 0.000 0.947 151 L HN 0.175 nan 8.230 nan 0.000 0.453 152 K N 0.053 120.386 120.400 -0.112 0.000 2.057 152 K HA -0.147 4.174 4.320 0.000 0.000 0.207 152 K C 2.220 178.788 176.600 -0.053 0.000 1.049 152 K CA 1.104 57.352 56.287 -0.065 0.000 0.931 152 K CB -0.135 32.351 32.500 -0.024 0.000 0.714 152 K HN 0.175 nan 8.250 nan 0.000 0.440 153 R N 0.778 121.245 120.500 -0.055 0.000 2.154 153 R HA -0.140 4.201 4.340 0.000 0.000 0.248 153 R C 1.409 177.679 176.300 -0.049 0.000 1.155 153 R CA 1.452 57.524 56.100 -0.048 0.000 0.979 153 R CB -0.049 30.221 30.300 -0.049 0.000 0.869 153 R HN 0.099 nan 8.270 nan 0.000 0.452 154 R N -0.901 119.557 120.500 -0.070 0.000 2.480 154 R HA 0.140 4.481 4.340 0.000 0.000 0.277 154 R C 0.553 176.819 176.300 -0.057 0.000 1.008 154 R CA 0.457 56.517 56.100 -0.066 0.000 1.090 154 R CB 0.888 31.134 30.300 -0.089 0.000 1.234 154 R HN 0.323 nan 8.270 nan 0.000 0.549 155 G N 0.506 109.278 108.800 -0.047 0.000 2.176 155 G HA2 -0.252 3.709 3.960 0.000 0.000 0.252 155 G HA3 -0.252 3.709 3.960 0.000 0.000 0.252 155 G C 0.015 174.899 174.900 -0.028 0.000 1.024 155 G CA 0.057 45.139 45.100 -0.029 0.000 0.755 155 G HN 0.177 nan 8.290 nan 0.000 0.507 156 V N 2.327 122.207 119.914 -0.056 0.000 2.383 156 V HA 0.484 4.604 4.120 0.000 0.000 0.275 156 V C -1.049 175.034 176.094 -0.017 0.000 1.036 156 V CA -1.413 60.863 62.300 -0.039 0.000 0.889 156 V CB 1.456 33.208 31.823 -0.118 0.000 0.985 156 V HN 0.277 nan 8.190 nan 0.000 0.459 157 P HA 0.203 nan 4.420 nan 0.000 0.276 157 P C 1.085 178.406 177.300 0.035 0.000 1.244 157 P CA -0.169 62.944 63.100 0.022 0.000 0.801 157 P CB 1.294 33.011 31.700 0.029 0.000 1.006 158 G N 1.743 110.563 108.800 0.033 0.000 2.469 158 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 158 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 158 G C 1.232 176.178 174.900 0.075 0.000 1.136 158 G CA 0.722 45.850 45.100 0.046 0.000 0.759 158 G HN 0.462 nan 8.290 nan 0.000 0.562 159 E N 0.147 120.388 120.200 0.069 0.000 2.171 159 E HA -0.099 4.251 4.350 0.000 0.000 0.197 159 E C 2.358 179.010 176.600 0.088 0.000 0.997 159 E CA 0.843 57.288 56.400 0.075 0.000 0.810 159 E CB -0.078 29.657 29.700 0.058 0.000 0.738 159 E HN 0.387 nan 8.360 nan 0.000 0.467 160 R N -0.223 120.336 120.500 0.098 0.000 2.466 160 R HA 0.268 4.608 4.340 0.000 0.000 0.279 160 R C -0.282 176.124 176.300 0.177 0.000 0.976 160 R CA -0.012 56.163 56.100 0.126 0.000 1.081 160 R CB 0.307 30.692 30.300 0.140 0.000 1.215 160 R HN 0.098 nan 8.270 nan 0.000 0.546 161 L N 1.279 122.595 121.223 0.155 0.000 2.386 161 L HA 0.581 4.922 4.340 0.000 0.000 0.271 161 L C -0.482 176.510 176.870 0.203 0.000 0.993 161 L CA -0.703 54.244 54.840 0.178 0.000 0.819 161 L CB 2.078 44.207 42.059 0.117 0.000 1.294 161 L HN -0.097 nan 8.230 nan 0.000 0.414 162 M N 2.720 122.457 119.600 0.228 0.000 2.501 162 M HA 0.479 4.959 4.480 0.000 0.000 0.293 162 M C -1.472 174.999 176.300 0.285 0.000 1.192 162 M CA -0.372 55.094 55.300 0.277 0.000 0.886 162 M CB 3.152 35.923 32.600 0.284 0.000 1.710 162 M HN 0.303 nan 8.290 nan 0.000 0.457 163 F N 2.335 122.381 119.950 0.159 0.000 2.482 163 F HA 0.722 5.250 4.527 0.000 0.000 0.331 163 F C -1.580 174.263 175.800 0.072 0.000 1.115 163 F CA -0.659 57.379 58.000 0.063 0.000 0.955 163 F CB 1.301 40.254 39.000 -0.079 0.000 1.136 163 F HN 0.486 nan 8.300 nan 0.000 0.452 164 L N 5.342 126.493 121.223 -0.120 0.000 2.333 164 L HA 0.862 5.202 4.340 0.000 0.000 0.280 164 L C -0.925 175.947 176.870 0.003 0.000 1.004 164 L CA -0.502 54.353 54.840 0.025 0.000 0.820 164 L CB 1.576 43.602 42.059 -0.054 0.000 1.247 164 L HN 0.804 nan 8.230 nan 0.000 0.416 165 A N 3.445 126.344 122.820 0.131 0.000 2.566 165 A HA 0.609 4.929 4.320 0.000 0.000 0.292 165 A C 0.007 177.634 177.584 0.071 0.000 1.112 165 A CA -0.590 51.522 52.037 0.125 0.000 0.707 165 A CB 1.526 20.640 19.000 0.191 0.000 1.302 165 A HN 0.723 nan 8.150 nan 0.000 0.409 166 L N -0.060 121.191 121.223 0.047 0.000 2.071 166 L HA 0.161 4.501 4.340 0.000 0.000 0.201 166 L C 0.063 176.953 176.870 0.033 0.000 1.076 166 L CA 1.097 55.955 54.840 0.029 0.000 0.755 166 L CB -0.165 41.897 42.059 0.006 0.000 0.915 166 L HN 0.421 nan 8.230 nan 0.000 0.445 167 V N -0.489 119.444 119.914 0.030 0.000 2.709 167 V HA 0.749 4.869 4.120 0.000 0.000 0.308 167 V C -0.765 175.327 176.094 -0.003 0.000 1.062 167 V CA -0.622 61.688 62.300 0.018 0.000 0.901 167 V CB 1.846 33.685 31.823 0.026 0.000 1.003 167 V HN 0.215 nan 8.190 nan 0.000 0.425 168 A N 3.341 126.142 122.820 -0.032 0.000 2.449 168 A HA 0.964 5.284 4.320 0.000 0.000 0.302 168 A C -0.312 177.226 177.584 -0.076 0.000 1.048 168 A CA -0.216 51.773 52.037 -0.080 0.000 0.708 168 A CB 1.752 20.663 19.000 -0.148 0.000 1.274 168 A HN 1.398 nan 8.150 nan 0.000 0.410 169 A N 2.487 125.259 122.820 -0.081 0.000 2.316 169 A HA 0.682 5.002 4.320 0.000 0.000 0.284 169 A C -1.796 175.730 177.584 -0.096 0.000 1.115 169 A CA -1.552 50.450 52.037 -0.057 0.000 0.812 169 A CB 0.043 19.024 19.000 -0.032 0.000 1.064 169 A HN 0.503 nan 8.150 nan 0.000 0.489 170 P HA -0.189 nan 4.420 nan 0.000 0.218 170 P C 1.113 178.410 177.300 -0.005 0.000 1.148 170 P CA 1.564 64.671 63.100 0.012 0.000 0.822 170 P CB 0.202 32.023 31.700 0.202 0.000 0.784 171 E N -0.727 119.478 120.200 0.008 0.000 2.208 171 E HA -0.046 4.304 4.350 0.000 0.000 0.193 171 E C 2.188 178.740 176.600 -0.080 0.000 0.988 171 E CA 1.549 57.950 56.400 0.002 0.000 0.828 171 E CB -1.496 28.223 29.700 0.031 0.000 0.763 171 E HN 0.227 nan 8.360 nan 0.000 0.478 172 G N 1.660 110.385 108.800 -0.125 0.000 2.408 172 G HA2 -0.118 3.842 3.960 0.000 0.000 0.215 172 G HA3 -0.118 3.842 3.960 0.000 0.000 0.215 172 G C 1.792 176.558 174.900 -0.224 0.000 1.156 172 G CA 0.716 45.710 45.100 -0.175 0.000 0.793 172 G HN 0.193 nan 8.290 nan 0.000 0.535 173 V N 0.572 120.278 119.914 -0.346 0.000 2.490 173 V HA -0.195 3.925 4.120 0.000 0.000 0.250 173 V C 2.755 178.648 176.094 -0.336 0.000 1.061 173 V CA 2.098 64.096 62.300 -0.502 0.000 1.064 173 V CB -0.277 30.903 31.823 -1.071 0.000 0.670 173 V HN 0.377 nan 8.190 nan 0.000 0.461 174 Q N 0.251 119.924 119.800 -0.212 0.000 2.050 174 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 174 Q C 2.109 178.093 176.000 -0.027 0.000 0.980 174 Q CA 2.119 57.955 55.803 0.055 0.000 0.840 174 Q CB -0.549 28.271 28.738 0.136 0.000 0.898 174 Q HN 0.449 nan 8.270 nan 0.000 0.424 175 V N 0.435 120.277 119.914 -0.120 0.000 2.261 175 V HA -0.228 3.892 4.120 0.000 0.000 0.246 175 V C 2.035 178.034 176.094 -0.159 0.000 1.047 175 V CA 2.034 64.204 62.300 -0.218 0.000 1.015 175 V CB -0.825 30.709 31.823 -0.481 0.000 0.642 175 V HN 0.451 nan 8.190 nan 0.000 0.446 176 F N 0.855 120.657 119.950 -0.247 0.000 2.095 176 F HA -0.286 4.242 4.527 0.001 0.000 0.298 176 F C 2.706 178.443 175.800 -0.105 0.000 1.104 176 F CA 2.513 60.409 58.000 -0.173 0.000 1.232 176 F CB -0.359 38.503 39.000 -0.229 0.000 0.987 176 F HN 0.200 nan 8.300 nan 0.000 0.475 177 Q N -0.091 119.731 119.800 0.037 0.000 2.119 177 Q HA -0.215 4.126 4.340 0.000 0.000 0.201 177 Q C 1.733 177.679 176.000 -0.090 0.000 0.972 177 Q CA 1.869 57.674 55.803 0.003 0.000 0.847 177 Q CB -0.400 28.418 28.738 0.135 0.000 0.903 177 Q HN 0.366 nan 8.270 nan 0.000 0.433 178 D N 0.424 120.770 120.400 -0.090 0.000 2.144 178 D HA -0.117 4.523 4.640 0.000 0.000 0.199 178 D C 1.707 177.882 176.300 -0.208 0.000 0.984 178 D CA 1.438 55.372 54.000 -0.111 0.000 0.834 178 D CB -0.077 40.675 40.800 -0.080 0.000 0.955 178 D HN 0.445 nan 8.370 nan 0.000 0.465 179 A N 0.058 122.668 122.820 -0.350 0.000 1.874 179 A HA -0.085 4.236 4.320 0.000 0.000 0.214 179 A C 0.685 177.788 177.584 -0.803 0.000 1.189 179 A CA 0.998 52.661 52.037 -0.623 0.000 0.615 179 A CB -0.088 18.414 19.000 -0.829 0.000 0.830 179 A HN 0.248 nan 8.150 nan 0.000 0.443 180 H N -1.492 117.340 119.070 -0.398 0.000 2.448 180 H HA 0.258 4.815 4.556 0.000 0.000 0.237 180 H C -2.379 172.776 175.328 -0.288 0.000 1.391 180 H CA -1.618 54.191 56.048 -0.399 0.000 1.477 180 H CB 0.635 30.001 29.762 -0.660 0.000 1.520 180 H HN 0.291 nan 8.280 nan 0.000 0.502 181 P HA -0.036 nan 4.420 nan 0.000 0.225 181 P C 0.741 178.059 177.300 0.030 0.000 1.156 181 P CA 0.862 63.951 63.100 -0.019 0.000 0.787 181 P CB 0.611 32.299 31.700 -0.019 0.000 0.802 182 D N -1.527 118.894 120.400 0.036 0.000 2.349 182 D HA 0.050 4.691 4.640 0.000 0.000 0.214 182 D C 0.027 176.387 176.300 0.099 0.000 1.063 182 D CA 0.230 54.269 54.000 0.065 0.000 0.847 182 D CB 0.109 40.940 40.800 0.051 0.000 0.933 182 D HN -0.037 nan 8.370 nan 0.000 0.513 183 V N 1.629 121.608 119.914 0.109 0.000 2.432 183 V HA 0.121 4.241 4.120 0.000 0.000 0.271 183 V C 0.619 176.887 176.094 0.290 0.000 1.046 183 V CA -0.741 61.671 62.300 0.187 0.000 0.945 183 V CB 1.178 33.095 31.823 0.156 0.000 0.992 183 V HN -0.114 nan 8.190 nan 0.000 0.471 184 K N 3.992 124.532 120.400 0.234 0.000 2.412 184 K HA 0.281 4.601 4.320 0.000 0.000 0.281 184 K C -0.605 176.042 176.600 0.078 0.000 1.027 184 K CA -0.257 56.120 56.287 0.149 0.000 0.989 184 K CB 0.557 33.089 32.500 0.053 0.000 0.935 184 K HN 0.408 nan 8.250 nan 0.000 0.475 185 L N 5.121 126.309 121.223 -0.059 0.000 2.305 185 L HA 0.345 4.686 4.340 0.000 0.000 0.284 185 L C -1.643 175.112 176.870 -0.191 0.000 1.013 185 L CA -0.434 54.318 54.840 -0.147 0.000 0.819 185 L CB 0.550 42.395 42.059 -0.358 0.000 1.227 185 L HN 0.423 nan 8.230 nan 0.000 0.417 186 Y N 4.056 124.443 120.300 0.146 0.000 2.360 186 Y HA 0.729 5.279 4.550 0.000 0.000 0.337 186 Y C -0.084 175.864 175.900 0.080 0.000 1.039 186 Y CA -0.578 57.607 58.100 0.141 0.000 1.109 186 Y CB 2.008 40.531 38.460 0.104 0.000 1.201 186 Y HN 0.359 nan 8.280 nan 0.000 0.458 187 V N 1.994 122.048 119.914 0.234 0.000 2.888 187 V HA 0.499 4.620 4.120 0.000 0.000 0.309 187 V C 0.293 176.458 176.094 0.120 0.000 1.114 187 V CA -0.511 61.864 62.300 0.124 0.000 0.940 187 V CB 2.077 33.927 31.823 0.046 0.000 1.021 187 V HN 0.918 nan 8.190 nan 0.000 0.426 188 A N 3.069 125.939 122.820 0.082 0.000 1.935 188 A HA 0.332 4.653 4.320 0.000 0.000 0.214 188 A C 0.984 178.608 177.584 0.067 0.000 1.178 188 A CA 1.258 53.339 52.037 0.073 0.000 0.640 188 A CB 0.086 19.115 19.000 0.048 0.000 0.825 188 A HN 0.976 nan 8.150 nan 0.000 0.447 189 S N -1.338 114.393 115.700 0.052 0.000 2.543 189 S HA 0.493 4.963 4.470 0.000 0.000 0.271 189 S C -1.512 173.103 174.600 0.026 0.000 1.148 189 S CA -0.620 57.606 58.200 0.044 0.000 0.914 189 S CB 1.156 64.379 63.200 0.038 0.000 1.096 189 S HN 0.609 nan 8.310 nan 0.000 0.471 190 L N 4.601 125.841 121.223 0.029 0.000 2.268 190 L HA 0.549 4.889 4.340 0.000 0.000 0.289 190 L C -0.131 176.755 176.870 0.028 0.000 1.064 190 L CA 0.230 55.080 54.840 0.017 0.000 0.824 190 L CB 0.091 42.173 42.059 0.038 0.000 1.202 190 L HN 0.659 nan 8.230 nan 0.000 0.433 191 D N 1.214 121.621 120.400 0.012 0.000 2.376 191 D HA 0.179 4.820 4.640 0.000 0.000 0.268 191 D C 1.129 177.446 176.300 0.029 0.000 1.252 191 D CA 0.653 54.659 54.000 0.010 0.000 1.041 191 D CB 0.965 41.755 40.800 -0.017 0.000 1.109 191 D HN 0.580 nan 8.370 nan 0.000 0.552 192 S N -1.395 114.321 115.700 0.027 0.000 2.460 192 S HA 0.007 4.477 4.470 0.000 0.000 0.226 192 S C 0.523 175.236 174.600 0.188 0.000 1.057 192 S CA 0.486 58.760 58.200 0.123 0.000 0.948 192 S CB -0.068 63.255 63.200 0.204 0.000 0.822 192 S HN 0.680 nan 8.310 nan 0.000 0.512 193 H N -1.210 117.882 119.070 0.035 0.000 2.950 193 H HA 0.460 5.016 4.556 0.000 0.000 0.307 193 H C -1.651 173.700 175.328 0.038 0.000 1.403 193 H CA -1.054 55.015 56.048 0.034 0.000 1.145 193 H CB 0.207 29.988 29.762 0.031 0.000 1.844 193 H HN 0.220 nan 8.280 nan 0.000 0.515 194 L N 1.764 123.056 121.223 0.115 0.000 2.357 194 L HA 0.207 4.548 4.340 0.000 0.000 0.273 194 L C 0.707 177.685 176.870 0.181 0.000 1.080 194 L CA -0.588 54.295 54.840 0.072 0.000 0.803 194 L CB 1.028 43.124 42.059 0.062 0.000 1.174 194 L HN 0.692 nan 8.230 nan 0.000 0.443 195 D N 0.051 120.528 120.400 0.129 0.000 2.507 195 D HA 0.024 4.664 4.640 0.000 0.000 0.280 195 D C 0.298 176.638 176.300 0.067 0.000 1.219 195 D CA -0.407 53.684 54.000 0.153 0.000 1.085 195 D CB 0.560 41.454 40.800 0.158 0.000 1.134 195 D HN 0.372 nan 8.370 nan 0.000 0.583 196 D N -1.313 119.078 120.400 -0.016 0.000 2.178 196 D HA -0.126 4.515 4.640 0.000 0.000 0.202 196 D C 1.276 177.448 176.300 -0.213 0.000 0.974 196 D CA 1.087 54.994 54.000 -0.155 0.000 0.841 196 D CB -0.158 40.472 40.800 -0.284 0.000 0.953 196 D HN 0.442 nan 8.370 nan 0.000 0.478 197 H N -0.419 118.685 119.070 0.057 0.000 2.524 197 H HA 0.441 4.997 4.556 0.000 0.000 0.280 197 H C 1.150 176.383 175.328 -0.158 0.000 1.018 197 H CA 0.544 56.591 56.048 -0.000 0.000 1.165 197 H CB 0.525 30.356 29.762 0.115 0.000 1.411 197 H HN 0.036 nan 8.280 nan 0.000 0.569 198 A N -0.149 122.662 122.820 -0.015 0.000 3.172 198 A HA -0.273 4.047 4.320 0.000 0.000 0.263 198 A C -0.306 177.206 177.584 -0.120 0.000 1.215 198 A CA 0.523 52.512 52.037 -0.079 0.000 1.065 198 A CB -2.704 16.228 19.000 -0.113 0.000 1.148 198 A HN 0.350 nan 8.150 nan 0.000 0.904 199 Y N -0.221 120.108 120.300 0.047 0.000 2.411 199 Y HA 0.505 5.055 4.550 0.001 0.000 0.333 199 Y C 1.236 177.122 175.900 -0.024 0.000 1.186 199 Y CA 0.108 58.217 58.100 0.015 0.000 1.381 199 Y CB 0.365 38.838 38.460 0.021 0.000 1.273 199 Y HN 0.345 nan 8.280 nan 0.000 0.546 200 I N 3.654 124.308 120.570 0.142 0.000 2.618 200 I HA 0.069 4.239 4.170 0.000 0.000 0.284 200 I C -0.558 175.533 176.117 -0.044 0.000 1.146 200 I CA -0.002 61.309 61.300 0.017 0.000 1.425 200 I CB 0.143 38.153 38.000 0.016 0.000 1.383 200 I HN 0.198 nan 8.210 nan 0.000 0.562 201 V N 8.483 128.278 119.914 -0.198 0.000 2.417 201 V HA 0.224 4.344 4.120 0.000 0.000 0.291 201 V C -1.665 174.305 176.094 -0.207 0.000 1.024 201 V CA -1.193 60.949 62.300 -0.263 0.000 0.861 201 V CB 1.511 33.013 31.823 -0.534 0.000 0.985 201 V HN 0.611 nan 8.190 nan 0.000 0.436 202 P HA 0.065 nan 4.420 nan 0.000 0.219 202 P C 1.085 178.362 177.300 -0.038 0.000 1.150 202 P CA 1.517 64.586 63.100 -0.051 0.000 0.814 202 P CB 0.129 31.817 31.700 -0.019 0.000 0.787 203 G N 0.083 108.869 108.800 -0.023 0.000 2.574 203 G HA2 -0.284 3.676 3.960 0.000 0.000 0.282 203 G HA3 -0.284 3.676 3.960 0.000 0.000 0.282 203 G C 0.359 175.271 174.900 0.020 0.000 1.257 203 G CA 0.371 45.474 45.100 0.005 0.000 0.956 203 G HN 0.313 nan 8.290 nan 0.000 0.560 204 L N 0.864 122.107 121.223 0.035 0.000 3.174 204 L HA 0.546 4.886 4.340 0.000 0.000 0.283 204 L C 1.431 178.285 176.870 -0.026 0.000 1.187 204 L CA 0.560 55.438 54.840 0.063 0.000 1.018 204 L CB 0.036 42.204 42.059 0.182 0.000 1.433 204 L HN 2.196 nan 8.230 nan 0.000 0.593 205 G N 0.932 109.685 108.800 -0.078 0.000 2.545 205 G HA2 -0.236 3.725 3.960 0.000 0.000 0.216 205 G HA3 -0.236 3.725 3.960 0.000 0.000 0.216 205 G C -0.926 173.890 174.900 -0.139 0.000 1.314 205 G CA -0.332 44.637 45.100 -0.218 0.000 0.906 205 G HN 0.131 nan 8.290 nan 0.000 0.563 206 D N 1.643 121.928 120.400 -0.192 0.000 2.344 206 D HA 0.484 5.125 4.640 0.000 0.000 0.253 206 D C 1.599 177.883 176.300 -0.027 0.000 1.255 206 D CA 0.765 54.782 54.000 0.029 0.000 0.894 206 D CB 0.992 41.815 40.800 0.039 0.000 1.067 206 D HN 0.840 nan 8.370 nan 0.000 0.492 207 A N 4.043 126.889 122.820 0.044 0.000 1.883 207 A HA -0.143 4.177 4.320 0.000 0.000 0.217 207 A C 2.066 179.573 177.584 -0.128 0.000 1.186 207 A CA 1.927 53.978 52.037 0.024 0.000 0.624 207 A CB -0.868 18.183 19.000 0.086 0.000 0.822 207 A HN 0.648 nan 8.150 nan 0.000 0.444 208 G N -0.309 108.440 108.800 -0.085 0.000 2.491 208 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 208 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 208 G C 1.191 175.998 174.900 -0.155 0.000 1.180 208 G CA 1.350 46.372 45.100 -0.130 0.000 0.774 208 G HN 0.459 nan 8.290 nan 0.000 0.562 209 D N 0.131 120.495 120.400 -0.060 0.000 2.144 209 D HA -0.031 4.609 4.640 0.000 0.000 0.199 209 D C 2.759 178.957 176.300 -0.169 0.000 0.984 209 D CA 0.567 54.530 54.000 -0.061 0.000 0.834 209 D CB -0.146 40.621 40.800 -0.055 0.000 0.955 209 D HN 0.287 nan 8.370 nan 0.000 0.465 210 R N -0.132 120.186 120.500 -0.303 0.000 2.090 210 R HA 0.076 4.416 4.340 0.000 0.000 0.228 210 R C 2.402 178.470 176.300 -0.386 0.000 1.110 210 R CA 0.450 56.243 56.100 -0.512 0.000 0.973 210 R CB -0.195 29.484 30.300 -1.034 0.000 0.869 210 R HN 0.239 nan 8.270 nan 0.000 0.440 211 L N -0.552 120.462 121.223 -0.347 0.000 2.179 211 L HA -0.026 4.314 4.340 0.000 0.000 0.208 211 L C 1.214 177.952 176.870 -0.220 0.000 1.096 211 L CA 0.984 55.625 54.840 -0.333 0.000 0.779 211 L CB 0.023 41.656 42.059 -0.711 0.000 0.922 211 L HN 0.107 nan 8.230 nan 0.000 0.443 212 F N -1.083 118.892 119.950 0.043 0.000 2.789 212 F HA 0.515 5.042 4.527 0.000 0.000 0.320 212 F C 1.127 176.935 175.800 0.013 0.000 1.079 212 F CA -0.142 57.879 58.000 0.035 0.000 1.205 212 F CB -0.066 38.960 39.000 0.044 0.000 1.046 212 F HN -0.011 nan 8.300 nan 0.000 0.586 213 G N 0.000 108.873 108.800 0.122 0.000 5.446 213 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 213 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 213 G CA 0.000 45.136 45.100 0.060 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925