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 2pof_1_A DATA FIRST_RESID 31 DATA SEQUENCE SDTLRKIVLE EcLPNQQQNQ NPSPcAEVKP NAGYVVLKDL NGPLQYLLXP DATA SEQUENCE TYRINGTESP LLTDPSTPNF FWLAWQARDF XSKKYGQPVP DRAVSLAINS DATA SEQUENCE RTGRTQNHFH IHIScIRPDV REQLDNNLAN ISSRWLPLPG GLRGHEYLAR DATA SEQUENCE RVTESELVQR SPFXXLAEEV PEAREHXGSY GLAXVRQSDN SFVLLATQRN DATA SEQUENCE LLTLNRASAE EIQDHQcEIL 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 31 S HA 0.000 nan 4.470 nan 0.000 0.327 31 S C 0.000 174.598 174.600 -0.004 0.000 1.055 31 S CA 0.000 58.201 58.200 0.002 0.000 1.107 31 S CB 0.000 63.207 63.200 0.012 0.000 0.593 32 D N 1.616 122.005 120.400 -0.018 0.000 2.402 32 D HA 0.281 4.917 4.640 -0.007 0.000 0.216 32 D C 1.415 177.679 176.300 -0.061 0.000 1.128 32 D CA 0.599 54.580 54.000 -0.032 0.000 0.833 32 D CB 0.271 41.054 40.800 -0.028 0.000 0.971 32 D HN 0.201 nan 8.370 nan 0.000 0.503 33 T N 0.019 114.536 114.554 -0.061 0.000 2.720 33 T HA -0.124 4.222 4.350 -0.007 0.000 0.268 33 T C 1.967 176.605 174.700 -0.102 0.000 1.037 33 T CA 0.809 62.865 62.100 -0.074 0.000 1.144 33 T CB -0.063 68.766 68.868 -0.066 0.000 0.864 33 T HN 0.220 nan 8.240 nan 0.000 0.444 34 L N 0.403 121.555 121.223 -0.119 0.000 2.056 34 L HA -0.035 4.301 4.340 -0.007 0.000 0.207 34 L C 2.893 179.638 176.870 -0.209 0.000 1.078 34 L CA 1.236 55.990 54.840 -0.144 0.000 0.749 34 L CB -0.491 41.470 42.059 -0.164 0.000 0.901 34 L HN 0.163 nan 8.230 nan 0.000 0.433 35 R N 0.720 121.060 120.500 -0.267 0.000 2.096 35 R HA -0.175 4.160 4.340 -0.007 0.000 0.235 35 R C 2.231 178.335 176.300 -0.327 0.000 1.127 35 R CA 1.430 57.206 56.100 -0.538 0.000 0.968 35 R CB 0.026 30.122 30.300 -0.340 0.000 0.861 35 R HN 0.296 nan 8.270 nan 0.000 0.440 36 K N 0.077 120.366 120.400 -0.186 0.000 2.103 36 K HA -0.062 4.254 4.320 -0.007 0.000 0.204 36 K C 2.118 178.650 176.600 -0.113 0.000 1.052 36 K CA 1.267 57.479 56.287 -0.125 0.000 0.945 36 K CB -0.056 32.393 32.500 -0.085 0.000 0.722 36 K HN 0.207 nan 8.250 nan 0.000 0.443 37 I N 0.579 121.079 120.570 -0.117 0.000 2.142 37 I HA -0.301 3.865 4.170 -0.007 0.000 0.240 37 I C 2.221 178.282 176.117 -0.093 0.000 1.078 37 I CA 1.137 62.382 61.300 -0.092 0.000 1.343 37 I CB -0.305 37.642 38.000 -0.089 0.000 1.046 37 I HN -0.079 nan 8.210 nan 0.000 0.405 38 V N 1.346 121.185 119.914 -0.125 0.000 2.233 38 V HA -0.296 3.820 4.120 -0.007 0.000 0.247 38 V C 2.254 178.299 176.094 -0.082 0.000 1.050 38 V CA 2.040 64.281 62.300 -0.099 0.000 1.010 38 V CB -0.670 31.083 31.823 -0.118 0.000 0.637 38 V HN 0.382 nan 8.190 nan 0.000 0.444 39 L N -0.694 120.458 121.223 -0.118 0.000 2.395 39 L HA 0.000 4.336 4.340 -0.007 0.000 0.218 39 L C 1.964 178.804 176.870 -0.050 0.000 1.130 39 L CA 1.193 55.990 54.840 -0.070 0.000 0.826 39 L CB -0.469 41.541 42.059 -0.082 0.000 0.941 39 L HN 0.409 nan 8.230 nan 0.000 0.451 40 E N -0.774 119.391 120.200 -0.059 0.000 2.562 40 E HA 0.060 4.406 4.350 -0.007 0.000 0.214 40 E C 0.919 177.497 176.600 -0.037 0.000 0.979 40 E CA -0.018 56.356 56.400 -0.042 0.000 1.002 40 E CB 0.779 30.452 29.700 -0.045 0.000 1.048 40 E HN 0.484 nan 8.360 nan 0.000 0.488 41 E N -0.361 119.814 120.200 -0.041 0.000 3.100 41 E HA 0.056 4.402 4.350 -0.007 0.000 0.191 41 E C 1.828 178.410 176.600 -0.029 0.000 1.097 41 E CA 0.133 56.513 56.400 -0.034 0.000 1.339 41 E CB 0.040 29.717 29.700 -0.038 0.000 1.330 41 E HN 0.066 nan 8.360 nan 0.000 0.511 42 c N 1.551 120.131 118.600 -0.034 0.000 2.455 42 c HA -0.095 4.471 4.570 -0.007 0.000 0.281 42 c C 2.613 176.689 174.090 -0.023 0.000 1.237 42 c CA 0.523 56.834 56.329 -0.029 0.000 1.726 42 c CB -0.802 41.688 42.510 -0.033 0.000 2.068 42 c HN 0.371 nan 8.230 nan 0.000 0.466 43 L N 1.984 123.195 121.223 -0.021 0.000 1.990 43 L HA -0.077 4.258 4.340 -0.007 0.000 0.213 43 L C -0.710 176.153 176.870 -0.010 0.000 1.072 43 L CA 2.421 57.254 54.840 -0.012 0.000 0.755 43 L CB -1.847 40.212 42.059 0.000 0.000 0.889 43 L HN 0.159 nan 8.230 nan 0.000 0.432 44 P HA -0.143 nan 4.420 nan 0.000 0.217 44 P C 1.218 178.512 177.300 -0.009 0.000 1.150 44 P CA 1.639 64.733 63.100 -0.009 0.000 0.832 44 P CB -0.166 31.527 31.700 -0.012 0.000 0.787 45 N N -0.928 117.765 118.700 -0.012 0.000 2.216 45 N HA -0.207 4.529 4.740 -0.007 0.000 0.183 45 N C 1.928 177.433 175.510 -0.008 0.000 1.017 45 N CA 0.480 53.524 53.050 -0.010 0.000 0.861 45 N CB -0.009 38.471 38.487 -0.011 0.000 0.986 45 N HN -0.064 nan 8.380 nan 0.000 0.428 46 Q N 0.903 120.696 119.800 -0.011 0.000 2.046 46 Q HA -0.106 4.230 4.340 -0.007 0.000 0.200 46 Q C 1.887 177.883 176.000 -0.008 0.000 0.975 46 Q CA 1.591 57.387 55.803 -0.011 0.000 0.836 46 Q CB -0.238 28.488 28.738 -0.019 0.000 0.896 46 Q HN 0.301 nan 8.270 nan 0.000 0.428 47 Q N -0.402 119.393 119.800 -0.007 0.000 2.167 47 Q HA -0.151 4.184 4.340 -0.007 0.000 0.202 47 Q C 1.863 177.861 176.000 -0.003 0.000 0.970 47 Q CA 1.577 57.377 55.803 -0.005 0.000 0.855 47 Q CB 0.009 28.745 28.738 -0.003 0.000 0.911 47 Q HN 0.443 nan 8.270 nan 0.000 0.438 48 Q N 0.452 120.250 119.800 -0.004 0.000 2.165 48 Q HA 0.012 4.347 4.340 -0.007 0.000 0.197 48 Q C 0.826 176.825 176.000 -0.002 0.000 0.952 48 Q CA 1.158 56.959 55.803 -0.003 0.000 0.848 48 Q CB 0.438 29.174 28.738 -0.004 0.000 0.931 48 Q HN 0.288 nan 8.270 nan 0.000 0.470 49 N N -0.629 118.070 118.700 -0.002 0.000 2.159 49 N HA 0.089 4.825 4.740 -0.007 0.000 0.217 49 N C -0.741 174.770 175.510 0.001 0.000 1.223 49 N CA 0.223 53.273 53.050 -0.000 0.000 0.896 49 N CB 0.848 39.335 38.487 -0.000 0.000 1.064 49 N HN 0.221 nan 8.380 nan 0.000 0.518 50 Q N 0.330 120.130 119.800 -0.000 0.000 2.494 50 Q HA -0.167 4.169 4.340 -0.007 0.000 0.272 50 Q C -0.688 175.314 176.000 0.004 0.000 1.145 50 Q CA 0.558 56.362 55.803 0.001 0.000 0.943 50 Q CB -1.685 27.056 28.738 0.004 0.000 1.338 50 Q HN 0.283 nan 8.270 nan 0.000 0.492 51 N N 0.564 119.265 118.700 0.002 0.000 2.518 51 N HA 0.191 4.927 4.740 -0.007 0.000 0.254 51 N C -1.955 173.555 175.510 -0.000 0.000 0.979 51 N CA -1.990 51.063 53.050 0.004 0.000 0.930 51 N CB 1.360 39.849 38.487 0.004 0.000 1.152 51 N HN -0.119 nan 8.380 nan 0.000 0.505 52 P HA -0.051 nan 4.420 nan 0.000 0.233 52 P C 0.234 177.528 177.300 -0.010 0.000 1.167 52 P CA 0.252 63.347 63.100 -0.009 0.000 0.770 52 P CB -0.057 31.638 31.700 -0.009 0.000 0.837 53 S N 1.786 117.485 115.700 -0.002 0.000 2.561 53 S HA 0.019 4.484 4.470 -0.007 0.000 0.294 53 S C -1.088 173.504 174.600 -0.014 0.000 1.294 53 S CA -0.674 57.524 58.200 -0.003 0.000 1.055 53 S CB -0.298 62.903 63.200 0.002 0.000 0.819 53 S HN 0.137 nan 8.310 nan 0.000 0.503 54 P HA 0.122 nan 4.420 nan 0.000 0.237 54 P C 0.144 177.434 177.300 -0.016 0.000 1.178 54 P CA -0.126 62.963 63.100 -0.018 0.000 0.766 54 P CB -0.331 31.352 31.700 -0.028 0.000 0.876 55 c N 0.347 118.933 118.600 -0.023 0.000 2.649 55 c HA 0.397 4.962 4.570 -0.007 0.000 0.377 55 c C 2.450 176.523 174.090 -0.029 0.000 1.321 55 c CA 0.260 56.569 56.329 -0.033 0.000 2.368 55 c CB 0.154 42.638 42.510 -0.045 0.000 2.597 55 c HN 0.250 nan 8.230 nan 0.000 0.678 56 A N 0.493 123.264 122.820 -0.081 0.000 2.030 56 A HA 0.169 4.484 4.320 -0.007 0.000 0.215 56 A C 0.647 178.180 177.584 -0.086 0.000 1.164 56 A CA 0.953 52.930 52.037 -0.100 0.000 0.697 56 A CB 0.001 18.794 19.000 -0.346 0.000 0.827 56 A HN 0.899 nan 8.150 nan 0.000 0.457 57 E N -0.856 119.255 120.200 -0.148 0.000 2.354 57 E HA 0.495 4.840 4.350 -0.007 0.000 0.283 57 E C -2.203 174.337 176.600 -0.101 0.000 0.938 57 E CA -0.424 55.945 56.400 -0.051 0.000 0.777 57 E CB 2.248 31.981 29.700 0.056 0.000 1.222 57 E HN -0.041 nan 8.360 nan 0.000 0.423 58 V N 4.680 124.533 119.914 -0.103 0.000 2.447 58 V HA 0.399 4.515 4.120 -0.007 0.000 0.292 58 V C -0.702 175.280 176.094 -0.187 0.000 1.021 58 V CA -0.861 61.354 62.300 -0.141 0.000 0.850 58 V CB 1.627 33.407 31.823 -0.072 0.000 1.005 58 V HN 0.473 nan 8.190 nan 0.000 0.426 59 K N 6.494 126.688 120.400 -0.344 0.000 2.499 59 K HA 0.340 4.656 4.320 -0.007 0.000 0.215 59 K C -1.926 174.573 176.600 -0.168 0.000 1.041 59 K CA -2.009 54.096 56.287 -0.303 0.000 1.031 59 K CB 1.736 33.912 32.500 -0.539 0.000 1.479 59 K HN 0.319 nan 8.250 nan 0.000 0.518 60 P HA -0.211 nan 4.420 nan 0.000 0.216 60 P C 0.603 177.918 177.300 0.026 0.000 1.150 60 P CA 1.366 64.467 63.100 0.001 0.000 0.837 60 P CB 0.226 31.928 31.700 0.003 0.000 0.786 61 N N 0.425 119.132 118.700 0.011 0.000 2.459 61 N HA -0.047 4.689 4.740 -0.007 0.000 0.181 61 N C 1.576 177.123 175.510 0.061 0.000 1.046 61 N CA 1.270 54.337 53.050 0.028 0.000 0.904 61 N CB -0.779 37.720 38.487 0.021 0.000 0.964 61 N HN 0.146 nan 8.380 nan 0.000 0.444 62 A N -0.069 122.802 122.820 0.085 0.000 2.140 62 A HA 0.514 4.830 4.320 -0.007 0.000 0.209 62 A C 1.516 179.266 177.584 0.278 0.000 1.181 62 A CA 0.636 52.784 52.037 0.186 0.000 0.824 62 A CB -0.147 19.025 19.000 0.286 0.000 0.879 62 A HN 0.447 nan 8.150 nan 0.000 0.480 63 G N -1.543 107.407 108.800 0.250 0.000 2.140 63 G HA2 -0.175 3.780 3.960 -0.007 0.000 0.211 63 G HA3 -0.175 3.780 3.960 -0.007 0.000 0.211 63 G C -0.127 175.072 174.900 0.498 0.000 1.013 63 G CA 0.524 45.876 45.100 0.419 0.000 0.705 63 G HN 1.778 nan 8.290 nan 0.000 0.508 64 Y N -2.094 118.346 120.300 0.234 0.000 2.638 64 Y HA 0.804 5.350 4.550 -0.007 0.000 0.335 64 Y C -0.373 175.590 175.900 0.104 0.000 1.155 64 Y CA -1.215 56.996 58.100 0.185 0.000 1.046 64 Y CB 1.307 39.917 38.460 0.251 0.000 1.303 64 Y HN 1.104 nan 8.280 nan 0.000 0.460 65 V N -0.468 119.560 119.914 0.190 0.000 3.130 65 V HA 0.929 5.044 4.120 -0.007 0.000 0.310 65 V C -1.735 174.454 176.094 0.158 0.000 1.158 65 V CA -1.180 61.151 62.300 0.051 0.000 1.029 65 V CB 1.536 33.365 31.823 0.009 0.000 1.057 65 V HN 0.870 nan 8.190 nan 0.000 0.436 66 V N 3.010 122.927 119.914 0.006 0.000 2.483 66 V HA 0.656 4.771 4.120 -0.007 0.000 0.297 66 V C -0.714 175.322 176.094 -0.097 0.000 1.027 66 V CA -0.312 61.935 62.300 -0.088 0.000 0.855 66 V CB 1.355 32.933 31.823 -0.409 0.000 0.995 66 V HN 0.941 nan 8.190 nan 0.000 0.424 67 L N 4.358 125.587 121.223 0.010 0.000 2.365 67 L HA 0.718 5.054 4.340 -0.007 0.000 0.273 67 L C -0.282 176.601 176.870 0.022 0.000 1.000 67 L CA -0.620 54.228 54.840 0.013 0.000 0.819 67 L CB 1.835 43.870 42.059 -0.040 0.000 1.284 67 L HN 0.605 nan 8.230 nan 0.000 0.418 68 K N 3.150 123.491 120.400 -0.098 0.000 2.368 68 K HA 0.145 4.461 4.320 -0.007 0.000 0.282 68 K C -0.405 175.999 176.600 -0.326 0.000 1.035 68 K CA 0.166 56.140 56.287 -0.522 0.000 0.973 68 K CB 0.324 32.570 32.500 -0.423 0.000 0.957 68 K HN 0.656 nan 8.250 nan 0.000 0.474 69 D N 3.745 123.928 120.400 -0.362 0.000 2.313 69 D HA 0.062 4.697 4.640 -0.007 0.000 0.247 69 D C 0.835 177.018 176.300 -0.195 0.000 1.094 69 D CA -0.144 53.721 54.000 -0.224 0.000 0.925 69 D CB 0.920 41.600 40.800 -0.199 0.000 1.188 69 D HN 0.579 nan 8.370 nan 0.000 0.430 70 L N 2.062 123.203 121.223 -0.137 0.000 2.395 70 L HA -0.044 4.291 4.340 -0.007 0.000 0.218 70 L C 0.874 177.688 176.870 -0.093 0.000 1.130 70 L CA 0.318 55.096 54.840 -0.104 0.000 0.826 70 L CB -0.334 41.679 42.059 -0.076 0.000 0.941 70 L HN 0.242 nan 8.230 nan 0.000 0.451 71 N N 0.843 119.475 118.700 -0.115 0.000 2.469 71 N HA 0.475 5.211 4.740 -0.007 0.000 0.253 71 N C -0.289 175.141 175.510 -0.134 0.000 0.970 71 N CA 0.596 53.585 53.050 -0.101 0.000 0.940 71 N CB 1.085 39.515 38.487 -0.096 0.000 1.128 71 N HN 0.218 nan 8.380 nan 0.000 0.503 72 G N 4.041 112.810 108.800 -0.051 0.000 2.788 72 G HA2 -0.133 3.822 3.960 -0.007 0.000 0.686 72 G HA3 -0.133 3.822 3.960 -0.007 0.000 0.686 72 G C -1.979 172.903 174.900 -0.031 0.000 1.147 72 G CA -0.495 44.600 45.100 -0.008 0.000 0.755 72 G HN 0.446 nan 8.290 nan 0.000 0.634 73 P HA 0.009 nan 4.420 nan 0.000 0.221 73 P C 1.498 178.808 177.300 0.017 0.000 1.150 73 P CA 1.115 64.223 63.100 0.013 0.000 0.800 73 P CB 0.208 31.937 31.700 0.047 0.000 0.787 74 L N -1.614 119.625 121.223 0.027 0.000 2.858 74 L HA 0.267 4.603 4.340 -0.007 0.000 0.251 74 L C 1.283 178.197 176.870 0.072 0.000 1.149 74 L CA -0.275 54.615 54.840 0.084 0.000 0.955 74 L CB 0.039 42.155 42.059 0.095 0.000 1.289 74 L HN -0.037 nan 8.230 nan 0.000 0.542 75 Q N 0.814 120.586 119.800 -0.047 0.000 2.313 75 Q HA 0.157 4.492 4.340 -0.007 0.000 0.266 75 Q C -1.492 174.365 176.000 -0.239 0.000 0.989 75 Q CA 0.260 56.027 55.803 -0.060 0.000 0.890 75 Q CB 0.596 29.236 28.738 -0.164 0.000 1.200 75 Q HN 0.122 nan 8.270 nan 0.000 0.396 76 Y N 2.339 122.642 120.300 0.006 0.000 2.602 76 Y HA 0.529 5.074 4.550 -0.008 0.000 0.342 76 Y C -0.498 175.376 175.900 -0.044 0.000 1.029 76 Y CA -0.873 57.209 58.100 -0.030 0.000 1.080 76 Y CB 1.693 40.136 38.460 -0.029 0.000 1.284 76 Y HN 0.497 nan 8.280 nan 0.000 0.485 77 L N 2.682 123.954 121.223 0.082 0.000 2.362 77 L HA 0.603 4.939 4.340 -0.007 0.000 0.271 77 L C -0.922 175.964 176.870 0.026 0.000 1.002 77 L CA -0.725 54.110 54.840 -0.009 0.000 0.818 77 L CB 2.203 44.209 42.059 -0.087 0.000 1.298 77 L HN 0.510 nan 8.230 nan 0.000 0.420 81 T N -2.490 112.117 114.554 0.088 0.000 3.144 81 T HA 0.321 4.666 4.350 -0.007 0.000 0.249 81 T C 0.601 175.465 174.700 0.273 0.000 1.089 81 T CA 0.425 62.637 62.100 0.186 0.000 0.989 81 T CB -0.826 68.162 68.868 0.201 0.000 0.992 81 T HN 0.541 nan 8.240 nan 0.000 0.540 82 Y N -1.245 119.134 120.300 0.131 0.000 2.677 82 Y HA 0.711 5.256 4.550 -0.008 0.000 0.334 82 Y C -0.452 175.546 175.900 0.164 0.000 1.154 82 Y CA -2.242 55.928 58.100 0.118 0.000 1.070 82 Y CB 0.959 39.464 38.460 0.075 0.000 1.294 82 Y HN -0.322 nan 8.280 nan 0.000 0.475 83 R N 1.873 122.517 120.500 0.240 0.000 2.399 83 R HA 0.476 4.812 4.340 -0.007 0.000 0.324 83 R C -1.253 175.047 176.300 0.000 0.000 1.030 83 R CA 0.388 56.578 56.100 0.152 0.000 0.984 83 R CB -0.240 30.154 30.300 0.156 0.000 0.961 83 R HN 0.605 nan 8.270 nan 0.000 0.433 84 I N 2.665 123.132 120.570 -0.173 0.000 2.571 84 I HA 0.108 4.274 4.170 -0.007 0.000 0.286 84 I C -0.097 175.935 176.117 -0.142 0.000 1.134 84 I CA -0.706 60.470 61.300 -0.207 0.000 1.052 84 I CB 2.156 39.880 38.000 -0.460 0.000 1.237 84 I HN 0.525 nan 8.210 nan 0.000 0.435 85 N N 3.608 122.296 118.700 -0.021 0.000 2.416 85 N HA 0.191 4.927 4.740 -0.007 0.000 0.177 85 N C 0.642 176.177 175.510 0.042 0.000 1.036 85 N CA 0.678 53.745 53.050 0.028 0.000 0.901 85 N CB 0.597 39.111 38.487 0.045 0.000 0.976 85 N HN 0.881 nan 8.380 nan 0.000 0.444 86 G N -1.197 107.646 108.800 0.072 0.000 2.344 86 G HA2 -0.014 3.942 3.960 -0.007 0.000 0.282 86 G HA3 -0.014 3.942 3.960 -0.007 0.000 0.282 86 G C 0.501 175.457 174.900 0.093 0.000 1.281 86 G CA 0.101 45.233 45.100 0.053 0.000 0.877 86 G HN 0.029 nan 8.290 nan 0.000 0.494 87 T N -1.029 113.565 114.554 0.066 0.000 2.897 87 T HA -0.118 4.228 4.350 -0.007 0.000 0.271 87 T C 1.787 176.542 174.700 0.091 0.000 1.084 87 T CA 2.316 64.494 62.100 0.131 0.000 1.123 87 T CB -0.274 68.728 68.868 0.224 0.000 0.865 87 T HN 0.771 nan 8.240 nan 0.000 0.496 88 E N 1.507 121.747 120.200 0.067 0.000 2.285 88 E HA 0.019 4.365 4.350 -0.007 0.000 0.194 88 E C 1.212 177.830 176.600 0.029 0.000 0.997 88 E CA 0.305 56.739 56.400 0.057 0.000 0.845 88 E CB -0.546 29.184 29.700 0.050 0.000 0.782 88 E HN 0.470 nan 8.360 nan 0.000 0.491 89 S N 2.689 118.396 115.700 0.011 0.000 2.575 89 S HA 0.022 4.488 4.470 -0.007 0.000 0.295 89 S C -1.694 172.894 174.600 -0.021 0.000 1.267 89 S CA -0.997 57.198 58.200 -0.008 0.000 1.074 89 S CB 0.854 64.035 63.200 -0.031 0.000 0.829 89 S HN -0.067 nan 8.310 nan 0.000 0.497 90 P HA -0.029 nan 4.420 nan 0.000 0.222 90 P C 1.188 178.484 177.300 -0.007 0.000 1.147 90 P CA 0.794 63.892 63.100 -0.003 0.000 0.790 90 P CB 0.050 31.752 31.700 0.004 0.000 0.780 91 L N -1.454 119.765 121.223 -0.007 0.000 2.127 91 L HA -0.155 4.180 4.340 -0.007 0.000 0.211 91 L C 2.155 179.013 176.870 -0.020 0.000 1.089 91 L CA 1.218 56.062 54.840 0.007 0.000 0.757 91 L CB -1.107 40.979 42.059 0.046 0.000 0.899 91 L HN 0.029 nan 8.230 nan 0.000 0.434 92 L N 0.031 121.201 121.223 -0.087 0.000 2.353 92 L HA -0.118 4.218 4.340 -0.007 0.000 0.220 92 L C 2.022 178.883 176.870 -0.015 0.000 1.133 92 L CA 1.425 56.172 54.840 -0.155 0.000 0.798 92 L CB -0.765 41.019 42.059 -0.458 0.000 0.922 92 L HN 0.455 nan 8.230 nan 0.000 0.445 93 T N -4.911 109.647 114.554 0.007 0.000 3.223 93 T HA 0.089 4.435 4.350 -0.007 0.000 0.259 93 T C 0.114 174.830 174.700 0.028 0.000 1.015 93 T CA -0.549 61.574 62.100 0.039 0.000 0.908 93 T CB -0.166 68.720 68.868 0.029 0.000 1.054 93 T HN 0.022 nan 8.240 nan 0.000 0.567 94 D N 2.103 122.516 120.400 0.021 0.000 2.256 94 D HA 0.287 4.923 4.640 -0.007 0.000 0.240 94 D C -1.359 174.950 176.300 0.014 0.000 1.062 94 D CA -2.578 51.431 54.000 0.014 0.000 0.832 94 D CB 2.444 43.251 40.800 0.011 0.000 1.135 94 D HN -0.069 nan 8.370 nan 0.000 0.484 95 P HA -0.119 nan 4.420 nan 0.000 0.219 95 P C 0.785 178.080 177.300 -0.008 0.000 1.146 95 P CA 0.692 63.795 63.100 0.004 0.000 0.808 95 P CB 0.321 32.022 31.700 0.001 0.000 0.779 96 S N -1.192 114.501 115.700 -0.011 0.000 2.522 96 S HA 0.001 4.467 4.470 -0.007 0.000 0.227 96 S C 0.997 175.579 174.600 -0.030 0.000 0.986 96 S CA 0.466 58.654 58.200 -0.020 0.000 0.929 96 S CB -0.824 62.365 63.200 -0.019 0.000 0.769 96 S HN 0.232 nan 8.310 nan 0.000 0.529 97 T N 4.613 119.151 114.554 -0.028 0.000 2.870 97 T HA 0.227 4.572 4.350 -0.007 0.000 0.300 97 T C -2.327 172.260 174.700 -0.189 0.000 0.989 97 T CA -0.920 61.147 62.100 -0.054 0.000 1.139 97 T CB 0.469 69.328 68.868 -0.016 0.000 0.920 97 T HN 0.061 nan 8.240 nan 0.000 0.537 98 P HA 0.027 nan 4.420 nan 0.000 0.266 98 P C 0.033 176.943 177.300 -0.649 0.000 1.193 98 P CA -0.265 62.537 63.100 -0.496 0.000 0.770 98 P CB 0.361 31.696 31.700 -0.609 0.000 0.836 99 N N 2.230 120.765 118.700 -0.275 0.000 2.739 99 N HA 0.052 4.788 4.740 -0.007 0.000 0.266 99 N C 0.468 176.000 175.510 0.036 0.000 1.168 99 N CA 0.066 53.097 53.050 -0.032 0.000 1.055 99 N CB -0.725 37.823 38.487 0.101 0.000 1.393 99 N HN 0.184 nan 8.380 nan 0.000 0.514 100 F N 1.086 121.167 119.950 0.218 0.000 2.202 100 F HA -0.126 4.397 4.527 -0.006 0.000 0.301 100 F C 1.694 177.603 175.800 0.181 0.000 1.082 100 F CA 0.918 59.011 58.000 0.155 0.000 1.313 100 F CB -0.543 38.532 39.000 0.124 0.000 1.024 100 F HN 0.391 nan 8.300 nan 0.000 0.495 101 F N -1.296 118.905 119.950 0.419 0.000 2.171 101 F HA -0.238 4.286 4.527 -0.006 0.000 0.300 101 F C 2.482 178.412 175.800 0.217 0.000 1.090 101 F CA 1.374 59.540 58.000 0.277 0.000 1.293 101 F CB -0.556 38.542 39.000 0.164 0.000 1.013 101 F HN 0.084 nan 8.300 nan 0.000 0.486 102 W N 0.466 121.900 121.300 0.223 0.000 2.436 102 W HA -0.142 4.514 4.660 -0.007 0.000 0.284 102 W C 1.699 178.300 176.519 0.137 0.000 1.225 102 W CA 1.143 58.564 57.345 0.127 0.000 1.271 102 W CB -0.267 29.211 29.460 0.031 0.000 1.114 102 W HN 0.036 nan 8.180 nan 0.000 0.559 103 L N 0.745 121.986 121.223 0.030 0.000 2.093 103 L HA -0.169 4.167 4.340 -0.007 0.000 0.208 103 L C 2.816 179.551 176.870 -0.224 0.000 1.085 103 L CA 1.339 56.054 54.840 -0.209 0.000 0.755 103 L CB -1.148 40.716 42.059 -0.325 0.000 0.904 103 L HN -0.113 nan 8.230 nan 0.000 0.435 104 A N -0.394 122.386 122.820 -0.067 0.000 1.898 104 A HA -0.263 4.052 4.320 -0.007 0.000 0.216 104 A C 2.172 179.740 177.584 -0.026 0.000 1.181 104 A CA 1.249 53.268 52.037 -0.030 0.000 0.620 104 A CB -0.990 18.011 19.000 0.003 0.000 0.819 104 A HN 0.678 nan 8.150 nan 0.000 0.442 105 W N 0.756 121.918 121.300 -0.231 0.000 2.335 105 W HA -0.221 4.435 4.660 -0.007 0.000 0.311 105 W C 1.915 178.220 176.519 -0.358 0.000 1.213 105 W CA 2.045 59.202 57.345 -0.314 0.000 1.274 105 W CB -0.213 28.878 29.460 -0.615 0.000 1.148 105 W HN 0.394 nan 8.180 nan 0.000 0.498 106 Q N 0.359 119.866 119.800 -0.487 0.000 2.124 106 Q HA -0.148 4.188 4.340 -0.007 0.000 0.202 106 Q C 2.258 178.093 176.000 -0.275 0.000 0.977 106 Q CA 1.791 57.343 55.803 -0.419 0.000 0.850 106 Q CB -1.160 27.405 28.738 -0.287 0.000 0.901 106 Q HN 0.385 nan 8.270 nan 0.000 0.429 107 A N 1.827 124.547 122.820 -0.168 0.000 2.239 107 A HA -0.133 4.183 4.320 -0.007 0.000 0.209 107 A C 1.952 179.519 177.584 -0.028 0.000 1.171 107 A CA 0.622 52.675 52.037 0.025 0.000 0.768 107 A CB -0.556 18.488 19.000 0.074 0.000 0.790 107 A HN 0.434 nan 8.150 nan 0.000 0.478 108 R N -0.354 120.008 120.500 -0.229 0.000 2.249 108 R HA -0.156 4.179 4.340 -0.007 0.000 0.230 108 R C 0.594 176.769 176.300 -0.208 0.000 1.121 108 R CA 1.676 57.629 56.100 -0.246 0.000 0.997 108 R CB -0.673 29.319 30.300 -0.513 0.000 0.867 108 R HN 0.254 nan 8.270 nan 0.000 0.465 109 D N 0.254 120.499 120.400 -0.258 0.000 2.263 109 D HA -0.018 4.617 4.640 -0.007 0.000 0.208 109 D C 0.076 176.163 176.300 -0.354 0.000 0.971 109 D CA 0.777 54.597 54.000 -0.299 0.000 0.867 109 D CB -0.049 40.533 40.800 -0.364 0.000 0.929 109 D HN 0.075 nan 8.370 nan 0.000 0.492 113 K N 1.670 122.075 120.400 0.008 0.000 2.057 113 K HA -0.027 4.289 4.320 -0.007 0.000 0.207 113 K C 1.862 178.523 176.600 0.102 0.000 1.049 113 K CA 1.481 57.776 56.287 0.012 0.000 0.931 113 K CB -0.133 32.334 32.500 -0.055 0.000 0.714 113 K HN 0.048 nan 8.250 nan 0.000 0.440 114 K N 0.374 120.887 120.400 0.188 0.000 2.217 114 K HA -0.129 4.186 4.320 -0.007 0.000 0.202 114 K C 1.805 178.538 176.600 0.221 0.000 1.051 114 K CA 0.949 57.366 56.287 0.216 0.000 0.952 114 K CB -0.264 32.410 32.500 0.291 0.000 0.736 114 K HN 0.093 nan 8.250 nan 0.000 0.453 115 Y N -0.162 120.177 120.300 0.066 0.000 2.395 115 Y HA 0.108 4.654 4.550 -0.008 0.000 0.293 115 Y C 1.344 177.259 175.900 0.025 0.000 1.123 115 Y CA 1.107 59.233 58.100 0.042 0.000 1.227 115 Y CB 0.014 38.494 38.460 0.034 0.000 1.012 115 Y HN 0.282 nan 8.280 nan 0.000 0.552 116 G N 0.133 108.938 108.800 0.009 0.000 2.176 116 G HA2 -0.237 3.718 3.960 -0.007 0.000 0.253 116 G HA3 -0.237 3.718 3.960 -0.007 0.000 0.253 116 G C 0.006 174.827 174.900 -0.132 0.000 0.979 116 G CA 0.392 45.440 45.100 -0.088 0.000 0.641 116 G HN 0.650 nan 8.290 nan 0.000 0.530 117 Q N -1.519 118.211 119.800 -0.116 0.000 2.687 117 Q HA 0.615 4.951 4.340 -0.007 0.000 0.295 117 Q C -3.405 172.627 176.000 0.053 0.000 0.920 117 Q CA -1.997 53.761 55.803 -0.076 0.000 0.766 117 Q CB 1.184 29.820 28.738 -0.169 0.000 1.467 117 Q HN 0.077 nan 8.270 nan 0.000 0.415 118 P HA 0.080 nan 4.420 nan 0.000 0.267 118 P C -0.908 176.471 177.300 0.132 0.000 1.209 118 P CA -0.063 63.073 63.100 0.060 0.000 0.763 118 P CB 0.674 32.388 31.700 0.023 0.000 0.816 119 V N 7.376 127.352 119.914 0.103 0.000 2.406 119 V HA 0.214 4.329 4.120 -0.007 0.000 0.272 119 V C -1.817 174.286 176.094 0.015 0.000 1.043 119 V CA -1.604 60.736 62.300 0.067 0.000 0.915 119 V CB 0.707 32.523 31.823 -0.013 0.000 0.988 119 V HN 0.545 nan 8.190 nan 0.000 0.466 120 P HA 0.120 nan 4.420 nan 0.000 0.268 120 P C 0.375 177.691 177.300 0.026 0.000 1.204 120 P CA -0.144 62.973 63.100 0.028 0.000 0.768 120 P CB 0.559 32.279 31.700 0.034 0.000 0.842 121 D N 2.094 122.527 120.400 0.055 0.000 2.158 121 D HA -0.178 4.457 4.640 -0.007 0.000 0.197 121 D C 1.635 178.043 176.300 0.181 0.000 0.995 121 D CA 1.369 55.454 54.000 0.142 0.000 0.846 121 D CB -0.126 40.830 40.800 0.260 0.000 0.941 121 D HN 0.410 nan 8.370 nan 0.000 0.456 122 R N 0.210 120.770 120.500 0.100 0.000 2.241 122 R HA 0.042 4.377 4.340 -0.007 0.000 0.224 122 R C 1.912 178.252 176.300 0.066 0.000 1.101 122 R CA 0.898 57.041 56.100 0.072 0.000 0.995 122 R CB -0.046 30.272 30.300 0.030 0.000 0.870 122 R HN 0.096 nan 8.270 nan 0.000 0.463 123 A N 0.701 123.553 122.820 0.052 0.000 2.132 123 A HA 0.104 4.420 4.320 -0.007 0.000 0.213 123 A C 0.909 178.523 177.584 0.051 0.000 1.154 123 A CA 0.109 52.161 52.037 0.025 0.000 0.753 123 A CB 0.452 19.437 19.000 -0.024 0.000 0.826 123 A HN -0.007 nan 8.150 nan 0.000 0.469 124 V N 1.247 121.223 119.914 0.103 0.000 2.644 124 V HA 0.534 4.650 4.120 -0.007 0.000 0.295 124 V C 0.256 176.500 176.094 0.251 0.000 1.053 124 V CA 0.172 62.558 62.300 0.143 0.000 0.987 124 V CB 1.328 33.195 31.823 0.074 0.000 1.006 124 V HN 0.529 nan 8.190 nan 0.000 0.472 125 S N 4.066 119.908 115.700 0.237 0.000 2.541 125 S HA 0.813 5.279 4.470 -0.007 0.000 0.271 125 S C -1.310 173.464 174.600 0.291 0.000 1.133 125 S CA -0.885 57.474 58.200 0.264 0.000 0.876 125 S CB 1.497 64.800 63.200 0.173 0.000 1.105 125 S HN 0.463 nan 8.310 nan 0.000 0.470 126 L N 1.644 123.079 121.223 0.352 0.000 2.365 126 L HA 0.947 5.282 4.340 -0.007 0.000 0.273 126 L C -0.164 176.952 176.870 0.409 0.000 1.000 126 L CA -0.820 54.237 54.840 0.363 0.000 0.819 126 L CB 1.878 44.216 42.059 0.465 0.000 1.284 126 L HN 1.043 nan 8.230 nan 0.000 0.418 127 A N 3.732 126.736 122.820 0.306 0.000 2.574 127 A HA 0.822 5.138 4.320 -0.007 0.000 0.297 127 A C -1.598 176.117 177.584 0.218 0.000 1.062 127 A CA -0.403 51.824 52.037 0.317 0.000 0.686 127 A CB 1.914 21.063 19.000 0.248 0.000 1.285 127 A HN 0.714 nan 8.150 nan 0.000 0.403 128 I N 1.741 122.437 120.570 0.211 0.000 2.582 128 I HA 0.448 4.614 4.170 -0.007 0.000 0.292 128 I C -1.288 174.870 176.117 0.069 0.000 1.066 128 I CA -0.774 60.541 61.300 0.025 0.000 1.053 128 I CB 1.838 39.787 38.000 -0.085 0.000 1.241 128 I HN 0.702 nan 8.210 nan 0.000 0.421 129 N N 4.726 123.419 118.700 -0.011 0.000 2.492 129 N HA 0.353 5.089 4.740 -0.007 0.000 0.289 129 N C -0.363 175.141 175.510 -0.010 0.000 1.133 129 N CA -0.423 52.637 53.050 0.017 0.000 0.961 129 N CB 1.879 40.387 38.487 0.034 0.000 1.186 129 N HN 0.693 nan 8.380 nan 0.000 0.493 130 S N 0.350 116.059 115.700 0.016 0.000 2.640 130 S HA 0.202 4.668 4.470 -0.007 0.000 0.262 130 S C 1.264 175.868 174.600 0.007 0.000 1.232 130 S CA -0.441 57.770 58.200 0.017 0.000 0.988 130 S CB 1.227 64.431 63.200 0.006 0.000 1.034 130 S HN 0.600 nan 8.310 nan 0.000 0.569 131 R N -0.007 120.501 120.500 0.012 0.000 2.096 131 R HA -0.091 4.245 4.340 -0.007 0.000 0.235 131 R C 2.159 178.468 176.300 0.014 0.000 1.127 131 R CA 1.899 58.009 56.100 0.018 0.000 0.968 131 R CB -1.074 29.238 30.300 0.019 0.000 0.861 131 R HN 0.945 nan 8.270 nan 0.000 0.440 132 T N -3.828 110.725 114.554 -0.001 0.000 3.118 132 T HA 0.059 4.405 4.350 -0.007 0.000 0.260 132 T C 1.346 176.045 174.700 -0.001 0.000 1.139 132 T CA 0.767 62.863 62.100 -0.007 0.000 1.085 132 T CB 0.615 69.466 68.868 -0.027 0.000 0.934 132 T HN 0.284 nan 8.240 nan 0.000 0.518 133 G N 1.494 110.298 108.800 0.006 0.000 3.575 133 G HA2 0.413 4.369 3.960 -0.007 0.000 0.273 133 G HA3 0.413 4.369 3.960 -0.007 0.000 0.273 133 G C 0.242 175.170 174.900 0.047 0.000 1.053 133 G CA -0.852 44.259 45.100 0.018 0.000 0.803 133 G HN 0.705 nan 8.290 nan 0.000 0.528 134 R N -1.920 118.614 120.500 0.056 0.000 2.817 134 R HA 0.648 4.983 4.340 -0.007 0.000 0.268 134 R C 0.249 176.601 176.300 0.087 0.000 1.027 134 R CA 0.011 56.172 56.100 0.101 0.000 0.928 134 R CB 0.808 31.174 30.300 0.109 0.000 1.228 134 R HN -0.015 nan 8.270 nan 0.000 0.469 135 T N -2.976 111.641 114.554 0.105 0.000 2.954 135 T HA 0.162 4.508 4.350 -0.007 0.000 0.252 135 T C -0.093 174.642 174.700 0.058 0.000 0.983 135 T CA -0.171 61.967 62.100 0.064 0.000 0.941 135 T CB 0.361 69.255 68.868 0.044 0.000 1.141 135 T HN 0.389 nan 8.240 nan 0.000 0.500 136 Q N 2.125 121.978 119.800 0.089 0.000 2.271 136 Q HA 0.445 4.780 4.340 -0.007 0.000 0.258 136 Q C -0.593 175.483 176.000 0.126 0.000 0.936 136 Q CA -0.341 55.495 55.803 0.054 0.000 0.909 136 Q CB 1.434 30.111 28.738 -0.101 0.000 1.253 136 Q HN 0.261 nan 8.270 nan 0.000 0.440 137 N N 1.760 120.517 118.700 0.094 0.000 2.455 137 N HA 0.027 4.762 4.740 -0.007 0.000 0.258 137 N C -0.872 174.734 175.510 0.159 0.000 1.158 137 N CA 0.074 53.189 53.050 0.108 0.000 0.893 137 N CB 0.012 38.543 38.487 0.072 0.000 1.173 137 N HN 0.438 nan 8.380 nan 0.000 0.503 138 H N -0.385 118.723 119.070 0.065 0.000 2.823 138 H HA 0.207 4.761 4.556 -0.004 0.000 0.332 138 H C -0.753 174.669 175.328 0.156 0.000 0.980 138 H CA -0.821 55.261 56.048 0.057 0.000 1.286 138 H CB 0.391 30.149 29.762 -0.008 0.000 1.541 138 H HN 0.014 nan 8.280 nan 0.000 0.521 139 F N 7.352 127.079 119.950 -0.372 0.000 2.439 139 F HA -0.027 4.495 4.527 -0.009 0.000 0.417 139 F C -0.297 175.367 175.800 -0.226 0.000 0.957 139 F CA 1.138 58.925 58.000 -0.355 0.000 1.146 139 F CB 0.072 38.720 39.000 -0.587 0.000 0.911 139 F HN 0.642 nan 8.300 nan 0.000 0.531 140 H N 6.323 124.989 119.070 -0.672 0.000 3.026 140 H HA 0.440 4.992 4.556 -0.006 0.000 0.352 140 H C -1.375 173.586 175.328 -0.611 0.000 1.090 140 H CA -1.198 54.552 56.048 -0.496 0.000 1.268 140 H CB 0.399 29.965 29.762 -0.327 0.000 1.816 140 H HN 0.565 nan 8.280 nan 0.000 0.518 141 I N 3.751 124.065 120.570 -0.427 0.000 2.359 141 I HA 0.142 4.307 4.170 -0.007 0.000 0.294 141 I C 0.206 176.201 176.117 -0.204 0.000 0.987 141 I CA -0.667 60.413 61.300 -0.368 0.000 1.225 141 I CB 1.099 38.881 38.000 -0.362 0.000 1.366 141 I HN 0.496 nan 8.210 nan 0.000 0.466 142 H N 7.356 126.407 119.070 -0.031 0.000 2.723 142 H HA 0.369 4.921 4.556 -0.007 0.000 0.294 142 H C -0.407 174.981 175.328 0.099 0.000 1.079 142 H CA -0.153 55.932 56.048 0.063 0.000 1.411 142 H CB 1.045 30.879 29.762 0.120 0.000 1.439 142 H HN 0.377 nan 8.280 nan 0.000 0.474 143 I N 2.872 123.561 120.570 0.200 0.000 2.306 143 I HA 0.144 4.310 4.170 -0.007 0.000 0.288 143 I C 0.492 176.738 176.117 0.215 0.000 1.036 143 I CA 0.154 61.571 61.300 0.195 0.000 1.221 143 I CB 0.878 38.969 38.000 0.152 0.000 1.385 143 I HN 0.390 nan 8.210 nan 0.000 0.472 144 S N 4.245 120.078 115.700 0.221 0.000 2.843 144 S HA 0.504 4.969 4.470 -0.007 0.000 0.301 144 S C -0.975 173.714 174.600 0.149 0.000 1.206 144 S CA -0.497 57.833 58.200 0.217 0.000 0.875 144 S CB 1.136 64.566 63.200 0.383 0.000 1.248 144 S HN 0.556 nan 8.310 nan 0.000 0.555 145 c N 1.955 120.620 118.600 0.109 0.000 2.536 145 c HA 0.546 5.112 4.570 -0.007 0.000 0.396 145 c C 0.772 174.873 174.090 0.018 0.000 1.279 145 c CA -0.578 55.774 56.329 0.039 0.000 2.148 145 c CB -0.781 41.725 42.510 -0.007 0.000 2.584 145 c HN 0.705 nan 8.230 nan 0.000 0.579 146 I N 2.453 123.034 120.570 0.020 0.000 2.581 146 I HA 0.265 4.430 4.170 -0.007 0.000 0.288 146 I C 0.618 176.718 176.117 -0.028 0.000 1.047 146 I CA -0.300 61.003 61.300 0.005 0.000 1.374 146 I CB 0.443 38.459 38.000 0.027 0.000 1.423 146 I HN 0.687 nan 8.210 nan 0.000 0.549 147 R N 6.754 127.225 120.500 -0.047 0.000 2.594 147 R HA 0.141 4.477 4.340 -0.007 0.000 0.272 147 R C -1.815 174.461 176.300 -0.040 0.000 1.074 147 R CA -1.035 55.032 56.100 -0.054 0.000 1.105 147 R CB 0.149 30.409 30.300 -0.066 0.000 1.008 147 R HN 0.460 nan 8.270 nan 0.000 0.472 148 P HA -0.186 nan 4.420 nan 0.000 0.217 148 P C 0.453 177.735 177.300 -0.031 0.000 1.150 148 P CA 1.267 64.350 63.100 -0.028 0.000 0.832 148 P CB 0.163 31.849 31.700 -0.024 0.000 0.787 149 D N -0.706 119.672 120.400 -0.037 0.000 2.144 149 D HA -0.110 4.526 4.640 -0.007 0.000 0.200 149 D C 1.786 178.058 176.300 -0.048 0.000 0.978 149 D CA 1.095 55.072 54.000 -0.039 0.000 0.833 149 D CB -1.353 39.421 40.800 -0.042 0.000 0.961 149 D HN 0.031 nan 8.370 nan 0.000 0.470 150 V N 0.508 120.388 119.914 -0.057 0.000 2.427 150 V HA -0.194 3.922 4.120 -0.007 0.000 0.248 150 V C 2.738 178.801 176.094 -0.052 0.000 1.051 150 V CA 1.689 63.947 62.300 -0.070 0.000 1.048 150 V CB -0.702 31.070 31.823 -0.086 0.000 0.666 150 V HN 0.129 nan 8.190 nan 0.000 0.456 151 R N 0.954 121.432 120.500 -0.037 0.000 2.083 151 R HA -0.221 4.115 4.340 -0.007 0.000 0.237 151 R C 2.224 178.508 176.300 -0.027 0.000 1.137 151 R CA 2.360 58.445 56.100 -0.025 0.000 0.951 151 R CB -0.563 29.728 30.300 -0.016 0.000 0.851 151 R HN 0.642 nan 8.270 nan 0.000 0.434 152 E N -0.334 119.849 120.200 -0.028 0.000 2.072 152 E HA -0.213 4.132 4.350 -0.007 0.000 0.191 152 E C 2.000 178.583 176.600 -0.029 0.000 0.985 152 E CA 1.224 57.608 56.400 -0.026 0.000 0.801 152 E CB 0.008 29.694 29.700 -0.023 0.000 0.750 152 E HN 0.495 nan 8.360 nan 0.000 0.452 153 Q N 0.141 119.919 119.800 -0.036 0.000 2.084 153 Q HA -0.152 4.184 4.340 -0.007 0.000 0.202 153 Q C 2.305 178.283 176.000 -0.037 0.000 0.978 153 Q CA 1.480 57.261 55.803 -0.037 0.000 0.844 153 Q CB -0.017 28.692 28.738 -0.049 0.000 0.898 153 Q HN 0.355 nan 8.270 nan 0.000 0.426 154 L N 0.371 121.569 121.223 -0.041 0.000 2.027 154 L HA -0.198 4.138 4.340 -0.007 0.000 0.206 154 L C 1.774 178.623 176.870 -0.036 0.000 1.074 154 L CA 0.877 55.694 54.840 -0.039 0.000 0.745 154 L CB -0.397 41.638 42.059 -0.041 0.000 0.898 154 L HN 0.207 nan 8.230 nan 0.000 0.433 155 D N 0.133 120.513 120.400 -0.033 0.000 2.123 155 D HA -0.176 4.460 4.640 -0.007 0.000 0.196 155 D C 1.831 178.114 176.300 -0.028 0.000 0.992 155 D CA 1.096 55.077 54.000 -0.032 0.000 0.833 155 D CB -0.374 40.409 40.800 -0.027 0.000 0.954 155 D HN 0.253 nan 8.370 nan 0.000 0.455 156 N N 0.516 119.201 118.700 -0.025 0.000 2.453 156 N HA -0.068 4.667 4.740 -0.007 0.000 0.183 156 N C 0.681 176.179 175.510 -0.021 0.000 1.041 156 N CA 0.361 53.398 53.050 -0.021 0.000 0.900 156 N CB -0.093 38.383 38.487 -0.019 0.000 0.961 156 N HN 0.271 nan 8.380 nan 0.000 0.443 157 N N 0.438 119.125 118.700 -0.023 0.000 2.328 157 N HA 0.061 4.797 4.740 -0.007 0.000 0.247 157 N C 1.096 176.590 175.510 -0.027 0.000 1.165 157 N CA -0.151 52.886 53.050 -0.021 0.000 0.873 157 N CB 0.556 39.033 38.487 -0.016 0.000 1.125 157 N HN 0.040 nan 8.380 nan 0.000 0.513 158 L N 1.555 122.759 121.223 -0.032 0.000 2.013 158 L HA -0.132 4.204 4.340 -0.007 0.000 0.212 158 L C 2.159 179.006 176.870 -0.038 0.000 1.073 158 L CA 1.922 56.738 54.840 -0.040 0.000 0.753 158 L CB -0.416 41.619 42.059 -0.041 0.000 0.890 158 L HN 0.115 nan 8.230 nan 0.000 0.432 159 A N -1.075 121.727 122.820 -0.030 0.000 2.119 159 A HA -0.100 4.215 4.320 -0.007 0.000 0.217 159 A C 1.827 179.396 177.584 -0.025 0.000 1.153 159 A CA 1.394 53.415 52.037 -0.027 0.000 0.692 159 A CB -0.626 18.361 19.000 -0.021 0.000 0.799 159 A HN 0.650 nan 8.150 nan 0.000 0.458 160 N N -0.457 118.229 118.700 -0.023 0.000 2.325 160 N HA 0.146 4.882 4.740 -0.007 0.000 0.182 160 N C -0.053 175.443 175.510 -0.024 0.000 1.088 160 N CA 0.289 53.328 53.050 -0.017 0.000 0.879 160 N CB 0.342 38.824 38.487 -0.008 0.000 0.983 160 N HN 0.435 nan 8.380 nan 0.000 0.471 161 I N 1.826 122.373 120.570 -0.037 0.000 2.291 161 I HA 0.059 4.224 4.170 -0.007 0.000 0.292 161 I C 0.706 176.777 176.117 -0.076 0.000 1.064 161 I CA -0.247 61.019 61.300 -0.057 0.000 1.269 161 I CB 0.601 38.562 38.000 -0.066 0.000 1.418 161 I HN -0.034 nan 8.210 nan 0.000 0.485 162 S N 3.034 118.684 115.700 -0.083 0.000 2.748 162 S HA 0.291 4.757 4.470 -0.007 0.000 0.299 162 S C 1.089 175.604 174.600 -0.143 0.000 1.119 162 S CA -0.086 58.059 58.200 -0.091 0.000 0.997 162 S CB 1.442 64.607 63.200 -0.059 0.000 1.223 162 S HN 0.592 nan 8.310 nan 0.000 0.541 163 S N -0.287 115.336 115.700 -0.128 0.000 2.561 163 S HA 0.136 4.602 4.470 -0.007 0.000 0.225 163 S C 0.468 174.960 174.600 -0.180 0.000 0.977 163 S CA -0.220 57.880 58.200 -0.166 0.000 0.926 163 S CB -0.403 62.731 63.200 -0.110 0.000 0.769 163 S HN 0.536 nan 8.310 nan 0.000 0.533 164 R N 0.871 121.300 120.500 -0.119 0.000 2.346 164 R HA 0.282 4.618 4.340 -0.007 0.000 0.311 164 R C -1.193 175.089 176.300 -0.029 0.000 0.983 164 R CA -0.645 55.431 56.100 -0.040 0.000 0.880 164 R CB 0.465 30.775 30.300 0.017 0.000 1.100 164 R HN 0.400 nan 8.270 nan 0.000 0.453 165 W N 4.008 125.298 121.300 -0.016 0.000 2.264 165 W HA 0.215 4.871 4.660 -0.008 0.000 0.331 165 W C 0.266 176.789 176.519 0.005 0.000 1.364 165 W CA 0.268 57.607 57.345 -0.011 0.000 1.253 165 W CB 0.220 29.667 29.460 -0.022 0.000 1.215 165 W HN 0.253 nan 8.180 nan 0.000 0.561 166 L N 4.912 126.269 121.223 0.224 0.000 2.505 166 L HA 0.349 4.685 4.340 -0.007 0.000 0.259 166 L C -2.353 174.607 176.870 0.151 0.000 0.952 166 L CA -2.553 52.377 54.840 0.149 0.000 0.840 166 L CB 2.321 44.429 42.059 0.082 0.000 1.358 166 L HN 0.066 nan 8.230 nan 0.000 0.409 167 P HA -0.010 nan 4.420 nan 0.000 0.262 167 P C -0.625 176.743 177.300 0.114 0.000 1.182 167 P CA -0.210 62.970 63.100 0.133 0.000 0.761 167 P CB 0.377 32.139 31.700 0.103 0.000 0.795 168 L N 7.602 128.906 121.223 0.135 0.000 2.462 168 L HA 0.248 4.583 4.340 -0.007 0.000 0.272 168 L C -2.135 174.778 176.870 0.071 0.000 1.166 168 L CA -1.675 53.221 54.840 0.093 0.000 0.880 168 L CB -0.315 41.804 42.059 0.100 0.000 1.142 168 L HN 0.302 nan 8.230 nan 0.000 0.473 169 P HA 0.232 nan 4.420 nan 0.000 0.265 169 P C 0.545 177.862 177.300 0.027 0.000 1.222 169 P CA 0.916 64.036 63.100 0.034 0.000 0.767 169 P CB 0.637 32.349 31.700 0.020 0.000 0.801 170 G N 2.650 111.470 108.800 0.033 0.000 2.232 170 G HA2 -0.004 3.952 3.960 -0.007 0.000 0.226 170 G HA3 -0.004 3.952 3.960 -0.007 0.000 0.226 170 G C 0.610 175.531 174.900 0.035 0.000 0.996 170 G CA 0.158 45.272 45.100 0.023 0.000 0.626 170 G HN 0.964 nan 8.290 nan 0.000 0.509 171 G N -0.799 108.040 108.800 0.064 0.000 2.752 171 G HA2 0.100 4.055 3.960 -0.007 0.000 0.234 171 G HA3 0.100 4.055 3.960 -0.007 0.000 0.234 171 G C -0.317 174.600 174.900 0.030 0.000 1.367 171 G CA 0.064 45.232 45.100 0.114 0.000 0.879 171 G HN 1.408 nan 8.290 nan 0.000 0.563 172 L N 0.016 121.254 121.223 0.024 0.000 2.431 172 L HA 0.639 4.975 4.340 -0.007 0.000 0.266 172 L C 0.772 177.605 176.870 -0.062 0.000 0.978 172 L CA -1.122 53.629 54.840 -0.148 0.000 0.822 172 L CB 2.124 43.865 42.059 -0.529 0.000 1.310 172 L HN 0.760 nan 8.230 nan 0.000 0.409 173 R N 1.791 122.228 120.500 -0.105 0.000 3.758 173 R HA -0.212 4.124 4.340 -0.007 0.000 0.299 173 R C 0.858 176.966 176.300 -0.319 0.000 1.182 173 R CA 0.902 56.910 56.100 -0.152 0.000 0.809 173 R CB -2.374 27.871 30.300 -0.092 0.000 1.249 173 R HN 1.221 nan 8.270 nan 0.000 0.497 174 G N -0.866 107.813 108.800 -0.201 0.000 2.143 174 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.249 174 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.249 174 G C -0.091 174.716 174.900 -0.155 0.000 0.981 174 G CA 0.725 45.704 45.100 -0.202 0.000 0.665 174 G HN 0.601 nan 8.290 nan 0.000 0.528 175 H N 0.217 119.368 119.070 0.135 0.000 2.621 175 H HA 0.517 5.068 4.556 -0.007 0.000 0.360 175 H C 0.084 175.546 175.328 0.224 0.000 1.163 175 H CA -0.883 55.261 56.048 0.160 0.000 1.194 175 H CB 1.139 31.021 29.762 0.199 0.000 1.649 175 H HN 0.435 nan 8.280 nan 0.000 0.532 176 E N 1.289 121.644 120.200 0.258 0.000 2.316 176 E HA 0.183 4.528 4.350 -0.007 0.000 0.275 176 E C -0.848 175.861 176.600 0.182 0.000 1.029 176 E CA 0.072 56.589 56.400 0.194 0.000 0.871 176 E CB 0.724 30.477 29.700 0.088 0.000 1.022 176 E HN 0.336 nan 8.360 nan 0.000 0.418 177 Y N 1.925 122.292 120.300 0.112 0.000 2.346 177 Y HA 0.256 4.801 4.550 -0.008 0.000 0.332 177 Y C -0.267 175.726 175.900 0.155 0.000 0.985 177 Y CA -0.651 57.529 58.100 0.133 0.000 1.112 177 Y CB 1.048 39.581 38.460 0.122 0.000 1.170 177 Y HN 0.355 nan 8.280 nan 0.000 0.447 178 L N 3.861 125.256 121.223 0.286 0.000 2.397 178 L HA 0.663 4.998 4.340 -0.007 0.000 0.271 178 L C 0.192 177.335 176.870 0.454 0.000 1.148 178 L CA -0.419 54.628 54.840 0.346 0.000 0.825 178 L CB 0.723 42.985 42.059 0.338 0.000 1.117 178 L HN 0.727 nan 8.230 nan 0.000 0.456 179 A N 4.794 127.805 122.820 0.318 0.000 2.413 179 A HA 0.838 5.154 4.320 -0.007 0.000 0.307 179 A C -0.825 176.650 177.584 -0.182 0.000 1.087 179 A CA -0.675 51.426 52.037 0.108 0.000 0.750 179 A CB 1.938 20.973 19.000 0.059 0.000 1.296 179 A HN 0.734 nan 8.150 nan 0.000 0.423 180 R N 0.833 121.034 120.500 -0.498 0.000 2.584 180 R HA 0.341 4.676 4.340 -0.007 0.000 0.276 180 R C -1.022 175.011 176.300 -0.445 0.000 1.046 180 R CA -0.666 55.006 56.100 -0.714 0.000 0.906 180 R CB 1.975 31.305 30.300 -1.616 0.000 1.215 180 R HN 0.908 nan 8.270 nan 0.000 0.449 181 R N 3.057 123.371 120.500 -0.310 0.000 2.357 181 R HA 0.431 4.767 4.340 -0.007 0.000 0.296 181 R C -0.813 175.369 176.300 -0.197 0.000 1.052 181 R CA -0.266 55.715 56.100 -0.198 0.000 0.988 181 R CB 0.896 31.111 30.300 -0.140 0.000 1.025 181 R HN 0.395 nan 8.270 nan 0.000 0.469 182 V N 0.062 119.900 119.914 -0.127 0.000 2.888 182 V HA 0.507 4.623 4.120 -0.007 0.000 0.309 182 V C -0.119 175.968 176.094 -0.011 0.000 1.114 182 V CA -0.969 61.269 62.300 -0.104 0.000 0.940 182 V CB 1.576 33.310 31.823 -0.148 0.000 1.021 182 V HN 0.908 nan 8.190 nan 0.000 0.426 183 T N -0.733 113.799 114.554 -0.036 0.000 2.918 183 T HA 0.457 4.803 4.350 -0.007 0.000 0.283 183 T C 0.793 175.477 174.700 -0.027 0.000 1.001 183 T CA -0.106 61.996 62.100 0.003 0.000 1.041 183 T CB 1.589 70.436 68.868 -0.035 0.000 1.028 183 T HN 0.800 nan 8.240 nan 0.000 0.511 184 E N 0.979 121.193 120.200 0.024 0.000 2.118 184 E HA -0.187 4.159 4.350 -0.007 0.000 0.195 184 E C 2.451 178.861 176.600 -0.316 0.000 0.992 184 E CA 1.666 57.971 56.400 -0.158 0.000 0.804 184 E CB -0.321 29.377 29.700 -0.002 0.000 0.741 184 E HN 0.868 nan 8.360 nan 0.000 0.458 185 S N 1.303 116.895 115.700 -0.180 0.000 2.370 185 S HA -0.224 4.242 4.470 -0.007 0.000 0.226 185 S C 1.886 176.368 174.600 -0.197 0.000 1.033 185 S CA 1.276 59.369 58.200 -0.178 0.000 1.011 185 S CB -0.343 62.795 63.200 -0.103 0.000 0.852 185 S HN 0.263 nan 8.310 nan 0.000 0.457 186 E N 0.851 120.949 120.200 -0.170 0.000 2.072 186 E HA -0.010 4.336 4.350 -0.007 0.000 0.191 186 E C 2.053 178.532 176.600 -0.202 0.000 0.985 186 E CA 0.920 57.227 56.400 -0.154 0.000 0.801 186 E CB -0.221 29.404 29.700 -0.125 0.000 0.750 186 E HN 0.330 nan 8.360 nan 0.000 0.452 187 L N 0.682 121.733 121.223 -0.287 0.000 2.127 187 L HA -0.125 4.211 4.340 -0.007 0.000 0.211 187 L C 2.454 179.089 176.870 -0.391 0.000 1.089 187 L CA 1.158 55.794 54.840 -0.339 0.000 0.757 187 L CB -0.884 40.891 42.059 -0.473 0.000 0.899 187 L HN 0.133 nan 8.230 nan 0.000 0.434 188 V N -0.831 118.784 119.914 -0.499 0.000 2.809 188 V HA -0.183 3.933 4.120 -0.007 0.000 0.256 188 V C 2.465 178.424 176.094 -0.225 0.000 1.080 188 V CA 1.040 63.077 62.300 -0.439 0.000 1.102 188 V CB 0.046 31.611 31.823 -0.430 0.000 0.705 188 V HN 0.465 nan 8.190 nan 0.000 0.475 189 Q N 0.126 119.817 119.800 -0.181 0.000 2.089 189 Q HA 0.159 4.494 4.340 -0.007 0.000 0.195 189 Q C 0.837 176.792 176.000 -0.075 0.000 0.963 189 Q CA 1.039 56.777 55.803 -0.109 0.000 0.834 189 Q CB 0.152 28.834 28.738 -0.093 0.000 0.906 189 Q HN 0.457 nan 8.270 nan 0.000 0.452 190 R N -0.064 120.392 120.500 -0.074 0.000 2.808 190 R HA 0.425 4.761 4.340 -0.007 0.000 0.272 190 R C -0.266 176.030 176.300 -0.007 0.000 0.995 190 R CA -0.408 55.677 56.100 -0.025 0.000 0.917 190 R CB 1.531 31.826 30.300 -0.008 0.000 1.217 190 R HN 0.135 nan 8.270 nan 0.000 0.471 191 S N 0.103 115.841 115.700 0.063 0.000 2.672 191 S HA 0.383 4.848 4.470 -0.007 0.000 0.276 191 S C -1.770 172.865 174.600 0.058 0.000 1.207 191 S CA -0.966 57.308 58.200 0.123 0.000 1.002 191 S CB 1.533 64.914 63.200 0.302 0.000 0.998 191 S HN 0.269 nan 8.310 nan 0.000 0.542 192 P HA 0.073 nan 4.420 nan 0.000 0.218 192 P C 0.004 177.219 177.300 -0.142 0.000 1.149 192 P CA 0.759 63.728 63.100 -0.218 0.000 0.817 192 P CB -0.084 31.224 31.700 -0.654 0.000 0.785 197 A N 0.103 122.843 122.820 -0.134 0.000 1.902 197 A HA -0.069 4.247 4.320 -0.007 0.000 0.217 197 A C 1.833 179.382 177.584 -0.058 0.000 1.181 197 A CA 1.828 53.814 52.037 -0.085 0.000 0.623 197 A CB -0.405 18.587 19.000 -0.013 0.000 0.818 197 A HN 0.525 nan 8.150 nan 0.000 0.443 198 E N -0.312 119.877 120.200 -0.018 0.000 2.285 198 E HA -0.084 4.261 4.350 -0.007 0.000 0.194 198 E C 1.599 178.206 176.600 0.012 0.000 0.997 198 E CA 1.122 57.525 56.400 0.005 0.000 0.845 198 E CB -0.048 29.670 29.700 0.030 0.000 0.782 198 E HN 0.816 nan 8.360 nan 0.000 0.491 199 E N -0.040 120.167 120.200 0.011 0.000 2.290 199 E HA 0.029 4.374 4.350 -0.007 0.000 0.199 199 E C 0.559 177.146 176.600 -0.023 0.000 0.912 199 E CA 0.063 56.496 56.400 0.055 0.000 0.924 199 E CB 0.912 30.766 29.700 0.257 0.000 0.901 199 E HN 0.002 nan 8.360 nan 0.000 0.487 200 V N 0.891 120.686 119.914 -0.199 0.000 2.407 200 V HA 0.394 4.509 4.120 -0.007 0.000 0.278 200 V C -2.649 173.376 176.094 -0.114 0.000 1.037 200 V CA -2.831 59.341 62.300 -0.213 0.000 0.900 200 V CB 0.713 32.255 31.823 -0.468 0.000 0.983 200 V HN -0.131 nan 8.190 nan 0.000 0.459 201 P HA 0.070 nan 4.420 nan 0.000 0.261 201 P C 0.291 177.608 177.300 0.028 0.000 1.173 201 P CA 0.600 63.700 63.100 -0.000 0.000 0.760 201 P CB 0.011 31.722 31.700 0.019 0.000 0.783 202 E N 1.039 121.260 120.200 0.035 0.000 2.805 202 E HA -0.330 4.016 4.350 -0.007 0.000 0.266 202 E C 0.852 177.546 176.600 0.157 0.000 1.092 202 E CA 0.711 57.165 56.400 0.091 0.000 0.781 202 E CB -1.845 27.968 29.700 0.188 0.000 1.379 202 E HN 0.552 nan 8.360 nan 0.000 0.433 203 A N 0.373 123.221 122.820 0.046 0.000 2.030 203 A HA 0.037 4.353 4.320 -0.007 0.000 0.215 203 A C 1.963 179.544 177.584 -0.006 0.000 1.164 203 A CA 0.804 52.862 52.037 0.035 0.000 0.697 203 A CB -0.045 18.758 19.000 -0.329 0.000 0.827 203 A HN 0.177 nan 8.150 nan 0.000 0.457 204 R N 0.597 121.064 120.500 -0.054 0.000 2.096 204 R HA -0.162 4.173 4.340 -0.007 0.000 0.235 204 R C 1.637 177.888 176.300 -0.080 0.000 1.127 204 R CA 1.747 57.813 56.100 -0.057 0.000 0.968 204 R CB -0.107 30.160 30.300 -0.055 0.000 0.861 204 R HN 0.849 nan 8.270 nan 0.000 0.440 205 E N -1.018 119.073 120.200 -0.181 0.000 2.463 205 E HA 0.012 4.358 4.350 -0.007 0.000 0.193 205 E C -0.254 176.032 176.600 -0.524 0.000 1.041 205 E CA 0.107 56.295 56.400 -0.352 0.000 0.879 205 E CB 0.211 29.632 29.700 -0.465 0.000 0.997 205 E HN 0.304 nan 8.360 nan 0.000 0.478 209 S N -0.277 115.470 115.700 0.078 0.000 2.603 209 S HA 0.396 4.862 4.470 -0.007 0.000 0.220 209 S C 0.407 174.880 174.600 -0.213 0.000 0.967 209 S CA -0.186 57.960 58.200 -0.091 0.000 0.920 209 S CB -0.224 62.863 63.200 -0.189 0.000 0.773 209 S HN 0.269 nan 8.310 nan 0.000 0.529 210 Y N 0.859 121.154 120.300 -0.008 0.000 2.457 210 Y HA 0.686 5.231 4.550 -0.008 0.000 0.333 210 Y C 0.833 176.737 175.900 0.006 0.000 1.119 210 Y CA -0.522 57.560 58.100 -0.029 0.000 1.143 210 Y CB 1.639 40.081 38.460 -0.030 0.000 1.230 210 Y HN 0.188 nan 8.280 nan 0.000 0.469 211 G N 2.618 111.512 108.800 0.157 0.000 2.495 211 G HA2 0.716 4.672 3.960 -0.007 0.000 0.318 211 G HA3 0.716 4.672 3.960 -0.007 0.000 0.318 211 G C -1.680 173.320 174.900 0.167 0.000 1.257 211 G CA -0.698 44.482 45.100 0.133 0.000 0.962 211 G HN 0.498 nan 8.290 nan 0.000 0.483 212 L N 0.474 121.826 121.223 0.216 0.000 2.371 212 L HA 0.882 5.218 4.340 -0.007 0.000 0.262 212 L C 0.155 177.198 176.870 0.288 0.000 1.006 212 L CA -1.056 53.892 54.840 0.180 0.000 0.818 212 L CB 2.214 44.272 42.059 -0.002 0.000 1.354 212 L HN 0.743 nan 8.230 nan 0.000 0.415 216 R N 2.176 122.638 120.500 -0.063 0.000 2.349 216 R HA 0.573 4.908 4.340 -0.007 0.000 0.299 216 R C -0.157 175.972 176.300 -0.284 0.000 1.027 216 R CA -0.395 55.389 56.100 -0.526 0.000 0.958 216 R CB 1.132 31.005 30.300 -0.712 0.000 1.047 216 R HN 0.794 nan 8.270 nan 0.000 0.468 217 Q N 0.596 120.203 119.800 -0.321 0.000 2.185 217 Q HA 0.119 4.454 4.340 -0.007 0.000 0.225 217 Q C 1.132 177.038 176.000 -0.157 0.000 0.983 217 Q CA -0.138 55.558 55.803 -0.178 0.000 0.950 217 Q CB 1.438 30.089 28.738 -0.145 0.000 1.176 217 Q HN 0.844 nan 8.270 nan 0.000 0.510 218 S N -0.157 115.484 115.700 -0.098 0.000 2.442 218 S HA -0.145 4.320 4.470 -0.007 0.000 0.236 218 S C 0.813 175.370 174.600 -0.072 0.000 1.007 218 S CA 1.558 59.715 58.200 -0.072 0.000 0.965 218 S CB -0.243 62.928 63.200 -0.049 0.000 0.773 218 S HN 0.730 nan 8.310 nan 0.000 0.504 219 D N -0.016 120.332 120.400 -0.086 0.000 2.342 219 D HA 0.208 4.843 4.640 -0.007 0.000 0.221 219 D C 0.278 176.526 176.300 -0.088 0.000 1.101 219 D CA -0.177 53.780 54.000 -0.071 0.000 0.837 219 D CB -0.876 39.888 40.800 -0.061 0.000 0.938 219 D HN 0.317 nan 8.370 nan 0.000 0.508 220 N N -1.091 117.527 118.700 -0.135 0.000 2.965 220 N HA -0.193 4.543 4.740 -0.007 0.000 0.232 220 N C -0.295 175.058 175.510 -0.262 0.000 0.913 220 N CA 1.128 54.069 53.050 -0.181 0.000 0.981 220 N CB -1.419 37.023 38.487 -0.075 0.000 1.077 220 N HN 0.497 nan 8.380 nan 0.000 0.589 221 S N -1.100 114.466 115.700 -0.223 0.000 2.686 221 S HA 0.742 5.208 4.470 -0.007 0.000 0.270 221 S C 0.065 174.453 174.600 -0.354 0.000 1.194 221 S CA -0.533 57.571 58.200 -0.160 0.000 0.990 221 S CB 1.070 64.218 63.200 -0.086 0.000 1.029 221 S HN 0.105 nan 8.310 nan 0.000 0.560 222 F N -1.036 118.823 119.950 -0.153 0.000 2.575 222 F HA 0.695 5.217 4.527 -0.007 0.000 0.330 222 F C -0.002 175.694 175.800 -0.174 0.000 1.056 222 F CA -0.995 56.896 58.000 -0.183 0.000 0.964 222 F CB 1.963 40.822 39.000 -0.234 0.000 1.258 222 F HN 0.512 nan 8.300 nan 0.000 0.484 223 V N 4.096 124.034 119.914 0.040 0.000 2.487 223 V HA 0.589 4.704 4.120 -0.007 0.000 0.298 223 V C -1.151 174.909 176.094 -0.056 0.000 1.028 223 V CA -0.603 61.666 62.300 -0.052 0.000 0.860 223 V CB 1.519 33.311 31.823 -0.053 0.000 0.991 223 V HN 0.587 nan 8.190 nan 0.000 0.427 224 L N 7.225 128.347 121.223 -0.169 0.000 2.309 224 L HA 0.604 4.939 4.340 -0.007 0.000 0.282 224 L C -0.709 176.166 176.870 0.008 0.000 1.036 224 L CA -0.516 54.233 54.840 -0.151 0.000 0.806 224 L CB 1.605 43.491 42.059 -0.289 0.000 1.220 224 L HN 0.468 nan 8.230 nan 0.000 0.429 225 L N 2.932 124.260 121.223 0.174 0.000 2.365 225 L HA 0.851 5.186 4.340 -0.007 0.000 0.273 225 L C -0.342 176.762 176.870 0.389 0.000 1.000 225 L CA -0.504 54.553 54.840 0.361 0.000 0.819 225 L CB 2.062 44.342 42.059 0.368 0.000 1.284 225 L HN 0.695 nan 8.230 nan 0.000 0.418 226 A N 1.336 124.380 122.820 0.374 0.000 2.398 226 A HA 0.766 5.082 4.320 -0.007 0.000 0.301 226 A C -0.789 176.794 177.584 -0.002 0.000 1.041 226 A CA -0.464 51.658 52.037 0.141 0.000 0.711 226 A CB 2.020 20.948 19.000 -0.119 0.000 1.240 226 A HN 0.527 nan 8.150 nan 0.000 0.420 227 T N 1.076 115.539 114.554 -0.151 0.000 2.886 227 T HA 0.563 4.908 4.350 -0.007 0.000 0.292 227 T C -0.910 173.605 174.700 -0.309 0.000 1.012 227 T CA -0.317 61.521 62.100 -0.437 0.000 0.982 227 T CB 1.334 69.520 68.868 -1.136 0.000 1.018 227 T HN 0.809 nan 8.240 nan 0.000 0.451 228 Q N 2.975 122.524 119.800 -0.418 0.000 2.309 228 Q HA 0.500 4.835 4.340 -0.007 0.000 0.264 228 Q C -0.153 175.597 176.000 -0.417 0.000 1.008 228 Q CA -0.952 54.477 55.803 -0.623 0.000 0.853 228 Q CB 1.294 29.521 28.738 -0.851 0.000 1.314 228 Q HN 0.677 nan 8.270 nan 0.000 0.448 229 R N 2.688 122.965 120.500 -0.372 0.000 2.566 229 R HA -0.053 4.283 4.340 -0.007 0.000 0.273 229 R C -0.914 175.243 176.300 -0.238 0.000 0.981 229 R CA 0.819 56.760 56.100 -0.265 0.000 1.091 229 R CB 0.316 30.493 30.300 -0.206 0.000 0.924 229 R HN 0.681 nan 8.270 nan 0.000 0.411 230 N N 4.480 123.061 118.700 -0.198 0.000 2.578 230 N HA -0.011 4.725 4.740 -0.007 0.000 0.282 230 N C 0.185 175.632 175.510 -0.104 0.000 1.119 230 N CA -0.393 52.569 53.050 -0.147 0.000 0.948 230 N CB 1.172 39.577 38.487 -0.137 0.000 1.546 230 N HN 0.489 nan 8.380 nan 0.000 0.525 231 L N 4.775 125.951 121.223 -0.079 0.000 2.012 231 L HA -0.077 4.259 4.340 -0.007 0.000 0.210 231 L C 1.916 178.769 176.870 -0.029 0.000 1.073 231 L CA 1.812 56.622 54.840 -0.051 0.000 0.748 231 L CB -0.621 41.412 42.059 -0.044 0.000 0.891 231 L HN 0.714 nan 8.230 nan 0.000 0.431 232 L N -0.332 120.876 121.223 -0.024 0.000 2.042 232 L HA -0.163 4.172 4.340 -0.007 0.000 0.210 232 L C 2.350 179.232 176.870 0.019 0.000 1.076 232 L CA 2.487 57.324 54.840 -0.004 0.000 0.749 232 L CB -1.173 40.883 42.059 -0.005 0.000 0.893 232 L HN 0.660 nan 8.230 nan 0.000 0.432 233 T N -3.993 110.579 114.554 0.030 0.000 3.144 233 T HA 0.141 4.487 4.350 -0.007 0.000 0.249 233 T C 1.023 175.814 174.700 0.151 0.000 1.089 233 T CA 0.173 62.336 62.100 0.105 0.000 0.989 233 T CB -0.332 68.639 68.868 0.172 0.000 0.992 233 T HN 0.133 nan 8.240 nan 0.000 0.540 234 L N 1.170 122.423 121.223 0.051 0.000 3.717 234 L HA -0.140 4.195 4.340 -0.007 0.000 0.411 234 L C -0.197 176.652 176.870 -0.035 0.000 1.233 234 L CA 0.195 55.057 54.840 0.038 0.000 0.917 234 L CB -1.851 40.262 42.059 0.089 0.000 1.902 234 L HN 0.446 nan 8.230 nan 0.000 0.894 235 N N 0.799 119.367 118.700 -0.221 0.000 2.406 235 N HA 0.226 4.962 4.740 -0.007 0.000 0.251 235 N C 0.968 176.311 175.510 -0.279 0.000 1.069 235 N CA -0.120 52.614 53.050 -0.527 0.000 0.947 235 N CB 0.595 38.718 38.487 -0.606 0.000 1.111 235 N HN 0.356 nan 8.380 nan 0.000 0.497 236 R N 2.861 123.241 120.500 -0.201 0.000 2.334 236 R HA 0.207 4.543 4.340 -0.007 0.000 0.220 236 R C 0.490 176.720 176.300 -0.117 0.000 0.917 236 R CA 0.199 56.229 56.100 -0.116 0.000 1.073 236 R CB 0.149 30.419 30.300 -0.051 0.000 1.056 236 R HN 0.618 nan 8.270 nan 0.000 0.506 237 A N 1.500 124.213 122.820 -0.177 0.000 2.734 237 A HA -0.180 4.135 4.320 -0.007 0.000 0.296 237 A C 0.345 177.900 177.584 -0.048 0.000 1.474 237 A CA 0.918 52.866 52.037 -0.147 0.000 0.735 237 A CB -1.788 17.125 19.000 -0.144 0.000 1.062 237 A HN 0.265 nan 8.150 nan 0.000 0.463 238 S N -0.282 115.411 115.700 -0.011 0.000 2.512 238 S HA 0.609 5.074 4.470 -0.007 0.000 0.291 238 S C 1.368 176.036 174.600 0.114 0.000 1.151 238 S CA 0.619 58.847 58.200 0.046 0.000 1.120 238 S CB 0.292 63.518 63.200 0.043 0.000 1.029 238 S HN 1.833 nan 8.310 nan 0.000 0.485 239 A N 3.225 126.130 122.820 0.142 0.000 2.024 239 A HA -0.113 4.203 4.320 -0.007 0.000 0.220 239 A C 1.851 179.541 177.584 0.177 0.000 1.164 239 A CA 1.696 53.879 52.037 0.243 0.000 0.643 239 A CB -0.597 18.557 19.000 0.257 0.000 0.806 239 A HN 0.875 nan 8.150 nan 0.000 0.451 240 E N 0.656 120.904 120.200 0.079 0.000 2.393 240 E HA -0.255 4.091 4.350 -0.007 0.000 0.201 240 E C 1.721 178.307 176.600 -0.023 0.000 1.025 240 E CA 1.213 57.599 56.400 -0.023 0.000 0.856 240 E CB -0.193 29.375 29.700 -0.220 0.000 0.771 240 E HN 0.898 nan 8.360 nan 0.000 0.526 241 E N 0.803 121.030 120.200 0.046 0.000 2.409 241 E HA -0.180 4.166 4.350 -0.007 0.000 0.198 241 E C 2.033 178.626 176.600 -0.011 0.000 1.024 241 E CA 1.091 57.511 56.400 0.033 0.000 0.861 241 E CB -0.678 29.096 29.700 0.123 0.000 0.788 241 E HN 0.621 nan 8.360 nan 0.000 0.521 242 I N -1.593 118.973 120.570 -0.007 0.000 3.684 242 I HA 0.081 4.247 4.170 -0.007 0.000 0.304 242 I C 0.420 176.497 176.117 -0.067 0.000 1.278 242 I CA -0.391 60.875 61.300 -0.058 0.000 1.272 242 I CB 0.011 37.965 38.000 -0.075 0.000 1.029 242 I HN -0.080 nan 8.210 nan 0.000 0.458 243 Q N 1.786 121.522 119.800 -0.107 0.000 2.226 243 Q HA 0.358 4.693 4.340 -0.007 0.000 0.256 243 Q C -1.033 174.783 176.000 -0.306 0.000 0.962 243 Q CA -0.624 55.071 55.803 -0.180 0.000 0.887 243 Q CB 1.956 30.575 28.738 -0.197 0.000 1.282 243 Q HN 0.174 nan 8.270 nan 0.000 0.449 244 D N -0.012 120.229 120.400 -0.264 0.000 2.420 244 D HA 0.133 4.769 4.640 -0.007 0.000 0.255 244 D C -0.000 176.199 176.300 -0.167 0.000 1.185 244 D CA -0.412 53.456 54.000 -0.220 0.000 0.904 244 D CB 0.432 41.170 40.800 -0.103 0.000 1.102 244 D HN 0.486 nan 8.370 nan 0.000 0.534 245 H N 1.928 120.993 119.070 -0.008 0.000 2.567 245 H HA 0.013 4.565 4.556 -0.006 0.000 0.276 245 H C 0.698 176.021 175.328 -0.008 0.000 1.016 245 H CA 0.632 56.677 56.048 -0.004 0.000 1.186 245 H CB 0.404 30.164 29.762 -0.003 0.000 1.351 245 H HN 0.497 nan 8.280 nan 0.000 0.605 246 Q N -0.469 119.368 119.800 0.061 0.000 2.319 246 Q HA 0.105 4.440 4.340 -0.007 0.000 0.202 246 Q C 0.758 176.765 176.000 0.012 0.000 0.896 246 Q CA -0.111 55.714 55.803 0.038 0.000 0.942 246 Q CB -0.156 28.596 28.738 0.023 0.000 1.083 246 Q HN 0.332 nan 8.270 nan 0.000 0.510 247 c N 2.352 120.951 118.600 -0.002 0.000 3.563 247 c HA -0.149 4.416 4.570 -0.007 0.000 0.284 247 c C 1.652 175.720 174.090 -0.036 0.000 1.356 247 c CA 0.835 57.142 56.329 -0.035 0.000 2.166 247 c CB -1.972 40.493 42.510 -0.074 0.000 1.399 247 c HN 0.517 nan 8.230 nan 0.000 0.583 248 E N 0.420 120.606 120.200 -0.024 0.000 2.418 248 E HA -0.002 4.344 4.350 -0.007 0.000 0.197 248 E C 1.572 178.161 176.600 -0.018 0.000 1.026 248 E CA 0.740 57.131 56.400 -0.015 0.000 0.862 248 E CB -0.040 29.653 29.700 -0.012 0.000 0.799 248 E HN 0.833 nan 8.360 nan 0.000 0.518 249 I N -0.168 120.384 120.570 -0.030 0.000 2.676 249 I HA -0.064 4.101 4.170 -0.007 0.000 0.259 249 I C 0.447 176.548 176.117 -0.026 0.000 1.194 249 I CA 0.233 61.518 61.300 -0.026 0.000 1.473 249 I CB 0.275 38.258 38.000 -0.027 0.000 1.096 249 I HN 0.057 nan 8.210 nan 0.000 0.443 250 L N 0.000 121.193 121.223 -0.049 0.000 2.949 250 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 250 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 250 L CB 0.000 41.932 42.059 -0.212 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502