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 3f06_1_B DATA FIRST_RESID 14 DATA SEQUENCE LVPVYIYSPE YVSMCDSLAK IPKRASMVHS LIEAYALHKQ MRIVKPKVAS DATA SEQUENCE MEEMATFHTD AYLQHLQKVS XXXXXXXXDS IEYGLGYACP ATEGIFDYAA DATA SEQUENCE AIGGATITAA QCLIDGMCKV AINWSGGWHH AKKDEASGFC YLNDAVLGIL DATA SEQUENCE RLRRKFERIL YVDLDLHHGD GVEDAFSFTS KVMTVSLHKF SPGFFPGTGD DATA SEQUENCE VSDVGLGKGR YYSVNVPIQD GIQDEKYYQI CESVLKEVYQ AFNPKAVVLQ DATA SEQUENCE LGADTIAGDP MCSFNMTPVG IGKCLKYILQ WQLATLILGG GGYNLANTAR DATA SEQUENCE CWTYLTGVIL GKTLSSEIPD HEFFTAYGPD YVLEITPSCR PDRNEPHRIQ DATA SEQUENCE QILNYIKGNL KHVV 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.878 176.870 0.013 0.000 1.165 14 L CA 0.000 54.850 54.840 0.016 0.000 0.813 14 L CB 0.000 42.067 42.059 0.013 0.000 0.961 15 V N 2.302 122.225 119.914 0.016 0.000 2.407 15 V HA 0.570 4.640 4.120 -0.083 0.000 0.278 15 V C -1.954 174.153 176.094 0.023 0.000 1.037 15 V CA -1.793 60.517 62.300 0.017 0.000 0.900 15 V CB 1.396 33.230 31.823 0.019 0.000 0.983 15 V HN 0.055 nan 8.190 nan 0.000 0.459 16 P HA 0.044 nan 4.420 nan 0.000 0.265 16 P C -0.753 176.578 177.300 0.051 0.000 1.187 16 P CA 0.251 63.365 63.100 0.024 0.000 0.766 16 P CB 0.404 32.116 31.700 0.021 0.000 0.820 17 V N 4.300 124.239 119.914 0.041 0.000 2.567 17 V HA 0.200 4.270 4.120 -0.083 0.000 0.289 17 V C -0.378 175.784 176.094 0.114 0.000 1.049 17 V CA -0.117 62.222 62.300 0.065 0.000 0.969 17 V CB 0.584 32.417 31.823 0.018 0.000 0.995 17 V HN 0.429 nan 8.190 nan 0.000 0.471 18 Y N 4.911 125.223 120.300 0.020 0.000 2.326 18 Y HA 0.505 5.005 4.550 -0.083 0.000 0.329 18 Y C -0.053 175.897 175.900 0.083 0.000 0.973 18 Y CA -1.085 57.043 58.100 0.046 0.000 1.162 18 Y CB 1.254 39.786 38.460 0.119 0.000 1.147 18 Y HN 0.462 nan 8.280 nan 0.000 0.456 19 I N 8.381 128.754 120.570 -0.329 0.000 2.352 19 I HA -0.009 4.112 4.170 -0.083 0.000 0.303 19 I C -0.505 175.471 176.117 -0.234 0.000 1.194 19 I CA 0.194 61.338 61.300 -0.260 0.000 1.518 19 I CB -1.814 36.025 38.000 -0.268 0.000 1.489 19 I HN 0.552 nan 8.210 nan 0.000 0.702 20 Y N 4.712 124.896 120.300 -0.193 0.000 2.587 20 Y HA 0.700 5.200 4.550 -0.083 0.000 0.337 20 Y C -0.012 175.906 175.900 0.030 0.000 1.065 20 Y CA -1.485 56.585 58.100 -0.050 0.000 1.126 20 Y CB 1.906 40.488 38.460 0.204 0.000 1.279 20 Y HN 0.405 nan 8.280 nan 0.000 0.489 21 S N 4.335 119.257 115.700 -1.296 0.000 2.615 21 S HA 0.203 4.623 4.470 -0.083 0.000 0.333 21 S C -2.767 171.411 174.600 -0.705 0.000 0.834 21 S CA -0.770 56.910 58.200 -0.867 0.000 0.788 21 S CB 0.669 63.685 63.200 -0.307 0.000 1.061 21 S HN 0.408 nan 8.310 nan 0.000 0.497 22 P HA -0.129 nan 4.420 nan 0.000 0.217 22 P C 0.977 178.244 177.300 -0.056 0.000 1.151 22 P CA 1.539 64.549 63.100 -0.149 0.000 0.849 22 P CB 0.155 31.845 31.700 -0.017 0.000 0.787 23 E N -2.237 117.929 120.200 -0.056 0.000 2.150 23 E HA -0.167 4.133 4.350 -0.083 0.000 0.193 23 E C 1.917 178.552 176.600 0.059 0.000 0.985 23 E CA 0.915 57.318 56.400 0.005 0.000 0.814 23 E CB -0.996 28.705 29.700 0.001 0.000 0.752 23 E HN 0.434 nan 8.360 nan 0.000 0.466 24 Y N 0.251 120.484 120.300 -0.112 0.000 2.130 24 Y HA -0.211 4.289 4.550 -0.083 0.000 0.287 24 Y C 2.086 177.978 175.900 -0.014 0.000 1.124 24 Y CA 0.915 58.971 58.100 -0.075 0.000 1.118 24 Y CB -0.059 38.324 38.460 -0.129 0.000 0.994 24 Y HN -0.155 nan 8.280 nan 0.000 0.497 25 V N -0.134 119.716 119.914 -0.105 0.000 2.324 25 V HA -0.350 3.720 4.120 -0.083 0.000 0.250 25 V C 2.317 178.386 176.094 -0.042 0.000 1.060 25 V CA 2.245 64.485 62.300 -0.100 0.000 1.042 25 V CB -0.815 31.063 31.823 0.091 0.000 0.650 25 V HN 0.419 nan 8.190 nan 0.000 0.450 26 S N -0.751 114.949 115.700 0.000 0.000 2.406 26 S HA -0.169 4.251 4.470 -0.083 0.000 0.228 26 S C 1.853 176.439 174.600 -0.025 0.000 1.020 26 S CA 1.747 59.954 58.200 0.012 0.000 0.965 26 S CB -0.301 62.917 63.200 0.030 0.000 0.798 26 S HN 0.552 nan 8.310 nan 0.000 0.488 27 M N 1.323 120.908 119.600 -0.024 0.000 2.132 27 M HA -0.012 4.418 4.480 -0.083 0.000 0.263 27 M C 1.971 178.219 176.300 -0.088 0.000 1.065 27 M CA 1.394 56.682 55.300 -0.019 0.000 1.122 27 M CB -1.046 31.606 32.600 0.086 0.000 1.365 27 M HN 0.310 nan 8.290 nan 0.000 0.411 28 C N 0.775 120.030 119.300 -0.075 0.000 2.440 28 C HA -0.084 4.326 4.460 -0.083 0.000 0.278 28 C C 2.044 177.010 174.990 -0.040 0.000 1.295 28 C CA 0.911 59.940 59.018 0.017 0.000 1.738 28 C CB -1.285 26.400 27.740 -0.092 0.000 1.987 28 C HN 0.533 nan 8.230 nan 0.000 0.492 29 D N 1.037 121.408 120.400 -0.049 0.000 2.351 29 D HA -0.068 4.522 4.640 -0.083 0.000 0.216 29 D C 1.947 178.196 176.300 -0.085 0.000 0.968 29 D CA 0.891 54.873 54.000 -0.030 0.000 0.899 29 D CB -0.289 40.516 40.800 0.008 0.000 0.907 29 D HN 0.424 nan 8.370 nan 0.000 0.514 30 S N -0.041 115.544 115.700 -0.191 0.000 2.603 30 S HA 0.032 4.453 4.470 -0.083 0.000 0.220 30 S C 0.828 175.245 174.600 -0.305 0.000 0.967 30 S CA -0.303 57.754 58.200 -0.239 0.000 0.920 30 S CB 0.410 63.447 63.200 -0.271 0.000 0.773 30 S HN 0.243 nan 8.310 nan 0.000 0.529 31 L N 2.805 123.842 121.223 -0.310 0.000 2.325 31 L HA 0.365 4.656 4.340 -0.083 0.000 0.284 31 L C 1.244 178.084 176.870 -0.049 0.000 1.089 31 L CA -0.076 54.686 54.840 -0.130 0.000 0.836 31 L CB 0.103 42.296 42.059 0.223 0.000 1.184 31 L HN 0.191 nan 8.230 nan 0.000 0.444 32 A N 5.760 128.537 122.820 -0.071 0.000 1.997 32 A HA -0.184 4.086 4.320 -0.083 0.000 0.221 32 A C 1.915 179.430 177.584 -0.115 0.000 1.172 32 A CA 1.417 53.402 52.037 -0.087 0.000 0.645 32 A CB -0.230 18.713 19.000 -0.095 0.000 0.813 32 A HN 0.783 nan 8.150 nan 0.000 0.454 33 K N -0.401 119.897 120.400 -0.169 0.000 2.280 33 K HA -0.042 4.229 4.320 -0.083 0.000 0.202 33 K C 0.816 177.391 176.600 -0.042 0.000 1.047 33 K CA 1.281 57.428 56.287 -0.233 0.000 0.942 33 K CB -0.383 31.820 32.500 -0.495 0.000 0.739 33 K HN 0.847 nan 8.250 nan 0.000 0.457 34 I N -1.032 119.544 120.570 0.011 0.000 2.933 34 I HA 0.244 4.365 4.170 -0.083 0.000 0.306 34 I C -2.748 173.381 176.117 0.019 0.000 1.516 34 I CA -2.059 59.270 61.300 0.048 0.000 0.819 34 I CB 1.566 39.621 38.000 0.092 0.000 2.085 34 I HN -0.283 nan 8.210 nan 0.000 0.621 35 P HA 0.017 nan 4.420 nan 0.000 0.261 35 P C -0.016 177.275 177.300 -0.016 0.000 1.203 35 P CA 0.410 63.502 63.100 -0.013 0.000 0.767 35 P CB 1.185 32.875 31.700 -0.016 0.000 0.785 36 K N 1.479 121.874 120.400 -0.008 0.000 3.500 36 K HA -0.198 4.072 4.320 -0.083 0.000 0.313 36 K C 1.452 177.993 176.600 -0.098 0.000 1.338 36 K CA 1.252 57.523 56.287 -0.026 0.000 0.963 36 K CB -2.002 30.491 32.500 -0.011 0.000 1.267 36 K HN 0.446 nan 8.250 nan 0.000 0.448 37 R N 0.129 120.597 120.500 -0.053 0.000 2.096 37 R HA -0.054 4.236 4.340 -0.083 0.000 0.235 37 R C 1.990 178.291 176.300 0.003 0.000 1.127 37 R CA 1.645 57.708 56.100 -0.062 0.000 0.968 37 R CB -0.177 30.114 30.300 -0.016 0.000 0.861 37 R HN 0.351 nan 8.270 nan 0.000 0.440 38 A N 0.090 122.949 122.820 0.064 0.000 1.877 38 A HA -0.152 4.118 4.320 -0.083 0.000 0.216 38 A C 2.183 179.850 177.584 0.138 0.000 1.186 38 A CA 1.953 54.062 52.037 0.120 0.000 0.620 38 A CB -0.578 18.464 19.000 0.069 0.000 0.822 38 A HN 0.399 nan 8.150 nan 0.000 0.443 39 S N -0.126 115.629 115.700 0.093 0.000 2.359 39 S HA -0.205 4.215 4.470 -0.083 0.000 0.224 39 S C 2.046 176.679 174.600 0.055 0.000 1.035 39 S CA 1.872 60.178 58.200 0.176 0.000 1.018 39 S CB -0.482 62.868 63.200 0.250 0.000 0.876 39 S HN 0.565 nan 8.310 nan 0.000 0.448 40 M N 0.718 120.123 119.600 -0.325 0.000 2.108 40 M HA -0.114 4.317 4.480 -0.083 0.000 0.261 40 M C 2.195 178.471 176.300 -0.040 0.000 1.066 40 M CA 1.268 56.329 55.300 -0.398 0.000 1.107 40 M CB -0.732 31.579 32.600 -0.480 0.000 1.356 40 M HN 0.175 nan 8.290 nan 0.000 0.406 41 V N -0.639 119.291 119.914 0.027 0.000 2.270 41 V HA -0.284 3.787 4.120 -0.083 0.000 0.245 41 V C 2.298 178.486 176.094 0.158 0.000 1.043 41 V CA 2.376 64.736 62.300 0.099 0.000 1.014 41 V CB -0.940 31.009 31.823 0.210 0.000 0.645 41 V HN 0.473 nan 8.190 nan 0.000 0.447 42 H N 0.188 119.349 119.070 0.150 0.000 2.319 42 H HA -0.170 4.336 4.556 -0.083 0.000 0.299 42 H C 2.597 177.930 175.328 0.009 0.000 1.092 42 H CA 2.136 58.272 56.048 0.145 0.000 1.302 42 H CB -0.386 29.479 29.762 0.171 0.000 1.373 42 H HN 0.358 nan 8.280 nan 0.000 0.497 43 S N -0.748 114.938 115.700 -0.024 0.000 2.365 43 S HA -0.165 4.255 4.470 -0.083 0.000 0.225 43 S C 2.200 176.613 174.600 -0.311 0.000 1.039 43 S CA 1.436 59.575 58.200 -0.101 0.000 1.033 43 S CB -0.628 62.747 63.200 0.292 0.000 0.887 43 S HN 0.414 nan 8.310 nan 0.000 0.447 44 L N 1.364 122.431 121.223 -0.261 0.000 2.083 44 L HA 0.133 4.423 4.340 -0.083 0.000 0.209 44 L C 2.080 178.903 176.870 -0.078 0.000 1.083 44 L CA 1.592 56.263 54.840 -0.282 0.000 0.752 44 L CB -0.582 41.430 42.059 -0.078 0.000 0.899 44 L HN 0.434 nan 8.230 nan 0.000 0.433 45 I N -0.532 119.971 120.570 -0.112 0.000 2.315 45 I HA -0.271 3.849 4.170 -0.083 0.000 0.248 45 I C 2.480 178.451 176.117 -0.243 0.000 1.117 45 I CA 1.601 62.838 61.300 -0.106 0.000 1.404 45 I CB -0.244 37.714 38.000 -0.070 0.000 1.071 45 I HN 0.453 nan 8.210 nan 0.000 0.419 46 E N 1.489 121.385 120.200 -0.507 0.000 2.107 46 E HA -0.175 4.125 4.350 -0.083 0.000 0.191 46 E C 2.220 178.615 176.600 -0.343 0.000 0.982 46 E CA 1.042 56.993 56.400 -0.749 0.000 0.809 46 E CB -0.007 29.121 29.700 -0.952 0.000 0.756 46 E HN 0.429 nan 8.360 nan 0.000 0.459 47 A N 0.030 122.693 122.820 -0.261 0.000 2.019 47 A HA -0.137 4.133 4.320 -0.083 0.000 0.219 47 A C 1.379 178.841 177.584 -0.203 0.000 1.164 47 A CA 0.959 52.870 52.037 -0.210 0.000 0.644 47 A CB -0.612 18.214 19.000 -0.290 0.000 0.805 47 A HN 0.458 nan 8.150 nan 0.000 0.449 48 Y N -1.219 119.008 120.300 -0.121 0.000 2.466 48 Y HA 0.375 4.876 4.550 -0.082 0.000 0.272 48 Y C 1.483 177.371 175.900 -0.020 0.000 1.169 48 Y CA 0.144 58.210 58.100 -0.057 0.000 1.285 48 Y CB -0.081 38.346 38.460 -0.056 0.000 1.078 48 Y HN 0.440 nan 8.280 nan 0.000 0.523 49 A N 0.274 123.157 122.820 0.105 0.000 2.687 49 A HA -0.245 4.025 4.320 -0.083 0.000 0.299 49 A C 0.947 178.672 177.584 0.236 0.000 1.497 49 A CA 0.995 53.170 52.037 0.230 0.000 0.751 49 A CB -2.002 17.079 19.000 0.136 0.000 1.048 49 A HN 0.604 nan 8.150 nan 0.000 0.464 50 L N -1.162 120.173 121.223 0.188 0.000 2.375 50 L HA -0.023 4.267 4.340 -0.083 0.000 0.215 50 L C 2.253 179.164 176.870 0.068 0.000 1.108 50 L CA 1.158 56.048 54.840 0.083 0.000 0.830 50 L CB -0.512 41.555 42.059 0.012 0.000 0.959 50 L HN 0.941 nan 8.230 nan 0.000 0.457 51 H N -1.907 117.045 119.070 -0.196 0.000 2.521 51 H HA -0.011 4.495 4.556 -0.083 0.000 0.286 51 H C 1.759 177.031 175.328 -0.093 0.000 1.034 51 H CA 0.074 55.983 56.048 -0.233 0.000 1.278 51 H CB -0.004 29.609 29.762 -0.249 0.000 1.386 51 H HN 0.029 nan 8.280 nan 0.000 0.567 52 K N 0.951 121.223 120.400 -0.213 0.000 2.283 52 K HA -0.076 4.194 4.320 -0.083 0.000 0.202 52 K C 0.968 177.512 176.600 -0.093 0.000 1.048 52 K CA 0.941 57.086 56.287 -0.236 0.000 0.948 52 K CB 0.151 32.554 32.500 -0.162 0.000 0.742 52 K HN 0.668 nan 8.250 nan 0.000 0.458 53 Q N -0.340 119.434 119.800 -0.042 0.000 2.186 53 Q HA 0.311 4.601 4.340 -0.083 0.000 0.241 53 Q C -0.119 175.879 176.000 -0.004 0.000 0.849 53 Q CA -0.127 55.664 55.803 -0.019 0.000 1.053 53 Q CB 0.614 29.347 28.738 -0.008 0.000 1.146 53 Q HN 0.086 nan 8.270 nan 0.000 0.475 54 M N 0.089 119.689 119.600 0.000 0.000 2.593 54 M HA 0.409 4.839 4.480 -0.083 0.000 0.290 54 M C -0.679 175.661 176.300 0.067 0.000 1.244 54 M CA -0.791 54.532 55.300 0.037 0.000 0.857 54 M CB 2.787 35.414 32.600 0.046 0.000 1.738 54 M HN -0.065 nan 8.290 nan 0.000 0.461 55 R N 2.082 122.634 120.500 0.088 0.000 2.608 55 R HA 0.411 4.701 4.340 -0.083 0.000 0.277 55 R C -0.841 175.550 176.300 0.153 0.000 1.341 55 R CA -0.162 55.994 56.100 0.093 0.000 1.199 55 R CB -0.330 30.009 30.300 0.064 0.000 1.156 55 R HN 0.607 nan 8.270 nan 0.000 0.558 56 I N 4.443 125.129 120.570 0.194 0.000 2.668 56 I HA -0.035 4.085 4.170 -0.083 0.000 0.285 56 I C -0.216 176.009 176.117 0.180 0.000 1.168 56 I CA 0.264 61.738 61.300 0.289 0.000 1.424 56 I CB 0.801 39.006 38.000 0.342 0.000 1.377 56 I HN 0.236 nan 8.210 nan 0.000 0.560 57 V N 7.156 127.156 119.914 0.142 0.000 2.577 57 V HA 0.235 4.305 4.120 -0.083 0.000 0.303 57 V C 0.154 176.239 176.094 -0.015 0.000 1.042 57 V CA -1.014 61.313 62.300 0.045 0.000 0.872 57 V CB 1.756 33.584 31.823 0.008 0.000 0.998 57 V HN 0.662 nan 8.190 nan 0.000 0.423 58 K N 6.785 127.163 120.400 -0.037 0.000 2.382 58 K HA 0.329 4.599 4.320 -0.083 0.000 0.275 58 K C -2.380 174.130 176.600 -0.151 0.000 1.009 58 K CA -0.992 55.234 56.287 -0.101 0.000 0.970 58 K CB 1.200 33.652 32.500 -0.079 0.000 0.934 58 K HN 0.449 nan 8.250 nan 0.000 0.479 59 P HA 0.223 nan 4.420 nan 0.000 0.292 59 P C -1.500 175.664 177.300 -0.226 0.000 1.283 59 P CA -0.705 62.214 63.100 -0.303 0.000 0.835 59 P CB 1.250 32.600 31.700 -0.584 0.000 1.017 60 K N 1.846 122.143 120.400 -0.173 0.000 2.172 60 K HA 0.337 4.608 4.320 -0.083 0.000 0.276 60 K C 0.065 176.592 176.600 -0.122 0.000 1.013 60 K CA -1.031 55.185 56.287 -0.118 0.000 0.913 60 K CB 0.649 33.101 32.500 -0.081 0.000 1.055 60 K HN 0.213 nan 8.250 nan 0.000 0.461 61 V N 1.961 121.822 119.914 -0.088 0.000 2.655 61 V HA 0.077 4.147 4.120 -0.083 0.000 0.300 61 V C 0.832 176.889 176.094 -0.062 0.000 1.044 61 V CA -0.549 61.707 62.300 -0.073 0.000 1.095 61 V CB 0.632 32.435 31.823 -0.033 0.000 0.952 61 V HN 0.851 nan 8.190 nan 0.000 0.485 62 A N 4.585 127.360 122.820 -0.075 0.000 2.425 62 A HA 0.519 4.790 4.320 -0.083 0.000 0.249 62 A C 0.690 178.258 177.584 -0.026 0.000 1.084 62 A CA 0.021 52.023 52.037 -0.058 0.000 0.781 62 A CB 0.137 19.091 19.000 -0.077 0.000 1.019 62 A HN 1.124 nan 8.150 nan 0.000 0.490 63 S N 2.048 117.747 115.700 -0.002 0.000 2.646 63 S HA 0.358 4.778 4.470 -0.083 0.000 0.276 63 S C 0.849 175.476 174.600 0.046 0.000 1.222 63 S CA -0.066 58.150 58.200 0.027 0.000 1.014 63 S CB 0.829 64.043 63.200 0.024 0.000 0.991 63 S HN 0.764 nan 8.310 nan 0.000 0.533 64 M N 1.341 120.988 119.600 0.079 0.000 2.346 64 M HA -0.081 4.349 4.480 -0.083 0.000 0.263 64 M C 1.640 177.989 176.300 0.081 0.000 1.064 64 M CA 1.504 56.867 55.300 0.105 0.000 1.083 64 M CB -0.547 32.124 32.600 0.119 0.000 1.399 64 M HN 0.799 nan 8.290 nan 0.000 0.435 65 E N -0.649 119.588 120.200 0.061 0.000 2.230 65 E HA -0.110 4.190 4.350 -0.083 0.000 0.192 65 E C 1.652 178.288 176.600 0.060 0.000 0.987 65 E CA 0.985 57.418 56.400 0.055 0.000 0.841 65 E CB -0.541 29.183 29.700 0.041 0.000 0.783 65 E HN 0.666 nan 8.360 nan 0.000 0.481 66 E N 0.671 120.904 120.200 0.055 0.000 2.112 66 E HA 0.034 4.334 4.350 -0.083 0.000 0.190 66 E C 2.156 178.809 176.600 0.088 0.000 0.979 66 E CA 0.656 57.090 56.400 0.057 0.000 0.814 66 E CB -0.051 29.668 29.700 0.032 0.000 0.762 66 E HN 0.206 nan 8.360 nan 0.000 0.460 67 M N 0.332 119.989 119.600 0.095 0.000 2.254 67 M HA -0.023 4.407 4.480 -0.083 0.000 0.265 67 M C 2.400 178.830 176.300 0.216 0.000 1.066 67 M CA 0.967 56.363 55.300 0.161 0.000 1.123 67 M CB -0.116 32.539 32.600 0.091 0.000 1.388 67 M HN 0.052 nan 8.290 nan 0.000 0.425 68 A N 0.739 123.647 122.820 0.147 0.000 2.178 68 A HA -0.108 4.162 4.320 -0.083 0.000 0.218 68 A C 2.143 179.793 177.584 0.109 0.000 1.157 68 A CA 1.769 53.882 52.037 0.127 0.000 0.689 68 A CB -1.183 17.871 19.000 0.090 0.000 0.787 68 A HN 0.620 nan 8.150 nan 0.000 0.465 69 T N -4.634 109.995 114.554 0.126 0.000 3.051 69 T HA -0.025 4.275 4.350 -0.083 0.000 0.269 69 T C 1.163 175.961 174.700 0.163 0.000 1.127 69 T CA 1.421 63.592 62.100 0.119 0.000 1.107 69 T CB -0.239 68.696 68.868 0.111 0.000 0.898 69 T HN 0.459 nan 8.240 nan 0.000 0.517 70 F N 0.568 120.506 119.950 -0.021 0.000 2.334 70 F HA 0.351 4.829 4.527 -0.082 0.000 0.269 70 F C 0.726 176.419 175.800 -0.179 0.000 0.879 70 F CA -0.852 57.058 58.000 -0.149 0.000 1.102 70 F CB 0.347 39.192 39.000 -0.258 0.000 1.032 70 F HN 0.070 nan 8.300 nan 0.000 0.782 71 H N 1.473 120.448 119.070 -0.158 0.000 2.551 71 H HA 0.299 4.805 4.556 -0.082 0.000 0.358 71 H C 0.288 175.586 175.328 -0.051 0.000 1.151 71 H CA 0.661 56.603 56.048 -0.177 0.000 1.374 71 H CB 1.044 30.894 29.762 0.146 0.000 1.473 71 H HN 0.155 nan 8.280 nan 0.000 0.574 72 T N -0.970 113.651 114.554 0.112 0.000 2.904 72 T HA 0.019 4.319 4.350 -0.083 0.000 0.290 72 T C 1.033 175.822 174.700 0.149 0.000 1.018 72 T CA -0.810 61.351 62.100 0.101 0.000 1.075 72 T CB 0.991 69.914 68.868 0.092 0.000 0.986 72 T HN 0.434 nan 8.240 nan 0.000 0.523 73 D N 1.374 121.832 120.400 0.096 0.000 2.117 73 D HA -0.096 4.495 4.640 -0.083 0.000 0.197 73 D C 2.350 178.688 176.300 0.064 0.000 0.987 73 D CA 1.533 55.579 54.000 0.075 0.000 0.829 73 D CB -0.400 40.432 40.800 0.053 0.000 0.961 73 D HN 0.783 nan 8.370 nan 0.000 0.460 74 A N 0.576 123.450 122.820 0.090 0.000 1.908 74 A HA -0.246 4.024 4.320 -0.083 0.000 0.218 74 A C 2.160 179.741 177.584 -0.004 0.000 1.181 74 A CA 1.403 53.498 52.037 0.097 0.000 0.627 74 A CB -0.979 18.132 19.000 0.185 0.000 0.818 74 A HN 0.331 nan 8.150 nan 0.000 0.445 75 Y N 0.391 120.641 120.300 -0.083 0.000 2.133 75 Y HA -0.102 4.398 4.550 -0.082 0.000 0.287 75 Y C 1.992 177.812 175.900 -0.133 0.000 1.134 75 Y CA 1.698 59.638 58.100 -0.268 0.000 1.133 75 Y CB -0.539 37.912 38.460 -0.015 0.000 0.987 75 Y HN 0.197 nan 8.280 nan 0.000 0.502 76 L N 0.062 121.192 121.223 -0.155 0.000 2.079 76 L HA -0.284 4.006 4.340 -0.083 0.000 0.210 76 L C 2.559 179.387 176.870 -0.069 0.000 1.081 76 L CA 1.341 56.119 54.840 -0.104 0.000 0.752 76 L CB -0.660 41.449 42.059 0.082 0.000 0.896 76 L HN 0.277 nan 8.230 nan 0.000 0.433 77 Q N -0.911 118.839 119.800 -0.084 0.000 2.084 77 Q HA -0.248 4.042 4.340 -0.083 0.000 0.202 77 Q C 2.131 178.036 176.000 -0.158 0.000 0.978 77 Q CA 1.776 57.518 55.803 -0.103 0.000 0.844 77 Q CB -0.563 28.146 28.738 -0.048 0.000 0.898 77 Q HN 0.579 nan 8.270 nan 0.000 0.426 78 H N 0.509 119.399 119.070 -0.301 0.000 2.357 78 H HA 0.044 4.550 4.556 -0.083 0.000 0.301 78 H C 2.039 177.197 175.328 -0.284 0.000 1.082 78 H CA 1.108 56.961 56.048 -0.325 0.000 1.342 78 H CB -0.131 29.267 29.762 -0.606 0.000 1.389 78 H HN 0.093 nan 8.280 nan 0.000 0.511 79 L N 0.112 121.163 121.223 -0.287 0.000 2.079 79 L HA -0.241 4.049 4.340 -0.083 0.000 0.210 79 L C 2.499 179.345 176.870 -0.041 0.000 1.081 79 L CA 1.809 56.556 54.840 -0.156 0.000 0.752 79 L CB -0.338 41.601 42.059 -0.201 0.000 0.896 79 L HN 0.492 nan 8.230 nan 0.000 0.433 80 Q N -0.133 119.558 119.800 -0.183 0.000 1.990 80 Q HA -0.289 4.001 4.340 -0.083 0.000 0.200 80 Q C 2.178 177.954 176.000 -0.373 0.000 0.980 80 Q CA 1.795 57.246 55.803 -0.586 0.000 0.832 80 Q CB 0.065 28.300 28.738 -0.838 0.000 0.897 80 Q HN 0.152 nan 8.270 nan 0.000 0.427 81 K N -0.293 119.916 120.400 -0.319 0.000 2.034 81 K HA -0.182 4.088 4.320 -0.083 0.000 0.214 81 K C 1.835 178.287 176.600 -0.247 0.000 1.051 81 K CA 1.885 58.010 56.287 -0.270 0.000 0.931 81 K CB -0.556 31.770 32.500 -0.290 0.000 0.715 81 K HN 0.153 nan 8.250 nan 0.000 0.446 82 V N 0.118 119.855 119.914 -0.296 0.000 2.568 82 V HA -0.148 3.922 4.120 -0.083 0.000 0.253 82 V C 1.479 177.506 176.094 -0.111 0.000 1.072 82 V CA 1.419 63.600 62.300 -0.198 0.000 1.084 82 V CB -0.357 31.358 31.823 -0.180 0.000 0.676 82 V HN 0.336 nan 8.190 nan 0.000 0.469 93 S N 0.053 115.934 115.700 0.302 0.000 2.402 93 S HA -0.044 4.376 4.470 -0.083 0.000 0.229 93 S C 1.577 176.321 174.600 0.241 0.000 1.021 93 S CA 0.372 58.831 58.200 0.432 0.000 0.974 93 S CB -0.147 63.282 63.200 0.381 0.000 0.800 93 S HN 0.485 nan 8.310 nan 0.000 0.484 94 I N 1.959 122.617 120.570 0.147 0.000 3.441 94 I HA 0.012 4.132 4.170 -0.083 0.000 0.316 94 I C 1.713 177.836 176.117 0.011 0.000 1.214 94 I CA 0.952 62.303 61.300 0.086 0.000 1.226 94 I CB -1.484 36.554 38.000 0.064 0.000 0.993 94 I HN 0.444 nan 8.210 nan 0.000 0.563 95 E N -0.379 119.793 120.200 -0.047 0.000 2.541 95 E HA -0.009 4.291 4.350 -0.083 0.000 0.219 95 E C 0.788 177.121 176.600 -0.445 0.000 0.922 95 E CA 0.129 56.374 56.400 -0.259 0.000 1.095 95 E CB 0.520 29.995 29.700 -0.375 0.000 1.112 95 E HN 0.391 nan 8.360 nan 0.000 0.516 96 Y N -0.620 119.685 120.300 0.009 0.000 2.557 96 Y HA 0.349 4.849 4.550 -0.083 0.000 0.247 96 Y C 1.099 177.080 175.900 0.135 0.000 1.164 96 Y CA 0.409 58.563 58.100 0.091 0.000 1.218 96 Y CB 1.752 40.330 38.460 0.196 0.000 1.210 96 Y HN 0.178 nan 8.280 nan 0.000 0.529 97 G N 0.817 109.728 108.800 0.184 0.000 2.136 97 G HA2 -0.274 3.636 3.960 -0.083 0.000 0.242 97 G HA3 -0.274 3.636 3.960 -0.083 0.000 0.242 97 G C -0.085 174.941 174.900 0.209 0.000 0.989 97 G CA -0.085 45.107 45.100 0.153 0.000 0.682 97 G HN 0.277 nan 8.290 nan 0.000 0.522 98 L N 1.179 122.570 121.223 0.279 0.000 2.389 98 L HA 0.592 4.882 4.340 -0.083 0.000 0.265 98 L C 1.326 178.339 176.870 0.239 0.000 1.167 98 L CA 0.299 55.327 54.840 0.313 0.000 1.045 98 L CB 0.060 42.353 42.059 0.390 0.000 1.351 98 L HN 0.325 nan 8.230 nan 0.000 0.419 99 G N -0.523 108.400 108.800 0.206 0.000 3.420 99 G HA2 -0.026 3.884 3.960 -0.083 0.000 0.183 99 G HA3 -0.026 3.884 3.960 -0.083 0.000 0.183 99 G C 0.159 175.188 174.900 0.216 0.000 1.315 99 G CA -0.023 45.191 45.100 0.189 0.000 0.958 99 G HN 0.157 nan 8.290 nan 0.000 0.745 100 Y N 1.742 122.081 120.300 0.064 0.000 2.049 100 Y HA 0.035 4.535 4.550 -0.083 0.000 0.277 100 Y C 3.007 178.953 175.900 0.076 0.000 1.143 100 Y CA 2.768 60.898 58.100 0.050 0.000 1.115 100 Y CB -0.743 37.733 38.460 0.025 0.000 0.975 100 Y HN 0.321 nan 8.280 nan 0.000 0.487 101 A N -1.093 121.730 122.820 0.005 0.000 1.873 101 A HA -0.115 4.156 4.320 -0.083 0.000 0.215 101 A C 1.292 178.953 177.584 0.128 0.000 1.186 101 A CA 1.437 53.512 52.037 0.064 0.000 0.616 101 A CB -1.172 17.792 19.000 -0.060 0.000 0.823 101 A HN 0.459 nan 8.150 nan 0.000 0.442 102 C N 0.795 120.143 119.300 0.081 0.000 2.376 102 C HA 0.453 4.863 4.460 -0.083 0.000 0.341 102 C C -2.546 172.660 174.990 0.360 0.000 1.106 102 C CA -1.650 57.417 59.018 0.082 0.000 1.631 102 C CB -0.416 27.212 27.740 -0.187 0.000 1.649 102 C HN 0.311 nan 8.230 nan 0.000 0.456 103 P HA 0.063 nan 4.420 nan 0.000 0.269 103 P C 0.226 177.678 177.300 0.254 0.000 1.211 103 P CA 0.443 63.684 63.100 0.236 0.000 0.781 103 P CB 0.627 32.407 31.700 0.133 0.000 0.877 104 A N 1.652 124.571 122.820 0.165 0.000 2.840 104 A HA 0.153 4.424 4.320 -0.083 0.000 0.269 104 A C 0.415 178.022 177.584 0.039 0.000 1.439 104 A CA 0.091 52.196 52.037 0.114 0.000 1.083 104 A CB -1.297 17.770 19.000 0.111 0.000 1.019 104 A HN 0.440 nan 8.150 nan 0.000 0.607 105 T N 1.958 116.521 114.554 0.015 0.000 2.937 105 T HA 0.135 4.435 4.350 -0.083 0.000 0.316 105 T C 0.522 175.203 174.700 -0.031 0.000 1.079 105 T CA 0.316 62.407 62.100 -0.015 0.000 1.131 105 T CB 0.319 69.170 68.868 -0.028 0.000 1.000 105 T HN 0.743 nan 8.240 nan 0.000 0.549 106 E N 1.226 121.412 120.200 -0.023 0.000 2.299 106 E HA 0.403 4.703 4.350 -0.083 0.000 0.272 106 E C 1.015 177.606 176.600 -0.015 0.000 1.043 106 E CA -0.233 56.154 56.400 -0.022 0.000 0.895 106 E CB 0.131 29.819 29.700 -0.020 0.000 1.011 106 E HN 0.849 nan 8.360 nan 0.000 0.432 107 G N 3.806 112.609 108.800 0.005 0.000 2.195 107 G HA2 -0.340 3.570 3.960 -0.083 0.000 0.224 107 G HA3 -0.340 3.570 3.960 -0.083 0.000 0.224 107 G C 0.744 175.692 174.900 0.081 0.000 0.990 107 G CA 0.185 45.309 45.100 0.040 0.000 0.639 107 G HN 0.775 nan 8.290 nan 0.000 0.514 108 I N -2.028 118.557 120.570 0.026 0.000 2.264 108 I HA -0.033 4.088 4.170 -0.083 0.000 0.248 108 I C 2.285 178.430 176.117 0.046 0.000 1.111 108 I CA 1.877 63.180 61.300 0.005 0.000 1.382 108 I CB -0.592 37.167 38.000 -0.401 0.000 1.060 108 I HN 0.150 nan 8.210 nan 0.000 0.418 109 F N 2.950 122.858 119.950 -0.071 0.000 2.069 109 F HA -0.266 4.211 4.527 -0.082 0.000 0.298 109 F C 2.248 178.037 175.800 -0.018 0.000 1.113 109 F CA 2.180 60.140 58.000 -0.067 0.000 1.214 109 F CB -0.335 38.611 39.000 -0.092 0.000 0.978 109 F HN 0.079 nan 8.300 nan 0.000 0.474 110 D N -0.891 119.655 120.400 0.242 0.000 2.144 110 D HA -0.262 4.328 4.640 -0.083 0.000 0.199 110 D C 2.053 178.413 176.300 0.100 0.000 0.984 110 D CA 1.616 55.714 54.000 0.164 0.000 0.834 110 D CB -0.880 40.018 40.800 0.164 0.000 0.955 110 D HN 0.518 nan 8.370 nan 0.000 0.465 111 Y N 1.558 121.839 120.300 -0.031 0.000 2.114 111 Y HA -0.222 4.278 4.550 -0.082 0.000 0.284 111 Y C 2.461 178.302 175.900 -0.098 0.000 1.143 111 Y CA 1.558 59.641 58.100 -0.028 0.000 1.135 111 Y CB 0.064 38.535 38.460 0.017 0.000 0.980 111 Y HN -0.048 nan 8.280 nan 0.000 0.499 112 A N 0.750 123.409 122.820 -0.269 0.000 1.902 112 A HA -0.183 4.087 4.320 -0.083 0.000 0.217 112 A C 2.343 179.703 177.584 -0.373 0.000 1.181 112 A CA 1.749 53.529 52.037 -0.428 0.000 0.623 112 A CB -1.460 17.377 19.000 -0.271 0.000 0.818 112 A HN 0.648 nan 8.150 nan 0.000 0.443 113 A N -0.091 122.514 122.820 -0.358 0.000 1.908 113 A HA 0.094 4.364 4.320 -0.083 0.000 0.218 113 A C 2.500 179.983 177.584 -0.168 0.000 1.181 113 A CA 2.274 54.139 52.037 -0.286 0.000 0.627 113 A CB -1.015 17.821 19.000 -0.274 0.000 0.818 113 A HN 1.093 nan 8.150 nan 0.000 0.445 114 A N -0.178 122.584 122.820 -0.096 0.000 1.902 114 A HA -0.054 4.217 4.320 -0.083 0.000 0.217 114 A C 2.110 179.676 177.584 -0.030 0.000 1.181 114 A CA 1.532 53.563 52.037 -0.009 0.000 0.623 114 A CB -0.537 18.558 19.000 0.159 0.000 0.818 114 A HN 0.515 nan 8.150 nan 0.000 0.443 115 I N -0.651 119.842 120.570 -0.129 0.000 2.353 115 I HA -0.108 4.012 4.170 -0.083 0.000 0.248 115 I C 2.662 178.629 176.117 -0.251 0.000 1.119 115 I CA 0.902 62.075 61.300 -0.212 0.000 1.417 115 I CB -0.690 36.914 38.000 -0.660 0.000 1.078 115 I HN 0.391 nan 8.210 nan 0.000 0.421 116 G N 0.949 109.600 108.800 -0.249 0.000 2.433 116 G HA2 -0.181 3.729 3.960 -0.083 0.000 0.216 116 G HA3 -0.181 3.729 3.960 -0.083 0.000 0.216 116 G C 1.735 176.551 174.900 -0.139 0.000 1.186 116 G CA 0.821 45.821 45.100 -0.166 0.000 0.779 116 G HN 0.465 nan 8.290 nan 0.000 0.543 117 G N 1.040 109.752 108.800 -0.147 0.000 2.422 117 G HA2 0.044 3.954 3.960 -0.083 0.000 0.218 117 G HA3 0.044 3.954 3.960 -0.083 0.000 0.218 117 G C 2.018 176.802 174.900 -0.195 0.000 1.146 117 G CA 1.508 46.523 45.100 -0.143 0.000 0.769 117 G HN 0.663 nan 8.290 nan 0.000 0.547 118 A N 0.099 122.757 122.820 -0.270 0.000 1.933 118 A HA 0.013 4.283 4.320 -0.083 0.000 0.218 118 A C 2.495 179.938 177.584 -0.236 0.000 1.175 118 A CA 2.359 54.173 52.037 -0.372 0.000 0.628 118 A CB -0.646 18.015 19.000 -0.565 0.000 0.814 118 A HN 0.292 nan 8.150 nan 0.000 0.444 119 T N -0.248 114.202 114.554 -0.174 0.000 2.937 119 T HA 0.084 4.384 4.350 -0.083 0.000 0.260 119 T C 1.762 176.399 174.700 -0.106 0.000 1.051 119 T CA 1.013 63.033 62.100 -0.133 0.000 1.141 119 T CB -0.255 68.546 68.868 -0.112 0.000 0.879 119 T HN 0.398 nan 8.240 nan 0.000 0.459 120 I N 1.220 121.732 120.570 -0.096 0.000 2.252 120 I HA -0.166 3.955 4.170 -0.083 0.000 0.245 120 I C 2.649 178.724 176.117 -0.070 0.000 1.102 120 I CA 1.076 62.338 61.300 -0.064 0.000 1.385 120 I CB -0.482 37.488 38.000 -0.050 0.000 1.064 120 I HN 0.215 nan 8.210 nan 0.000 0.414 121 T N 0.698 115.192 114.554 -0.101 0.000 2.759 121 T HA -0.171 4.129 4.350 -0.083 0.000 0.269 121 T C 1.940 176.585 174.700 -0.091 0.000 1.042 121 T CA 1.473 63.513 62.100 -0.101 0.000 1.140 121 T CB -0.214 68.566 68.868 -0.146 0.000 0.864 121 T HN 0.488 nan 8.240 nan 0.000 0.455 122 A N 1.026 123.781 122.820 -0.109 0.000 1.929 122 A HA 0.331 4.601 4.320 -0.083 0.000 0.216 122 A C 2.597 180.140 177.584 -0.068 0.000 1.176 122 A CA 1.489 53.466 52.037 -0.100 0.000 0.628 122 A CB -0.871 18.049 19.000 -0.133 0.000 0.816 122 A HN 0.486 nan 8.150 nan 0.000 0.444 123 A N -0.862 121.923 122.820 -0.058 0.000 1.898 123 A HA -0.166 4.104 4.320 -0.083 0.000 0.216 123 A C 2.128 179.714 177.584 0.003 0.000 1.181 123 A CA 2.007 54.025 52.037 -0.032 0.000 0.620 123 A CB -0.516 18.470 19.000 -0.023 0.000 0.819 123 A HN 0.478 nan 8.150 nan 0.000 0.442 124 Q N -0.128 119.671 119.800 -0.002 0.000 2.135 124 Q HA -0.187 4.104 4.340 -0.083 0.000 0.204 124 Q C 1.977 177.991 176.000 0.023 0.000 0.981 124 Q CA 2.273 58.085 55.803 0.015 0.000 0.856 124 Q CB -1.098 27.639 28.738 -0.002 0.000 0.902 124 Q HN 0.675 nan 8.270 nan 0.000 0.425 125 C N -0.394 118.910 119.300 0.005 0.000 2.425 125 C HA -0.086 4.324 4.460 -0.083 0.000 0.277 125 C C 2.317 177.328 174.990 0.036 0.000 1.280 125 C CA 0.346 59.371 59.018 0.012 0.000 1.744 125 C CB -1.108 26.629 27.740 -0.006 0.000 1.989 125 C HN 0.482 nan 8.230 nan 0.000 0.491 126 L N 1.331 122.578 121.223 0.040 0.000 2.093 126 L HA -0.003 4.287 4.340 -0.083 0.000 0.208 126 L C 2.015 178.996 176.870 0.185 0.000 1.085 126 L CA 1.817 56.703 54.840 0.077 0.000 0.755 126 L CB -1.216 40.851 42.059 0.014 0.000 0.904 126 L HN 0.505 nan 8.230 nan 0.000 0.435 127 I N -4.014 116.665 120.570 0.182 0.000 3.764 127 I HA 0.128 4.248 4.170 -0.083 0.000 0.312 127 I C -0.040 176.129 176.117 0.087 0.000 1.340 127 I CA 0.356 61.773 61.300 0.195 0.000 1.195 127 I CB -0.242 37.865 38.000 0.179 0.000 1.068 127 I HN -0.034 nan 8.210 nan 0.000 0.421 128 D N 1.227 121.671 120.400 0.074 0.000 2.594 128 D HA 0.176 4.767 4.640 -0.083 0.000 0.256 128 D C 1.620 177.945 176.300 0.041 0.000 1.393 128 D CA 0.554 54.579 54.000 0.041 0.000 0.797 128 D CB 1.179 41.997 40.800 0.029 0.000 1.110 128 D HN 0.456 nan 8.370 nan 0.000 0.495 129 G N 1.948 110.784 108.800 0.060 0.000 2.230 129 G HA2 -0.431 3.480 3.960 -0.083 0.000 0.270 129 G HA3 -0.431 3.480 3.960 -0.083 0.000 0.270 129 G C 1.185 176.110 174.900 0.042 0.000 0.987 129 G CA 1.099 46.231 45.100 0.054 0.000 0.664 129 G HN 0.442 nan 8.290 nan 0.000 0.539 130 M N 0.011 119.633 119.600 0.036 0.000 2.530 130 M HA 0.118 4.548 4.480 -0.083 0.000 0.261 130 M C 1.132 177.449 176.300 0.027 0.000 1.067 130 M CA 1.905 57.222 55.300 0.027 0.000 1.071 130 M CB -0.423 32.190 32.600 0.022 0.000 1.405 130 M HN 1.096 nan 8.290 nan 0.000 0.478 131 C N -3.697 115.622 119.300 0.032 0.000 3.034 131 C HA 0.337 4.747 4.460 -0.083 0.000 0.336 131 C C 0.109 175.118 174.990 0.033 0.000 1.304 131 C CA -1.206 57.828 59.018 0.027 0.000 1.197 131 C CB 1.194 28.945 27.740 0.018 0.000 1.373 131 C HN 0.356 nan 8.230 nan 0.000 0.459 132 K N -0.001 120.414 120.400 0.024 0.000 2.374 132 K HA 0.670 4.940 4.320 -0.083 0.000 0.202 132 K C -0.564 176.036 176.600 0.000 0.000 1.040 132 K CA 0.293 56.596 56.287 0.027 0.000 1.085 132 K CB 0.515 33.034 32.500 0.032 0.000 0.873 132 K HN 0.715 nan 8.250 nan 0.000 0.539 133 V N 0.757 120.663 119.914 -0.013 0.000 2.789 133 V HA 0.609 4.679 4.120 -0.083 0.000 0.300 133 V C -1.433 174.631 176.094 -0.051 0.000 1.184 133 V CA -0.998 61.277 62.300 -0.041 0.000 0.930 133 V CB 1.653 33.451 31.823 -0.042 0.000 1.041 133 V HN 0.096 nan 8.190 nan 0.000 0.430 134 A N 5.524 128.293 122.820 -0.086 0.000 2.374 134 A HA 0.997 5.268 4.320 -0.083 0.000 0.317 134 A C -1.094 176.376 177.584 -0.190 0.000 1.094 134 A CA -0.592 51.383 52.037 -0.103 0.000 0.765 134 A CB 1.385 20.330 19.000 -0.093 0.000 1.268 134 A HN 0.758 nan 8.150 nan 0.000 0.438 135 I N 1.625 122.060 120.570 -0.225 0.000 2.545 135 I HA 0.397 4.518 4.170 -0.083 0.000 0.292 135 I C -0.694 175.152 176.117 -0.452 0.000 1.040 135 I CA -0.609 60.433 61.300 -0.430 0.000 1.068 135 I CB 2.419 40.131 38.000 -0.480 0.000 1.251 135 I HN 0.656 nan 8.210 nan 0.000 0.424 136 N N 4.966 123.357 118.700 -0.515 0.000 2.685 136 N HA 0.214 4.905 4.740 -0.083 0.000 0.252 136 N C -0.173 175.178 175.510 -0.265 0.000 1.261 136 N CA -0.591 52.271 53.050 -0.312 0.000 0.768 136 N CB 0.492 38.868 38.487 -0.184 0.000 1.304 136 N HN 0.588 nan 8.380 nan 0.000 0.536 137 W N 1.414 122.594 121.300 -0.200 0.000 2.392 137 W HA -0.052 4.557 4.660 -0.084 0.000 0.279 137 W C 1.618 177.972 176.519 -0.276 0.000 1.225 137 W CA 0.298 57.397 57.345 -0.410 0.000 1.233 137 W CB 0.254 29.537 29.460 -0.295 0.000 1.122 137 W HN 0.399 nan 8.180 nan 0.000 0.561 138 S N -0.275 115.516 115.700 0.152 0.000 2.607 138 S HA 0.126 4.546 4.470 -0.083 0.000 0.224 138 S C 1.010 175.664 174.600 0.090 0.000 0.969 138 S CA 0.445 58.733 58.200 0.147 0.000 0.927 138 S CB -0.441 62.756 63.200 -0.006 0.000 0.772 138 S HN 0.241 nan 8.310 nan 0.000 0.533 139 G N -0.395 108.418 108.800 0.021 0.000 2.671 139 G HA2 0.518 4.428 3.960 -0.083 0.000 0.275 139 G HA3 0.518 4.428 3.960 -0.083 0.000 0.275 139 G C 0.561 175.509 174.900 0.080 0.000 1.368 139 G CA -0.209 44.851 45.100 -0.066 0.000 1.044 139 G HN 0.609 nan 8.290 nan 0.000 0.543 140 G N -2.520 106.332 108.800 0.086 0.000 2.135 140 G HA2 -0.181 3.729 3.960 -0.083 0.000 0.183 140 G HA3 -0.181 3.729 3.960 -0.083 0.000 0.183 140 G C -0.138 174.920 174.900 0.263 0.000 1.004 140 G CA -0.048 45.140 45.100 0.146 0.000 0.677 140 G HN 0.491 nan 8.290 nan 0.000 0.512 141 W N 2.579 123.885 121.300 0.011 0.000 2.110 141 W HA 0.435 5.044 4.660 -0.084 0.000 0.450 141 W C 1.526 178.107 176.519 0.103 0.000 0.893 141 W CA -0.307 57.074 57.345 0.058 0.000 1.688 141 W CB -1.311 28.199 29.460 0.084 0.000 1.779 141 W HN 0.634 nan 8.180 nan 0.000 0.300 142 H N -1.421 117.700 119.070 0.084 0.000 2.547 142 H HA 0.025 4.531 4.556 -0.084 0.000 0.266 142 H C 1.021 176.270 175.328 -0.131 0.000 0.988 142 H CA 0.543 56.561 56.048 -0.051 0.000 1.147 142 H CB 0.244 29.983 29.762 -0.038 0.000 1.365 142 H HN 0.282 nan 8.280 nan 0.000 0.589 143 H N 1.150 120.357 119.070 0.229 0.000 2.544 143 H HA 0.315 4.822 4.556 -0.083 0.000 0.269 143 H C 1.064 176.436 175.328 0.074 0.000 0.970 143 H CA 0.450 56.524 56.048 0.044 0.000 1.219 143 H CB 0.093 29.893 29.762 0.063 0.000 1.421 143 H HN 0.464 nan 8.280 nan 0.000 0.555 144 A N 2.470 125.446 122.820 0.260 0.000 2.520 144 A HA 0.144 4.415 4.320 -0.083 0.000 0.245 144 A C 0.616 178.360 177.584 0.267 0.000 1.072 144 A CA -0.034 52.163 52.037 0.267 0.000 0.761 144 A CB 0.486 19.724 19.000 0.396 0.000 1.004 144 A HN 0.037 nan 8.150 nan 0.000 0.499 145 K N 1.212 121.705 120.400 0.156 0.000 2.148 145 K HA 0.173 4.444 4.320 -0.083 0.000 0.239 145 K C 1.347 177.896 176.600 -0.086 0.000 1.018 145 K CA -0.297 56.041 56.287 0.085 0.000 0.923 145 K CB 1.013 33.502 32.500 -0.018 0.000 1.117 145 K HN 0.803 nan 8.250 nan 0.000 0.477 146 K N 0.174 120.330 120.400 -0.407 0.000 2.211 146 K HA -0.163 4.108 4.320 -0.083 0.000 0.204 146 K C 0.178 176.522 176.600 -0.428 0.000 1.047 146 K CA 2.151 57.856 56.287 -0.970 0.000 0.935 146 K CB 0.045 31.992 32.500 -0.921 0.000 0.728 146 K HN 0.531 nan 8.250 nan 0.000 0.452 147 D N -0.389 119.824 120.400 -0.311 0.000 2.760 147 D HA 0.133 4.724 4.640 -0.083 0.000 0.314 147 D C -0.950 175.151 176.300 -0.331 0.000 1.464 147 D CA -0.477 53.382 54.000 -0.236 0.000 0.797 147 D CB 0.153 40.962 40.800 0.015 0.000 1.149 147 D HN 0.453 nan 8.370 nan 0.000 0.455 148 E N 0.124 119.989 120.200 -0.558 0.000 2.381 148 E HA 0.572 4.872 4.350 -0.083 0.000 0.286 148 E C -1.588 174.900 176.600 -0.187 0.000 0.960 148 E CA -0.876 55.366 56.400 -0.263 0.000 0.793 148 E CB 1.830 31.480 29.700 -0.084 0.000 1.225 148 E HN 0.103 nan 8.360 nan 0.000 0.420 149 A N 2.489 125.330 122.820 0.035 0.000 2.316 149 A HA 0.693 4.964 4.320 -0.083 0.000 0.284 149 A C -0.378 177.225 177.584 0.030 0.000 1.115 149 A CA -0.036 52.060 52.037 0.098 0.000 0.812 149 A CB 1.447 20.569 19.000 0.204 0.000 1.064 149 A HN 0.405 nan 8.150 nan 0.000 0.489 150 S N 0.173 115.873 115.700 -0.001 0.000 2.537 150 S HA 0.535 4.955 4.470 -0.083 0.000 0.270 150 S C 0.239 174.783 174.600 -0.094 0.000 1.142 150 S CA 0.456 58.651 58.200 -0.008 0.000 0.870 150 S CB 0.950 64.191 63.200 0.068 0.000 1.112 150 S HN 2.608 nan 8.310 nan 0.000 0.466 151 G N 2.942 111.543 108.800 -0.332 0.000 2.412 151 G HA2 -0.219 3.691 3.960 -0.083 0.000 0.297 151 G HA3 -0.219 3.691 3.960 -0.083 0.000 0.297 151 G C 0.396 174.904 174.900 -0.652 0.000 0.965 151 G CA 0.681 45.257 45.100 -0.873 0.000 1.134 151 G HN 1.465 nan 8.290 nan 0.000 0.511 152 F N -4.164 115.532 119.950 -0.424 0.000 2.840 152 F HA -0.227 4.251 4.527 -0.082 0.000 0.310 152 F C 1.174 176.551 175.800 -0.706 0.000 0.688 152 F CA -0.319 57.370 58.000 -0.519 0.000 1.286 152 F CB -2.317 36.422 39.000 -0.436 0.000 1.612 152 F HN 0.589 nan 8.300 nan 0.000 0.335 153 C N 0.552 119.642 119.300 -0.351 0.000 2.319 153 C HA 0.602 5.013 4.460 -0.083 0.000 0.323 153 C C 1.369 176.318 174.990 -0.068 0.000 1.277 153 C CA -0.507 58.444 59.018 -0.111 0.000 1.517 153 C CB 0.192 28.044 27.740 0.186 0.000 2.206 153 C HN 0.330 nan 8.230 nan 0.000 0.486 154 Y N 1.460 122.021 120.300 0.434 0.000 2.458 154 Y HA 0.485 4.986 4.550 -0.082 0.000 0.254 154 Y C 0.488 176.575 175.900 0.311 0.000 1.120 154 Y CA -0.084 58.240 58.100 0.372 0.000 1.282 154 Y CB 0.201 38.842 38.460 0.300 0.000 1.109 154 Y HN 0.591 nan 8.280 nan 0.000 0.526 155 L N 0.099 121.584 121.223 0.436 0.000 2.505 155 L HA 0.439 4.729 4.340 -0.083 0.000 0.259 155 L C -1.342 175.778 176.870 0.417 0.000 0.952 155 L CA -0.821 54.159 54.840 0.234 0.000 0.840 155 L CB 1.822 43.883 42.059 0.003 0.000 1.358 155 L HN -0.160 nan 8.230 nan 0.000 0.409 156 N N 3.016 122.092 118.700 0.628 0.000 2.645 156 N HA 0.061 4.751 4.740 -0.083 0.000 0.233 156 N C 0.291 175.890 175.510 0.149 0.000 1.058 156 N CA -0.161 53.093 53.050 0.339 0.000 0.942 156 N CB 0.760 39.365 38.487 0.198 0.000 1.210 156 N HN 0.766 nan 8.380 nan 0.000 0.512 157 D N 2.237 122.678 120.400 0.069 0.000 2.219 157 D HA -0.142 4.449 4.640 -0.083 0.000 0.205 157 D C 1.272 177.548 176.300 -0.040 0.000 0.970 157 D CA 0.472 54.456 54.000 -0.026 0.000 0.851 157 D CB -0.011 40.713 40.800 -0.127 0.000 0.943 157 D HN 0.377 nan 8.370 nan 0.000 0.488 158 A N 1.071 123.875 122.820 -0.028 0.000 1.933 158 A HA -0.054 4.216 4.320 -0.083 0.000 0.218 158 A C 2.611 180.113 177.584 -0.137 0.000 1.175 158 A CA 1.410 53.408 52.037 -0.065 0.000 0.628 158 A CB -0.728 18.236 19.000 -0.059 0.000 0.814 158 A HN 0.195 nan 8.150 nan 0.000 0.444 159 V N 0.233 120.029 119.914 -0.198 0.000 2.323 159 V HA -0.223 3.847 4.120 -0.083 0.000 0.244 159 V C 2.541 178.565 176.094 -0.116 0.000 1.041 159 V CA 1.777 63.935 62.300 -0.236 0.000 1.025 159 V CB -0.827 30.498 31.823 -0.829 0.000 0.656 159 V HN 0.571 nan 8.190 nan 0.000 0.451 160 L N 0.627 121.793 121.223 -0.094 0.000 2.081 160 L HA -0.152 4.138 4.340 -0.083 0.000 0.212 160 L C 2.620 179.488 176.870 -0.004 0.000 1.080 160 L CA 1.864 56.702 54.840 -0.004 0.000 0.754 160 L CB -1.241 40.834 42.059 0.027 0.000 0.893 160 L HN 0.494 nan 8.230 nan 0.000 0.433 161 G N 0.179 108.961 108.800 -0.030 0.000 2.408 161 G HA2 -0.168 3.743 3.960 -0.083 0.000 0.217 161 G HA3 -0.168 3.743 3.960 -0.083 0.000 0.217 161 G C 1.594 176.481 174.900 -0.023 0.000 1.150 161 G CA 0.538 45.619 45.100 -0.032 0.000 0.776 161 G HN 0.290 nan 8.290 nan 0.000 0.542 162 I N 0.334 120.886 120.570 -0.030 0.000 2.286 162 I HA -0.044 4.077 4.170 -0.083 0.000 0.245 162 I C 2.549 178.683 176.117 0.029 0.000 1.104 162 I CA 0.523 61.792 61.300 -0.051 0.000 1.397 162 I CB -0.165 37.721 38.000 -0.190 0.000 1.072 162 I HN 0.087 nan 8.210 nan 0.000 0.417 163 L N 0.446 121.730 121.223 0.102 0.000 2.265 163 L HA -0.185 4.105 4.340 -0.083 0.000 0.215 163 L C 2.631 179.553 176.870 0.087 0.000 1.117 163 L CA 0.861 55.780 54.840 0.130 0.000 0.782 163 L CB -0.480 41.657 42.059 0.130 0.000 0.914 163 L HN 0.244 nan 8.230 nan 0.000 0.441 164 R N 0.753 121.289 120.500 0.060 0.000 2.127 164 R HA -0.023 4.267 4.340 -0.083 0.000 0.217 164 R C 1.974 178.320 176.300 0.076 0.000 1.074 164 R CA 1.212 57.345 56.100 0.055 0.000 0.991 164 R CB -0.454 29.864 30.300 0.031 0.000 0.895 164 R HN 0.246 nan 8.270 nan 0.000 0.450 165 L N 0.327 121.594 121.223 0.073 0.000 2.291 165 L HA 0.009 4.299 4.340 -0.083 0.000 0.214 165 L C 2.081 179.072 176.870 0.202 0.000 1.120 165 L CA 0.494 55.413 54.840 0.132 0.000 0.799 165 L CB -0.290 41.784 42.059 0.025 0.000 0.925 165 L HN 0.076 nan 8.230 nan 0.000 0.446 166 R N 0.492 121.070 120.500 0.131 0.000 2.152 166 R HA -0.109 4.181 4.340 -0.083 0.000 0.232 166 R C 2.192 178.559 176.300 0.111 0.000 1.117 166 R CA 0.962 57.139 56.100 0.127 0.000 0.981 166 R CB -0.501 29.863 30.300 0.108 0.000 0.870 166 R HN 0.403 nan 8.270 nan 0.000 0.451 167 R N 0.236 120.795 120.500 0.098 0.000 2.117 167 R HA -0.180 4.110 4.340 -0.083 0.000 0.243 167 R C 2.185 178.506 176.300 0.035 0.000 1.143 167 R CA 1.853 57.991 56.100 0.062 0.000 0.968 167 R CB -0.082 30.252 30.300 0.057 0.000 0.863 167 R HN 0.190 nan 8.270 nan 0.000 0.444 168 K N -0.690 119.741 120.400 0.052 0.000 2.344 168 K HA 0.087 4.357 4.320 -0.083 0.000 0.200 168 K C -0.289 176.183 176.600 -0.214 0.000 1.132 168 K CA -0.027 56.196 56.287 -0.107 0.000 0.935 168 K CB 0.446 32.824 32.500 -0.202 0.000 1.089 168 K HN -0.136 nan 8.250 nan 0.000 0.496 169 F N 2.319 122.277 119.950 0.013 0.000 2.384 169 F HA 0.204 4.680 4.527 -0.085 0.000 0.338 169 F C 1.323 177.129 175.800 0.010 0.000 1.103 169 F CA -0.461 57.547 58.000 0.013 0.000 1.157 169 F CB 1.319 40.334 39.000 0.025 0.000 1.167 169 F HN -0.007 nan 8.300 nan 0.000 0.529 170 E N 1.505 121.790 120.200 0.142 0.000 2.340 170 E HA 0.090 4.391 4.350 -0.083 0.000 0.194 170 E C 0.234 176.880 176.600 0.078 0.000 0.996 170 E CA 0.528 56.973 56.400 0.074 0.000 0.869 170 E CB 0.326 30.030 29.700 0.008 0.000 0.835 170 E HN 0.508 nan 8.360 nan 0.000 0.493 171 R N 1.175 121.736 120.500 0.102 0.000 2.507 171 R HA 0.354 4.645 4.340 -0.083 0.000 0.298 171 R C -0.644 175.812 176.300 0.261 0.000 1.087 171 R CA -0.384 55.779 56.100 0.104 0.000 0.917 171 R CB 1.354 31.469 30.300 -0.309 0.000 1.173 171 R HN -0.074 nan 8.270 nan 0.000 0.472 172 I N 4.077 124.821 120.570 0.289 0.000 2.392 172 I HA 0.337 4.457 4.170 -0.083 0.000 0.295 172 I C -0.136 176.115 176.117 0.224 0.000 0.985 172 I CA -1.039 60.367 61.300 0.177 0.000 1.221 172 I CB 1.367 39.367 38.000 -0.001 0.000 1.366 172 I HN 0.399 nan 8.210 nan 0.000 0.467 173 L N 7.639 128.979 121.223 0.195 0.000 2.333 173 L HA 0.439 4.730 4.340 -0.083 0.000 0.280 173 L C -1.304 175.648 176.870 0.136 0.000 1.004 173 L CA -0.456 54.459 54.840 0.125 0.000 0.820 173 L CB 1.412 43.607 42.059 0.227 0.000 1.247 173 L HN 0.445 nan 8.230 nan 0.000 0.416 174 Y N 5.497 125.774 120.300 -0.038 0.000 2.342 174 Y HA 0.671 5.171 4.550 -0.084 0.000 0.338 174 Y C -1.176 174.753 175.900 0.048 0.000 0.965 174 Y CA -0.853 57.241 58.100 -0.010 0.000 1.159 174 Y CB 1.286 39.716 38.460 -0.050 0.000 1.157 174 Y HN 0.395 nan 8.280 nan 0.000 0.486 175 V N 6.310 125.988 119.914 -0.394 0.000 2.384 175 V HA 0.261 4.331 4.120 -0.083 0.000 0.287 175 V C -0.674 175.108 176.094 -0.520 0.000 1.020 175 V CA -0.828 61.282 62.300 -0.316 0.000 0.850 175 V CB 1.489 33.265 31.823 -0.078 0.000 0.987 175 V HN 0.697 nan 8.190 nan 0.000 0.436 176 D N 4.574 124.753 120.400 -0.368 0.000 2.472 176 D HA 0.351 4.942 4.640 -0.083 0.000 0.234 176 D C 0.354 176.723 176.300 0.116 0.000 1.088 176 D CA -0.262 53.641 54.000 -0.161 0.000 0.882 176 D CB 1.572 42.377 40.800 0.007 0.000 1.037 176 D HN 0.478 nan 8.370 nan 0.000 0.520 177 L N 2.408 123.719 121.223 0.147 0.000 2.629 177 L HA 0.156 4.447 4.340 -0.083 0.000 0.230 177 L C 1.230 178.284 176.870 0.307 0.000 1.151 177 L CA -0.145 54.855 54.840 0.267 0.000 0.924 177 L CB -0.005 42.205 42.059 0.251 0.000 1.137 177 L HN 0.326 nan 8.230 nan 0.000 0.457 178 D N 0.456 121.038 120.400 0.303 0.000 2.361 178 D HA -0.048 4.542 4.640 -0.083 0.000 0.239 178 D C 1.024 177.528 176.300 0.340 0.000 1.200 178 D CA -0.227 53.966 54.000 0.321 0.000 0.915 178 D CB 1.807 42.816 40.800 0.349 0.000 1.170 178 D HN -0.024 nan 8.370 nan 0.000 0.444 179 L N 2.642 124.008 121.223 0.239 0.000 2.191 179 L HA -0.093 4.198 4.340 -0.083 0.000 0.212 179 L C 0.196 177.076 176.870 0.016 0.000 1.103 179 L CA 1.647 56.456 54.840 -0.052 0.000 0.769 179 L CB -0.410 41.529 42.059 -0.200 0.000 0.908 179 L HN 0.369 nan 8.230 nan 0.000 0.438 180 H N -1.607 117.711 119.070 0.414 0.000 2.502 180 H HA 0.289 4.796 4.556 -0.083 0.000 0.338 180 H C -0.435 175.118 175.328 0.374 0.000 1.155 180 H CA -0.651 55.670 56.048 0.456 0.000 1.237 180 H CB 0.441 30.502 29.762 0.498 0.000 1.534 180 H HN 0.126 nan 8.280 nan 0.000 0.523 181 H N 1.231 120.382 119.070 0.134 0.000 2.964 181 H HA 0.024 4.531 4.556 -0.083 0.000 0.328 181 H C 0.556 175.777 175.328 -0.179 0.000 1.030 181 H CA -0.273 55.592 56.048 -0.306 0.000 1.445 181 H CB 0.546 29.919 29.762 -0.647 0.000 1.449 181 H HN 0.963 nan 8.280 nan 0.000 0.581 182 G N 4.689 113.319 108.800 -0.283 0.000 3.284 182 G HA2 -0.128 3.783 3.960 -0.083 0.000 0.251 182 G HA3 -0.128 3.783 3.960 -0.083 0.000 0.251 182 G C 1.004 175.536 174.900 -0.614 0.000 0.913 182 G CA 0.081 44.901 45.100 -0.466 0.000 1.947 182 G HN 0.861 nan 8.290 nan 0.000 0.635 183 D N 0.957 120.798 120.400 -0.932 0.000 2.149 183 D HA -0.192 4.398 4.640 -0.083 0.000 0.194 183 D C 2.222 178.374 176.300 -0.247 0.000 1.001 183 D CA 1.524 55.126 54.000 -0.665 0.000 0.849 183 D CB -0.872 39.681 40.800 -0.411 0.000 0.939 183 D HN 0.260 nan 8.370 nan 0.000 0.449 184 G N 0.541 109.247 108.800 -0.156 0.000 2.446 184 G HA2 -0.229 3.682 3.960 -0.083 0.000 0.217 184 G HA3 -0.229 3.682 3.960 -0.083 0.000 0.217 184 G C 1.920 176.771 174.900 -0.081 0.000 1.168 184 G CA 1.774 46.847 45.100 -0.045 0.000 0.771 184 G HN 0.351 nan 8.290 nan 0.000 0.551 185 V N 0.734 120.576 119.914 -0.119 0.000 2.427 185 V HA -0.125 3.945 4.120 -0.083 0.000 0.248 185 V C 2.521 178.616 176.094 0.001 0.000 1.051 185 V CA 2.143 64.348 62.300 -0.158 0.000 1.048 185 V CB -0.374 31.199 31.823 -0.417 0.000 0.666 185 V HN 0.608 nan 8.190 nan 0.000 0.456 186 E N 0.497 120.711 120.200 0.022 0.000 2.031 186 E HA -0.280 4.021 4.350 -0.083 0.000 0.193 186 E C 1.859 178.498 176.600 0.065 0.000 0.994 186 E CA 1.761 58.221 56.400 0.101 0.000 0.800 186 E CB -0.127 29.647 29.700 0.122 0.000 0.752 186 E HN 0.584 nan 8.360 nan 0.000 0.447 187 D N 0.467 120.874 120.400 0.012 0.000 2.123 187 D HA -0.176 4.415 4.640 -0.083 0.000 0.196 187 D C 1.861 178.165 176.300 0.006 0.000 0.992 187 D CA 1.441 55.452 54.000 0.018 0.000 0.833 187 D CB -0.494 40.322 40.800 0.025 0.000 0.954 187 D HN 0.344 nan 8.370 nan 0.000 0.455 188 A N -0.073 122.693 122.820 -0.090 0.000 1.940 188 A HA -0.159 4.111 4.320 -0.083 0.000 0.219 188 A C 1.457 178.711 177.584 -0.549 0.000 1.176 188 A CA 1.162 53.001 52.037 -0.331 0.000 0.631 188 A CB -0.641 17.904 19.000 -0.760 0.000 0.814 188 A HN 0.270 nan 8.150 nan 0.000 0.446 189 F N -0.469 119.487 119.950 0.010 0.000 2.698 189 F HA 0.141 4.619 4.527 -0.082 0.000 0.304 189 F C 1.990 177.802 175.800 0.019 0.000 1.108 189 F CA 0.350 58.365 58.000 0.025 0.000 1.263 189 F CB 0.194 39.186 39.000 -0.012 0.000 1.013 189 F HN 0.214 nan 8.300 nan 0.000 0.532 190 S N -0.741 115.010 115.700 0.084 0.000 2.474 190 S HA -0.132 4.288 4.470 -0.083 0.000 0.235 190 S C 1.187 175.632 174.600 -0.259 0.000 0.997 190 S CA 0.929 59.071 58.200 -0.097 0.000 0.949 190 S CB -0.700 62.359 63.200 -0.235 0.000 0.766 190 S HN 0.322 nan 8.310 nan 0.000 0.517 191 F N 1.841 121.826 119.950 0.059 0.000 2.641 191 F HA 0.420 4.899 4.527 -0.081 0.000 0.302 191 F C 1.083 176.903 175.800 0.033 0.000 1.098 191 F CA -0.199 57.823 58.000 0.036 0.000 1.318 191 F CB 0.579 39.589 39.000 0.016 0.000 1.035 191 F HN 0.224 nan 8.300 nan 0.000 0.551 192 T N -1.659 112.991 114.554 0.161 0.000 2.906 192 T HA 0.375 4.675 4.350 -0.083 0.000 0.295 192 T C 0.658 175.325 174.700 -0.055 0.000 1.061 192 T CA -0.164 61.988 62.100 0.087 0.000 1.000 192 T CB 1.528 70.496 68.868 0.167 0.000 1.103 192 T HN -0.037 nan 8.240 nan 0.000 0.486 193 S N 2.059 117.615 115.700 -0.239 0.000 2.554 193 S HA 0.278 4.698 4.470 -0.083 0.000 0.226 193 S C 1.362 175.871 174.600 -0.152 0.000 0.980 193 S CA -0.549 57.249 58.200 -0.669 0.000 0.939 193 S CB 0.051 62.400 63.200 -1.418 0.000 0.832 193 S HN 0.584 nan 8.310 nan 0.000 0.486 194 K N 1.224 121.627 120.400 0.005 0.000 2.155 194 K HA 0.215 4.485 4.320 -0.083 0.000 0.203 194 K C 0.127 176.846 176.600 0.198 0.000 1.052 194 K CA 0.582 56.935 56.287 0.111 0.000 0.948 194 K CB 0.002 32.553 32.500 0.084 0.000 0.728 194 K HN 0.328 nan 8.250 nan 0.000 0.448 195 V N 2.116 122.075 119.914 0.074 0.000 2.487 195 V HA 0.331 4.401 4.120 -0.083 0.000 0.298 195 V C -0.423 175.612 176.094 -0.098 0.000 1.028 195 V CA -0.602 61.644 62.300 -0.091 0.000 0.860 195 V CB 1.817 33.267 31.823 -0.622 0.000 0.991 195 V HN 0.128 nan 8.190 nan 0.000 0.427 196 M N 5.136 124.585 119.600 -0.251 0.000 2.294 196 M HA 0.599 5.030 4.480 -0.083 0.000 0.335 196 M C -0.146 176.081 176.300 -0.122 0.000 1.079 196 M CA -0.239 54.886 55.300 -0.293 0.000 0.982 196 M CB 1.856 33.953 32.600 -0.838 0.000 1.651 196 M HN 0.826 nan 8.290 nan 0.000 0.437 197 T N 1.917 116.488 114.554 0.027 0.000 2.859 197 T HA 0.718 5.018 4.350 -0.083 0.000 0.281 197 T C -0.766 174.006 174.700 0.120 0.000 1.005 197 T CA -0.760 61.445 62.100 0.174 0.000 1.025 197 T CB 1.519 70.571 68.868 0.306 0.000 0.977 197 T HN 0.460 nan 8.240 nan 0.000 0.458 198 V N 2.507 122.483 119.914 0.104 0.000 2.483 198 V HA 0.714 4.784 4.120 -0.083 0.000 0.297 198 V C -0.262 175.892 176.094 0.100 0.000 1.027 198 V CA -0.726 61.618 62.300 0.073 0.000 0.855 198 V CB 1.801 33.643 31.823 0.031 0.000 0.995 198 V HN 1.089 nan 8.190 nan 0.000 0.424 199 S N 5.264 121.075 115.700 0.185 0.000 2.647 199 S HA 0.742 5.163 4.470 -0.083 0.000 0.300 199 S C -1.258 173.529 174.600 0.312 0.000 1.129 199 S CA -0.447 57.943 58.200 0.315 0.000 1.029 199 S CB 0.915 64.427 63.200 0.520 0.000 1.007 199 S HN 0.470 nan 8.310 nan 0.000 0.484 200 L N 7.955 129.320 121.223 0.238 0.000 2.262 200 L HA 0.596 4.886 4.340 -0.083 0.000 0.288 200 L C 0.302 177.361 176.870 0.314 0.000 1.035 200 L CA -0.063 54.835 54.840 0.097 0.000 0.820 200 L CB 0.784 42.846 42.059 0.006 0.000 1.204 200 L HN 0.745 nan 8.230 nan 0.000 0.424 201 H N 1.485 120.746 119.070 0.317 0.000 3.008 201 H HA 0.401 4.907 4.556 -0.083 0.000 0.354 201 H C -1.076 174.496 175.328 0.407 0.000 1.252 201 H CA -1.228 55.042 56.048 0.371 0.000 1.117 201 H CB 1.549 31.511 29.762 0.334 0.000 1.857 201 H HN 0.389 nan 8.280 nan 0.000 0.547 202 K N 1.153 121.754 120.400 0.336 0.000 2.350 202 K HA 0.276 4.546 4.320 -0.083 0.000 0.279 202 K C -1.581 175.201 176.600 0.303 0.000 1.027 202 K CA -0.289 56.110 56.287 0.187 0.000 0.969 202 K CB 0.434 32.675 32.500 -0.432 0.000 0.954 202 K HN 0.416 nan 8.250 nan 0.000 0.474 203 F N 3.352 123.352 119.950 0.084 0.000 2.536 203 F HA 0.410 4.890 4.527 -0.079 0.000 0.322 203 F C -1.178 174.647 175.800 0.042 0.000 1.144 203 F CA -0.148 57.927 58.000 0.125 0.000 0.924 203 F CB 1.898 40.953 39.000 0.091 0.000 1.181 203 F HN 0.590 nan 8.300 nan 0.000 0.438 204 S N 6.415 121.906 115.700 -0.348 0.000 2.579 204 S HA 0.467 4.887 4.470 -0.083 0.000 0.290 204 S C -3.184 171.276 174.600 -0.232 0.000 1.123 204 S CA -1.037 57.048 58.200 -0.192 0.000 0.894 204 S CB 1.417 64.566 63.200 -0.085 0.000 1.095 204 S HN 0.353 nan 8.310 nan 0.000 0.450 205 P HA 0.318 nan 4.420 nan 0.000 0.260 205 P C 0.931 178.208 177.300 -0.039 0.000 1.185 205 P CA 1.740 64.769 63.100 -0.119 0.000 0.763 205 P CB 0.260 31.926 31.700 -0.056 0.000 0.776 206 G N 2.505 111.282 108.800 -0.037 0.000 2.194 206 G HA2 -0.255 3.655 3.960 -0.083 0.000 0.236 206 G HA3 -0.255 3.655 3.960 -0.083 0.000 0.236 206 G C -0.137 174.804 174.900 0.069 0.000 0.987 206 G CA -0.619 44.488 45.100 0.013 0.000 0.635 206 G HN 0.508 nan 8.290 nan 0.000 0.520 207 F N 2.082 121.980 119.950 -0.086 0.000 2.405 207 F HA 0.705 5.182 4.527 -0.083 0.000 0.355 207 F C 0.519 176.311 175.800 -0.013 0.000 1.121 207 F CA -2.022 55.961 58.000 -0.030 0.000 1.112 207 F CB 0.367 39.332 39.000 -0.058 0.000 1.126 207 F HN 0.131 nan 8.300 nan 0.000 0.481 208 F N 9.228 128.820 119.950 -0.596 0.000 2.629 208 F HA 0.151 4.629 4.527 -0.082 0.000 0.377 208 F C -1.403 174.261 175.800 -0.227 0.000 1.101 208 F CA -1.133 56.613 58.000 -0.423 0.000 1.301 208 F CB 0.715 39.408 39.000 -0.512 0.000 1.062 208 F HN 0.412 nan 8.300 nan 0.000 0.583 209 P HA 0.191 nan 4.420 nan 0.000 0.268 209 P C 0.525 177.470 177.300 -0.592 0.000 1.329 209 P CA 0.927 63.120 63.100 -1.510 0.000 0.899 209 P CB 0.479 31.298 31.700 -1.468 0.000 1.378 210 G N 0.408 109.013 108.800 -0.325 0.000 2.136 210 G HA2 -0.198 3.712 3.960 -0.083 0.000 0.242 210 G HA3 -0.198 3.712 3.960 -0.083 0.000 0.242 210 G C 0.235 175.072 174.900 -0.104 0.000 0.989 210 G CA 0.489 45.450 45.100 -0.232 0.000 0.682 210 G HN 0.608 nan 8.290 nan 0.000 0.522 211 T N -3.556 111.019 114.554 0.034 0.000 2.807 211 T HA 0.799 5.099 4.350 -0.083 0.000 0.277 211 T C 1.111 175.931 174.700 0.200 0.000 1.006 211 T CA 0.198 62.416 62.100 0.195 0.000 1.006 211 T CB 1.869 70.852 68.868 0.191 0.000 1.274 211 T HN 2.052 nan 8.240 nan 0.000 0.569 212 G N 0.768 109.522 108.800 -0.076 0.000 2.303 212 G HA2 -0.098 3.812 3.960 -0.083 0.000 0.260 212 G HA3 -0.098 3.812 3.960 -0.083 0.000 0.260 212 G C -0.426 174.354 174.900 -0.200 0.000 1.106 212 G CA -0.028 44.787 45.100 -0.475 0.000 0.900 212 G HN 1.021 nan 8.290 nan 0.000 0.495 213 D N -0.946 119.210 120.400 -0.406 0.000 2.354 213 D HA 0.411 5.001 4.640 -0.083 0.000 0.247 213 D C 1.615 177.611 176.300 -0.507 0.000 1.138 213 D CA 0.019 53.465 54.000 -0.922 0.000 0.958 213 D CB 1.593 41.893 40.800 -0.832 0.000 1.144 213 D HN 0.284 nan 8.370 nan 0.000 0.458 214 V N 2.032 121.622 119.914 -0.541 0.000 2.568 214 V HA -0.231 3.840 4.120 -0.083 0.000 0.253 214 V C 2.003 177.845 176.094 -0.419 0.000 1.072 214 V CA 2.918 64.946 62.300 -0.453 0.000 1.084 214 V CB -0.594 30.888 31.823 -0.568 0.000 0.676 214 V HN 0.670 nan 8.190 nan 0.000 0.469 215 S N -0.628 114.825 115.700 -0.411 0.000 2.447 215 S HA -0.112 4.309 4.470 -0.083 0.000 0.233 215 S C 1.018 175.564 174.600 -0.089 0.000 1.006 215 S CA 0.674 58.752 58.200 -0.203 0.000 0.957 215 S CB -0.458 62.656 63.200 -0.143 0.000 0.773 215 S HN 0.719 nan 8.310 nan 0.000 0.507 216 D N 2.162 122.485 120.400 -0.128 0.000 2.346 216 D HA 0.199 4.789 4.640 -0.083 0.000 0.260 216 D C 0.703 176.967 176.300 -0.060 0.000 1.252 216 D CA 0.117 54.066 54.000 -0.086 0.000 0.895 216 D CB 1.217 41.964 40.800 -0.089 0.000 1.097 216 D HN 0.224 nan 8.370 nan 0.000 0.489 217 V N 1.339 121.209 119.914 -0.073 0.000 3.337 217 V HA 0.637 4.707 4.120 -0.083 0.000 0.307 217 V C 0.709 176.743 176.094 -0.100 0.000 1.505 217 V CA 0.441 62.699 62.300 -0.070 0.000 1.072 217 V CB -0.146 31.615 31.823 -0.104 0.000 0.929 217 V HN 0.770 nan 8.190 nan 0.000 0.455 218 G N 0.805 109.529 108.800 -0.126 0.000 2.462 218 G HA2 0.240 4.150 3.960 -0.083 0.000 0.685 218 G HA3 0.240 4.150 3.960 -0.083 0.000 0.685 218 G C -1.709 173.032 174.900 -0.264 0.000 1.295 218 G CA -0.372 44.626 45.100 -0.170 0.000 0.941 218 G HN 0.469 nan 8.290 nan 0.000 0.554 219 L N 0.742 121.723 121.223 -0.403 0.000 2.393 219 L HA 0.832 5.122 4.340 -0.083 0.000 0.260 219 L C 1.573 178.325 176.870 -0.197 0.000 1.002 219 L CA 0.875 55.473 54.840 -0.403 0.000 0.818 219 L CB 0.503 42.119 42.059 -0.737 0.000 1.369 219 L HN 2.607 nan 8.230 nan 0.000 0.412 220 G N 2.579 111.393 108.800 0.023 0.000 2.651 220 G HA2 -0.376 3.534 3.960 -0.083 0.000 0.315 220 G HA3 -0.376 3.534 3.960 -0.083 0.000 0.315 220 G C 0.817 175.780 174.900 0.105 0.000 1.258 220 G CA 0.676 45.861 45.100 0.143 0.000 1.002 220 G HN 0.687 nan 8.290 nan 0.000 0.551 221 K N 1.606 122.090 120.400 0.140 0.000 2.585 221 K HA 0.118 4.388 4.320 -0.083 0.000 0.194 221 K C 2.064 178.695 176.600 0.053 0.000 1.037 221 K CA 0.823 57.165 56.287 0.093 0.000 0.964 221 K CB -0.181 32.366 32.500 0.078 0.000 0.787 221 K HN 0.597 nan 8.250 nan 0.000 0.488 222 G N 1.003 109.839 108.800 0.059 0.000 3.453 222 G HA2 -0.014 3.896 3.960 -0.083 0.000 0.263 222 G HA3 -0.014 3.896 3.960 -0.083 0.000 0.263 222 G C 0.010 175.000 174.900 0.150 0.000 1.060 222 G CA -0.504 44.629 45.100 0.054 0.000 0.793 222 G HN 0.102 nan 8.290 nan 0.000 0.532 223 R N -0.080 120.473 120.500 0.089 0.000 2.538 223 R HA 0.161 4.451 4.340 -0.083 0.000 0.282 223 R C 0.147 176.484 176.300 0.062 0.000 1.009 223 R CA 0.216 56.258 56.100 -0.096 0.000 1.063 223 R CB -0.073 30.088 30.300 -0.230 0.000 0.945 223 R HN 0.350 nan 8.270 nan 0.000 0.414 224 Y N 1.128 121.478 120.300 0.083 0.000 4.766 224 Y HA -0.313 4.203 4.550 -0.057 0.000 0.289 224 Y C -0.280 175.576 175.900 -0.072 0.000 0.965 224 Y CA 1.051 59.150 58.100 -0.001 0.000 1.738 224 Y CB -2.046 36.388 38.460 -0.043 0.000 1.062 224 Y HN 0.699 nan 8.280 nan 0.000 0.440 225 Y N 0.378 120.743 120.300 0.110 0.000 2.775 225 Y HA 0.570 5.082 4.550 -0.064 0.000 0.349 225 Y C 0.353 176.252 175.900 -0.003 0.000 1.094 225 Y CA 0.242 58.369 58.100 0.045 0.000 1.467 225 Y CB 0.668 39.165 38.460 0.061 0.000 1.272 225 Y HN -0.044 nan 8.280 nan 0.000 0.515 226 S N 0.121 115.884 115.700 0.105 0.000 2.649 226 S HA 0.548 4.968 4.470 -0.083 0.000 0.274 226 S C -1.065 173.571 174.600 0.061 0.000 1.176 226 S CA -0.690 57.559 58.200 0.081 0.000 0.988 226 S CB 1.426 64.665 63.200 0.065 0.000 1.071 226 S HN -0.099 nan 8.310 nan 0.000 0.478 227 V N 4.548 124.499 119.914 0.061 0.000 2.487 227 V HA 0.572 4.642 4.120 -0.083 0.000 0.298 227 V C -0.636 175.491 176.094 0.054 0.000 1.028 227 V CA -0.820 61.506 62.300 0.043 0.000 0.860 227 V CB 1.832 33.669 31.823 0.023 0.000 0.991 227 V HN 0.794 nan 8.190 nan 0.000 0.427 228 N N 3.126 121.832 118.700 0.010 0.000 2.399 228 N HA 0.439 5.129 4.740 -0.083 0.000 0.284 228 N C -1.024 174.415 175.510 -0.118 0.000 1.025 228 N CA -0.333 52.726 53.050 0.014 0.000 0.885 228 N CB 2.606 41.080 38.487 -0.022 0.000 1.339 228 N HN 0.379 nan 8.380 nan 0.000 0.487 229 V N 4.022 123.828 119.914 -0.180 0.000 2.240 229 V HA 0.252 4.322 4.120 -0.083 0.000 0.265 229 V C -1.963 173.876 176.094 -0.424 0.000 1.073 229 V CA -1.536 60.602 62.300 -0.271 0.000 0.857 229 V CB 0.675 32.363 31.823 -0.226 0.000 1.114 229 V HN 0.468 nan 8.190 nan 0.000 0.469 230 P HA 0.337 nan 4.420 nan 0.000 0.271 230 P C -0.545 176.654 177.300 -0.168 0.000 1.226 230 P CA 0.312 63.222 63.100 -0.316 0.000 0.765 230 P CB 1.517 32.981 31.700 -0.393 0.000 0.835 231 I N 2.182 122.726 120.570 -0.042 0.000 3.042 231 I HA 0.325 4.446 4.170 -0.083 0.000 0.310 231 I C 0.302 176.473 176.117 0.091 0.000 1.117 231 I CA -1.078 60.206 61.300 -0.028 0.000 1.003 231 I CB 2.390 40.311 38.000 -0.133 0.000 1.228 231 I HN 0.213 nan 8.210 nan 0.000 0.443 232 Q N 1.536 121.348 119.800 0.020 0.000 2.333 232 Q HA 0.398 4.688 4.340 -0.083 0.000 0.266 232 Q C -1.318 174.729 176.000 0.078 0.000 1.053 232 Q CA -0.919 54.915 55.803 0.052 0.000 0.890 232 Q CB 1.116 29.859 28.738 0.008 0.000 1.337 232 Q HN 0.407 nan 8.270 nan 0.000 0.474 233 D N -0.298 120.148 120.400 0.077 0.000 2.364 233 D HA 0.201 4.792 4.640 -0.083 0.000 0.236 233 D C 1.175 177.504 176.300 0.049 0.000 1.221 233 D CA 1.512 55.576 54.000 0.108 0.000 0.891 233 D CB 0.314 41.141 40.800 0.045 0.000 1.190 233 D HN 0.772 nan 8.370 nan 0.000 0.449 234 G N 0.358 109.198 108.800 0.066 0.000 2.304 234 G HA2 -0.328 3.582 3.960 -0.083 0.000 0.252 234 G HA3 -0.328 3.582 3.960 -0.083 0.000 0.252 234 G C 0.665 175.549 174.900 -0.026 0.000 1.014 234 G CA 0.225 45.336 45.100 0.018 0.000 0.619 234 G HN 0.610 nan 8.290 nan 0.000 0.525 235 I N 1.838 122.347 120.570 -0.102 0.000 2.906 235 I HA 0.138 4.258 4.170 -0.083 0.000 0.302 235 I C 0.745 176.814 176.117 -0.079 0.000 1.220 235 I CA 0.635 61.851 61.300 -0.139 0.000 1.441 235 I CB 0.313 38.133 38.000 -0.299 0.000 1.336 235 I HN 0.436 nan 8.210 nan 0.000 0.565 236 Q N 5.316 125.095 119.800 -0.035 0.000 2.286 236 Q HA 0.187 4.477 4.340 -0.083 0.000 0.250 236 Q C 0.561 176.568 176.000 0.012 0.000 1.021 236 Q CA -0.916 54.875 55.803 -0.019 0.000 0.930 236 Q CB 1.038 29.766 28.738 -0.016 0.000 1.266 236 Q HN 0.607 nan 8.270 nan 0.000 0.491 237 D N 1.078 121.476 120.400 -0.003 0.000 2.160 237 D HA -0.264 4.326 4.640 -0.083 0.000 0.189 237 D C 1.468 177.830 176.300 0.103 0.000 1.003 237 D CA 1.793 55.809 54.000 0.027 0.000 0.846 237 D CB 0.102 40.894 40.800 -0.013 0.000 0.949 237 D HN 0.601 nan 8.370 nan 0.000 0.446 238 E N 0.547 120.787 120.200 0.066 0.000 2.031 238 E HA -0.225 4.076 4.350 -0.083 0.000 0.193 238 E C 2.024 178.687 176.600 0.106 0.000 0.994 238 E CA 1.287 57.739 56.400 0.086 0.000 0.800 238 E CB 0.057 29.783 29.700 0.043 0.000 0.752 238 E HN -0.046 nan 8.360 nan 0.000 0.447 239 K N -0.279 120.157 120.400 0.060 0.000 2.113 239 K HA -0.235 4.035 4.320 -0.083 0.000 0.208 239 K C 2.014 178.627 176.600 0.022 0.000 1.047 239 K CA 1.633 57.933 56.287 0.022 0.000 0.928 239 K CB -0.533 31.960 32.500 -0.012 0.000 0.716 239 K HN 0.235 nan 8.250 nan 0.000 0.446 240 Y N -0.527 119.740 120.300 -0.055 0.000 2.163 240 Y HA -0.228 4.274 4.550 -0.079 0.000 0.288 240 Y C 2.066 177.952 175.900 -0.024 0.000 1.136 240 Y CA 1.972 60.029 58.100 -0.072 0.000 1.147 240 Y CB -0.516 37.901 38.460 -0.072 0.000 0.987 240 Y HN 0.242 nan 8.280 nan 0.000 0.509 241 Y N 0.785 121.176 120.300 0.152 0.000 2.181 241 Y HA -0.283 4.221 4.550 -0.077 0.000 0.288 241 Y C 2.429 178.289 175.900 -0.066 0.000 1.146 241 Y CA 2.063 60.199 58.100 0.059 0.000 1.164 241 Y CB -0.369 38.124 38.460 0.056 0.000 0.982 241 Y HN 0.224 nan 8.280 nan 0.000 0.515 242 Q N 0.229 120.023 119.800 -0.010 0.000 2.030 242 Q HA -0.230 4.060 4.340 -0.083 0.000 0.204 242 Q C 2.277 178.133 176.000 -0.241 0.000 0.986 242 Q CA 2.566 58.300 55.803 -0.113 0.000 0.843 242 Q CB -0.296 28.426 28.738 -0.027 0.000 0.904 242 Q HN 0.571 nan 8.270 nan 0.000 0.420 243 I N -0.110 120.317 120.570 -0.238 0.000 2.163 243 I HA -0.355 3.765 4.170 -0.083 0.000 0.243 243 I C 2.714 178.623 176.117 -0.347 0.000 1.085 243 I CA 0.859 61.988 61.300 -0.284 0.000 1.347 243 I CB -0.469 37.328 38.000 -0.338 0.000 1.044 243 I HN 0.425 nan 8.210 nan 0.000 0.408 244 C N 0.879 119.918 119.300 -0.435 0.000 2.453 244 C HA -0.150 4.260 4.460 -0.083 0.000 0.277 244 C C 2.910 177.605 174.990 -0.491 0.000 1.262 244 C CA 1.079 59.848 59.018 -0.414 0.000 1.718 244 C CB -0.898 26.637 27.740 -0.342 0.000 2.031 244 C HN 0.502 nan 8.230 nan 0.000 0.480 245 E N 0.492 120.232 120.200 -0.767 0.000 2.085 245 E HA -0.184 4.117 4.350 -0.083 0.000 0.194 245 E C 2.327 178.579 176.600 -0.581 0.000 0.994 245 E CA 1.636 57.418 56.400 -1.029 0.000 0.801 245 E CB -0.484 28.442 29.700 -1.291 0.000 0.743 245 E HN 0.688 nan 8.360 nan 0.000 0.453 246 S N -0.144 115.334 115.700 -0.370 0.000 2.351 246 S HA -0.149 4.271 4.470 -0.083 0.000 0.220 246 S C 2.211 176.732 174.600 -0.130 0.000 1.035 246 S CA 1.917 60.001 58.200 -0.193 0.000 1.031 246 S CB -0.481 62.624 63.200 -0.159 0.000 0.928 246 S HN 0.171 nan 8.310 nan 0.000 0.433 247 V N 2.234 122.061 119.914 -0.145 0.000 2.295 247 V HA -0.133 3.937 4.120 -0.083 0.000 0.246 247 V C 2.506 178.598 176.094 -0.002 0.000 1.049 247 V CA 1.947 64.201 62.300 -0.075 0.000 1.024 247 V CB -0.801 30.964 31.823 -0.096 0.000 0.648 247 V HN 0.509 nan 8.190 nan 0.000 0.447 248 L N -0.232 120.980 121.223 -0.018 0.000 2.265 248 L HA -0.201 4.089 4.340 -0.083 0.000 0.215 248 L C 2.480 179.577 176.870 0.379 0.000 1.117 248 L CA 1.396 56.356 54.840 0.199 0.000 0.782 248 L CB -0.485 41.660 42.059 0.144 0.000 0.914 248 L HN 0.344 nan 8.230 nan 0.000 0.441 249 K N 0.429 120.955 120.400 0.210 0.000 1.980 249 K HA -0.146 4.124 4.320 -0.083 0.000 0.208 249 K C 2.014 178.736 176.600 0.202 0.000 1.043 249 K CA 1.224 57.685 56.287 0.290 0.000 0.938 249 K CB -0.042 32.558 32.500 0.166 0.000 0.724 249 K HN 0.090 nan 8.250 nan 0.000 0.438 250 E N 0.500 120.760 120.200 0.101 0.000 2.130 250 E HA -0.172 4.129 4.350 -0.083 0.000 0.196 250 E C 2.144 178.780 176.600 0.058 0.000 0.998 250 E CA 1.438 57.870 56.400 0.052 0.000 0.806 250 E CB -0.595 29.111 29.700 0.010 0.000 0.738 250 E HN 0.207 nan 8.360 nan 0.000 0.459 251 V N 0.708 120.679 119.914 0.095 0.000 2.427 251 V HA -0.236 3.834 4.120 -0.083 0.000 0.248 251 V C 2.208 178.375 176.094 0.122 0.000 1.051 251 V CA 1.582 63.942 62.300 0.100 0.000 1.048 251 V CB -0.676 31.214 31.823 0.111 0.000 0.666 251 V HN 0.181 nan 8.190 nan 0.000 0.456 252 Y N 0.804 121.080 120.300 -0.039 0.000 2.352 252 Y HA -0.178 4.323 4.550 -0.081 0.000 0.292 252 Y C 2.476 178.280 175.900 -0.160 0.000 1.136 252 Y CA 1.801 59.738 58.100 -0.271 0.000 1.227 252 Y CB -0.165 37.964 38.460 -0.551 0.000 0.991 252 Y HN 0.292 nan 8.280 nan 0.000 0.545 253 Q N 0.260 120.017 119.800 -0.072 0.000 1.941 253 Q HA -0.076 4.214 4.340 -0.083 0.000 0.201 253 Q C 2.455 178.370 176.000 -0.142 0.000 0.982 253 Q CA 2.294 58.025 55.803 -0.119 0.000 0.839 253 Q CB -0.760 27.964 28.738 -0.023 0.000 0.904 253 Q HN 0.407 nan 8.270 nan 0.000 0.427 254 A N -1.041 121.740 122.820 -0.065 0.000 2.015 254 A HA -0.083 4.187 4.320 -0.083 0.000 0.219 254 A C 1.832 179.423 177.584 0.011 0.000 1.163 254 A CA 1.248 53.257 52.037 -0.046 0.000 0.646 254 A CB -0.569 18.403 19.000 -0.047 0.000 0.806 254 A HN 0.533 nan 8.150 nan 0.000 0.448 255 F N -0.232 119.634 119.950 -0.141 0.000 2.500 255 F HA 0.195 4.664 4.527 -0.097 0.000 0.285 255 F C 0.773 176.482 175.800 -0.150 0.000 1.088 255 F CA 0.529 58.477 58.000 -0.087 0.000 1.432 255 F CB -0.051 38.931 39.000 -0.030 0.000 1.131 255 F HN 0.439 nan 8.300 nan 0.000 0.582 256 N N 1.515 120.018 118.700 -0.327 0.000 2.641 256 N HA -0.133 4.557 4.740 -0.083 0.000 0.267 256 N C -2.645 172.612 175.510 -0.421 0.000 1.087 256 N CA -0.066 52.649 53.050 -0.558 0.000 0.731 256 N CB -0.556 37.657 38.487 -0.456 0.000 0.886 256 N HN 0.082 nan 8.380 nan 0.000 0.547 257 P HA 0.044 nan 4.420 nan 0.000 0.272 257 P C 0.100 177.438 177.300 0.063 0.000 1.230 257 P CA -0.079 63.048 63.100 0.045 0.000 0.788 257 P CB 1.067 32.985 31.700 0.363 0.000 0.949 258 K N 0.780 121.256 120.400 0.126 0.000 2.214 258 K HA 0.339 4.609 4.320 -0.083 0.000 0.201 258 K C 0.742 177.472 176.600 0.217 0.000 1.049 258 K CA 0.807 57.241 56.287 0.244 0.000 0.978 258 K CB -0.015 32.709 32.500 0.373 0.000 0.842 258 K HN 0.638 nan 8.250 nan 0.000 0.474 259 A N -0.387 122.439 122.820 0.009 0.000 2.479 259 A HA 0.727 4.997 4.320 -0.083 0.000 0.296 259 A C -1.426 176.128 177.584 -0.050 0.000 1.121 259 A CA -0.676 51.181 52.037 -0.300 0.000 0.743 259 A CB 1.825 20.209 19.000 -1.027 0.000 1.323 259 A HN -0.119 nan 8.150 nan 0.000 0.415 260 V N 0.492 120.379 119.914 -0.046 0.000 2.638 260 V HA 0.534 4.605 4.120 -0.083 0.000 0.306 260 V C -0.858 175.243 176.094 0.012 0.000 1.052 260 V CA -0.538 61.800 62.300 0.064 0.000 0.885 260 V CB 1.744 33.669 31.823 0.170 0.000 0.999 260 V HN 0.696 nan 8.190 nan 0.000 0.424 261 V N 5.662 125.612 119.914 0.061 0.000 2.409 261 V HA 0.520 4.591 4.120 -0.083 0.000 0.291 261 V C -0.677 175.456 176.094 0.065 0.000 1.020 261 V CA -0.526 61.822 62.300 0.080 0.000 0.848 261 V CB 1.624 33.546 31.823 0.165 0.000 0.990 261 V HN 0.633 nan 8.190 nan 0.000 0.430 262 L N 4.774 125.997 121.223 0.001 0.000 2.325 262 L HA 0.537 4.828 4.340 -0.083 0.000 0.281 262 L C -0.301 176.552 176.870 -0.028 0.000 1.004 262 L CA 0.108 54.919 54.840 -0.049 0.000 0.823 262 L CB 1.627 43.665 42.059 -0.034 0.000 1.236 262 L HN 0.660 nan 8.230 nan 0.000 0.415 263 Q N 5.302 125.074 119.800 -0.046 0.000 2.278 263 Q HA 0.388 4.678 4.340 -0.083 0.000 0.257 263 Q C -1.109 174.942 176.000 0.086 0.000 0.928 263 Q CA -0.288 55.535 55.803 0.033 0.000 0.932 263 Q CB 1.335 30.115 28.738 0.071 0.000 1.221 263 Q HN 0.819 nan 8.270 nan 0.000 0.434 264 L N 3.567 124.881 121.223 0.152 0.000 3.096 264 L HA 0.356 4.647 4.340 -0.083 0.000 0.272 264 L C 0.857 177.985 176.870 0.430 0.000 1.311 264 L CA -0.744 54.262 54.840 0.276 0.000 0.943 264 L CB 0.771 43.038 42.059 0.346 0.000 1.348 264 L HN 0.645 nan 8.230 nan 0.000 0.562 265 G N 0.332 109.332 108.800 0.333 0.000 2.224 265 G HA2 0.145 4.055 3.960 -0.083 0.000 0.239 265 G HA3 0.145 4.055 3.960 -0.083 0.000 0.239 265 G C 0.888 175.966 174.900 0.296 0.000 1.240 265 G CA 0.370 45.691 45.100 0.368 0.000 0.896 265 G HN 0.536 nan 8.290 nan 0.000 0.496 266 A N 2.105 125.030 122.820 0.175 0.000 2.302 266 A HA 0.182 4.452 4.320 -0.083 0.000 0.219 266 A C 1.556 179.083 177.584 -0.095 0.000 1.243 266 A CA 0.764 52.759 52.037 -0.070 0.000 0.856 266 A CB 0.017 18.733 19.000 -0.473 0.000 0.893 266 A HN 0.641 nan 8.150 nan 0.000 0.491 267 D N -0.434 119.960 120.400 -0.011 0.000 2.352 267 D HA -0.096 4.495 4.640 -0.083 0.000 0.232 267 D C 1.304 177.626 176.300 0.038 0.000 1.055 267 D CA 1.232 55.254 54.000 0.037 0.000 0.891 267 D CB -0.858 40.065 40.800 0.205 0.000 0.897 267 D HN 0.412 nan 8.370 nan 0.000 0.529 268 T N -2.326 112.246 114.554 0.030 0.000 3.031 268 T HA 0.124 4.424 4.350 -0.083 0.000 0.254 268 T C 0.904 175.639 174.700 0.058 0.000 1.060 268 T CA -0.420 61.719 62.100 0.065 0.000 1.135 268 T CB -0.187 68.776 68.868 0.158 0.000 0.896 268 T HN -0.075 nan 8.240 nan 0.000 0.472 269 I N 3.080 123.642 120.570 -0.012 0.000 2.815 269 I HA 0.332 4.452 4.170 -0.083 0.000 0.291 269 I C 1.112 177.208 176.117 -0.035 0.000 1.209 269 I CA -0.605 60.665 61.300 -0.050 0.000 1.431 269 I CB -0.157 37.776 38.000 -0.111 0.000 1.351 269 I HN 0.383 nan 8.210 nan 0.000 0.585 270 A N 4.720 127.517 122.820 -0.037 0.000 2.520 270 A HA 0.443 4.713 4.320 -0.083 0.000 0.235 270 A C 1.370 178.926 177.584 -0.047 0.000 1.065 270 A CA 0.459 52.479 52.037 -0.028 0.000 0.764 270 A CB -0.537 18.442 19.000 -0.035 0.000 1.002 270 A HN 1.480 nan 8.150 nan 0.000 0.502 271 G N 0.670 109.450 108.800 -0.034 0.000 2.234 271 G HA2 -0.210 3.700 3.960 -0.083 0.000 0.235 271 G HA3 -0.210 3.700 3.960 -0.083 0.000 0.235 271 G C 0.198 175.076 174.900 -0.037 0.000 0.997 271 G CA 0.352 45.423 45.100 -0.047 0.000 0.623 271 G HN 1.038 nan 8.290 nan 0.000 0.514 272 D N 1.953 122.341 120.400 -0.019 0.000 2.424 272 D HA 0.234 4.824 4.640 -0.083 0.000 0.244 272 D C -0.215 176.116 176.300 0.051 0.000 1.134 272 D CA -0.680 53.330 54.000 0.017 0.000 0.881 272 D CB 1.551 42.377 40.800 0.042 0.000 1.191 272 D HN 0.181 nan 8.370 nan 0.000 0.445 273 P HA -0.164 nan 4.420 nan 0.000 0.226 273 P C 1.366 178.709 177.300 0.072 0.000 1.146 273 P CA 0.632 63.766 63.100 0.056 0.000 0.773 273 P CB 0.203 31.932 31.700 0.048 0.000 0.772 274 M N -0.704 118.967 119.600 0.119 0.000 2.296 274 M HA -0.003 4.427 4.480 -0.083 0.000 0.265 274 M C 1.028 177.388 176.300 0.101 0.000 1.064 274 M CA 0.672 56.056 55.300 0.140 0.000 1.109 274 M CB -1.189 31.540 32.600 0.215 0.000 1.396 274 M HN -0.069 nan 8.290 nan 0.000 0.430 275 C N 0.725 120.066 119.300 0.069 0.000 3.886 275 C HA -0.225 4.185 4.460 -0.083 0.000 0.295 275 C C 1.583 176.597 174.990 0.041 0.000 1.411 275 C CA 0.499 59.545 59.018 0.048 0.000 2.059 275 C CB -2.337 25.426 27.740 0.039 0.000 1.329 275 C HN 0.767 nan 8.230 nan 0.000 0.670 276 S N -1.216 114.501 115.700 0.029 0.000 2.885 276 S HA 0.413 4.833 4.470 -0.083 0.000 0.172 276 S C 0.625 175.334 174.600 0.180 0.000 0.703 276 S CA -0.049 58.158 58.200 0.011 0.000 0.820 276 S CB -0.198 62.884 63.200 -0.196 0.000 0.766 276 S HN 0.592 nan 8.310 nan 0.000 0.605 277 F N 2.136 122.067 119.950 -0.031 0.000 2.514 277 F HA 0.134 4.611 4.527 -0.083 0.000 0.309 277 F C 1.097 176.883 175.800 -0.023 0.000 1.279 277 F CA 0.035 58.026 58.000 -0.016 0.000 1.304 277 F CB 0.221 39.221 39.000 0.000 0.000 1.223 277 F HN 0.257 nan 8.300 nan 0.000 0.563 278 N N 0.869 119.666 118.700 0.162 0.000 2.636 278 N HA 0.146 4.837 4.740 -0.083 0.000 0.287 278 N C -1.006 174.505 175.510 0.002 0.000 1.817 278 N CA -0.144 52.939 53.050 0.056 0.000 0.842 278 N CB 0.155 38.659 38.487 0.029 0.000 1.353 278 N HN 0.299 nan 8.380 nan 0.000 0.500 279 M N -0.073 119.522 119.600 -0.009 0.000 2.245 279 M HA 0.456 4.886 4.480 -0.083 0.000 0.292 279 M C 0.871 177.119 176.300 -0.086 0.000 1.176 279 M CA -0.294 54.956 55.300 -0.082 0.000 1.035 279 M CB 0.699 33.205 32.600 -0.156 0.000 1.440 279 M HN 0.342 nan 8.290 nan 0.000 0.494 280 T N -3.032 111.453 114.554 -0.114 0.000 2.901 280 T HA 0.525 4.825 4.350 -0.083 0.000 0.293 280 T C -2.527 172.074 174.700 -0.165 0.000 1.084 280 T CA -1.604 60.411 62.100 -0.141 0.000 1.008 280 T CB 1.951 70.729 68.868 -0.150 0.000 1.170 280 T HN 0.268 nan 8.240 nan 0.000 0.509 281 P HA 0.002 nan 4.420 nan 0.000 0.223 281 P C 1.543 178.730 177.300 -0.189 0.000 1.144 281 P CA 0.353 63.327 63.100 -0.210 0.000 0.783 281 P CB -0.059 31.442 31.700 -0.332 0.000 0.771 282 V N -0.527 119.205 119.914 -0.303 0.000 2.515 282 V HA -0.125 3.945 4.120 -0.083 0.000 0.250 282 V C 2.478 178.577 176.094 0.008 0.000 1.058 282 V CA 2.322 64.558 62.300 -0.108 0.000 1.064 282 V CB -1.683 30.056 31.823 -0.141 0.000 0.675 282 V HN 0.181 nan 8.190 nan 0.000 0.461 283 G N 0.306 109.087 108.800 -0.032 0.000 2.434 283 G HA2 -0.191 3.719 3.960 -0.083 0.000 0.214 283 G HA3 -0.191 3.719 3.960 -0.083 0.000 0.214 283 G C 1.447 176.394 174.900 0.078 0.000 1.202 283 G CA 0.873 45.977 45.100 0.006 0.000 0.788 283 G HN 0.397 nan 8.290 nan 0.000 0.539 284 I N 2.233 122.822 120.570 0.032 0.000 2.248 284 I HA -0.081 4.039 4.170 -0.083 0.000 0.248 284 I C 2.987 179.210 176.117 0.176 0.000 1.107 284 I CA 1.134 62.495 61.300 0.102 0.000 1.373 284 I CB -0.792 37.260 38.000 0.086 0.000 1.055 284 I HN 0.194 nan 8.210 nan 0.000 0.418 285 G N 0.141 109.063 108.800 0.203 0.000 2.446 285 G HA2 -0.270 3.640 3.960 -0.083 0.000 0.217 285 G HA3 -0.270 3.640 3.960 -0.083 0.000 0.217 285 G C 1.790 176.774 174.900 0.140 0.000 1.168 285 G CA 0.770 46.004 45.100 0.223 0.000 0.771 285 G HN 0.347 nan 8.290 nan 0.000 0.551 286 K N -0.389 120.073 120.400 0.104 0.000 2.057 286 K HA -0.085 4.185 4.320 -0.083 0.000 0.207 286 K C 2.635 179.432 176.600 0.328 0.000 1.049 286 K CA 1.209 57.517 56.287 0.036 0.000 0.931 286 K CB -0.412 31.836 32.500 -0.420 0.000 0.714 286 K HN 0.347 nan 8.250 nan 0.000 0.440 287 C N 0.822 120.360 119.300 0.397 0.000 2.425 287 C HA -0.097 4.313 4.460 -0.083 0.000 0.277 287 C C 2.571 177.660 174.990 0.165 0.000 1.280 287 C CA 0.238 59.443 59.018 0.311 0.000 1.744 287 C CB -0.759 27.137 27.740 0.260 0.000 1.989 287 C HN 0.446 nan 8.230 nan 0.000 0.491 288 L N 1.437 122.740 121.223 0.134 0.000 2.056 288 L HA -0.086 4.205 4.340 -0.083 0.000 0.207 288 L C 2.398 179.268 176.870 -0.000 0.000 1.078 288 L CA 1.876 56.750 54.840 0.056 0.000 0.749 288 L CB -0.798 41.310 42.059 0.081 0.000 0.901 288 L HN 0.242 nan 8.230 nan 0.000 0.433 289 K N -1.474 118.949 120.400 0.037 0.000 2.020 289 K HA -0.279 3.991 4.320 -0.083 0.000 0.212 289 K C 2.164 178.722 176.600 -0.070 0.000 1.050 289 K CA 2.233 58.513 56.287 -0.010 0.000 0.929 289 K CB -0.647 31.865 32.500 0.020 0.000 0.714 289 K HN 0.337 nan 8.250 nan 0.000 0.443 290 Y N 1.485 121.721 120.300 -0.106 0.000 2.102 290 Y HA -0.287 4.209 4.550 -0.090 0.000 0.280 290 Y C 1.952 177.444 175.900 -0.679 0.000 1.178 290 Y CA 1.748 59.706 58.100 -0.237 0.000 1.146 290 Y CB -0.121 38.274 38.460 -0.109 0.000 0.968 290 Y HN 0.039 nan 8.280 nan 0.000 0.504 291 I N -0.636 119.627 120.570 -0.511 0.000 2.315 291 I HA -0.315 3.805 4.170 -0.083 0.000 0.248 291 I C 2.192 177.879 176.117 -0.717 0.000 1.117 291 I CA 1.077 61.794 61.300 -0.971 0.000 1.404 291 I CB -0.346 37.366 38.000 -0.479 0.000 1.071 291 I HN 0.266 nan 8.210 nan 0.000 0.419 292 L N 0.321 121.317 121.223 -0.378 0.000 2.201 292 L HA -0.191 4.099 4.340 -0.083 0.000 0.212 292 L C 2.606 179.347 176.870 -0.214 0.000 1.105 292 L CA 0.876 55.586 54.840 -0.216 0.000 0.775 292 L CB -0.543 41.439 42.059 -0.128 0.000 0.913 292 L HN 0.385 nan 8.230 nan 0.000 0.440 293 Q N -0.025 119.571 119.800 -0.339 0.000 2.364 293 Q HA -0.217 4.074 4.340 -0.083 0.000 0.209 293 Q C 1.481 177.411 176.000 -0.116 0.000 0.977 293 Q CA 1.206 56.855 55.803 -0.256 0.000 0.885 293 Q CB 0.032 28.558 28.738 -0.353 0.000 0.941 293 Q HN 0.547 nan 8.270 nan 0.000 0.464 294 W N 0.646 121.803 121.300 -0.239 0.000 3.180 294 W HA 0.118 4.733 4.660 -0.075 0.000 0.254 294 W C 0.654 177.119 176.519 -0.090 0.000 1.318 294 W CA 0.010 57.205 57.345 -0.251 0.000 1.608 294 W CB -0.369 28.858 29.460 -0.387 0.000 1.124 294 W HN 0.325 nan 8.180 nan 0.000 0.694 295 Q N -0.615 119.257 119.800 0.121 0.000 2.436 295 Q HA -0.229 4.061 4.340 -0.083 0.000 0.264 295 Q C 0.098 176.172 176.000 0.123 0.000 1.093 295 Q CA 0.515 56.372 55.803 0.090 0.000 0.994 295 Q CB -1.940 26.841 28.738 0.071 0.000 1.434 295 Q HN 0.248 nan 8.270 nan 0.000 0.520 296 L N -0.423 120.902 121.223 0.170 0.000 2.456 296 L HA 0.544 4.834 4.340 -0.083 0.000 0.257 296 L C 0.873 177.793 176.870 0.083 0.000 1.162 296 L CA -0.315 54.625 54.840 0.165 0.000 0.808 296 L CB 0.372 42.567 42.059 0.228 0.000 1.136 296 L HN 0.159 nan 8.230 nan 0.000 0.466 297 A N 0.826 123.662 122.820 0.026 0.000 2.531 297 A HA 0.414 4.684 4.320 -0.083 0.000 0.236 297 A C -0.084 177.442 177.584 -0.098 0.000 1.062 297 A CA 0.237 52.236 52.037 -0.062 0.000 0.760 297 A CB -0.215 18.659 19.000 -0.211 0.000 0.995 297 A HN 0.680 nan 8.150 nan 0.000 0.501 298 T N 3.017 117.527 114.554 -0.074 0.000 2.937 298 T HA 0.417 4.717 4.350 -0.083 0.000 0.297 298 T C -0.964 173.680 174.700 -0.093 0.000 0.991 298 T CA -0.329 61.728 62.100 -0.071 0.000 0.990 298 T CB 1.039 69.879 68.868 -0.047 0.000 0.991 298 T HN 0.608 nan 8.240 nan 0.000 0.440 299 L N 4.876 126.040 121.223 -0.098 0.000 2.264 299 L HA 0.623 4.913 4.340 -0.083 0.000 0.287 299 L C -1.102 175.686 176.870 -0.136 0.000 1.039 299 L CA -0.822 53.949 54.840 -0.116 0.000 0.829 299 L CB -0.098 41.904 42.059 -0.095 0.000 1.211 299 L HN 0.513 nan 8.230 nan 0.000 0.427 300 I N 6.040 126.477 120.570 -0.223 0.000 2.365 300 I HA 0.399 4.519 4.170 -0.083 0.000 0.291 300 I C -0.078 175.796 176.117 -0.404 0.000 1.004 300 I CA 0.232 61.340 61.300 -0.319 0.000 1.311 300 I CB 1.076 38.790 38.000 -0.477 0.000 1.401 300 I HN 0.511 nan 8.210 nan 0.000 0.491 301 L N 4.644 125.702 121.223 -0.275 0.000 2.327 301 L HA 0.727 5.017 4.340 -0.083 0.000 0.258 301 L C 0.743 177.533 176.870 -0.134 0.000 1.024 301 L CA -0.701 54.014 54.840 -0.208 0.000 0.825 301 L CB 1.869 43.889 42.059 -0.065 0.000 1.386 301 L HN 0.683 nan 8.230 nan 0.000 0.417 302 G N -0.774 107.937 108.800 -0.149 0.000 3.182 302 G HA2 0.742 4.652 3.960 -0.083 0.000 0.167 302 G HA3 0.742 4.652 3.960 -0.083 0.000 0.167 302 G C 0.033 175.001 174.900 0.115 0.000 1.537 302 G CA 0.170 45.105 45.100 -0.275 0.000 1.046 302 G HN 0.977 nan 8.290 nan 0.000 0.580 303 G N -1.970 107.024 108.800 0.323 0.000 2.384 303 G HA2 0.503 4.414 3.960 -0.083 0.000 0.150 303 G HA3 0.503 4.414 3.960 -0.083 0.000 0.150 303 G C 0.439 175.495 174.900 0.260 0.000 1.269 303 G CA 0.251 45.498 45.100 0.246 0.000 1.094 303 G HN 1.436 nan 8.290 nan 0.000 0.467 304 G N -0.807 108.077 108.800 0.140 0.000 2.750 304 G HA2 0.640 4.550 3.960 -0.083 0.000 0.250 304 G HA3 0.640 4.550 3.960 -0.083 0.000 0.250 304 G C 0.668 175.391 174.900 -0.295 0.000 1.230 304 G CA 0.915 45.986 45.100 -0.048 0.000 0.883 304 G HN 2.229 nan 8.290 nan 0.000 0.573 305 G N -1.335 106.884 108.800 -0.969 0.000 2.145 305 G HA2 0.186 4.097 3.960 -0.083 0.000 0.174 305 G HA3 0.186 4.097 3.960 -0.083 0.000 0.174 305 G C -0.513 173.817 174.900 -0.950 0.000 1.726 305 G CA -0.542 44.111 45.100 -0.746 0.000 1.080 305 G HN 0.649 nan 8.290 nan 0.000 0.606 306 Y N 0.983 121.243 120.300 -0.067 0.000 2.481 306 Y HA 0.356 4.856 4.550 -0.083 0.000 0.247 306 Y C 1.263 177.104 175.900 -0.098 0.000 1.151 306 Y CA -0.612 57.449 58.100 -0.064 0.000 1.238 306 Y CB 1.030 39.480 38.460 -0.018 0.000 1.179 306 Y HN 0.468 nan 8.280 nan 0.000 0.524 307 N N 1.861 120.508 118.700 -0.088 0.000 2.699 307 N HA 0.157 4.847 4.740 -0.083 0.000 0.232 307 N C 0.761 176.142 175.510 -0.214 0.000 1.027 307 N CA 0.093 53.069 53.050 -0.123 0.000 0.920 307 N CB 0.472 38.881 38.487 -0.129 0.000 1.148 307 N HN 0.330 nan 8.380 nan 0.000 0.509 308 L N 2.059 123.162 121.223 -0.200 0.000 2.010 308 L HA -0.281 4.009 4.340 -0.083 0.000 0.219 308 L C 2.370 179.051 176.870 -0.315 0.000 1.077 308 L CA 2.045 56.736 54.840 -0.249 0.000 0.773 308 L CB -0.890 41.046 42.059 -0.205 0.000 0.892 308 L HN 0.480 nan 8.230 nan 0.000 0.436 309 A N 0.272 122.865 122.820 -0.378 0.000 1.883 309 A HA -0.241 4.030 4.320 -0.083 0.000 0.217 309 A C 2.068 179.442 177.584 -0.350 0.000 1.186 309 A CA 2.244 53.944 52.037 -0.561 0.000 0.624 309 A CB -0.692 17.813 19.000 -0.825 0.000 0.822 309 A HN 0.471 nan 8.150 nan 0.000 0.444 310 N N -0.408 118.112 118.700 -0.299 0.000 2.166 310 N HA -0.096 4.595 4.740 -0.083 0.000 0.186 310 N C 1.718 177.030 175.510 -0.330 0.000 1.019 310 N CA 1.816 54.718 53.050 -0.247 0.000 0.856 310 N CB -0.782 37.575 38.487 -0.217 0.000 0.993 310 N HN 0.523 nan 8.380 nan 0.000 0.426 311 T N 0.636 114.923 114.554 -0.446 0.000 2.746 311 T HA -0.059 4.242 4.350 -0.083 0.000 0.267 311 T C 1.926 176.193 174.700 -0.723 0.000 1.039 311 T CA 1.338 62.980 62.100 -0.764 0.000 1.142 311 T CB -0.315 68.016 68.868 -0.895 0.000 0.866 311 T HN 0.334 nan 8.240 nan 0.000 0.444 312 A N 1.833 124.420 122.820 -0.388 0.000 1.902 312 A HA -0.112 4.158 4.320 -0.083 0.000 0.217 312 A C 2.370 179.890 177.584 -0.106 0.000 1.181 312 A CA 1.344 53.274 52.037 -0.178 0.000 0.623 312 A CB -0.501 18.509 19.000 0.018 0.000 0.818 312 A HN 0.398 nan 8.150 nan 0.000 0.443 313 R N -1.154 119.318 120.500 -0.047 0.000 2.091 313 R HA -0.193 4.097 4.340 -0.083 0.000 0.238 313 R C 2.393 178.642 176.300 -0.084 0.000 1.136 313 R CA 1.558 57.652 56.100 -0.010 0.000 0.959 313 R CB -0.964 29.334 30.300 -0.003 0.000 0.856 313 R HN 0.678 nan 8.270 nan 0.000 0.437 314 C N -0.149 119.032 119.300 -0.199 0.000 2.473 314 C HA -0.087 4.323 4.460 -0.083 0.000 0.279 314 C C 2.327 177.295 174.990 -0.037 0.000 1.250 314 C CA 0.280 59.202 59.018 -0.160 0.000 1.713 314 C CB -1.010 26.545 27.740 -0.308 0.000 2.066 314 C HN 0.618 nan 8.230 nan 0.000 0.474 315 W N 1.008 122.076 121.300 -0.387 0.000 2.425 315 W HA 0.030 4.640 4.660 -0.083 0.000 0.277 315 W C 2.515 178.754 176.519 -0.466 0.000 1.231 315 W CA 1.346 58.202 57.345 -0.815 0.000 1.248 315 W CB -1.832 26.687 29.460 -1.569 0.000 1.117 315 W HN 0.376 nan 8.180 nan 0.000 0.568 316 T N -0.243 114.272 114.554 -0.064 0.000 2.698 316 T HA -0.251 4.049 4.350 -0.083 0.000 0.260 316 T C 1.524 176.203 174.700 -0.034 0.000 1.044 316 T CA 1.588 63.659 62.100 -0.048 0.000 1.149 316 T CB -0.947 67.856 68.868 -0.108 0.000 0.864 316 T HN 0.121 nan 8.240 nan 0.000 0.419 317 Y N 1.904 122.118 120.300 -0.143 0.000 2.151 317 Y HA -0.167 4.333 4.550 -0.084 0.000 0.284 317 Y C 1.985 177.876 175.900 -0.015 0.000 1.166 317 Y CA 1.270 59.301 58.100 -0.115 0.000 1.163 317 Y CB -0.552 37.853 38.460 -0.091 0.000 0.974 317 Y HN 0.131 nan 8.280 nan 0.000 0.511 318 L N -1.017 120.283 121.223 0.128 0.000 2.056 318 L HA -0.217 4.074 4.340 -0.083 0.000 0.207 318 L C 2.329 179.293 176.870 0.156 0.000 1.078 318 L CA 1.787 56.712 54.840 0.141 0.000 0.749 318 L CB -0.955 41.321 42.059 0.362 0.000 0.901 318 L HN 0.190 nan 8.230 nan 0.000 0.433 319 T N -0.279 114.441 114.554 0.276 0.000 2.849 319 T HA -0.143 4.157 4.350 -0.083 0.000 0.270 319 T C 1.742 176.472 174.700 0.050 0.000 1.066 319 T CA 1.303 63.569 62.100 0.275 0.000 1.130 319 T CB -0.390 68.676 68.868 0.331 0.000 0.864 319 T HN 0.585 nan 8.240 nan 0.000 0.481 320 G N 0.943 109.699 108.800 -0.075 0.000 2.421 320 G HA2 -0.088 3.822 3.960 -0.083 0.000 0.217 320 G HA3 -0.088 3.822 3.960 -0.083 0.000 0.217 320 G C 1.739 176.515 174.900 -0.207 0.000 1.143 320 G CA 0.893 45.890 45.100 -0.171 0.000 0.784 320 G HN 0.553 nan 8.290 nan 0.000 0.541 321 V N -0.761 118.995 119.914 -0.263 0.000 2.951 321 V HA 0.120 4.190 4.120 -0.083 0.000 0.255 321 V C 2.330 178.364 176.094 -0.099 0.000 1.088 321 V CA 0.503 62.672 62.300 -0.218 0.000 1.109 321 V CB -0.305 31.367 31.823 -0.251 0.000 0.724 321 V HN 0.191 nan 8.190 nan 0.000 0.471 322 I N 0.452 120.991 120.570 -0.051 0.000 2.394 322 I HA -0.067 4.054 4.170 -0.083 0.000 0.251 322 I C 2.205 178.305 176.117 -0.028 0.000 1.136 322 I CA 1.643 62.930 61.300 -0.022 0.000 1.425 322 I CB -0.631 37.376 38.000 0.012 0.000 1.079 322 I HN 0.370 nan 8.210 nan 0.000 0.425 323 L N -0.146 121.056 121.223 -0.035 0.000 2.607 323 L HA 0.230 4.520 4.340 -0.083 0.000 0.228 323 L C 1.710 178.557 176.870 -0.038 0.000 1.123 323 L CA 0.505 55.328 54.840 -0.029 0.000 0.890 323 L CB -0.100 41.946 42.059 -0.021 0.000 1.103 323 L HN 0.407 nan 8.230 nan 0.000 0.468 324 G N -0.108 108.659 108.800 -0.055 0.000 2.302 324 G HA2 -0.285 3.625 3.960 -0.083 0.000 0.263 324 G HA3 -0.285 3.625 3.960 -0.083 0.000 0.263 324 G C 0.581 175.448 174.900 -0.054 0.000 0.995 324 G CA 0.227 45.295 45.100 -0.052 0.000 0.622 324 G HN 0.227 nan 8.290 nan 0.000 0.538 325 K N 1.225 121.593 120.400 -0.054 0.000 2.286 325 K HA 0.459 4.730 4.320 -0.083 0.000 0.256 325 K C 0.627 177.188 176.600 -0.065 0.000 0.999 325 K CA 0.926 57.187 56.287 -0.043 0.000 0.908 325 K CB 0.324 32.806 32.500 -0.030 0.000 0.981 325 K HN 0.731 nan 8.250 nan 0.000 0.500 326 T N -1.112 113.423 114.554 -0.032 0.000 2.963 326 T HA 0.439 4.739 4.350 -0.083 0.000 0.328 326 T C 0.344 175.053 174.700 0.016 0.000 1.048 326 T CA -0.895 61.192 62.100 -0.023 0.000 1.033 326 T CB 0.016 68.886 68.868 0.004 0.000 1.010 326 T HN 0.294 nan 8.240 nan 0.000 0.469 327 L N 2.167 123.388 121.223 -0.003 0.000 2.482 327 L HA 0.358 4.648 4.340 -0.083 0.000 0.273 327 L C 1.280 178.241 176.870 0.151 0.000 1.228 327 L CA -0.681 54.189 54.840 0.050 0.000 0.827 327 L CB 0.392 42.322 42.059 -0.215 0.000 1.099 327 L HN 0.715 nan 8.230 nan 0.000 0.494 328 S N 0.151 116.027 115.700 0.295 0.000 2.564 328 S HA 0.059 4.480 4.470 -0.083 0.000 0.278 328 S C 1.139 175.883 174.600 0.239 0.000 1.333 328 S CA -0.549 57.791 58.200 0.233 0.000 1.048 328 S CB 1.106 64.422 63.200 0.193 0.000 0.900 328 S HN 0.615 nan 8.310 nan 0.000 0.505 329 S N 2.576 118.367 115.700 0.152 0.000 2.453 329 S HA 0.023 4.443 4.470 -0.083 0.000 0.231 329 S C 0.223 174.912 174.600 0.149 0.000 1.005 329 S CA 0.731 59.011 58.200 0.132 0.000 0.949 329 S CB -0.210 63.044 63.200 0.089 0.000 0.774 329 S HN 0.735 nan 8.310 nan 0.000 0.510 330 E N 1.245 121.531 120.200 0.144 0.000 2.259 330 E HA 0.256 4.557 4.350 -0.083 0.000 0.281 330 E C -0.405 176.283 176.600 0.147 0.000 1.027 330 E CA -0.258 56.228 56.400 0.142 0.000 0.838 330 E CB 0.441 30.200 29.700 0.097 0.000 1.066 330 E HN 0.054 nan 8.360 nan 0.000 0.401 331 I N 5.445 126.130 120.570 0.192 0.000 2.452 331 I HA 0.127 4.247 4.170 -0.083 0.000 0.287 331 I C -1.956 174.253 176.117 0.153 0.000 1.079 331 I CA -2.356 59.030 61.300 0.142 0.000 1.387 331 I CB -0.103 37.929 38.000 0.054 0.000 1.404 331 I HN 0.250 nan 8.210 nan 0.000 0.522 332 P HA 0.016 nan 4.420 nan 0.000 0.269 332 P C -0.345 177.004 177.300 0.083 0.000 1.209 332 P CA -0.179 62.853 63.100 -0.113 0.000 0.776 332 P CB 0.517 32.016 31.700 -0.335 0.000 0.876 333 D N 1.406 121.708 120.400 -0.164 0.000 2.424 333 D HA 0.179 4.769 4.640 -0.083 0.000 0.244 333 D C -0.067 176.222 176.300 -0.018 0.000 1.134 333 D CA 0.714 54.513 54.000 -0.334 0.000 0.881 333 D CB 0.222 40.702 40.800 -0.532 0.000 1.191 333 D HN 0.577 nan 8.370 nan 0.000 0.445 334 H N -0.737 118.340 119.070 0.010 0.000 2.888 334 H HA 0.257 4.763 4.556 -0.083 0.000 0.267 334 H C 0.570 175.917 175.328 0.032 0.000 1.482 334 H CA -0.770 55.286 56.048 0.013 0.000 1.165 334 H CB 0.343 30.126 29.762 0.035 0.000 1.866 334 H HN 0.293 nan 8.280 nan 0.000 0.599 335 E N -0.301 119.939 120.200 0.066 0.000 2.219 335 E HA -0.140 4.160 4.350 -0.083 0.000 0.198 335 E C -0.067 176.254 176.600 -0.465 0.000 0.998 335 E CA 1.600 57.847 56.400 -0.255 0.000 0.818 335 E CB -0.034 29.398 29.700 -0.446 0.000 0.741 335 E HN 0.493 nan 8.360 nan 0.000 0.477 336 F N -1.106 118.898 119.950 0.090 0.000 2.668 336 F HA 0.180 4.657 4.527 -0.082 0.000 0.301 336 F C 1.031 176.850 175.800 0.031 0.000 1.106 336 F CA -0.581 57.498 58.000 0.131 0.000 1.289 336 F CB -0.109 39.125 39.000 0.391 0.000 1.006 336 F HN -0.007 nan 8.300 nan 0.000 0.535 337 F N 1.840 121.564 119.950 -0.375 0.000 2.147 337 F HA -0.338 4.139 4.527 -0.083 0.000 0.301 337 F C 2.629 178.587 175.800 0.262 0.000 1.084 337 F CA 2.235 60.128 58.000 -0.179 0.000 1.268 337 F CB -0.345 38.504 39.000 -0.250 0.000 1.009 337 F HN 0.114 nan 8.300 nan 0.000 0.486 338 T N -1.905 112.755 114.554 0.176 0.000 2.962 338 T HA -0.034 4.266 4.350 -0.083 0.000 0.270 338 T C 1.838 176.581 174.700 0.073 0.000 1.088 338 T CA 0.738 62.933 62.100 0.158 0.000 1.127 338 T CB -0.795 68.165 68.868 0.154 0.000 0.883 338 T HN 0.304 nan 8.240 nan 0.000 0.493 339 A N -0.110 122.756 122.820 0.077 0.000 2.238 339 A HA 0.288 4.558 4.320 -0.083 0.000 0.208 339 A C 0.959 178.293 177.584 -0.415 0.000 1.177 339 A CA -0.023 51.939 52.037 -0.125 0.000 0.804 339 A CB -0.736 18.197 19.000 -0.113 0.000 0.823 339 A HN 0.632 nan 8.150 nan 0.000 0.482 340 Y N -0.078 120.022 120.300 -0.334 0.000 2.625 340 Y HA 0.349 4.849 4.550 -0.083 0.000 0.285 340 Y C 1.582 176.891 175.900 -0.985 0.000 1.168 340 Y CA -0.616 57.193 58.100 -0.486 0.000 1.250 340 Y CB -0.234 38.023 38.460 -0.338 0.000 1.130 340 Y HN 0.259 nan 8.280 nan 0.000 0.526 341 G N 1.263 109.500 108.800 -0.939 0.000 2.616 341 G HA2 0.201 4.112 3.960 -0.083 0.000 0.268 341 G HA3 0.201 4.112 3.960 -0.083 0.000 0.268 341 G C -1.119 173.487 174.900 -0.491 0.000 1.213 341 G CA -0.840 43.638 45.100 -1.036 0.000 0.926 341 G HN 0.115 nan 8.290 nan 0.000 0.523 342 P HA 0.117 nan 4.420 nan 0.000 0.245 342 P C 0.190 177.438 177.300 -0.087 0.000 1.203 342 P CA 0.539 63.535 63.100 -0.173 0.000 0.792 342 P CB 0.763 32.431 31.700 -0.053 0.000 0.997 343 D N -1.035 119.271 120.400 -0.157 0.000 2.355 343 D HA 0.000 4.590 4.640 -0.083 0.000 0.206 343 D C 0.070 176.460 176.300 0.149 0.000 1.010 343 D CA 0.174 54.193 54.000 0.032 0.000 0.875 343 D CB -0.213 40.591 40.800 0.007 0.000 0.966 343 D HN 0.081 nan 8.370 nan 0.000 0.512 344 Y N -0.361 119.938 120.300 -0.002 0.000 3.477 344 Y HA -0.257 4.244 4.550 -0.083 0.000 0.216 344 Y C 0.162 176.097 175.900 0.057 0.000 1.296 344 Y CA -0.177 57.919 58.100 -0.007 0.000 1.535 344 Y CB -2.243 36.193 38.460 -0.041 0.000 1.482 344 Y HN -0.111 nan 8.280 nan 0.000 0.597 345 V N -3.284 116.706 119.914 0.126 0.000 3.113 345 V HA 0.620 4.690 4.120 -0.083 0.000 0.316 345 V C 0.550 176.711 176.094 0.111 0.000 1.125 345 V CA -0.938 61.435 62.300 0.122 0.000 1.026 345 V CB 1.909 33.783 31.823 0.085 0.000 1.080 345 V HN 0.016 nan 8.190 nan 0.000 0.444 346 L N -0.076 121.212 121.223 0.109 0.000 2.446 346 L HA 0.412 4.702 4.340 -0.083 0.000 0.219 346 L C 0.898 177.765 176.870 -0.005 0.000 1.116 346 L CA 1.155 56.045 54.840 0.083 0.000 0.844 346 L CB -0.446 41.677 42.059 0.107 0.000 0.970 346 L HN 0.874 nan 8.230 nan 0.000 0.457 347 E N -0.052 120.138 120.200 -0.018 0.000 2.319 347 E HA 0.432 4.732 4.350 -0.083 0.000 0.268 347 E C -0.685 175.870 176.600 -0.076 0.000 1.050 347 E CA 0.048 56.402 56.400 -0.078 0.000 0.878 347 E CB 1.286 30.952 29.700 -0.057 0.000 1.066 347 E HN 0.115 nan 8.360 nan 0.000 0.406 348 I N 1.662 122.166 120.570 -0.110 0.000 2.436 348 I HA 0.236 4.357 4.170 -0.083 0.000 0.289 348 I C -0.481 175.586 176.117 -0.085 0.000 1.010 348 I CA -0.702 60.540 61.300 -0.097 0.000 1.098 348 I CB 1.983 39.911 38.000 -0.119 0.000 1.266 348 I HN 0.340 nan 8.210 nan 0.000 0.434 349 T N 6.553 121.068 114.554 -0.065 0.000 2.806 349 T HA 0.349 4.649 4.350 -0.083 0.000 0.290 349 T C -2.267 172.405 174.700 -0.048 0.000 0.966 349 T CA -1.106 60.963 62.100 -0.052 0.000 1.060 349 T CB 1.012 69.857 68.868 -0.039 0.000 0.927 349 T HN 0.287 nan 8.240 nan 0.000 0.485 350 P HA 0.246 nan 4.420 nan 0.000 0.269 350 P C -0.416 176.869 177.300 -0.025 0.000 1.215 350 P CA -0.310 62.770 63.100 -0.033 0.000 0.780 350 P CB 0.476 32.158 31.700 -0.030 0.000 0.898 351 S N 0.380 116.070 115.700 -0.018 0.000 2.617 351 S HA 0.169 4.590 4.470 -0.083 0.000 0.269 351 S C -0.137 174.457 174.600 -0.009 0.000 1.292 351 S CA -0.477 57.715 58.200 -0.013 0.000 1.010 351 S CB 0.345 63.541 63.200 -0.008 0.000 0.944 351 S HN 0.416 nan 8.310 nan 0.000 0.536 352 C N 3.790 123.085 119.300 -0.008 0.000 2.183 352 C HA 0.462 4.872 4.460 -0.083 0.000 0.409 352 C C 0.656 175.644 174.990 -0.003 0.000 1.022 352 C CA -0.698 58.317 59.018 -0.006 0.000 1.367 352 C CB -2.162 25.574 27.740 -0.006 0.000 1.650 352 C HN 0.764 nan 8.230 nan 0.000 0.499 353 R N 1.786 122.285 120.500 -0.001 0.000 2.643 353 R HA 0.621 4.912 4.340 -0.083 0.000 0.269 353 R C -3.179 173.122 176.300 0.001 0.000 1.037 353 R CA -1.218 54.883 56.100 0.002 0.000 0.894 353 R CB 0.537 30.840 30.300 0.006 0.000 1.238 353 R HN 0.199 nan 8.270 nan 0.000 0.459 354 P HA -0.035 nan 4.420 nan 0.000 0.265 354 P C -0.926 176.373 177.300 -0.002 0.000 1.193 354 P CA 0.091 63.191 63.100 -0.001 0.000 0.765 354 P CB 0.690 32.390 31.700 -0.000 0.000 0.823 355 D N 2.903 123.299 120.400 -0.008 0.000 2.351 355 D HA 0.026 4.617 4.640 -0.083 0.000 0.251 355 D C 0.560 176.852 176.300 -0.014 0.000 1.137 355 D CA -0.190 53.800 54.000 -0.016 0.000 0.879 355 D CB 0.669 41.455 40.800 -0.023 0.000 1.181 355 D HN 0.175 nan 8.370 nan 0.000 0.448 356 R N 3.189 123.680 120.500 -0.014 0.000 2.515 356 R HA 0.146 4.436 4.340 -0.083 0.000 0.294 356 R C -0.326 175.964 176.300 -0.017 0.000 1.021 356 R CA -0.340 55.754 56.100 -0.010 0.000 1.081 356 R CB -0.133 30.165 30.300 -0.002 0.000 1.263 356 R HN 0.312 nan 8.270 nan 0.000 0.557 357 N N 3.239 121.920 118.700 -0.031 0.000 2.645 357 N HA -0.006 4.684 4.740 -0.083 0.000 0.233 357 N C -0.182 175.312 175.510 -0.026 0.000 1.058 357 N CA -0.002 53.024 53.050 -0.041 0.000 0.942 357 N CB 1.170 39.613 38.487 -0.073 0.000 1.210 357 N HN 0.196 nan 8.380 nan 0.000 0.512 358 E N 3.263 123.457 120.200 -0.011 0.000 2.491 358 E HA -0.000 4.300 4.350 -0.083 0.000 0.250 358 E C -1.665 174.942 176.600 0.012 0.000 1.061 358 E CA -0.943 55.462 56.400 0.009 0.000 0.942 358 E CB 0.830 30.546 29.700 0.026 0.000 0.957 358 E HN 0.329 nan 8.360 nan 0.000 0.480 359 P HA -0.252 nan 4.420 nan 0.000 0.218 359 P C 1.216 178.547 177.300 0.052 0.000 1.146 359 P CA 1.521 64.632 63.100 0.018 0.000 0.820 359 P CB -0.121 31.591 31.700 0.020 0.000 0.778 360 H N -0.520 118.534 119.070 -0.026 0.000 2.428 360 H HA 0.027 4.534 4.556 -0.082 0.000 0.296 360 H C 2.241 177.553 175.328 -0.026 0.000 1.062 360 H CA 0.544 56.578 56.048 -0.022 0.000 1.350 360 H CB 0.238 29.990 29.762 -0.016 0.000 1.403 360 H HN -0.145 nan 8.280 nan 0.000 0.533 361 R N 0.831 121.278 120.500 -0.088 0.000 2.115 361 R HA -0.069 4.221 4.340 -0.083 0.000 0.226 361 R C 2.191 178.403 176.300 -0.147 0.000 1.100 361 R CA 0.364 56.377 56.100 -0.144 0.000 0.980 361 R CB -0.269 29.987 30.300 -0.073 0.000 0.875 361 R HN 0.373 nan 8.270 nan 0.000 0.445 362 I N 0.849 121.351 120.570 -0.113 0.000 2.394 362 I HA -0.220 3.901 4.170 -0.083 0.000 0.251 362 I C 2.226 178.272 176.117 -0.118 0.000 1.136 362 I CA 1.137 62.366 61.300 -0.118 0.000 1.425 362 I CB -0.884 37.056 38.000 -0.100 0.000 1.079 362 I HN 0.127 nan 8.210 nan 0.000 0.425 363 Q N 0.982 120.711 119.800 -0.119 0.000 2.049 363 Q HA -0.157 4.134 4.340 -0.083 0.000 0.198 363 Q C 2.233 178.159 176.000 -0.124 0.000 0.971 363 Q CA 1.533 57.273 55.803 -0.105 0.000 0.833 363 Q CB -0.142 28.552 28.738 -0.074 0.000 0.896 363 Q HN 0.451 nan 8.270 nan 0.000 0.434 364 Q N -0.238 119.441 119.800 -0.202 0.000 2.077 364 Q HA -0.203 4.087 4.340 -0.083 0.000 0.206 364 Q C 2.107 178.075 176.000 -0.053 0.000 0.989 364 Q CA 1.854 57.569 55.803 -0.146 0.000 0.853 364 Q CB -0.298 28.323 28.738 -0.196 0.000 0.907 364 Q HN 0.457 nan 8.270 nan 0.000 0.418 365 I N 0.440 120.949 120.570 -0.100 0.000 2.179 365 I HA -0.305 3.816 4.170 -0.083 0.000 0.242 365 I C 2.242 178.331 176.117 -0.046 0.000 1.088 365 I CA 1.116 62.354 61.300 -0.104 0.000 1.357 365 I CB -0.327 37.573 38.000 -0.167 0.000 1.051 365 I HN 0.222 nan 8.210 nan 0.000 0.409 366 L N 0.574 121.757 121.223 -0.067 0.000 2.131 366 L HA -0.225 4.066 4.340 -0.083 0.000 0.210 366 L C 2.306 179.167 176.870 -0.016 0.000 1.092 366 L CA 1.150 55.958 54.840 -0.053 0.000 0.759 366 L CB -0.676 41.339 42.059 -0.073 0.000 0.903 366 L HN 0.364 nan 8.230 nan 0.000 0.435 367 N N -0.668 118.029 118.700 -0.004 0.000 2.109 367 N HA -0.216 4.474 4.740 -0.083 0.000 0.188 367 N C 1.770 177.304 175.510 0.040 0.000 1.034 367 N CA 1.126 54.177 53.050 0.001 0.000 0.846 367 N CB -0.546 37.935 38.487 -0.010 0.000 1.010 367 N HN 0.220 nan 8.380 nan 0.000 0.425 368 Y N 1.979 122.243 120.300 -0.059 0.000 2.193 368 Y HA -0.173 4.328 4.550 -0.082 0.000 0.285 368 Y C 2.083 177.968 175.900 -0.025 0.000 1.166 368 Y CA 1.193 59.269 58.100 -0.039 0.000 1.181 368 Y CB -0.171 38.256 38.460 -0.055 0.000 0.976 368 Y HN 0.000 nan 8.280 nan 0.000 0.520 369 I N -0.155 120.525 120.570 0.184 0.000 2.141 369 I HA -0.258 3.863 4.170 -0.083 0.000 0.236 369 I C 2.335 178.475 176.117 0.039 0.000 1.071 369 I CA 1.527 62.889 61.300 0.104 0.000 1.345 369 I CB -1.348 36.666 38.000 0.024 0.000 1.066 369 I HN 0.091 nan 8.210 nan 0.000 0.406 370 K N 1.395 121.795 120.400 -0.001 0.000 2.071 370 K HA -0.221 4.049 4.320 -0.083 0.000 0.217 370 K C 2.068 178.622 176.600 -0.077 0.000 1.054 370 K CA 2.239 58.502 56.287 -0.040 0.000 0.937 370 K CB -0.999 31.476 32.500 -0.042 0.000 0.719 370 K HN 0.376 nan 8.250 nan 0.000 0.454 371 G N -0.254 108.496 108.800 -0.082 0.000 2.446 371 G HA2 -0.325 3.585 3.960 -0.083 0.000 0.217 371 G HA3 -0.325 3.585 3.960 -0.083 0.000 0.217 371 G C 1.260 176.065 174.900 -0.159 0.000 1.168 371 G CA 1.314 46.330 45.100 -0.140 0.000 0.771 371 G HN 0.546 nan 8.290 nan 0.000 0.551 372 N N -0.135 118.548 118.700 -0.028 0.000 2.205 372 N HA -0.048 4.643 4.740 -0.083 0.000 0.186 372 N C 1.909 177.363 175.510 -0.094 0.000 1.015 372 N CA 0.335 53.416 53.050 0.051 0.000 0.862 372 N CB -0.062 38.592 38.487 0.279 0.000 0.986 372 N HN 0.113 nan 8.380 nan 0.000 0.429 373 L N 0.909 122.073 121.223 -0.099 0.000 2.291 373 L HA -0.031 4.260 4.340 -0.083 0.000 0.214 373 L C 1.937 178.682 176.870 -0.208 0.000 1.120 373 L CA 1.292 56.055 54.840 -0.128 0.000 0.799 373 L CB -0.774 41.238 42.059 -0.079 0.000 0.925 373 L HN 0.034 nan 8.230 nan 0.000 0.446 374 K N -0.354 119.862 120.400 -0.306 0.000 2.032 374 K HA -0.157 4.113 4.320 -0.083 0.000 0.209 374 K C 1.995 178.357 176.600 -0.397 0.000 1.048 374 K CA 1.114 57.180 56.287 -0.368 0.000 0.927 374 K CB -0.371 31.841 32.500 -0.481 0.000 0.712 374 K HN 0.337 nan 8.250 nan 0.000 0.441 375 H N -0.450 118.414 119.070 -0.342 0.000 2.557 375 H HA -0.041 4.486 4.556 -0.048 0.000 0.287 375 H C -0.146 175.065 175.328 -0.196 0.000 1.043 375 H CA 0.536 56.375 56.048 -0.350 0.000 1.226 375 H CB -0.469 28.823 29.762 -0.783 0.000 1.361 375 H HN -0.094 nan 8.280 nan 0.000 0.592 376 V N 2.606 122.445 119.914 -0.124 0.000 2.408 376 V HA 0.024 4.094 4.120 -0.083 0.000 0.267 376 V C 0.871 176.959 176.094 -0.010 0.000 1.047 376 V CA -0.211 62.031 62.300 -0.097 0.000 0.937 376 V CB 0.792 32.487 31.823 -0.214 0.000 0.999 376 V HN 0.102 nan 8.190 nan 0.000 0.472 377 V N 0.000 119.961 119.914 0.079 0.000 2.409 377 V HA 0.000 4.070 4.120 -0.083 0.000 0.244 377 V CA 0.000 62.335 62.300 0.058 0.000 1.235 377 V CB 0.000 31.858 31.823 0.059 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556