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 2exe_1_A DATA FIRST_RESID 198 DATA SEQUENCE ARLEINVLKK IKEKXXXXXF LCVLMSDXXX XXXXXXXAFE LLGKNTFEFL DATA SEQUENCE KENNFQPYPL PHVRHMAYQL CHALRFLHEN QLTHTDLKPE NILFVNSEFE DATA SEQUENCE TLYNXXXXXE EKSVKNTSIR VADFGSATFD HEHHTTIVAT RHYRPPEVIL DATA SEQUENCE ELGWAQPCDV WSIGCILFEY YRGFTLFQTH ENREHLVMME KILGPIPSHM DATA SEQUENCE IHRTRKQKYF YKGGLVWDEN SSDGRYVKEN CKPLKSYMLQ DSLEHVQLFD DATA SEQUENCE LMRRMLEFDP AQRITLAEAL LHPFFAGLTP EE 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 198 A HA 0.000 nan 4.320 nan 0.000 0.244 198 A C 0.000 177.604 177.584 0.034 0.000 1.274 198 A CA 0.000 52.054 52.037 0.028 0.000 0.836 198 A CB 0.000 19.017 19.000 0.029 0.000 0.831 199 R N -0.166 120.353 120.500 0.031 0.000 4.031 199 R HA 0.658 4.994 4.340 -0.005 0.000 0.269 199 R C 1.093 177.420 176.300 0.046 0.000 1.668 199 R CA 0.719 56.840 56.100 0.036 0.000 1.432 199 R CB -1.415 28.898 30.300 0.022 0.000 1.374 199 R HN 1.785 nan 8.270 nan 0.000 0.681 200 L N -0.700 120.557 121.223 0.056 0.000 2.551 200 L HA 0.119 4.456 4.340 -0.005 0.000 0.228 200 L C 2.114 179.040 176.870 0.093 0.000 1.153 200 L CA 2.053 56.938 54.840 0.076 0.000 0.851 200 L CB -0.688 41.419 42.059 0.081 0.000 0.959 200 L HN 0.786 nan 8.230 nan 0.000 0.451 201 E N -0.108 120.141 120.200 0.081 0.000 2.031 201 E HA -0.211 4.136 4.350 -0.005 0.000 0.193 201 E C 2.209 178.868 176.600 0.099 0.000 0.994 201 E CA 1.555 58.013 56.400 0.097 0.000 0.800 201 E CB -0.038 29.721 29.700 0.099 0.000 0.752 201 E HN 0.594 nan 8.360 nan 0.000 0.447 202 I N 2.265 122.879 120.570 0.074 0.000 2.181 202 I HA -0.367 3.800 4.170 -0.005 0.000 0.247 202 I C 2.482 178.639 176.117 0.067 0.000 1.081 202 I CA 1.518 62.851 61.300 0.055 0.000 1.340 202 I CB -1.622 36.394 38.000 0.027 0.000 1.036 202 I HN 0.407 nan 8.210 nan 0.000 0.417 203 N N 1.096 119.844 118.700 0.080 0.000 2.025 203 N HA -0.162 4.574 4.740 -0.005 0.000 0.194 203 N C 1.956 177.550 175.510 0.139 0.000 1.044 203 N CA 2.043 55.152 53.050 0.098 0.000 0.851 203 N CB 0.124 38.675 38.487 0.108 0.000 1.036 203 N HN 0.140 nan 8.380 nan 0.000 0.422 204 V N 2.162 122.179 119.914 0.171 0.000 2.282 204 V HA -0.246 3.871 4.120 -0.005 0.000 0.249 204 V C 2.564 178.696 176.094 0.063 0.000 1.057 204 V CA 1.429 63.830 62.300 0.170 0.000 1.032 204 V CB -0.619 31.252 31.823 0.081 0.000 0.645 204 V HN 0.310 nan 8.190 nan 0.000 0.447 205 L N 0.201 121.448 121.223 0.040 0.000 2.042 205 L HA -0.218 4.119 4.340 -0.005 0.000 0.210 205 L C 2.978 179.861 176.870 0.022 0.000 1.076 205 L CA 2.304 57.142 54.840 -0.004 0.000 0.749 205 L CB -0.946 41.155 42.059 0.069 0.000 0.893 205 L HN 0.451 nan 8.230 nan 0.000 0.432 206 K N 0.598 121.029 120.400 0.051 0.000 2.097 206 K HA -0.154 4.163 4.320 -0.005 0.000 0.205 206 K C 2.011 178.650 176.600 0.066 0.000 1.050 206 K CA 1.382 57.700 56.287 0.052 0.000 0.938 206 K CB -0.609 31.919 32.500 0.047 0.000 0.718 206 K HN 0.368 nan 8.250 nan 0.000 0.442 207 K N -0.086 120.373 120.400 0.097 0.000 2.097 207 K HA 0.067 4.384 4.320 -0.005 0.000 0.205 207 K C 2.195 178.865 176.600 0.117 0.000 1.050 207 K CA 1.359 57.722 56.287 0.128 0.000 0.938 207 K CB -0.286 32.358 32.500 0.240 0.000 0.718 207 K HN 0.401 nan 8.250 nan 0.000 0.442 208 I N 1.264 121.879 120.570 0.074 0.000 2.202 208 I HA -0.269 3.898 4.170 -0.005 0.000 0.242 208 I C 2.517 178.724 176.117 0.150 0.000 1.091 208 I CA 1.067 62.412 61.300 0.075 0.000 1.368 208 I CB -0.206 37.743 38.000 -0.084 0.000 1.058 208 I HN -0.030 nan 8.210 nan 0.000 0.410 209 K N 0.319 120.763 120.400 0.074 0.000 2.074 209 K HA -0.185 4.131 4.320 -0.005 0.000 0.209 209 K C 2.114 178.756 176.600 0.071 0.000 1.048 209 K CA 1.586 57.909 56.287 0.060 0.000 0.926 209 K CB -0.661 31.863 32.500 0.040 0.000 0.713 209 K HN 0.444 nan 8.250 nan 0.000 0.444 210 E N -0.083 120.165 120.200 0.081 0.000 2.268 210 E HA -0.050 4.297 4.350 -0.005 0.000 0.195 210 E C 1.030 177.688 176.600 0.096 0.000 0.995 210 E CA 0.681 57.125 56.400 0.073 0.000 0.836 210 E CB -0.079 29.660 29.700 0.065 0.000 0.763 210 E HN 0.514 nan 8.360 nan 0.000 0.491 218 L N 1.359 122.506 121.223 -0.127 0.000 2.968 218 L HA 0.389 4.726 4.340 -0.005 0.000 0.235 218 L C 0.418 177.296 176.870 0.013 0.000 1.323 218 L CA -0.181 54.621 54.840 -0.063 0.000 1.159 218 L CB -0.456 41.556 42.059 -0.079 0.000 1.523 218 L HN 0.634 nan 8.230 nan 0.000 0.468 219 C N -1.056 118.272 119.300 0.047 0.000 2.391 219 C HA 0.511 4.967 4.460 -0.005 0.000 0.339 219 C C 0.771 175.805 174.990 0.072 0.000 1.205 219 C CA -1.175 57.935 59.018 0.154 0.000 1.937 219 C CB 1.722 29.543 27.740 0.136 0.000 2.341 219 C HN 0.091 nan 8.230 nan 0.000 0.516 220 V N 4.379 124.352 119.914 0.098 0.000 2.381 220 V HA 0.209 4.326 4.120 -0.005 0.000 0.257 220 V C 0.197 176.269 176.094 -0.035 0.000 1.057 220 V CA 0.555 62.826 62.300 -0.049 0.000 1.013 220 V CB -0.788 30.904 31.823 -0.219 0.000 1.069 220 V HN 0.598 nan 8.190 nan 0.000 0.484 221 L N 4.094 125.337 121.223 0.033 0.000 2.298 221 L HA 0.616 4.953 4.340 -0.005 0.000 0.268 221 L C 0.268 177.355 176.870 0.362 0.000 1.010 221 L CA -0.957 53.969 54.840 0.142 0.000 0.812 221 L CB 1.541 43.623 42.059 0.039 0.000 1.331 221 L HN 0.397 nan 8.230 nan 0.000 0.450 222 M N 0.337 120.144 119.600 0.345 0.000 2.249 222 M HA -0.017 4.459 4.480 -0.005 0.000 0.340 222 M C 1.101 177.480 176.300 0.132 0.000 1.166 222 M CA 0.410 55.847 55.300 0.229 0.000 1.115 222 M CB 1.188 33.831 32.600 0.071 0.000 1.606 222 M HN 0.749 nan 8.290 nan 0.000 0.448 223 S N 1.761 117.513 115.700 0.086 0.000 2.398 223 S HA 0.109 4.575 4.470 -0.005 0.000 0.220 223 S C 0.386 174.987 174.600 0.002 0.000 1.046 223 S CA 1.293 59.520 58.200 0.044 0.000 0.953 223 S CB 0.102 63.330 63.200 0.047 0.000 0.856 223 S HN 0.863 nan 8.310 nan 0.000 0.506 236 F N -2.550 117.423 119.950 0.039 0.000 3.262 236 F HA 0.821 5.343 4.527 -0.008 0.000 0.327 236 F C 0.478 176.301 175.800 0.037 0.000 1.206 236 F CA -0.668 57.355 58.000 0.038 0.000 0.930 236 F CB -0.253 38.776 39.000 0.047 0.000 1.513 236 F HN 1.028 nan 8.300 nan 0.000 0.519 237 E N 0.534 120.902 120.200 0.279 0.000 2.414 237 E HA 0.581 4.928 4.350 -0.005 0.000 0.263 237 E C -0.363 176.307 176.600 0.117 0.000 1.000 237 E CA 0.164 56.650 56.400 0.144 0.000 0.914 237 E CB -0.492 29.260 29.700 0.088 0.000 0.948 237 E HN 1.430 nan 8.360 nan 0.000 0.444 238 L N 2.368 123.648 121.223 0.096 0.000 2.350 238 L HA 0.822 5.159 4.340 -0.005 0.000 0.275 238 L C 0.348 177.253 176.870 0.059 0.000 1.099 238 L CA -0.474 54.413 54.840 0.079 0.000 0.808 238 L CB -0.125 41.981 42.059 0.078 0.000 1.149 238 L HN 0.786 nan 8.230 nan 0.000 0.442 239 L N 1.603 122.859 121.223 0.054 0.000 2.194 239 L HA 0.874 5.211 4.340 -0.005 0.000 0.248 239 L C 1.226 178.146 176.870 0.083 0.000 1.071 239 L CA -0.658 54.217 54.840 0.058 0.000 0.901 239 L CB 1.502 43.585 42.059 0.040 0.000 1.497 239 L HN 0.862 nan 8.230 nan 0.000 0.442 240 G N -0.564 108.304 108.800 0.112 0.000 2.525 240 G HA2 0.437 4.394 3.960 -0.005 0.000 0.276 240 G HA3 0.437 4.394 3.960 -0.005 0.000 0.276 240 G C -0.243 174.765 174.900 0.180 0.000 1.388 240 G CA 0.079 45.272 45.100 0.155 0.000 1.050 240 G HN 0.634 nan 8.290 nan 0.000 0.520 241 K N -0.351 120.191 120.400 0.237 0.000 2.319 241 K HA 0.346 4.663 4.320 -0.005 0.000 0.265 241 K C 0.626 177.392 176.600 0.276 0.000 1.000 241 K CA 0.237 56.670 56.287 0.244 0.000 0.943 241 K CB -0.193 32.463 32.500 0.258 0.000 0.950 241 K HN 1.052 nan 8.250 nan 0.000 0.485 242 N N -1.003 117.813 118.700 0.193 0.000 2.445 242 N HA 0.070 4.807 4.740 -0.005 0.000 0.264 242 N C 1.041 176.647 175.510 0.160 0.000 1.227 242 N CA 0.268 53.384 53.050 0.110 0.000 0.963 242 N CB 1.010 39.559 38.487 0.102 0.000 1.188 242 N HN 0.609 nan 8.380 nan 0.000 0.491 243 T N -2.894 111.655 114.554 -0.008 0.000 3.007 243 T HA -0.144 4.203 4.350 -0.005 0.000 0.270 243 T C 1.178 176.117 174.700 0.398 0.000 1.107 243 T CA 0.673 62.798 62.100 0.043 0.000 1.118 243 T CB -0.660 68.038 68.868 -0.282 0.000 0.889 243 T HN 0.529 nan 8.240 nan 0.000 0.506 244 F N 1.956 122.037 119.950 0.217 0.000 2.219 244 F HA 0.194 4.717 4.527 -0.006 0.000 0.294 244 F C 2.316 178.199 175.800 0.139 0.000 1.086 244 F CA 0.760 58.891 58.000 0.219 0.000 1.330 244 F CB -0.083 39.034 39.000 0.195 0.000 1.047 244 F HN -0.046 nan 8.300 nan 0.000 0.495 245 E N 0.359 120.602 120.200 0.072 0.000 2.085 245 E HA -0.253 4.094 4.350 -0.005 0.000 0.194 245 E C 2.157 178.665 176.600 -0.155 0.000 0.994 245 E CA 1.392 57.735 56.400 -0.094 0.000 0.801 245 E CB -0.953 28.801 29.700 0.091 0.000 0.743 245 E HN 0.535 nan 8.360 nan 0.000 0.453 246 F N 1.119 121.021 119.950 -0.080 0.000 2.126 246 F HA -0.201 4.323 4.527 -0.005 0.000 0.299 246 F C 2.319 177.925 175.800 -0.324 0.000 1.096 246 F CA 1.105 59.040 58.000 -0.108 0.000 1.255 246 F CB -0.148 38.982 39.000 0.216 0.000 0.997 246 F HN -0.031 nan 8.300 nan 0.000 0.479 247 L N 0.211 121.382 121.223 -0.087 0.000 1.989 247 L HA -0.296 4.041 4.340 -0.005 0.000 0.211 247 L C 2.598 178.886 176.870 -0.971 0.000 1.071 247 L CA 2.000 56.590 54.840 -0.416 0.000 0.749 247 L CB -0.598 41.326 42.059 -0.225 0.000 0.890 247 L HN 0.145 nan 8.230 nan 0.000 0.431 248 K N 0.296 119.953 120.400 -1.238 0.000 2.026 248 K HA -0.211 4.105 4.320 -0.005 0.000 0.208 248 K C 1.632 177.805 176.600 -0.713 0.000 1.048 248 K CA 1.534 57.024 56.287 -1.329 0.000 0.929 248 K CB -0.031 31.921 32.500 -0.913 0.000 0.713 248 K HN 0.287 nan 8.250 nan 0.000 0.439 249 E N 0.096 119.952 120.200 -0.574 0.000 2.533 249 E HA -0.130 4.217 4.350 -0.005 0.000 0.201 249 E C 0.109 176.351 176.600 -0.597 0.000 1.097 249 E CA 0.225 56.322 56.400 -0.504 0.000 0.887 249 E CB 0.005 29.407 29.700 -0.497 0.000 0.855 249 E HN 0.204 nan 8.360 nan 0.000 0.540 250 N N 0.238 118.587 118.700 -0.586 0.000 2.475 250 N HA 0.034 4.770 4.740 -0.005 0.000 0.272 250 N C -0.711 174.607 175.510 -0.319 0.000 1.482 250 N CA -0.127 52.633 53.050 -0.482 0.000 0.863 250 N CB 0.066 38.217 38.487 -0.559 0.000 1.400 250 N HN -0.083 nan 8.380 nan 0.000 0.489 251 N N 0.712 119.244 118.700 -0.281 0.000 2.741 251 N HA -0.231 4.506 4.740 -0.005 0.000 0.251 251 N C -0.773 174.806 175.510 0.115 0.000 1.112 251 N CA 1.107 54.122 53.050 -0.059 0.000 0.750 251 N CB -1.400 37.074 38.487 -0.022 0.000 1.119 251 N HN 0.470 nan 8.380 nan 0.000 0.561 252 F N -2.003 117.899 119.950 -0.081 0.000 3.093 252 F HA -0.283 4.241 4.527 -0.005 0.000 0.287 252 F C 0.660 176.452 175.800 -0.014 0.000 0.882 252 F CA 1.079 59.066 58.000 -0.023 0.000 1.063 252 F CB -2.395 36.639 39.000 0.057 0.000 1.097 252 F HN -0.038 nan 8.300 nan 0.000 0.604 253 Q N 0.518 120.320 119.800 0.004 0.000 2.279 253 Q HA 0.340 4.677 4.340 -0.005 0.000 0.256 253 Q C -1.502 174.440 176.000 -0.097 0.000 0.937 253 Q CA -1.531 54.258 55.803 -0.024 0.000 0.933 253 Q CB 1.091 29.796 28.738 -0.054 0.000 1.189 253 Q HN 0.107 nan 8.270 nan 0.000 0.417 254 P HA 0.039 nan 4.420 nan 0.000 0.271 254 P C -0.710 176.527 177.300 -0.105 0.000 1.233 254 P CA -0.216 62.830 63.100 -0.090 0.000 0.789 254 P CB 0.464 32.079 31.700 -0.141 0.000 0.951 255 Y N 0.889 121.223 120.300 0.057 0.000 2.411 255 Y HA 0.160 4.707 4.550 -0.005 0.000 0.333 255 Y C -1.149 174.759 175.900 0.013 0.000 1.186 255 Y CA -1.589 56.558 58.100 0.078 0.000 1.381 255 Y CB -0.711 37.795 38.460 0.076 0.000 1.273 255 Y HN 0.314 nan 8.280 nan 0.000 0.546 256 P HA -0.027 nan 4.420 nan 0.000 0.274 256 P C 0.607 177.912 177.300 0.009 0.000 1.231 256 P CA -0.329 62.742 63.100 -0.048 0.000 0.790 256 P CB 1.216 32.776 31.700 -0.232 0.000 0.951 257 L N 4.257 125.517 121.223 0.062 0.000 2.081 257 L HA -0.124 4.213 4.340 -0.005 0.000 0.212 257 L C -0.926 176.008 176.870 0.106 0.000 1.080 257 L CA 2.662 57.580 54.840 0.130 0.000 0.754 257 L CB -2.271 39.818 42.059 0.050 0.000 0.893 257 L HN 0.347 nan 8.230 nan 0.000 0.433 258 P HA -0.150 nan 4.420 nan 0.000 0.217 258 P C 1.175 178.571 177.300 0.161 0.000 1.150 258 P CA 1.703 64.823 63.100 0.033 0.000 0.832 258 P CB -0.188 31.502 31.700 -0.018 0.000 0.787 259 H N -1.191 117.937 119.070 0.098 0.000 2.321 259 H HA -0.075 4.478 4.556 -0.005 0.000 0.300 259 H C 1.833 177.200 175.328 0.064 0.000 1.087 259 H CA 0.686 56.785 56.048 0.084 0.000 1.319 259 H CB -0.555 29.250 29.762 0.072 0.000 1.379 259 H HN -0.119 nan 8.280 nan 0.000 0.501 260 V N 1.008 121.065 119.914 0.237 0.000 2.392 260 V HA -0.273 3.844 4.120 -0.005 0.000 0.249 260 V C 2.479 178.756 176.094 0.304 0.000 1.059 260 V CA 1.830 64.272 62.300 0.237 0.000 1.051 260 V CB -0.502 31.503 31.823 0.303 0.000 0.658 260 V HN 0.367 nan 8.190 nan 0.000 0.455 261 R N -0.810 119.870 120.500 0.299 0.000 2.073 261 R HA -0.194 4.142 4.340 -0.005 0.000 0.234 261 R C 2.491 179.005 176.300 0.356 0.000 1.134 261 R CA 1.944 58.181 56.100 0.228 0.000 0.952 261 R CB -0.472 29.716 30.300 -0.186 0.000 0.850 261 R HN 0.701 nan 8.270 nan 0.000 0.433 262 H N -0.233 118.938 119.070 0.168 0.000 2.353 262 H HA -0.096 4.456 4.556 -0.007 0.000 0.300 262 H C 2.119 177.571 175.328 0.207 0.000 1.090 262 H CA 1.794 57.946 56.048 0.173 0.000 1.327 262 H CB 0.099 29.918 29.762 0.096 0.000 1.383 262 H HN 0.221 nan 8.280 nan 0.000 0.508 263 M N 0.091 119.740 119.600 0.081 0.000 2.117 263 M HA -0.126 4.351 4.480 -0.005 0.000 0.262 263 M C 2.862 179.224 176.300 0.104 0.000 1.065 263 M CA 1.372 56.650 55.300 -0.037 0.000 1.114 263 M CB -0.141 32.375 32.600 -0.139 0.000 1.361 263 M HN 0.336 nan 8.290 nan 0.000 0.408 264 A N -0.222 122.758 122.820 0.267 0.000 1.883 264 A HA -0.241 4.076 4.320 -0.005 0.000 0.217 264 A C 2.035 179.841 177.584 0.370 0.000 1.186 264 A CA 1.718 53.962 52.037 0.346 0.000 0.624 264 A CB -1.205 18.090 19.000 0.492 0.000 0.822 264 A HN 0.586 nan 8.150 nan 0.000 0.444 265 Y N 0.599 121.086 120.300 0.311 0.000 2.097 265 Y HA -0.297 4.248 4.550 -0.008 0.000 0.282 265 Y C 2.544 178.429 175.900 -0.025 0.000 1.152 265 Y CA 2.446 60.501 58.100 -0.075 0.000 1.136 265 Y CB -0.643 37.798 38.460 -0.032 0.000 0.975 265 Y HN 0.460 nan 8.280 nan 0.000 0.498 266 Q N -0.112 119.663 119.800 -0.042 0.000 2.096 266 Q HA -0.205 4.131 4.340 -0.005 0.000 0.204 266 Q C 2.410 178.330 176.000 -0.133 0.000 0.982 266 Q CA 2.011 57.715 55.803 -0.164 0.000 0.850 266 Q CB -0.304 28.319 28.738 -0.191 0.000 0.901 266 Q HN 0.531 nan 8.270 nan 0.000 0.422 267 L N -0.307 120.863 121.223 -0.088 0.000 2.017 267 L HA -0.261 4.076 4.340 -0.005 0.000 0.208 267 L C 2.583 179.382 176.870 -0.118 0.000 1.073 267 L CA 0.982 55.766 54.840 -0.093 0.000 0.745 267 L CB -0.511 41.510 42.059 -0.063 0.000 0.894 267 L HN 0.423 nan 8.230 nan 0.000 0.432 268 C N -1.325 117.902 119.300 -0.121 0.000 2.413 268 C HA -0.185 4.272 4.460 -0.005 0.000 0.276 268 C C 2.746 177.571 174.990 -0.275 0.000 1.248 268 C CA 0.316 59.224 59.018 -0.183 0.000 1.742 268 C CB -1.249 26.391 27.740 -0.168 0.000 2.017 268 C HN 0.489 nan 8.230 nan 0.000 0.481 269 H N 0.589 119.469 119.070 -0.318 0.000 2.321 269 H HA -0.086 4.468 4.556 -0.002 0.000 0.300 269 H C 2.462 177.700 175.328 -0.150 0.000 1.087 269 H CA 2.007 57.876 56.048 -0.297 0.000 1.319 269 H CB -0.625 28.855 29.762 -0.470 0.000 1.379 269 H HN 0.485 nan 8.280 nan 0.000 0.501 270 A N 0.734 123.548 122.820 -0.011 0.000 1.883 270 A HA -0.152 4.164 4.320 -0.005 0.000 0.217 270 A C 2.640 180.275 177.584 0.085 0.000 1.186 270 A CA 1.564 53.630 52.037 0.049 0.000 0.624 270 A CB -0.819 18.186 19.000 0.008 0.000 0.822 270 A HN 0.300 nan 8.150 nan 0.000 0.444 271 L N -1.448 119.721 121.223 -0.089 0.000 2.307 271 L HA 0.047 4.384 4.340 -0.005 0.000 0.211 271 L C 2.593 179.187 176.870 -0.459 0.000 1.099 271 L CA 0.626 55.295 54.840 -0.285 0.000 0.816 271 L CB -0.309 41.500 42.059 -0.416 0.000 0.952 271 L HN 0.374 nan 8.230 nan 0.000 0.455 272 R N 0.249 120.599 120.500 -0.251 0.000 2.105 272 R HA -0.237 4.100 4.340 -0.005 0.000 0.239 272 R C 2.345 178.674 176.300 0.048 0.000 1.135 272 R CA 1.792 57.827 56.100 -0.108 0.000 0.967 272 R CB -0.425 29.821 30.300 -0.091 0.000 0.861 272 R HN 0.312 nan 8.270 nan 0.000 0.442 273 F N 1.480 121.398 119.950 -0.053 0.000 2.075 273 F HA -0.180 4.348 4.527 0.001 0.000 0.297 273 F C 1.959 177.783 175.800 0.040 0.000 1.113 273 F CA 1.388 59.390 58.000 0.003 0.000 1.218 273 F CB -0.568 38.431 39.000 -0.002 0.000 0.984 273 F HN -0.061 nan 8.300 nan 0.000 0.472 274 L N -0.197 120.841 121.223 -0.309 0.000 2.017 274 L HA -0.272 4.065 4.340 -0.005 0.000 0.208 274 L C 2.641 179.491 176.870 -0.035 0.000 1.073 274 L CA 2.084 56.743 54.840 -0.302 0.000 0.745 274 L CB -1.401 40.642 42.059 -0.027 0.000 0.894 274 L HN 0.334 nan 8.230 nan 0.000 0.432 275 H N -0.340 118.689 119.070 -0.068 0.000 2.421 275 H HA -0.131 4.422 4.556 -0.005 0.000 0.298 275 H C 1.620 176.943 175.328 -0.007 0.000 1.087 275 H CA 0.811 56.851 56.048 -0.013 0.000 1.330 275 H CB 0.299 30.073 29.762 0.019 0.000 1.388 275 H HN 0.442 nan 8.280 nan 0.000 0.526 276 E N 0.326 120.595 120.200 0.115 0.000 2.502 276 E HA -0.004 4.343 4.350 -0.005 0.000 0.194 276 E C 0.360 176.984 176.600 0.040 0.000 1.062 276 E CA -0.023 56.423 56.400 0.077 0.000 0.867 276 E CB 0.350 30.104 29.700 0.091 0.000 0.888 276 E HN 0.384 nan 8.360 nan 0.000 0.510 277 N N 1.127 119.818 118.700 -0.015 0.000 2.480 277 N HA 0.053 4.790 4.740 -0.005 0.000 0.281 277 N C -0.740 174.807 175.510 0.062 0.000 1.381 277 N CA 0.096 53.139 53.050 -0.011 0.000 0.903 277 N CB 0.938 39.339 38.487 -0.144 0.000 1.274 277 N HN 0.083 nan 8.380 nan 0.000 0.505 278 Q N 0.044 119.894 119.800 0.083 0.000 2.494 278 Q HA -0.177 4.159 4.340 -0.005 0.000 0.272 278 Q C -0.790 175.272 176.000 0.103 0.000 1.145 278 Q CA 0.806 56.693 55.803 0.141 0.000 0.943 278 Q CB -1.444 27.437 28.738 0.239 0.000 1.338 278 Q HN 0.451 nan 8.270 nan 0.000 0.492 279 L N 0.115 121.328 121.223 -0.018 0.000 2.386 279 L HA 0.572 4.908 4.340 -0.005 0.000 0.271 279 L C -0.045 176.829 176.870 0.008 0.000 0.993 279 L CA -0.539 54.212 54.840 -0.148 0.000 0.819 279 L CB 2.275 44.161 42.059 -0.289 0.000 1.294 279 L HN -0.112 nan 8.230 nan 0.000 0.414 280 T N 0.274 114.833 114.554 0.009 0.000 2.824 280 T HA 0.234 4.581 4.350 -0.005 0.000 0.282 280 T C 0.535 175.290 174.700 0.093 0.000 0.993 280 T CA -0.419 61.751 62.100 0.117 0.000 0.967 280 T CB 1.725 70.709 68.868 0.192 0.000 0.960 280 T HN 0.554 nan 8.240 nan 0.000 0.441 281 H N 3.215 122.310 119.070 0.041 0.000 2.307 281 H HA -0.117 4.435 4.556 -0.006 0.000 0.303 281 H C 1.772 177.026 175.328 -0.123 0.000 1.073 281 H CA 2.847 58.864 56.048 -0.052 0.000 1.338 281 H CB 0.128 29.832 29.762 -0.097 0.000 1.389 281 H HN 0.997 nan 8.280 nan 0.000 0.503 282 T N -2.453 112.134 114.554 0.054 0.000 8.650 282 T HA -0.250 4.097 4.350 -0.005 0.000 0.321 282 T C 0.467 175.131 174.700 -0.061 0.000 2.013 282 T CA 1.671 63.683 62.100 -0.147 0.000 3.192 282 T CB -1.928 66.724 68.868 -0.360 0.000 2.061 282 T HN 0.450 nan 8.240 nan 0.000 1.035 283 D N 0.943 121.443 120.400 0.168 0.000 2.895 283 D HA 0.468 5.104 4.640 -0.005 0.000 0.350 283 D C 0.139 176.463 176.300 0.040 0.000 1.389 283 D CA -0.543 53.500 54.000 0.071 0.000 0.812 283 D CB -0.123 40.662 40.800 -0.025 0.000 1.164 283 D HN 0.719 nan 8.370 nan 0.000 0.455 284 L N 1.562 122.711 121.223 -0.123 0.000 2.416 284 L HA 0.320 4.657 4.340 -0.005 0.000 0.272 284 L C 0.557 177.166 176.870 -0.434 0.000 1.161 284 L CA 0.312 54.921 54.840 -0.385 0.000 0.845 284 L CB 0.451 42.275 42.059 -0.392 0.000 1.119 284 L HN 0.080 nan 8.230 nan 0.000 0.464 285 K N 1.728 121.810 120.400 -0.531 0.000 2.642 285 K HA 0.358 4.674 4.320 -0.005 0.000 0.290 285 K C -2.800 173.518 176.600 -0.471 0.000 1.006 285 K CA -1.524 54.254 56.287 -0.850 0.000 0.869 285 K CB 1.115 33.138 32.500 -0.795 0.000 1.499 285 K HN -0.083 nan 8.250 nan 0.000 0.403 286 P HA -0.158 nan 4.420 nan 0.000 0.221 286 P C 0.119 177.443 177.300 0.041 0.000 1.145 286 P CA 1.315 64.401 63.100 -0.024 0.000 0.795 286 P CB 0.143 31.976 31.700 0.222 0.000 0.775 287 E N -1.279 118.894 120.200 -0.046 0.000 2.285 287 E HA -0.046 4.301 4.350 -0.005 0.000 0.194 287 E C 1.284 177.857 176.600 -0.045 0.000 0.997 287 E CA 0.661 57.060 56.400 -0.001 0.000 0.845 287 E CB -0.773 28.875 29.700 -0.087 0.000 0.782 287 E HN 0.246 nan 8.360 nan 0.000 0.491 288 N N 0.186 118.814 118.700 -0.120 0.000 2.280 288 N HA 0.047 4.784 4.740 -0.005 0.000 0.192 288 N C -0.464 174.944 175.510 -0.170 0.000 1.109 288 N CA 0.223 53.188 53.050 -0.143 0.000 0.855 288 N CB 0.637 39.016 38.487 -0.181 0.000 0.974 288 N HN 0.101 nan 8.380 nan 0.000 0.482 289 I N 1.955 122.431 120.570 -0.156 0.000 2.312 289 I HA 0.299 4.466 4.170 -0.005 0.000 0.290 289 I C 0.048 176.040 176.117 -0.208 0.000 1.008 289 I CA -0.503 60.687 61.300 -0.183 0.000 1.226 289 I CB 0.750 38.652 38.000 -0.164 0.000 1.371 289 I HN -0.228 nan 8.210 nan 0.000 0.468 290 L N 5.965 127.071 121.223 -0.194 0.000 2.296 290 L HA 0.457 4.794 4.340 -0.005 0.000 0.286 290 L C -0.316 176.449 176.870 -0.175 0.000 1.023 290 L CA -0.741 54.011 54.840 -0.148 0.000 0.812 290 L CB 1.192 43.214 42.059 -0.063 0.000 1.223 290 L HN 0.243 nan 8.230 nan 0.000 0.421 291 F N 2.089 122.005 119.950 -0.056 0.000 2.538 291 F HA 0.018 4.541 4.527 -0.007 0.000 0.371 291 F C 1.414 177.191 175.800 -0.038 0.000 1.087 291 F CA -0.015 57.938 58.000 -0.078 0.000 1.250 291 F CB 0.644 39.597 39.000 -0.078 0.000 1.110 291 F HN 0.193 nan 8.300 nan 0.000 0.570 292 V N 1.930 121.941 119.914 0.162 0.000 2.343 292 V HA -0.179 3.938 4.120 -0.005 0.000 0.247 292 V C 1.195 177.345 176.094 0.093 0.000 1.051 292 V CA 1.940 64.293 62.300 0.089 0.000 1.036 292 V CB -1.355 30.501 31.823 0.055 0.000 0.654 292 V HN 0.807 nan 8.190 nan 0.000 0.451 293 N N -0.986 117.770 118.700 0.094 0.000 2.519 293 N HA 0.419 5.155 4.740 -0.005 0.000 0.286 293 N C 0.403 175.928 175.510 0.025 0.000 1.079 293 N CA 0.196 53.282 53.050 0.060 0.000 0.878 293 N CB 1.495 39.995 38.487 0.020 0.000 1.375 293 N HN 0.306 nan 8.380 nan 0.000 0.514 294 S N -0.730 115.021 115.700 0.085 0.000 2.634 294 S HA 0.057 4.524 4.470 -0.005 0.000 0.221 294 S C 0.090 174.801 174.600 0.184 0.000 0.952 294 S CA -0.179 58.062 58.200 0.068 0.000 0.930 294 S CB -0.582 62.793 63.200 0.291 0.000 0.780 294 S HN 0.760 nan 8.310 nan 0.000 0.498 295 E N 1.797 122.052 120.200 0.092 0.000 2.558 295 E HA 0.159 4.505 4.350 -0.005 0.000 0.255 295 E C -0.423 176.230 176.600 0.088 0.000 0.968 295 E CA 0.238 56.663 56.400 0.042 0.000 0.939 295 E CB 0.167 29.840 29.700 -0.044 0.000 0.921 295 E HN 0.674 nan 8.360 nan 0.000 0.477 296 F N -0.566 119.393 119.950 0.015 0.000 2.598 296 F HA 0.682 5.205 4.527 -0.006 0.000 0.327 296 F C -0.039 175.767 175.800 0.011 0.000 1.057 296 F CA -1.210 56.816 58.000 0.044 0.000 0.957 296 F CB 0.981 40.057 39.000 0.127 0.000 1.278 296 F HN 0.222 nan 8.300 nan 0.000 0.484 297 E N 0.616 120.929 120.200 0.188 0.000 2.346 297 E HA 0.420 4.767 4.350 -0.005 0.000 0.239 297 E C -0.370 176.333 176.600 0.173 0.000 0.943 297 E CA -0.793 55.654 56.400 0.077 0.000 0.751 297 E CB 0.429 30.157 29.700 0.047 0.000 1.241 297 E HN 0.896 nan 8.360 nan 0.000 0.423 298 T N 0.435 115.109 114.554 0.200 0.000 2.946 298 T HA 0.501 4.848 4.350 -0.005 0.000 0.311 298 T C 0.070 174.822 174.700 0.087 0.000 1.063 298 T CA 0.917 63.124 62.100 0.178 0.000 1.139 298 T CB -0.207 68.766 68.868 0.174 0.000 0.994 298 T HN 1.619 nan 8.240 nan 0.000 0.547 299 L N 4.919 126.182 121.223 0.067 0.000 2.526 299 L HA 0.673 5.010 4.340 -0.005 0.000 0.263 299 L C -0.303 176.582 176.870 0.025 0.000 0.943 299 L CA -1.351 53.513 54.840 0.041 0.000 0.859 299 L CB 0.765 42.850 42.059 0.043 0.000 1.313 299 L HN 0.925 nan 8.230 nan 0.000 0.406 300 Y N 1.500 121.810 120.300 0.016 0.000 2.307 300 Y HA 0.856 5.402 4.550 -0.005 0.000 0.324 300 Y C 0.598 176.501 175.900 0.006 0.000 1.238 300 Y CA -0.616 57.489 58.100 0.008 0.000 1.280 300 Y CB 2.067 40.531 38.460 0.006 0.000 1.248 300 Y HN 1.060 nan 8.280 nan 0.000 0.508 308 E N 0.806 120.996 120.200 -0.018 0.000 2.244 308 E HA 0.670 5.017 4.350 -0.005 0.000 0.266 308 E C -0.810 175.781 176.600 -0.014 0.000 0.914 308 E CA -1.072 55.307 56.400 -0.035 0.000 0.794 308 E CB 2.328 32.019 29.700 -0.015 0.000 1.210 308 E HN 0.363 nan 8.360 nan 0.000 0.414 309 K N 0.756 121.114 120.400 -0.069 0.000 2.138 309 K HA 0.510 4.827 4.320 -0.005 0.000 0.263 309 K C -1.100 175.609 176.600 0.181 0.000 0.965 309 K CA -0.631 55.642 56.287 -0.024 0.000 0.868 309 K CB 1.663 33.858 32.500 -0.508 0.000 1.083 309 K HN 0.466 nan 8.250 nan 0.000 0.443 310 S N 0.448 116.339 115.700 0.318 0.000 2.672 310 S HA 0.237 4.704 4.470 -0.005 0.000 0.291 310 S C -0.543 174.236 174.600 0.299 0.000 1.145 310 S CA -1.011 57.405 58.200 0.360 0.000 1.013 310 S CB 1.452 64.844 63.200 0.319 0.000 1.017 310 S HN 0.359 nan 8.310 nan 0.000 0.487 311 V N 2.850 122.781 119.914 0.028 0.000 2.872 311 V HA 0.406 4.523 4.120 -0.005 0.000 0.307 311 V C 1.400 177.367 176.094 -0.210 0.000 1.072 311 V CA 1.447 63.598 62.300 -0.247 0.000 1.148 311 V CB 0.636 31.792 31.823 -1.112 0.000 0.954 311 V HN 1.183 nan 8.190 nan 0.000 0.490 312 K N 4.822 125.142 120.400 -0.132 0.000 1.980 312 K HA 0.041 4.358 4.320 -0.005 0.000 0.208 312 K C 1.080 177.607 176.600 -0.121 0.000 1.043 312 K CA 1.488 57.722 56.287 -0.088 0.000 0.938 312 K CB -0.420 32.046 32.500 -0.057 0.000 0.724 312 K HN 0.749 nan 8.250 nan 0.000 0.438 313 N N 0.444 119.062 118.700 -0.138 0.000 2.444 313 N HA 0.132 4.868 4.740 -0.005 0.000 0.262 313 N C -0.500 174.943 175.510 -0.112 0.000 0.974 313 N CA 0.010 53.008 53.050 -0.085 0.000 0.933 313 N CB 1.455 39.926 38.487 -0.027 0.000 1.137 313 N HN 0.212 nan 8.380 nan 0.000 0.498 314 T N 1.319 115.845 114.554 -0.048 0.000 3.235 314 T HA 0.152 4.499 4.350 -0.005 0.000 0.251 314 T C -0.132 174.652 174.700 0.140 0.000 1.060 314 T CA -0.084 62.028 62.100 0.021 0.000 0.949 314 T CB -0.263 68.572 68.868 -0.056 0.000 1.020 314 T HN 0.422 nan 8.240 nan 0.000 0.564 315 S N 2.103 117.881 115.700 0.131 0.000 2.562 315 S HA 0.473 4.939 4.470 -0.005 0.000 0.281 315 S C 0.147 174.757 174.600 0.017 0.000 1.333 315 S CA -0.534 57.687 58.200 0.035 0.000 1.052 315 S CB 0.288 63.531 63.200 0.072 0.000 0.884 315 S HN 0.621 nan 8.310 nan 0.000 0.506 316 I N -0.418 120.088 120.570 -0.106 0.000 3.042 316 I HA 0.767 4.934 4.170 -0.005 0.000 0.310 316 I C -0.822 175.223 176.117 -0.119 0.000 1.117 316 I CA -1.306 59.901 61.300 -0.154 0.000 1.003 316 I CB 1.756 39.579 38.000 -0.295 0.000 1.228 316 I HN 0.246 nan 8.210 nan 0.000 0.443 317 R N 2.514 122.946 120.500 -0.113 0.000 2.686 317 R HA 0.624 4.961 4.340 -0.005 0.000 0.283 317 R C -1.338 174.910 176.300 -0.087 0.000 0.978 317 R CA -1.031 55.025 56.100 -0.074 0.000 0.897 317 R CB 2.489 32.762 30.300 -0.046 0.000 1.192 317 R HN 0.560 nan 8.270 nan 0.000 0.457 318 V N 2.134 122.023 119.914 -0.042 0.000 2.498 318 V HA 0.566 4.683 4.120 -0.005 0.000 0.279 318 V C 0.520 176.601 176.094 -0.021 0.000 1.048 318 V CA -0.309 61.942 62.300 -0.083 0.000 0.967 318 V CB 1.186 32.965 31.823 -0.073 0.000 0.988 318 V HN 0.916 nan 8.190 nan 0.000 0.473 319 A N 3.333 126.054 122.820 -0.165 0.000 2.389 319 A HA 0.767 5.084 4.320 -0.005 0.000 0.293 319 A C -0.018 177.384 177.584 -0.304 0.000 1.186 319 A CA -0.441 51.512 52.037 -0.141 0.000 0.828 319 A CB 0.843 19.762 19.000 -0.135 0.000 1.369 319 A HN 0.846 nan 8.150 nan 0.000 0.446 320 D N -1.608 118.692 120.400 -0.167 0.000 3.437 320 D HA -0.141 4.496 4.640 -0.005 0.000 0.243 320 D C -0.606 175.458 176.300 -0.394 0.000 1.104 320 D CA 0.646 54.564 54.000 -0.136 0.000 1.009 320 D CB -1.379 39.365 40.800 -0.093 0.000 0.937 320 D HN 0.419 nan 8.370 nan 0.000 0.417 321 F N -0.193 119.709 119.950 -0.079 0.000 2.664 321 F HA 0.304 4.829 4.527 -0.004 0.000 0.301 321 F C 2.389 178.097 175.800 -0.154 0.000 1.126 321 F CA 0.202 58.085 58.000 -0.195 0.000 1.373 321 F CB 0.369 39.325 39.000 -0.074 0.000 1.042 321 F HN 0.353 nan 8.300 nan 0.000 0.535 322 G N -0.416 108.380 108.800 -0.007 0.000 2.485 322 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.221 322 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.221 322 G C 1.659 176.526 174.900 -0.055 0.000 1.115 322 G CA 1.248 46.346 45.100 -0.003 0.000 0.751 322 G HN 0.370 nan 8.290 nan 0.000 0.567 323 S N -0.141 115.466 115.700 -0.155 0.000 2.523 323 S HA 0.513 4.979 4.470 -0.005 0.000 0.217 323 S C 1.233 175.733 174.600 -0.167 0.000 0.996 323 S CA 0.042 58.151 58.200 -0.151 0.000 0.921 323 S CB 0.499 63.587 63.200 -0.186 0.000 0.829 323 S HN 0.623 nan 8.310 nan 0.000 0.495 324 A N 2.379 125.073 122.820 -0.209 0.000 2.573 324 A HA 0.339 4.655 4.320 -0.005 0.000 0.250 324 A C 0.279 177.758 177.584 -0.176 0.000 1.049 324 A CA 0.576 52.504 52.037 -0.182 0.000 0.767 324 A CB -0.155 18.788 19.000 -0.097 0.000 0.965 324 A HN 0.218 nan 8.150 nan 0.000 0.514 325 T N 3.525 117.980 114.554 -0.164 0.000 2.807 325 T HA 0.532 4.878 4.350 -0.005 0.000 0.279 325 T C -0.341 174.216 174.700 -0.238 0.000 0.993 325 T CA -0.058 61.942 62.100 -0.166 0.000 0.970 325 T CB 0.442 69.238 68.868 -0.121 0.000 0.950 325 T HN 0.355 nan 8.240 nan 0.000 0.441 326 F N 1.776 121.644 119.950 -0.136 0.000 2.418 326 F HA 0.204 4.726 4.527 -0.007 0.000 0.341 326 F C 1.732 177.468 175.800 -0.106 0.000 1.120 326 F CA -0.482 57.445 58.000 -0.121 0.000 1.232 326 F CB 0.517 39.396 39.000 -0.202 0.000 1.175 326 F HN 0.549 nan 8.300 nan 0.000 0.569 327 D N 0.141 120.672 120.400 0.219 0.000 2.157 327 D HA -0.267 4.370 4.640 -0.005 0.000 0.191 327 D C 2.121 178.520 176.300 0.165 0.000 1.004 327 D CA 2.089 56.199 54.000 0.182 0.000 0.854 327 D CB -0.499 40.393 40.800 0.153 0.000 0.936 327 D HN 0.680 nan 8.370 nan 0.000 0.446 328 H N 0.007 119.169 119.070 0.153 0.000 2.547 328 H HA 0.175 4.727 4.556 -0.006 0.000 0.272 328 H C 0.247 175.646 175.328 0.119 0.000 0.989 328 H CA 0.259 56.359 56.048 0.088 0.000 1.214 328 H CB -0.078 29.706 29.762 0.037 0.000 1.389 328 H HN 0.156 nan 8.280 nan 0.000 0.577 329 E N 1.311 121.311 120.200 -0.332 0.000 2.392 329 E HA -0.012 4.335 4.350 -0.005 0.000 0.259 329 E C -0.469 176.203 176.600 0.119 0.000 1.108 329 E CA -0.457 55.867 56.400 -0.128 0.000 0.916 329 E CB 0.880 30.510 29.700 -0.116 0.000 0.989 329 E HN 0.434 nan 8.360 nan 0.000 0.432 330 H N 1.492 120.601 119.070 0.066 0.000 3.034 330 H HA -0.036 4.517 4.556 -0.006 0.000 0.324 330 H C -0.937 174.480 175.328 0.149 0.000 1.015 330 H CA 0.388 56.495 56.048 0.099 0.000 1.429 330 H CB 0.168 29.967 29.762 0.061 0.000 1.429 330 H HN 0.303 nan 8.280 nan 0.000 0.585 331 H N 2.859 121.477 119.070 -0.753 0.000 2.519 331 H HA 0.201 4.753 4.556 -0.005 0.000 0.316 331 H C 0.183 175.195 175.328 -0.527 0.000 1.065 331 H CA -0.166 55.553 56.048 -0.548 0.000 1.264 331 H CB 0.777 30.021 29.762 -0.863 0.000 1.413 331 H HN 0.816 nan 8.280 nan 0.000 0.465 332 T N 0.126 114.720 114.554 0.067 0.000 2.900 332 T HA 0.008 4.354 4.350 -0.005 0.000 0.307 332 T C 1.351 176.241 174.700 0.316 0.000 1.065 332 T CA -0.337 61.877 62.100 0.190 0.000 1.105 332 T CB 0.874 69.869 68.868 0.212 0.000 0.979 332 T HN 0.563 nan 8.240 nan 0.000 0.544 333 T N 1.699 116.388 114.554 0.224 0.000 2.708 333 T HA 0.056 4.403 4.350 -0.005 0.000 0.266 333 T C 0.812 175.641 174.700 0.216 0.000 1.037 333 T CA 0.798 63.032 62.100 0.224 0.000 1.146 333 T CB -0.166 68.783 68.868 0.135 0.000 0.865 333 T HN 0.545 nan 8.240 nan 0.000 0.435 334 I N 2.867 123.504 120.570 0.111 0.000 2.362 334 I HA 0.486 4.653 4.170 -0.005 0.000 0.289 334 I C 0.034 176.103 176.117 -0.079 0.000 0.994 334 I CA -1.150 60.151 61.300 0.002 0.000 1.158 334 I CB 0.907 38.911 38.000 0.006 0.000 1.315 334 I HN -0.002 nan 8.210 nan 0.000 0.451 335 V N 2.849 122.615 119.914 -0.247 0.000 3.167 335 V HA 1.044 5.161 4.120 -0.005 0.000 0.310 335 V C -0.032 175.891 176.094 -0.286 0.000 1.207 335 V CA -0.722 61.376 62.300 -0.337 0.000 1.059 335 V CB 1.389 32.794 31.823 -0.696 0.000 1.079 335 V HN 1.408 nan 8.190 nan 0.000 0.446 336 A N 0.033 122.715 122.820 -0.230 0.000 2.438 336 A HA 0.069 4.385 4.320 -0.005 0.000 0.686 336 A C 0.111 177.667 177.584 -0.048 0.000 0.140 336 A CA 0.348 52.316 52.037 -0.114 0.000 0.026 336 A CB -2.379 16.567 19.000 -0.090 0.000 3.973 336 A HN 1.970 nan 8.150 nan 0.000 0.548 337 T N 1.999 116.567 114.554 0.023 0.000 2.919 337 T HA 0.333 4.679 4.350 -0.005 0.000 0.302 337 T C 1.729 176.451 174.700 0.037 0.000 1.031 337 T CA 0.498 62.617 62.100 0.032 0.000 1.127 337 T CB 0.984 69.904 68.868 0.086 0.000 0.952 337 T HN 0.854 nan 8.240 nan 0.000 0.540 338 R N 1.941 122.393 120.500 -0.080 0.000 2.133 338 R HA -0.201 4.135 4.340 -0.005 0.000 0.245 338 R C 1.892 178.176 176.300 -0.028 0.000 1.137 338 R CA 2.232 58.286 56.100 -0.075 0.000 0.947 338 R CB -0.411 29.797 30.300 -0.153 0.000 0.865 338 R HN 0.818 nan 8.270 nan 0.000 0.437 339 H N -2.342 116.605 119.070 -0.204 0.000 2.489 339 H HA -0.153 4.400 4.556 -0.006 0.000 0.295 339 H C 0.715 175.735 175.328 -0.513 0.000 1.082 339 H CA 1.202 56.968 56.048 -0.471 0.000 1.295 339 H CB 0.123 29.452 29.762 -0.722 0.000 1.380 339 H HN 0.380 nan 8.280 nan 0.000 0.548 340 Y N -0.412 120.047 120.300 0.264 0.000 2.531 340 Y HA 0.199 4.746 4.550 -0.004 0.000 0.249 340 Y C 0.818 176.889 175.900 0.285 0.000 1.168 340 Y CA -0.465 57.795 58.100 0.266 0.000 1.226 340 Y CB 0.405 38.932 38.460 0.112 0.000 1.177 340 Y HN -0.077 nan 8.280 nan 0.000 0.527 341 R N 3.338 123.990 120.500 0.253 0.000 2.340 341 R HA 0.234 4.571 4.340 -0.005 0.000 0.300 341 R C -2.748 173.365 176.300 -0.313 0.000 1.069 341 R CA -1.681 54.420 56.100 0.002 0.000 0.984 341 R CB 0.582 30.863 30.300 -0.032 0.000 1.003 341 R HN -0.032 nan 8.270 nan 0.000 0.459 342 P HA 0.199 nan 4.420 nan 0.000 0.278 342 P C -2.403 174.320 177.300 -0.961 0.000 1.258 342 P CA -1.594 60.663 63.100 -1.405 0.000 0.811 342 P CB 1.113 32.265 31.700 -0.913 0.000 1.063 343 P HA -0.170 nan 4.420 nan 0.000 0.217 343 P C 1.403 178.518 177.300 -0.307 0.000 1.150 343 P CA 1.629 64.393 63.100 -0.560 0.000 0.832 343 P CB -0.147 31.345 31.700 -0.345 0.000 0.787 344 E N 0.434 120.477 120.200 -0.261 0.000 2.153 344 E HA -0.099 4.248 4.350 -0.005 0.000 0.194 344 E C 1.923 178.492 176.600 -0.052 0.000 0.988 344 E CA 1.162 57.500 56.400 -0.102 0.000 0.811 344 E CB -1.500 28.180 29.700 -0.033 0.000 0.746 344 E HN 0.108 nan 8.360 nan 0.000 0.466 345 V N 1.751 121.597 119.914 -0.114 0.000 2.323 345 V HA -0.202 3.915 4.120 -0.005 0.000 0.244 345 V C 2.639 178.693 176.094 -0.067 0.000 1.041 345 V CA 1.538 63.797 62.300 -0.068 0.000 1.025 345 V CB -0.461 31.249 31.823 -0.188 0.000 0.656 345 V HN 0.154 nan 8.190 nan 0.000 0.451 346 I N -0.249 120.232 120.570 -0.148 0.000 2.208 346 I HA -0.251 3.916 4.170 -0.005 0.000 0.245 346 I C 2.060 178.185 176.117 0.013 0.000 1.097 346 I CA 1.699 62.937 61.300 -0.105 0.000 1.363 346 I CB -0.229 37.628 38.000 -0.238 0.000 1.051 346 I HN 0.237 nan 8.210 nan 0.000 0.413 347 L N 0.004 121.228 121.223 0.002 0.000 2.591 347 L HA 0.057 4.394 4.340 -0.005 0.000 0.228 347 L C 0.236 177.144 176.870 0.063 0.000 1.133 347 L CA 0.243 55.131 54.840 0.080 0.000 0.880 347 L CB -0.372 41.718 42.059 0.051 0.000 1.033 347 L HN 0.273 nan 8.230 nan 0.000 0.450 348 E N -0.072 120.157 120.200 0.049 0.000 2.340 348 E HA -0.228 4.119 4.350 -0.005 0.000 0.240 348 E C 0.562 177.188 176.600 0.043 0.000 1.154 348 E CA 0.021 56.459 56.400 0.063 0.000 0.717 348 E CB -1.711 28.027 29.700 0.063 0.000 1.250 348 E HN 0.496 nan 8.360 nan 0.000 0.386 349 L N -0.225 121.018 121.223 0.034 0.000 2.611 349 L HA 0.219 4.556 4.340 -0.005 0.000 0.229 349 L C 1.199 178.073 176.870 0.007 0.000 1.137 349 L CA 0.479 55.327 54.840 0.013 0.000 0.901 349 L CB -0.116 41.943 42.059 -0.000 0.000 1.098 349 L HN 0.465 nan 8.230 nan 0.000 0.456 350 G N 0.236 109.055 108.800 0.030 0.000 2.712 350 G HA2 -0.174 3.782 3.960 -0.005 0.000 0.686 350 G HA3 -0.174 3.782 3.960 -0.005 0.000 0.686 350 G C -1.133 173.806 174.900 0.066 0.000 1.321 350 G CA -0.259 44.817 45.100 -0.040 0.000 0.813 350 G HN 0.290 nan 8.290 nan 0.000 0.599 351 W N -0.382 120.902 121.300 -0.027 0.000 3.074 351 W HA 0.872 5.528 4.660 -0.006 0.000 0.332 351 W C -0.087 176.461 176.519 0.049 0.000 1.253 351 W CA -0.762 56.581 57.345 -0.003 0.000 1.180 351 W CB 0.868 30.325 29.460 -0.005 0.000 1.445 351 W HN 2.020 nan 8.180 nan 0.000 0.573 352 A N 0.430 123.489 122.820 0.399 0.000 4.642 352 A HA 0.340 4.657 4.320 -0.005 0.000 0.248 352 A C 0.737 178.475 177.584 0.257 0.000 0.987 352 A CA -0.126 52.085 52.037 0.289 0.000 0.622 352 A CB 0.150 19.169 19.000 0.031 0.000 1.769 352 A HN 0.537 nan 8.150 nan 0.000 0.864 353 Q N 0.119 119.920 119.800 0.002 0.000 2.173 353 Q HA -0.099 4.237 4.340 -0.005 0.000 0.208 353 Q C -1.171 174.737 176.000 -0.154 0.000 0.989 353 Q CA 3.076 58.689 55.803 -0.318 0.000 0.872 353 Q CB -1.309 27.027 28.738 -0.670 0.000 0.909 353 Q HN 0.568 nan 8.270 nan 0.000 0.420 354 P HA -0.183 nan 4.420 nan 0.000 0.219 354 P C 1.018 178.402 177.300 0.139 0.000 1.146 354 P CA 0.906 64.058 63.100 0.087 0.000 0.808 354 P CB -0.187 31.568 31.700 0.091 0.000 0.779 355 C N 0.209 119.587 119.300 0.130 0.000 2.363 355 C HA -0.233 4.223 4.460 -0.005 0.000 0.274 355 C C 2.310 177.383 174.990 0.138 0.000 1.183 355 C CA 1.889 60.962 59.018 0.092 0.000 1.771 355 C CB -1.738 26.007 27.740 0.009 0.000 2.059 355 C HN 0.224 nan 8.230 nan 0.000 0.455 356 D N -0.067 120.423 120.400 0.150 0.000 2.149 356 D HA -0.102 4.535 4.640 -0.005 0.000 0.198 356 D C 2.271 178.671 176.300 0.167 0.000 0.990 356 D CA 1.500 55.603 54.000 0.173 0.000 0.839 356 D CB -0.429 40.558 40.800 0.311 0.000 0.948 356 D HN 0.451 nan 8.370 nan 0.000 0.460 357 V N 0.776 120.818 119.914 0.212 0.000 2.343 357 V HA -0.195 3.921 4.120 -0.005 0.000 0.247 357 V C 2.186 178.359 176.094 0.131 0.000 1.051 357 V CA 1.243 63.635 62.300 0.154 0.000 1.036 357 V CB -0.482 31.438 31.823 0.161 0.000 0.654 357 V HN 0.392 nan 8.190 nan 0.000 0.451 358 W N 1.242 122.547 121.300 0.007 0.000 2.333 358 W HA -0.226 4.430 4.660 -0.006 0.000 0.316 358 W C 2.559 179.087 176.519 0.016 0.000 1.215 358 W CA 2.209 59.548 57.345 -0.009 0.000 1.278 358 W CB -0.468 28.979 29.460 -0.022 0.000 1.154 358 W HN 0.347 nan 8.180 nan 0.000 0.486 359 S N 1.249 117.127 115.700 0.298 0.000 2.370 359 S HA -0.233 4.234 4.470 -0.005 0.000 0.226 359 S C 1.803 176.412 174.600 0.014 0.000 1.033 359 S CA 1.841 60.168 58.200 0.211 0.000 1.011 359 S CB -0.628 62.655 63.200 0.139 0.000 0.852 359 S HN 0.287 nan 8.310 nan 0.000 0.457 360 I N 1.521 122.064 120.570 -0.046 0.000 2.252 360 I HA -0.133 4.034 4.170 -0.005 0.000 0.245 360 I C 2.718 178.731 176.117 -0.174 0.000 1.102 360 I CA 1.048 62.276 61.300 -0.120 0.000 1.385 360 I CB -0.910 37.038 38.000 -0.086 0.000 1.064 360 I HN 0.376 nan 8.210 nan 0.000 0.414 361 G N 0.269 108.939 108.800 -0.215 0.000 2.491 361 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.218 361 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.218 361 G C 1.703 176.412 174.900 -0.319 0.000 1.180 361 G CA 1.190 46.095 45.100 -0.324 0.000 0.774 361 G HN 0.422 nan 8.290 nan 0.000 0.562 362 C N 0.258 119.384 119.300 -0.290 0.000 2.429 362 C HA 0.041 4.497 4.460 -0.005 0.000 0.277 362 C C 2.861 177.829 174.990 -0.037 0.000 1.262 362 C CA 0.541 59.458 59.018 -0.167 0.000 1.733 362 C CB -1.054 26.707 27.740 0.036 0.000 2.010 362 C HN 0.476 nan 8.230 nan 0.000 0.483 363 I N 0.664 121.188 120.570 -0.077 0.000 2.226 363 I HA -0.211 3.956 4.170 -0.005 0.000 0.245 363 I C 2.419 178.218 176.117 -0.531 0.000 1.100 363 I CA 1.499 62.611 61.300 -0.313 0.000 1.374 363 I CB -0.391 37.328 38.000 -0.467 0.000 1.057 363 I HN 0.331 nan 8.210 nan 0.000 0.413 364 L N -0.500 120.509 121.223 -0.356 0.000 2.046 364 L HA -0.234 4.103 4.340 -0.005 0.000 0.208 364 L C 2.601 179.379 176.870 -0.153 0.000 1.077 364 L CA 1.433 56.127 54.840 -0.242 0.000 0.747 364 L CB -0.711 41.221 42.059 -0.211 0.000 0.896 364 L HN 0.207 nan 8.230 nan 0.000 0.432 365 F N 1.216 120.967 119.950 -0.332 0.000 2.091 365 F HA -0.305 4.218 4.527 -0.006 0.000 0.299 365 F C 2.588 178.273 175.800 -0.192 0.000 1.103 365 F CA 2.143 59.951 58.000 -0.320 0.000 1.228 365 F CB -0.079 38.660 39.000 -0.433 0.000 0.984 365 F HN 0.075 nan 8.300 nan 0.000 0.477 366 E N -0.949 119.278 120.200 0.045 0.000 2.077 366 E HA -0.250 4.096 4.350 -0.005 0.000 0.193 366 E C 2.225 178.926 176.600 0.169 0.000 0.989 366 E CA 1.510 57.953 56.400 0.071 0.000 0.800 366 E CB -0.322 29.473 29.700 0.158 0.000 0.746 366 E HN 0.492 nan 8.360 nan 0.000 0.452 367 Y N -0.934 119.439 120.300 0.122 0.000 2.165 367 Y HA -0.230 4.317 4.550 -0.006 0.000 0.286 367 Y C 2.117 178.138 175.900 0.201 0.000 1.155 367 Y CA 1.158 59.416 58.100 0.264 0.000 1.164 367 Y CB -1.095 37.438 38.460 0.123 0.000 0.978 367 Y HN 0.283 nan 8.280 nan 0.000 0.513 368 Y N 0.113 120.430 120.300 0.028 0.000 2.365 368 Y HA -0.002 4.545 4.550 -0.006 0.000 0.293 368 Y C 2.004 177.757 175.900 -0.245 0.000 1.119 368 Y CA 1.054 59.094 58.100 -0.100 0.000 1.203 368 Y CB 0.189 38.525 38.460 -0.207 0.000 1.026 368 Y HN -0.212 nan 8.280 nan 0.000 0.549 369 R N -0.824 119.372 120.500 -0.508 0.000 2.279 369 R HA 0.312 4.649 4.340 -0.005 0.000 0.195 369 R C 1.634 177.599 176.300 -0.559 0.000 0.905 369 R CA 0.745 56.383 56.100 -0.770 0.000 1.044 369 R CB 0.080 29.464 30.300 -1.527 0.000 1.056 369 R HN 0.462 nan 8.270 nan 0.000 0.535 370 G N 1.032 109.660 108.800 -0.286 0.000 2.217 370 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.246 370 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.246 370 G C 0.135 175.184 174.900 0.249 0.000 0.990 370 G CA 0.420 45.556 45.100 0.060 0.000 0.627 370 G HN 0.347 nan 8.290 nan 0.000 0.522 371 F N 0.165 120.223 119.950 0.180 0.000 2.579 371 F HA 0.831 5.356 4.527 -0.005 0.000 0.324 371 F C 0.342 176.248 175.800 0.176 0.000 1.058 371 F CA -0.967 57.127 58.000 0.156 0.000 0.944 371 F CB 0.780 39.828 39.000 0.081 0.000 1.245 371 F HN -0.010 nan 8.300 nan 0.000 0.477 372 T N 2.803 117.557 114.554 0.333 0.000 2.916 372 T HA 0.091 4.438 4.350 -0.005 0.000 0.303 372 T C 1.284 175.989 174.700 0.010 0.000 1.025 372 T CA -0.275 61.890 62.100 0.109 0.000 1.142 372 T CB 0.996 69.801 68.868 -0.105 0.000 0.947 372 T HN 0.712 nan 8.240 nan 0.000 0.544 373 L N 1.686 122.729 121.223 -0.300 0.000 2.027 373 L HA 0.089 4.425 4.340 -0.005 0.000 0.206 373 L C 0.078 176.417 176.870 -0.885 0.000 1.074 373 L CA 1.547 55.832 54.840 -0.925 0.000 0.745 373 L CB 0.082 41.303 42.059 -1.396 0.000 0.898 373 L HN 0.573 nan 8.230 nan 0.000 0.433 374 F N -0.155 119.597 119.950 -0.330 0.000 2.363 374 F HA 0.281 4.804 4.527 -0.006 0.000 0.366 374 F C 0.195 175.678 175.800 -0.529 0.000 1.083 374 F CA -0.830 56.969 58.000 -0.335 0.000 1.176 374 F CB 0.621 39.435 39.000 -0.310 0.000 1.432 374 F HN -0.070 nan 8.300 nan 0.000 0.482 375 Q N 2.527 122.168 119.800 -0.265 0.000 2.844 375 Q HA 0.282 4.618 4.340 -0.005 0.000 0.235 375 Q C -0.276 175.635 176.000 -0.148 0.000 1.336 375 Q CA 0.171 55.737 55.803 -0.395 0.000 1.026 375 Q CB 0.353 29.000 28.738 -0.151 0.000 1.513 375 Q HN 0.551 nan 8.270 nan 0.000 0.577 376 T N 1.047 115.543 114.554 -0.097 0.000 2.883 376 T HA 0.457 4.804 4.350 -0.005 0.000 0.296 376 T C -0.284 174.488 174.700 0.121 0.000 1.117 376 T CA -0.398 61.707 62.100 0.008 0.000 1.006 376 T CB 0.692 69.453 68.868 -0.178 0.000 1.191 376 T HN 0.765 nan 8.240 nan 0.000 0.508 377 H N 0.311 119.389 119.070 0.013 0.000 3.233 377 H HA 0.579 5.132 4.556 -0.006 0.000 0.263 377 H C 0.110 175.445 175.328 0.013 0.000 1.168 377 H CA -0.384 55.672 56.048 0.014 0.000 1.159 377 H CB 0.493 30.261 29.762 0.010 0.000 1.593 377 H HN 0.573 nan 8.280 nan 0.000 0.580 378 E N 0.415 120.402 120.200 -0.356 0.000 2.372 378 E HA 0.166 4.513 4.350 -0.005 0.000 0.279 378 E C -0.407 176.085 176.600 -0.179 0.000 0.946 378 E CA -0.704 55.550 56.400 -0.244 0.000 0.769 378 E CB 1.308 30.802 29.700 -0.344 0.000 1.230 378 E HN 0.033 nan 8.360 nan 0.000 0.442 379 N N 2.191 120.810 118.700 -0.134 0.000 2.069 379 N HA -0.131 4.606 4.740 -0.005 0.000 0.191 379 N C 1.500 176.757 175.510 -0.422 0.000 1.031 379 N CA 1.413 54.317 53.050 -0.243 0.000 0.852 379 N CB -0.242 38.087 38.487 -0.264 0.000 1.018 379 N HN 0.473 nan 8.380 nan 0.000 0.423 380 R N 0.896 121.149 120.500 -0.412 0.000 2.070 380 R HA -0.096 4.241 4.340 -0.005 0.000 0.233 380 R C 2.087 178.139 176.300 -0.413 0.000 1.137 380 R CA 1.135 56.982 56.100 -0.421 0.000 0.945 380 R CB -0.344 29.917 30.300 -0.065 0.000 0.845 380 R HN 0.433 nan 8.270 nan 0.000 0.430 381 E N 0.075 120.103 120.200 -0.287 0.000 2.070 381 E HA -0.288 4.059 4.350 -0.005 0.000 0.197 381 E C 1.902 178.314 176.600 -0.313 0.000 1.004 381 E CA 1.600 57.755 56.400 -0.409 0.000 0.805 381 E CB -0.139 29.485 29.700 -0.127 0.000 0.744 381 E HN 0.494 nan 8.360 nan 0.000 0.451 382 H N -0.110 118.758 119.070 -0.337 0.000 2.319 382 H HA -0.122 4.431 4.556 -0.006 0.000 0.299 382 H C 2.364 177.473 175.328 -0.364 0.000 1.092 382 H CA 1.462 57.325 56.048 -0.310 0.000 1.302 382 H CB 0.027 29.605 29.762 -0.307 0.000 1.373 382 H HN 0.163 nan 8.280 nan 0.000 0.497 383 L N -0.061 120.980 121.223 -0.303 0.000 2.131 383 L HA -0.177 4.160 4.340 -0.005 0.000 0.210 383 L C 2.551 179.261 176.870 -0.267 0.000 1.092 383 L CA 0.662 55.308 54.840 -0.323 0.000 0.759 383 L CB -0.165 41.646 42.059 -0.413 0.000 0.903 383 L HN 0.218 nan 8.230 nan 0.000 0.435 384 V N -0.614 119.047 119.914 -0.421 0.000 2.379 384 V HA -0.266 3.851 4.120 -0.005 0.000 0.245 384 V C 2.436 178.382 176.094 -0.248 0.000 1.044 384 V CA 1.644 63.645 62.300 -0.498 0.000 1.036 384 V CB -0.329 30.786 31.823 -1.179 0.000 0.664 384 V HN 0.376 nan 8.190 nan 0.000 0.453 385 M N -1.171 118.343 119.600 -0.144 0.000 2.108 385 M HA -0.236 4.240 4.480 -0.005 0.000 0.261 385 M C 2.304 178.765 176.300 0.269 0.000 1.066 385 M CA 2.063 57.427 55.300 0.106 0.000 1.107 385 M CB -0.421 32.340 32.600 0.270 0.000 1.356 385 M HN 0.280 nan 8.290 nan 0.000 0.406 386 M N -0.441 119.273 119.600 0.190 0.000 2.108 386 M HA -0.224 4.253 4.480 -0.005 0.000 0.261 386 M C 1.946 178.482 176.300 0.394 0.000 1.066 386 M CA 1.707 57.179 55.300 0.287 0.000 1.107 386 M CB -0.515 32.166 32.600 0.135 0.000 1.356 386 M HN 0.250 nan 8.290 nan 0.000 0.406 387 E N -0.082 120.267 120.200 0.249 0.000 2.072 387 E HA -0.177 4.170 4.350 -0.005 0.000 0.191 387 E C 2.106 178.795 176.600 0.149 0.000 0.985 387 E CA 0.786 57.298 56.400 0.185 0.000 0.801 387 E CB -0.069 29.648 29.700 0.028 0.000 0.750 387 E HN 0.265 nan 8.360 nan 0.000 0.452 388 K N 0.837 121.299 120.400 0.104 0.000 2.044 388 K HA -0.133 4.184 4.320 -0.005 0.000 0.210 388 K C 2.032 178.711 176.600 0.131 0.000 1.049 388 K CA 1.154 57.497 56.287 0.093 0.000 0.927 388 K CB -0.226 32.315 32.500 0.069 0.000 0.713 388 K HN 0.207 nan 8.250 nan 0.000 0.443 389 I N -0.203 120.473 120.570 0.177 0.000 2.585 389 I HA -0.134 4.033 4.170 -0.005 0.000 0.254 389 I C 1.592 177.802 176.117 0.155 0.000 1.129 389 I CA 0.667 62.066 61.300 0.166 0.000 1.455 389 I CB 0.171 38.236 38.000 0.107 0.000 1.111 389 I HN -0.012 nan 8.210 nan 0.000 0.433 390 L N -0.267 121.076 121.223 0.201 0.000 2.966 390 L HA 0.463 4.799 4.340 -0.005 0.000 0.262 390 L C 0.717 177.768 176.870 0.301 0.000 1.165 390 L CA -0.126 54.831 54.840 0.195 0.000 0.978 390 L CB 0.525 42.631 42.059 0.079 0.000 1.337 390 L HN 0.297 nan 8.230 nan 0.000 0.563 391 G N 1.079 110.044 108.800 0.275 0.000 2.661 391 G HA2 -0.128 3.828 3.960 -0.005 0.000 0.685 391 G HA3 -0.128 3.828 3.960 -0.005 0.000 0.685 391 G C -2.960 172.047 174.900 0.178 0.000 1.298 391 G CA -1.057 44.169 45.100 0.209 0.000 0.855 391 G HN -0.105 nan 8.290 nan 0.000 0.560 392 P HA 0.349 nan 4.420 nan 0.000 0.269 392 P C 0.514 177.534 177.300 -0.465 0.000 1.209 392 P CA -0.069 62.943 63.100 -0.147 0.000 0.776 392 P CB 0.461 32.106 31.700 -0.091 0.000 0.876 393 I N 3.759 123.913 120.570 -0.693 0.000 2.683 393 I HA 0.017 4.183 4.170 -0.005 0.000 0.286 393 I C -1.654 174.121 176.117 -0.569 0.000 1.175 393 I CA -1.609 59.086 61.300 -1.009 0.000 1.429 393 I CB -0.538 37.081 38.000 -0.634 0.000 1.371 393 I HN 0.185 nan 8.210 nan 0.000 0.569 394 P HA -0.048 nan 4.420 nan 0.000 0.262 394 P C 0.687 177.701 177.300 -0.476 0.000 1.182 394 P CA 0.132 63.012 63.100 -0.367 0.000 0.761 394 P CB 0.530 31.993 31.700 -0.395 0.000 0.795 395 S N 2.903 118.390 115.700 -0.356 0.000 2.402 395 S HA -0.276 4.191 4.470 -0.005 0.000 0.233 395 S C 1.733 175.892 174.600 -0.736 0.000 1.030 395 S CA 1.435 59.323 58.200 -0.521 0.000 1.003 395 S CB -1.312 61.654 63.200 -0.391 0.000 0.813 395 S HN 0.667 nan 8.310 nan 0.000 0.477 396 H N 1.544 120.370 119.070 -0.407 0.000 2.387 396 H HA 0.080 4.633 4.556 -0.006 0.000 0.299 396 H C 1.981 177.184 175.328 -0.209 0.000 1.090 396 H CA 1.393 57.288 56.048 -0.256 0.000 1.332 396 H CB -0.706 28.999 29.762 -0.094 0.000 1.386 396 H HN 0.420 nan 8.280 nan 0.000 0.516 397 M N 0.543 119.729 119.600 -0.690 0.000 2.159 397 M HA -0.057 4.420 4.480 -0.005 0.000 0.263 397 M C 2.527 178.615 176.300 -0.354 0.000 1.063 397 M CA 1.433 56.474 55.300 -0.430 0.000 1.110 397 M CB -0.156 32.171 32.600 -0.454 0.000 1.374 397 M HN 0.181 nan 8.290 nan 0.000 0.411 398 I N -0.934 119.331 120.570 -0.508 0.000 2.315 398 I HA -0.264 3.903 4.170 -0.005 0.000 0.248 398 I C 2.013 177.906 176.117 -0.373 0.000 1.117 398 I CA 1.380 62.292 61.300 -0.647 0.000 1.404 398 I CB -0.662 36.817 38.000 -0.869 0.000 1.071 398 I HN 0.370 nan 8.210 nan 0.000 0.419 399 H N -0.069 118.850 119.070 -0.251 0.000 2.457 399 H HA -0.064 4.489 4.556 -0.005 0.000 0.294 399 H C 2.277 177.540 175.328 -0.109 0.000 1.064 399 H CA 0.596 56.552 56.048 -0.152 0.000 1.330 399 H CB 0.138 29.846 29.762 -0.090 0.000 1.395 399 H HN 0.172 nan 8.280 nan 0.000 0.541 400 R N 0.231 120.733 120.500 0.005 0.000 2.173 400 R HA 0.021 4.358 4.340 -0.005 0.000 0.208 400 R C 0.791 177.083 176.300 -0.014 0.000 1.035 400 R CA 0.266 56.367 56.100 0.003 0.000 1.004 400 R CB 0.458 30.765 30.300 0.011 0.000 0.917 400 R HN 0.008 nan 8.270 nan 0.000 0.462 401 T N 0.270 114.801 114.554 -0.038 0.000 2.919 401 T HA 0.024 4.370 4.350 -0.005 0.000 0.302 401 T C 1.188 175.895 174.700 0.012 0.000 1.031 401 T CA -0.359 61.740 62.100 -0.002 0.000 1.127 401 T CB 0.847 69.733 68.868 0.030 0.000 0.952 401 T HN 0.375 nan 8.240 nan 0.000 0.540 402 R N 2.694 123.206 120.500 0.019 0.000 2.276 402 R HA 0.134 4.471 4.340 -0.005 0.000 0.203 402 R C 0.474 176.778 176.300 0.007 0.000 1.017 402 R CA 0.360 56.467 56.100 0.011 0.000 1.010 402 R CB 0.082 30.385 30.300 0.004 0.000 0.900 402 R HN 0.224 nan 8.270 nan 0.000 0.469 403 K N 2.002 122.422 120.400 0.033 0.000 3.006 403 K HA 0.052 4.369 4.320 -0.005 0.000 0.265 403 K C 0.404 177.024 176.600 0.033 0.000 1.279 403 K CA 0.102 56.365 56.287 -0.041 0.000 1.229 403 K CB 0.611 33.139 32.500 0.046 0.000 1.555 403 K HN 0.296 nan 8.250 nan 0.000 0.300 404 Q N 0.285 120.112 119.800 0.045 0.000 2.378 404 Q HA -0.110 4.227 4.340 -0.005 0.000 0.205 404 Q C 1.554 177.632 176.000 0.129 0.000 0.954 404 Q CA 0.788 56.688 55.803 0.163 0.000 0.901 404 Q CB 0.092 28.884 28.738 0.092 0.000 0.981 404 Q HN 0.557 nan 8.270 nan 0.000 0.483 405 K N -0.619 119.739 120.400 -0.069 0.000 2.281 405 K HA -0.161 4.156 4.320 -0.005 0.000 0.203 405 K C 1.097 177.665 176.600 -0.053 0.000 1.046 405 K CA 1.292 57.518 56.287 -0.100 0.000 0.938 405 K CB -0.350 32.025 32.500 -0.209 0.000 0.737 405 K HN 0.078 nan 8.250 nan 0.000 0.458 406 Y N 0.223 120.502 120.300 -0.034 0.000 2.516 406 Y HA 0.176 4.723 4.550 -0.005 0.000 0.291 406 Y C 0.327 175.926 175.900 -0.501 0.000 1.131 406 Y CA -0.300 57.607 58.100 -0.322 0.000 1.281 406 Y CB -0.184 37.926 38.460 -0.583 0.000 1.013 406 Y HN -0.089 nan 8.280 nan 0.000 0.554 407 F N -1.865 118.200 119.950 0.191 0.000 2.579 407 F HA 0.472 4.995 4.527 -0.006 0.000 0.324 407 F C -0.903 175.023 175.800 0.210 0.000 1.058 407 F CA -1.793 56.302 58.000 0.158 0.000 0.944 407 F CB 1.546 40.603 39.000 0.094 0.000 1.245 407 F HN -0.310 nan 8.300 nan 0.000 0.477 408 Y N 1.064 121.516 120.300 0.254 0.000 2.361 408 Y HA 0.419 4.966 4.550 -0.006 0.000 0.328 408 Y C 0.055 176.037 175.900 0.136 0.000 1.044 408 Y CA -0.929 57.265 58.100 0.156 0.000 1.085 408 Y CB 1.253 39.776 38.460 0.106 0.000 1.194 408 Y HN 0.733 nan 8.280 nan 0.000 0.438 409 K N 3.063 123.162 120.400 -0.502 0.000 3.071 409 K HA -0.021 4.295 4.320 -0.005 0.000 0.262 409 K C 1.286 177.820 176.600 -0.110 0.000 0.977 409 K CA 1.765 57.819 56.287 -0.388 0.000 0.721 409 K CB -2.590 29.568 32.500 -0.570 0.000 1.293 409 K HN 2.561 nan 8.250 nan 0.000 0.475 410 G N -3.063 105.727 108.800 -0.016 0.000 2.179 410 G HA2 0.099 4.056 3.960 -0.005 0.000 0.260 410 G HA3 0.099 4.056 3.960 -0.005 0.000 0.260 410 G C 1.021 176.001 174.900 0.133 0.000 0.977 410 G CA 0.881 45.982 45.100 0.003 0.000 0.641 410 G HN 2.258 nan 8.290 nan 0.000 0.533 411 G N -0.495 108.437 108.800 0.220 0.000 2.416 411 G HA2 0.658 4.615 3.960 -0.005 0.000 0.329 411 G HA3 0.658 4.615 3.960 -0.005 0.000 0.329 411 G C -0.023 175.041 174.900 0.273 0.000 1.173 411 G CA -0.950 44.288 45.100 0.229 0.000 0.929 411 G HN 0.557 nan 8.290 nan 0.000 0.475 412 L N 1.751 123.059 121.223 0.142 0.000 2.462 412 L HA 0.078 4.415 4.340 -0.005 0.000 0.272 412 L C 0.413 177.328 176.870 0.074 0.000 1.166 412 L CA -0.445 54.358 54.840 -0.062 0.000 0.880 412 L CB 1.077 43.033 42.059 -0.171 0.000 1.142 412 L HN 0.132 nan 8.230 nan 0.000 0.473 413 V N 4.739 124.696 119.914 0.072 0.000 2.421 413 V HA 0.034 4.151 4.120 -0.005 0.000 0.271 413 V C -0.200 176.058 176.094 0.273 0.000 1.031 413 V CA 0.097 62.490 62.300 0.155 0.000 1.032 413 V CB -0.061 31.834 31.823 0.121 0.000 1.009 413 V HN 0.670 nan 8.190 nan 0.000 0.477 414 W N 5.277 126.574 121.300 -0.005 0.000 3.405 414 W HA 0.290 4.947 4.660 -0.005 0.000 0.329 414 W C -1.519 175.004 176.519 0.006 0.000 1.142 414 W CA -0.829 56.513 57.345 -0.006 0.000 1.235 414 W CB 2.046 31.501 29.460 -0.009 0.000 1.341 414 W HN 0.554 nan 8.180 nan 0.000 0.481 415 D N 3.752 123.821 120.400 -0.552 0.000 2.380 415 D HA 0.123 4.760 4.640 -0.005 0.000 0.230 415 D C 0.941 176.802 176.300 -0.732 0.000 1.154 415 D CA 0.419 54.127 54.000 -0.487 0.000 0.859 415 D CB 1.075 41.660 40.800 -0.357 0.000 1.045 415 D HN 0.471 nan 8.370 nan 0.000 0.495 416 E N 2.415 122.405 120.200 -0.350 0.000 2.338 416 E HA -0.160 4.187 4.350 -0.005 0.000 0.197 416 E C 0.898 177.429 176.600 -0.114 0.000 1.007 416 E CA 0.353 56.666 56.400 -0.145 0.000 0.849 416 E CB 0.177 29.917 29.700 0.067 0.000 0.774 416 E HN 0.391 nan 8.360 nan 0.000 0.506 417 N N 0.870 119.485 118.700 -0.141 0.000 2.467 417 N HA -0.070 4.667 4.740 -0.005 0.000 0.184 417 N C 0.147 175.587 175.510 -0.117 0.000 1.106 417 N CA 0.101 53.094 53.050 -0.095 0.000 0.892 417 N CB 0.293 38.736 38.487 -0.073 0.000 0.969 417 N HN 0.005 nan 8.380 nan 0.000 0.454 418 S N -1.492 114.083 115.700 -0.208 0.000 2.584 418 S HA 0.104 4.571 4.470 -0.005 0.000 0.270 418 S C 1.382 175.925 174.600 -0.095 0.000 1.346 418 S CA -0.407 57.679 58.200 -0.189 0.000 1.018 418 S CB 1.196 64.198 63.200 -0.330 0.000 0.899 418 S HN 0.146 nan 8.310 nan 0.000 0.542 419 S N 1.496 117.170 115.700 -0.044 0.000 2.372 419 S HA -0.166 4.301 4.470 -0.005 0.000 0.227 419 S C 1.386 176.045 174.600 0.098 0.000 1.044 419 S CA 1.825 60.038 58.200 0.020 0.000 1.050 419 S CB -0.730 62.475 63.200 0.009 0.000 0.901 419 S HN 0.830 nan 8.310 nan 0.000 0.447 420 D N 0.820 121.289 120.400 0.115 0.000 2.144 420 D HA -0.014 4.623 4.640 -0.005 0.000 0.199 420 D C 2.159 178.714 176.300 0.425 0.000 0.984 420 D CA 1.157 55.338 54.000 0.302 0.000 0.834 420 D CB -0.861 40.186 40.800 0.412 0.000 0.955 420 D HN 0.469 nan 8.370 nan 0.000 0.465 421 G N 0.432 109.336 108.800 0.172 0.000 2.422 421 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.218 421 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.218 421 G C 1.844 176.891 174.900 0.245 0.000 1.146 421 G CA 0.438 45.680 45.100 0.238 0.000 0.769 421 G HN 0.130 nan 8.290 nan 0.000 0.547 422 R N -0.793 119.794 120.500 0.145 0.000 2.092 422 R HA 0.023 4.360 4.340 -0.005 0.000 0.231 422 R C 2.127 178.518 176.300 0.152 0.000 1.119 422 R CA 0.752 56.925 56.100 0.121 0.000 0.970 422 R CB -1.037 29.311 30.300 0.080 0.000 0.864 422 R HN 0.510 nan 8.270 nan 0.000 0.440 423 Y N 0.182 120.545 120.300 0.105 0.000 2.145 423 Y HA -0.207 4.339 4.550 -0.006 0.000 0.286 423 Y C 1.900 177.863 175.900 0.106 0.000 1.145 423 Y CA 1.593 59.748 58.100 0.092 0.000 1.148 423 Y CB -0.302 38.217 38.460 0.099 0.000 0.981 423 Y HN -0.175 nan 8.280 nan 0.000 0.507 424 V N 0.713 120.715 119.914 0.146 0.000 2.358 424 V HA -0.253 3.864 4.120 -0.005 0.000 0.246 424 V C 2.531 178.634 176.094 0.015 0.000 1.047 424 V CA 2.017 64.358 62.300 0.069 0.000 1.035 424 V CB -0.607 31.346 31.823 0.216 0.000 0.658 424 V HN 0.250 nan 8.190 nan 0.000 0.452 425 K N 0.179 120.624 120.400 0.074 0.000 2.026 425 K HA -0.204 4.112 4.320 -0.005 0.000 0.208 425 K C 2.214 178.802 176.600 -0.019 0.000 1.048 425 K CA 1.823 58.139 56.287 0.047 0.000 0.929 425 K CB -0.179 32.364 32.500 0.073 0.000 0.713 425 K HN 0.491 nan 8.250 nan 0.000 0.439 426 E N 0.451 120.617 120.200 -0.058 0.000 2.152 426 E HA -0.083 4.264 4.350 -0.005 0.000 0.192 426 E C 0.959 177.465 176.600 -0.157 0.000 0.983 426 E CA 1.538 57.883 56.400 -0.092 0.000 0.818 426 E CB 0.073 29.725 29.700 -0.080 0.000 0.758 426 E HN 0.346 nan 8.360 nan 0.000 0.467 427 N N -1.918 116.617 118.700 -0.275 0.000 2.317 427 N HA 0.170 4.907 4.740 -0.005 0.000 0.199 427 N C -0.942 174.488 175.510 -0.133 0.000 1.145 427 N CA 0.046 52.903 53.050 -0.321 0.000 0.882 427 N CB 0.853 38.886 38.487 -0.757 0.000 1.113 427 N HN 0.011 nan 8.380 nan 0.000 0.486 428 C N 2.295 121.546 119.300 -0.082 0.000 2.319 428 C HA 0.605 5.062 4.460 -0.005 0.000 0.335 428 C C 0.036 175.068 174.990 0.071 0.000 1.274 428 C CA -1.014 58.046 59.018 0.070 0.000 1.806 428 C CB -0.192 27.580 27.740 0.054 0.000 2.329 428 C HN 0.370 nan 8.230 nan 0.000 0.524 429 K N 1.820 122.295 120.400 0.125 0.000 2.495 429 K HA 0.675 4.992 4.320 -0.005 0.000 0.268 429 K C -3.400 173.240 176.600 0.066 0.000 1.008 429 K CA -1.797 54.488 56.287 -0.004 0.000 0.882 429 K CB 0.610 33.001 32.500 -0.182 0.000 1.443 429 K HN 0.113 nan 8.250 nan 0.000 0.447 430 P HA -0.056 nan 4.420 nan 0.000 0.265 430 P C 0.627 178.018 177.300 0.152 0.000 1.193 430 P CA -0.359 62.793 63.100 0.086 0.000 0.765 430 P CB 0.386 32.115 31.700 0.047 0.000 0.823 431 L N 4.619 125.991 121.223 0.247 0.000 2.034 431 L HA -0.306 4.031 4.340 -0.005 0.000 0.217 431 L C 2.265 179.441 176.870 0.510 0.000 1.077 431 L CA 2.184 57.275 54.840 0.418 0.000 0.769 431 L CB -0.929 41.270 42.059 0.234 0.000 0.890 431 L HN 0.105 nan 8.230 nan 0.000 0.435 432 K N -0.589 119.967 120.400 0.260 0.000 2.152 432 K HA -0.105 4.212 4.320 -0.005 0.000 0.206 432 K C 2.379 178.948 176.600 -0.052 0.000 1.048 432 K CA 1.134 57.469 56.287 0.081 0.000 0.933 432 K CB -1.040 31.471 32.500 0.018 0.000 0.721 432 K HN 0.891 nan 8.250 nan 0.000 0.447 433 S N -0.464 115.215 115.700 -0.035 0.000 2.507 433 S HA -0.113 4.353 4.470 -0.005 0.000 0.235 433 S C 1.588 176.092 174.600 -0.161 0.000 0.988 433 S CA 0.928 59.040 58.200 -0.148 0.000 0.944 433 S CB -0.553 62.516 63.200 -0.219 0.000 0.762 433 S HN 0.576 nan 8.310 nan 0.000 0.526 434 Y N 1.463 121.883 120.300 0.199 0.000 2.529 434 Y HA 0.381 4.928 4.550 -0.005 0.000 0.290 434 Y C 1.148 177.181 175.900 0.222 0.000 1.177 434 Y CA -0.314 57.983 58.100 0.327 0.000 1.305 434 Y CB -0.624 38.228 38.460 0.654 0.000 1.047 434 Y HN 0.261 nan 8.280 nan 0.000 0.522 435 M N 0.874 120.417 119.600 -0.095 0.000 2.303 435 M HA -0.050 4.427 4.480 -0.005 0.000 0.350 435 M C 0.899 177.211 176.300 0.021 0.000 1.518 435 M CA 0.465 55.602 55.300 -0.271 0.000 1.070 435 M CB 0.710 32.954 32.600 -0.593 0.000 1.910 435 M HN 0.326 nan 8.290 nan 0.000 0.458 436 L N 1.169 122.505 121.223 0.189 0.000 2.068 436 L HA -0.103 4.234 4.340 -0.005 0.000 0.204 436 L C 1.158 177.957 176.870 -0.118 0.000 1.076 436 L CA 0.944 55.799 54.840 0.025 0.000 0.753 436 L CB -0.276 41.766 42.059 -0.029 0.000 0.910 436 L HN 0.587 nan 8.230 nan 0.000 0.439 437 Q N -1.556 118.047 119.800 -0.328 0.000 2.378 437 Q HA 0.140 4.476 4.340 -0.005 0.000 0.276 437 Q C -0.313 175.455 176.000 -0.387 0.000 1.083 437 Q CA -0.599 54.906 55.803 -0.497 0.000 0.856 437 Q CB 2.113 30.367 28.738 -0.807 0.000 1.383 437 Q HN 0.109 nan 8.270 nan 0.000 0.458 438 D N -0.603 119.658 120.400 -0.231 0.000 2.398 438 D HA 0.162 4.798 4.640 -0.005 0.000 0.210 438 D C -0.125 176.151 176.300 -0.040 0.000 1.094 438 D CA 0.125 54.058 54.000 -0.111 0.000 0.839 438 D CB 0.382 41.134 40.800 -0.081 0.000 0.963 438 D HN 0.414 nan 8.370 nan 0.000 0.506 439 S N 0.508 116.193 115.700 -0.026 0.000 2.576 439 S HA -0.012 4.454 4.470 -0.005 0.000 0.272 439 S C 1.533 176.213 174.600 0.133 0.000 1.352 439 S CA -0.492 57.754 58.200 0.076 0.000 1.021 439 S CB 1.128 64.414 63.200 0.143 0.000 0.887 439 S HN 0.244 nan 8.310 nan 0.000 0.542 440 L N 2.451 123.740 121.223 0.109 0.000 2.013 440 L HA -0.236 4.101 4.340 -0.005 0.000 0.212 440 L C 2.637 179.603 176.870 0.160 0.000 1.073 440 L CA 2.537 57.442 54.840 0.109 0.000 0.753 440 L CB -1.007 41.100 42.059 0.081 0.000 0.890 440 L HN 0.873 nan 8.230 nan 0.000 0.432 441 E N -2.166 118.150 120.200 0.194 0.000 2.153 441 E HA -0.276 4.070 4.350 -0.005 0.000 0.194 441 E C 2.093 178.829 176.600 0.227 0.000 0.988 441 E CA 1.537 58.076 56.400 0.232 0.000 0.811 441 E CB -1.417 28.390 29.700 0.178 0.000 0.746 441 E HN 0.794 nan 8.360 nan 0.000 0.466 442 H N -0.118 119.042 119.070 0.150 0.000 2.363 442 H HA 0.085 4.638 4.556 -0.005 0.000 0.301 442 H C 2.454 177.815 175.328 0.055 0.000 1.074 442 H CA 1.659 57.771 56.048 0.107 0.000 1.354 442 H CB -0.004 29.816 29.762 0.096 0.000 1.397 442 H HN 0.242 nan 8.280 nan 0.000 0.516 443 V N 1.319 121.330 119.914 0.162 0.000 2.407 443 V HA -0.251 3.865 4.120 -0.005 0.000 0.248 443 V C 2.306 178.466 176.094 0.110 0.000 1.055 443 V CA 1.653 64.010 62.300 0.094 0.000 1.049 443 V CB -0.417 31.448 31.823 0.069 0.000 0.662 443 V HN 0.417 nan 8.190 nan 0.000 0.455 444 Q N -0.818 119.056 119.800 0.123 0.000 2.083 444 Q HA -0.157 4.180 4.340 -0.005 0.000 0.198 444 Q C 2.271 178.198 176.000 -0.122 0.000 0.969 444 Q CA 1.432 57.332 55.803 0.162 0.000 0.838 444 Q CB -0.314 28.604 28.738 0.301 0.000 0.900 444 Q HN 0.525 nan 8.270 nan 0.000 0.436 445 L N -0.002 120.946 121.223 -0.458 0.000 2.013 445 L HA -0.186 4.150 4.340 -0.005 0.000 0.212 445 L C 1.780 178.260 176.870 -0.649 0.000 1.073 445 L CA 1.835 56.021 54.840 -1.089 0.000 0.753 445 L CB -0.483 40.949 42.059 -1.045 0.000 0.890 445 L HN 0.095 nan 8.230 nan 0.000 0.432 446 F N -0.076 119.617 119.950 -0.428 0.000 2.259 446 F HA -0.111 4.413 4.527 -0.005 0.000 0.298 446 F C 2.323 178.008 175.800 -0.191 0.000 1.088 446 F CA 1.509 59.345 58.000 -0.273 0.000 1.358 446 F CB -0.698 38.207 39.000 -0.158 0.000 1.040 446 F HN 0.304 nan 8.300 nan 0.000 0.505 447 D N 0.038 120.447 120.400 0.016 0.000 2.117 447 D HA -0.195 4.442 4.640 -0.005 0.000 0.197 447 D C 2.167 178.404 176.300 -0.104 0.000 0.987 447 D CA 0.962 54.981 54.000 0.032 0.000 0.829 447 D CB -0.095 40.807 40.800 0.170 0.000 0.961 447 D HN 0.135 nan 8.370 nan 0.000 0.460 448 L N -0.033 120.962 121.223 -0.380 0.000 2.056 448 L HA 0.004 4.341 4.340 -0.005 0.000 0.207 448 L C 2.195 178.830 176.870 -0.392 0.000 1.078 448 L CA 1.552 56.040 54.840 -0.587 0.000 0.749 448 L CB -0.559 40.923 42.059 -0.961 0.000 0.901 448 L HN 0.189 nan 8.230 nan 0.000 0.433 449 M N -0.475 118.860 119.600 -0.441 0.000 2.117 449 M HA -0.175 4.302 4.480 -0.005 0.000 0.262 449 M C 2.270 178.385 176.300 -0.309 0.000 1.065 449 M CA 1.780 56.830 55.300 -0.418 0.000 1.114 449 M CB -0.552 31.706 32.600 -0.570 0.000 1.361 449 M HN 0.321 nan 8.290 nan 0.000 0.408 450 R N 1.318 121.688 120.500 -0.216 0.000 2.148 450 R HA -0.092 4.245 4.340 -0.005 0.000 0.227 450 R C 1.652 177.891 176.300 -0.100 0.000 1.103 450 R CA 1.462 57.483 56.100 -0.132 0.000 0.983 450 R CB -0.585 29.696 30.300 -0.032 0.000 0.874 450 R HN 0.403 nan 8.270 nan 0.000 0.451 451 R N 0.105 120.551 120.500 -0.090 0.000 2.119 451 R HA 0.093 4.429 4.340 -0.005 0.000 0.222 451 R C 2.379 178.648 176.300 -0.051 0.000 1.088 451 R CA 1.287 57.365 56.100 -0.036 0.000 0.984 451 R CB -0.349 29.951 30.300 -0.000 0.000 0.884 451 R HN 0.294 nan 8.270 nan 0.000 0.447 452 M N 0.612 120.138 119.600 -0.123 0.000 2.319 452 M HA -0.037 4.440 4.480 -0.005 0.000 0.265 452 M C 1.180 177.374 176.300 -0.176 0.000 1.068 452 M CA 1.272 56.498 55.300 -0.122 0.000 1.118 452 M CB 0.096 32.587 32.600 -0.182 0.000 1.395 452 M HN 0.008 nan 8.290 nan 0.000 0.435 453 L N 0.159 121.199 121.223 -0.306 0.000 2.984 453 L HA 0.191 4.527 4.340 -0.005 0.000 0.246 453 L C 0.276 177.047 176.870 -0.166 0.000 1.268 453 L CA -0.550 53.965 54.840 -0.542 0.000 1.054 453 L CB -0.365 41.223 42.059 -0.785 0.000 1.393 453 L HN 0.036 nan 8.230 nan 0.000 0.532 454 E N 0.150 120.364 120.200 0.023 0.000 2.415 454 E HA -0.040 4.307 4.350 -0.005 0.000 0.263 454 E C 0.730 177.462 176.600 0.219 0.000 0.995 454 E CA 0.213 56.682 56.400 0.115 0.000 0.915 454 E CB 0.467 30.242 29.700 0.125 0.000 0.951 454 E HN 0.149 nan 8.360 nan 0.000 0.449 455 F N 1.677 121.760 119.950 0.221 0.000 2.095 455 F HA -0.121 4.403 4.527 -0.005 0.000 0.298 455 F C 1.267 177.083 175.800 0.026 0.000 1.104 455 F CA 1.709 59.773 58.000 0.107 0.000 1.232 455 F CB -0.138 38.873 39.000 0.019 0.000 0.987 455 F HN 0.472 nan 8.300 nan 0.000 0.475 456 D N 1.264 121.813 120.400 0.248 0.000 2.336 456 D HA 0.074 4.711 4.640 -0.005 0.000 0.249 456 D C -1.644 174.739 176.300 0.138 0.000 1.213 456 D CA -2.445 51.657 54.000 0.169 0.000 0.870 456 D CB 1.096 42.026 40.800 0.218 0.000 1.076 456 D HN -0.028 nan 8.370 nan 0.000 0.483 457 P HA -0.143 nan 4.420 nan 0.000 0.219 457 P C 0.933 178.284 177.300 0.085 0.000 1.146 457 P CA 0.760 63.915 63.100 0.092 0.000 0.808 457 P CB 0.240 31.981 31.700 0.068 0.000 0.779 458 A N -0.169 122.700 122.820 0.081 0.000 2.014 458 A HA -0.141 4.176 4.320 -0.005 0.000 0.218 458 A C 2.172 179.798 177.584 0.070 0.000 1.163 458 A CA 1.227 53.303 52.037 0.065 0.000 0.652 458 A CB -0.890 18.144 19.000 0.055 0.000 0.808 458 A HN 0.233 nan 8.150 nan 0.000 0.449 459 Q N -1.331 118.524 119.800 0.092 0.000 2.378 459 Q HA 0.136 4.473 4.340 -0.005 0.000 0.216 459 Q C 0.927 176.984 176.000 0.094 0.000 0.892 459 Q CA -0.373 55.484 55.803 0.089 0.000 0.931 459 Q CB 0.354 29.154 28.738 0.103 0.000 1.086 459 Q HN 0.563 nan 8.270 nan 0.000 0.528 460 R N 1.647 122.211 120.500 0.106 0.000 2.640 460 R HA 0.074 4.411 4.340 -0.005 0.000 0.270 460 R C -0.110 176.244 176.300 0.090 0.000 1.024 460 R CA -0.047 56.117 56.100 0.107 0.000 1.085 460 R CB 0.299 30.680 30.300 0.136 0.000 0.963 460 R HN 0.149 nan 8.270 nan 0.000 0.426 461 I N 3.304 123.922 120.570 0.079 0.000 2.815 461 I HA -0.076 4.091 4.170 -0.005 0.000 0.291 461 I C 0.582 176.751 176.117 0.087 0.000 1.209 461 I CA 0.536 61.883 61.300 0.078 0.000 1.431 461 I CB 0.799 38.839 38.000 0.066 0.000 1.351 461 I HN 0.820 nan 8.210 nan 0.000 0.585 462 T N 4.733 119.341 114.554 0.090 0.000 2.874 462 T HA 0.281 4.628 4.350 -0.005 0.000 0.281 462 T C 1.178 175.936 174.700 0.098 0.000 0.994 462 T CA -0.754 61.409 62.100 0.105 0.000 1.015 462 T CB 1.253 70.179 68.868 0.097 0.000 1.028 462 T HN 0.596 nan 8.240 nan 0.000 0.523 463 L N 0.893 122.181 121.223 0.108 0.000 2.217 463 L HA 0.066 4.403 4.340 -0.005 0.000 0.211 463 L C 3.124 179.991 176.870 -0.004 0.000 1.107 463 L CA 1.123 55.984 54.840 0.036 0.000 0.783 463 L CB -0.972 41.069 42.059 -0.029 0.000 0.919 463 L HN 0.943 nan 8.230 nan 0.000 0.442 464 A N 0.384 123.218 122.820 0.024 0.000 1.902 464 A HA -0.213 4.103 4.320 -0.005 0.000 0.217 464 A C 2.159 179.766 177.584 0.038 0.000 1.181 464 A CA 1.614 53.657 52.037 0.011 0.000 0.623 464 A CB -0.322 18.700 19.000 0.037 0.000 0.818 464 A HN 0.436 nan 8.150 nan 0.000 0.443 465 E N -0.299 119.941 120.200 0.068 0.000 2.072 465 E HA -0.024 4.323 4.350 -0.005 0.000 0.190 465 E C 2.276 178.962 176.600 0.143 0.000 0.982 465 E CA 0.808 57.266 56.400 0.096 0.000 0.803 465 E CB -0.276 29.480 29.700 0.094 0.000 0.755 465 E HN 0.604 nan 8.360 nan 0.000 0.453 466 A N 1.098 124.000 122.820 0.136 0.000 1.972 466 A HA -0.146 4.171 4.320 -0.005 0.000 0.219 466 A C 2.130 179.928 177.584 0.357 0.000 1.169 466 A CA 1.007 53.166 52.037 0.204 0.000 0.635 466 A CB -0.535 18.549 19.000 0.141 0.000 0.810 466 A HN 0.142 nan 8.150 nan 0.000 0.446 467 L N -0.701 120.631 121.223 0.182 0.000 2.291 467 L HA -0.008 4.329 4.340 -0.005 0.000 0.214 467 L C 0.861 177.877 176.870 0.243 0.000 1.120 467 L CA 0.395 55.293 54.840 0.097 0.000 0.799 467 L CB -0.266 41.671 42.059 -0.204 0.000 0.925 467 L HN 0.305 nan 8.230 nan 0.000 0.446 468 L N 0.024 121.377 121.223 0.217 0.000 2.955 468 L HA 0.122 4.458 4.340 -0.005 0.000 0.238 468 L C 0.138 177.154 176.870 0.243 0.000 1.359 468 L CA -0.094 54.864 54.840 0.196 0.000 1.214 468 L CB -0.821 41.312 42.059 0.122 0.000 1.600 468 L HN 0.190 nan 8.230 nan 0.000 0.442 469 H N 0.928 120.161 119.070 0.272 0.000 2.495 469 H HA 0.255 4.808 4.556 -0.006 0.000 0.348 469 H C -1.856 173.591 175.328 0.198 0.000 1.113 469 H CA -1.729 54.448 56.048 0.214 0.000 1.195 469 H CB 2.665 32.550 29.762 0.206 0.000 1.521 469 H HN -0.077 nan 8.280 nan 0.000 0.509 470 P HA -0.192 nan 4.420 nan 0.000 0.219 470 P C 1.391 178.773 177.300 0.137 0.000 1.144 470 P CA 0.793 63.881 63.100 -0.020 0.000 0.806 470 P CB -0.191 31.431 31.700 -0.131 0.000 0.771 471 F N -0.330 119.719 119.950 0.165 0.000 2.202 471 F HA -0.160 4.365 4.527 -0.005 0.000 0.301 471 F C 1.595 177.288 175.800 -0.178 0.000 1.082 471 F CA 1.282 59.251 58.000 -0.052 0.000 1.313 471 F CB -0.802 38.048 39.000 -0.250 0.000 1.024 471 F HN -0.197 nan 8.300 nan 0.000 0.495 472 F N 0.116 120.051 119.950 -0.025 0.000 2.811 472 F HA 0.227 4.753 4.527 -0.003 0.000 0.301 472 F C 2.319 178.023 175.800 -0.160 0.000 1.151 472 F CA 0.445 58.341 58.000 -0.174 0.000 1.412 472 F CB -1.377 37.634 39.000 0.018 0.000 1.113 472 F HN 0.060 nan 8.300 nan 0.000 0.579 473 A N 0.343 123.179 122.820 0.027 0.000 1.978 473 A HA -0.107 4.210 4.320 -0.005 0.000 0.220 473 A C 2.555 180.103 177.584 -0.060 0.000 1.170 473 A CA 1.697 53.731 52.037 -0.004 0.000 0.636 473 A CB -1.353 17.651 19.000 0.006 0.000 0.810 473 A HN 0.386 nan 8.150 nan 0.000 0.448 474 G N -0.873 107.851 108.800 -0.127 0.000 2.776 474 G HA2 0.244 4.201 3.960 -0.005 0.000 0.209 474 G HA3 0.244 4.201 3.960 -0.005 0.000 0.209 474 G C 0.569 175.387 174.900 -0.136 0.000 1.145 474 G CA -0.248 44.771 45.100 -0.135 0.000 0.791 474 G HN 0.431 nan 8.290 nan 0.000 0.530 475 L N 1.888 123.026 121.223 -0.141 0.000 2.456 475 L HA 0.186 4.523 4.340 -0.005 0.000 0.272 475 L C 1.569 178.353 176.870 -0.143 0.000 1.189 475 L CA -0.429 54.315 54.840 -0.159 0.000 0.846 475 L CB 0.575 42.495 42.059 -0.232 0.000 1.111 475 L HN 0.164 nan 8.230 nan 0.000 0.475 476 T N 0.067 114.529 114.554 -0.153 0.000 2.795 476 T HA 0.121 4.468 4.350 -0.005 0.000 0.314 476 T C -1.406 173.207 174.700 -0.145 0.000 1.069 476 T CA -1.136 60.885 62.100 -0.132 0.000 1.071 476 T CB 0.913 69.700 68.868 -0.136 0.000 0.988 476 T HN 0.533 nan 8.240 nan 0.000 0.543 477 P HA 0.143 nan 4.420 nan 0.000 0.227 477 P C 1.521 178.766 177.300 -0.091 0.000 1.161 477 P CA 1.330 64.374 63.100 -0.092 0.000 0.788 477 P CB -0.291 31.372 31.700 -0.061 0.000 0.822 478 E N 1.490 121.632 120.200 -0.097 0.000 2.077 478 E HA -0.158 4.189 4.350 -0.005 0.000 0.193 478 E C 1.177 177.700 176.600 -0.128 0.000 0.989 478 E CA 0.891 57.235 56.400 -0.094 0.000 0.800 478 E CB -1.090 28.555 29.700 -0.091 0.000 0.746 478 E HN 0.468 nan 8.360 nan 0.000 0.452 479 E N 0.000 120.064 120.200 -0.227 0.000 2.725 479 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 479 E CA 0.000 56.175 56.400 -0.375 0.000 0.976 479 E CB 0.000 29.391 29.700 -0.514 0.000 0.812 479 E HN 0.000 nan 8.360 nan 0.000 0.440