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 2eui_1_A DATA FIRST_RESID 2 DATA SEQUENCE RIVQATLEHL DLLAPLFVKY REFYGXLSYP ESSRKFLEKR LRRKESVIYL DATA SEQUENCE ALADEEDRLL GFCQLYPSFS SLSLKRVWIL NDIYVAEEAR RQLVADHLLQ DATA SEQUENCE HAKQXARETH AVRXRVSTSV DNEVAQKVYE SIGFREDQEF KNYTLPISDE DATA SEQUENCE LS 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.220 176.300 -0.133 0.000 0.893 2 R CA 0.000 56.024 56.100 -0.127 0.000 0.921 2 R CB 0.000 30.255 30.300 -0.076 0.000 0.687 3 I N 4.075 124.544 120.570 -0.170 0.000 2.441 3 I HA 0.587 4.757 4.170 0.000 0.000 0.295 3 I C -0.268 175.725 176.117 -0.206 0.000 0.994 3 I CA -0.963 60.185 61.300 -0.253 0.000 1.144 3 I CB 1.655 39.320 38.000 -0.558 0.000 1.314 3 I HN 0.371 nan 8.210 nan 0.000 0.445 4 V N 4.917 124.746 119.914 -0.141 0.000 2.888 4 V HA 0.296 4.416 4.120 0.000 0.000 0.309 4 V C -0.261 175.795 176.094 -0.063 0.000 1.114 4 V CA -0.781 61.471 62.300 -0.080 0.000 0.940 4 V CB 2.628 34.414 31.823 -0.061 0.000 1.021 4 V HN 0.816 nan 8.190 nan 0.000 0.426 5 Q N 2.825 122.610 119.800 -0.025 0.000 2.296 5 Q HA 0.627 4.968 4.340 0.000 0.000 0.262 5 Q C 0.101 175.947 176.000 -0.256 0.000 0.981 5 Q CA -0.155 55.600 55.803 -0.080 0.000 0.905 5 Q CB 1.307 30.032 28.738 -0.023 0.000 1.186 5 Q HN 0.991 nan 8.270 nan 0.000 0.399 6 A N 3.735 126.363 122.820 -0.319 0.000 2.511 6 A HA 0.397 4.717 4.320 0.000 0.000 0.242 6 A C 0.146 177.643 177.584 -0.144 0.000 1.069 6 A CA 0.429 52.226 52.037 -0.399 0.000 0.763 6 A CB 0.163 19.009 19.000 -0.257 0.000 1.001 6 A HN 0.864 nan 8.150 nan 0.000 0.498 7 T N -0.421 114.194 114.554 0.101 0.000 2.831 7 T HA 0.459 4.809 4.350 0.000 0.000 0.287 7 T C 0.789 175.575 174.700 0.143 0.000 1.070 7 T CA -0.503 61.674 62.100 0.128 0.000 1.010 7 T CB 0.401 69.361 68.868 0.154 0.000 1.264 7 T HN 0.385 nan 8.240 nan 0.000 0.532 8 L N 1.019 122.272 121.223 0.051 0.000 2.189 8 L HA -0.030 4.311 4.340 0.000 0.000 0.214 8 L C 2.523 179.393 176.870 0.001 0.000 1.097 8 L CA 1.872 56.718 54.840 0.011 0.000 0.764 8 L CB -1.126 40.927 42.059 -0.010 0.000 0.900 8 L HN 0.832 nan 8.230 nan 0.000 0.436 9 E N -1.489 118.699 120.200 -0.021 0.000 2.085 9 E HA -0.260 4.090 4.350 0.000 0.000 0.194 9 E C 1.779 178.250 176.600 -0.215 0.000 0.994 9 E CA 1.717 58.021 56.400 -0.160 0.000 0.801 9 E CB -0.290 29.224 29.700 -0.310 0.000 0.743 9 E HN 0.671 nan 8.360 nan 0.000 0.453 10 H N -0.094 118.955 119.070 -0.035 0.000 2.555 10 H HA 0.011 4.568 4.556 0.001 0.000 0.269 10 H C 1.637 176.935 175.328 -0.051 0.000 0.988 10 H CA 0.178 56.203 56.048 -0.037 0.000 1.178 10 H CB -0.005 29.733 29.762 -0.040 0.000 1.373 10 H HN 0.032 nan 8.280 nan 0.000 0.588 11 L N 1.091 122.336 121.223 0.036 0.000 2.010 11 L HA -0.272 4.068 4.340 0.000 0.000 0.219 11 L C 1.433 178.299 176.870 -0.006 0.000 1.077 11 L CA 1.973 56.806 54.840 -0.012 0.000 0.773 11 L CB -0.454 41.589 42.059 -0.026 0.000 0.892 11 L HN 0.257 nan 8.230 nan 0.000 0.436 12 D N -1.085 119.315 120.400 -0.001 0.000 2.219 12 D HA -0.150 4.491 4.640 0.000 0.000 0.205 12 D C 2.148 178.461 176.300 0.022 0.000 0.970 12 D CA 1.258 55.263 54.000 0.009 0.000 0.851 12 D CB 0.010 40.811 40.800 0.002 0.000 0.943 12 D HN 0.348 nan 8.370 nan 0.000 0.488 13 L N 0.360 121.600 121.223 0.028 0.000 2.131 13 L HA -0.008 4.332 4.340 0.000 0.000 0.206 13 L C 1.869 178.768 176.870 0.047 0.000 1.087 13 L CA 1.091 55.959 54.840 0.047 0.000 0.767 13 L CB -0.231 41.870 42.059 0.069 0.000 0.917 13 L HN -0.040 nan 8.230 nan 0.000 0.441 14 L N -0.831 120.403 121.223 0.018 0.000 2.354 14 L HA 0.308 4.648 4.340 0.000 0.000 0.212 14 L C 2.376 179.219 176.870 -0.045 0.000 1.091 14 L CA 1.440 56.249 54.840 -0.052 0.000 0.828 14 L CB -0.724 41.248 42.059 -0.145 0.000 0.973 14 L HN 0.171 nan 8.230 nan 0.000 0.461 15 A N 1.521 124.339 122.820 -0.002 0.000 1.873 15 A HA -0.140 4.180 4.320 0.000 0.000 0.218 15 A C 0.030 177.695 177.584 0.135 0.000 1.193 15 A CA 2.195 54.272 52.037 0.066 0.000 0.629 15 A CB -2.256 16.779 19.000 0.059 0.000 0.826 15 A HN 0.503 nan 8.150 nan 0.000 0.447 16 P HA -0.131 nan 4.420 nan 0.000 0.217 16 P C 1.560 178.948 177.300 0.147 0.000 1.150 16 P CA 1.081 64.249 63.100 0.114 0.000 0.832 16 P CB -0.133 31.621 31.700 0.089 0.000 0.787 17 L N -1.546 119.774 121.223 0.162 0.000 2.217 17 L HA 0.029 4.370 4.340 0.000 0.000 0.211 17 L C 2.363 179.414 176.870 0.302 0.000 1.107 17 L CA 1.227 56.221 54.840 0.257 0.000 0.783 17 L CB -1.446 40.795 42.059 0.303 0.000 0.919 17 L HN -0.216 nan 8.230 nan 0.000 0.442 18 F N -1.187 118.746 119.950 -0.027 0.000 2.234 18 F HA -0.127 4.400 4.527 0.000 0.000 0.299 18 F C 2.086 177.981 175.800 0.159 0.000 1.087 18 F CA 1.415 59.402 58.000 -0.021 0.000 1.340 18 F CB -0.354 38.574 39.000 -0.120 0.000 1.031 18 F HN -0.090 nan 8.300 nan 0.000 0.500 19 V N 0.838 120.824 119.914 0.119 0.000 2.270 19 V HA -0.279 3.841 4.120 0.000 0.000 0.245 19 V C 2.534 178.605 176.094 -0.037 0.000 1.043 19 V CA 1.863 64.168 62.300 0.009 0.000 1.014 19 V CB -0.650 31.215 31.823 0.071 0.000 0.645 19 V HN 0.169 nan 8.190 nan 0.000 0.447 20 K N -0.314 120.104 120.400 0.030 0.000 2.059 20 K HA -0.277 4.043 4.320 0.000 0.000 0.212 20 K C 2.133 178.627 176.600 -0.177 0.000 1.050 20 K CA 2.350 58.648 56.287 0.018 0.000 0.927 20 K CB -0.806 31.794 32.500 0.167 0.000 0.714 20 K HN 0.629 nan 8.250 nan 0.000 0.447 21 Y N 2.147 122.116 120.300 -0.551 0.000 2.097 21 Y HA -0.241 4.309 4.550 0.000 0.000 0.282 21 Y C 2.298 178.074 175.900 -0.206 0.000 1.152 21 Y CA 1.700 59.324 58.100 -0.793 0.000 1.136 21 Y CB -0.303 37.878 38.460 -0.466 0.000 0.975 21 Y HN -0.022 nan 8.280 nan 0.000 0.498 22 R N 0.215 120.446 120.500 -0.449 0.000 2.096 22 R HA -0.137 4.203 4.340 0.000 0.000 0.235 22 R C 2.197 178.341 176.300 -0.259 0.000 1.127 22 R CA 1.745 57.578 56.100 -0.445 0.000 0.968 22 R CB -0.321 29.761 30.300 -0.363 0.000 0.861 22 R HN 0.539 nan 8.270 nan 0.000 0.440 23 E N 0.096 120.183 120.200 -0.187 0.000 2.072 23 E HA -0.186 4.164 4.350 0.000 0.000 0.191 23 E C 1.653 178.172 176.600 -0.135 0.000 0.985 23 E CA 0.916 57.236 56.400 -0.134 0.000 0.801 23 E CB -0.176 29.476 29.700 -0.080 0.000 0.750 23 E HN 0.224 nan 8.360 nan 0.000 0.452 24 F N 0.161 119.933 119.950 -0.297 0.000 2.307 24 F HA -0.197 4.330 4.527 0.000 0.000 0.301 24 F C 1.029 176.517 175.800 -0.519 0.000 1.076 24 F CA 1.145 58.921 58.000 -0.374 0.000 1.383 24 F CB 0.135 38.894 39.000 -0.402 0.000 1.055 24 F HN -0.014 nan 8.300 nan 0.000 0.526 25 Y N 0.520 120.693 120.300 -0.212 0.000 2.607 25 Y HA 0.454 5.004 4.550 0.000 0.000 0.266 25 Y C 0.957 176.718 175.900 -0.231 0.000 1.178 25 Y CA -0.019 57.931 58.100 -0.250 0.000 1.226 25 Y CB 0.072 38.374 38.460 -0.263 0.000 1.144 25 Y HN 0.148 nan 8.280 nan 0.000 0.528 29 S N 0.926 116.400 115.700 -0.375 0.000 2.419 29 S HA -0.121 4.349 4.470 0.000 0.000 0.233 29 S C 0.570 175.127 174.600 -0.071 0.000 1.016 29 S CA 0.705 58.787 58.200 -0.196 0.000 0.974 29 S CB -0.630 62.505 63.200 -0.108 0.000 0.786 29 S HN 0.504 nan 8.310 nan 0.000 0.492 30 Y N 2.208 122.508 120.300 0.001 0.000 3.027 30 Y HA -0.116 4.435 4.550 0.000 0.000 0.213 30 Y C -1.529 174.400 175.900 0.048 0.000 1.196 30 Y CA -0.315 57.798 58.100 0.021 0.000 0.780 30 Y CB -2.412 36.059 38.460 0.018 0.000 1.183 30 Y HN 0.296 nan 8.280 nan 0.000 0.395 31 P HA -0.197 nan 4.420 nan 0.000 0.215 31 P C 1.378 178.769 177.300 0.151 0.000 1.157 31 P CA 2.183 65.366 63.100 0.139 0.000 0.874 31 P CB 0.283 32.040 31.700 0.096 0.000 0.790 32 E N -0.995 119.288 120.200 0.138 0.000 2.072 32 E HA -0.068 4.283 4.350 0.000 0.000 0.190 32 E C 2.088 178.763 176.600 0.125 0.000 0.982 32 E CA 1.059 57.526 56.400 0.113 0.000 0.803 32 E CB -0.364 29.386 29.700 0.083 0.000 0.755 32 E HN 0.140 nan 8.360 nan 0.000 0.453 33 S N 0.481 116.260 115.700 0.132 0.000 2.419 33 S HA -0.098 4.372 4.470 0.000 0.000 0.233 33 S C 2.075 176.807 174.600 0.221 0.000 1.016 33 S CA 0.787 59.058 58.200 0.117 0.000 0.974 33 S CB -0.041 63.161 63.200 0.002 0.000 0.786 33 S HN 0.114 nan 8.310 nan 0.000 0.492 34 S N 1.023 116.885 115.700 0.271 0.000 2.371 34 S HA -0.006 4.464 4.470 0.000 0.000 0.224 34 S C 1.895 176.715 174.600 0.367 0.000 1.029 34 S CA 0.693 59.146 58.200 0.422 0.000 0.978 34 S CB -0.158 63.289 63.200 0.412 0.000 0.833 34 S HN 0.455 nan 8.310 nan 0.000 0.466 35 R N 1.154 121.789 120.500 0.225 0.000 2.115 35 R HA -0.039 4.302 4.340 0.000 0.000 0.230 35 R C 2.154 178.506 176.300 0.087 0.000 1.111 35 R CA 1.203 57.377 56.100 0.123 0.000 0.976 35 R CB -0.086 30.268 30.300 0.091 0.000 0.870 35 R HN 0.033 nan 8.270 nan 0.000 0.445 36 K N 0.255 120.726 120.400 0.117 0.000 2.097 36 K HA -0.140 4.180 4.320 0.000 0.000 0.205 36 K C 1.645 178.299 176.600 0.090 0.000 1.050 36 K CA 1.333 57.670 56.287 0.083 0.000 0.938 36 K CB -0.644 31.906 32.500 0.084 0.000 0.718 36 K HN 0.161 nan 8.250 nan 0.000 0.442 37 F N 0.962 120.930 119.950 0.030 0.000 2.069 37 F HA -0.118 4.409 4.527 0.000 0.000 0.298 37 F C 1.595 177.363 175.800 -0.053 0.000 1.113 37 F CA 1.590 59.607 58.000 0.028 0.000 1.214 37 F CB -0.273 38.808 39.000 0.134 0.000 0.978 37 F HN -0.021 nan 8.300 nan 0.000 0.474 38 L N -0.123 121.022 121.223 -0.130 0.000 2.191 38 L HA -0.191 4.150 4.340 0.000 0.000 0.212 38 L C 2.481 179.202 176.870 -0.248 0.000 1.103 38 L CA 1.476 56.118 54.840 -0.329 0.000 0.769 38 L CB -0.757 41.076 42.059 -0.377 0.000 0.908 38 L HN 0.280 nan 8.230 nan 0.000 0.438 39 E N 0.576 120.683 120.200 -0.155 0.000 2.028 39 E HA -0.220 4.130 4.350 0.000 0.000 0.191 39 E C 2.161 178.677 176.600 -0.141 0.000 0.988 39 E CA 1.121 57.453 56.400 -0.114 0.000 0.799 39 E CB 0.146 29.810 29.700 -0.061 0.000 0.755 39 E HN 0.386 nan 8.360 nan 0.000 0.447 40 K N 0.183 120.482 120.400 -0.169 0.000 2.074 40 K HA -0.209 4.111 4.320 0.000 0.000 0.209 40 K C 2.290 178.766 176.600 -0.208 0.000 1.048 40 K CA 1.215 57.397 56.287 -0.175 0.000 0.926 40 K CB -0.111 32.273 32.500 -0.193 0.000 0.713 40 K HN -0.104 nan 8.250 nan 0.000 0.444 41 R N 1.006 121.320 120.500 -0.311 0.000 2.066 41 R HA 0.022 4.362 4.340 0.000 0.000 0.232 41 R C 2.187 178.397 176.300 -0.150 0.000 1.131 41 R CA 1.113 57.060 56.100 -0.256 0.000 0.955 41 R CB -0.674 29.422 30.300 -0.340 0.000 0.851 41 R HN 0.143 nan 8.270 nan 0.000 0.432 42 L N -0.310 120.821 121.223 -0.153 0.000 1.976 42 L HA -0.128 4.212 4.340 0.000 0.000 0.209 42 L C 2.651 179.478 176.870 -0.071 0.000 1.071 42 L CA 1.621 56.401 54.840 -0.100 0.000 0.746 42 L CB -0.443 41.559 42.059 -0.094 0.000 0.890 42 L HN 0.187 nan 8.230 nan 0.000 0.432 43 R N 0.340 120.795 120.500 -0.074 0.000 2.091 43 R HA -0.168 4.172 4.340 0.000 0.000 0.238 43 R C 2.263 178.536 176.300 -0.045 0.000 1.136 43 R CA 1.608 57.676 56.100 -0.052 0.000 0.959 43 R CB -0.040 30.229 30.300 -0.053 0.000 0.856 43 R HN 0.295 nan 8.270 nan 0.000 0.437 44 R N 0.196 120.661 120.500 -0.059 0.000 2.297 44 R HA 0.082 4.423 4.340 0.000 0.000 0.197 44 R C 0.056 176.339 176.300 -0.029 0.000 0.943 44 R CA 0.243 56.317 56.100 -0.044 0.000 1.038 44 R CB 0.214 30.480 30.300 -0.058 0.000 0.957 44 R HN 0.128 nan 8.270 nan 0.000 0.484 45 K N 0.755 121.136 120.400 -0.031 0.000 3.150 45 K HA -0.209 4.112 4.320 0.000 0.000 0.267 45 K C -0.360 176.247 176.600 0.012 0.000 1.028 45 K CA 0.744 57.026 56.287 -0.007 0.000 0.753 45 K CB -1.122 31.383 32.500 0.009 0.000 1.288 45 K HN 0.445 nan 8.250 nan 0.000 0.473 46 E N -0.006 120.191 120.200 -0.004 0.000 2.474 46 E HA 0.009 4.359 4.350 0.000 0.000 0.195 46 E C 0.367 177.031 176.600 0.108 0.000 1.039 46 E CA 0.400 56.810 56.400 0.016 0.000 0.881 46 E CB 0.487 30.155 29.700 -0.053 0.000 0.970 46 E HN 0.486 nan 8.360 nan 0.000 0.486 47 S N -0.934 114.839 115.700 0.122 0.000 2.588 47 S HA 0.448 4.919 4.470 0.000 0.000 0.269 47 S C -0.905 173.729 174.600 0.056 0.000 1.157 47 S CA -0.964 57.363 58.200 0.212 0.000 0.824 47 S CB 1.962 65.363 63.200 0.335 0.000 1.126 47 S HN -0.104 nan 8.310 nan 0.000 0.464 48 V N 1.903 121.807 119.914 -0.017 0.000 2.384 48 V HA 0.531 4.651 4.120 0.000 0.000 0.287 48 V C -0.664 175.203 176.094 -0.379 0.000 1.020 48 V CA -0.514 61.633 62.300 -0.255 0.000 0.850 48 V CB 0.987 32.567 31.823 -0.405 0.000 0.987 48 V HN 0.827 nan 8.190 nan 0.000 0.436 49 I N 5.392 125.732 120.570 -0.383 0.000 2.382 49 I HA 0.428 4.598 4.170 0.000 0.000 0.286 49 I C -1.039 174.869 176.117 -0.348 0.000 1.002 49 I CA -0.572 60.559 61.300 -0.281 0.000 1.135 49 I CB 1.386 39.287 38.000 -0.165 0.000 1.288 49 I HN 0.474 nan 8.210 nan 0.000 0.448 50 Y N 6.444 126.723 120.300 -0.035 0.000 2.323 50 Y HA 0.551 5.102 4.550 0.001 0.000 0.331 50 Y C -0.072 175.802 175.900 -0.044 0.000 1.092 50 Y CA -0.712 57.332 58.100 -0.093 0.000 1.150 50 Y CB 1.207 39.592 38.460 -0.125 0.000 1.200 50 Y HN 0.303 nan 8.280 nan 0.000 0.472 51 L N 3.174 124.437 121.223 0.067 0.000 2.333 51 L HA 0.724 5.064 4.340 0.000 0.000 0.280 51 L C -0.274 176.596 176.870 0.001 0.000 1.004 51 L CA -1.200 53.665 54.840 0.042 0.000 0.820 51 L CB 1.690 43.722 42.059 -0.045 0.000 1.247 51 L HN 0.697 nan 8.230 nan 0.000 0.416 52 A N 5.826 128.661 122.820 0.024 0.000 2.279 52 A HA 0.711 5.031 4.320 0.000 0.000 0.306 52 A C -0.470 177.112 177.584 -0.004 0.000 1.300 52 A CA -0.325 51.702 52.037 -0.017 0.000 0.925 52 A CB 0.097 19.091 19.000 -0.009 0.000 1.152 52 A HN 0.653 nan 8.150 nan 0.000 0.544 53 L N 2.428 123.637 121.223 -0.023 0.000 2.329 53 L HA 0.648 4.988 4.340 0.000 0.000 0.279 53 L C 0.756 177.613 176.870 -0.022 0.000 1.014 53 L CA -0.815 54.022 54.840 -0.005 0.000 0.814 53 L CB 1.768 43.833 42.059 0.010 0.000 1.257 53 L HN 0.739 nan 8.230 nan 0.000 0.424 54 A N 1.066 123.880 122.820 -0.011 0.000 2.498 54 A HA -0.007 4.313 4.320 0.000 0.000 0.239 54 A C 0.955 178.527 177.584 -0.020 0.000 1.068 54 A CA -0.131 51.895 52.037 -0.019 0.000 0.766 54 A CB 0.217 19.212 19.000 -0.008 0.000 1.003 54 A HN 0.885 nan 8.150 nan 0.000 0.497 55 D N 0.768 121.151 120.400 -0.028 0.000 2.106 55 D HA -0.199 4.441 4.640 0.000 0.000 0.191 55 D C 1.591 177.883 176.300 -0.013 0.000 0.997 55 D CA 1.974 55.959 54.000 -0.025 0.000 0.834 55 D CB -0.084 40.699 40.800 -0.029 0.000 0.956 55 D HN 0.836 nan 8.370 nan 0.000 0.448 56 E N 0.140 120.334 120.200 -0.010 0.000 1.983 56 E HA -0.174 4.176 4.350 0.000 0.000 0.208 56 E C 0.362 176.961 176.600 -0.001 0.000 1.006 56 E CA 1.426 57.823 56.400 -0.005 0.000 0.872 56 E CB -0.044 29.653 29.700 -0.004 0.000 0.806 56 E HN 0.252 nan 8.360 nan 0.000 0.510 57 E N 0.312 120.513 120.200 0.002 0.000 2.561 57 E HA 0.231 4.581 4.350 0.000 0.000 0.254 57 E C -0.645 175.963 176.600 0.013 0.000 1.213 57 E CA -0.401 56.003 56.400 0.006 0.000 0.995 57 E CB 0.326 30.030 29.700 0.007 0.000 1.233 57 E HN 0.102 nan 8.360 nan 0.000 0.556 58 D N 0.747 121.158 120.400 0.019 0.000 2.896 58 D HA 0.100 4.740 4.640 0.000 0.000 0.240 58 D C -0.390 175.933 176.300 0.038 0.000 1.193 58 D CA -0.038 53.982 54.000 0.033 0.000 0.983 58 D CB -0.247 40.574 40.800 0.034 0.000 1.074 58 D HN 0.332 nan 8.370 nan 0.000 0.496 59 R N 0.388 120.908 120.500 0.033 0.000 2.295 59 R HA 0.346 4.686 4.340 0.000 0.000 0.324 59 R C -0.554 175.774 176.300 0.047 0.000 0.968 59 R CA -0.846 55.277 56.100 0.038 0.000 0.837 59 R CB 0.894 31.211 30.300 0.028 0.000 1.133 59 R HN -0.105 nan 8.270 nan 0.000 0.450 60 L N 5.447 126.711 121.223 0.067 0.000 2.530 60 L HA 0.087 4.428 4.340 0.000 0.000 0.273 60 L C 0.242 177.163 176.870 0.084 0.000 1.141 60 L CA 0.349 55.243 54.840 0.089 0.000 0.905 60 L CB 0.441 42.572 42.059 0.120 0.000 1.202 60 L HN 0.922 nan 8.230 nan 0.000 0.473 61 L N 4.498 125.756 121.223 0.058 0.000 2.375 61 L HA 0.408 4.748 4.340 0.000 0.000 0.215 61 L C 1.092 177.972 176.870 0.016 0.000 1.108 61 L CA 0.442 55.296 54.840 0.023 0.000 0.830 61 L CB -0.456 41.602 42.059 -0.002 0.000 0.959 61 L HN 0.793 nan 8.230 nan 0.000 0.457 62 G N -0.439 108.404 108.800 0.071 0.000 2.451 62 G HA2 0.448 4.409 3.960 0.000 0.000 0.292 62 G HA3 0.448 4.409 3.960 0.000 0.000 0.292 62 G C -1.941 173.070 174.900 0.185 0.000 1.427 62 G CA -0.438 44.700 45.100 0.063 0.000 0.792 62 G HN -0.057 nan 8.290 nan 0.000 0.498 63 F N -1.817 118.166 119.950 0.055 0.000 2.711 63 F HA 0.844 5.371 4.527 0.001 0.000 0.313 63 F C -0.803 175.016 175.800 0.032 0.000 1.141 63 F CA -1.567 56.458 58.000 0.042 0.000 0.941 63 F CB 1.289 40.320 39.000 0.053 0.000 1.349 63 F HN 0.909 nan 8.300 nan 0.000 0.464 64 C N 1.784 121.181 119.300 0.162 0.000 2.888 64 C HA 0.793 5.253 4.460 0.000 0.000 0.308 64 C C -1.577 173.497 174.990 0.141 0.000 1.213 64 C CA -0.002 59.050 59.018 0.057 0.000 1.461 64 C CB 1.669 29.473 27.740 0.107 0.000 1.934 64 C HN 1.139 nan 8.230 nan 0.000 0.474 65 Q N 3.346 123.174 119.800 0.046 0.000 2.305 65 Q HA 0.794 5.135 4.340 0.000 0.000 0.271 65 Q C -1.984 173.899 176.000 -0.195 0.000 1.046 65 Q CA -0.535 55.232 55.803 -0.059 0.000 0.798 65 Q CB 1.589 30.324 28.738 -0.004 0.000 1.286 65 Q HN 0.751 nan 8.270 nan 0.000 0.435 66 L N 2.832 123.927 121.223 -0.212 0.000 2.370 66 L HA 0.549 4.889 4.340 0.000 0.000 0.266 66 L C -1.451 175.388 176.870 -0.051 0.000 1.002 66 L CA -0.602 54.166 54.840 -0.120 0.000 0.818 66 L CB 1.530 43.620 42.059 0.051 0.000 1.325 66 L HN 0.532 nan 8.230 nan 0.000 0.418 67 Y N 2.200 122.658 120.300 0.265 0.000 2.335 67 Y HA 0.499 5.050 4.550 0.000 0.000 0.338 67 Y C -2.194 173.768 175.900 0.104 0.000 0.977 67 Y CA -3.165 55.042 58.100 0.179 0.000 1.114 67 Y CB 1.051 39.572 38.460 0.102 0.000 1.182 67 Y HN 0.342 nan 8.280 nan 0.000 0.463 68 P HA 0.128 nan 4.420 nan 0.000 0.271 68 P C -0.272 176.719 177.300 -0.515 0.000 1.216 68 P CA 0.270 63.031 63.100 -0.566 0.000 0.771 68 P CB 1.944 33.415 31.700 -0.381 0.000 0.864 69 S N 1.866 117.063 115.700 -0.839 0.000 2.776 69 S HA 0.829 5.299 4.470 0.000 0.000 0.292 69 S C -1.753 172.242 174.600 -1.008 0.000 1.187 69 S CA -0.487 57.341 58.200 -0.619 0.000 0.834 69 S CB 0.676 63.716 63.200 -0.266 0.000 1.199 69 S HN 0.268 nan 8.310 nan 0.000 0.514 70 F N 0.531 120.390 119.950 -0.152 0.000 2.662 70 F HA 0.607 5.134 4.527 0.000 0.000 0.312 70 F C -0.098 175.651 175.800 -0.084 0.000 1.113 70 F CA -0.671 57.255 58.000 -0.124 0.000 0.951 70 F CB 1.977 40.918 39.000 -0.098 0.000 1.344 70 F HN 0.418 nan 8.300 nan 0.000 0.462 71 S N 0.122 115.911 115.700 0.149 0.000 2.530 71 S HA 0.371 4.842 4.470 0.000 0.000 0.322 71 S C 0.340 174.979 174.600 0.064 0.000 1.085 71 S CA -0.429 57.810 58.200 0.065 0.000 1.096 71 S CB 1.141 64.360 63.200 0.031 0.000 0.988 71 S HN 0.615 nan 8.310 nan 0.000 0.466 72 S N 4.682 120.403 115.700 0.036 0.000 2.402 72 S HA -0.054 4.416 4.470 0.000 0.000 0.229 72 S C 1.709 176.312 174.600 0.006 0.000 1.021 72 S CA 0.761 58.967 58.200 0.011 0.000 0.974 72 S CB -0.299 62.900 63.200 -0.001 0.000 0.800 72 S HN 0.650 nan 8.310 nan 0.000 0.484 73 L N 2.018 123.246 121.223 0.009 0.000 1.970 73 L HA -0.064 4.276 4.340 0.000 0.000 0.212 73 L C 2.396 179.274 176.870 0.013 0.000 1.071 73 L CA 2.023 56.868 54.840 0.009 0.000 0.751 73 L CB -1.018 41.046 42.059 0.009 0.000 0.889 73 L HN 0.425 nan 8.230 nan 0.000 0.432 74 S N -1.775 113.937 115.700 0.020 0.000 2.597 74 S HA 0.165 4.636 4.470 0.000 0.000 0.224 74 S C 0.859 175.476 174.600 0.029 0.000 0.955 74 S CA -0.348 57.866 58.200 0.024 0.000 0.933 74 S CB -0.543 62.674 63.200 0.028 0.000 0.788 74 S HN 0.296 nan 8.310 nan 0.000 0.488 75 L N -0.348 120.892 121.223 0.028 0.000 3.781 75 L HA -0.253 4.088 4.340 0.000 0.000 0.426 75 L C 0.048 176.956 176.870 0.063 0.000 1.197 75 L CA 0.780 55.635 54.840 0.025 0.000 0.907 75 L CB -1.949 40.110 42.059 0.001 0.000 1.812 75 L HN 0.420 nan 8.230 nan 0.000 0.956 76 K N -0.670 119.791 120.400 0.102 0.000 2.395 76 K HA 0.696 5.016 4.320 0.000 0.000 0.245 76 K C -0.017 176.688 176.600 0.175 0.000 1.017 76 K CA -1.234 55.133 56.287 0.133 0.000 0.852 76 K CB 1.850 34.404 32.500 0.090 0.000 1.311 76 K HN -0.024 nan 8.250 nan 0.000 0.452 77 R N 0.473 121.038 120.500 0.108 0.000 2.679 77 R HA 0.342 4.683 4.340 0.000 0.000 0.269 77 R C -1.130 175.020 176.300 -0.250 0.000 1.076 77 R CA -0.005 55.988 56.100 -0.178 0.000 1.160 77 R CB 0.638 30.811 30.300 -0.211 0.000 1.054 77 R HN 0.328 nan 8.270 nan 0.000 0.507 78 V N 2.656 122.258 119.914 -0.521 0.000 2.971 78 V HA 0.425 4.545 4.120 0.000 0.000 0.309 78 V C -1.443 174.311 176.094 -0.567 0.000 1.130 78 V CA -0.702 61.396 62.300 -0.336 0.000 0.964 78 V CB 1.939 33.648 31.823 -0.190 0.000 1.029 78 V HN 0.814 nan 8.190 nan 0.000 0.427 79 W N 3.935 125.213 121.300 -0.037 0.000 2.475 79 W HA 0.709 5.369 4.660 0.000 0.000 0.320 79 W C -0.326 176.214 176.519 0.035 0.000 1.022 79 W CA -0.345 56.993 57.345 -0.011 0.000 1.240 79 W CB 1.527 30.993 29.460 0.010 0.000 1.328 79 W HN 0.338 nan 8.180 nan 0.000 0.439 80 I N 4.892 125.609 120.570 0.245 0.000 2.371 80 I HA 0.168 4.339 4.170 0.000 0.000 0.290 80 I C -0.363 175.846 176.117 0.153 0.000 1.028 80 I CA -0.903 60.507 61.300 0.183 0.000 1.345 80 I CB 0.859 38.978 38.000 0.199 0.000 1.407 80 I HN 0.123 nan 8.210 nan 0.000 0.501 81 L N 7.654 128.926 121.223 0.083 0.000 2.283 81 L HA 0.296 4.636 4.340 0.000 0.000 0.281 81 L C 0.590 177.422 176.870 -0.064 0.000 1.033 81 L CA 0.408 55.259 54.840 0.019 0.000 0.848 81 L CB 0.380 42.481 42.059 0.071 0.000 1.226 81 L HN 0.609 nan 8.230 nan 0.000 0.429 82 N N 2.087 120.728 118.700 -0.097 0.000 2.333 82 N HA 0.042 4.782 4.740 0.000 0.000 0.183 82 N C -0.629 174.917 175.510 0.062 0.000 1.030 82 N CA 0.147 53.191 53.050 -0.010 0.000 0.867 82 N CB 0.505 39.005 38.487 0.022 0.000 1.027 82 N HN 0.604 nan 8.380 nan 0.000 0.435 83 D N 0.625 121.028 120.400 0.005 0.000 2.457 83 D HA 0.384 5.025 4.640 0.000 0.000 0.240 83 D C -1.089 175.118 176.300 -0.155 0.000 1.041 83 D CA -0.395 53.560 54.000 -0.075 0.000 0.861 83 D CB 2.900 43.582 40.800 -0.197 0.000 1.394 83 D HN 0.152 nan 8.370 nan 0.000 0.473 84 I N 1.322 121.749 120.570 -0.238 0.000 2.680 84 I HA 0.493 4.663 4.170 0.000 0.000 0.291 84 I C -2.400 173.567 176.117 -0.248 0.000 1.244 84 I CA -0.541 60.608 61.300 -0.250 0.000 1.042 84 I CB 2.011 39.952 38.000 -0.099 0.000 1.277 84 I HN 0.409 nan 8.210 nan 0.000 0.423 85 Y N 5.847 125.782 120.300 -0.607 0.000 2.465 85 Y HA 0.682 5.232 4.550 0.000 0.000 0.323 85 Y C -1.982 173.710 175.900 -0.346 0.000 1.191 85 Y CA -0.710 57.128 58.100 -0.436 0.000 1.082 85 Y CB 1.461 39.656 38.460 -0.441 0.000 1.334 85 Y HN 0.406 nan 8.280 nan 0.000 0.449 86 V N 4.598 123.936 119.914 -0.960 0.000 2.715 86 V HA 0.897 5.017 4.120 0.000 0.000 0.310 86 V C 0.040 175.566 176.094 -0.946 0.000 1.054 86 V CA -0.499 61.390 62.300 -0.684 0.000 0.928 86 V CB 1.618 33.187 31.823 -0.422 0.000 1.007 86 V HN 0.979 nan 8.190 nan 0.000 0.437 87 A N 1.780 124.355 122.820 -0.409 0.000 2.322 87 A HA 0.421 4.741 4.320 0.000 0.000 0.269 87 A C 1.066 178.522 177.584 -0.212 0.000 1.094 87 A CA -0.209 51.694 52.037 -0.223 0.000 0.807 87 A CB 0.124 19.118 19.000 -0.010 0.000 1.047 87 A HN 0.974 nan 8.150 nan 0.000 0.487 88 E N 0.751 120.869 120.200 -0.136 0.000 2.048 88 E HA -0.287 4.063 4.350 0.000 0.000 0.202 88 E C 1.484 178.039 176.600 -0.075 0.000 1.021 88 E CA 2.170 58.510 56.400 -0.100 0.000 0.825 88 E CB -0.171 29.511 29.700 -0.030 0.000 0.756 88 E HN 0.815 nan 8.360 nan 0.000 0.454 89 E N 0.721 120.895 120.200 -0.043 0.000 2.130 89 E HA -0.107 4.243 4.350 0.000 0.000 0.196 89 E C 0.489 177.063 176.600 -0.043 0.000 0.998 89 E CA 1.083 57.465 56.400 -0.030 0.000 0.806 89 E CB -0.232 29.461 29.700 -0.012 0.000 0.738 89 E HN 0.272 nan 8.360 nan 0.000 0.459 90 A N 1.215 123.997 122.820 -0.063 0.000 2.322 90 A HA 0.373 4.693 4.320 0.000 0.000 0.269 90 A C -0.220 177.310 177.584 -0.089 0.000 1.094 90 A CA -0.547 51.449 52.037 -0.068 0.000 0.807 90 A CB 0.363 19.317 19.000 -0.076 0.000 1.047 90 A HN 0.120 nan 8.150 nan 0.000 0.487 91 R N 1.949 122.408 120.500 -0.069 0.000 2.248 91 R HA 0.246 4.586 4.340 0.000 0.000 0.328 91 R C 0.940 177.181 176.300 -0.098 0.000 1.067 91 R CA -0.376 55.680 56.100 -0.073 0.000 0.924 91 R CB 0.650 30.922 30.300 -0.047 0.000 1.013 91 R HN 0.920 nan 8.270 nan 0.000 0.454 92 R N 2.866 123.288 120.500 -0.130 0.000 2.171 92 R HA -0.377 3.964 4.340 0.000 0.000 0.232 92 R C 2.022 178.246 176.300 -0.126 0.000 1.116 92 R CA 2.700 58.703 56.100 -0.162 0.000 0.901 92 R CB -0.273 29.931 30.300 -0.161 0.000 0.850 92 R HN 0.806 nan 8.270 nan 0.000 0.431 93 Q N -0.191 119.550 119.800 -0.099 0.000 2.014 93 Q HA -0.238 4.102 4.340 0.000 0.000 0.207 93 Q C 2.184 178.129 176.000 -0.091 0.000 0.993 93 Q CA 2.311 58.060 55.803 -0.090 0.000 0.850 93 Q CB -0.408 28.286 28.738 -0.072 0.000 0.916 93 Q HN 0.435 nan 8.270 nan 0.000 0.417 94 L N -0.042 121.139 121.223 -0.070 0.000 2.021 94 L HA -0.206 4.134 4.340 0.000 0.000 0.215 94 L C 2.150 179.015 176.870 -0.007 0.000 1.074 94 L CA 1.909 56.719 54.840 -0.050 0.000 0.760 94 L CB -0.766 41.293 42.059 0.000 0.000 0.889 94 L HN 0.235 nan 8.230 nan 0.000 0.433 95 V N -0.457 119.457 119.914 -0.000 0.000 2.446 95 V HA -0.108 4.012 4.120 0.000 0.000 0.244 95 V C 2.750 178.829 176.094 -0.024 0.000 1.039 95 V CA 1.247 63.563 62.300 0.027 0.000 1.045 95 V CB -0.900 30.907 31.823 -0.027 0.000 0.681 95 V HN 0.618 nan 8.190 nan 0.000 0.459 96 A N 0.128 122.897 122.820 -0.085 0.000 1.917 96 A HA -0.323 3.998 4.320 0.000 0.000 0.219 96 A C 1.894 179.432 177.584 -0.077 0.000 1.182 96 A CA 2.499 54.475 52.037 -0.102 0.000 0.633 96 A CB -0.738 18.185 19.000 -0.129 0.000 0.819 96 A HN 0.564 nan 8.150 nan 0.000 0.448 97 D N -1.277 119.061 120.400 -0.104 0.000 2.088 97 D HA -0.153 4.488 4.640 0.000 0.000 0.191 97 D C 1.913 178.140 176.300 -0.123 0.000 0.992 97 D CA 1.517 55.431 54.000 -0.143 0.000 0.831 97 D CB -0.359 40.294 40.800 -0.245 0.000 0.973 97 D HN 0.544 nan 8.370 nan 0.000 0.447 98 H N -0.012 119.031 119.070 -0.045 0.000 2.394 98 H HA -0.131 4.426 4.556 0.000 0.000 0.297 98 H C 2.383 177.680 175.328 -0.051 0.000 1.113 98 H CA 0.863 56.885 56.048 -0.044 0.000 1.277 98 H CB -0.512 29.219 29.762 -0.052 0.000 1.370 98 H HN 0.204 nan 8.280 nan 0.000 0.506 99 L N 0.113 121.370 121.223 0.056 0.000 1.961 99 L HA -0.195 4.146 4.340 0.000 0.000 0.210 99 L C 2.826 179.700 176.870 0.007 0.000 1.072 99 L CA 0.924 55.766 54.840 0.002 0.000 0.749 99 L CB -0.587 41.472 42.059 -0.000 0.000 0.889 99 L HN 0.156 nan 8.230 nan 0.000 0.432 100 L N -0.557 120.676 121.223 0.016 0.000 2.081 100 L HA -0.293 4.047 4.340 0.000 0.000 0.212 100 L C 2.752 179.630 176.870 0.012 0.000 1.080 100 L CA 1.432 56.298 54.840 0.042 0.000 0.754 100 L CB -0.626 41.467 42.059 0.056 0.000 0.893 100 L HN 0.474 nan 8.230 nan 0.000 0.433 101 Q N -0.538 119.254 119.800 -0.012 0.000 2.016 101 Q HA -0.268 4.072 4.340 0.000 0.000 0.200 101 Q C 2.362 178.321 176.000 -0.067 0.000 0.978 101 Q CA 1.570 57.352 55.803 -0.036 0.000 0.833 101 Q CB -0.230 28.487 28.738 -0.035 0.000 0.895 101 Q HN 0.550 nan 8.270 nan 0.000 0.427 102 H N -0.022 118.943 119.070 -0.175 0.000 2.352 102 H HA -0.126 4.430 4.556 0.001 0.000 0.299 102 H C 1.752 176.836 175.328 -0.406 0.000 1.097 102 H CA 1.781 57.642 56.048 -0.311 0.000 1.311 102 H CB 0.071 29.579 29.762 -0.423 0.000 1.377 102 H HN 0.413 nan 8.280 nan 0.000 0.504 103 A N 1.033 123.749 122.820 -0.172 0.000 1.873 103 A HA -0.161 4.159 4.320 0.000 0.000 0.215 103 A C 2.520 180.030 177.584 -0.123 0.000 1.186 103 A CA 1.706 53.689 52.037 -0.090 0.000 0.616 103 A CB -0.488 18.561 19.000 0.081 0.000 0.823 103 A HN 0.441 nan 8.150 nan 0.000 0.442 104 K N -0.580 119.766 120.400 -0.090 0.000 2.097 104 K HA -0.109 4.211 4.320 0.000 0.000 0.205 104 K C 0.862 177.380 176.600 -0.136 0.000 1.050 104 K CA 0.735 56.967 56.287 -0.092 0.000 0.938 104 K CB -0.119 32.342 32.500 -0.067 0.000 0.718 104 K HN 0.481 nan 8.250 nan 0.000 0.442 108 R N 0.820 121.280 120.500 -0.067 0.000 2.070 108 R HA -0.106 4.234 4.340 0.000 0.000 0.232 108 R C 1.788 177.984 176.300 -0.172 0.000 1.138 108 R CA 1.803 57.856 56.100 -0.078 0.000 0.936 108 R CB -0.362 29.889 30.300 -0.082 0.000 0.839 108 R HN 0.692 nan 8.270 nan 0.000 0.429 109 E N -0.160 119.930 120.200 -0.183 0.000 2.187 109 E HA -0.174 4.176 4.350 0.000 0.000 0.199 109 E C 1.329 177.712 176.600 -0.361 0.000 1.004 109 E CA 1.750 58.008 56.400 -0.236 0.000 0.813 109 E CB -0.058 29.548 29.700 -0.157 0.000 0.736 109 E HN 0.470 nan 8.360 nan 0.000 0.468 110 T N -2.226 112.209 114.554 -0.198 0.000 3.186 110 T HA 0.035 4.385 4.350 0.000 0.000 0.257 110 T C -0.122 174.575 174.700 -0.005 0.000 1.029 110 T CA -0.413 61.654 62.100 -0.055 0.000 0.916 110 T CB -0.001 69.020 68.868 0.254 0.000 1.041 110 T HN 0.150 nan 8.240 nan 0.000 0.562 111 H N 0.381 119.522 119.070 0.119 0.000 2.677 111 H HA -0.125 4.431 4.556 0.000 0.000 0.321 111 H C 0.586 175.977 175.328 0.106 0.000 1.171 111 H CA 0.513 56.617 56.048 0.094 0.000 1.139 111 H CB -2.104 27.704 29.762 0.076 0.000 1.515 111 H HN 0.823 nan 8.280 nan 0.000 0.423 112 A N 0.362 123.290 122.820 0.180 0.000 2.340 112 A HA 0.426 4.747 4.320 0.000 0.000 0.268 112 A C 1.521 179.169 177.584 0.108 0.000 1.100 112 A CA -0.017 52.114 52.037 0.157 0.000 0.803 112 A CB 0.802 19.978 19.000 0.295 0.000 1.043 112 A HN 0.146 nan 8.150 nan 0.000 0.488 113 V N 1.934 121.888 119.914 0.067 0.000 2.379 113 V HA 0.004 4.124 4.120 0.000 0.000 0.245 113 V C 1.209 177.327 176.094 0.040 0.000 1.044 113 V CA 2.205 64.536 62.300 0.051 0.000 1.036 113 V CB -1.292 30.551 31.823 0.033 0.000 0.664 113 V HN 1.051 nan 8.190 nan 0.000 0.453 117 V N 2.068 121.888 119.914 -0.156 0.000 2.823 117 V HA 0.799 4.919 4.120 0.000 0.000 0.312 117 V C -1.285 174.586 176.094 -0.372 0.000 1.072 117 V CA -0.239 61.756 62.300 -0.509 0.000 0.937 117 V CB 2.280 33.237 31.823 -1.444 0.000 1.013 117 V HN 0.803 nan 8.190 nan 0.000 0.430 118 S N 3.371 118.903 115.700 -0.280 0.000 2.571 118 S HA 0.806 5.276 4.470 0.000 0.000 0.284 118 S C -0.837 173.684 174.600 -0.132 0.000 1.128 118 S CA -0.071 58.034 58.200 -0.159 0.000 0.970 118 S CB 1.678 64.842 63.200 -0.060 0.000 1.039 118 S HN 1.190 nan 8.310 nan 0.000 0.485 119 T N 1.745 116.243 114.554 -0.093 0.000 2.853 119 T HA 0.516 4.867 4.350 0.000 0.000 0.311 119 T C -0.655 174.032 174.700 -0.022 0.000 1.307 119 T CA -0.378 61.696 62.100 -0.043 0.000 1.019 119 T CB 1.631 70.515 68.868 0.027 0.000 1.264 119 T HN 0.708 nan 8.240 nan 0.000 0.497 120 S N 1.375 117.061 115.700 -0.024 0.000 2.558 120 S HA 0.042 4.512 4.470 0.000 0.000 0.293 120 S C 1.978 176.585 174.600 0.011 0.000 1.292 120 S CA 0.154 58.349 58.200 -0.009 0.000 1.063 120 S CB 0.170 63.365 63.200 -0.008 0.000 0.831 120 S HN 1.074 nan 8.310 nan 0.000 0.499 121 V N 1.803 121.721 119.914 0.007 0.000 2.720 121 V HA -0.039 4.082 4.120 0.000 0.000 0.256 121 V C 1.054 177.161 176.094 0.021 0.000 1.082 121 V CA 1.904 64.212 62.300 0.013 0.000 1.101 121 V CB -0.788 31.038 31.823 0.005 0.000 0.693 121 V HN 0.761 nan 8.190 nan 0.000 0.479 122 D N 1.095 121.507 120.400 0.021 0.000 2.370 122 D HA 0.134 4.775 4.640 0.000 0.000 0.230 122 D C 0.225 176.555 176.300 0.049 0.000 1.143 122 D CA 0.236 54.250 54.000 0.025 0.000 0.834 122 D CB -0.394 40.413 40.800 0.011 0.000 0.944 122 D HN 0.491 nan 8.370 nan 0.000 0.504 123 N N 0.981 119.722 118.700 0.068 0.000 2.806 123 N HA 0.035 4.775 4.740 0.000 0.000 0.315 123 N C 0.985 176.556 175.510 0.103 0.000 1.738 123 N CA -0.129 52.990 53.050 0.115 0.000 0.993 123 N CB 0.896 39.467 38.487 0.140 0.000 1.324 123 N HN -0.004 nan 8.380 nan 0.000 0.493 124 E N 0.260 120.505 120.200 0.075 0.000 2.086 124 E HA -0.177 4.173 4.350 0.000 0.000 0.205 124 E C 1.692 178.333 176.600 0.068 0.000 1.027 124 E CA 1.204 57.642 56.400 0.063 0.000 0.830 124 E CB -0.383 29.344 29.700 0.046 0.000 0.751 124 E HN 0.181 nan 8.360 nan 0.000 0.456 125 V N 1.965 121.927 119.914 0.080 0.000 2.220 125 V HA -0.305 3.816 4.120 0.000 0.000 0.246 125 V C 2.549 178.674 176.094 0.052 0.000 1.049 125 V CA 2.259 64.601 62.300 0.071 0.000 1.003 125 V CB -1.242 30.642 31.823 0.101 0.000 0.634 125 V HN 0.344 nan 8.190 nan 0.000 0.444 126 A N -0.394 122.483 122.820 0.096 0.000 1.903 126 A HA -0.380 3.940 4.320 0.000 0.000 0.219 126 A C 2.172 179.725 177.584 -0.053 0.000 1.191 126 A CA 2.610 54.652 52.037 0.008 0.000 0.638 126 A CB -0.710 18.360 19.000 0.116 0.000 0.823 126 A HN 0.710 nan 8.150 nan 0.000 0.451 127 Q N -0.905 118.954 119.800 0.099 0.000 2.124 127 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 127 Q C 2.223 178.295 176.000 0.121 0.000 0.977 127 Q CA 1.498 57.403 55.803 0.171 0.000 0.850 127 Q CB -0.206 28.607 28.738 0.124 0.000 0.901 127 Q HN 0.699 nan 8.270 nan 0.000 0.429 128 K N 0.739 121.174 120.400 0.059 0.000 2.026 128 K HA -0.142 4.178 4.320 0.000 0.000 0.208 128 K C 2.034 178.652 176.600 0.031 0.000 1.048 128 K CA 1.269 57.585 56.287 0.047 0.000 0.929 128 K CB -0.016 32.501 32.500 0.028 0.000 0.713 128 K HN 0.064 nan 8.250 nan 0.000 0.439 129 V N 0.932 120.820 119.914 -0.043 0.000 2.287 129 V HA -0.274 3.846 4.120 0.000 0.000 0.248 129 V C 2.208 178.290 176.094 -0.020 0.000 1.053 129 V CA 1.783 64.027 62.300 -0.092 0.000 1.027 129 V CB -0.727 30.959 31.823 -0.227 0.000 0.646 129 V HN 0.272 nan 8.190 nan 0.000 0.447 130 Y N 0.857 121.191 120.300 0.056 0.000 2.128 130 Y HA -0.206 4.344 4.550 0.000 0.000 0.284 130 Y C 2.602 178.635 175.900 0.222 0.000 1.154 130 Y CA 1.524 59.688 58.100 0.107 0.000 1.149 130 Y CB -0.706 37.702 38.460 -0.087 0.000 0.976 130 Y HN 0.362 nan 8.280 nan 0.000 0.505 131 E N -0.526 119.853 120.200 0.299 0.000 2.110 131 E HA -0.173 4.177 4.350 0.000 0.000 0.193 131 E C 2.137 178.831 176.600 0.156 0.000 0.988 131 E CA 1.471 58.002 56.400 0.218 0.000 0.804 131 E CB -0.266 29.521 29.700 0.145 0.000 0.745 131 E HN 0.459 nan 8.360 nan 0.000 0.458 132 S N 0.830 116.603 115.700 0.122 0.000 2.603 132 S HA -0.042 4.429 4.470 0.000 0.000 0.229 132 S C 1.640 176.284 174.600 0.073 0.000 0.972 132 S CA 0.362 58.605 58.200 0.072 0.000 0.935 132 S CB -0.506 62.716 63.200 0.037 0.000 0.769 132 S HN 0.437 nan 8.310 nan 0.000 0.536 133 I N -4.081 116.568 120.570 0.132 0.000 3.947 133 I HA 0.688 4.858 4.170 0.000 0.000 0.327 133 I C 1.054 177.202 176.117 0.052 0.000 1.519 133 I CA -0.096 61.265 61.300 0.102 0.000 1.122 133 I CB 0.277 38.371 38.000 0.156 0.000 1.146 133 I HN 0.294 nan 8.210 nan 0.000 0.442 134 G N 1.542 110.375 108.800 0.054 0.000 2.905 134 G HA2 -0.212 3.748 3.960 0.000 0.000 0.199 134 G HA3 -0.212 3.748 3.960 0.000 0.000 0.199 134 G C 0.066 174.957 174.900 -0.014 0.000 1.370 134 G CA -0.385 44.691 45.100 -0.041 0.000 0.966 134 G HN 0.260 nan 8.290 nan 0.000 0.522 135 F N 3.013 122.999 119.950 0.060 0.000 2.547 135 F HA 0.267 4.794 4.527 0.001 0.000 0.386 135 F C 1.535 177.362 175.800 0.045 0.000 1.031 135 F CA 1.053 59.081 58.000 0.045 0.000 1.255 135 F CB 0.316 39.341 39.000 0.043 0.000 0.947 135 F HN 0.249 nan 8.300 nan 0.000 0.574 136 R N 1.690 122.327 120.500 0.228 0.000 2.837 136 R HA 0.255 4.595 4.340 0.000 0.000 0.271 136 R C -0.733 175.653 176.300 0.143 0.000 0.993 136 R CA -1.059 55.131 56.100 0.149 0.000 0.931 136 R CB 1.846 32.202 30.300 0.095 0.000 1.206 136 R HN 0.587 nan 8.270 nan 0.000 0.474 137 E N 1.963 122.227 120.200 0.107 0.000 2.427 137 E HA -0.008 4.343 4.350 0.000 0.000 0.259 137 E C -0.800 175.855 176.600 0.091 0.000 1.267 137 E CA -0.260 56.194 56.400 0.089 0.000 1.425 137 E CB 0.159 29.900 29.700 0.068 0.000 1.482 137 E HN 0.359 nan 8.360 nan 0.000 0.460 138 D N 2.011 122.478 120.400 0.112 0.000 2.661 138 D HA -0.142 4.498 4.640 0.000 0.000 0.244 138 D C 0.513 176.892 176.300 0.132 0.000 1.196 138 D CA 0.664 54.741 54.000 0.130 0.000 0.881 138 D CB 0.831 41.745 40.800 0.190 0.000 1.141 138 D HN 0.428 nan 8.370 nan 0.000 0.530 139 Q N 2.664 122.511 119.800 0.078 0.000 2.415 139 Q HA -0.040 4.300 4.340 0.000 0.000 0.206 139 Q C 0.297 176.300 176.000 0.005 0.000 0.946 139 Q CA 0.292 56.124 55.803 0.048 0.000 0.951 139 Q CB 0.509 29.261 28.738 0.023 0.000 1.026 139 Q HN 0.525 nan 8.270 nan 0.000 0.510 140 E N 0.036 120.222 120.200 -0.024 0.000 2.320 140 E HA 0.154 4.504 4.350 0.000 0.000 0.189 140 E C -0.794 175.410 176.600 -0.659 0.000 1.100 140 E CA 0.049 56.284 56.400 -0.275 0.000 1.009 140 E CB -0.092 29.415 29.700 -0.322 0.000 1.145 140 E HN 0.094 nan 8.360 nan 0.000 0.454 141 F N -0.324 119.645 119.950 0.032 0.000 2.641 141 F HA 0.290 4.817 4.527 0.000 0.000 0.308 141 F C 0.085 175.908 175.800 0.039 0.000 1.105 141 F CA -1.029 56.997 58.000 0.044 0.000 0.964 141 F CB 1.511 40.539 39.000 0.048 0.000 1.294 141 F HN -0.397 nan 8.300 nan 0.000 0.442 142 K N 2.136 122.693 120.400 0.262 0.000 2.240 142 K HA 0.445 4.765 4.320 0.000 0.000 0.271 142 K C -1.022 175.671 176.600 0.154 0.000 1.018 142 K CA -0.383 55.988 56.287 0.140 0.000 0.874 142 K CB 0.620 33.211 32.500 0.153 0.000 1.098 142 K HN 0.745 nan 8.250 nan 0.000 0.458 143 N N 3.308 122.013 118.700 0.007 0.000 2.426 143 N HA 0.190 4.930 4.740 0.000 0.000 0.275 143 N C -1.366 174.064 175.510 -0.133 0.000 1.019 143 N CA -0.503 52.561 53.050 0.023 0.000 0.941 143 N CB 0.788 39.284 38.487 0.016 0.000 1.123 143 N HN 0.365 nan 8.380 nan 0.000 0.486 144 Y N 0.486 120.804 120.300 0.031 0.000 2.528 144 Y HA 0.469 5.019 4.550 0.000 0.000 0.335 144 Y C 0.471 176.382 175.900 0.017 0.000 1.093 144 Y CA -0.420 57.694 58.100 0.024 0.000 1.134 144 Y CB 2.254 40.728 38.460 0.024 0.000 1.253 144 Y HN 0.288 nan 8.280 nan 0.000 0.478 145 T N 3.002 117.660 114.554 0.173 0.000 2.993 145 T HA 0.439 4.789 4.350 0.000 0.000 0.312 145 T C -1.757 173.002 174.700 0.098 0.000 1.115 145 T CA -0.630 61.531 62.100 0.101 0.000 1.027 145 T CB 0.897 69.794 68.868 0.048 0.000 1.116 145 T HN 0.512 nan 8.240 nan 0.000 0.464 146 L N 4.966 126.232 121.223 0.072 0.000 2.388 146 L HA 0.486 4.826 4.340 0.000 0.000 0.267 146 L C -2.401 174.491 176.870 0.037 0.000 0.995 146 L CA -2.008 52.866 54.840 0.056 0.000 0.864 146 L CB 1.507 43.596 42.059 0.049 0.000 1.216 146 L HN 0.433 nan 8.230 nan 0.000 0.430 147 P HA 0.107 nan 4.420 nan 0.000 0.266 147 P C 0.261 177.573 177.300 0.019 0.000 1.215 147 P CA -0.166 62.948 63.100 0.022 0.000 0.763 147 P CB 0.858 32.569 31.700 0.019 0.000 0.806 148 I N 0.053 120.633 120.570 0.016 0.000 3.132 148 I HA 0.047 4.217 4.170 0.000 0.000 0.255 148 I C 1.106 177.229 176.117 0.010 0.000 1.118 148 I CA 0.977 62.285 61.300 0.013 0.000 1.463 148 I CB -0.667 37.340 38.000 0.012 0.000 1.356 148 I HN 0.229 nan 8.210 nan 0.000 0.463 149 S N 0.194 115.899 115.700 0.009 0.000 2.667 149 S HA 0.355 4.825 4.470 0.000 0.000 0.292 149 S C -0.732 173.872 174.600 0.006 0.000 1.108 149 S CA -0.566 57.637 58.200 0.006 0.000 0.992 149 S CB 1.148 64.350 63.200 0.003 0.000 1.269 149 S HN 0.107 nan 8.310 nan 0.000 0.528 150 D N 0.976 121.379 120.400 0.004 0.000 2.229 150 D HA 0.355 4.995 4.640 0.000 0.000 0.249 150 D C 0.481 176.785 176.300 0.008 0.000 1.027 150 D CA -0.307 53.697 54.000 0.007 0.000 0.923 150 D CB 0.806 41.611 40.800 0.008 0.000 1.174 150 D HN 0.494 nan 8.370 nan 0.000 0.443 151 E N 0.083 120.290 120.200 0.011 0.000 2.340 151 E HA -0.007 4.344 4.350 0.000 0.000 0.194 151 E C 1.385 178.003 176.600 0.030 0.000 0.996 151 E CA 0.039 56.446 56.400 0.011 0.000 0.869 151 E CB 0.345 30.048 29.700 0.005 0.000 0.835 151 E HN 0.183 nan 8.360 nan 0.000 0.493 152 L N 0.308 121.556 121.223 0.042 0.000 2.162 152 L HA 0.065 4.406 4.340 0.000 0.000 0.205 152 L C 0.673 177.640 176.870 0.162 0.000 1.086 152 L CA 0.972 55.862 54.840 0.083 0.000 0.778 152 L CB 0.298 42.392 42.059 0.058 0.000 0.928 152 L HN 0.025 nan 8.230 nan 0.000 0.446 153 S N 0.000 115.747 115.700 0.079 0.000 2.498 153 S HA 0.000 4.470 4.470 0.000 0.000 0.327 153 S CA 0.000 58.205 58.200 0.008 0.000 1.107 153 S CB 0.000 63.226 63.200 0.044 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517