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 3fr6_1_B DATA FIRST_RESID 2 DATA SEQUENCE GDNIVLYYFD ARGKAELIRL IFAYLGIEYT DKRFGVNGDA FVEFKNFKKE DATA SEQUENCE KDTPFEQVPI LQIGDLILAQ SQAIVRYLSK KYNICGESEL NEFYADMIFC DATA SEQUENCE GVQDIHYKFN NTNLFKANET TFLNEDLPKW SGYFEKLLKK NHTNXXXXXY DATA SEQUENCE YFVGNNLTYA DLAVFNLYDD IETKYPSSLK NFPLLKAHNE FISNLPNIKN DATA SEQUENCE YITNR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 4.000 3.960 0.066 0.000 0.244 2 G C 0.000 174.919 174.900 0.032 0.000 0.946 2 G CA 0.000 45.119 45.100 0.032 0.000 0.502 3 D N 1.666 122.087 120.400 0.034 0.000 2.233 3 D HA 0.553 5.232 4.640 0.066 0.000 0.240 3 D C 0.772 177.077 176.300 0.008 0.000 1.074 3 D CA -0.492 53.524 54.000 0.027 0.000 0.838 3 D CB 1.966 42.792 40.800 0.043 0.000 1.124 3 D HN 0.610 nan 8.370 nan 0.000 0.475 4 N N 1.371 120.067 118.700 -0.007 0.000 2.248 4 N HA -0.214 4.566 4.740 0.066 0.000 0.223 4 N C -1.004 174.494 175.510 -0.020 0.000 0.726 4 N CA 0.602 53.648 53.050 -0.006 0.000 1.539 4 N CB -1.294 37.202 38.487 0.015 0.000 1.714 4 N HN 0.688 nan 8.380 nan 0.000 0.361 5 I N -0.729 119.840 120.570 -0.002 0.000 8.102 5 I HA -0.175 4.035 4.170 0.066 0.000 0.126 5 I C -1.367 174.744 176.117 -0.009 0.000 1.850 5 I CA 0.117 61.410 61.300 -0.011 0.000 2.038 5 I CB -0.950 36.992 38.000 -0.096 0.000 3.769 5 I HN 0.220 nan 8.210 nan 0.000 0.169 6 V N 7.352 127.261 119.914 -0.008 0.000 2.531 6 V HA 0.568 4.727 4.120 0.066 0.000 0.301 6 V C -0.334 175.647 176.094 -0.188 0.000 1.034 6 V CA -0.562 61.654 62.300 -0.140 0.000 0.865 6 V CB 1.839 33.499 31.823 -0.271 0.000 0.995 6 V HN 0.468 nan 8.190 nan 0.000 0.424 7 L N 6.228 127.380 121.223 -0.119 0.000 2.280 7 L HA 0.619 4.999 4.340 0.066 0.000 0.287 7 L C -1.151 175.572 176.870 -0.245 0.000 1.023 7 L CA 0.056 54.875 54.840 -0.036 0.000 0.819 7 L CB 0.741 42.934 42.059 0.223 0.000 1.212 7 L HN 0.556 nan 8.230 nan 0.000 0.420 8 Y N 5.472 125.753 120.300 -0.033 0.000 2.330 8 Y HA 0.546 5.135 4.550 0.065 0.000 0.336 8 Y C -0.307 175.373 175.900 -0.366 0.000 1.036 8 Y CA -0.074 57.823 58.100 -0.339 0.000 1.125 8 Y CB 1.032 39.236 38.460 -0.426 0.000 1.194 8 Y HN 0.616 nan 8.280 nan 0.000 0.469 9 Y N 0.850 120.704 120.300 -0.744 0.000 2.905 9 Y HA 0.451 5.040 4.550 0.065 0.000 0.322 9 Y C -1.127 174.196 175.900 -0.962 0.000 1.455 9 Y CA -1.807 55.901 58.100 -0.653 0.000 1.083 9 Y CB 1.151 39.483 38.460 -0.213 0.000 1.473 9 Y HN 0.422 nan 8.280 nan 0.000 0.449 10 F N 1.088 120.488 119.950 -0.916 0.000 2.352 10 F HA 0.136 4.705 4.527 0.070 0.000 0.304 10 F C 0.682 176.304 175.800 -0.296 0.000 1.215 10 F CA 0.099 57.773 58.000 -0.543 0.000 1.121 10 F CB 0.279 38.911 39.000 -0.613 0.000 1.329 10 F HN 0.345 nan 8.300 nan 0.000 0.528 11 D N 1.129 121.558 120.400 0.048 0.000 2.619 11 D HA 0.452 5.131 4.640 0.066 0.000 0.224 11 D C -0.729 175.601 176.300 0.051 0.000 1.133 11 D CA 0.334 54.354 54.000 0.032 0.000 1.017 11 D CB -0.534 40.280 40.800 0.023 0.000 1.077 11 D HN 0.595 nan 8.370 nan 0.000 0.503 12 A N 2.142 125.026 122.820 0.107 0.000 2.536 12 A HA 0.503 4.863 4.320 0.066 0.000 0.293 12 A C 0.686 178.415 177.584 0.241 0.000 1.119 12 A CA -0.675 51.440 52.037 0.130 0.000 0.654 12 A CB 0.941 19.983 19.000 0.070 0.000 1.291 12 A HN 0.232 nan 8.150 nan 0.000 0.439 13 R N -0.004 120.618 120.500 0.204 0.000 2.065 13 R HA 0.335 4.715 4.340 0.066 0.000 0.224 13 R C 1.832 178.294 176.300 0.270 0.000 1.161 13 R CA 1.672 57.901 56.100 0.215 0.000 0.923 13 R CB -0.842 29.557 30.300 0.166 0.000 0.822 13 R HN 1.735 nan 8.270 nan 0.000 0.437 14 G N 1.138 110.082 108.800 0.241 0.000 2.684 14 G HA2 -0.429 3.570 3.960 0.066 0.000 0.332 14 G HA3 -0.429 3.570 3.960 0.066 0.000 0.332 14 G C 0.477 175.422 174.900 0.074 0.000 1.306 14 G CA 1.098 46.329 45.100 0.218 0.000 1.002 14 G HN 0.402 nan 8.290 nan 0.000 0.545 15 K N 1.225 121.621 120.400 -0.005 0.000 2.444 15 K HA 0.464 4.824 4.320 0.066 0.000 0.193 15 K C 2.370 178.768 176.600 -0.337 0.000 1.024 15 K CA 0.727 56.926 56.287 -0.146 0.000 1.077 15 K CB 0.185 32.649 32.500 -0.061 0.000 0.833 15 K HN 0.514 nan 8.250 nan 0.000 0.517 16 A N 0.497 122.967 122.820 -0.582 0.000 2.169 16 A HA -0.011 4.349 4.320 0.066 0.000 0.210 16 A C 1.811 179.292 177.584 -0.171 0.000 1.168 16 A CA 0.385 52.135 52.037 -0.479 0.000 0.813 16 A CB 0.087 18.677 19.000 -0.683 0.000 0.861 16 A HN 0.112 nan 8.150 nan 0.000 0.481 17 E N 0.081 120.252 120.200 -0.048 0.000 2.118 17 E HA -0.196 4.194 4.350 0.066 0.000 0.195 17 E C 1.710 178.316 176.600 0.010 0.000 0.992 17 E CA 1.180 57.616 56.400 0.060 0.000 0.804 17 E CB -0.320 29.466 29.700 0.143 0.000 0.741 17 E HN 0.413 nan 8.360 nan 0.000 0.458 18 L N 0.389 121.606 121.223 -0.009 0.000 2.046 18 L HA -0.083 4.297 4.340 0.066 0.000 0.208 18 L C 2.047 178.807 176.870 -0.182 0.000 1.077 18 L CA 1.625 56.438 54.840 -0.044 0.000 0.747 18 L CB -0.535 41.520 42.059 -0.008 0.000 0.896 18 L HN 0.266 nan 8.230 nan 0.000 0.432 19 I N -0.931 119.485 120.570 -0.258 0.000 2.315 19 I HA -0.284 3.926 4.170 0.066 0.000 0.248 19 I C 2.549 178.299 176.117 -0.611 0.000 1.117 19 I CA 1.001 62.002 61.300 -0.498 0.000 1.404 19 I CB -0.428 37.284 38.000 -0.481 0.000 1.071 19 I HN 0.255 nan 8.210 nan 0.000 0.419 20 R N 0.962 121.278 120.500 -0.307 0.000 2.073 20 R HA -0.124 4.256 4.340 0.066 0.000 0.234 20 R C 2.341 178.386 176.300 -0.426 0.000 1.134 20 R CA 1.268 57.245 56.100 -0.206 0.000 0.952 20 R CB -0.529 29.797 30.300 0.044 0.000 0.850 20 R HN 0.343 nan 8.270 nan 0.000 0.433 21 L N 0.470 121.480 121.223 -0.355 0.000 2.131 21 L HA -0.172 4.208 4.340 0.066 0.000 0.210 21 L C 2.368 179.113 176.870 -0.209 0.000 1.092 21 L CA 1.109 55.762 54.840 -0.310 0.000 0.759 21 L CB -0.388 41.606 42.059 -0.108 0.000 0.903 21 L HN 0.181 nan 8.230 nan 0.000 0.435 22 I N -1.088 119.339 120.570 -0.239 0.000 2.133 22 I HA -0.277 3.933 4.170 0.066 0.000 0.238 22 I C 2.364 178.430 176.117 -0.086 0.000 1.074 22 I CA 1.211 62.407 61.300 -0.174 0.000 1.342 22 I CB -0.334 37.495 38.000 -0.284 0.000 1.053 22 I HN 0.030 nan 8.210 nan 0.000 0.404 23 F N 1.295 121.115 119.950 -0.216 0.000 2.147 23 F HA -0.299 4.268 4.527 0.067 0.000 0.301 23 F C 2.543 178.257 175.800 -0.143 0.000 1.084 23 F CA 1.097 58.952 58.000 -0.242 0.000 1.268 23 F CB -1.538 37.177 39.000 -0.474 0.000 1.009 23 F HN 0.071 nan 8.300 nan 0.000 0.486 24 A N -0.397 122.421 122.820 -0.003 0.000 1.828 24 A HA -0.279 4.080 4.320 0.066 0.000 0.215 24 A C 2.119 179.699 177.584 -0.007 0.000 1.203 24 A CA 1.601 53.607 52.037 -0.051 0.000 0.614 24 A CB -1.777 17.062 19.000 -0.268 0.000 0.844 24 A HN 0.407 nan 8.150 nan 0.000 0.445 25 Y N 0.602 120.834 120.300 -0.113 0.000 2.132 25 Y HA -0.252 4.338 4.550 0.066 0.000 0.280 25 Y C 1.876 177.738 175.900 -0.063 0.000 1.193 25 Y CA 2.236 60.284 58.100 -0.087 0.000 1.157 25 Y CB -0.335 38.073 38.460 -0.086 0.000 0.966 25 Y HN 0.221 nan 8.280 nan 0.000 0.511 26 L N -0.906 120.227 121.223 -0.150 0.000 2.375 26 L HA 0.167 4.547 4.340 0.066 0.000 0.215 26 L C 1.572 178.314 176.870 -0.213 0.000 1.108 26 L CA 0.574 55.272 54.840 -0.237 0.000 0.830 26 L CB -0.655 41.309 42.059 -0.157 0.000 0.959 26 L HN 0.424 nan 8.230 nan 0.000 0.457 27 G N 1.591 110.312 108.800 -0.131 0.000 2.289 27 G HA2 -0.221 3.778 3.960 0.066 0.000 0.280 27 G HA3 -0.221 3.778 3.960 0.066 0.000 0.280 27 G C -0.160 174.683 174.900 -0.094 0.000 1.089 27 G CA -0.356 44.689 45.100 -0.091 0.000 0.939 27 G HN 0.092 nan 8.290 nan 0.000 0.499 28 I N 0.898 121.421 120.570 -0.078 0.000 2.331 28 I HA 0.339 4.549 4.170 0.066 0.000 0.292 28 I C 0.776 176.840 176.117 -0.089 0.000 0.998 28 I CA -1.448 59.760 61.300 -0.154 0.000 1.267 28 I CB 1.050 38.890 38.000 -0.267 0.000 1.386 28 I HN 0.599 nan 8.210 nan 0.000 0.476 29 E N 7.270 127.418 120.200 -0.088 0.000 2.249 29 E HA 0.581 4.971 4.350 0.066 0.000 0.280 29 E C -1.469 175.103 176.600 -0.046 0.000 1.016 29 E CA -0.510 55.867 56.400 -0.039 0.000 0.830 29 E CB 1.324 30.981 29.700 -0.071 0.000 1.081 29 E HN 0.495 nan 8.360 nan 0.000 0.395 30 Y N -1.332 118.794 120.300 -0.291 0.000 2.656 30 Y HA 0.441 5.031 4.550 0.066 0.000 0.334 30 Y C -1.146 174.646 175.900 -0.179 0.000 1.179 30 Y CA -1.608 56.311 58.100 -0.301 0.000 1.050 30 Y CB 0.646 38.794 38.460 -0.519 0.000 1.308 30 Y HN 0.348 nan 8.280 nan 0.000 0.456 31 T N 1.825 116.229 114.554 -0.249 0.000 2.743 31 T HA 0.177 4.567 4.350 0.066 0.000 0.293 31 T C -0.743 173.797 174.700 -0.268 0.000 0.945 31 T CA -0.284 61.637 62.100 -0.299 0.000 1.030 31 T CB 0.434 69.196 68.868 -0.176 0.000 0.912 31 T HN 0.614 nan 8.240 nan 0.000 0.483 32 D N 2.867 123.054 120.400 -0.354 0.000 2.619 32 D HA 0.129 4.809 4.640 0.066 0.000 0.224 32 D C 0.142 176.375 176.300 -0.113 0.000 1.133 32 D CA -0.587 53.341 54.000 -0.119 0.000 1.017 32 D CB 0.118 40.862 40.800 -0.093 0.000 1.077 32 D HN 0.177 nan 8.370 nan 0.000 0.503 33 K N 2.113 122.407 120.400 -0.176 0.000 2.383 33 K HA 0.206 4.566 4.320 0.066 0.000 0.286 33 K C -0.499 175.945 176.600 -0.261 0.000 1.051 33 K CA -0.040 56.132 56.287 -0.193 0.000 0.974 33 K CB 0.266 32.640 32.500 -0.209 0.000 0.968 33 K HN 0.206 nan 8.250 nan 0.000 0.475 34 R N 4.401 124.779 120.500 -0.203 0.000 2.480 34 R HA 0.335 4.714 4.340 0.066 0.000 0.306 34 R C -0.561 175.632 176.300 -0.178 0.000 0.958 34 R CA -0.629 55.324 56.100 -0.246 0.000 0.861 34 R CB 1.070 31.317 30.300 -0.087 0.000 1.171 34 R HN 0.497 nan 8.270 nan 0.000 0.445 35 F N 1.254 121.074 119.950 -0.217 0.000 2.529 35 F HA 0.168 4.733 4.527 0.065 0.000 0.365 35 F C 1.710 177.443 175.800 -0.113 0.000 1.102 35 F CA 0.564 58.414 58.000 -0.249 0.000 1.271 35 F CB 0.994 39.618 39.000 -0.626 0.000 1.120 35 F HN 0.887 nan 8.300 nan 0.000 0.579 36 G N 1.824 110.704 108.800 0.133 0.000 2.176 36 G HA2 -0.277 3.722 3.960 0.066 0.000 0.252 36 G HA3 -0.277 3.722 3.960 0.066 0.000 0.252 36 G C 0.519 175.442 174.900 0.038 0.000 1.024 36 G CA 0.232 45.366 45.100 0.057 0.000 0.755 36 G HN 0.575 nan 8.290 nan 0.000 0.507 37 V N -0.496 119.441 119.914 0.040 0.000 3.078 37 V HA -0.123 4.037 4.120 0.066 0.000 0.265 37 V C 2.179 178.286 176.094 0.023 0.000 1.122 37 V CA 2.084 64.397 62.300 0.022 0.000 1.141 37 V CB -0.336 31.495 31.823 0.013 0.000 0.735 37 V HN 0.583 nan 8.190 nan 0.000 0.498 38 N N -0.163 118.556 118.700 0.032 0.000 2.724 38 N HA 0.277 5.057 4.740 0.066 0.000 0.226 38 N C 1.010 176.536 175.510 0.027 0.000 1.030 38 N CA 1.308 54.376 53.050 0.030 0.000 1.038 38 N CB 0.377 38.887 38.487 0.038 0.000 1.475 38 N HN 0.457 nan 8.380 nan 0.000 0.472 39 G N -0.020 108.799 108.800 0.031 0.000 3.111 39 G HA2 0.080 4.080 3.960 0.066 0.000 0.158 39 G HA3 0.080 4.080 3.960 0.066 0.000 0.158 39 G C -1.518 173.401 174.900 0.031 0.000 1.161 39 G CA -0.235 44.883 45.100 0.031 0.000 1.025 39 G HN 0.010 nan 8.290 nan 0.000 0.619 40 D N 1.655 122.084 120.400 0.048 0.000 2.356 40 D HA 0.412 5.092 4.640 0.066 0.000 0.272 40 D C 1.619 177.934 176.300 0.025 0.000 1.337 40 D CA 0.601 54.645 54.000 0.073 0.000 0.970 40 D CB 1.082 41.956 40.800 0.124 0.000 1.092 40 D HN 0.483 nan 8.370 nan 0.000 0.516 41 A N 3.847 126.615 122.820 -0.086 0.000 1.948 41 A HA -0.224 4.135 4.320 0.066 0.000 0.220 41 A C 1.787 179.305 177.584 -0.110 0.000 1.177 41 A CA 1.126 53.086 52.037 -0.129 0.000 0.636 41 A CB -0.648 18.231 19.000 -0.203 0.000 0.815 41 A HN 0.644 nan 8.150 nan 0.000 0.449 42 F N -1.093 118.999 119.950 0.236 0.000 2.661 42 F HA 0.019 4.587 4.527 0.067 0.000 0.298 42 F C 2.033 177.906 175.800 0.122 0.000 1.137 42 F CA 0.471 58.623 58.000 0.254 0.000 1.454 42 F CB -0.117 38.993 39.000 0.183 0.000 1.103 42 F HN 0.027 nan 8.300 nan 0.000 0.577 43 V N -0.342 119.678 119.914 0.177 0.000 2.379 43 V HA -0.150 4.010 4.120 0.066 0.000 0.243 43 V C 2.218 178.310 176.094 -0.004 0.000 1.035 43 V CA 1.365 63.715 62.300 0.083 0.000 1.035 43 V CB -0.344 31.521 31.823 0.071 0.000 0.673 43 V HN 0.222 nan 8.190 nan 0.000 0.457 44 E N -0.253 119.912 120.200 -0.058 0.000 2.065 44 E HA -0.315 4.074 4.350 0.066 0.000 0.201 44 E C 2.077 178.467 176.600 -0.350 0.000 1.016 44 E CA 2.166 58.466 56.400 -0.166 0.000 0.818 44 E CB -0.302 29.275 29.700 -0.205 0.000 0.749 44 E HN 0.630 nan 8.360 nan 0.000 0.453 45 F N 1.659 121.161 119.950 -0.747 0.000 2.126 45 F HA -0.249 4.317 4.527 0.065 0.000 0.299 45 F C 2.574 178.256 175.800 -0.198 0.000 1.096 45 F CA 1.435 58.982 58.000 -0.756 0.000 1.255 45 F CB 0.067 38.753 39.000 -0.523 0.000 0.997 45 F HN -0.117 nan 8.300 nan 0.000 0.479 46 K N 0.557 120.864 120.400 -0.155 0.000 2.063 46 K HA -0.254 4.106 4.320 0.066 0.000 0.208 46 K C 1.561 178.062 176.600 -0.165 0.000 1.048 46 K CA 2.277 58.462 56.287 -0.171 0.000 0.928 46 K CB -0.353 32.118 32.500 -0.047 0.000 0.713 46 K HN 0.434 nan 8.250 nan 0.000 0.442 47 N N -0.433 118.205 118.700 -0.104 0.000 2.207 47 N HA -0.105 4.674 4.740 0.066 0.000 0.182 47 N C 1.650 177.120 175.510 -0.066 0.000 1.020 47 N CA 0.875 53.883 53.050 -0.069 0.000 0.858 47 N CB -0.214 38.258 38.487 -0.026 0.000 0.991 47 N HN 0.113 nan 8.380 nan 0.000 0.427 48 F N 2.415 122.244 119.950 -0.202 0.000 2.115 48 F HA -0.234 4.332 4.527 0.066 0.000 0.300 48 F C 1.855 177.537 175.800 -0.196 0.000 1.092 48 F CA 1.555 59.453 58.000 -0.169 0.000 1.245 48 F CB 0.022 38.943 39.000 -0.132 0.000 0.995 48 F HN -0.131 nan 8.300 nan 0.000 0.481 49 K N 0.084 120.330 120.400 -0.257 0.000 2.209 49 K HA -0.153 4.207 4.320 0.066 0.000 0.204 49 K C 1.895 178.324 176.600 -0.285 0.000 1.048 49 K CA 1.582 57.671 56.287 -0.329 0.000 0.940 49 K CB -0.105 32.186 32.500 -0.349 0.000 0.729 49 K HN 0.324 nan 8.250 nan 0.000 0.451 50 K N 0.402 120.664 120.400 -0.230 0.000 2.137 50 K HA -0.048 4.312 4.320 0.066 0.000 0.202 50 K C 1.758 178.246 176.600 -0.187 0.000 1.052 50 K CA 0.961 57.144 56.287 -0.174 0.000 0.961 50 K CB 0.196 32.622 32.500 -0.122 0.000 0.741 50 K HN 0.171 nan 8.250 nan 0.000 0.452 51 E N 0.993 121.057 120.200 -0.228 0.000 2.024 51 E HA -0.031 4.359 4.350 0.066 0.000 0.190 51 E C 0.218 176.646 176.600 -0.285 0.000 0.974 51 E CA 0.629 56.904 56.400 -0.209 0.000 0.810 51 E CB 0.188 29.798 29.700 -0.149 0.000 0.775 51 E HN -0.057 nan 8.360 nan 0.000 0.453 52 K N 1.584 121.683 120.400 -0.502 0.000 2.258 52 K HA 0.025 4.385 4.320 0.066 0.000 0.264 52 K C -0.365 175.983 176.600 -0.421 0.000 1.007 52 K CA 0.127 56.092 56.287 -0.537 0.000 0.941 52 K CB 0.557 32.492 32.500 -0.941 0.000 0.966 52 K HN -0.041 nan 8.250 nan 0.000 0.480 53 D N 2.141 122.374 120.400 -0.278 0.000 2.467 53 D HA 0.057 4.736 4.640 0.066 0.000 0.220 53 D C -0.913 175.280 176.300 -0.177 0.000 1.103 53 D CA -0.263 53.615 54.000 -0.203 0.000 0.886 53 D CB 0.378 41.092 40.800 -0.143 0.000 1.025 53 D HN 0.576 nan 8.370 nan 0.000 0.514 54 T N 1.501 115.955 114.554 -0.167 0.000 2.875 54 T HA 0.430 4.819 4.350 0.066 0.000 0.284 54 T C -1.516 173.104 174.700 -0.133 0.000 0.995 54 T CA -1.422 60.624 62.100 -0.091 0.000 1.060 54 T CB 1.743 70.631 68.868 0.033 0.000 0.967 54 T HN 0.073 nan 8.240 nan 0.000 0.476 55 P HA 0.104 nan 4.420 nan 0.000 0.216 55 P C 0.413 177.360 177.300 -0.589 0.000 1.153 55 P CA 1.039 63.813 63.100 -0.543 0.000 0.848 55 P CB 0.002 31.174 31.700 -0.880 0.000 0.787 56 F N -1.743 118.250 119.950 0.070 0.000 2.729 56 F HA 0.253 4.821 4.527 0.068 0.000 0.315 56 F C 0.412 176.277 175.800 0.107 0.000 1.102 56 F CA -0.433 57.615 58.000 0.081 0.000 1.204 56 F CB 0.083 39.138 39.000 0.091 0.000 1.052 56 F HN -0.242 nan 8.300 nan 0.000 0.551 57 E N 0.970 121.299 120.200 0.215 0.000 2.637 57 E HA -0.236 4.154 4.350 0.066 0.000 0.265 57 E C -0.159 176.669 176.600 0.379 0.000 1.073 57 E CA 0.420 56.942 56.400 0.204 0.000 0.778 57 E CB -1.315 28.460 29.700 0.125 0.000 1.362 57 E HN 0.591 nan 8.360 nan 0.000 0.413 58 Q N -0.622 119.444 119.800 0.442 0.000 2.416 58 Q HA 0.694 5.074 4.340 0.066 0.000 0.279 58 Q C -0.290 176.035 176.000 0.541 0.000 1.101 58 Q CA -0.782 55.332 55.803 0.519 0.000 0.830 58 Q CB 2.692 31.668 28.738 0.397 0.000 1.402 58 Q HN 0.120 nan 8.270 nan 0.000 0.445 59 V N -2.253 117.966 119.914 0.508 0.000 3.074 59 V HA 0.701 4.861 4.120 0.066 0.000 0.314 59 V C -2.597 173.779 176.094 0.469 0.000 1.117 59 V CA -2.511 60.068 62.300 0.464 0.000 1.014 59 V CB 1.353 33.411 31.823 0.392 0.000 1.057 59 V HN 0.663 nan 8.190 nan 0.000 0.438 60 P HA 0.404 nan 4.420 nan 0.000 0.269 60 P C -0.786 176.656 177.300 0.237 0.000 1.209 60 P CA 0.217 63.430 63.100 0.189 0.000 0.776 60 P CB 1.064 32.701 31.700 -0.106 0.000 0.876 61 I N 0.733 121.486 120.570 0.306 0.000 2.608 61 I HA 0.514 4.724 4.170 0.066 0.000 0.295 61 I C -1.477 174.863 176.117 0.372 0.000 1.049 61 I CA -1.000 60.498 61.300 0.330 0.000 1.063 61 I CB 2.201 40.443 38.000 0.403 0.000 1.248 61 I HN 0.166 nan 8.210 nan 0.000 0.424 62 L N 5.834 127.212 121.223 0.258 0.000 2.325 62 L HA 0.539 4.918 4.340 0.066 0.000 0.281 62 L C -1.017 175.983 176.870 0.216 0.000 1.004 62 L CA -0.395 54.580 54.840 0.225 0.000 0.823 62 L CB 1.648 43.798 42.059 0.152 0.000 1.236 62 L HN 0.998 nan 8.230 nan 0.000 0.415 63 Q N 5.435 125.390 119.800 0.258 0.000 2.340 63 Q HA 0.464 4.843 4.340 0.066 0.000 0.259 63 Q C -1.345 174.735 176.000 0.134 0.000 0.964 63 Q CA -0.369 55.562 55.803 0.212 0.000 0.900 63 Q CB 1.425 30.356 28.738 0.321 0.000 1.228 63 Q HN 0.697 nan 8.270 nan 0.000 0.449 64 I N 5.670 126.299 120.570 0.098 0.000 2.337 64 I HA 0.295 4.504 4.170 0.066 0.000 0.285 64 I C 1.061 177.221 176.117 0.072 0.000 1.041 64 I CA 0.134 61.487 61.300 0.087 0.000 1.199 64 I CB 0.572 38.637 38.000 0.108 0.000 1.370 64 I HN 1.121 nan 8.210 nan 0.000 0.470 65 G N 6.065 114.904 108.800 0.065 0.000 3.581 65 G HA2 -0.336 3.663 3.960 0.066 0.000 0.336 65 G HA3 -0.336 3.663 3.960 0.066 0.000 0.336 65 G C 0.675 175.610 174.900 0.059 0.000 1.259 65 G CA 0.722 45.854 45.100 0.055 0.000 1.001 65 G HN 0.561 nan 8.290 nan 0.000 0.662 66 D N 0.640 121.069 120.400 0.049 0.000 2.520 66 D HA 0.261 4.940 4.640 0.066 0.000 0.223 66 D C 0.575 176.894 176.300 0.032 0.000 1.186 66 D CA 0.268 54.293 54.000 0.042 0.000 0.821 66 D CB 0.500 41.317 40.800 0.028 0.000 1.072 66 D HN 0.515 nan 8.370 nan 0.000 0.518 67 L N 0.362 121.604 121.223 0.031 0.000 2.276 67 L HA 0.471 4.850 4.340 0.066 0.000 0.286 67 L C -0.130 176.753 176.870 0.022 0.000 1.061 67 L CA -1.091 53.755 54.840 0.010 0.000 0.807 67 L CB 0.140 42.194 42.059 -0.009 0.000 1.177 67 L HN -0.230 nan 8.230 nan 0.000 0.429 68 I N 2.984 123.561 120.570 0.012 0.000 2.363 68 I HA 0.364 4.573 4.170 0.066 0.000 0.292 68 I C -0.274 175.846 176.117 0.004 0.000 1.075 68 I CA -0.165 61.155 61.300 0.033 0.000 1.333 68 I CB -0.152 37.850 38.000 0.003 0.000 1.415 68 I HN 0.466 nan 8.210 nan 0.000 0.502 69 L N 6.499 127.732 121.223 0.016 0.000 2.275 69 L HA 0.831 5.210 4.340 0.066 0.000 0.288 69 L C 0.499 177.399 176.870 0.050 0.000 1.046 69 L CA -0.433 54.390 54.840 -0.028 0.000 0.805 69 L CB 1.142 43.127 42.059 -0.123 0.000 1.193 69 L HN 0.837 nan 8.230 nan 0.000 0.426 70 A N 2.824 125.678 122.820 0.057 0.000 2.309 70 A HA 0.769 5.129 4.320 0.066 0.000 0.317 70 A C -0.983 176.688 177.584 0.145 0.000 1.134 70 A CA -0.443 51.672 52.037 0.130 0.000 0.866 70 A CB 1.185 20.275 19.000 0.150 0.000 1.329 70 A HN 0.629 nan 8.150 nan 0.000 0.477 71 Q N -0.421 119.494 119.800 0.190 0.000 2.667 71 Q HA -0.140 4.240 4.340 0.066 0.000 0.210 71 Q C 1.025 177.090 176.000 0.107 0.000 1.417 71 Q CA 0.816 56.718 55.803 0.164 0.000 0.607 71 Q CB -1.993 26.853 28.738 0.179 0.000 0.739 71 Q HN 1.476 nan 8.270 nan 0.000 0.315 72 S N 1.678 117.430 115.700 0.088 0.000 2.365 72 S HA -0.320 4.189 4.470 0.066 0.000 0.225 72 S C 1.400 176.069 174.600 0.114 0.000 1.039 72 S CA 1.864 60.099 58.200 0.057 0.000 1.033 72 S CB -0.063 63.146 63.200 0.016 0.000 0.887 72 S HN 0.677 nan 8.310 nan 0.000 0.447 73 Q N 1.800 121.704 119.800 0.174 0.000 2.167 73 Q HA 0.200 4.580 4.340 0.066 0.000 0.202 73 Q C 2.480 178.605 176.000 0.208 0.000 0.970 73 Q CA 1.240 57.239 55.803 0.328 0.000 0.855 73 Q CB -0.617 28.278 28.738 0.262 0.000 0.911 73 Q HN 0.721 nan 8.270 nan 0.000 0.438 74 A N 1.388 124.286 122.820 0.130 0.000 1.873 74 A HA -0.129 4.231 4.320 0.066 0.000 0.215 74 A C 2.146 179.775 177.584 0.074 0.000 1.186 74 A CA 1.068 53.165 52.037 0.100 0.000 0.616 74 A CB -0.626 18.432 19.000 0.097 0.000 0.823 74 A HN 0.317 nan 8.150 nan 0.000 0.442 75 I N 0.136 120.736 120.570 0.049 0.000 2.127 75 I HA -0.260 3.949 4.170 0.066 0.000 0.241 75 I C 2.579 178.691 176.117 -0.009 0.000 1.075 75 I CA 1.807 63.118 61.300 0.019 0.000 1.334 75 I CB -0.444 37.548 38.000 -0.012 0.000 1.040 75 I HN 0.346 nan 8.210 nan 0.000 0.405 76 V N 0.089 119.954 119.914 -0.080 0.000 2.594 76 V HA -0.228 3.932 4.120 0.066 0.000 0.253 76 V C 2.463 178.338 176.094 -0.365 0.000 1.069 76 V CA 1.581 63.740 62.300 -0.235 0.000 1.082 76 V CB -0.679 30.949 31.823 -0.326 0.000 0.680 76 V HN 0.334 nan 8.190 nan 0.000 0.469 77 R N -1.411 118.941 120.500 -0.247 0.000 2.073 77 R HA -0.074 4.306 4.340 0.066 0.000 0.229 77 R C 2.272 178.485 176.300 -0.146 0.000 1.120 77 R CA 1.876 57.801 56.100 -0.292 0.000 0.967 77 R CB -0.576 29.675 30.300 -0.081 0.000 0.862 77 R HN 0.734 nan 8.270 nan 0.000 0.436 78 Y N 0.988 121.203 120.300 -0.143 0.000 2.145 78 Y HA -0.245 4.344 4.550 0.066 0.000 0.286 78 Y C 1.847 177.672 175.900 -0.125 0.000 1.145 78 Y CA 1.363 59.401 58.100 -0.104 0.000 1.148 78 Y CB -0.102 38.326 38.460 -0.053 0.000 0.981 78 Y HN -0.057 nan 8.280 nan 0.000 0.507 79 L N -0.310 120.936 121.223 0.039 0.000 2.093 79 L HA -0.183 4.196 4.340 0.066 0.000 0.208 79 L C 2.483 179.312 176.870 -0.067 0.000 1.085 79 L CA 1.842 56.695 54.840 0.022 0.000 0.755 79 L CB -1.500 40.602 42.059 0.072 0.000 0.904 79 L HN 0.213 nan 8.230 nan 0.000 0.435 80 S N -0.270 115.322 115.700 -0.181 0.000 2.402 80 S HA -0.183 4.326 4.470 0.066 0.000 0.229 80 S C 1.823 176.350 174.600 -0.123 0.000 1.021 80 S CA 1.327 59.434 58.200 -0.155 0.000 0.974 80 S CB -0.089 62.882 63.200 -0.380 0.000 0.800 80 S HN 0.562 nan 8.310 nan 0.000 0.484 81 K N 1.455 121.732 120.400 -0.205 0.000 2.167 81 K HA 0.096 4.455 4.320 0.066 0.000 0.203 81 K C 1.885 178.306 176.600 -0.299 0.000 1.052 81 K CA 1.068 57.236 56.287 -0.197 0.000 0.956 81 K CB -0.088 32.300 32.500 -0.187 0.000 0.735 81 K HN -0.055 nan 8.250 nan 0.000 0.451 82 K N 0.162 120.259 120.400 -0.504 0.000 2.155 82 K HA -0.037 4.323 4.320 0.066 0.000 0.203 82 K C 0.222 176.307 176.600 -0.859 0.000 1.052 82 K CA 1.215 57.024 56.287 -0.797 0.000 0.948 82 K CB 0.073 31.871 32.500 -1.171 0.000 0.728 82 K HN 0.405 nan 8.250 nan 0.000 0.448 83 Y N 0.227 120.483 120.300 -0.073 0.000 2.716 83 Y HA 0.288 4.877 4.550 0.066 0.000 0.260 83 Y C -0.231 175.673 175.900 0.007 0.000 1.141 83 Y CA -0.793 57.296 58.100 -0.018 0.000 1.168 83 Y CB 0.186 38.653 38.460 0.011 0.000 1.189 83 Y HN 0.003 nan 8.280 nan 0.000 0.549 84 N N 1.219 119.948 118.700 0.048 0.000 2.725 84 N HA -0.212 4.567 4.740 0.066 0.000 0.249 84 N C -0.053 175.509 175.510 0.086 0.000 1.103 84 N CA 1.451 54.533 53.050 0.053 0.000 0.707 84 N CB -1.796 36.726 38.487 0.058 0.000 1.043 84 N HN 0.744 nan 8.380 nan 0.000 0.553 85 I N -3.078 117.555 120.570 0.105 0.000 3.531 85 I HA 0.366 4.576 4.170 0.066 0.000 0.341 85 I C 1.031 177.254 176.117 0.176 0.000 1.550 85 I CA -0.687 60.684 61.300 0.119 0.000 1.087 85 I CB 0.165 38.243 38.000 0.130 0.000 1.408 85 I HN 0.185 nan 8.210 nan 0.000 0.484 86 C N -0.846 118.548 119.300 0.156 0.000 3.098 86 C HA 0.856 5.356 4.460 0.066 0.000 0.265 86 C C 0.847 175.927 174.990 0.149 0.000 1.572 86 C CA -0.132 59.037 59.018 0.252 0.000 1.788 86 C CB -0.960 26.916 27.740 0.227 0.000 2.982 86 C HN 1.008 nan 8.230 nan 0.000 0.532 87 G N 0.933 109.785 108.800 0.088 0.000 2.675 87 G HA2 -0.035 3.964 3.960 0.066 0.000 0.686 87 G HA3 -0.035 3.964 3.960 0.066 0.000 0.686 87 G C -0.389 174.544 174.900 0.055 0.000 1.215 87 G CA -0.203 44.938 45.100 0.069 0.000 0.777 87 G HN 0.459 nan 8.290 nan 0.000 0.638 88 E N -0.500 119.728 120.200 0.046 0.000 2.501 88 E HA 0.360 4.749 4.350 0.066 0.000 0.200 88 E C 0.966 177.590 176.600 0.039 0.000 1.016 88 E CA 0.520 56.941 56.400 0.035 0.000 0.921 88 E CB 0.483 30.196 29.700 0.021 0.000 1.034 88 E HN 0.867 nan 8.360 nan 0.000 0.468 89 S N -1.614 114.118 115.700 0.052 0.000 2.651 89 S HA 0.286 4.795 4.470 0.066 0.000 0.279 89 S C 0.665 175.294 174.600 0.048 0.000 1.148 89 S CA -0.863 57.364 58.200 0.045 0.000 0.837 89 S CB 1.745 64.975 63.200 0.050 0.000 1.138 89 S HN -0.026 nan 8.310 nan 0.000 0.478 90 E N -0.166 120.052 120.200 0.030 0.000 2.049 90 E HA -0.165 4.225 4.350 0.066 0.000 0.198 90 E C 1.638 178.252 176.600 0.023 0.000 1.007 90 E CA 1.433 57.847 56.400 0.025 0.000 0.809 90 E CB -0.319 29.380 29.700 -0.002 0.000 0.749 90 E HN 0.482 nan 8.360 nan 0.000 0.450 91 L N 1.729 122.944 121.223 -0.013 0.000 1.971 91 L HA -0.261 4.118 4.340 0.066 0.000 0.215 91 L C 1.744 178.577 176.870 -0.061 0.000 1.072 91 L CA 1.886 56.670 54.840 -0.094 0.000 0.758 91 L CB -0.775 41.253 42.059 -0.052 0.000 0.889 91 L HN 0.155 nan 8.230 nan 0.000 0.433 92 N N -1.124 117.643 118.700 0.111 0.000 2.069 92 N HA -0.263 4.517 4.740 0.066 0.000 0.191 92 N C 1.742 177.359 175.510 0.178 0.000 1.031 92 N CA 1.239 54.430 53.050 0.235 0.000 0.852 92 N CB -0.131 38.470 38.487 0.189 0.000 1.018 92 N HN 0.501 nan 8.380 nan 0.000 0.423 93 E N 0.816 121.093 120.200 0.128 0.000 2.097 93 E HA -0.256 4.134 4.350 0.066 0.000 0.196 93 E C 1.857 178.538 176.600 0.135 0.000 1.000 93 E CA 1.019 57.498 56.400 0.132 0.000 0.804 93 E CB -0.199 29.572 29.700 0.118 0.000 0.740 93 E HN 0.379 nan 8.360 nan 0.000 0.454 94 F N 0.530 120.470 119.950 -0.017 0.000 2.102 94 F HA -0.235 4.332 4.527 0.066 0.000 0.298 94 F C 1.747 177.561 175.800 0.024 0.000 1.105 94 F CA 1.514 59.488 58.000 -0.043 0.000 1.239 94 F CB -0.607 38.284 39.000 -0.182 0.000 0.991 94 F HN 0.035 nan 8.300 nan 0.000 0.474 95 Y N 0.989 121.234 120.300 -0.092 0.000 2.081 95 Y HA -0.227 4.362 4.550 0.065 0.000 0.280 95 Y C 2.806 178.567 175.900 -0.232 0.000 1.163 95 Y CA 1.163 59.150 58.100 -0.189 0.000 1.135 95 Y CB -1.669 36.824 38.460 0.054 0.000 0.970 95 Y HN 0.203 nan 8.280 nan 0.000 0.498 96 A N -0.223 122.602 122.820 0.008 0.000 1.948 96 A HA -0.262 4.098 4.320 0.066 0.000 0.220 96 A C 2.148 179.584 177.584 -0.247 0.000 1.177 96 A CA 2.108 54.022 52.037 -0.204 0.000 0.636 96 A CB -0.865 17.976 19.000 -0.266 0.000 0.815 96 A HN 0.484 nan 8.150 nan 0.000 0.449 97 D N -0.678 119.674 120.400 -0.080 0.000 2.077 97 D HA -0.182 4.498 4.640 0.066 0.000 0.196 97 D C 1.975 178.230 176.300 -0.074 0.000 0.986 97 D CA 1.655 55.685 54.000 0.051 0.000 0.829 97 D CB -0.383 40.449 40.800 0.053 0.000 0.983 97 D HN 0.397 nan 8.370 nan 0.000 0.453 98 M N -0.059 119.329 119.600 -0.353 0.000 2.082 98 M HA -0.234 4.286 4.480 0.066 0.000 0.258 98 M C 2.191 178.438 176.300 -0.088 0.000 1.069 98 M CA 1.425 56.541 55.300 -0.307 0.000 1.102 98 M CB -0.234 32.030 32.600 -0.559 0.000 1.336 98 M HN 0.032 nan 8.290 nan 0.000 0.404 99 I N -0.135 120.389 120.570 -0.076 0.000 2.226 99 I HA -0.292 3.917 4.170 0.066 0.000 0.245 99 I C 2.205 178.360 176.117 0.064 0.000 1.100 99 I CA 1.161 62.447 61.300 -0.024 0.000 1.374 99 I CB -0.613 37.254 38.000 -0.221 0.000 1.057 99 I HN 0.284 nan 8.210 nan 0.000 0.413 100 F N 0.916 120.781 119.950 -0.141 0.000 2.171 100 F HA -0.268 4.300 4.527 0.068 0.000 0.300 100 F C 2.471 178.285 175.800 0.024 0.000 1.090 100 F CA 0.962 58.936 58.000 -0.043 0.000 1.293 100 F CB -0.770 38.271 39.000 0.068 0.000 1.013 100 F HN 0.126 nan 8.300 nan 0.000 0.486 101 C N 0.162 119.422 119.300 -0.066 0.000 2.425 101 C HA -0.084 4.416 4.460 0.066 0.000 0.277 101 C C 3.107 178.041 174.990 -0.093 0.000 1.280 101 C CA 1.305 60.232 59.018 -0.152 0.000 1.744 101 C CB -1.860 25.845 27.740 -0.059 0.000 1.989 101 C HN 0.659 nan 8.230 nan 0.000 0.491 102 G N -0.073 108.753 108.800 0.042 0.000 2.394 102 G HA2 -0.090 3.909 3.960 0.066 0.000 0.215 102 G HA3 -0.090 3.909 3.960 0.066 0.000 0.215 102 G C 1.688 176.562 174.900 -0.043 0.000 1.165 102 G CA 1.017 46.200 45.100 0.138 0.000 0.784 102 G HN 0.369 nan 8.290 nan 0.000 0.535 103 V N 0.923 120.907 119.914 0.116 0.000 2.282 103 V HA -0.324 3.835 4.120 0.066 0.000 0.249 103 V C 2.929 179.000 176.094 -0.039 0.000 1.057 103 V CA 2.433 64.783 62.300 0.082 0.000 1.032 103 V CB -0.709 31.202 31.823 0.146 0.000 0.645 103 V HN 0.458 nan 8.190 nan 0.000 0.447 104 Q N -0.662 119.044 119.800 -0.157 0.000 2.181 104 Q HA -0.272 4.107 4.340 0.066 0.000 0.205 104 Q C 2.016 177.962 176.000 -0.090 0.000 0.980 104 Q CA 1.960 57.672 55.803 -0.151 0.000 0.862 104 Q CB -0.246 28.296 28.738 -0.327 0.000 0.905 104 Q HN 0.732 nan 8.270 nan 0.000 0.429 105 D N 0.480 120.756 120.400 -0.206 0.000 2.106 105 D HA -0.131 4.549 4.640 0.066 0.000 0.203 105 D C 1.633 177.757 176.300 -0.294 0.000 0.977 105 D CA 0.557 54.420 54.000 -0.229 0.000 0.844 105 D CB -0.072 40.580 40.800 -0.246 0.000 1.002 105 D HN 0.142 nan 8.370 nan 0.000 0.461 106 I N 0.182 120.318 120.570 -0.724 0.000 2.335 106 I HA -0.207 4.003 4.170 0.066 0.000 0.251 106 I C 2.144 178.237 176.117 -0.040 0.000 1.129 106 I CA 1.688 62.647 61.300 -0.569 0.000 1.402 106 I CB -0.508 36.972 38.000 -0.867 0.000 1.069 106 I HN 0.205 nan 8.210 nan 0.000 0.424 107 H N -1.718 117.285 119.070 -0.112 0.000 2.353 107 H HA -0.255 4.340 4.556 0.066 0.000 0.300 107 H C 2.126 177.512 175.328 0.097 0.000 1.090 107 H CA 1.644 57.698 56.048 0.010 0.000 1.327 107 H CB -0.078 29.681 29.762 -0.005 0.000 1.383 107 H HN 0.482 nan 8.280 nan 0.000 0.508 108 Y N 1.695 122.023 120.300 0.046 0.000 2.097 108 Y HA -0.243 4.342 4.550 0.060 0.000 0.282 108 Y C 2.391 178.301 175.900 0.017 0.000 1.152 108 Y CA 1.817 59.908 58.100 -0.013 0.000 1.136 108 Y CB -0.069 38.363 38.460 -0.047 0.000 0.975 108 Y HN 0.021 nan 8.280 nan 0.000 0.498 109 K N -0.722 119.807 120.400 0.215 0.000 2.113 109 K HA -0.247 4.113 4.320 0.066 0.000 0.208 109 K C 2.025 178.641 176.600 0.027 0.000 1.047 109 K CA 1.853 58.241 56.287 0.169 0.000 0.928 109 K CB -0.564 32.090 32.500 0.258 0.000 0.716 109 K HN 0.423 nan 8.250 nan 0.000 0.446 110 F N 1.951 121.848 119.950 -0.089 0.000 2.113 110 F HA -0.145 4.426 4.527 0.074 0.000 0.297 110 F C 1.177 176.781 175.800 -0.326 0.000 1.103 110 F CA 1.435 59.219 58.000 -0.360 0.000 1.248 110 F CB -0.189 38.745 39.000 -0.111 0.000 0.999 110 F HN -0.054 nan 8.300 nan 0.000 0.475 111 N N 0.454 118.943 118.700 -0.351 0.000 2.551 111 N HA -0.084 4.696 4.740 0.066 0.000 0.199 111 N C 0.531 175.745 175.510 -0.494 0.000 1.277 111 N CA 0.245 52.995 53.050 -0.500 0.000 0.870 111 N CB -0.272 38.032 38.487 -0.303 0.000 1.028 111 N HN 0.262 nan 8.380 nan 0.000 0.452 112 N N -0.737 117.693 118.700 -0.450 0.000 2.166 112 N HA -0.005 4.775 4.740 0.066 0.000 0.213 112 N C -0.702 174.663 175.510 -0.242 0.000 1.222 112 N CA 0.062 52.917 53.050 -0.326 0.000 0.900 112 N CB 0.620 38.955 38.487 -0.254 0.000 1.055 112 N HN 0.102 nan 8.380 nan 0.000 0.515 113 T N -0.587 113.755 114.554 -0.352 0.000 2.829 113 T HA 0.686 5.076 4.350 0.066 0.000 0.282 113 T C -0.281 174.278 174.700 -0.234 0.000 0.990 113 T CA -0.614 61.326 62.100 -0.267 0.000 1.028 113 T CB 1.354 70.023 68.868 -0.331 0.000 0.951 113 T HN 0.318 nan 8.240 nan 0.000 0.460 114 N N 2.635 121.280 118.700 -0.092 0.000 3.020 114 N HA 0.303 5.083 4.740 0.066 0.000 0.248 114 N C 0.381 175.915 175.510 0.039 0.000 1.480 114 N CA -1.106 51.924 53.050 -0.034 0.000 0.874 114 N CB 0.164 38.614 38.487 -0.062 0.000 1.433 114 N HN 0.290 nan 8.380 nan 0.000 0.530 115 L N -0.358 120.904 121.223 0.065 0.000 1.971 115 L HA -0.008 4.371 4.340 0.066 0.000 0.215 115 L C 1.746 178.668 176.870 0.087 0.000 1.072 115 L CA 1.907 56.792 54.840 0.074 0.000 0.758 115 L CB -1.230 40.877 42.059 0.081 0.000 0.889 115 L HN 0.785 nan 8.230 nan 0.000 0.433 116 F N 0.797 120.731 119.950 -0.027 0.000 2.069 116 F HA -0.267 4.258 4.527 -0.002 0.000 0.298 116 F C 2.476 178.262 175.800 -0.024 0.000 1.113 116 F CA 1.823 59.807 58.000 -0.026 0.000 1.214 116 F CB -0.114 38.866 39.000 -0.033 0.000 0.978 116 F HN 0.048 nan 8.300 nan 0.000 0.474 117 K N 0.505 121.037 120.400 0.219 0.000 2.442 117 K HA -0.000 4.359 4.320 0.066 0.000 0.199 117 K C 1.019 177.628 176.600 0.015 0.000 1.044 117 K CA 0.621 56.973 56.287 0.108 0.000 0.941 117 K CB -0.477 32.072 32.500 0.082 0.000 0.759 117 K HN 0.378 nan 8.250 nan 0.000 0.472 118 A N 2.055 124.871 122.820 -0.007 0.000 2.783 118 A HA -0.248 4.112 4.320 0.066 0.000 0.292 118 A C 0.572 178.155 177.584 -0.003 0.000 1.495 118 A CA 1.472 53.495 52.037 -0.023 0.000 0.787 118 A CB -2.574 16.391 19.000 -0.058 0.000 1.017 118 A HN 0.837 nan 8.150 nan 0.000 0.516 119 N N -1.925 116.782 118.700 0.011 0.000 2.204 119 N HA 0.181 4.960 4.740 0.066 0.000 0.219 119 N C 0.886 176.421 175.510 0.042 0.000 1.151 119 N CA 0.195 53.264 53.050 0.031 0.000 0.867 119 N CB 0.245 38.757 38.487 0.041 0.000 1.043 119 N HN 0.644 nan 8.380 nan 0.000 0.516 120 E N 1.041 121.242 120.200 0.001 0.000 2.072 120 E HA -0.167 4.222 4.350 0.066 0.000 0.191 120 E C 1.902 178.479 176.600 -0.038 0.000 0.985 120 E CA 1.983 58.345 56.400 -0.063 0.000 0.801 120 E CB -0.045 29.586 29.700 -0.115 0.000 0.750 120 E HN 0.545 nan 8.360 nan 0.000 0.452 121 T N -0.540 114.002 114.554 -0.021 0.000 2.904 121 T HA -0.137 4.253 4.350 0.066 0.000 0.267 121 T C 2.243 176.955 174.700 0.020 0.000 1.059 121 T CA 1.643 63.735 62.100 -0.014 0.000 1.137 121 T CB -0.673 68.187 68.868 -0.014 0.000 0.879 121 T HN 0.233 nan 8.240 nan 0.000 0.467 122 T N -0.393 114.191 114.554 0.050 0.000 2.777 122 T HA -0.040 4.350 4.350 0.066 0.000 0.266 122 T C 1.633 176.390 174.700 0.096 0.000 1.040 122 T CA 0.939 63.077 62.100 0.063 0.000 1.141 122 T CB -1.031 67.879 68.868 0.069 0.000 0.868 122 T HN 0.378 nan 8.240 nan 0.000 0.444 123 F N 2.152 122.099 119.950 -0.004 0.000 2.069 123 F HA 0.051 4.618 4.527 0.066 0.000 0.298 123 F C 2.013 177.819 175.800 0.009 0.000 1.113 123 F CA 1.296 59.309 58.000 0.022 0.000 1.214 123 F CB -0.382 38.633 39.000 0.026 0.000 0.978 123 F HN 0.061 nan 8.300 nan 0.000 0.474 124 L N 0.122 121.348 121.223 0.006 0.000 2.201 124 L HA -0.183 4.197 4.340 0.066 0.000 0.212 124 L C 1.320 178.137 176.870 -0.089 0.000 1.105 124 L CA 0.984 55.770 54.840 -0.090 0.000 0.775 124 L CB -0.589 41.440 42.059 -0.050 0.000 0.913 124 L HN 0.226 nan 8.230 nan 0.000 0.440 125 N N -1.183 117.484 118.700 -0.054 0.000 2.254 125 N HA 0.026 4.806 4.740 0.066 0.000 0.190 125 N C 0.947 176.437 175.510 -0.034 0.000 1.107 125 N CA 0.349 53.381 53.050 -0.030 0.000 0.869 125 N CB 0.979 39.460 38.487 -0.011 0.000 0.983 125 N HN 0.383 nan 8.380 nan 0.000 0.487 126 E N -0.465 119.701 120.200 -0.057 0.000 3.590 126 E HA 0.092 4.482 4.350 0.066 0.000 0.223 126 E C 0.324 176.896 176.600 -0.047 0.000 1.195 126 E CA 0.061 56.440 56.400 -0.035 0.000 1.670 126 E CB 0.335 30.038 29.700 0.006 0.000 1.578 126 E HN -0.056 nan 8.360 nan 0.000 0.763 127 D N 1.562 121.923 120.400 -0.065 0.000 2.077 127 D HA -0.110 4.569 4.640 0.066 0.000 0.196 127 D C 1.847 178.092 176.300 -0.091 0.000 0.986 127 D CA 0.707 54.711 54.000 0.005 0.000 0.829 127 D CB 0.046 40.892 40.800 0.075 0.000 0.983 127 D HN -0.025 nan 8.370 nan 0.000 0.453 128 L N 0.721 121.639 121.223 -0.509 0.000 1.990 128 L HA -0.121 4.259 4.340 0.066 0.000 0.213 128 L C -0.784 175.977 176.870 -0.181 0.000 1.072 128 L CA 2.127 56.703 54.840 -0.439 0.000 0.755 128 L CB -1.611 40.051 42.059 -0.661 0.000 0.889 128 L HN 0.050 nan 8.230 nan 0.000 0.432 129 P HA -0.176 nan 4.420 nan 0.000 0.218 129 P C 1.467 178.672 177.300 -0.158 0.000 1.149 129 P CA 1.449 64.509 63.100 -0.067 0.000 0.817 129 P CB -0.039 31.684 31.700 0.037 0.000 0.785 130 K N -1.444 118.832 120.400 -0.207 0.000 2.057 130 K HA -0.134 4.226 4.320 0.066 0.000 0.206 130 K C 1.784 177.887 176.600 -0.828 0.000 1.050 130 K CA 1.370 57.383 56.287 -0.455 0.000 0.935 130 K CB -0.459 31.842 32.500 -0.333 0.000 0.715 130 K HN 0.065 nan 8.250 nan 0.000 0.439 131 W N 0.633 121.656 121.300 -0.463 0.000 2.476 131 W HA 0.015 4.714 4.660 0.064 0.000 0.281 131 W C 2.305 178.573 176.519 -0.418 0.000 1.230 131 W CA 0.724 57.834 57.345 -0.392 0.000 1.287 131 W CB -0.095 29.290 29.460 -0.126 0.000 1.108 131 W HN 0.008 nan 8.180 nan 0.000 0.567 132 S N 0.001 115.599 115.700 -0.170 0.000 2.419 132 S HA -0.131 4.378 4.470 0.066 0.000 0.233 132 S C 2.066 176.309 174.600 -0.594 0.000 1.016 132 S CA 1.331 59.236 58.200 -0.490 0.000 0.974 132 S CB -0.904 61.488 63.200 -1.347 0.000 0.786 132 S HN 0.441 nan 8.310 nan 0.000 0.492 133 G N 0.396 108.932 108.800 -0.441 0.000 2.402 133 G HA2 -0.171 3.829 3.960 0.066 0.000 0.216 133 G HA3 -0.171 3.829 3.960 0.066 0.000 0.216 133 G C 1.070 175.868 174.900 -0.170 0.000 1.162 133 G CA 0.587 45.607 45.100 -0.133 0.000 0.777 133 G HN 0.491 nan 8.290 nan 0.000 0.539 134 Y N 0.227 120.381 120.300 -0.244 0.000 2.181 134 Y HA 0.073 4.662 4.550 0.064 0.000 0.288 134 Y C 2.514 178.346 175.900 -0.112 0.000 1.146 134 Y CA 0.428 58.349 58.100 -0.299 0.000 1.164 134 Y CB -0.943 37.152 38.460 -0.609 0.000 0.982 134 Y HN 0.241 nan 8.280 nan 0.000 0.515 135 F N -0.183 119.906 119.950 0.232 0.000 2.234 135 F HA -0.148 4.418 4.527 0.065 0.000 0.299 135 F C 2.363 178.267 175.800 0.174 0.000 1.087 135 F CA 0.972 59.134 58.000 0.270 0.000 1.340 135 F CB -0.130 39.022 39.000 0.254 0.000 1.031 135 F HN 0.015 nan 8.300 nan 0.000 0.500 136 E N 1.030 121.381 120.200 0.251 0.000 2.031 136 E HA -0.180 4.209 4.350 0.066 0.000 0.193 136 E C 2.085 178.743 176.600 0.097 0.000 0.994 136 E CA 1.376 57.870 56.400 0.156 0.000 0.800 136 E CB -0.003 29.850 29.700 0.256 0.000 0.752 136 E HN -0.060 nan 8.360 nan 0.000 0.447 137 K N 0.282 120.748 120.400 0.110 0.000 2.026 137 K HA -0.084 4.275 4.320 0.066 0.000 0.208 137 K C 2.345 178.992 176.600 0.077 0.000 1.048 137 K CA 1.014 57.346 56.287 0.075 0.000 0.929 137 K CB -0.875 31.667 32.500 0.070 0.000 0.713 137 K HN 0.239 nan 8.250 nan 0.000 0.439 138 L N 0.657 121.962 121.223 0.137 0.000 2.043 138 L HA -0.214 4.166 4.340 0.066 0.000 0.212 138 L C 2.454 179.387 176.870 0.105 0.000 1.075 138 L CA 1.151 56.088 54.840 0.161 0.000 0.752 138 L CB -0.507 41.748 42.059 0.326 0.000 0.891 138 L HN 0.092 nan 8.230 nan 0.000 0.432 139 L N -0.592 120.643 121.223 0.020 0.000 2.056 139 L HA -0.235 4.144 4.340 0.066 0.000 0.207 139 L C 2.669 179.470 176.870 -0.116 0.000 1.078 139 L CA 1.255 55.978 54.840 -0.196 0.000 0.749 139 L CB -0.385 41.445 42.059 -0.382 0.000 0.901 139 L HN 0.214 nan 8.230 nan 0.000 0.433 140 K N 0.489 120.856 120.400 -0.055 0.000 2.026 140 K HA -0.220 4.140 4.320 0.066 0.000 0.208 140 K C 2.147 178.788 176.600 0.068 0.000 1.048 140 K CA 1.455 57.753 56.287 0.018 0.000 0.929 140 K CB 0.022 32.533 32.500 0.019 0.000 0.713 140 K HN 0.053 nan 8.250 nan 0.000 0.439 141 K N -0.014 120.409 120.400 0.039 0.000 2.218 141 K HA -0.199 4.161 4.320 0.066 0.000 0.205 141 K C 1.708 178.330 176.600 0.037 0.000 1.046 141 K CA 1.681 57.985 56.287 0.028 0.000 0.933 141 K CB -0.075 32.425 32.500 -0.001 0.000 0.728 141 K HN 0.154 nan 8.250 nan 0.000 0.454 142 N N -0.030 118.701 118.700 0.052 0.000 2.436 142 N HA -0.092 4.687 4.740 0.066 0.000 0.178 142 N C 0.133 175.724 175.510 0.135 0.000 1.026 142 N CA 0.124 53.218 53.050 0.074 0.000 0.880 142 N CB 0.176 38.705 38.487 0.071 0.000 1.061 142 N HN 0.168 nan 8.380 nan 0.000 0.434 143 H N -0.010 119.055 119.070 -0.008 0.000 2.899 143 H HA 0.396 4.992 4.556 0.066 0.000 0.303 143 H C -1.008 174.330 175.328 0.016 0.000 1.042 143 H CA 0.429 56.482 56.048 0.009 0.000 1.479 143 H CB -0.522 29.232 29.762 -0.012 0.000 1.493 143 H HN 0.217 nan 8.280 nan 0.000 0.534 144 T N 2.042 116.552 114.554 -0.072 0.000 2.833 144 T HA 0.617 5.007 4.350 0.066 0.000 0.297 144 T C 0.498 175.113 174.700 -0.142 0.000 1.015 144 T CA 0.217 62.243 62.100 -0.123 0.000 0.963 144 T CB -0.457 68.393 68.868 -0.030 0.000 0.955 144 T HN 1.370 nan 8.240 nan 0.000 0.449 152 Y N 0.153 120.414 120.300 -0.064 0.000 2.485 152 Y HA 0.375 4.965 4.550 0.066 0.000 0.345 152 Y C -0.036 175.826 175.900 -0.063 0.000 0.998 152 Y CA -1.477 56.609 58.100 -0.023 0.000 1.059 152 Y CB 0.917 39.390 38.460 0.022 0.000 1.234 152 Y HN 0.138 nan 8.280 nan 0.000 0.461 153 F N 0.174 120.280 119.950 0.260 0.000 2.128 153 F HA 0.037 4.604 4.527 0.067 0.000 0.295 153 F C 0.430 176.279 175.800 0.082 0.000 1.100 153 F CA 1.033 59.097 58.000 0.106 0.000 1.260 153 F CB 0.326 39.350 39.000 0.041 0.000 1.009 153 F HN 0.096 nan 8.300 nan 0.000 0.476 154 V N -0.220 119.866 119.914 0.286 0.000 2.531 154 V HA 0.579 4.739 4.120 0.066 0.000 0.301 154 V C 0.510 176.673 176.094 0.115 0.000 1.034 154 V CA -0.424 61.984 62.300 0.180 0.000 0.865 154 V CB 0.648 32.562 31.823 0.152 0.000 0.995 154 V HN 0.566 nan 8.190 nan 0.000 0.424 155 G N 4.756 113.624 108.800 0.114 0.000 2.622 155 G HA2 -0.366 3.634 3.960 0.066 0.000 0.307 155 G HA3 -0.366 3.634 3.960 0.066 0.000 0.307 155 G C 0.655 175.580 174.900 0.041 0.000 1.226 155 G CA 1.093 46.234 45.100 0.069 0.000 0.997 155 G HN 0.746 nan 8.290 nan 0.000 0.551 156 N N 0.608 119.265 118.700 -0.071 0.000 2.143 156 N HA 0.193 4.972 4.740 0.066 0.000 0.222 156 N C 0.154 175.399 175.510 -0.441 0.000 1.264 156 N CA 0.113 53.107 53.050 -0.094 0.000 0.897 156 N CB 0.410 38.875 38.487 -0.037 0.000 1.092 156 N HN 0.505 nan 8.380 nan 0.000 0.516 157 N N -0.352 117.886 118.700 -0.770 0.000 2.853 157 N HA 0.344 5.124 4.740 0.066 0.000 0.258 157 N C -1.680 173.250 175.510 -0.968 0.000 1.444 157 N CA -0.648 51.865 53.050 -0.895 0.000 0.837 157 N CB 2.223 40.529 38.487 -0.301 0.000 1.489 157 N HN -0.070 nan 8.380 nan 0.000 0.529 158 L N 1.330 122.276 121.223 -0.462 0.000 2.455 158 L HA 0.304 4.684 4.340 0.066 0.000 0.272 158 L C -0.017 176.786 176.870 -0.113 0.000 1.174 158 L CA 0.688 55.441 54.840 -0.145 0.000 0.869 158 L CB 0.083 42.048 42.059 -0.157 0.000 1.130 158 L HN 0.707 nan 8.230 nan 0.000 0.474 159 T N 0.452 114.980 114.554 -0.043 0.000 2.926 159 T HA 0.300 4.690 4.350 0.066 0.000 0.289 159 T C 0.800 175.478 174.700 -0.037 0.000 1.054 159 T CA -0.010 62.080 62.100 -0.017 0.000 1.015 159 T CB 0.774 69.617 68.868 -0.042 0.000 1.167 159 T HN 0.562 nan 8.240 nan 0.000 0.526 160 Y N 0.246 120.481 120.300 -0.109 0.000 2.403 160 Y HA 0.203 4.792 4.550 0.065 0.000 0.291 160 Y C 2.416 178.211 175.900 -0.175 0.000 1.143 160 Y CA 0.604 58.594 58.100 -0.183 0.000 1.257 160 Y CB -1.130 37.170 38.460 -0.265 0.000 0.984 160 Y HN 0.693 nan 8.280 nan 0.000 0.550 161 A N 1.317 123.765 122.820 -0.619 0.000 1.940 161 A HA -0.214 4.145 4.320 0.066 0.000 0.219 161 A C 1.938 179.435 177.584 -0.145 0.000 1.176 161 A CA 1.923 53.693 52.037 -0.445 0.000 0.631 161 A CB -0.785 17.944 19.000 -0.452 0.000 0.814 161 A HN 0.605 nan 8.150 nan 0.000 0.446 162 D N 0.000 120.472 120.400 0.120 0.000 2.117 162 D HA -0.117 4.563 4.640 0.066 0.000 0.197 162 D C 1.923 178.417 176.300 0.322 0.000 0.987 162 D CA 1.346 55.623 54.000 0.462 0.000 0.829 162 D CB -0.192 40.865 40.800 0.428 0.000 0.961 162 D HN 0.492 nan 8.370 nan 0.000 0.460 163 L N 0.812 122.099 121.223 0.106 0.000 2.131 163 L HA -0.012 4.367 4.340 0.066 0.000 0.206 163 L C 2.692 179.649 176.870 0.146 0.000 1.087 163 L CA 0.660 55.558 54.840 0.096 0.000 0.767 163 L CB -0.401 41.634 42.059 -0.039 0.000 0.917 163 L HN -0.079 nan 8.230 nan 0.000 0.441 164 A N 0.240 123.081 122.820 0.035 0.000 1.865 164 A HA -0.188 4.172 4.320 0.066 0.000 0.217 164 A C 2.366 179.978 177.584 0.047 0.000 1.191 164 A CA 2.182 54.251 52.037 0.055 0.000 0.623 164 A CB -1.013 18.010 19.000 0.038 0.000 0.826 164 A HN 0.159 nan 8.150 nan 0.000 0.444 165 V N -1.134 118.759 119.914 -0.035 0.000 2.332 165 V HA -0.264 3.896 4.120 0.066 0.000 0.248 165 V C 2.309 178.472 176.094 0.114 0.000 1.055 165 V CA 2.242 64.471 62.300 -0.119 0.000 1.038 165 V CB -1.001 30.637 31.823 -0.309 0.000 0.651 165 V HN 0.644 nan 8.190 nan 0.000 0.450 166 F N 2.071 122.096 119.950 0.125 0.000 2.102 166 F HA -0.240 4.327 4.527 0.067 0.000 0.298 166 F C 2.326 178.170 175.800 0.073 0.000 1.105 166 F CA 2.293 60.378 58.000 0.142 0.000 1.239 166 F CB -0.521 38.561 39.000 0.136 0.000 0.991 166 F HN 0.275 nan 8.300 nan 0.000 0.474 167 N N 0.598 119.423 118.700 0.209 0.000 2.069 167 N HA -0.257 4.522 4.740 0.066 0.000 0.191 167 N C 1.876 177.257 175.510 -0.216 0.000 1.031 167 N CA 1.914 55.001 53.050 0.060 0.000 0.852 167 N CB -0.565 38.017 38.487 0.158 0.000 1.018 167 N HN 0.430 nan 8.380 nan 0.000 0.423 168 L N -0.371 120.675 121.223 -0.295 0.000 1.971 168 L HA -0.194 4.186 4.340 0.066 0.000 0.215 168 L C 1.761 178.288 176.870 -0.570 0.000 1.072 168 L CA 1.827 56.290 54.840 -0.629 0.000 0.758 168 L CB -1.169 40.573 42.059 -0.528 0.000 0.889 168 L HN 0.289 nan 8.230 nan 0.000 0.433 169 Y N -0.191 119.881 120.300 -0.381 0.000 2.242 169 Y HA -0.203 4.388 4.550 0.069 0.000 0.291 169 Y C 2.460 178.141 175.900 -0.365 0.000 1.137 169 Y CA 1.655 59.562 58.100 -0.321 0.000 1.181 169 Y CB -0.650 37.675 38.460 -0.225 0.000 0.989 169 Y HN 0.432 nan 8.280 nan 0.000 0.527 170 D N 0.039 120.209 120.400 -0.383 0.000 2.116 170 D HA -0.233 4.447 4.640 0.066 0.000 0.193 170 D C 1.862 178.012 176.300 -0.249 0.000 0.998 170 D CA 1.747 55.514 54.000 -0.388 0.000 0.836 170 D CB -0.224 40.225 40.800 -0.586 0.000 0.951 170 D HN 0.216 nan 8.370 nan 0.000 0.449 171 D N -0.581 119.643 120.400 -0.294 0.000 2.117 171 D HA -0.117 4.562 4.640 0.066 0.000 0.197 171 D C 2.111 178.139 176.300 -0.455 0.000 0.987 171 D CA 0.864 54.697 54.000 -0.279 0.000 0.829 171 D CB -0.244 40.400 40.800 -0.261 0.000 0.961 171 D HN 0.368 nan 8.370 nan 0.000 0.460 172 I N 0.131 120.313 120.570 -0.646 0.000 2.394 172 I HA -0.150 4.060 4.170 0.066 0.000 0.251 172 I C 1.996 178.004 176.117 -0.182 0.000 1.136 172 I CA 0.849 61.754 61.300 -0.658 0.000 1.425 172 I CB -0.119 37.574 38.000 -0.513 0.000 1.079 172 I HN -0.022 nan 8.210 nan 0.000 0.425 173 E N 0.094 120.221 120.200 -0.122 0.000 2.347 173 E HA -0.156 4.234 4.350 0.066 0.000 0.196 173 E C 2.079 178.670 176.600 -0.015 0.000 1.008 173 E CA 1.465 57.855 56.400 -0.017 0.000 0.852 173 E CB 0.016 29.711 29.700 -0.009 0.000 0.783 173 E HN 0.564 nan 8.360 nan 0.000 0.505 174 T N -1.459 113.066 114.554 -0.049 0.000 2.951 174 T HA -0.067 4.322 4.350 0.066 0.000 0.268 174 T C 1.837 176.517 174.700 -0.034 0.000 1.073 174 T CA 0.894 62.981 62.100 -0.022 0.000 1.134 174 T CB 0.105 68.966 68.868 -0.010 0.000 0.884 174 T HN -0.034 nan 8.240 nan 0.000 0.479 175 K N -0.670 119.680 120.400 -0.082 0.000 2.287 175 K HA 0.253 4.612 4.320 0.066 0.000 0.199 175 K C -0.497 175.969 176.600 -0.223 0.000 1.061 175 K CA 0.035 56.162 56.287 -0.266 0.000 0.976 175 K CB 0.519 32.698 32.500 -0.536 0.000 0.898 175 K HN 0.476 nan 8.250 nan 0.000 0.492 176 Y N -0.020 120.379 120.300 0.164 0.000 2.462 176 Y HA 0.213 4.800 4.550 0.062 0.000 0.346 176 Y C -1.776 174.195 175.900 0.119 0.000 0.976 176 Y CA -2.796 55.399 58.100 0.158 0.000 1.044 176 Y CB 1.690 40.297 38.460 0.244 0.000 1.230 176 Y HN -0.052 nan 8.280 nan 0.000 0.455 177 P HA -0.340 nan 4.420 nan 0.000 0.214 177 P C 0.044 177.447 177.300 0.173 0.000 1.099 177 P CA 2.332 65.539 63.100 0.177 0.000 0.976 177 P CB -0.126 31.660 31.700 0.145 0.000 0.774 178 S N -2.421 113.394 115.700 0.192 0.000 3.024 178 S HA -0.112 4.398 4.470 0.066 0.000 0.819 178 S C -0.013 174.681 174.600 0.157 0.000 0.863 178 S CA 0.113 58.423 58.200 0.184 0.000 1.423 178 S CB -1.411 61.914 63.200 0.208 0.000 1.032 178 S HN 0.197 nan 8.310 nan 0.000 0.510 179 S N 5.431 121.227 115.700 0.160 0.000 2.562 179 S HA 0.498 5.007 4.470 0.066 0.000 0.281 179 S C 1.178 175.918 174.600 0.233 0.000 1.333 179 S CA -0.171 58.137 58.200 0.179 0.000 1.052 179 S CB 1.083 64.405 63.200 0.203 0.000 0.884 179 S HN 0.715 nan 8.310 nan 0.000 0.506 180 L N 1.342 122.690 121.223 0.209 0.000 3.699 180 L HA 0.164 4.544 4.340 0.066 0.000 0.344 180 L C 1.098 178.073 176.870 0.176 0.000 1.196 180 L CA 0.116 55.090 54.840 0.223 0.000 1.202 180 L CB 0.135 42.243 42.059 0.082 0.000 1.592 180 L HN 0.422 nan 8.230 nan 0.000 0.631 181 K N 0.576 121.033 120.400 0.094 0.000 2.211 181 K HA 0.011 4.370 4.320 0.066 0.000 0.203 181 K C 1.461 178.003 176.600 -0.097 0.000 1.050 181 K CA 0.985 57.274 56.287 0.004 0.000 0.945 181 K CB -0.128 32.370 32.500 -0.004 0.000 0.732 181 K HN 0.234 nan 8.250 nan 0.000 0.451 182 N N 0.128 118.708 118.700 -0.200 0.000 2.515 182 N HA -0.054 4.726 4.740 0.066 0.000 0.185 182 N C -0.497 174.431 175.510 -0.969 0.000 1.109 182 N CA 0.620 53.308 53.050 -0.604 0.000 0.903 182 N CB 0.151 38.141 38.487 -0.828 0.000 0.969 182 N HN 0.146 nan 8.380 nan 0.000 0.450 183 F N 0.746 120.664 119.950 -0.054 0.000 2.531 183 F HA 0.361 4.928 4.527 0.067 0.000 0.333 183 F C -1.615 174.128 175.800 -0.095 0.000 1.292 183 F CA -2.072 55.884 58.000 -0.072 0.000 1.184 183 F CB 1.646 40.606 39.000 -0.067 0.000 1.426 183 F HN -0.173 nan 8.300 nan 0.000 0.559 184 P HA -0.158 nan 4.420 nan 0.000 0.217 184 P C 1.646 178.892 177.300 -0.090 0.000 1.150 184 P CA 1.414 64.478 63.100 -0.059 0.000 0.832 184 P CB 0.595 32.244 31.700 -0.084 0.000 0.787 185 L N -1.513 119.641 121.223 -0.115 0.000 2.141 185 L HA -0.114 4.266 4.340 0.066 0.000 0.209 185 L C 2.654 179.415 176.870 -0.180 0.000 1.094 185 L CA 0.716 55.430 54.840 -0.209 0.000 0.763 185 L CB -0.907 40.992 42.059 -0.267 0.000 0.908 185 L HN -0.027 nan 8.230 nan 0.000 0.437 186 L N 0.227 121.392 121.223 -0.097 0.000 2.109 186 L HA -0.175 4.205 4.340 0.066 0.000 0.207 186 L C 2.513 179.323 176.870 -0.099 0.000 1.086 186 L CA 1.706 56.467 54.840 -0.131 0.000 0.760 186 L CB -0.468 41.507 42.059 -0.139 0.000 0.910 186 L HN 0.090 nan 8.230 nan 0.000 0.437 187 K N -0.663 119.703 120.400 -0.057 0.000 1.985 187 K HA -0.161 4.198 4.320 0.066 0.000 0.210 187 K C 2.039 178.626 176.600 -0.020 0.000 1.047 187 K CA 1.573 57.840 56.287 -0.033 0.000 0.932 187 K CB -0.373 32.119 32.500 -0.013 0.000 0.716 187 K HN 0.373 nan 8.250 nan 0.000 0.439 188 A N 0.977 123.759 122.820 -0.065 0.000 2.024 188 A HA -0.235 4.124 4.320 0.066 0.000 0.220 188 A C 2.137 179.675 177.584 -0.078 0.000 1.164 188 A CA 1.781 53.763 52.037 -0.093 0.000 0.643 188 A CB -0.959 17.923 19.000 -0.197 0.000 0.806 188 A HN 0.598 nan 8.150 nan 0.000 0.451 189 H N 0.468 119.425 119.070 -0.187 0.000 2.321 189 H HA -0.104 4.491 4.556 0.066 0.000 0.300 189 H C 1.659 177.023 175.328 0.060 0.000 1.087 189 H CA 1.983 57.932 56.048 -0.165 0.000 1.319 189 H CB -0.137 29.466 29.762 -0.265 0.000 1.379 189 H HN 0.409 nan 8.280 nan 0.000 0.501 190 N N 0.851 119.714 118.700 0.271 0.000 2.171 190 N HA -0.099 4.680 4.740 0.066 0.000 0.184 190 N C 2.034 177.736 175.510 0.321 0.000 1.021 190 N CA 0.927 54.203 53.050 0.376 0.000 0.854 190 N CB -0.303 38.322 38.487 0.229 0.000 0.994 190 N HN 0.550 nan 8.380 nan 0.000 0.426 191 E N -0.113 120.199 120.200 0.186 0.000 2.077 191 E HA -0.143 4.247 4.350 0.066 0.000 0.193 191 E C 1.572 178.249 176.600 0.128 0.000 0.989 191 E CA 0.529 57.019 56.400 0.150 0.000 0.800 191 E CB -0.199 29.555 29.700 0.089 0.000 0.746 191 E HN 0.278 nan 8.360 nan 0.000 0.452 192 F N 1.251 121.167 119.950 -0.057 0.000 2.063 192 F HA -0.287 4.279 4.527 0.065 0.000 0.298 192 F C 1.951 177.693 175.800 -0.097 0.000 1.109 192 F CA 1.551 59.500 58.000 -0.085 0.000 1.212 192 F CB -0.145 38.759 39.000 -0.160 0.000 0.973 192 F HN -0.063 nan 8.300 nan 0.000 0.480 193 I N 0.512 121.095 120.570 0.022 0.000 2.394 193 I HA -0.272 3.938 4.170 0.066 0.000 0.251 193 I C 2.664 178.582 176.117 -0.332 0.000 1.136 193 I CA 1.544 62.724 61.300 -0.200 0.000 1.425 193 I CB -0.747 37.123 38.000 -0.216 0.000 1.079 193 I HN 0.328 nan 8.210 nan 0.000 0.425 194 S N 0.010 115.637 115.700 -0.122 0.000 2.402 194 S HA -0.149 4.360 4.470 0.066 0.000 0.229 194 S C 1.707 176.275 174.600 -0.052 0.000 1.021 194 S CA 1.428 59.612 58.200 -0.026 0.000 0.974 194 S CB -1.034 62.336 63.200 0.282 0.000 0.800 194 S HN 0.544 nan 8.310 nan 0.000 0.484 195 N N 1.238 119.890 118.700 -0.080 0.000 2.354 195 N HA 0.189 4.968 4.740 0.066 0.000 0.179 195 N C -0.293 175.136 175.510 -0.134 0.000 1.021 195 N CA 0.064 53.059 53.050 -0.091 0.000 0.887 195 N CB -0.465 37.967 38.487 -0.092 0.000 0.974 195 N HN 0.352 nan 8.380 nan 0.000 0.437 196 L N 2.074 123.174 121.223 -0.206 0.000 2.667 196 L HA -0.035 4.344 4.340 0.066 0.000 0.278 196 L C -1.390 175.432 176.870 -0.080 0.000 1.217 196 L CA -0.983 53.758 54.840 -0.165 0.000 0.935 196 L CB 0.154 42.136 42.059 -0.128 0.000 1.193 196 L HN -0.057 nan 8.230 nan 0.000 0.493 197 P HA -0.176 nan 4.420 nan 0.000 0.216 197 P C 0.914 178.203 177.300 -0.019 0.000 1.153 197 P CA 1.503 64.579 63.100 -0.041 0.000 0.858 197 P CB 0.088 31.760 31.700 -0.047 0.000 0.789 198 N N -1.062 117.622 118.700 -0.028 0.000 2.166 198 N HA -0.103 4.676 4.740 0.066 0.000 0.186 198 N C 1.626 177.167 175.510 0.053 0.000 1.019 198 N CA 0.737 53.783 53.050 -0.007 0.000 0.856 198 N CB -0.301 38.147 38.487 -0.066 0.000 0.993 198 N HN 0.137 nan 8.380 nan 0.000 0.426 199 I N 0.923 121.514 120.570 0.036 0.000 2.270 199 I HA -0.171 4.038 4.170 0.066 0.000 0.239 199 I C 2.372 178.539 176.117 0.084 0.000 1.080 199 I CA 0.675 62.001 61.300 0.044 0.000 1.383 199 I CB -0.135 37.806 38.000 -0.099 0.000 1.097 199 I HN -0.007 nan 8.210 nan 0.000 0.420 200 K N 1.070 121.484 120.400 0.024 0.000 2.077 200 K HA -0.335 4.025 4.320 0.066 0.000 0.213 200 K C 1.944 178.577 176.600 0.055 0.000 1.051 200 K CA 2.523 58.832 56.287 0.037 0.000 0.929 200 K CB -0.247 32.256 32.500 0.005 0.000 0.715 200 K HN 0.192 nan 8.250 nan 0.000 0.451 201 N N -0.336 118.398 118.700 0.057 0.000 2.025 201 N HA -0.252 4.528 4.740 0.066 0.000 0.194 201 N C 1.790 177.350 175.510 0.084 0.000 1.044 201 N CA 1.925 55.010 53.050 0.058 0.000 0.851 201 N CB -0.455 38.065 38.487 0.055 0.000 1.036 201 N HN 0.350 nan 8.380 nan 0.000 0.422 202 Y N 0.691 121.004 120.300 0.021 0.000 2.081 202 Y HA -0.168 4.422 4.550 0.065 0.000 0.280 202 Y C 2.130 178.062 175.900 0.053 0.000 1.163 202 Y CA 1.847 59.973 58.100 0.043 0.000 1.135 202 Y CB -0.349 38.147 38.460 0.060 0.000 0.970 202 Y HN 0.173 nan 8.280 nan 0.000 0.498 203 I N -0.013 120.609 120.570 0.087 0.000 2.163 203 I HA -0.348 3.861 4.170 0.066 0.000 0.243 203 I C 2.409 178.501 176.117 -0.041 0.000 1.085 203 I CA 2.065 63.385 61.300 0.034 0.000 1.347 203 I CB -0.737 37.366 38.000 0.172 0.000 1.044 203 I HN 0.435 nan 8.210 nan 0.000 0.408 204 T N -2.549 111.996 114.554 -0.014 0.000 2.977 204 T HA -0.155 4.234 4.350 0.066 0.000 0.271 204 T C 1.367 176.028 174.700 -0.064 0.000 1.105 204 T CA 1.264 63.349 62.100 -0.025 0.000 1.116 204 T CB -0.611 68.254 68.868 -0.005 0.000 0.878 204 T HN 0.427 nan 8.240 nan 0.000 0.509 205 N N 0.040 118.668 118.700 -0.120 0.000 2.280 205 N HA 0.134 4.913 4.740 0.066 0.000 0.192 205 N C 0.788 176.179 175.510 -0.199 0.000 1.109 205 N CA -0.399 52.567 53.050 -0.140 0.000 0.855 205 N CB 0.375 38.794 38.487 -0.113 0.000 0.974 205 N HN 0.355 nan 8.380 nan 0.000 0.482 206 R N 0.000 120.345 120.500 -0.259 0.000 2.786 206 R HA 0.000 4.380 4.340 0.066 0.000 0.208 206 R CA 0.000 55.972 56.100 -0.213 0.000 0.921 206 R CB 0.000 30.187 30.300 -0.188 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535