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 1l48_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCVLI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.783 176.300 -0.861 0.000 1.140 1 M CA 0.000 54.794 55.300 -0.844 0.000 0.988 1 M CB 0.000 31.715 32.600 -1.475 0.000 1.302 2 N N 3.010 121.355 118.700 -0.591 0.000 2.629 2 N HA 0.558 5.297 4.740 -0.001 0.000 0.279 2 N C 0.123 175.459 175.510 -0.290 0.000 1.344 2 N CA -0.857 52.003 53.050 -0.315 0.000 0.789 2 N CB 0.479 38.917 38.487 -0.081 0.000 1.508 2 N HN 0.617 nan 8.380 nan 0.000 0.516 3 I N -0.351 120.126 120.570 -0.154 0.000 2.194 3 I HA -0.098 4.071 4.170 -0.001 0.000 0.246 3 I C 1.196 177.111 176.117 -0.336 0.000 1.093 3 I CA 1.466 62.616 61.300 -0.250 0.000 1.355 3 I CB -0.540 37.279 38.000 -0.303 0.000 1.046 3 I HN 0.618 nan 8.210 nan 0.000 0.413 4 F N 0.826 120.676 119.950 -0.167 0.000 2.102 4 F HA -0.172 4.355 4.527 -0.001 0.000 0.298 4 F C 2.515 178.344 175.800 0.049 0.000 1.105 4 F CA 1.827 59.761 58.000 -0.109 0.000 1.239 4 F CB -0.665 38.230 39.000 -0.175 0.000 0.991 4 F HN 0.104 nan 8.300 nan 0.000 0.474 5 E N -0.157 120.097 120.200 0.089 0.000 2.077 5 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 5 E C 2.213 178.762 176.600 -0.085 0.000 0.989 5 E CA 1.270 57.664 56.400 -0.010 0.000 0.800 5 E CB -0.256 29.366 29.700 -0.130 0.000 0.746 5 E HN 0.402 nan 8.360 nan 0.000 0.452 6 M N 0.563 120.024 119.600 -0.231 0.000 2.086 6 M HA -0.184 4.296 4.480 -0.001 0.000 0.261 6 M C 2.054 178.268 176.300 -0.144 0.000 1.067 6 M CA 1.532 56.617 55.300 -0.359 0.000 1.116 6 M CB 0.024 32.347 32.600 -0.463 0.000 1.348 6 M HN 0.127 nan 8.290 nan 0.000 0.407 7 L N -0.419 120.744 121.223 -0.100 0.000 2.217 7 L HA -0.157 4.182 4.340 -0.001 0.000 0.211 7 L C 2.547 179.382 176.870 -0.059 0.000 1.107 7 L CA 0.854 55.636 54.840 -0.097 0.000 0.783 7 L CB -0.539 41.384 42.059 -0.226 0.000 0.919 7 L HN 0.327 nan 8.230 nan 0.000 0.442 8 R N 0.830 121.347 120.500 0.028 0.000 2.115 8 R HA -0.117 4.222 4.340 -0.001 0.000 0.230 8 R C 1.983 178.274 176.300 -0.017 0.000 1.111 8 R CA 1.468 57.542 56.100 -0.044 0.000 0.976 8 R CB -0.385 29.945 30.300 0.049 0.000 0.870 8 R HN 0.275 nan 8.270 nan 0.000 0.445 9 I N 0.380 120.971 120.570 0.036 0.000 2.233 9 I HA -0.202 3.967 4.170 -0.001 0.000 0.243 9 I C 1.329 177.497 176.117 0.086 0.000 1.093 9 I CA 1.385 62.734 61.300 0.081 0.000 1.380 9 I CB -0.237 37.872 38.000 0.181 0.000 1.067 9 I HN 0.181 nan 8.210 nan 0.000 0.413 10 D N 0.373 120.844 120.400 0.119 0.000 2.224 10 D HA -0.121 4.518 4.640 -0.001 0.000 0.205 10 D C 2.020 178.362 176.300 0.070 0.000 0.965 10 D CA 1.028 55.096 54.000 0.114 0.000 0.852 10 D CB 0.012 40.910 40.800 0.163 0.000 0.947 10 D HN 0.336 nan 8.370 nan 0.000 0.494 11 E N -0.190 120.028 120.200 0.031 0.000 2.340 11 E HA 0.237 4.586 4.350 -0.001 0.000 0.198 11 E C 1.316 177.924 176.600 0.013 0.000 0.961 11 E CA 0.476 56.907 56.400 0.051 0.000 0.905 11 E CB 0.873 30.597 29.700 0.040 0.000 0.884 11 E HN 0.174 nan 8.360 nan 0.000 0.491 12 G N 1.570 110.348 108.800 -0.038 0.000 2.782 12 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.228 12 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.228 12 G C -1.017 173.832 174.900 -0.085 0.000 1.372 12 G CA -0.156 44.905 45.100 -0.065 0.000 0.862 12 G HN 0.157 nan 8.290 nan 0.000 0.547 13 L N -0.284 120.888 121.223 -0.085 0.000 2.385 13 L HA 0.941 5.280 4.340 -0.001 0.000 0.273 13 L C -0.077 176.754 176.870 -0.064 0.000 0.990 13 L CA -0.800 54.002 54.840 -0.064 0.000 0.821 13 L CB 1.894 43.921 42.059 -0.054 0.000 1.279 13 L HN 0.796 nan 8.230 nan 0.000 0.412 14 R N 4.934 125.426 120.500 -0.015 0.000 2.514 14 R HA 0.472 4.811 4.340 -0.001 0.000 0.296 14 R C -0.000 176.352 176.300 0.087 0.000 1.012 14 R CA -0.522 55.568 56.100 -0.017 0.000 0.897 14 R CB 1.669 31.840 30.300 -0.216 0.000 1.184 14 R HN 0.730 nan 8.270 nan 0.000 0.440 15 L N 1.619 122.876 121.223 0.057 0.000 2.592 15 L HA 0.221 4.560 4.340 -0.001 0.000 0.227 15 L C 0.385 177.303 176.870 0.080 0.000 1.127 15 L CA 0.353 55.232 54.840 0.064 0.000 0.884 15 L CB -0.119 41.961 42.059 0.035 0.000 1.065 15 L HN 0.316 nan 8.230 nan 0.000 0.457 16 K N 0.659 121.127 120.400 0.114 0.000 2.375 16 K HA 0.455 4.774 4.320 -0.001 0.000 0.249 16 K C -0.312 176.409 176.600 0.202 0.000 0.942 16 K CA -0.591 55.767 56.287 0.119 0.000 0.806 16 K CB 1.611 34.164 32.500 0.089 0.000 1.227 16 K HN -0.130 nan 8.250 nan 0.000 0.430 17 I N 5.009 125.669 120.570 0.150 0.000 2.880 17 I HA -0.017 4.152 4.170 -0.001 0.000 0.296 17 I C -0.120 176.163 176.117 0.276 0.000 1.220 17 I CA 0.577 61.973 61.300 0.159 0.000 1.435 17 I CB -0.123 37.915 38.000 0.062 0.000 1.339 17 I HN 0.689 nan 8.210 nan 0.000 0.583 18 Y N 3.983 124.390 120.300 0.178 0.000 2.689 18 Y HA 0.602 5.151 4.550 -0.001 0.000 0.333 18 Y C -1.335 174.664 175.900 0.166 0.000 1.190 18 Y CA -1.565 56.630 58.100 0.158 0.000 1.063 18 Y CB 0.955 39.469 38.460 0.090 0.000 1.294 18 Y HN 0.269 nan 8.280 nan 0.000 0.466 19 K N 2.304 122.814 120.400 0.184 0.000 2.183 19 K HA 0.217 4.536 4.320 -0.001 0.000 0.274 19 K C -0.855 175.804 176.600 0.098 0.000 1.009 19 K CA -0.799 55.468 56.287 -0.034 0.000 0.888 19 K CB 1.167 33.599 32.500 -0.114 0.000 1.078 19 K HN 0.817 nan 8.250 nan 0.000 0.459 20 D N 0.746 121.116 120.400 -0.050 0.000 2.376 20 D HA -0.077 4.562 4.640 -0.001 0.000 0.268 20 D C 1.061 177.379 176.300 0.030 0.000 1.252 20 D CA -0.174 53.874 54.000 0.079 0.000 1.041 20 D CB -0.031 40.794 40.800 0.042 0.000 1.109 20 D HN 0.411 nan 8.370 nan 0.000 0.552 21 T N -1.650 112.924 114.554 0.033 0.000 2.788 21 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 21 T C 1.169 175.810 174.700 -0.100 0.000 1.044 21 T CA 1.141 63.234 62.100 -0.013 0.000 1.139 21 T CB -0.284 68.591 68.868 0.011 0.000 0.867 21 T HN 0.348 nan 8.240 nan 0.000 0.454 22 E N 0.110 120.199 120.200 -0.185 0.000 2.502 22 E HA 0.177 4.526 4.350 -0.001 0.000 0.194 22 E C 1.480 177.729 176.600 -0.585 0.000 1.062 22 E CA 0.563 56.739 56.400 -0.374 0.000 0.867 22 E CB -0.062 29.332 29.700 -0.510 0.000 0.888 22 E HN 0.684 nan 8.360 nan 0.000 0.510 23 G N 1.043 109.602 108.800 -0.402 0.000 2.143 23 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.249 23 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.249 23 G C -0.015 174.651 174.900 -0.390 0.000 0.981 23 G CA 0.100 44.983 45.100 -0.362 0.000 0.665 23 G HN 0.327 nan 8.290 nan 0.000 0.528 24 Y N -0.913 119.261 120.300 -0.209 0.000 2.354 24 Y HA 0.563 5.112 4.550 -0.002 0.000 0.322 24 Y C 0.956 176.674 175.900 -0.303 0.000 1.253 24 Y CA -1.395 56.550 58.100 -0.259 0.000 1.272 24 Y CB 0.810 39.191 38.460 -0.133 0.000 1.255 24 Y HN 0.133 nan 8.280 nan 0.000 0.500 25 Y N 1.458 121.807 120.300 0.082 0.000 2.496 25 Y HA 0.155 4.704 4.550 -0.002 0.000 0.334 25 Y C 0.333 176.144 175.900 -0.150 0.000 1.080 25 Y CA 0.173 58.238 58.100 -0.058 0.000 1.355 25 Y CB 0.412 38.858 38.460 -0.024 0.000 1.193 25 Y HN 0.503 nan 8.280 nan 0.000 0.523 26 T N 4.763 119.201 114.554 -0.193 0.000 2.883 26 T HA 0.697 5.046 4.350 -0.001 0.000 0.296 26 T C -1.253 173.246 174.700 -0.335 0.000 1.117 26 T CA -0.744 61.142 62.100 -0.358 0.000 1.006 26 T CB 2.183 70.653 68.868 -0.662 0.000 1.191 26 T HN 0.511 nan 8.240 nan 0.000 0.508 27 I N -0.448 120.104 120.570 -0.029 0.000 3.004 27 I HA 0.556 4.725 4.170 -0.001 0.000 0.305 27 I C 0.604 176.879 176.117 0.264 0.000 1.312 27 I CA 0.289 61.700 61.300 0.184 0.000 0.992 27 I CB 1.621 39.703 38.000 0.138 0.000 1.282 27 I HN 0.910 nan 8.210 nan 0.000 0.449 28 G N 4.739 113.686 108.800 0.243 0.000 2.583 28 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.292 28 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.292 28 G C -0.035 174.948 174.900 0.138 0.000 1.203 28 G CA 0.453 45.643 45.100 0.150 0.000 0.987 28 G HN 0.735 nan 8.290 nan 0.000 0.554 29 I N 2.734 123.329 120.570 0.041 0.000 2.243 29 I HA 0.471 4.640 4.170 -0.001 0.000 0.289 29 I C 1.443 177.651 176.117 0.151 0.000 1.140 29 I CA 1.047 62.289 61.300 -0.095 0.000 1.289 29 I CB 0.207 37.798 38.000 -0.681 0.000 1.498 29 I HN 1.743 nan 8.210 nan 0.000 0.561 30 G N 2.893 111.857 108.800 0.274 0.000 2.198 30 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.260 30 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.260 30 G C 0.227 175.267 174.900 0.234 0.000 1.025 30 G CA 0.008 45.312 45.100 0.340 0.000 0.769 30 G HN 0.734 nan 8.290 nan 0.000 0.507 31 H N -0.243 118.901 119.070 0.122 0.000 3.067 31 H HA 0.516 5.072 4.556 -0.001 0.000 0.265 31 H C 0.794 176.113 175.328 -0.014 0.000 1.234 31 H CA -0.779 55.291 56.048 0.037 0.000 1.452 31 H CB 0.216 30.020 29.762 0.070 0.000 1.527 31 H HN 0.377 nan 8.280 nan 0.000 0.486 32 L N 5.270 126.281 121.223 -0.353 0.000 2.499 32 L HA 0.014 4.353 4.340 -0.001 0.000 0.273 32 L C -0.133 176.558 176.870 -0.298 0.000 1.195 32 L CA 0.570 55.253 54.840 -0.262 0.000 0.882 32 L CB 0.317 42.244 42.059 -0.220 0.000 1.133 32 L HN 0.842 nan 8.230 nan 0.000 0.483 33 L N 2.850 124.014 121.223 -0.099 0.000 2.262 33 L HA 0.279 4.618 4.340 -0.001 0.000 0.197 33 L C 0.821 177.662 176.870 -0.048 0.000 1.073 33 L CA 0.708 55.535 54.840 -0.023 0.000 0.800 33 L CB -0.047 42.047 42.059 0.059 0.000 0.987 33 L HN 0.787 nan 8.230 nan 0.000 0.470 34 T N -1.850 112.682 114.554 -0.037 0.000 2.885 34 T HA 0.230 4.579 4.350 -0.001 0.000 0.322 34 T C -0.299 174.303 174.700 -0.164 0.000 1.387 34 T CA -0.635 61.421 62.100 -0.074 0.000 1.041 34 T CB 1.695 70.562 68.868 -0.001 0.000 1.287 34 T HN -0.019 nan 8.240 nan 0.000 0.491 35 K N 1.087 121.303 120.400 -0.306 0.000 2.393 35 K HA 0.165 4.484 4.320 -0.001 0.000 0.193 35 K C 0.954 177.452 176.600 -0.170 0.000 1.026 35 K CA -0.011 55.907 56.287 -0.615 0.000 1.064 35 K CB 0.280 32.326 32.500 -0.757 0.000 0.833 35 K HN 0.531 nan 8.250 nan 0.000 0.521 36 S N 1.986 117.667 115.700 -0.030 0.000 2.549 36 S HA 0.082 4.551 4.470 -0.001 0.000 0.283 36 S C -1.837 172.879 174.600 0.193 0.000 1.320 36 S CA -1.251 56.990 58.200 0.069 0.000 1.058 36 S CB 0.761 63.990 63.200 0.049 0.000 0.882 36 S HN -0.073 nan 8.310 nan 0.000 0.498 37 P HA 0.077 nan 4.420 nan 0.000 0.242 37 P C 0.060 177.542 177.300 0.304 0.000 1.197 37 P CA 0.335 63.560 63.100 0.209 0.000 0.765 37 P CB -0.006 31.765 31.700 0.119 0.000 0.936 38 S N 0.326 116.155 115.700 0.214 0.000 2.452 38 S HA 0.187 4.656 4.470 -0.001 0.000 0.284 38 S C 1.036 175.609 174.600 -0.045 0.000 1.171 38 S CA -0.706 57.559 58.200 0.109 0.000 1.064 38 S CB 0.096 63.320 63.200 0.041 0.000 0.967 38 S HN -0.117 nan 8.310 nan 0.000 0.484 39 L N 5.994 127.111 121.223 -0.176 0.000 2.191 39 L HA -0.008 4.331 4.340 -0.001 0.000 0.212 39 L C 1.758 178.439 176.870 -0.315 0.000 1.103 39 L CA 1.819 56.335 54.840 -0.540 0.000 0.769 39 L CB -0.592 41.279 42.059 -0.312 0.000 0.908 39 L HN 0.658 nan 8.230 nan 0.000 0.438 40 N N -0.092 118.515 118.700 -0.156 0.000 2.207 40 N HA -0.024 4.716 4.740 -0.001 0.000 0.182 40 N C 1.856 177.312 175.510 -0.091 0.000 1.020 40 N CA 1.282 54.271 53.050 -0.102 0.000 0.858 40 N CB -0.231 38.224 38.487 -0.053 0.000 0.991 40 N HN 0.491 nan 8.380 nan 0.000 0.427 41 A N 1.308 124.084 122.820 -0.073 0.000 1.908 41 A HA -0.068 4.251 4.320 -0.001 0.000 0.218 41 A C 2.372 179.915 177.584 -0.067 0.000 1.181 41 A CA 2.009 54.019 52.037 -0.045 0.000 0.627 41 A CB -0.776 18.217 19.000 -0.011 0.000 0.818 41 A HN 0.316 nan 8.150 nan 0.000 0.445 42 A N -0.342 122.396 122.820 -0.137 0.000 1.902 42 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 42 A C 2.112 179.626 177.584 -0.117 0.000 1.181 42 A CA 1.954 53.895 52.037 -0.160 0.000 0.623 42 A CB -0.417 18.326 19.000 -0.428 0.000 0.818 42 A HN 0.541 nan 8.150 nan 0.000 0.443 43 K N -0.404 119.916 120.400 -0.133 0.000 2.217 43 K HA -0.063 4.256 4.320 -0.001 0.000 0.202 43 K C 2.399 178.972 176.600 -0.046 0.000 1.051 43 K CA 1.132 57.370 56.287 -0.082 0.000 0.952 43 K CB -0.123 32.328 32.500 -0.081 0.000 0.736 43 K HN 0.485 nan 8.250 nan 0.000 0.453 44 S N 0.992 116.665 115.700 -0.045 0.000 2.355 44 S HA -0.145 4.324 4.470 -0.001 0.000 0.222 44 S C 1.810 176.402 174.600 -0.014 0.000 1.031 44 S CA 1.110 59.294 58.200 -0.026 0.000 0.993 44 S CB -0.075 63.109 63.200 -0.026 0.000 0.859 44 S HN 0.173 nan 8.310 nan 0.000 0.453 45 E N 0.890 121.083 120.200 -0.012 0.000 2.110 45 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 45 E C 2.064 178.677 176.600 0.022 0.000 0.988 45 E CA 0.872 57.277 56.400 0.008 0.000 0.804 45 E CB -0.620 29.087 29.700 0.011 0.000 0.745 45 E HN 0.501 nan 8.360 nan 0.000 0.458 46 L N 1.815 123.045 121.223 0.012 0.000 2.017 46 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 46 L C 1.526 178.397 176.870 0.002 0.000 1.073 46 L CA 1.926 56.775 54.840 0.015 0.000 0.745 46 L CB -0.460 41.602 42.059 0.006 0.000 0.894 46 L HN -0.084 nan 8.230 nan 0.000 0.432 47 D N -0.464 119.933 120.400 -0.004 0.000 2.178 47 D HA -0.211 4.428 4.640 -0.001 0.000 0.202 47 D C 2.100 178.398 176.300 -0.003 0.000 0.974 47 D CA 1.276 55.273 54.000 -0.005 0.000 0.841 47 D CB -0.053 40.742 40.800 -0.008 0.000 0.953 47 D HN 0.436 nan 8.370 nan 0.000 0.478 48 K N 0.832 121.232 120.400 0.001 0.000 2.057 48 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 48 K C 1.974 178.578 176.600 0.006 0.000 1.049 48 K CA 1.310 57.600 56.287 0.004 0.000 0.931 48 K CB -0.009 32.495 32.500 0.007 0.000 0.714 48 K HN 0.009 nan 8.250 nan 0.000 0.440 49 A N 0.941 123.766 122.820 0.010 0.000 1.930 49 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 49 A C 1.949 179.519 177.584 -0.024 0.000 1.175 49 A CA 1.080 53.116 52.037 -0.002 0.000 0.627 49 A CB -0.281 18.719 19.000 -0.001 0.000 0.815 49 A HN 0.306 nan 8.150 nan 0.000 0.443 50 I N -1.672 118.885 120.570 -0.021 0.000 2.703 50 I HA 0.117 4.286 4.170 -0.001 0.000 0.259 50 I C 1.882 177.992 176.117 -0.011 0.000 1.151 50 I CA 1.434 62.722 61.300 -0.021 0.000 1.470 50 I CB -1.380 36.610 38.000 -0.017 0.000 1.112 50 I HN 0.526 nan 8.210 nan 0.000 0.437 51 G N 2.281 111.077 108.800 -0.007 0.000 2.144 51 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 51 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 51 G C 0.423 175.320 174.900 -0.004 0.000 0.988 51 G CA 0.333 45.430 45.100 -0.005 0.000 0.659 51 G HN 0.579 nan 8.290 nan 0.000 0.522 52 R N -1.515 118.982 120.500 -0.005 0.000 2.781 52 R HA 0.590 4.930 4.340 -0.001 0.000 0.269 52 R C -1.232 175.065 176.300 -0.005 0.000 1.025 52 R CA -0.932 55.165 56.100 -0.004 0.000 0.914 52 R CB 0.307 30.605 30.300 -0.003 0.000 1.236 52 R HN -0.003 nan 8.270 nan 0.000 0.465 53 N N 0.055 118.753 118.700 -0.004 0.000 2.402 53 N HA 0.208 4.947 4.740 -0.001 0.000 0.252 53 N C -0.337 175.171 175.510 -0.004 0.000 1.118 53 N CA -0.282 52.765 53.050 -0.005 0.000 0.945 53 N CB 0.783 39.267 38.487 -0.005 0.000 1.147 53 N HN 0.522 nan 8.380 nan 0.000 0.495 54 C N 1.481 120.778 119.300 -0.005 0.000 2.791 54 C HA 0.262 4.721 4.460 -0.001 0.000 0.288 54 C C 0.985 175.974 174.990 -0.002 0.000 1.271 54 C CA -0.390 58.627 59.018 -0.002 0.000 1.726 54 C CB -1.463 26.277 27.740 -0.000 0.000 2.145 54 C HN 0.965 nan 8.230 nan 0.000 0.572 55 N N 0.378 119.074 118.700 -0.007 0.000 2.725 55 N HA -0.122 4.617 4.740 -0.001 0.000 0.251 55 N C 0.719 176.225 175.510 -0.007 0.000 1.031 55 N CA 1.372 54.416 53.050 -0.010 0.000 0.720 55 N CB -1.289 37.195 38.487 -0.006 0.000 0.930 55 N HN 0.946 nan 8.380 nan 0.000 0.543 56 G N -2.458 106.336 108.800 -0.010 0.000 2.168 56 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.263 56 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.263 56 G C -0.020 174.893 174.900 0.021 0.000 0.977 56 G CA 0.539 45.638 45.100 -0.003 0.000 0.659 56 G HN 1.044 nan 8.290 nan 0.000 0.533 57 V N 1.386 121.311 119.914 0.018 0.000 2.841 57 V HA 0.795 4.914 4.120 -0.001 0.000 0.310 57 V C 0.324 176.431 176.094 0.022 0.000 1.090 57 V CA -0.383 61.933 62.300 0.027 0.000 0.930 57 V CB 2.027 33.863 31.823 0.022 0.000 1.014 57 V HN 0.796 nan 8.190 nan 0.000 0.425 58 I N 0.704 121.291 120.570 0.028 0.000 3.145 58 I HA 0.897 5.066 4.170 -0.001 0.000 0.313 58 I C 0.156 176.286 176.117 0.022 0.000 1.122 58 I CA -0.602 60.711 61.300 0.022 0.000 0.987 58 I CB 2.595 40.608 38.000 0.021 0.000 1.236 58 I HN 0.670 nan 8.210 nan 0.000 0.453 59 T N -0.764 113.800 114.554 0.016 0.000 2.881 59 T HA 0.324 4.673 4.350 -0.001 0.000 0.278 59 T C 0.770 175.482 174.700 0.019 0.000 0.982 59 T CA -0.470 61.639 62.100 0.015 0.000 0.989 59 T CB 1.765 70.639 68.868 0.010 0.000 1.058 59 T HN 0.893 nan 8.240 nan 0.000 0.529 60 K N 0.425 120.835 120.400 0.017 0.000 2.032 60 K HA -0.202 4.118 4.320 -0.001 0.000 0.209 60 K C 1.680 178.297 176.600 0.028 0.000 1.048 60 K CA 2.189 58.489 56.287 0.021 0.000 0.927 60 K CB -0.482 32.027 32.500 0.014 0.000 0.712 60 K HN 0.729 nan 8.250 nan 0.000 0.441 61 D N 0.116 120.528 120.400 0.020 0.000 2.123 61 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 61 D C 1.666 177.982 176.300 0.026 0.000 0.992 61 D CA 1.557 55.569 54.000 0.020 0.000 0.833 61 D CB 0.123 40.928 40.800 0.009 0.000 0.954 61 D HN 0.337 nan 8.370 nan 0.000 0.455 62 E N 0.002 120.215 120.200 0.021 0.000 2.072 62 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 62 E C 2.130 178.747 176.600 0.027 0.000 0.985 62 E CA 0.849 57.258 56.400 0.016 0.000 0.801 62 E CB -0.081 29.622 29.700 0.006 0.000 0.750 62 E HN 0.256 nan 8.360 nan 0.000 0.452 63 A N 1.298 124.143 122.820 0.041 0.000 1.902 63 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 63 A C 1.919 179.579 177.584 0.126 0.000 1.181 63 A CA 1.599 53.674 52.037 0.063 0.000 0.623 63 A CB -0.386 18.646 19.000 0.052 0.000 0.818 63 A HN 0.156 nan 8.150 nan 0.000 0.443 64 E N -0.743 119.534 120.200 0.128 0.000 2.152 64 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 64 E C 2.063 178.774 176.600 0.185 0.000 0.983 64 E CA 1.232 57.751 56.400 0.199 0.000 0.818 64 E CB -0.054 29.720 29.700 0.124 0.000 0.758 64 E HN 0.679 nan 8.360 nan 0.000 0.467 65 K N 0.930 121.391 120.400 0.102 0.000 2.025 65 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 65 K C 2.023 178.681 176.600 0.097 0.000 1.049 65 K CA 0.940 57.270 56.287 0.072 0.000 0.933 65 K CB -0.045 32.474 32.500 0.031 0.000 0.714 65 K HN 0.058 nan 8.250 nan 0.000 0.438 66 L N 0.279 121.546 121.223 0.074 0.000 2.079 66 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 66 L C 2.425 179.452 176.870 0.262 0.000 1.081 66 L CA 1.446 56.310 54.840 0.039 0.000 0.752 66 L CB -0.499 41.467 42.059 -0.155 0.000 0.896 66 L HN 0.277 nan 8.230 nan 0.000 0.433 67 F N 1.117 121.161 119.950 0.157 0.000 2.102 67 F HA -0.274 4.252 4.527 -0.001 0.000 0.298 67 F C 2.250 178.244 175.800 0.324 0.000 1.105 67 F CA 1.707 59.873 58.000 0.276 0.000 1.239 67 F CB -0.056 39.096 39.000 0.253 0.000 0.991 67 F HN 0.163 nan 8.300 nan 0.000 0.474 68 N N -0.156 118.702 118.700 0.264 0.000 2.166 68 N HA -0.234 4.505 4.740 -0.001 0.000 0.186 68 N C 1.612 177.218 175.510 0.161 0.000 1.019 68 N CA 1.411 54.562 53.050 0.169 0.000 0.856 68 N CB -0.172 38.347 38.487 0.053 0.000 0.993 68 N HN 0.474 nan 8.380 nan 0.000 0.426 69 Q N 0.375 120.269 119.800 0.156 0.000 2.079 69 Q HA -0.126 4.213 4.340 -0.001 0.000 0.200 69 Q C 1.040 177.130 176.000 0.151 0.000 0.974 69 Q CA 1.025 56.904 55.803 0.127 0.000 0.840 69 Q CB 0.105 28.905 28.738 0.102 0.000 0.898 69 Q HN 0.376 nan 8.270 nan 0.000 0.430 70 D N -0.109 120.434 120.400 0.238 0.000 2.144 70 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 70 D C 1.938 178.383 176.300 0.241 0.000 0.978 70 D CA 0.817 54.958 54.000 0.235 0.000 0.833 70 D CB -0.027 40.970 40.800 0.329 0.000 0.961 70 D HN 0.039 nan 8.370 nan 0.000 0.470 71 V N 0.880 120.936 119.914 0.237 0.000 2.358 71 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 71 V C 2.090 178.200 176.094 0.028 0.000 1.047 71 V CA 1.725 64.059 62.300 0.058 0.000 1.035 71 V CB -0.418 31.173 31.823 -0.387 0.000 0.658 71 V HN 0.090 nan 8.190 nan 0.000 0.452 72 D N 0.407 120.841 120.400 0.057 0.000 2.104 72 D HA -0.170 4.469 4.640 -0.001 0.000 0.194 72 D C 2.136 178.450 176.300 0.023 0.000 0.994 72 D CA 1.646 55.671 54.000 0.041 0.000 0.830 72 D CB -0.172 40.661 40.800 0.056 0.000 0.959 72 D HN 0.354 nan 8.370 nan 0.000 0.452 73 A N 0.411 123.253 122.820 0.037 0.000 1.902 73 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 73 A C 2.362 179.945 177.584 -0.001 0.000 1.181 73 A CA 2.271 54.317 52.037 0.015 0.000 0.623 73 A CB -1.120 17.891 19.000 0.018 0.000 0.818 73 A HN 0.342 nan 8.150 nan 0.000 0.443 74 A N -0.532 122.300 122.820 0.021 0.000 1.858 74 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 74 A C 2.252 179.820 177.584 -0.027 0.000 1.190 74 A CA 1.910 53.958 52.037 0.019 0.000 0.617 74 A CB -1.078 17.985 19.000 0.104 0.000 0.827 74 A HN 0.414 nan 8.150 nan 0.000 0.443 75 V N -0.002 119.887 119.914 -0.041 0.000 2.287 75 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 75 V C 2.668 178.676 176.094 -0.143 0.000 1.053 75 V CA 2.344 64.576 62.300 -0.113 0.000 1.027 75 V CB -0.832 30.942 31.823 -0.081 0.000 0.646 75 V HN 0.520 nan 8.190 nan 0.000 0.447 76 R N -0.065 120.386 120.500 -0.082 0.000 2.096 76 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 76 R C 2.458 178.713 176.300 -0.075 0.000 1.127 76 R CA 1.410 57.467 56.100 -0.072 0.000 0.968 76 R CB -0.800 29.478 30.300 -0.038 0.000 0.861 76 R HN 0.612 nan 8.270 nan 0.000 0.440 77 G N 1.189 109.950 108.800 -0.064 0.000 2.421 77 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 77 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 77 G C 1.444 176.300 174.900 -0.074 0.000 1.171 77 G CA 0.566 45.632 45.100 -0.056 0.000 0.775 77 G HN 0.160 nan 8.290 nan 0.000 0.543 78 I N 0.564 121.069 120.570 -0.108 0.000 2.163 78 I HA -0.176 3.993 4.170 -0.001 0.000 0.243 78 I C 2.644 178.671 176.117 -0.149 0.000 1.085 78 I CA 0.862 62.083 61.300 -0.132 0.000 1.347 78 I CB -0.184 37.673 38.000 -0.238 0.000 1.044 78 I HN 0.133 nan 8.210 nan 0.000 0.408 79 L N -0.194 120.913 121.223 -0.193 0.000 2.191 79 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 79 L C 2.372 179.197 176.870 -0.075 0.000 1.103 79 L CA 1.144 55.894 54.840 -0.150 0.000 0.769 79 L CB -0.521 41.445 42.059 -0.156 0.000 0.908 79 L HN 0.166 nan 8.230 nan 0.000 0.438 80 R N -0.515 119.948 120.500 -0.062 0.000 2.312 80 R HA 0.079 4.418 4.340 -0.001 0.000 0.205 80 R C 0.533 176.817 176.300 -0.027 0.000 0.904 80 R CA -0.152 55.926 56.100 -0.037 0.000 1.052 80 R CB 0.114 30.394 30.300 -0.033 0.000 1.014 80 R HN 0.231 nan 8.270 nan 0.000 0.503 81 N N 0.355 119.037 118.700 -0.031 0.000 2.426 81 N HA 0.102 4.841 4.740 -0.001 0.000 0.275 81 N C 0.293 175.799 175.510 -0.006 0.000 1.019 81 N CA 0.076 53.115 53.050 -0.017 0.000 0.941 81 N CB 1.843 40.319 38.487 -0.018 0.000 1.123 81 N HN -0.001 nan 8.380 nan 0.000 0.486 82 A N 3.981 126.801 122.820 -0.000 0.000 2.121 82 A HA -0.077 4.243 4.320 -0.001 0.000 0.218 82 A C 1.838 179.429 177.584 0.013 0.000 1.154 82 A CA 1.291 53.331 52.037 0.006 0.000 0.679 82 A CB 0.030 19.033 19.000 0.005 0.000 0.795 82 A HN 0.722 nan 8.150 nan 0.000 0.458 83 K N -0.744 119.665 120.400 0.014 0.000 2.242 83 K HA 0.292 4.611 4.320 -0.001 0.000 0.200 83 K C 1.615 178.233 176.600 0.030 0.000 1.050 83 K CA 0.454 56.754 56.287 0.021 0.000 0.981 83 K CB -0.052 32.462 32.500 0.023 0.000 0.795 83 K HN 0.450 nan 8.250 nan 0.000 0.477 84 L N 0.280 121.520 121.223 0.029 0.000 2.145 84 L HA 0.021 4.360 4.340 -0.001 0.000 0.201 84 L C 2.338 179.253 176.870 0.074 0.000 1.075 84 L CA 0.799 55.667 54.840 0.046 0.000 0.773 84 L CB -0.331 41.742 42.059 0.024 0.000 0.936 84 L HN 0.081 nan 8.230 nan 0.000 0.451 85 K N 0.696 121.122 120.400 0.043 0.000 2.059 85 K HA -0.196 4.123 4.320 -0.001 0.000 0.212 85 K C -0.561 176.105 176.600 0.109 0.000 1.050 85 K CA 1.958 58.279 56.287 0.057 0.000 0.927 85 K CB -0.815 31.695 32.500 0.017 0.000 0.714 85 K HN 0.168 nan 8.250 nan 0.000 0.447 86 P HA -0.118 nan 4.420 nan 0.000 0.217 86 P C 1.441 178.793 177.300 0.086 0.000 1.150 86 P CA 1.044 64.187 63.100 0.071 0.000 0.832 86 P CB -0.016 31.709 31.700 0.042 0.000 0.787 87 V N -1.246 118.726 119.914 0.095 0.000 2.307 87 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 87 V C 2.484 178.657 176.094 0.131 0.000 1.045 87 V CA 1.598 63.954 62.300 0.094 0.000 1.024 87 V CB -1.568 30.303 31.823 0.080 0.000 0.651 87 V HN -0.018 nan 8.190 nan 0.000 0.449 88 Y N 1.574 121.902 120.300 0.046 0.000 2.128 88 Y HA -0.279 4.269 4.550 -0.003 0.000 0.284 88 Y C 2.447 178.375 175.900 0.047 0.000 1.154 88 Y CA 2.171 60.301 58.100 0.051 0.000 1.149 88 Y CB -0.293 38.189 38.460 0.036 0.000 0.976 88 Y HN 0.292 nan 8.280 nan 0.000 0.505 89 D N -0.789 119.756 120.400 0.242 0.000 2.182 89 D HA -0.172 4.467 4.640 -0.001 0.000 0.201 89 D C 2.336 178.669 176.300 0.055 0.000 0.986 89 D CA 1.628 55.714 54.000 0.144 0.000 0.847 89 D CB -0.463 40.412 40.800 0.124 0.000 0.942 89 D HN 0.488 nan 8.370 nan 0.000 0.467 90 S N -0.644 115.087 115.700 0.052 0.000 2.527 90 S HA 0.024 4.494 4.470 -0.001 0.000 0.222 90 S C 1.008 175.634 174.600 0.044 0.000 0.985 90 S CA -0.123 58.103 58.200 0.043 0.000 0.921 90 S CB -0.106 63.121 63.200 0.045 0.000 0.772 90 S HN 0.087 nan 8.310 nan 0.000 0.529 91 L N 2.316 123.535 121.223 -0.006 0.000 2.399 91 L HA 0.449 4.788 4.340 -0.001 0.000 0.265 91 L C 0.247 177.071 176.870 -0.077 0.000 1.089 91 L CA -1.015 53.819 54.840 -0.011 0.000 0.802 91 L CB 0.627 42.648 42.059 -0.063 0.000 1.180 91 L HN 0.307 nan 8.230 nan 0.000 0.454 92 D N 0.236 120.594 120.400 -0.071 0.000 2.384 92 D HA 0.244 4.883 4.640 -0.001 0.000 0.244 92 D C 0.895 177.103 176.300 -0.153 0.000 1.251 92 D CA -0.049 53.891 54.000 -0.100 0.000 0.961 92 D CB 0.913 41.653 40.800 -0.101 0.000 1.116 92 D HN 0.548 nan 8.370 nan 0.000 0.484 93 A N 0.342 123.089 122.820 -0.121 0.000 1.908 93 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 93 A C 2.173 179.667 177.584 -0.151 0.000 1.181 93 A CA 1.586 53.558 52.037 -0.108 0.000 0.627 93 A CB -1.078 17.907 19.000 -0.026 0.000 0.818 93 A HN 0.442 nan 8.150 nan 0.000 0.445 94 V N -0.034 119.730 119.914 -0.250 0.000 2.295 94 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 94 V C 2.615 178.427 176.094 -0.470 0.000 1.049 94 V CA 2.229 64.228 62.300 -0.503 0.000 1.024 94 V CB -0.827 30.534 31.823 -0.770 0.000 0.648 94 V HN 0.530 nan 8.190 nan 0.000 0.447 95 R N -0.312 119.976 120.500 -0.354 0.000 2.120 95 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 95 R C 2.523 178.736 176.300 -0.144 0.000 1.123 95 R CA 1.340 57.309 56.100 -0.218 0.000 0.975 95 R CB -0.350 29.881 30.300 -0.115 0.000 0.866 95 R HN 0.476 nan 8.270 nan 0.000 0.446 96 R N -0.091 120.277 120.500 -0.219 0.000 2.081 96 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 96 R C 2.403 178.653 176.300 -0.083 0.000 1.131 96 R CA 1.546 57.462 56.100 -0.306 0.000 0.960 96 R CB -0.398 29.553 30.300 -0.581 0.000 0.856 96 R HN 0.263 nan 8.270 nan 0.000 0.436 97 C N -0.126 119.122 119.300 -0.088 0.000 2.425 97 C HA -0.054 4.405 4.460 -0.001 0.000 0.277 97 C C 2.622 177.562 174.990 -0.084 0.000 1.280 97 C CA 0.407 59.416 59.018 -0.016 0.000 1.744 97 C CB -0.594 27.217 27.740 0.118 0.000 1.989 97 C HN 0.300 nan 8.230 nan 0.000 0.491 98 V N 0.486 120.260 119.914 -0.233 0.000 2.427 98 V HA -0.171 3.948 4.120 -0.001 0.000 0.248 98 V C 2.326 178.276 176.094 -0.240 0.000 1.051 98 V CA 1.635 63.700 62.300 -0.392 0.000 1.048 98 V CB -0.660 30.565 31.823 -0.996 0.000 0.666 98 V HN 0.466 nan 8.190 nan 0.000 0.456 99 L N -0.210 120.994 121.223 -0.032 0.000 2.093 99 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 99 L C 2.133 179.057 176.870 0.089 0.000 1.085 99 L CA 1.720 56.644 54.840 0.140 0.000 0.755 99 L CB -0.426 41.794 42.059 0.269 0.000 0.904 99 L HN 0.211 nan 8.230 nan 0.000 0.435 100 I N -0.552 120.077 120.570 0.097 0.000 2.226 100 I HA -0.343 3.826 4.170 -0.001 0.000 0.245 100 I C 2.242 178.395 176.117 0.060 0.000 1.100 100 I CA 1.702 63.050 61.300 0.080 0.000 1.374 100 I CB -0.478 37.556 38.000 0.058 0.000 1.057 100 I HN 0.437 nan 8.210 nan 0.000 0.413 101 N N 0.959 119.663 118.700 0.008 0.000 2.043 101 N HA -0.220 4.519 4.740 -0.001 0.000 0.193 101 N C 2.047 177.612 175.510 0.092 0.000 1.037 101 N CA 1.594 54.657 53.050 0.022 0.000 0.851 101 N CB -0.045 38.437 38.487 -0.009 0.000 1.027 101 N HN 0.159 nan 8.380 nan 0.000 0.422 102 M N -0.392 119.213 119.600 0.009 0.000 2.108 102 M HA -0.165 4.314 4.480 -0.001 0.000 0.261 102 M C 2.029 178.294 176.300 -0.057 0.000 1.066 102 M CA 1.132 56.376 55.300 -0.095 0.000 1.107 102 M CB -0.195 32.247 32.600 -0.263 0.000 1.356 102 M HN 0.099 nan 8.290 nan 0.000 0.406 103 V N -0.231 119.684 119.914 0.001 0.000 2.358 103 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 103 V C 2.095 178.231 176.094 0.070 0.000 1.047 103 V CA 1.754 64.059 62.300 0.008 0.000 1.035 103 V CB -0.720 31.111 31.823 0.014 0.000 0.658 103 V HN 0.372 nan 8.190 nan 0.000 0.452 104 F N 0.611 120.553 119.950 -0.013 0.000 2.126 104 F HA -0.272 4.254 4.527 -0.002 0.000 0.299 104 F C 2.577 178.398 175.800 0.036 0.000 1.096 104 F CA 2.462 60.476 58.000 0.024 0.000 1.255 104 F CB -0.132 38.899 39.000 0.051 0.000 0.997 104 F HN 0.125 nan 8.300 nan 0.000 0.479 105 Q N -0.035 119.952 119.800 0.311 0.000 2.062 105 Q HA -0.166 4.174 4.340 -0.001 0.000 0.196 105 Q C 1.982 178.032 176.000 0.083 0.000 0.967 105 Q CA 1.781 57.721 55.803 0.228 0.000 0.832 105 Q CB -0.060 28.843 28.738 0.276 0.000 0.899 105 Q HN 0.630 nan 8.270 nan 0.000 0.442 106 M N -2.120 117.488 119.600 0.013 0.000 2.306 106 M HA 0.369 4.848 4.480 -0.001 0.000 0.292 106 M C 0.270 176.550 176.300 -0.034 0.000 1.018 106 M CA 0.580 55.871 55.300 -0.014 0.000 1.007 106 M CB 1.314 33.874 32.600 -0.067 0.000 1.510 106 M HN 0.110 nan 8.290 nan 0.000 0.537 107 G N 1.963 110.733 108.800 -0.050 0.000 2.731 107 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.686 107 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.686 107 G C -0.082 174.789 174.900 -0.048 0.000 1.395 107 G CA 0.104 45.172 45.100 -0.052 0.000 0.870 107 G HN 0.595 nan 8.290 nan 0.000 0.591 108 E N -0.276 119.900 120.200 -0.040 0.000 2.058 108 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 108 E C 2.619 179.208 176.600 -0.018 0.000 0.997 108 E CA 2.103 58.484 56.400 -0.032 0.000 0.801 108 E CB -0.190 29.493 29.700 -0.029 0.000 0.746 108 E HN 0.655 nan 8.360 nan 0.000 0.450 109 T N -0.223 114.326 114.554 -0.008 0.000 2.720 109 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 109 T C 1.701 176.423 174.700 0.036 0.000 1.037 109 T CA 1.211 63.319 62.100 0.012 0.000 1.144 109 T CB -0.607 68.268 68.868 0.011 0.000 0.864 109 T HN 0.397 nan 8.240 nan 0.000 0.444 110 G N 0.958 109.774 108.800 0.027 0.000 2.421 110 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.216 110 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.216 110 G C 1.696 176.625 174.900 0.049 0.000 1.171 110 G CA 0.864 46.005 45.100 0.068 0.000 0.775 110 G HN 0.447 nan 8.290 nan 0.000 0.543 111 V N 1.555 121.407 119.914 -0.103 0.000 2.427 111 V HA -0.061 4.058 4.120 -0.001 0.000 0.248 111 V C 3.292 179.376 176.094 -0.016 0.000 1.051 111 V CA 1.727 63.883 62.300 -0.239 0.000 1.048 111 V CB -0.764 30.914 31.823 -0.242 0.000 0.666 111 V HN 0.456 nan 8.190 nan 0.000 0.456 112 A N 0.721 123.558 122.820 0.028 0.000 2.076 112 A HA -0.107 4.212 4.320 -0.001 0.000 0.220 112 A C 2.301 179.954 177.584 0.116 0.000 1.160 112 A CA 1.726 53.800 52.037 0.061 0.000 0.653 112 A CB -0.953 18.068 19.000 0.034 0.000 0.801 112 A HN 0.556 nan 8.150 nan 0.000 0.455 113 G N -1.629 107.283 108.800 0.187 0.000 2.534 113 G HA2 0.008 3.967 3.960 -0.001 0.000 0.217 113 G HA3 0.008 3.967 3.960 -0.001 0.000 0.217 113 G C 0.634 175.658 174.900 0.206 0.000 1.128 113 G CA 0.044 45.255 45.100 0.185 0.000 0.784 113 G HN 0.500 nan 8.290 nan 0.000 0.542 114 F N 2.201 122.141 119.950 -0.017 0.000 2.705 114 F HA 0.147 4.673 4.527 -0.003 0.000 0.355 114 F C 2.003 177.792 175.800 -0.018 0.000 1.172 114 F CA -0.622 57.368 58.000 -0.016 0.000 1.332 114 F CB -0.107 38.874 39.000 -0.033 0.000 1.621 114 F HN -0.050 nan 8.300 nan 0.000 0.605 115 T N -0.300 114.310 114.554 0.094 0.000 2.624 115 T HA -0.269 4.080 4.350 -0.001 0.000 0.268 115 T C 1.963 176.680 174.700 0.028 0.000 1.041 115 T CA 1.759 63.887 62.100 0.047 0.000 1.159 115 T CB -0.122 68.757 68.868 0.017 0.000 0.863 115 T HN 0.412 nan 8.240 nan 0.000 0.434 116 N N 0.803 119.510 118.700 0.011 0.000 2.142 116 N HA -0.011 4.728 4.740 -0.001 0.000 0.186 116 N C 2.239 177.750 175.510 0.002 0.000 1.023 116 N CA 0.941 53.989 53.050 -0.004 0.000 0.852 116 N CB -0.550 37.925 38.487 -0.019 0.000 0.998 116 N HN 0.256 nan 8.380 nan 0.000 0.424 117 S N 1.351 117.075 115.700 0.040 0.000 2.356 117 S HA 0.055 4.524 4.470 -0.001 0.000 0.223 117 S C 2.139 176.731 174.600 -0.013 0.000 1.032 117 S CA 0.556 58.780 58.200 0.040 0.000 1.005 117 S CB -0.232 63.060 63.200 0.154 0.000 0.867 117 S HN 0.230 nan 8.310 nan 0.000 0.449 118 L N 0.917 122.151 121.223 0.019 0.000 2.042 118 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 118 L C 2.770 179.620 176.870 -0.034 0.000 1.076 118 L CA 1.370 56.204 54.840 -0.009 0.000 0.749 118 L CB -0.497 41.578 42.059 0.027 0.000 0.893 118 L HN 0.276 nan 8.230 nan 0.000 0.432 119 R N 0.094 120.577 120.500 -0.029 0.000 2.081 119 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 119 R C 2.350 178.600 176.300 -0.084 0.000 1.131 119 R CA 1.519 57.591 56.100 -0.046 0.000 0.960 119 R CB -0.113 30.165 30.300 -0.035 0.000 0.856 119 R HN 0.297 nan 8.270 nan 0.000 0.436 120 M N 0.186 119.731 119.600 -0.092 0.000 2.132 120 M HA -0.152 4.327 4.480 -0.001 0.000 0.263 120 M C 2.178 178.350 176.300 -0.214 0.000 1.065 120 M CA 1.459 56.675 55.300 -0.141 0.000 1.122 120 M CB -0.106 32.428 32.600 -0.110 0.000 1.365 120 M HN 0.158 nan 8.290 nan 0.000 0.411 121 L N -0.496 120.626 121.223 -0.169 0.000 2.093 121 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 121 L C 2.633 179.412 176.870 -0.151 0.000 1.085 121 L CA 1.270 56.023 54.840 -0.146 0.000 0.755 121 L CB -0.621 41.347 42.059 -0.152 0.000 0.904 121 L HN 0.391 nan 8.230 nan 0.000 0.435 122 Q N -0.078 119.657 119.800 -0.108 0.000 2.124 122 Q HA -0.249 4.091 4.340 -0.001 0.000 0.202 122 Q C 1.924 177.838 176.000 -0.143 0.000 0.977 122 Q CA 1.483 57.238 55.803 -0.079 0.000 0.850 122 Q CB 0.086 28.796 28.738 -0.047 0.000 0.901 122 Q HN 0.576 nan 8.270 nan 0.000 0.429 123 Q N -0.222 119.454 119.800 -0.206 0.000 2.444 123 Q HA 0.008 4.347 4.340 -0.001 0.000 0.206 123 Q C -0.408 175.348 176.000 -0.407 0.000 0.948 123 Q CA 0.162 55.823 55.803 -0.237 0.000 0.946 123 Q CB 0.413 29.034 28.738 -0.195 0.000 1.027 123 Q HN 0.186 nan 8.270 nan 0.000 0.513 124 K N 0.283 120.270 120.400 -0.688 0.000 3.129 124 K HA -0.199 4.120 4.320 -0.001 0.000 0.273 124 K C -0.672 175.052 176.600 -1.460 0.000 1.123 124 K CA 0.588 55.979 56.287 -1.494 0.000 0.800 124 K CB -1.445 30.499 32.500 -0.928 0.000 1.238 124 K HN 0.270 nan 8.250 nan 0.000 0.492 125 R N 0.444 120.422 120.500 -0.870 0.000 3.171 125 R HA 0.108 4.447 4.340 -0.001 0.000 0.241 125 R C 0.754 176.843 176.300 -0.352 0.000 1.421 125 R CA -0.370 55.418 56.100 -0.520 0.000 1.444 125 R CB -0.158 29.971 30.300 -0.285 0.000 1.247 125 R HN 0.267 nan 8.270 nan 0.000 0.636 126 W N 1.067 122.347 121.300 -0.034 0.000 2.315 126 W HA -0.214 4.446 4.660 -0.000 0.000 0.323 126 W C 1.201 177.719 176.519 -0.002 0.000 1.233 126 W CA 0.845 58.178 57.345 -0.020 0.000 1.267 126 W CB -0.177 29.287 29.460 0.007 0.000 1.160 126 W HN 0.412 nan 8.180 nan 0.000 0.474 127 D N 0.078 120.594 120.400 0.193 0.000 2.117 127 D HA -0.168 4.471 4.640 -0.001 0.000 0.197 127 D C 1.786 178.125 176.300 0.065 0.000 0.987 127 D CA 1.774 55.845 54.000 0.118 0.000 0.829 127 D CB -0.315 40.533 40.800 0.081 0.000 0.961 127 D HN 0.174 nan 8.370 nan 0.000 0.460 128 E N 0.482 120.693 120.200 0.019 0.000 2.072 128 E HA -0.069 4.281 4.350 -0.001 0.000 0.191 128 E C 2.011 178.616 176.600 0.009 0.000 0.985 128 E CA 1.131 57.528 56.400 -0.004 0.000 0.801 128 E CB -0.273 29.402 29.700 -0.041 0.000 0.750 128 E HN 0.263 nan 8.360 nan 0.000 0.452 129 A N 1.096 123.924 122.820 0.013 0.000 1.930 129 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 129 A C 2.361 179.996 177.584 0.084 0.000 1.175 129 A CA 1.657 53.706 52.037 0.021 0.000 0.627 129 A CB -0.781 18.207 19.000 -0.021 0.000 0.815 129 A HN 0.284 nan 8.150 nan 0.000 0.443 130 A N -0.565 122.329 122.820 0.123 0.000 1.902 130 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 130 A C 2.221 179.855 177.584 0.083 0.000 1.181 130 A CA 1.788 53.917 52.037 0.153 0.000 0.623 130 A CB -0.908 18.184 19.000 0.153 0.000 0.818 130 A HN 0.374 nan 8.150 nan 0.000 0.443 131 V N 1.056 120.996 119.914 0.043 0.000 2.343 131 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 131 V C 2.481 178.570 176.094 -0.010 0.000 1.051 131 V CA 2.127 64.425 62.300 -0.004 0.000 1.036 131 V CB -0.861 30.960 31.823 -0.004 0.000 0.654 131 V HN 0.751 nan 8.190 nan 0.000 0.451 132 N N 0.084 118.797 118.700 0.022 0.000 2.171 132 N HA -0.097 4.642 4.740 -0.001 0.000 0.184 132 N C 1.913 177.473 175.510 0.083 0.000 1.021 132 N CA 1.201 54.267 53.050 0.027 0.000 0.854 132 N CB -0.015 38.488 38.487 0.027 0.000 0.994 132 N HN 0.413 nan 8.380 nan 0.000 0.426 133 L N 0.946 122.272 121.223 0.173 0.000 2.131 133 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 133 L C 2.502 179.571 176.870 0.332 0.000 1.092 133 L CA 1.110 56.174 54.840 0.374 0.000 0.759 133 L CB -0.358 42.002 42.059 0.502 0.000 0.903 133 L HN 0.180 nan 8.230 nan 0.000 0.435 134 A N -0.448 122.376 122.820 0.007 0.000 2.121 134 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 134 A C 1.366 178.773 177.584 -0.295 0.000 1.154 134 A CA 0.880 52.614 52.037 -0.506 0.000 0.679 134 A CB -0.277 18.218 19.000 -0.842 0.000 0.795 134 A HN 0.273 nan 8.150 nan 0.000 0.458 135 K N 1.621 121.980 120.400 -0.068 0.000 2.518 135 K HA 0.256 4.575 4.320 -0.001 0.000 0.244 135 K C -0.637 175.987 176.600 0.040 0.000 1.232 135 K CA 0.199 56.474 56.287 -0.020 0.000 1.189 135 K CB -0.029 32.452 32.500 -0.030 0.000 1.737 135 K HN 0.505 nan 8.250 nan 0.000 0.333 136 S N -1.365 114.417 115.700 0.138 0.000 2.570 136 S HA 0.286 4.755 4.470 -0.001 0.000 0.270 136 S C 0.522 175.270 174.600 0.247 0.000 1.149 136 S CA -1.174 57.133 58.200 0.179 0.000 0.837 136 S CB 1.907 65.321 63.200 0.357 0.000 1.124 136 S HN 0.445 nan 8.310 nan 0.000 0.465 137 R N -0.149 120.479 120.500 0.214 0.000 2.091 137 R HA -0.133 4.206 4.340 -0.001 0.000 0.238 137 R C 1.917 178.386 176.300 0.282 0.000 1.136 137 R CA 2.133 58.356 56.100 0.206 0.000 0.959 137 R CB -0.517 29.888 30.300 0.175 0.000 0.856 137 R HN 0.806 nan 8.270 nan 0.000 0.437 138 W N 0.620 122.050 121.300 0.217 0.000 2.302 138 W HA -0.337 4.323 4.660 0.000 0.000 0.320 138 W C 1.863 178.506 176.519 0.206 0.000 1.241 138 W CA 2.112 59.595 57.345 0.231 0.000 1.264 138 W CB -0.911 28.756 29.460 0.346 0.000 1.154 138 W HN 0.221 nan 8.180 nan 0.000 0.483 139 Y N 1.500 121.746 120.300 -0.090 0.000 2.163 139 Y HA -0.211 4.338 4.550 -0.001 0.000 0.288 139 Y C 2.260 178.041 175.900 -0.198 0.000 1.136 139 Y CA 2.727 60.609 58.100 -0.363 0.000 1.147 139 Y CB -1.025 37.362 38.460 -0.122 0.000 0.987 139 Y HN 0.029 nan 8.280 nan 0.000 0.509 140 N N -0.516 118.234 118.700 0.085 0.000 2.223 140 N HA -0.199 4.540 4.740 -0.001 0.000 0.185 140 N C 1.645 177.107 175.510 -0.080 0.000 1.016 140 N CA 1.459 54.517 53.050 0.013 0.000 0.863 140 N CB -0.066 38.478 38.487 0.096 0.000 0.983 140 N HN 0.378 nan 8.380 nan 0.000 0.429 141 Q N -0.541 119.221 119.800 -0.063 0.000 2.123 141 Q HA 0.044 4.384 4.340 -0.001 0.000 0.196 141 Q C 0.588 176.511 176.000 -0.129 0.000 0.958 141 Q CA 1.122 56.887 55.803 -0.063 0.000 0.841 141 Q CB -0.118 28.626 28.738 0.010 0.000 0.915 141 Q HN 0.435 nan 8.270 nan 0.000 0.455 142 T N -1.667 112.749 114.554 -0.231 0.000 3.466 142 T HA 0.295 4.644 4.350 -0.001 0.000 0.297 142 T C -2.315 172.124 174.700 -0.435 0.000 1.640 142 T CA -1.530 60.417 62.100 -0.255 0.000 1.631 142 T CB 1.220 69.990 68.868 -0.163 0.000 0.928 142 T HN -0.088 nan 8.240 nan 0.000 0.688 143 P HA -0.112 nan 4.420 nan 0.000 0.216 143 P C 1.119 178.109 177.300 -0.517 0.000 1.150 143 P CA 1.159 63.818 63.100 -0.734 0.000 0.837 143 P CB 0.082 31.409 31.700 -0.620 0.000 0.786 144 N N -0.591 117.923 118.700 -0.310 0.000 2.142 144 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 144 N C 2.134 177.531 175.510 -0.189 0.000 1.023 144 N CA 0.452 53.374 53.050 -0.213 0.000 0.852 144 N CB -0.296 38.102 38.487 -0.148 0.000 0.998 144 N HN 0.067 nan 8.380 nan 0.000 0.424 145 R N 1.304 121.700 120.500 -0.174 0.000 2.062 145 R HA -0.056 4.283 4.340 -0.001 0.000 0.231 145 R C 2.181 178.418 176.300 -0.105 0.000 1.136 145 R CA 1.399 57.445 56.100 -0.090 0.000 0.948 145 R CB -0.288 30.010 30.300 -0.004 0.000 0.845 145 R HN 0.156 nan 8.270 nan 0.000 0.430 146 A N 1.464 124.064 122.820 -0.366 0.000 1.917 146 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 146 A C 2.092 179.601 177.584 -0.124 0.000 1.182 146 A CA 1.821 53.499 52.037 -0.597 0.000 0.633 146 A CB -0.442 17.803 19.000 -1.259 0.000 0.819 146 A HN 0.385 nan 8.150 nan 0.000 0.448 147 K N -0.871 119.455 120.400 -0.124 0.000 2.097 147 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 147 K C 2.383 178.997 176.600 0.023 0.000 1.049 147 K CA 1.360 57.669 56.287 0.037 0.000 0.933 147 K CB -0.175 32.313 32.500 -0.020 0.000 0.717 147 K HN 0.406 nan 8.250 nan 0.000 0.442 148 R N 0.328 120.797 120.500 -0.053 0.000 2.073 148 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 148 R C 2.317 178.650 176.300 0.055 0.000 1.134 148 R CA 1.420 57.451 56.100 -0.114 0.000 0.952 148 R CB -0.540 29.556 30.300 -0.341 0.000 0.850 148 R HN 0.023 nan 8.270 nan 0.000 0.433 149 V N 1.558 121.569 119.914 0.162 0.000 2.255 149 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 149 V C 2.322 178.509 176.094 0.155 0.000 1.051 149 V CA 1.900 64.318 62.300 0.196 0.000 1.018 149 V CB -0.415 31.636 31.823 0.380 0.000 0.641 149 V HN 0.276 nan 8.190 nan 0.000 0.445 150 I N -0.086 120.664 120.570 0.301 0.000 2.208 150 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 150 I C 2.527 178.787 176.117 0.237 0.000 1.097 150 I CA 1.982 63.497 61.300 0.358 0.000 1.363 150 I CB -0.663 37.546 38.000 0.350 0.000 1.051 150 I HN 0.321 nan 8.210 nan 0.000 0.413 151 T N -0.126 114.513 114.554 0.142 0.000 2.788 151 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 151 T C 1.878 176.604 174.700 0.044 0.000 1.044 151 T CA 1.944 64.095 62.100 0.085 0.000 1.139 151 T CB -0.371 68.522 68.868 0.042 0.000 0.867 151 T HN 0.400 nan 8.240 nan 0.000 0.454 152 T N 1.457 116.023 114.554 0.019 0.000 2.746 152 T HA 0.006 4.355 4.350 -0.001 0.000 0.267 152 T C 1.610 176.225 174.700 -0.140 0.000 1.039 152 T CA 0.986 63.029 62.100 -0.096 0.000 1.142 152 T CB -0.551 68.256 68.868 -0.101 0.000 0.866 152 T HN 0.408 nan 8.240 nan 0.000 0.444 153 F N 0.920 120.822 119.950 -0.080 0.000 2.234 153 F HA -0.004 4.523 4.527 -0.000 0.000 0.299 153 F C 2.848 178.536 175.800 -0.188 0.000 1.087 153 F CA 0.500 58.418 58.000 -0.137 0.000 1.340 153 F CB -0.039 38.989 39.000 0.046 0.000 1.031 153 F HN -0.021 nan 8.300 nan 0.000 0.500 154 R N 0.102 120.696 120.500 0.156 0.000 2.070 154 R HA -0.167 4.172 4.340 -0.001 0.000 0.233 154 R C 2.216 178.486 176.300 -0.050 0.000 1.137 154 R CA 2.154 58.318 56.100 0.107 0.000 0.945 154 R CB -0.434 29.945 30.300 0.131 0.000 0.845 154 R HN 0.322 nan 8.270 nan 0.000 0.430 155 T N -4.788 109.702 114.554 -0.106 0.000 3.015 155 T HA 0.198 4.548 4.350 -0.001 0.000 0.250 155 T C 1.238 175.784 174.700 -0.256 0.000 1.057 155 T CA 0.573 62.588 62.100 -0.141 0.000 1.066 155 T CB 0.857 69.681 68.868 -0.073 0.000 0.959 155 T HN 0.405 nan 8.240 nan 0.000 0.488 156 G N 1.695 110.292 108.800 -0.339 0.000 2.143 156 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.248 156 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.248 156 G C 0.240 174.913 174.900 -0.378 0.000 0.991 156 G CA 0.783 45.635 45.100 -0.413 0.000 0.689 156 G HN 1.257 nan 8.290 nan 0.000 0.522 157 T N -4.644 109.722 114.554 -0.314 0.000 2.883 157 T HA 0.593 4.942 4.350 -0.001 0.000 0.284 157 T C 0.466 175.002 174.700 -0.273 0.000 1.041 157 T CA -0.409 61.526 62.100 -0.275 0.000 1.007 157 T CB 1.353 70.169 68.868 -0.087 0.000 1.220 157 T HN 0.274 nan 8.240 nan 0.000 0.552 158 W N 0.214 121.522 121.300 0.013 0.000 3.316 158 W HA 0.227 4.887 4.660 -0.001 0.000 0.327 158 W C 1.030 177.610 176.519 0.103 0.000 1.232 158 W CA -0.544 56.842 57.345 0.068 0.000 1.805 158 W CB 0.058 29.539 29.460 0.035 0.000 1.090 158 W HN 0.726 nan 8.180 nan 0.000 0.654 159 D N 0.961 121.498 120.400 0.228 0.000 2.191 159 D HA -0.262 4.377 4.640 -0.001 0.000 0.195 159 D C 2.192 178.565 176.300 0.122 0.000 1.003 159 D CA 1.930 56.019 54.000 0.148 0.000 0.867 159 D CB -0.680 40.163 40.800 0.072 0.000 0.926 159 D HN 0.217 nan 8.370 nan 0.000 0.450 160 A N -0.602 122.281 122.820 0.106 0.000 2.121 160 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 160 A C 1.470 178.933 177.584 -0.202 0.000 1.154 160 A CA 0.906 52.906 52.037 -0.061 0.000 0.679 160 A CB -0.530 18.390 19.000 -0.132 0.000 0.795 160 A HN 0.297 nan 8.150 nan 0.000 0.458 161 Y N -1.130 119.237 120.300 0.112 0.000 2.442 161 Y HA 0.186 4.735 4.550 -0.002 0.000 0.250 161 Y C 1.971 177.899 175.900 0.047 0.000 1.113 161 Y CA 0.366 58.516 58.100 0.084 0.000 1.273 161 Y CB 0.353 38.885 38.460 0.121 0.000 1.138 161 Y HN 0.166 nan 8.280 nan 0.000 0.522 162 K N 0.072 120.575 120.400 0.171 0.000 2.365 162 K HA -0.084 4.235 4.320 -0.001 0.000 0.199 162 K C 1.298 177.930 176.600 0.053 0.000 1.045 162 K CA 0.716 57.065 56.287 0.104 0.000 0.962 162 K CB 0.030 32.592 32.500 0.104 0.000 0.759 162 K HN 0.222 nan 8.250 nan 0.000 0.469 163 N N 0.662 119.383 118.700 0.035 0.000 2.013 163 N HA -0.118 4.621 4.740 -0.001 0.000 0.195 163 N C 0.513 176.027 175.510 0.007 0.000 1.051 163 N CA 0.917 53.972 53.050 0.008 0.000 0.851 163 N CB -0.344 38.131 38.487 -0.020 0.000 1.044 163 N HN -0.060 nan 8.380 nan 0.000 0.422 164 L N 0.000 121.228 121.223 0.008 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.847 54.840 0.011 0.000 0.813 164 L CB 0.000 42.066 42.059 0.012 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502