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 1qk8_1_A DATA FIRST_RESID 3 DATA SEQUENCE GLDKYLPGIE KLRRGDGEVE VKSLAGKLVF FYFSASWCPP CRGFTPQLIE DATA SEQUENCE FYDKFHESKN FEVVFCTWDE EEDGFAGYFA KMPWLAVPFA QSEAVQKLSK DATA SEQUENCE HFNVESIPTL IGVDADSGDV VTTRARATLV KDPEGEQFPW KDA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 4.699 3.960 1.231 0.000 0.244 3 G C 0.000 174.957 174.900 0.095 0.000 0.946 3 G CA 0.000 45.136 45.100 0.060 0.000 0.502 4 L N 1.308 122.614 121.223 0.139 0.000 2.446 4 L HA 0.196 5.274 4.340 1.231 0.000 0.219 4 L C 2.026 178.971 176.870 0.124 0.000 1.116 4 L CA 0.449 55.432 54.840 0.239 0.000 0.844 4 L CB -0.049 42.162 42.059 0.254 0.000 0.970 4 L HN 0.066 nan 8.230 nan 0.000 0.457 5 D N 0.971 121.393 120.400 0.036 0.000 2.172 5 D HA -0.262 5.116 4.640 1.231 0.000 0.196 5 D C 2.119 178.367 176.300 -0.086 0.000 0.999 5 D CA 1.342 55.335 54.000 -0.012 0.000 0.856 5 D CB 0.068 40.858 40.800 -0.017 0.000 0.934 5 D HN 0.229 nan 8.370 nan 0.000 0.453 6 K N -0.846 119.427 120.400 -0.211 0.000 2.217 6 K HA -0.140 4.919 4.320 1.231 0.000 0.202 6 K C 1.357 177.680 176.600 -0.463 0.000 1.051 6 K CA 0.917 56.970 56.287 -0.390 0.000 0.952 6 K CB -0.012 32.151 32.500 -0.561 0.000 0.736 6 K HN 0.197 nan 8.250 nan 0.000 0.453 7 Y N 0.038 120.321 120.300 -0.028 0.000 2.503 7 Y HA 0.227 5.519 4.550 1.235 0.000 0.277 7 Y C 0.555 176.409 175.900 -0.076 0.000 1.102 7 Y CA 0.130 58.183 58.100 -0.079 0.000 1.261 7 Y CB 0.609 39.095 38.460 0.043 0.000 1.096 7 Y HN -0.119 nan 8.280 nan 0.000 0.546 8 L N 2.511 123.805 121.223 0.119 0.000 2.678 8 L HA 0.349 5.428 4.340 1.231 0.000 0.250 8 L C -2.714 174.180 176.870 0.040 0.000 1.455 8 L CA -1.664 53.224 54.840 0.080 0.000 0.823 8 L CB 0.822 42.970 42.059 0.148 0.000 1.107 8 L HN -0.208 nan 8.230 nan 0.000 0.514 9 P HA 0.094 nan 4.420 nan 0.000 0.266 9 P C 0.996 178.294 177.300 -0.003 0.000 1.215 9 P CA 0.871 63.963 63.100 -0.014 0.000 0.763 9 P CB 1.200 32.876 31.700 -0.041 0.000 0.806 10 G N 3.182 111.985 108.800 0.005 0.000 2.143 10 G HA2 -0.249 4.449 3.960 1.231 0.000 0.248 10 G HA3 -0.249 4.449 3.960 1.231 0.000 0.248 10 G C -0.019 174.891 174.900 0.016 0.000 0.991 10 G CA -0.272 44.832 45.100 0.008 0.000 0.689 10 G HN 0.534 nan 8.290 nan 0.000 0.522 11 I N 0.980 121.567 120.570 0.028 0.000 2.330 11 I HA 0.278 5.187 4.170 1.231 0.000 0.286 11 I C 1.178 177.326 176.117 0.050 0.000 1.025 11 I CA -0.617 60.705 61.300 0.037 0.000 1.197 11 I CB 1.097 39.122 38.000 0.042 0.000 1.358 11 I HN 0.249 nan 8.210 nan 0.000 0.467 12 E N 4.818 125.045 120.200 0.046 0.000 2.385 12 E HA 0.107 5.196 4.350 1.231 0.000 0.194 12 E C -0.081 176.556 176.600 0.063 0.000 1.013 12 E CA 0.401 56.832 56.400 0.052 0.000 0.866 12 E CB 0.338 30.064 29.700 0.043 0.000 0.832 12 E HN 0.408 nan 8.360 nan 0.000 0.500 13 K N 1.038 121.477 120.400 0.064 0.000 2.375 13 K HA 0.528 5.587 4.320 1.231 0.000 0.249 13 K C -0.750 175.900 176.600 0.084 0.000 0.942 13 K CA -0.533 55.799 56.287 0.075 0.000 0.806 13 K CB 2.704 35.245 32.500 0.068 0.000 1.227 13 K HN -0.077 nan 8.250 nan 0.000 0.430 14 L N 1.791 123.076 121.223 0.103 0.000 2.354 14 L HA 0.519 5.598 4.340 1.231 0.000 0.264 14 L C 0.030 176.983 176.870 0.138 0.000 1.008 14 L CA -1.339 53.569 54.840 0.114 0.000 0.819 14 L CB 1.602 43.743 42.059 0.136 0.000 1.339 14 L HN 0.292 nan 8.230 nan 0.000 0.420 15 R N 1.742 122.324 120.500 0.136 0.000 2.594 15 R HA 0.424 5.503 4.340 1.231 0.000 0.272 15 R C -0.473 176.031 176.300 0.340 0.000 1.074 15 R CA -0.276 55.954 56.100 0.216 0.000 1.105 15 R CB 0.432 30.855 30.300 0.206 0.000 1.008 15 R HN 0.539 nan 8.270 nan 0.000 0.472 16 R N 0.203 120.926 120.500 0.372 0.000 2.512 16 R HA 0.311 5.390 4.340 1.231 0.000 0.291 16 R C 0.225 176.652 176.300 0.211 0.000 1.097 16 R CA 0.462 56.767 56.100 0.342 0.000 0.940 16 R CB 1.206 31.637 30.300 0.219 0.000 1.198 16 R HN 0.825 nan 8.270 nan 0.000 0.429 17 G N 3.363 112.210 108.800 0.078 0.000 2.651 17 G HA2 -0.377 4.322 3.960 1.231 0.000 0.315 17 G HA3 -0.377 4.322 3.960 1.231 0.000 0.315 17 G C 0.129 175.063 174.900 0.057 0.000 1.258 17 G CA 0.643 45.712 45.100 -0.050 0.000 1.002 17 G HN 0.728 nan 8.290 nan 0.000 0.551 18 D N 2.186 122.616 120.400 0.050 0.000 2.339 18 D HA 0.330 5.709 4.640 1.231 0.000 0.217 18 D C 1.241 177.606 176.300 0.109 0.000 1.050 18 D CA 1.161 55.209 54.000 0.080 0.000 0.856 18 D CB 0.498 41.323 40.800 0.041 0.000 0.922 18 D HN 0.657 nan 8.370 nan 0.000 0.518 19 G N 0.131 109.004 108.800 0.122 0.000 3.252 19 G HA2 0.490 5.188 3.960 1.231 0.000 0.181 19 G HA3 0.490 5.188 3.960 1.231 0.000 0.181 19 G C -0.755 174.233 174.900 0.147 0.000 1.187 19 G CA -0.493 44.678 45.100 0.119 0.000 0.886 19 G HN -0.062 nan 8.290 nan 0.000 0.615 20 E N -1.171 119.102 120.200 0.121 0.000 2.343 20 E HA 0.543 5.632 4.350 1.231 0.000 0.270 20 E C -1.057 175.609 176.600 0.111 0.000 0.895 20 E CA -0.902 55.571 56.400 0.122 0.000 0.767 20 E CB 2.929 32.688 29.700 0.099 0.000 1.248 20 E HN 0.532 nan 8.360 nan 0.000 0.440 21 V N -1.717 118.267 119.914 0.117 0.000 3.001 21 V HA 0.530 5.389 4.120 1.231 0.000 0.314 21 V C -0.563 175.589 176.094 0.097 0.000 1.099 21 V CA -1.037 61.327 62.300 0.106 0.000 0.989 21 V CB 1.803 33.697 31.823 0.120 0.000 1.040 21 V HN 0.628 nan 8.190 nan 0.000 0.434 22 E N 1.322 121.573 120.200 0.084 0.000 2.331 22 E HA 0.359 5.448 4.350 1.231 0.000 0.272 22 E C 0.657 177.309 176.600 0.086 0.000 1.036 22 E CA -0.503 55.943 56.400 0.077 0.000 0.864 22 E CB 2.006 31.744 29.700 0.063 0.000 1.035 22 E HN 0.530 nan 8.360 nan 0.000 0.408 23 V N 3.439 123.405 119.914 0.087 0.000 2.469 23 V HA -0.256 4.603 4.120 1.231 0.000 0.251 23 V C 1.875 178.021 176.094 0.087 0.000 1.064 23 V CA 1.521 63.879 62.300 0.097 0.000 1.066 23 V CB -0.400 31.483 31.823 0.099 0.000 0.667 23 V HN 0.604 nan 8.190 nan 0.000 0.461 24 K N 0.890 121.333 120.400 0.071 0.000 2.281 24 K HA -0.111 4.947 4.320 1.231 0.000 0.203 24 K C 2.260 178.897 176.600 0.062 0.000 1.046 24 K CA 1.544 57.868 56.287 0.062 0.000 0.938 24 K CB -0.738 31.792 32.500 0.050 0.000 0.737 24 K HN 0.708 nan 8.250 nan 0.000 0.458 25 S N 0.382 116.123 115.700 0.068 0.000 2.555 25 S HA -0.006 5.203 4.470 1.231 0.000 0.230 25 S C 1.633 176.277 174.600 0.074 0.000 0.978 25 S CA 0.353 58.594 58.200 0.068 0.000 0.934 25 S CB -0.345 62.900 63.200 0.075 0.000 0.766 25 S HN 0.243 nan 8.310 nan 0.000 0.533 26 L N 1.284 122.555 121.223 0.080 0.000 2.611 26 L HA 0.388 5.466 4.340 1.231 0.000 0.229 26 L C 1.255 178.164 176.870 0.067 0.000 1.137 26 L CA -0.217 54.672 54.840 0.081 0.000 0.901 26 L CB -0.692 41.421 42.059 0.090 0.000 1.098 26 L HN 0.323 nan 8.230 nan 0.000 0.456 27 A N 0.438 123.293 122.820 0.059 0.000 2.567 27 A HA 0.319 5.377 4.320 1.231 0.000 0.240 27 A C 1.538 179.149 177.584 0.044 0.000 1.053 27 A CA 0.900 52.967 52.037 0.049 0.000 0.755 27 A CB -0.265 18.760 19.000 0.042 0.000 0.978 27 A HN 0.635 nan 8.150 nan 0.000 0.507 28 G N 1.791 110.616 108.800 0.041 0.000 2.212 28 G HA2 -0.255 4.443 3.960 1.231 0.000 0.266 28 G HA3 -0.255 4.443 3.960 1.231 0.000 0.266 28 G C 0.371 175.296 174.900 0.042 0.000 0.978 28 G CA 0.947 46.068 45.100 0.036 0.000 0.632 28 G HN 0.880 nan 8.290 nan 0.000 0.537 29 K N -0.379 120.051 120.400 0.050 0.000 2.090 29 K HA 0.663 5.722 4.320 1.231 0.000 0.249 29 K C -0.164 176.459 176.600 0.038 0.000 0.995 29 K CA -1.005 55.321 56.287 0.066 0.000 0.914 29 K CB 1.727 34.279 32.500 0.086 0.000 1.057 29 K HN 0.153 nan 8.250 nan 0.000 0.462 30 L N 1.684 122.943 121.223 0.059 0.000 2.331 30 L HA 0.187 5.265 4.340 1.231 0.000 0.278 30 L C -1.060 175.735 176.870 -0.124 0.000 1.106 30 L CA -0.085 54.706 54.840 -0.080 0.000 0.824 30 L CB 1.117 43.107 42.059 -0.115 0.000 1.142 30 L HN 0.238 nan 8.230 nan 0.000 0.443 31 V N 6.342 126.079 119.914 -0.294 0.000 2.384 31 V HA 0.385 5.244 4.120 1.231 0.000 0.287 31 V C -0.428 175.300 176.094 -0.609 0.000 1.020 31 V CA -0.352 61.745 62.300 -0.338 0.000 0.850 31 V CB 1.003 32.618 31.823 -0.347 0.000 0.987 31 V HN 0.514 nan 8.190 nan 0.000 0.436 32 F N 4.521 124.315 119.950 -0.260 0.000 2.410 32 F HA 0.590 5.845 4.527 1.213 0.000 0.349 32 F C -0.025 175.528 175.800 -0.412 0.000 1.117 32 F CA -0.637 57.186 58.000 -0.295 0.000 1.104 32 F CB 1.133 40.052 39.000 -0.134 0.000 1.122 32 F HN 0.319 nan 8.300 nan 0.000 0.483 33 F N 3.717 123.689 119.950 0.037 0.000 2.421 33 F HA 0.175 5.414 4.527 1.187 0.000 0.358 33 F C -0.258 175.445 175.800 -0.163 0.000 1.115 33 F CA -0.940 56.959 58.000 -0.169 0.000 1.160 33 F CB 0.162 38.994 39.000 -0.279 0.000 1.123 33 F HN 0.296 nan 8.300 nan 0.000 0.508 34 Y N 5.294 125.483 120.300 -0.185 0.000 2.434 34 Y HA 0.447 5.696 4.550 1.165 0.000 0.341 34 Y C -1.294 174.515 175.900 -0.152 0.000 0.965 34 Y CA -2.225 55.807 58.100 -0.113 0.000 1.205 34 Y CB -0.043 38.335 38.460 -0.137 0.000 1.121 34 Y HN 0.376 nan 8.280 nan 0.000 0.507 35 F N 4.388 124.216 119.950 -0.202 0.000 2.404 35 F HA 0.509 5.822 4.527 1.310 0.000 0.358 35 F C 0.643 176.015 175.800 -0.713 0.000 1.120 35 F CA 0.043 57.766 58.000 -0.462 0.000 1.144 35 F CB 1.123 39.782 39.000 -0.568 0.000 1.133 35 F HN 0.433 nan 8.300 nan 0.000 0.495 36 S N 2.168 117.642 115.700 -0.377 0.000 2.643 36 S HA 0.935 6.144 4.470 1.231 0.000 0.270 36 S C -1.584 172.992 174.600 -0.040 0.000 1.166 36 S CA -0.278 57.727 58.200 -0.325 0.000 0.815 36 S CB 1.535 64.394 63.200 -0.569 0.000 1.139 36 S HN 0.964 nan 8.310 nan 0.000 0.472 37 A N 0.605 123.269 122.820 -0.259 0.000 2.605 37 A HA 0.636 5.695 4.320 1.231 0.000 0.294 37 A C 0.683 177.789 177.584 -0.796 0.000 1.062 37 A CA 0.187 51.913 52.037 -0.519 0.000 0.682 37 A CB 0.637 19.012 19.000 -1.040 0.000 1.278 37 A HN 1.581 nan 8.150 nan 0.000 0.410 38 S N 0.397 115.452 115.700 -1.076 0.000 2.419 38 S HA -0.146 5.062 4.470 1.231 0.000 0.233 38 S C 1.404 175.879 174.600 -0.209 0.000 1.016 38 S CA 1.736 59.483 58.200 -0.755 0.000 0.974 38 S CB -0.583 62.286 63.200 -0.551 0.000 0.786 38 S HN 1.299 nan 8.310 nan 0.000 0.492 39 W N 0.828 122.083 121.300 -0.076 0.000 3.047 39 W HA 0.362 5.773 4.660 1.252 0.000 0.250 39 W C 0.648 177.191 176.519 0.040 0.000 1.314 39 W CA -0.515 56.834 57.345 0.008 0.000 1.540 39 W CB -1.178 28.307 29.460 0.040 0.000 1.127 39 W HN 0.343 nan 8.180 nan 0.000 0.679 40 C N 5.594 124.770 119.300 -0.206 0.000 2.442 40 C HA 0.236 5.435 4.460 1.231 0.000 0.362 40 C C -0.309 174.695 174.990 0.025 0.000 1.242 40 C CA -1.777 57.151 59.018 -0.151 0.000 1.741 40 C CB 0.317 27.727 27.740 -0.550 0.000 2.378 40 C HN -0.014 nan 8.230 nan 0.000 0.549 41 P HA -0.042 nan 4.420 nan 0.000 0.214 41 P C -1.346 176.000 177.300 0.076 0.000 1.162 41 P CA 2.001 65.159 63.100 0.097 0.000 0.879 41 P CB -0.836 30.929 31.700 0.108 0.000 0.786 42 P HA -0.007 nan 4.420 nan 0.000 0.226 42 P C 0.916 178.279 177.300 0.105 0.000 1.153 42 P CA 0.842 63.981 63.100 0.066 0.000 0.777 42 P CB -0.648 31.070 31.700 0.030 0.000 0.794 43 C N -0.187 119.169 119.300 0.094 0.000 2.432 43 C HA -0.007 5.191 4.460 1.231 0.000 0.280 43 C C 2.802 177.919 174.990 0.211 0.000 1.353 43 C CA 0.445 59.572 59.018 0.182 0.000 1.766 43 C CB -1.490 26.303 27.740 0.089 0.000 1.924 43 C HN 0.276 nan 8.230 nan 0.000 0.509 44 R N 0.599 121.184 120.500 0.142 0.000 2.073 44 R HA -0.085 4.994 4.340 1.231 0.000 0.234 44 R C 2.449 178.811 176.300 0.103 0.000 1.134 44 R CA 1.805 57.976 56.100 0.118 0.000 0.952 44 R CB -0.661 29.692 30.300 0.089 0.000 0.850 44 R HN 0.612 nan 8.270 nan 0.000 0.433 45 G N -0.473 108.395 108.800 0.114 0.000 2.551 45 G HA2 -0.209 4.489 3.960 1.231 0.000 0.216 45 G HA3 -0.209 4.489 3.960 1.231 0.000 0.216 45 G C 1.111 176.086 174.900 0.125 0.000 1.137 45 G CA -0.139 45.018 45.100 0.095 0.000 0.798 45 G HN 0.218 nan 8.290 nan 0.000 0.536 46 F N 2.115 122.086 119.950 0.036 0.000 2.187 46 F HA 0.052 5.308 4.527 1.215 0.000 0.295 46 F C 2.721 178.539 175.800 0.029 0.000 1.091 46 F CA 1.691 59.704 58.000 0.021 0.000 1.308 46 F CB -0.424 38.598 39.000 0.038 0.000 1.030 46 F HN 0.068 nan 8.300 nan 0.000 0.487 47 T N 2.005 116.585 114.554 0.044 0.000 2.699 47 T HA -0.148 4.940 4.350 1.231 0.000 0.268 47 T C -0.618 173.988 174.700 -0.157 0.000 1.036 47 T CA 2.047 64.129 62.100 -0.030 0.000 1.147 47 T CB -1.404 67.554 68.868 0.150 0.000 0.862 47 T HN 0.211 nan 8.240 nan 0.000 0.446 48 P HA -0.007 nan 4.420 nan 0.000 0.219 48 P C 1.553 178.768 177.300 -0.143 0.000 1.150 48 P CA 0.974 64.001 63.100 -0.122 0.000 0.814 48 P CB -0.095 31.556 31.700 -0.081 0.000 0.787 49 Q N -0.950 118.709 119.800 -0.234 0.000 2.119 49 Q HA -0.124 4.955 4.340 1.231 0.000 0.201 49 Q C 2.010 177.851 176.000 -0.266 0.000 0.972 49 Q CA 0.947 56.609 55.803 -0.235 0.000 0.847 49 Q CB -0.778 27.798 28.738 -0.270 0.000 0.903 49 Q HN 0.177 nan 8.270 nan 0.000 0.433 50 L N 0.653 121.558 121.223 -0.531 0.000 2.093 50 L HA -0.092 4.987 4.340 1.231 0.000 0.208 50 L C 1.890 178.842 176.870 0.137 0.000 1.085 50 L CA 1.403 56.043 54.840 -0.332 0.000 0.755 50 L CB -0.195 41.435 42.059 -0.716 0.000 0.904 50 L HN 0.181 nan 8.230 nan 0.000 0.435 51 I N -0.477 120.169 120.570 0.126 0.000 2.179 51 I HA -0.291 4.618 4.170 1.231 0.000 0.242 51 I C 2.512 178.727 176.117 0.164 0.000 1.088 51 I CA 1.640 63.033 61.300 0.154 0.000 1.357 51 I CB -0.330 37.601 38.000 -0.115 0.000 1.051 51 I HN 0.417 nan 8.210 nan 0.000 0.409 52 E N 0.922 121.172 120.200 0.082 0.000 2.077 52 E HA -0.285 4.803 4.350 1.231 0.000 0.193 52 E C 2.218 178.890 176.600 0.121 0.000 0.989 52 E CA 1.440 57.877 56.400 0.062 0.000 0.800 52 E CB -0.147 29.574 29.700 0.035 0.000 0.746 52 E HN 0.410 nan 8.360 nan 0.000 0.452 53 F N 0.150 120.165 119.950 0.109 0.000 2.134 53 F HA -0.210 5.050 4.527 1.223 0.000 0.299 53 F C 2.144 178.171 175.800 0.379 0.000 1.097 53 F CA 1.750 59.900 58.000 0.249 0.000 1.264 53 F CB -0.479 38.685 39.000 0.273 0.000 1.001 53 F HN 0.132 nan 8.300 nan 0.000 0.479 54 Y N 1.127 121.689 120.300 0.435 0.000 2.181 54 Y HA -0.254 5.062 4.550 1.277 0.000 0.288 54 Y C 2.199 178.210 175.900 0.185 0.000 1.146 54 Y CA 2.159 60.508 58.100 0.415 0.000 1.164 54 Y CB -0.635 38.113 38.460 0.479 0.000 0.982 54 Y HN 0.040 nan 8.280 nan 0.000 0.515 55 D N -0.041 120.487 120.400 0.214 0.000 2.144 55 D HA -0.137 5.241 4.640 1.231 0.000 0.200 55 D C 1.975 178.161 176.300 -0.190 0.000 0.978 55 D CA 1.362 55.386 54.000 0.040 0.000 0.833 55 D CB -0.136 40.680 40.800 0.027 0.000 0.961 55 D HN 0.406 nan 8.370 nan 0.000 0.470 56 K N -0.682 119.477 120.400 -0.402 0.000 2.057 56 K HA -0.050 5.009 4.320 1.231 0.000 0.206 56 K C 1.069 177.138 176.600 -0.885 0.000 1.050 56 K CA 0.889 56.685 56.287 -0.819 0.000 0.935 56 K CB 0.076 31.629 32.500 -1.577 0.000 0.715 56 K HN 0.144 nan 8.250 nan 0.000 0.439 57 F N -0.792 118.917 119.950 -0.403 0.000 2.746 57 F HA 0.101 5.364 4.527 1.227 0.000 0.320 57 F C 1.863 177.258 175.800 -0.676 0.000 1.097 57 F CA -0.423 57.285 58.000 -0.487 0.000 1.195 57 F CB -0.197 38.423 39.000 -0.632 0.000 1.056 57 F HN 0.097 nan 8.300 nan 0.000 0.562 58 H N 0.498 119.027 119.070 -0.901 0.000 2.387 58 H HA -0.091 5.213 4.556 1.246 0.000 0.299 58 H C 0.955 175.804 175.328 -0.800 0.000 1.099 58 H CA 2.146 57.283 56.048 -1.517 0.000 1.315 58 H CB -0.330 28.413 29.762 -1.699 0.000 1.380 58 H HN 0.355 nan 8.280 nan 0.000 0.513 59 E N 1.051 120.607 120.200 -1.074 0.000 2.042 59 E HA -0.093 4.995 4.350 1.231 0.000 0.189 59 E C 2.700 179.086 176.600 -0.356 0.000 0.974 59 E CA 1.307 57.321 56.400 -0.645 0.000 0.806 59 E CB 0.049 29.387 29.700 -0.603 0.000 0.769 59 E HN 0.603 nan 8.360 nan 0.000 0.451 60 S N 1.181 116.706 115.700 -0.292 0.000 2.402 60 S HA -0.085 5.124 4.470 1.231 0.000 0.229 60 S C 1.638 176.161 174.600 -0.129 0.000 1.021 60 S CA 0.881 58.986 58.200 -0.157 0.000 0.974 60 S CB -0.112 63.037 63.200 -0.085 0.000 0.800 60 S HN 0.063 nan 8.310 nan 0.000 0.484 61 K N 1.412 121.718 120.400 -0.156 0.000 2.397 61 K HA 0.235 5.294 4.320 1.231 0.000 0.202 61 K C -0.054 176.605 176.600 0.098 0.000 1.022 61 K CA -0.157 56.063 56.287 -0.112 0.000 1.141 61 K CB -0.254 31.964 32.500 -0.471 0.000 0.857 61 K HN 0.502 nan 8.250 nan 0.000 0.514 62 N N 1.313 119.994 118.700 -0.032 0.000 2.667 62 N HA -0.202 5.276 4.740 1.231 0.000 0.263 62 N C -1.148 174.478 175.510 0.192 0.000 1.038 62 N CA 0.283 53.343 53.050 0.017 0.000 0.749 62 N CB -0.801 37.712 38.487 0.043 0.000 0.892 62 N HN 0.199 nan 8.380 nan 0.000 0.546 63 F N -0.740 119.294 119.950 0.141 0.000 2.640 63 F HA 0.853 6.109 4.527 1.215 0.000 0.324 63 F C -0.320 175.644 175.800 0.274 0.000 1.077 63 F CA -1.180 56.956 58.000 0.226 0.000 0.965 63 F CB 1.389 40.648 39.000 0.431 0.000 1.351 63 F HN -0.045 nan 8.300 nan 0.000 0.487 64 E N 0.314 120.834 120.200 0.533 0.000 2.393 64 E HA 0.717 5.805 4.350 1.231 0.000 0.273 64 E C -2.081 174.844 176.600 0.543 0.000 0.918 64 E CA -0.864 55.831 56.400 0.490 0.000 0.773 64 E CB 2.467 32.340 29.700 0.288 0.000 1.275 64 E HN 0.661 nan 8.360 nan 0.000 0.451 65 V N 2.563 122.735 119.914 0.430 0.000 2.555 65 V HA 0.553 5.411 4.120 1.231 0.000 0.302 65 V C -0.768 175.312 176.094 -0.023 0.000 1.038 65 V CA -0.849 61.461 62.300 0.016 0.000 0.887 65 V CB 1.876 33.313 31.823 -0.643 0.000 0.991 65 V HN 0.553 nan 8.190 nan 0.000 0.434 66 V N 5.273 125.179 119.914 -0.014 0.000 2.376 66 V HA 0.354 5.213 4.120 1.231 0.000 0.287 66 V C -0.414 175.788 176.094 0.179 0.000 1.015 66 V CA -0.573 61.811 62.300 0.141 0.000 0.834 66 V CB 1.334 33.266 31.823 0.180 0.000 1.001 66 V HN 0.709 nan 8.190 nan 0.000 0.428 67 F N 5.677 125.709 119.950 0.137 0.000 2.504 67 F HA 0.356 5.051 4.527 0.281 0.000 0.369 67 F C 0.225 176.060 175.800 0.059 0.000 1.082 67 F CA -0.692 57.403 58.000 0.158 0.000 1.216 67 F CB 0.370 39.599 39.000 0.382 0.000 1.108 67 F HN 0.434 nan 8.300 nan 0.000 0.554 68 C N 6.464 125.458 119.300 -0.509 0.000 2.301 68 C HA 0.291 5.490 4.460 1.231 0.000 0.313 68 C C 0.464 175.102 174.990 -0.587 0.000 1.121 68 C CA -0.724 57.956 59.018 -0.564 0.000 1.507 68 C CB -0.162 27.151 27.740 -0.711 0.000 1.975 68 C HN 0.946 nan 8.230 nan 0.000 0.425 69 T N 1.520 115.651 114.554 -0.705 0.000 2.919 69 T HA 0.131 5.219 4.350 1.231 0.000 0.302 69 T C 0.278 175.159 174.700 0.302 0.000 1.031 69 T CA 0.477 62.418 62.100 -0.264 0.000 1.127 69 T CB 0.344 69.249 68.868 0.061 0.000 0.952 69 T HN 0.767 nan 8.240 nan 0.000 0.540 70 W N 2.366 123.716 121.300 0.085 0.000 3.132 70 W HA 0.340 5.738 4.660 1.230 0.000 0.364 70 W C 0.413 177.174 176.519 0.405 0.000 1.129 70 W CA -1.032 56.437 57.345 0.207 0.000 1.815 70 W CB -0.113 29.478 29.460 0.217 0.000 1.099 70 W HN 0.605 nan 8.180 nan 0.000 0.605 71 D N 0.516 121.236 120.400 0.534 0.000 2.372 71 D HA 0.033 5.411 4.640 1.231 0.000 0.243 71 D C 0.737 177.377 176.300 0.567 0.000 1.121 71 D CA 0.574 54.928 54.000 0.589 0.000 0.898 71 D CB 1.180 42.263 40.800 0.472 0.000 1.202 71 D HN 0.199 nan 8.370 nan 0.000 0.428 72 E N 0.275 120.762 120.200 0.479 0.000 2.562 72 E HA 0.041 5.130 4.350 1.231 0.000 0.214 72 E C -0.393 176.438 176.600 0.385 0.000 0.979 72 E CA -0.003 56.643 56.400 0.410 0.000 1.002 72 E CB 0.770 30.592 29.700 0.204 0.000 1.048 72 E HN 0.397 nan 8.360 nan 0.000 0.488 73 E N 1.666 122.033 120.200 0.279 0.000 2.115 73 E HA 0.053 5.141 4.350 1.231 0.000 0.282 73 E C 0.386 176.879 176.600 -0.179 0.000 0.987 73 E CA -0.125 56.324 56.400 0.082 0.000 0.797 73 E CB 1.412 31.164 29.700 0.087 0.000 1.086 73 E HN 0.147 nan 8.360 nan 0.000 0.397 74 E N 3.099 122.977 120.200 -0.537 0.000 2.110 74 E HA -0.233 4.856 4.350 1.231 0.000 0.193 74 E C 0.507 176.837 176.600 -0.450 0.000 0.988 74 E CA 1.191 56.885 56.400 -1.178 0.000 0.804 74 E CB 0.277 29.507 29.700 -0.784 0.000 0.745 74 E HN 0.453 nan 8.360 nan 0.000 0.458 75 D N -0.687 119.598 120.400 -0.192 0.000 2.310 75 D HA -0.066 5.313 4.640 1.231 0.000 0.212 75 D C 1.450 177.763 176.300 0.021 0.000 0.965 75 D CA 1.033 55.001 54.000 -0.054 0.000 0.879 75 D CB -0.095 40.690 40.800 -0.026 0.000 0.921 75 D HN 0.327 nan 8.370 nan 0.000 0.510 76 G N -1.005 107.825 108.800 0.050 0.000 3.088 76 G HA2 -0.085 4.613 3.960 1.231 0.000 0.217 76 G HA3 -0.085 4.613 3.960 1.231 0.000 0.217 76 G C 1.139 176.174 174.900 0.226 0.000 1.159 76 G CA -0.374 44.799 45.100 0.122 0.000 0.760 76 G HN 0.170 nan 8.290 nan 0.000 0.550 77 F N 2.518 122.530 119.950 0.103 0.000 2.075 77 F HA 0.033 5.277 4.527 1.195 0.000 0.297 77 F C 2.687 178.678 175.800 0.319 0.000 1.113 77 F CA 1.625 59.790 58.000 0.275 0.000 1.218 77 F CB -0.154 38.978 39.000 0.221 0.000 0.984 77 F HN 0.192 nan 8.300 nan 0.000 0.472 78 A N 0.333 123.366 122.820 0.356 0.000 1.883 78 A HA -0.119 4.940 4.320 1.231 0.000 0.217 78 A C 2.482 180.119 177.584 0.089 0.000 1.186 78 A CA 1.947 54.129 52.037 0.242 0.000 0.624 78 A CB -1.855 17.274 19.000 0.215 0.000 0.822 78 A HN 0.534 nan 8.150 nan 0.000 0.444 79 G N -2.168 106.683 108.800 0.085 0.000 2.418 79 G HA2 -0.241 4.457 3.960 1.231 0.000 0.217 79 G HA3 -0.241 4.457 3.960 1.231 0.000 0.217 79 G C 1.576 176.485 174.900 0.015 0.000 1.158 79 G CA 1.266 46.387 45.100 0.035 0.000 0.771 79 G HN 0.542 nan 8.290 nan 0.000 0.545 80 Y N 0.444 120.702 120.300 -0.070 0.000 2.163 80 Y HA -0.011 5.271 4.550 1.220 0.000 0.288 80 Y C 2.236 177.996 175.900 -0.234 0.000 1.136 80 Y CA 1.244 59.270 58.100 -0.124 0.000 1.147 80 Y CB -0.452 37.979 38.460 -0.049 0.000 0.987 80 Y HN 0.184 nan 8.280 nan 0.000 0.509 81 F N 0.497 120.180 119.950 -0.446 0.000 2.325 81 F HA 0.005 5.320 4.527 1.314 0.000 0.299 81 F C 2.180 177.727 175.800 -0.422 0.000 1.090 81 F CA 1.043 58.709 58.000 -0.558 0.000 1.392 81 F CB -0.822 37.846 39.000 -0.553 0.000 1.053 81 F HN 0.035 nan 8.300 nan 0.000 0.521 82 A N 0.274 122.796 122.820 -0.496 0.000 2.070 82 A HA -0.188 4.870 4.320 1.231 0.000 0.220 82 A C 2.102 179.361 177.584 -0.542 0.000 1.159 82 A CA 1.551 53.275 52.037 -0.521 0.000 0.656 82 A CB -0.676 18.168 19.000 -0.260 0.000 0.800 82 A HN 0.475 nan 8.150 nan 0.000 0.453 83 K N -1.113 118.974 120.400 -0.522 0.000 2.487 83 K HA 0.209 5.268 4.320 1.231 0.000 0.192 83 K C 0.140 176.355 176.600 -0.641 0.000 1.027 83 K CA 0.201 56.196 56.287 -0.486 0.000 1.054 83 K CB 0.039 32.303 32.500 -0.393 0.000 0.824 83 K HN 0.506 nan 8.250 nan 0.000 0.510 84 M N 0.863 119.948 119.600 -0.858 0.000 2.537 84 M HA 0.191 5.409 4.480 1.231 0.000 0.324 84 M C -1.815 173.792 176.300 -1.155 0.000 1.187 84 M CA -1.997 52.593 55.300 -1.183 0.000 0.993 84 M CB 1.549 33.419 32.600 -1.216 0.000 1.666 84 M HN -0.213 nan 8.290 nan 0.000 0.461 85 P HA 0.104 nan 4.420 nan 0.000 0.267 85 P C -0.838 176.164 177.300 -0.497 0.000 1.289 85 P CA 0.418 63.084 63.100 -0.723 0.000 0.866 85 P CB 0.153 31.545 31.700 -0.514 0.000 1.309 86 W N 0.823 121.928 121.300 -0.326 0.000 2.312 86 W HA 0.580 5.814 4.660 0.958 0.000 0.618 86 W C -0.075 176.561 176.519 0.195 0.000 1.381 86 W CA -0.916 56.316 57.345 -0.189 0.000 1.158 86 W CB -0.949 28.227 29.460 -0.474 0.000 3.296 86 W HN -0.412 nan 8.180 nan 0.000 0.749 87 L N 1.311 122.941 121.223 0.678 0.000 2.365 87 L HA 0.860 5.939 4.340 1.231 0.000 0.267 87 L C -0.110 177.019 176.870 0.431 0.000 1.033 87 L CA -1.441 53.711 54.840 0.520 0.000 0.802 87 L CB 0.983 43.239 42.059 0.329 0.000 1.267 87 L HN 0.633 nan 8.230 nan 0.000 0.457 88 A N 0.246 123.104 122.820 0.064 0.000 2.549 88 A HA 0.636 5.695 4.320 1.231 0.000 0.297 88 A C -1.080 176.501 177.584 -0.004 0.000 1.061 88 A CA -0.478 51.508 52.037 -0.085 0.000 0.690 88 A CB 1.594 20.179 19.000 -0.691 0.000 1.287 88 A HN 0.290 nan 8.150 nan 0.000 0.402 89 V N 3.094 123.012 119.914 0.006 0.000 2.555 89 V HA 0.258 5.116 4.120 1.231 0.000 0.286 89 V C -1.968 174.094 176.094 -0.054 0.000 1.044 89 V CA -0.829 61.461 62.300 -0.018 0.000 1.026 89 V CB 0.713 32.501 31.823 -0.058 0.000 0.981 89 V HN 0.779 nan 8.190 nan 0.000 0.480 90 P HA 0.053 nan 4.420 nan 0.000 0.269 90 P C 0.565 177.626 177.300 -0.398 0.000 1.215 90 P CA -0.144 62.839 63.100 -0.194 0.000 0.780 90 P CB 0.428 32.082 31.700 -0.077 0.000 0.898 91 F N 2.633 122.036 119.950 -0.912 0.000 2.202 91 F HA -0.232 5.023 4.527 1.213 0.000 0.301 91 F C 2.085 177.701 175.800 -0.306 0.000 1.082 91 F CA 1.980 59.558 58.000 -0.703 0.000 1.313 91 F CB -0.446 38.105 39.000 -0.748 0.000 1.024 91 F HN 0.343 nan 8.300 nan 0.000 0.495 92 A N -0.752 122.014 122.820 -0.089 0.000 2.067 92 A HA -0.169 4.889 4.320 1.231 0.000 0.219 92 A C 1.654 179.157 177.584 -0.135 0.000 1.158 92 A CA 1.280 53.282 52.037 -0.059 0.000 0.661 92 A CB -0.522 18.475 19.000 -0.006 0.000 0.801 92 A HN 0.522 nan 8.150 nan 0.000 0.452 93 Q N -0.418 119.279 119.800 -0.172 0.000 2.237 93 Q HA 0.271 5.350 4.340 1.231 0.000 0.252 93 Q C 1.355 177.239 176.000 -0.193 0.000 0.877 93 Q CA 0.079 55.797 55.803 -0.142 0.000 1.011 93 Q CB 0.321 29.006 28.738 -0.089 0.000 1.118 93 Q HN 0.502 nan 8.270 nan 0.000 0.458 94 S N 0.612 116.127 115.700 -0.308 0.000 2.383 94 S HA -0.243 4.965 4.470 1.231 0.000 0.229 94 S C 1.721 176.207 174.600 -0.190 0.000 1.030 94 S CA 1.321 59.320 58.200 -0.335 0.000 1.002 94 S CB 0.010 62.866 63.200 -0.574 0.000 0.829 94 S HN 0.605 nan 8.310 nan 0.000 0.467 95 E N 1.255 121.362 120.200 -0.154 0.000 2.118 95 E HA -0.174 4.915 4.350 1.231 0.000 0.195 95 E C 2.073 178.631 176.600 -0.069 0.000 0.992 95 E CA 1.038 57.378 56.400 -0.100 0.000 0.804 95 E CB -0.241 29.410 29.700 -0.081 0.000 0.741 95 E HN 0.501 nan 8.360 nan 0.000 0.458 96 A N 0.507 123.287 122.820 -0.068 0.000 1.902 96 A HA -0.132 4.927 4.320 1.231 0.000 0.217 96 A C 2.398 179.972 177.584 -0.017 0.000 1.181 96 A CA 1.414 53.425 52.037 -0.043 0.000 0.623 96 A CB -0.624 18.351 19.000 -0.042 0.000 0.818 96 A HN 0.232 nan 8.150 nan 0.000 0.443 97 V N -0.011 119.891 119.914 -0.020 0.000 2.343 97 V HA -0.325 4.534 4.120 1.231 0.000 0.247 97 V C 2.628 178.818 176.094 0.160 0.000 1.051 97 V CA 2.306 64.649 62.300 0.072 0.000 1.036 97 V CB -0.897 30.949 31.823 0.039 0.000 0.654 97 V HN 0.662 nan 8.190 nan 0.000 0.451 98 Q N -0.373 119.455 119.800 0.047 0.000 2.119 98 Q HA -0.194 4.884 4.340 1.231 0.000 0.201 98 Q C 2.312 178.331 176.000 0.032 0.000 0.972 98 Q CA 1.325 57.136 55.803 0.012 0.000 0.847 98 Q CB -0.187 28.505 28.738 -0.077 0.000 0.903 98 Q HN 0.598 nan 8.270 nan 0.000 0.433 99 K N 0.278 120.690 120.400 0.020 0.000 2.097 99 K HA -0.130 4.928 4.320 1.231 0.000 0.205 99 K C 1.951 178.591 176.600 0.067 0.000 1.050 99 K CA 0.729 57.028 56.287 0.020 0.000 0.938 99 K CB -0.078 32.416 32.500 -0.011 0.000 0.718 99 K HN 0.065 nan 8.250 nan 0.000 0.442 100 L N 1.066 122.353 121.223 0.108 0.000 2.141 100 L HA -0.099 4.980 4.340 1.231 0.000 0.209 100 L C 1.902 178.939 176.870 0.278 0.000 1.094 100 L CA 1.652 56.605 54.840 0.188 0.000 0.763 100 L CB -0.359 41.801 42.059 0.167 0.000 0.908 100 L HN -0.018 nan 8.230 nan 0.000 0.437 101 S N -0.468 115.380 115.700 0.247 0.000 2.368 101 S HA -0.231 4.977 4.470 1.231 0.000 0.225 101 S C 1.948 176.593 174.600 0.073 0.000 1.030 101 S CA 1.625 59.885 58.200 0.100 0.000 0.999 101 S CB -0.276 63.093 63.200 0.283 0.000 0.844 101 S HN 0.484 nan 8.310 nan 0.000 0.459 102 K N 0.536 120.977 120.400 0.069 0.000 2.062 102 K HA -0.178 4.880 4.320 1.231 0.000 0.205 102 K C 2.124 178.734 176.600 0.016 0.000 1.051 102 K CA 1.431 57.736 56.287 0.030 0.000 0.941 102 K CB -0.266 32.241 32.500 0.011 0.000 0.719 102 K HN 0.409 nan 8.250 nan 0.000 0.440 103 H N -0.662 118.360 119.070 -0.080 0.000 2.352 103 H HA -0.135 5.158 4.556 1.229 0.000 0.299 103 H C 0.919 176.081 175.328 -0.277 0.000 1.097 103 H CA 2.236 58.162 56.048 -0.204 0.000 1.311 103 H CB -0.047 29.541 29.762 -0.288 0.000 1.377 103 H HN 0.195 nan 8.280 nan 0.000 0.504 104 F N 0.513 120.467 119.950 0.006 0.000 2.732 104 F HA 0.166 5.431 4.527 1.230 0.000 0.303 104 F C 0.572 176.312 175.800 -0.100 0.000 1.110 104 F CA 0.080 58.039 58.000 -0.068 0.000 1.355 104 F CB -0.201 38.793 39.000 -0.010 0.000 1.081 104 F HN 0.159 nan 8.300 nan 0.000 0.565 105 N N 0.404 119.126 118.700 0.036 0.000 2.725 105 N HA -0.165 5.313 4.740 1.231 0.000 0.251 105 N C -0.699 174.822 175.510 0.018 0.000 1.031 105 N CA 0.322 53.383 53.050 0.017 0.000 0.720 105 N CB -1.496 36.993 38.487 0.003 0.000 0.930 105 N HN -0.001 nan 8.380 nan 0.000 0.543 106 V N 0.803 120.715 119.914 -0.004 0.000 2.427 106 V HA 0.060 4.918 4.120 1.231 0.000 0.268 106 V C 1.439 177.635 176.094 0.170 0.000 1.046 106 V CA 0.339 62.609 62.300 -0.050 0.000 0.970 106 V CB 1.355 32.972 31.823 -0.343 0.000 1.001 106 V HN 0.250 nan 8.190 nan 0.000 0.476 107 E N 2.356 122.642 120.200 0.143 0.000 2.465 107 E HA 0.143 5.232 4.350 1.231 0.000 0.209 107 E C 0.456 177.238 176.600 0.302 0.000 0.951 107 E CA 0.242 56.777 56.400 0.227 0.000 0.997 107 E CB 1.043 30.806 29.700 0.105 0.000 1.025 107 E HN 0.773 nan 8.360 nan 0.000 0.500 108 S N 0.670 116.453 115.700 0.139 0.000 2.588 108 S HA 0.664 5.872 4.470 1.231 0.000 0.275 108 S C -0.676 173.786 174.600 -0.229 0.000 1.130 108 S CA -1.107 57.137 58.200 0.073 0.000 0.855 108 S CB 1.572 64.801 63.200 0.049 0.000 1.116 108 S HN 0.229 nan 8.310 nan 0.000 0.472 109 I N -1.144 119.272 120.570 -0.257 0.000 2.545 109 I HA 0.734 5.642 4.170 1.231 0.000 0.292 109 I C -2.993 172.986 176.117 -0.230 0.000 1.040 109 I CA -2.620 58.440 61.300 -0.400 0.000 1.068 109 I CB 2.419 40.005 38.000 -0.691 0.000 1.251 109 I HN 0.405 nan 8.210 nan 0.000 0.424 110 P HA 0.447 nan 4.420 nan 0.000 0.286 110 P C -0.829 176.336 177.300 -0.224 0.000 1.261 110 P CA -0.215 62.768 63.100 -0.195 0.000 0.821 110 P CB 1.843 33.526 31.700 -0.028 0.000 1.013 111 T N 2.003 116.486 114.554 -0.118 0.000 2.933 111 T HA 0.487 5.576 4.350 1.231 0.000 0.305 111 T C -1.235 173.578 174.700 0.188 0.000 1.092 111 T CA -0.298 61.766 62.100 -0.060 0.000 1.008 111 T CB 1.126 69.911 68.868 -0.139 0.000 1.102 111 T HN 0.253 nan 8.240 nan 0.000 0.469 112 L N 4.229 125.514 121.223 0.103 0.000 2.406 112 L HA 0.649 5.728 4.340 1.231 0.000 0.270 112 L C -1.562 175.400 176.870 0.153 0.000 0.982 112 L CA -0.506 54.437 54.840 0.172 0.000 0.843 112 L CB 0.906 42.981 42.059 0.028 0.000 1.225 112 L HN 0.585 nan 8.230 nan 0.000 0.412 113 I N 4.303 124.996 120.570 0.206 0.000 2.389 113 I HA 0.498 5.407 4.170 1.231 0.000 0.288 113 I C 0.531 176.651 176.117 0.005 0.000 0.999 113 I CA -0.463 60.845 61.300 0.012 0.000 1.129 113 I CB 1.702 39.518 38.000 -0.306 0.000 1.288 113 I HN 0.726 nan 8.210 nan 0.000 0.444 114 G N 5.971 114.732 108.800 -0.064 0.000 2.335 114 G HA2 0.584 5.283 3.960 1.231 0.000 0.316 114 G HA3 0.584 5.283 3.960 1.231 0.000 0.316 114 G C -0.495 174.194 174.900 -0.351 0.000 1.129 114 G CA -0.370 44.463 45.100 -0.444 0.000 0.899 114 G HN 0.501 nan 8.290 nan 0.000 0.448 115 V N 0.242 119.936 119.914 -0.368 0.000 2.823 115 V HA 0.677 5.536 4.120 1.231 0.000 0.312 115 V C -0.710 175.311 176.094 -0.121 0.000 1.072 115 V CA -1.365 60.850 62.300 -0.141 0.000 0.937 115 V CB 2.092 33.916 31.823 0.002 0.000 1.013 115 V HN 0.589 nan 8.190 nan 0.000 0.430 116 D N 2.768 123.160 120.400 -0.013 0.000 2.348 116 D HA 0.596 5.974 4.640 1.231 0.000 0.253 116 D C 1.076 177.416 176.300 0.065 0.000 1.161 116 D CA 0.571 54.571 54.000 -0.001 0.000 0.876 116 D CB 1.939 42.752 40.800 0.020 0.000 1.160 116 D HN 0.904 nan 8.370 nan 0.000 0.459 117 A N 3.930 126.776 122.820 0.044 0.000 1.902 117 A HA -0.182 4.876 4.320 1.231 0.000 0.217 117 A C 1.726 179.365 177.584 0.091 0.000 1.181 117 A CA 1.404 53.491 52.037 0.084 0.000 0.623 117 A CB -0.313 18.725 19.000 0.063 0.000 0.818 117 A HN 0.672 nan 8.150 nan 0.000 0.443 118 D N -0.322 120.117 120.400 0.065 0.000 2.123 118 D HA -0.085 5.293 4.640 1.231 0.000 0.200 118 D C 2.423 178.757 176.300 0.057 0.000 0.976 118 D CA 1.851 55.884 54.000 0.055 0.000 0.831 118 D CB -0.222 40.603 40.800 0.040 0.000 0.974 118 D HN 0.588 nan 8.370 nan 0.000 0.469 119 S N -1.450 114.289 115.700 0.065 0.000 2.483 119 S HA 0.276 5.485 4.470 1.231 0.000 0.221 119 S C 1.853 176.507 174.600 0.091 0.000 1.030 119 S CA 0.794 59.032 58.200 0.064 0.000 0.925 119 S CB 0.718 63.953 63.200 0.057 0.000 0.795 119 S HN 0.286 nan 8.310 nan 0.000 0.511 120 G N 1.359 110.251 108.800 0.152 0.000 2.179 120 G HA2 -0.202 4.496 3.960 1.231 0.000 0.260 120 G HA3 -0.202 4.496 3.960 1.231 0.000 0.260 120 G C -0.501 174.598 174.900 0.331 0.000 0.977 120 G CA 0.136 45.399 45.100 0.272 0.000 0.641 120 G HN 0.555 nan 8.290 nan 0.000 0.533 121 D N 0.399 120.920 120.400 0.203 0.000 2.414 121 D HA 0.390 5.769 4.640 1.231 0.000 0.242 121 D C 0.934 177.354 176.300 0.200 0.000 1.129 121 D CA -0.111 54.000 54.000 0.185 0.000 0.885 121 D CB 1.559 42.420 40.800 0.102 0.000 1.198 121 D HN 0.146 nan 8.370 nan 0.000 0.437 122 V N 3.016 123.070 119.914 0.233 0.000 2.521 122 V HA -0.014 4.845 4.120 1.231 0.000 0.286 122 V C 1.400 177.537 176.094 0.071 0.000 1.034 122 V CA -0.068 62.347 62.300 0.192 0.000 1.045 122 V CB 1.332 33.327 31.823 0.286 0.000 0.974 122 V HN 0.395 nan 8.190 nan 0.000 0.480 123 V N 3.335 123.241 119.914 -0.013 0.000 2.581 123 V HA 0.144 5.002 4.120 1.231 0.000 0.240 123 V C 0.876 176.942 176.094 -0.047 0.000 1.054 123 V CA 1.427 63.688 62.300 -0.065 0.000 1.076 123 V CB 0.784 32.507 31.823 -0.166 0.000 0.748 123 V HN 0.886 nan 8.190 nan 0.000 0.474 124 T N -0.779 113.751 114.554 -0.040 0.000 2.956 124 T HA 0.401 5.490 4.350 1.231 0.000 0.312 124 T C 0.335 175.041 174.700 0.009 0.000 1.151 124 T CA 0.335 62.450 62.100 0.024 0.000 1.024 124 T CB 1.833 70.771 68.868 0.117 0.000 1.140 124 T HN 0.353 nan 8.240 nan 0.000 0.473 125 T N 1.229 115.787 114.554 0.007 0.000 3.040 125 T HA 0.338 5.427 4.350 1.231 0.000 0.266 125 T C 0.894 175.573 174.700 -0.035 0.000 1.005 125 T CA -0.345 61.737 62.100 -0.029 0.000 0.906 125 T CB 0.046 68.911 68.868 -0.004 0.000 1.082 125 T HN 0.538 nan 8.240 nan 0.000 0.531 126 R N 0.415 120.898 120.500 -0.029 0.000 2.662 126 R HA 0.604 5.682 4.340 1.231 0.000 0.396 126 R C 1.803 178.001 176.300 -0.171 0.000 1.096 126 R CA 0.216 56.261 56.100 -0.092 0.000 1.081 126 R CB 0.246 30.500 30.300 -0.076 0.000 1.382 126 R HN 0.313 nan 8.270 nan 0.000 0.580 127 A N 1.082 123.823 122.820 -0.132 0.000 2.067 127 A HA -0.127 4.931 4.320 1.231 0.000 0.219 127 A C 2.029 179.344 177.584 -0.448 0.000 1.158 127 A CA 0.978 52.831 52.037 -0.308 0.000 0.661 127 A CB -0.215 18.749 19.000 -0.061 0.000 0.801 127 A HN 0.109 nan 8.150 nan 0.000 0.452 128 R N 0.558 120.847 120.500 -0.352 0.000 2.073 128 R HA -0.091 4.987 4.340 1.231 0.000 0.234 128 R C 2.163 178.195 176.300 -0.447 0.000 1.134 128 R CA 2.001 57.777 56.100 -0.540 0.000 0.952 128 R CB -1.070 28.795 30.300 -0.725 0.000 0.850 128 R HN 0.400 nan 8.270 nan 0.000 0.433 129 A N 0.003 122.605 122.820 -0.362 0.000 1.898 129 A HA -0.142 4.917 4.320 1.231 0.000 0.216 129 A C 2.239 179.619 177.584 -0.341 0.000 1.181 129 A CA 2.316 54.181 52.037 -0.288 0.000 0.620 129 A CB -0.904 17.967 19.000 -0.214 0.000 0.819 129 A HN 0.654 nan 8.150 nan 0.000 0.442 130 T N -2.355 111.892 114.554 -0.512 0.000 2.942 130 T HA -0.024 5.064 4.350 1.231 0.000 0.265 130 T C 1.746 175.864 174.700 -0.969 0.000 1.062 130 T CA 1.173 62.840 62.100 -0.722 0.000 1.139 130 T CB -0.382 67.927 68.868 -0.931 0.000 0.883 130 T HN 0.197 nan 8.240 nan 0.000 0.468 131 L N 2.872 123.435 121.223 -1.100 0.000 2.083 131 L HA 0.059 5.138 4.340 1.231 0.000 0.209 131 L C 2.622 179.286 176.870 -0.344 0.000 1.083 131 L CA 1.737 56.044 54.840 -0.888 0.000 0.752 131 L CB -0.891 40.715 42.059 -0.756 0.000 0.899 131 L HN 0.355 nan 8.230 nan 0.000 0.433 132 V N -3.229 116.568 119.914 -0.195 0.000 2.759 132 V HA -0.137 4.722 4.120 1.231 0.000 0.256 132 V C 2.006 178.061 176.094 -0.065 0.000 1.080 132 V CA 1.572 63.836 62.300 -0.060 0.000 1.101 132 V CB -1.036 30.794 31.823 0.011 0.000 0.698 132 V HN 0.478 nan 8.190 nan 0.000 0.477 133 K N 0.404 120.736 120.400 -0.114 0.000 2.387 133 K HA 0.183 5.242 4.320 1.231 0.000 0.198 133 K C 0.078 176.677 176.600 -0.002 0.000 1.022 133 K CA 0.611 56.866 56.287 -0.054 0.000 1.128 133 K CB 0.224 32.681 32.500 -0.072 0.000 0.853 133 K HN 0.528 nan 8.250 nan 0.000 0.523 134 D N 0.294 120.699 120.400 0.009 0.000 2.978 134 D HA 0.083 5.461 4.640 1.231 0.000 0.268 134 D C -2.015 174.435 176.300 0.250 0.000 1.252 134 D CA -1.626 52.474 54.000 0.167 0.000 0.771 134 D CB 0.991 41.980 40.800 0.315 0.000 1.361 134 D HN -0.157 nan 8.370 nan 0.000 0.558 135 P HA -0.096 nan 4.420 nan 0.000 0.220 135 P C 0.693 178.352 177.300 0.599 0.000 1.148 135 P CA 0.835 64.145 63.100 0.351 0.000 0.803 135 P CB 0.560 32.395 31.700 0.226 0.000 0.782 136 E N -0.860 119.608 120.200 0.447 0.000 2.479 136 E HA 0.162 5.250 4.350 1.231 0.000 0.193 136 E C 1.333 178.062 176.600 0.216 0.000 1.049 136 E CA 0.254 56.916 56.400 0.437 0.000 0.870 136 E CB -0.703 29.160 29.700 0.271 0.000 0.944 136 E HN 0.247 nan 8.360 nan 0.000 0.492 137 G N 2.223 111.281 108.800 0.430 0.000 2.249 137 G HA2 -0.360 4.339 3.960 1.231 0.000 0.273 137 G HA3 -0.360 4.339 3.960 1.231 0.000 0.273 137 G C 0.709 175.629 174.900 0.033 0.000 1.036 137 G CA 0.786 46.052 45.100 0.278 0.000 0.824 137 G HN 0.373 nan 8.290 nan 0.000 0.504 138 E N -1.110 119.155 120.200 0.109 0.000 2.268 138 E HA -0.073 5.015 4.350 1.231 0.000 0.195 138 E C 2.048 178.680 176.600 0.054 0.000 0.995 138 E CA 1.230 57.662 56.400 0.054 0.000 0.836 138 E CB 0.023 29.770 29.700 0.080 0.000 0.763 138 E HN 0.605 nan 8.360 nan 0.000 0.491 139 Q N -0.546 119.318 119.800 0.106 0.000 2.179 139 Q HA 0.153 5.232 4.340 1.231 0.000 0.213 139 Q C -0.622 175.193 176.000 -0.309 0.000 0.833 139 Q CA -0.313 55.516 55.803 0.042 0.000 0.990 139 Q CB 0.258 29.122 28.738 0.212 0.000 1.132 139 Q HN 0.145 nan 8.270 nan 0.000 0.493 140 F N 3.563 123.084 119.950 -0.716 0.000 2.602 140 F HA 0.142 5.403 4.527 1.224 0.000 0.385 140 F C -1.631 173.789 175.800 -0.634 0.000 1.063 140 F CA -1.317 55.955 58.000 -1.214 0.000 1.233 140 F CB 0.981 39.463 39.000 -0.862 0.000 1.067 140 F HN 0.043 nan 8.300 nan 0.000 0.564 141 P HA 0.081 nan 4.420 nan 0.000 0.274 141 P C -1.000 175.895 177.300 -0.675 0.000 1.673 141 P CA 0.019 62.108 63.100 -1.686 0.000 1.193 141 P CB -0.024 30.817 31.700 -1.432 0.000 1.571 142 W N 0.331 121.501 121.300 -0.216 0.000 5.963 142 W HA -0.208 5.186 4.660 1.222 0.000 0.400 142 W C -0.288 176.163 176.519 -0.112 0.000 1.530 142 W CA 0.051 57.324 57.345 -0.121 0.000 1.004 142 W CB -2.682 26.714 29.460 -0.105 0.000 2.706 142 W HN 0.200 nan 8.180 nan 0.000 1.495 143 K N 1.045 121.449 120.400 0.006 0.000 2.511 143 K HA 0.026 5.085 4.320 1.231 0.000 0.280 143 K C 0.662 177.278 176.600 0.026 0.000 1.008 143 K CA -0.053 56.227 56.287 -0.012 0.000 1.050 143 K CB 0.512 32.987 32.500 -0.041 0.000 0.889 143 K HN -0.138 nan 8.250 nan 0.000 0.484 144 D N 1.323 121.737 120.400 0.023 0.000 2.400 144 D HA 0.067 5.446 4.640 1.231 0.000 0.238 144 D C 0.507 176.819 176.300 0.020 0.000 1.157 144 D CA 0.124 54.139 54.000 0.026 0.000 0.889 144 D CB 0.648 41.466 40.800 0.030 0.000 1.199 144 D HN 0.553 nan 8.370 nan 0.000 0.436 145 A N 0.000 122.832 122.820 0.020 0.000 2.254 145 A HA 0.000 5.059 4.320 1.231 0.000 0.244 145 A CA 0.000 52.047 52.037 0.016 0.000 0.836 145 A CB 0.000 19.009 19.000 0.014 0.000 0.831 145 A HN 0.000 nan 8.150 nan 0.000 0.486