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 1lnw_1_A DATA FIRST_RESID 2 DATA SEQUENCE NYPVNPDLXP ALXAVFQHVR TRIQSELDCQ RLDLTPPDVH VLKLIDEQRG DATA SEQUENCE LNLQDLGRQX CRDKALITRK IRELEGRNLV RRERNPSDQR SFQLFLTDEG DATA SEQUENCE LAIHQHAEAI XSRVHDELFA PLTPVEQATL VHLLDQCLAA Q 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.297 175.510 -0.355 0.000 1.280 2 N CA 0.000 52.933 53.050 -0.194 0.000 0.885 2 N CB 0.000 38.393 38.487 -0.156 0.000 1.341 3 Y N 0.795 121.091 120.300 -0.006 0.000 2.621 3 Y HA 0.705 5.258 4.550 0.005 0.000 0.334 3 Y C -1.526 174.371 175.900 -0.005 0.000 1.074 3 Y CA -1.824 56.273 58.100 -0.005 0.000 1.149 3 Y CB 0.170 38.626 38.460 -0.006 0.000 1.302 3 Y HN 0.256 nan 8.280 nan 0.000 0.501 4 P HA 0.112 nan 4.420 nan 0.000 0.269 4 P C -0.946 176.400 177.300 0.077 0.000 1.209 4 P CA -0.102 63.049 63.100 0.084 0.000 0.776 4 P CB 0.949 32.687 31.700 0.063 0.000 0.876 5 V N 3.457 123.400 119.914 0.048 0.000 2.432 5 V HA 0.112 4.242 4.120 0.017 0.000 0.275 5 V C 1.001 177.106 176.094 0.019 0.000 1.043 5 V CA -0.780 61.540 62.300 0.034 0.000 0.925 5 V CB 0.641 32.480 31.823 0.027 0.000 0.985 5 V HN 0.651 nan 8.190 nan 0.000 0.466 6 N N 6.606 125.311 118.700 0.009 0.000 2.447 6 N HA 0.091 4.842 4.740 0.017 0.000 0.263 6 N C -1.603 173.905 175.510 -0.002 0.000 1.226 6 N CA -1.169 51.881 53.050 -0.000 0.000 0.906 6 N CB 1.750 40.231 38.487 -0.011 0.000 1.060 6 N HN 0.322 nan 8.380 nan 0.000 0.468 7 P HA -0.033 nan 4.420 nan 0.000 0.222 7 P C 0.129 177.425 177.300 -0.007 0.000 1.147 7 P CA 0.901 64.000 63.100 -0.002 0.000 0.790 7 P CB 0.343 32.043 31.700 -0.000 0.000 0.780 8 D N -1.141 119.252 120.400 -0.012 0.000 2.317 8 D HA 0.009 4.659 4.640 0.017 0.000 0.211 8 D C 1.187 177.471 176.300 -0.025 0.000 0.966 8 D CA 0.312 54.301 54.000 -0.018 0.000 0.876 8 D CB -0.291 40.497 40.800 -0.020 0.000 0.927 8 D HN 0.211 nan 8.370 nan 0.000 0.519 12 A N 0.471 123.260 122.820 -0.052 0.000 1.898 12 A HA 0.035 4.365 4.320 0.017 0.000 0.216 12 A C 1.243 178.754 177.584 -0.122 0.000 1.181 12 A CA 0.814 52.809 52.037 -0.070 0.000 0.620 12 A CB -0.662 18.300 19.000 -0.063 0.000 0.819 12 A HN 0.275 nan 8.150 nan 0.000 0.442 16 V N 0.320 120.223 119.914 -0.018 0.000 2.323 16 V HA -0.136 3.995 4.120 0.017 0.000 0.244 16 V C 2.199 178.395 176.094 0.170 0.000 1.041 16 V CA 2.342 64.671 62.300 0.049 0.000 1.025 16 V CB -0.998 30.794 31.823 -0.051 0.000 0.656 16 V HN 0.590 nan 8.190 nan 0.000 0.451 17 F N -0.148 119.853 119.950 0.085 0.000 2.126 17 F HA -0.312 4.225 4.527 0.018 0.000 0.299 17 F C 2.729 178.565 175.800 0.061 0.000 1.096 17 F CA 1.630 59.669 58.000 0.066 0.000 1.255 17 F CB -0.211 38.817 39.000 0.047 0.000 0.997 17 F HN 0.203 nan 8.300 nan 0.000 0.479 18 Q N 0.032 119.989 119.800 0.262 0.000 2.079 18 Q HA -0.238 4.112 4.340 0.017 0.000 0.200 18 Q C 2.082 178.178 176.000 0.160 0.000 0.974 18 Q CA 1.763 57.667 55.803 0.168 0.000 0.840 18 Q CB -0.750 28.067 28.738 0.131 0.000 0.898 18 Q HN 0.505 nan 8.270 nan 0.000 0.430 19 H N -0.951 118.158 119.070 0.065 0.000 2.387 19 H HA -0.069 4.497 4.556 0.017 0.000 0.299 19 H C 1.672 177.018 175.328 0.030 0.000 1.090 19 H CA 1.525 57.592 56.048 0.031 0.000 1.332 19 H CB 0.397 30.165 29.762 0.010 0.000 1.386 19 H HN 0.211 nan 8.280 nan 0.000 0.516 20 V N 2.101 122.005 119.914 -0.017 0.000 2.307 20 V HA -0.281 3.850 4.120 0.017 0.000 0.245 20 V C 2.808 178.879 176.094 -0.038 0.000 1.045 20 V CA 2.270 64.526 62.300 -0.074 0.000 1.024 20 V CB -0.537 31.343 31.823 0.094 0.000 0.651 20 V HN 0.547 nan 8.190 nan 0.000 0.449 21 R N -0.081 120.434 120.500 0.025 0.000 2.115 21 R HA -0.120 4.230 4.340 0.017 0.000 0.230 21 R C 2.059 178.355 176.300 -0.007 0.000 1.111 21 R CA 1.870 57.978 56.100 0.014 0.000 0.976 21 R CB -1.107 29.209 30.300 0.027 0.000 0.870 21 R HN 0.399 nan 8.270 nan 0.000 0.445 22 T N 0.943 115.492 114.554 -0.008 0.000 2.701 22 T HA -0.122 4.238 4.350 0.017 0.000 0.263 22 T C 1.755 176.428 174.700 -0.045 0.000 1.040 22 T CA 1.757 63.852 62.100 -0.009 0.000 1.147 22 T CB -0.213 68.670 68.868 0.025 0.000 0.865 22 T HN 0.247 nan 8.240 nan 0.000 0.426 23 R N 1.011 121.442 120.500 -0.115 0.000 2.096 23 R HA 0.107 4.457 4.340 0.017 0.000 0.235 23 R C 2.193 178.437 176.300 -0.094 0.000 1.127 23 R CA 1.318 57.337 56.100 -0.136 0.000 0.968 23 R CB -0.880 29.257 30.300 -0.273 0.000 0.861 23 R HN 0.437 nan 8.270 nan 0.000 0.440 24 I N 0.110 120.632 120.570 -0.080 0.000 2.202 24 I HA -0.256 3.924 4.170 0.017 0.000 0.242 24 I C 2.286 178.381 176.117 -0.037 0.000 1.091 24 I CA 1.377 62.644 61.300 -0.055 0.000 1.368 24 I CB -0.298 37.686 38.000 -0.028 0.000 1.058 24 I HN 0.263 nan 8.210 nan 0.000 0.410 25 Q N 0.522 120.307 119.800 -0.025 0.000 2.096 25 Q HA -0.223 4.127 4.340 0.017 0.000 0.204 25 Q C 2.355 178.345 176.000 -0.016 0.000 0.982 25 Q CA 2.290 58.084 55.803 -0.014 0.000 0.850 25 Q CB -0.451 28.284 28.738 -0.006 0.000 0.901 25 Q HN 0.388 nan 8.270 nan 0.000 0.422 26 S N -0.407 115.281 115.700 -0.020 0.000 2.370 26 S HA -0.176 4.304 4.470 0.017 0.000 0.226 26 S C 1.609 176.197 174.600 -0.020 0.000 1.033 26 S CA 1.456 59.646 58.200 -0.017 0.000 1.011 26 S CB -0.202 62.987 63.200 -0.019 0.000 0.852 26 S HN 0.495 nan 8.310 nan 0.000 0.457 27 E N 0.429 120.611 120.200 -0.030 0.000 2.158 27 E HA 0.008 4.368 4.350 0.017 0.000 0.191 27 E C 2.145 178.732 176.600 -0.022 0.000 0.982 27 E CA 0.724 57.107 56.400 -0.029 0.000 0.823 27 E CB -0.185 29.489 29.700 -0.044 0.000 0.766 27 E HN 0.521 nan 8.360 nan 0.000 0.468 28 L N 1.200 122.411 121.223 -0.020 0.000 2.056 28 L HA -0.174 4.176 4.340 0.017 0.000 0.207 28 L C 1.900 178.767 176.870 -0.005 0.000 1.078 28 L CA 0.991 55.825 54.840 -0.011 0.000 0.749 28 L CB -0.274 41.781 42.059 -0.008 0.000 0.901 28 L HN -0.002 nan 8.230 nan 0.000 0.433 29 D N -0.618 119.778 120.400 -0.006 0.000 2.144 29 D HA -0.129 4.521 4.640 0.017 0.000 0.200 29 D C 2.197 178.494 176.300 -0.005 0.000 0.978 29 D CA 1.032 55.030 54.000 -0.004 0.000 0.833 29 D CB -0.273 40.525 40.800 -0.004 0.000 0.961 29 D HN 0.330 nan 8.370 nan 0.000 0.470 30 C N 0.645 119.941 119.300 -0.006 0.000 2.456 30 C HA 0.001 4.472 4.460 0.017 0.000 0.279 30 C C 1.942 176.930 174.990 -0.003 0.000 1.427 30 C CA 0.316 59.331 59.018 -0.005 0.000 1.778 30 C CB -0.455 27.281 27.740 -0.007 0.000 1.842 30 C HN 0.287 nan 8.230 nan 0.000 0.531 31 Q N 0.093 119.892 119.800 -0.002 0.000 2.280 31 Q HA 0.155 4.505 4.340 0.017 0.000 0.201 31 Q C 0.567 176.565 176.000 -0.003 0.000 0.890 31 Q CA 0.046 55.850 55.803 0.003 0.000 0.947 31 Q CB -0.194 28.552 28.738 0.013 0.000 1.081 31 Q HN 0.635 nan 8.270 nan 0.000 0.502 32 R N 0.310 120.807 120.500 -0.005 0.000 3.416 32 R HA -0.190 4.161 4.340 0.017 0.000 0.263 32 R C 0.658 176.953 176.300 -0.009 0.000 1.053 32 R CA 0.268 56.364 56.100 -0.007 0.000 0.705 32 R CB -2.314 27.980 30.300 -0.010 0.000 1.124 32 R HN 0.243 nan 8.270 nan 0.000 0.444 33 L N -0.229 120.991 121.223 -0.003 0.000 2.418 33 L HA -0.005 4.345 4.340 0.017 0.000 0.218 33 L C 0.722 177.594 176.870 0.003 0.000 1.125 33 L CA 0.686 55.526 54.840 -0.001 0.000 0.835 33 L CB -0.153 41.913 42.059 0.010 0.000 0.953 33 L HN 0.286 nan 8.230 nan 0.000 0.454 34 D N 1.011 121.412 120.400 0.002 0.000 2.737 34 D HA -0.201 4.450 4.640 0.017 0.000 0.238 34 D C -0.807 175.499 176.300 0.009 0.000 1.157 34 D CA 0.693 54.695 54.000 0.004 0.000 0.694 34 D CB -0.871 39.929 40.800 0.001 0.000 1.021 34 D HN 0.139 nan 8.370 nan 0.000 0.420 35 L N -0.219 121.012 121.223 0.012 0.000 2.424 35 L HA 0.647 4.997 4.340 0.017 0.000 0.258 35 L C 0.618 177.498 176.870 0.018 0.000 0.995 35 L CA -0.676 54.176 54.840 0.020 0.000 0.821 35 L CB 2.293 44.370 42.059 0.030 0.000 1.383 35 L HN 0.196 nan 8.230 nan 0.000 0.410 36 T N -2.847 111.720 114.554 0.023 0.000 2.942 36 T HA 0.469 4.830 4.350 0.017 0.000 0.289 36 T C -2.340 172.380 174.700 0.032 0.000 1.044 36 T CA -2.031 60.081 62.100 0.021 0.000 1.023 36 T CB 2.118 70.996 68.868 0.017 0.000 1.123 36 T HN 0.235 nan 8.240 nan 0.000 0.512 37 P HA -0.015 nan 4.420 nan 0.000 0.216 37 P C -1.578 175.767 177.300 0.075 0.000 1.153 37 P CA 1.268 64.392 63.100 0.039 0.000 0.858 37 P CB -1.121 30.590 31.700 0.019 0.000 0.789 38 P HA -0.140 nan 4.420 nan 0.000 0.217 38 P C 1.121 178.480 177.300 0.099 0.000 1.150 38 P CA 1.425 64.588 63.100 0.105 0.000 0.832 38 P CB -0.377 31.358 31.700 0.058 0.000 0.787 39 D N -0.781 119.659 120.400 0.067 0.000 2.097 39 D HA -0.104 4.546 4.640 0.017 0.000 0.195 39 D C 2.053 178.403 176.300 0.083 0.000 0.989 39 D CA 1.095 55.128 54.000 0.055 0.000 0.827 39 D CB -0.824 40.001 40.800 0.041 0.000 0.966 39 D HN -0.022 nan 8.370 nan 0.000 0.456 40 V N 1.182 121.160 119.914 0.106 0.000 2.332 40 V HA -0.259 3.871 4.120 0.017 0.000 0.248 40 V C 2.388 178.601 176.094 0.197 0.000 1.055 40 V CA 1.670 64.058 62.300 0.146 0.000 1.038 40 V CB -0.616 31.274 31.823 0.112 0.000 0.651 40 V HN 0.234 nan 8.190 nan 0.000 0.450 41 H N 0.277 119.379 119.070 0.053 0.000 2.319 41 H HA -0.133 4.434 4.556 0.018 0.000 0.299 41 H C 2.179 177.515 175.328 0.012 0.000 1.092 41 H CA 2.162 58.234 56.048 0.040 0.000 1.302 41 H CB -0.473 29.304 29.762 0.024 0.000 1.373 41 H HN 0.193 nan 8.280 nan 0.000 0.497 42 V N 0.799 120.720 119.914 0.012 0.000 2.343 42 V HA -0.249 3.881 4.120 0.017 0.000 0.247 42 V C 2.883 178.929 176.094 -0.080 0.000 1.051 42 V CA 1.790 64.037 62.300 -0.088 0.000 1.036 42 V CB -0.659 31.128 31.823 -0.059 0.000 0.654 42 V HN 0.342 nan 8.190 nan 0.000 0.451 43 L N -0.238 120.961 121.223 -0.040 0.000 2.083 43 L HA -0.198 4.152 4.340 0.017 0.000 0.209 43 L C 2.567 179.242 176.870 -0.324 0.000 1.083 43 L CA 1.819 56.589 54.840 -0.117 0.000 0.752 43 L CB -0.667 41.381 42.059 -0.018 0.000 0.899 43 L HN 0.326 nan 8.230 nan 0.000 0.433 44 K N 0.860 121.132 120.400 -0.213 0.000 2.057 44 K HA -0.162 4.169 4.320 0.017 0.000 0.207 44 K C 2.128 178.650 176.600 -0.131 0.000 1.049 44 K CA 1.234 57.397 56.287 -0.206 0.000 0.931 44 K CB -0.026 32.583 32.500 0.183 0.000 0.714 44 K HN 0.251 nan 8.250 nan 0.000 0.440 45 L N 0.719 121.885 121.223 -0.094 0.000 2.141 45 L HA -0.119 4.231 4.340 0.017 0.000 0.209 45 L C 2.290 179.091 176.870 -0.115 0.000 1.094 45 L CA 0.800 55.583 54.840 -0.096 0.000 0.763 45 L CB -0.229 41.744 42.059 -0.144 0.000 0.908 45 L HN 0.209 nan 8.230 nan 0.000 0.437 46 I N -0.197 120.288 120.570 -0.142 0.000 2.353 46 I HA -0.247 3.933 4.170 0.017 0.000 0.248 46 I C 2.137 178.182 176.117 -0.121 0.000 1.119 46 I CA 1.294 62.511 61.300 -0.139 0.000 1.417 46 I CB -0.245 37.677 38.000 -0.130 0.000 1.078 46 I HN 0.260 nan 8.210 nan 0.000 0.421 47 D N 1.149 121.457 120.400 -0.153 0.000 2.123 47 D HA -0.190 4.460 4.640 0.017 0.000 0.200 47 D C 1.942 178.217 176.300 -0.042 0.000 0.976 47 D CA 1.242 55.180 54.000 -0.104 0.000 0.831 47 D CB 0.078 40.752 40.800 -0.210 0.000 0.974 47 D HN 0.291 nan 8.370 nan 0.000 0.469 48 E N -0.722 119.449 120.200 -0.048 0.000 2.418 48 E HA -0.039 4.322 4.350 0.017 0.000 0.197 48 E C 0.176 176.769 176.600 -0.011 0.000 1.026 48 E CA 0.447 56.843 56.400 -0.006 0.000 0.862 48 E CB 0.148 29.853 29.700 0.008 0.000 0.799 48 E HN 0.471 nan 8.360 nan 0.000 0.518 49 Q N 1.340 121.118 119.800 -0.036 0.000 3.244 49 Q HA 0.211 4.562 4.340 0.017 0.000 0.249 49 Q C -0.998 174.963 176.000 -0.065 0.000 0.951 49 Q CA -0.565 55.213 55.803 -0.041 0.000 0.740 49 Q CB 1.032 29.737 28.738 -0.055 0.000 1.334 49 Q HN -0.100 nan 8.270 nan 0.000 0.448 50 R N 0.371 120.861 120.500 -0.016 0.000 2.494 50 R HA 0.053 4.403 4.340 0.017 0.000 0.291 50 R C 1.214 177.465 176.300 -0.081 0.000 0.953 50 R CA 1.165 57.273 56.100 0.015 0.000 1.098 50 R CB -0.231 30.153 30.300 0.141 0.000 0.911 50 R HN 0.941 nan 8.270 nan 0.000 0.407 51 G N 1.175 109.711 108.800 -0.441 0.000 2.141 51 G HA2 -0.291 3.680 3.960 0.017 0.000 0.242 51 G HA3 -0.291 3.680 3.960 0.017 0.000 0.242 51 G C 0.102 174.770 174.900 -0.386 0.000 0.982 51 G CA 0.043 44.801 45.100 -0.570 0.000 0.662 51 G HN 0.507 nan 8.290 nan 0.000 0.527 52 L N 1.245 122.270 121.223 -0.331 0.000 2.573 52 L HA 0.253 4.604 4.340 0.017 0.000 0.290 52 L C 0.700 177.460 176.870 -0.184 0.000 1.247 52 L CA 0.668 55.385 54.840 -0.204 0.000 0.876 52 L CB 0.257 42.211 42.059 -0.175 0.000 1.123 52 L HN 0.429 nan 8.230 nan 0.000 0.505 53 N N 3.327 121.961 118.700 -0.109 0.000 2.509 53 N HA 0.084 4.835 4.740 0.017 0.000 0.287 53 N C 0.856 176.335 175.510 -0.051 0.000 1.121 53 N CA -0.950 52.061 53.050 -0.064 0.000 0.977 53 N CB 0.726 39.189 38.487 -0.040 0.000 1.167 53 N HN 0.757 nan 8.380 nan 0.000 0.476 54 L N 2.579 123.789 121.223 -0.021 0.000 2.079 54 L HA -0.166 4.184 4.340 0.017 0.000 0.210 54 L C 1.970 178.826 176.870 -0.024 0.000 1.081 54 L CA 1.837 56.664 54.840 -0.023 0.000 0.752 54 L CB -0.935 41.125 42.059 0.002 0.000 0.896 54 L HN 0.754 nan 8.230 nan 0.000 0.433 55 Q N -0.292 119.500 119.800 -0.013 0.000 2.046 55 Q HA -0.170 4.181 4.340 0.017 0.000 0.200 55 Q C 1.863 177.847 176.000 -0.026 0.000 0.975 55 Q CA 1.554 57.348 55.803 -0.015 0.000 0.836 55 Q CB -0.246 28.488 28.738 -0.007 0.000 0.896 55 Q HN 0.569 nan 8.270 nan 0.000 0.428 56 D N 0.621 121.001 120.400 -0.033 0.000 2.219 56 D HA -0.100 4.551 4.640 0.017 0.000 0.205 56 D C 1.967 178.236 176.300 -0.052 0.000 0.970 56 D CA 0.296 54.272 54.000 -0.039 0.000 0.851 56 D CB 0.014 40.788 40.800 -0.043 0.000 0.943 56 D HN 0.162 nan 8.370 nan 0.000 0.488 57 L N 0.784 121.970 121.223 -0.062 0.000 1.994 57 L HA -0.105 4.246 4.340 0.017 0.000 0.208 57 L C 2.346 179.170 176.870 -0.077 0.000 1.071 57 L CA 1.832 56.623 54.840 -0.082 0.000 0.745 57 L CB -0.698 41.309 42.059 -0.086 0.000 0.892 57 L HN 0.050 nan 8.230 nan 0.000 0.431 58 G N -0.737 108.029 108.800 -0.057 0.000 2.422 58 G HA2 -0.302 3.669 3.960 0.017 0.000 0.218 58 G HA3 -0.302 3.669 3.960 0.017 0.000 0.218 58 G C 1.723 176.600 174.900 -0.039 0.000 1.146 58 G CA 0.703 45.775 45.100 -0.046 0.000 0.769 58 G HN 0.318 nan 8.290 nan 0.000 0.547 59 R N 0.270 120.750 120.500 -0.034 0.000 2.070 59 R HA -0.017 4.333 4.340 0.017 0.000 0.233 59 R C 1.522 177.807 176.300 -0.026 0.000 1.137 59 R CA 0.779 56.864 56.100 -0.025 0.000 0.945 59 R CB -0.295 29.992 30.300 -0.021 0.000 0.845 59 R HN 0.467 nan 8.270 nan 0.000 0.430 63 R N 1.409 121.900 120.500 -0.014 0.000 2.604 63 R HA 0.383 4.733 4.340 0.017 0.000 0.281 63 R C -1.024 175.267 176.300 -0.016 0.000 1.020 63 R CA -0.544 55.547 56.100 -0.015 0.000 0.899 63 R CB 1.646 31.934 30.300 -0.020 0.000 1.205 63 R HN 0.415 nan 8.270 nan 0.000 0.450 64 D N 1.956 122.349 120.400 -0.012 0.000 2.449 64 D HA -0.057 4.594 4.640 0.017 0.000 0.236 64 D C 1.159 177.450 176.300 -0.015 0.000 1.149 64 D CA 0.263 54.256 54.000 -0.012 0.000 0.878 64 D CB 1.258 42.052 40.800 -0.009 0.000 1.198 64 D HN 0.389 nan 8.370 nan 0.000 0.446 65 K N 1.470 121.861 120.400 -0.014 0.000 2.147 65 K HA -0.182 4.148 4.320 0.017 0.000 0.205 65 K C 1.699 178.289 176.600 -0.017 0.000 1.049 65 K CA 1.212 57.489 56.287 -0.016 0.000 0.936 65 K CB -0.022 32.472 32.500 -0.010 0.000 0.722 65 K HN 0.435 nan 8.250 nan 0.000 0.446 66 A N 1.460 124.272 122.820 -0.014 0.000 1.908 66 A HA -0.152 4.179 4.320 0.017 0.000 0.218 66 A C 2.106 179.680 177.584 -0.017 0.000 1.181 66 A CA 1.282 53.310 52.037 -0.014 0.000 0.627 66 A CB -0.543 18.451 19.000 -0.011 0.000 0.818 66 A HN 0.333 nan 8.150 nan 0.000 0.445 67 L N -0.530 120.683 121.223 -0.016 0.000 2.027 67 L HA -0.143 4.207 4.340 0.017 0.000 0.206 67 L C 2.468 179.324 176.870 -0.022 0.000 1.074 67 L CA 0.864 55.694 54.840 -0.017 0.000 0.745 67 L CB -0.412 41.639 42.059 -0.014 0.000 0.898 67 L HN 0.316 nan 8.230 nan 0.000 0.433 68 I N -0.076 120.478 120.570 -0.026 0.000 2.264 68 I HA -0.262 3.918 4.170 0.017 0.000 0.248 68 I C 2.508 178.603 176.117 -0.036 0.000 1.111 68 I CA 1.656 62.935 61.300 -0.035 0.000 1.382 68 I CB -1.271 36.705 38.000 -0.040 0.000 1.060 68 I HN 0.304 nan 8.210 nan 0.000 0.418 69 T N 0.482 115.015 114.554 -0.034 0.000 2.746 69 T HA -0.145 4.215 4.350 0.017 0.000 0.267 69 T C 2.073 176.749 174.700 -0.039 0.000 1.039 69 T CA 1.077 63.153 62.100 -0.040 0.000 1.142 69 T CB -0.156 68.689 68.868 -0.038 0.000 0.866 69 T HN 0.319 nan 8.240 nan 0.000 0.444 70 R N 0.708 121.189 120.500 -0.031 0.000 2.075 70 R HA -0.023 4.328 4.340 0.017 0.000 0.232 70 R C 2.527 178.812 176.300 -0.026 0.000 1.126 70 R CA 1.153 57.237 56.100 -0.027 0.000 0.963 70 R CB -0.183 30.105 30.300 -0.020 0.000 0.858 70 R HN 0.142 nan 8.270 nan 0.000 0.435 71 K N 1.182 121.567 120.400 -0.025 0.000 2.057 71 K HA -0.085 4.245 4.320 0.017 0.000 0.207 71 K C 1.812 178.396 176.600 -0.027 0.000 1.049 71 K CA 1.254 57.528 56.287 -0.022 0.000 0.931 71 K CB -0.222 32.265 32.500 -0.022 0.000 0.714 71 K HN 0.002 nan 8.250 nan 0.000 0.440 72 I N 0.964 121.512 120.570 -0.036 0.000 2.226 72 I HA -0.194 3.987 4.170 0.017 0.000 0.245 72 I C 2.439 178.532 176.117 -0.040 0.000 1.100 72 I CA 1.260 62.536 61.300 -0.041 0.000 1.374 72 I CB -0.907 37.061 38.000 -0.053 0.000 1.057 72 I HN 0.337 nan 8.210 nan 0.000 0.413 73 R N 0.923 121.398 120.500 -0.042 0.000 2.091 73 R HA -0.219 4.131 4.340 0.017 0.000 0.238 73 R C 2.240 178.523 176.300 -0.029 0.000 1.136 73 R CA 1.777 57.852 56.100 -0.042 0.000 0.959 73 R CB -0.167 30.108 30.300 -0.041 0.000 0.856 73 R HN 0.389 nan 8.270 nan 0.000 0.437 74 E N 0.380 120.566 120.200 -0.023 0.000 2.051 74 E HA -0.194 4.166 4.350 0.017 0.000 0.192 74 E C 2.042 178.635 176.600 -0.012 0.000 0.991 74 E CA 1.374 57.765 56.400 -0.015 0.000 0.799 74 E CB -0.054 29.639 29.700 -0.011 0.000 0.748 74 E HN 0.405 nan 8.360 nan 0.000 0.449 75 L N 0.571 121.787 121.223 -0.012 0.000 2.141 75 L HA -0.126 4.225 4.340 0.017 0.000 0.209 75 L C 2.432 179.298 176.870 -0.006 0.000 1.094 75 L CA 0.933 55.770 54.840 -0.006 0.000 0.763 75 L CB -0.329 41.726 42.059 -0.006 0.000 0.908 75 L HN 0.150 nan 8.230 nan 0.000 0.437 76 E N 0.348 120.540 120.200 -0.014 0.000 2.072 76 E HA -0.143 4.217 4.350 0.017 0.000 0.191 76 E C 2.224 178.817 176.600 -0.010 0.000 0.985 76 E CA 0.999 57.391 56.400 -0.013 0.000 0.801 76 E CB -0.225 29.458 29.700 -0.028 0.000 0.750 76 E HN 0.538 nan 8.360 nan 0.000 0.452 77 G N 0.776 109.568 108.800 -0.014 0.000 2.498 77 G HA2 -0.230 3.740 3.960 0.017 0.000 0.219 77 G HA3 -0.230 3.740 3.960 0.017 0.000 0.219 77 G C 1.398 176.295 174.900 -0.006 0.000 1.119 77 G CA 0.177 45.270 45.100 -0.011 0.000 0.766 77 G HN 0.101 nan 8.290 nan 0.000 0.552 78 R N -0.578 119.920 120.500 -0.003 0.000 2.468 78 R HA 0.150 4.501 4.340 0.017 0.000 0.280 78 R C 0.773 177.074 176.300 0.003 0.000 0.963 78 R CA 0.136 56.236 56.100 -0.000 0.000 1.083 78 R CB 0.058 30.359 30.300 0.001 0.000 1.200 78 R HN 0.273 nan 8.270 nan 0.000 0.541 79 N N 0.663 119.366 118.700 0.004 0.000 2.735 79 N HA -0.188 4.563 4.740 0.017 0.000 0.248 79 N C -0.046 175.473 175.510 0.015 0.000 1.083 79 N CA 0.528 53.583 53.050 0.008 0.000 0.703 79 N CB -1.005 37.485 38.487 0.006 0.000 1.005 79 N HN 0.339 nan 8.380 nan 0.000 0.550 80 L N -2.181 119.052 121.223 0.016 0.000 2.575 80 L HA 0.345 4.696 4.340 0.017 0.000 0.228 80 L C 0.331 177.219 176.870 0.029 0.000 1.075 80 L CA 0.168 55.023 54.840 0.025 0.000 0.867 80 L CB 0.413 42.486 42.059 0.023 0.000 1.097 80 L HN 0.042 nan 8.230 nan 0.000 0.485 81 V N 0.627 120.555 119.914 0.024 0.000 2.876 81 V HA 0.466 4.596 4.120 0.017 0.000 0.312 81 V C -0.732 175.387 176.094 0.041 0.000 1.085 81 V CA -0.688 61.631 62.300 0.030 0.000 0.945 81 V CB 2.417 34.243 31.823 0.005 0.000 1.017 81 V HN 0.315 nan 8.190 nan 0.000 0.428 82 R N 3.072 123.621 120.500 0.082 0.000 2.744 82 R HA 0.821 5.172 4.340 0.017 0.000 0.279 82 R C -1.106 175.283 176.300 0.149 0.000 0.977 82 R CA -1.026 55.132 56.100 0.097 0.000 0.906 82 R CB 2.442 32.806 30.300 0.107 0.000 1.197 82 R HN 0.568 nan 8.270 nan 0.000 0.463 83 R N 1.044 121.616 120.500 0.120 0.000 2.637 83 R HA 0.271 4.621 4.340 0.017 0.000 0.291 83 R C -1.032 175.436 176.300 0.280 0.000 0.963 83 R CA -0.870 55.334 56.100 0.172 0.000 0.901 83 R CB 2.263 32.563 30.300 -0.000 0.000 1.160 83 R HN 0.878 nan 8.270 nan 0.000 0.457 84 E N 2.518 122.972 120.200 0.422 0.000 2.308 84 E HA 0.313 4.674 4.350 0.017 0.000 0.275 84 E C -0.749 176.048 176.600 0.328 0.000 0.890 84 E CA -1.144 55.476 56.400 0.367 0.000 0.754 84 E CB 1.588 31.437 29.700 0.249 0.000 1.207 84 E HN 0.080 nan 8.360 nan 0.000 0.426 85 R N 2.303 122.896 120.500 0.155 0.000 2.538 85 R HA -0.021 4.330 4.340 0.017 0.000 0.273 85 R C -0.043 176.178 176.300 -0.131 0.000 0.967 85 R CA 0.244 56.175 56.100 -0.281 0.000 1.101 85 R CB 0.064 30.236 30.300 -0.213 0.000 0.908 85 R HN 0.722 nan 8.270 nan 0.000 0.411 86 N N 4.944 123.516 118.700 -0.212 0.000 2.518 86 N HA 0.041 4.791 4.740 0.017 0.000 0.266 86 N C -1.693 173.775 175.510 -0.070 0.000 1.196 86 N CA -1.270 51.734 53.050 -0.077 0.000 0.947 86 N CB 1.115 39.548 38.487 -0.090 0.000 1.098 86 N HN 0.299 nan 8.380 nan 0.000 0.450 87 P HA -0.065 nan 4.420 nan 0.000 0.217 87 P C 1.319 178.602 177.300 -0.028 0.000 1.154 87 P CA 0.538 63.625 63.100 -0.022 0.000 0.841 87 P CB 0.251 31.951 31.700 -0.001 0.000 0.790 88 S N 1.787 117.474 115.700 -0.021 0.000 2.272 88 S HA -0.182 4.298 4.470 0.017 0.000 0.211 88 S C 1.410 175.990 174.600 -0.033 0.000 1.361 88 S CA 2.086 60.273 58.200 -0.022 0.000 2.318 88 S CB -1.315 61.876 63.200 -0.016 0.000 0.571 88 S HN 0.228 nan 8.310 nan 0.000 0.354 89 D N 1.123 121.501 120.400 -0.037 0.000 2.403 89 D HA -0.118 4.533 4.640 0.017 0.000 0.227 89 D C 0.862 177.125 176.300 -0.063 0.000 0.995 89 D CA 0.884 54.858 54.000 -0.042 0.000 0.928 89 D CB -1.229 39.549 40.800 -0.037 0.000 0.887 89 D HN 0.769 nan 8.370 nan 0.000 0.529 90 Q N -0.615 119.137 119.800 -0.080 0.000 2.325 90 Q HA -0.320 4.031 4.340 0.017 0.000 0.346 90 Q C 0.126 176.037 176.000 -0.149 0.000 1.253 90 Q CA 0.772 56.502 55.803 -0.122 0.000 1.050 90 Q CB -1.502 27.181 28.738 -0.092 0.000 1.291 90 Q HN 0.497 nan 8.270 nan 0.000 0.431 91 R N -0.848 119.561 120.500 -0.152 0.000 2.539 91 R HA 0.233 4.583 4.340 0.017 0.000 0.342 91 R C -0.329 175.883 176.300 -0.147 0.000 0.941 91 R CA 0.223 56.244 56.100 -0.131 0.000 1.146 91 R CB 1.150 31.412 30.300 -0.064 0.000 1.541 91 R HN 0.248 nan 8.270 nan 0.000 0.525 92 S N -0.084 115.504 115.700 -0.186 0.000 2.766 92 S HA 0.616 5.096 4.470 0.017 0.000 0.307 92 S C -1.018 173.409 174.600 -0.289 0.000 1.121 92 S CA -0.350 57.775 58.200 -0.124 0.000 0.980 92 S CB 1.314 64.482 63.200 -0.053 0.000 1.159 92 S HN -0.009 nan 8.310 nan 0.000 0.546 93 F N 1.161 121.105 119.950 -0.009 0.000 2.529 93 F HA 0.427 4.964 4.527 0.017 0.000 0.320 93 F C 0.245 176.024 175.800 -0.034 0.000 1.118 93 F CA -0.557 57.442 58.000 -0.002 0.000 0.915 93 F CB 1.780 40.779 39.000 -0.002 0.000 1.161 93 F HN 0.396 nan 8.300 nan 0.000 0.445 94 Q N 3.399 123.293 119.800 0.157 0.000 2.230 94 Q HA 0.619 4.970 4.340 0.017 0.000 0.253 94 Q C -1.120 174.772 176.000 -0.179 0.000 0.919 94 Q CA -0.755 55.006 55.803 -0.070 0.000 0.908 94 Q CB 2.228 30.928 28.738 -0.062 0.000 1.245 94 Q HN 0.540 nan 8.270 nan 0.000 0.437 95 L N 2.939 123.901 121.223 -0.435 0.000 2.309 95 L HA 0.586 4.936 4.340 0.017 0.000 0.282 95 L C -0.903 175.560 176.870 -0.679 0.000 1.036 95 L CA -0.401 54.232 54.840 -0.344 0.000 0.806 95 L CB 0.565 42.501 42.059 -0.206 0.000 1.220 95 L HN 0.544 nan 8.230 nan 0.000 0.429 96 F N 1.958 121.911 119.950 0.005 0.000 2.626 96 F HA 0.451 4.989 4.527 0.018 0.000 0.311 96 F C -0.604 175.192 175.800 -0.007 0.000 1.088 96 F CA -0.851 57.149 58.000 -0.001 0.000 0.949 96 F CB 1.605 40.610 39.000 0.009 0.000 1.322 96 F HN 0.075 nan 8.300 nan 0.000 0.461 97 L N 1.723 123.057 121.223 0.185 0.000 2.292 97 L HA 0.463 4.814 4.340 0.017 0.000 0.284 97 L C 0.658 177.589 176.870 0.102 0.000 1.065 97 L CA -0.326 54.574 54.840 0.100 0.000 0.806 97 L CB 1.126 43.219 42.059 0.058 0.000 1.175 97 L HN 0.809 nan 8.230 nan 0.000 0.431 98 T N -1.349 113.249 114.554 0.073 0.000 2.698 98 T HA 0.106 4.466 4.350 0.017 0.000 0.295 98 T C 0.870 175.599 174.700 0.049 0.000 1.007 98 T CA -0.555 61.577 62.100 0.053 0.000 0.980 98 T CB 0.536 69.427 68.868 0.038 0.000 1.036 98 T HN 0.549 nan 8.240 nan 0.000 0.526 99 D N -0.220 120.201 120.400 0.035 0.000 2.144 99 D HA -0.106 4.544 4.640 0.017 0.000 0.199 99 D C 1.856 178.180 176.300 0.040 0.000 0.984 99 D CA 1.306 55.328 54.000 0.037 0.000 0.834 99 D CB -0.163 40.651 40.800 0.024 0.000 0.955 99 D HN 0.850 nan 8.370 nan 0.000 0.465 100 E N 0.564 120.782 120.200 0.030 0.000 2.072 100 E HA -0.112 4.249 4.350 0.017 0.000 0.191 100 E C 2.183 178.808 176.600 0.041 0.000 0.985 100 E CA 1.148 57.562 56.400 0.024 0.000 0.801 100 E CB -0.186 29.522 29.700 0.013 0.000 0.750 100 E HN 0.212 nan 8.360 nan 0.000 0.452 101 G N 1.397 110.227 108.800 0.050 0.000 2.418 101 G HA2 -0.267 3.704 3.960 0.017 0.000 0.217 101 G HA3 -0.267 3.704 3.960 0.017 0.000 0.217 101 G C 1.511 176.475 174.900 0.107 0.000 1.158 101 G CA 0.900 46.039 45.100 0.065 0.000 0.771 101 G HN 0.319 nan 8.290 nan 0.000 0.545 102 L N 1.273 122.560 121.223 0.106 0.000 2.056 102 L HA 0.214 4.565 4.340 0.017 0.000 0.207 102 L C 3.017 179.994 176.870 0.178 0.000 1.078 102 L CA 2.137 57.069 54.840 0.154 0.000 0.749 102 L CB -0.721 41.408 42.059 0.117 0.000 0.901 102 L HN 0.218 nan 8.230 nan 0.000 0.433 103 A N -0.230 122.664 122.820 0.124 0.000 1.877 103 A HA -0.230 4.101 4.320 0.017 0.000 0.216 103 A C 2.412 180.087 177.584 0.152 0.000 1.186 103 A CA 2.127 54.241 52.037 0.129 0.000 0.620 103 A CB -1.028 18.003 19.000 0.052 0.000 0.822 103 A HN 0.536 nan 8.150 nan 0.000 0.443 104 I N -1.143 119.482 120.570 0.093 0.000 2.394 104 I HA -0.256 3.924 4.170 0.017 0.000 0.251 104 I C 2.409 178.608 176.117 0.137 0.000 1.136 104 I CA 2.016 63.365 61.300 0.081 0.000 1.425 104 I CB -0.176 37.853 38.000 0.047 0.000 1.079 104 I HN 0.664 nan 8.210 nan 0.000 0.425 105 H N 0.792 119.907 119.070 0.075 0.000 2.357 105 H HA -0.182 4.385 4.556 0.017 0.000 0.301 105 H C 2.146 177.516 175.328 0.070 0.000 1.082 105 H CA 2.002 58.089 56.048 0.065 0.000 1.342 105 H CB -0.131 29.663 29.762 0.054 0.000 1.389 105 H HN 0.392 nan 8.280 nan 0.000 0.511 106 Q N -1.018 118.691 119.800 -0.152 0.000 2.167 106 Q HA -0.142 4.208 4.340 0.017 0.000 0.202 106 Q C 1.926 177.815 176.000 -0.185 0.000 0.970 106 Q CA 1.569 57.235 55.803 -0.228 0.000 0.855 106 Q CB -0.020 28.691 28.738 -0.046 0.000 0.911 106 Q HN 0.667 nan 8.270 nan 0.000 0.438 107 H N -0.063 118.944 119.070 -0.104 0.000 2.372 107 H HA 0.058 4.624 4.556 0.018 0.000 0.301 107 H C 1.965 177.242 175.328 -0.085 0.000 1.065 107 H CA 1.255 57.258 56.048 -0.075 0.000 1.364 107 H CB -0.135 29.604 29.762 -0.040 0.000 1.406 107 H HN 0.304 nan 8.280 nan 0.000 0.521 108 A N 1.063 123.901 122.820 0.030 0.000 1.877 108 A HA -0.178 4.152 4.320 0.017 0.000 0.216 108 A C 2.153 179.691 177.584 -0.077 0.000 1.186 108 A CA 1.659 53.691 52.037 -0.009 0.000 0.620 108 A CB -0.207 18.808 19.000 0.025 0.000 0.822 108 A HN 0.302 nan 8.150 nan 0.000 0.443 109 E N -0.022 120.087 120.200 -0.151 0.000 2.085 109 E HA -0.177 4.183 4.350 0.017 0.000 0.194 109 E C 2.359 178.869 176.600 -0.150 0.000 0.994 109 E CA 1.269 57.569 56.400 -0.167 0.000 0.801 109 E CB -0.615 28.921 29.700 -0.273 0.000 0.743 109 E HN 0.578 nan 8.360 nan 0.000 0.453 110 A N 1.619 124.344 122.820 -0.158 0.000 1.908 110 A HA -0.131 4.199 4.320 0.017 0.000 0.218 110 A C 1.717 179.229 177.584 -0.119 0.000 1.181 110 A CA 1.114 53.067 52.037 -0.141 0.000 0.627 110 A CB -0.813 18.080 19.000 -0.179 0.000 0.818 110 A HN 0.339 nan 8.150 nan 0.000 0.445 114 R N 1.559 121.996 120.500 -0.106 0.000 2.062 114 R HA 0.161 4.511 4.340 0.017 0.000 0.229 114 R C 1.801 178.063 176.300 -0.063 0.000 1.128 114 R CA 1.814 57.877 56.100 -0.063 0.000 0.960 114 R CB -0.451 29.810 30.300 -0.066 0.000 0.855 114 R HN 0.329 nan 8.270 nan 0.000 0.432 115 V N 0.669 120.513 119.914 -0.117 0.000 2.407 115 V HA -0.241 3.890 4.120 0.017 0.000 0.248 115 V C 1.905 177.976 176.094 -0.038 0.000 1.055 115 V CA 2.028 64.266 62.300 -0.103 0.000 1.049 115 V CB -0.640 31.104 31.823 -0.132 0.000 0.662 115 V HN 0.492 nan 8.190 nan 0.000 0.455 116 H N -0.497 118.546 119.070 -0.045 0.000 2.321 116 H HA -0.189 4.378 4.556 0.018 0.000 0.300 116 H C 2.254 177.601 175.328 0.032 0.000 1.087 116 H CA 1.508 57.567 56.048 0.019 0.000 1.319 116 H CB 0.063 29.913 29.762 0.146 0.000 1.379 116 H HN 0.424 nan 8.280 nan 0.000 0.501 117 D N 0.355 120.853 120.400 0.164 0.000 2.104 117 D HA -0.135 4.516 4.640 0.017 0.000 0.194 117 D C 2.012 178.336 176.300 0.041 0.000 0.994 117 D CA 1.332 55.398 54.000 0.111 0.000 0.830 117 D CB -0.053 40.788 40.800 0.068 0.000 0.959 117 D HN 0.478 nan 8.370 nan 0.000 0.452 118 E N -0.064 120.128 120.200 -0.014 0.000 2.110 118 E HA -0.137 4.223 4.350 0.017 0.000 0.193 118 E C 2.209 178.747 176.600 -0.104 0.000 0.988 118 E CA 0.569 56.941 56.400 -0.045 0.000 0.804 118 E CB -0.099 29.568 29.700 -0.056 0.000 0.745 118 E HN 0.307 nan 8.360 nan 0.000 0.458 119 L N -0.467 120.605 121.223 -0.252 0.000 2.109 119 L HA -0.083 4.268 4.340 0.017 0.000 0.207 119 L C 1.553 178.114 176.870 -0.514 0.000 1.086 119 L CA 0.995 55.540 54.840 -0.492 0.000 0.760 119 L CB -0.049 41.463 42.059 -0.913 0.000 0.910 119 L HN 0.117 nan 8.230 nan 0.000 0.437 120 F N -1.565 118.417 119.950 0.053 0.000 2.639 120 F HA 0.288 4.827 4.527 0.019 0.000 0.302 120 F C 2.044 177.861 175.800 0.029 0.000 1.097 120 F CA 0.035 58.056 58.000 0.036 0.000 1.294 120 F CB -0.218 38.793 39.000 0.019 0.000 1.027 120 F HN -0.089 nan 8.300 nan 0.000 0.550 121 A N 1.830 124.724 122.820 0.123 0.000 1.877 121 A HA -0.092 4.238 4.320 0.017 0.000 0.216 121 A C 0.078 177.707 177.584 0.074 0.000 1.186 121 A CA 1.188 53.277 52.037 0.087 0.000 0.620 121 A CB -1.937 17.092 19.000 0.048 0.000 0.822 121 A HN 0.186 nan 8.150 nan 0.000 0.443 122 P HA -0.034 nan 4.420 nan 0.000 0.226 122 P C -0.176 177.159 177.300 0.059 0.000 1.146 122 P CA 0.664 63.794 63.100 0.051 0.000 0.773 122 P CB -0.128 31.596 31.700 0.041 0.000 0.772 123 L N 0.966 122.241 121.223 0.086 0.000 2.289 123 L HA 0.246 4.596 4.340 0.017 0.000 0.285 123 L C 1.237 178.140 176.870 0.055 0.000 1.049 123 L CA -0.285 54.599 54.840 0.075 0.000 0.804 123 L CB 1.087 43.208 42.059 0.102 0.000 1.195 123 L HN -0.116 nan 8.230 nan 0.000 0.428 124 T N 0.619 115.194 114.554 0.034 0.000 2.802 124 T HA 0.186 4.546 4.350 0.017 0.000 0.305 124 T C -1.826 172.884 174.700 0.018 0.000 1.053 124 T CA -1.192 60.922 62.100 0.023 0.000 1.058 124 T CB 0.479 69.356 68.868 0.014 0.000 0.988 124 T HN 0.409 nan 8.240 nan 0.000 0.539 125 P HA -0.077 nan 4.420 nan 0.000 0.216 125 P C 1.714 179.011 177.300 -0.006 0.000 1.153 125 P CA 0.519 63.621 63.100 0.003 0.000 0.858 125 P CB -0.132 31.569 31.700 0.002 0.000 0.789 126 V N -0.290 119.621 119.914 -0.006 0.000 2.453 126 V HA -0.207 3.924 4.120 0.017 0.000 0.247 126 V C 2.232 178.320 176.094 -0.009 0.000 1.048 126 V CA 1.711 64.004 62.300 -0.011 0.000 1.049 126 V CB -1.052 30.765 31.823 -0.011 0.000 0.672 126 V HN 0.172 nan 8.190 nan 0.000 0.457 127 E N -0.357 119.842 120.200 -0.001 0.000 2.077 127 E HA -0.261 4.100 4.350 0.017 0.000 0.193 127 E C 2.346 178.942 176.600 -0.008 0.000 0.989 127 E CA 1.331 57.732 56.400 0.002 0.000 0.800 127 E CB -0.104 29.604 29.700 0.013 0.000 0.746 127 E HN 0.667 nan 8.360 nan 0.000 0.452 128 Q N 0.101 119.892 119.800 -0.015 0.000 2.020 128 Q HA -0.137 4.214 4.340 0.017 0.000 0.202 128 Q C 2.288 178.254 176.000 -0.056 0.000 0.982 128 Q CA 1.333 57.106 55.803 -0.051 0.000 0.838 128 Q CB -0.188 28.518 28.738 -0.053 0.000 0.899 128 Q HN 0.229 nan 8.270 nan 0.000 0.423 129 A N 0.448 123.247 122.820 -0.035 0.000 1.972 129 A HA -0.170 4.160 4.320 0.017 0.000 0.219 129 A C 2.184 179.771 177.584 0.006 0.000 1.169 129 A CA 1.825 53.847 52.037 -0.024 0.000 0.635 129 A CB -0.708 18.274 19.000 -0.030 0.000 0.810 129 A HN 0.321 nan 8.150 nan 0.000 0.446 130 T N -0.109 114.449 114.554 0.007 0.000 2.857 130 T HA -0.075 4.286 4.350 0.017 0.000 0.266 130 T C 1.805 176.528 174.700 0.038 0.000 1.048 130 T CA 1.309 63.433 62.100 0.039 0.000 1.139 130 T CB -0.276 68.603 68.868 0.018 0.000 0.874 130 T HN 0.313 nan 8.240 nan 0.000 0.455 131 L N 1.575 122.795 121.223 -0.005 0.000 2.046 131 L HA 0.011 4.362 4.340 0.017 0.000 0.208 131 L C 2.410 179.258 176.870 -0.037 0.000 1.077 131 L CA 1.498 56.319 54.840 -0.032 0.000 0.747 131 L CB -0.953 41.069 42.059 -0.061 0.000 0.896 131 L HN 0.064 nan 8.230 nan 0.000 0.432 132 V N -0.405 119.486 119.914 -0.038 0.000 2.287 132 V HA -0.346 3.784 4.120 0.017 0.000 0.248 132 V C 2.585 178.693 176.094 0.023 0.000 1.053 132 V CA 2.069 64.351 62.300 -0.030 0.000 1.027 132 V CB -0.963 30.842 31.823 -0.031 0.000 0.646 132 V HN 0.676 nan 8.190 nan 0.000 0.447 133 H N 0.053 119.096 119.070 -0.045 0.000 2.321 133 H HA -0.124 4.438 4.556 0.011 0.000 0.300 133 H C 2.016 177.327 175.328 -0.028 0.000 1.087 133 H CA 2.022 58.051 56.048 -0.033 0.000 1.319 133 H CB -0.312 29.432 29.762 -0.030 0.000 1.379 133 H HN 0.332 nan 8.280 nan 0.000 0.501 134 L N -0.744 120.408 121.223 -0.119 0.000 2.083 134 L HA -0.152 4.199 4.340 0.017 0.000 0.209 134 L C 2.256 179.048 176.870 -0.130 0.000 1.083 134 L CA 0.452 55.192 54.840 -0.167 0.000 0.752 134 L CB -0.382 41.631 42.059 -0.078 0.000 0.899 134 L HN 0.264 nan 8.230 nan 0.000 0.433 135 L N -0.186 120.987 121.223 -0.083 0.000 2.017 135 L HA -0.217 4.133 4.340 0.017 0.000 0.208 135 L C 2.244 179.079 176.870 -0.058 0.000 1.073 135 L CA 1.743 56.550 54.840 -0.054 0.000 0.745 135 L CB -0.976 41.062 42.059 -0.035 0.000 0.894 135 L HN 0.218 nan 8.230 nan 0.000 0.432 136 D N -0.858 119.500 120.400 -0.070 0.000 2.123 136 D HA -0.218 4.433 4.640 0.017 0.000 0.196 136 D C 2.241 178.486 176.300 -0.092 0.000 0.992 136 D CA 1.037 55.001 54.000 -0.061 0.000 0.833 136 D CB -0.028 40.753 40.800 -0.033 0.000 0.954 136 D HN 0.453 nan 8.370 nan 0.000 0.455 137 Q N -0.415 119.279 119.800 -0.177 0.000 2.119 137 Q HA -0.094 4.256 4.340 0.017 0.000 0.201 137 Q C 2.449 178.402 176.000 -0.079 0.000 0.972 137 Q CA 0.841 56.549 55.803 -0.158 0.000 0.847 137 Q CB -0.058 28.526 28.738 -0.256 0.000 0.903 137 Q HN 0.321 nan 8.270 nan 0.000 0.433 138 C N 0.125 119.385 119.300 -0.067 0.000 2.432 138 C HA -0.134 4.336 4.460 0.017 0.000 0.277 138 C C 2.442 177.424 174.990 -0.013 0.000 1.249 138 C CA 0.402 59.403 59.018 -0.029 0.000 1.725 138 C CB -0.832 26.896 27.740 -0.020 0.000 2.028 138 C HN 0.424 nan 8.230 nan 0.000 0.477 139 L N 1.452 122.667 121.223 -0.013 0.000 2.027 139 L HA -0.036 4.315 4.340 0.017 0.000 0.206 139 L C 2.762 179.630 176.870 -0.003 0.000 1.074 139 L CA 2.201 57.040 54.840 -0.001 0.000 0.745 139 L CB -1.455 40.605 42.059 0.002 0.000 0.898 139 L HN 0.308 nan 8.230 nan 0.000 0.433 140 A N -0.763 122.051 122.820 -0.010 0.000 2.019 140 A HA -0.084 4.247 4.320 0.017 0.000 0.219 140 A C 2.298 179.881 177.584 -0.001 0.000 1.164 140 A CA 1.594 53.628 52.037 -0.005 0.000 0.644 140 A CB -0.709 18.286 19.000 -0.009 0.000 0.805 140 A HN 0.368 nan 8.150 nan 0.000 0.449 141 A N -1.298 121.521 122.820 -0.002 0.000 2.251 141 A HA 0.193 4.524 4.320 0.017 0.000 0.209 141 A C 1.217 178.805 177.584 0.007 0.000 1.187 141 A CA -0.015 52.026 52.037 0.006 0.000 0.823 141 A CB -0.108 18.898 19.000 0.011 0.000 0.846 141 A HN 0.500 nan 8.150 nan 0.000 0.486 142 Q N 0.000 119.804 119.800 0.007 0.000 2.315 142 Q HA 0.000 4.350 4.340 0.017 0.000 0.214 142 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 142 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 142 Q HN 0.000 nan 8.270 nan 0.000 0.481