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 3gio_1_A DATA FIRST_RESID 34 DATA SEQUENCE NSFLQDVPYW XLQNRSEYIT QGVDSSHIVD GKKTEEIEKI ATKRATIRVA DATA SEQUENCE QNIVHKLKEA YLSKTNRIKQ KITNEXFIQX TQPIYDSLXN VDRLGIYINP DATA SEQUENCE NNEEVFALVR ARGFDKDALS EGLHKXSLDN QAVSILVAKV EEIFKDSV 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 34 N HA 0.000 nan 4.740 nan 0.000 0.220 34 N C 0.000 175.477 175.510 -0.056 0.000 1.280 34 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 34 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 35 S N -1.722 113.903 115.700 -0.126 0.000 3.118 35 S HA -0.221 4.244 4.470 -0.008 0.000 0.631 35 S C -0.502 174.004 174.600 -0.157 0.000 2.944 35 S CA 0.562 58.591 58.200 -0.286 0.000 3.398 35 S CB -1.596 61.425 63.200 -0.299 0.000 0.312 35 S HN 0.510 nan 8.310 nan 0.000 1.625 36 F N 0.921 120.862 119.950 -0.014 0.000 2.368 36 F HA 0.646 5.170 4.527 -0.004 0.000 0.308 36 F C 0.582 176.373 175.800 -0.015 0.000 1.198 36 F CA -0.653 57.333 58.000 -0.022 0.000 1.130 36 F CB 0.066 39.050 39.000 -0.028 0.000 1.300 36 F HN 0.412 nan 8.300 nan 0.000 0.537 37 L N 1.436 122.780 121.223 0.201 0.000 2.362 37 L HA 0.422 4.757 4.340 -0.008 0.000 0.275 37 L C -0.364 176.543 176.870 0.061 0.000 0.998 37 L CA -0.685 54.219 54.840 0.107 0.000 0.820 37 L CB 1.523 43.627 42.059 0.074 0.000 1.270 37 L HN 0.399 nan 8.230 nan 0.000 0.415 38 Q N 1.638 121.479 119.800 0.068 0.000 2.215 38 Q HA 0.346 4.681 4.340 -0.008 0.000 0.256 38 Q C -0.604 175.415 176.000 0.032 0.000 0.972 38 Q CA -0.660 55.164 55.803 0.036 0.000 0.889 38 Q CB 1.211 29.977 28.738 0.048 0.000 1.281 38 Q HN 0.592 nan 8.270 nan 0.000 0.456 39 D N -0.030 120.368 120.400 -0.003 0.000 2.697 39 D HA -0.155 4.480 4.640 -0.008 0.000 0.238 39 D C -0.573 175.697 176.300 -0.051 0.000 1.152 39 D CA 0.487 54.485 54.000 -0.003 0.000 0.666 39 D CB -1.233 39.595 40.800 0.048 0.000 1.037 39 D HN 0.251 nan 8.370 nan 0.000 0.423 40 V N 0.757 120.547 119.914 -0.206 0.000 2.407 40 V HA 0.396 4.511 4.120 -0.008 0.000 0.278 40 V C -1.822 173.981 176.094 -0.485 0.000 1.037 40 V CA -1.338 60.646 62.300 -0.526 0.000 0.900 40 V CB 1.301 32.764 31.823 -0.601 0.000 0.983 40 V HN -0.051 nan 8.190 nan 0.000 0.459 41 P HA 0.149 nan 4.420 nan 0.000 0.271 41 P C -0.062 176.929 177.300 -0.515 0.000 1.218 41 P CA 0.019 62.813 63.100 -0.509 0.000 0.780 41 P CB 0.357 31.572 31.700 -0.809 0.000 0.901 42 Y N 2.201 122.332 120.300 -0.282 0.000 2.333 42 Y HA -0.104 4.438 4.550 -0.013 0.000 0.290 42 Y C 1.063 176.863 175.900 -0.167 0.000 1.144 42 Y CA 0.909 58.895 58.100 -0.191 0.000 1.228 42 Y CB -0.170 38.251 38.460 -0.064 0.000 0.985 42 Y HN 0.432 nan 8.280 nan 0.000 0.542 46 Q N 1.178 120.850 119.800 -0.213 0.000 2.449 46 Q HA -0.145 4.190 4.340 -0.008 0.000 0.214 46 Q C 0.457 176.392 176.000 -0.108 0.000 0.986 46 Q CA 1.010 56.733 55.803 -0.133 0.000 0.893 46 Q CB -0.004 28.667 28.738 -0.112 0.000 0.940 46 Q HN 0.623 nan 8.270 nan 0.000 0.477 47 N N 1.044 119.665 118.700 -0.133 0.000 2.386 47 N HA -0.082 4.653 4.740 -0.008 0.000 0.273 47 N C -1.025 174.443 175.510 -0.070 0.000 1.331 47 N CA -0.009 52.987 53.050 -0.091 0.000 0.891 47 N CB 0.427 38.863 38.487 -0.085 0.000 1.139 47 N HN 0.037 nan 8.380 nan 0.000 0.487 48 R N 2.672 123.139 120.500 -0.056 0.000 2.998 48 R HA -0.049 4.286 4.340 -0.008 0.000 0.274 48 R C 1.149 177.403 176.300 -0.076 0.000 1.393 48 R CA 0.135 56.203 56.100 -0.053 0.000 0.983 48 R CB -1.008 29.270 30.300 -0.038 0.000 1.111 48 R HN 0.518 nan 8.270 nan 0.000 0.514 49 S N 2.539 118.171 115.700 -0.113 0.000 2.402 49 S HA -0.254 4.211 4.470 -0.008 0.000 0.233 49 S C 0.288 174.699 174.600 -0.315 0.000 1.030 49 S CA 1.289 59.337 58.200 -0.253 0.000 1.003 49 S CB -0.553 62.491 63.200 -0.261 0.000 0.813 49 S HN 0.828 nan 8.310 nan 0.000 0.477 50 E N -0.101 120.030 120.200 -0.115 0.000 2.246 50 E HA -0.277 4.068 4.350 -0.008 0.000 0.173 50 E C -1.016 175.730 176.600 0.243 0.000 1.532 50 E CA 0.547 56.959 56.400 0.019 0.000 0.672 50 E CB -2.530 27.191 29.700 0.035 0.000 1.078 50 E HN 0.725 nan 8.360 nan 0.000 0.338 51 Y N 1.176 121.464 120.300 -0.019 0.000 2.526 51 Y HA 0.294 4.840 4.550 -0.007 0.000 0.328 51 Y C 1.703 177.567 175.900 -0.060 0.000 0.995 51 Y CA -1.274 56.804 58.100 -0.036 0.000 1.304 51 Y CB 0.599 39.045 38.460 -0.023 0.000 1.096 51 Y HN 0.251 nan 8.280 nan 0.000 0.499 52 I N 1.026 121.627 120.570 0.051 0.000 2.147 52 I HA -0.403 3.762 4.170 -0.008 0.000 0.245 52 I C 2.280 178.342 176.117 -0.092 0.000 1.059 52 I CA 2.444 63.714 61.300 -0.050 0.000 1.320 52 I CB -0.301 37.620 38.000 -0.132 0.000 1.021 52 I HN 0.608 nan 8.210 nan 0.000 0.415 53 T N -2.023 112.445 114.554 -0.144 0.000 3.160 53 T HA 0.001 4.346 4.350 -0.008 0.000 0.257 53 T C 0.707 175.404 174.700 -0.007 0.000 1.147 53 T CA 0.255 62.269 62.100 -0.144 0.000 1.064 53 T CB -0.177 68.570 68.868 -0.202 0.000 0.949 53 T HN 0.351 nan 8.240 nan 0.000 0.526 54 Q N 0.326 120.152 119.800 0.043 0.000 2.312 54 Q HA 0.637 4.972 4.340 -0.008 0.000 0.263 54 Q C -0.519 175.513 176.000 0.054 0.000 0.995 54 Q CA -0.857 54.984 55.803 0.063 0.000 0.853 54 Q CB 2.104 30.911 28.738 0.116 0.000 1.300 54 Q HN 0.518 nan 8.270 nan 0.000 0.448 55 G N 0.607 109.434 108.800 0.045 0.000 2.620 55 G HA2 0.606 4.561 3.960 -0.008 0.000 0.301 55 G HA3 0.606 4.561 3.960 -0.008 0.000 0.301 55 G C -1.466 173.477 174.900 0.072 0.000 1.347 55 G CA -0.281 44.856 45.100 0.061 0.000 0.971 55 G HN 0.399 nan 8.290 nan 0.000 0.488 56 V N 1.617 121.603 119.914 0.119 0.000 2.656 56 V HA 0.737 4.852 4.120 -0.008 0.000 0.307 56 V C -0.941 175.280 176.094 0.212 0.000 1.051 56 V CA -0.563 61.861 62.300 0.208 0.000 0.893 56 V CB 2.019 34.028 31.823 0.309 0.000 0.999 56 V HN 0.846 nan 8.190 nan 0.000 0.426 57 D N 1.160 121.694 120.400 0.223 0.000 2.713 57 D HA 0.697 5.332 4.640 -0.008 0.000 0.306 57 D C -1.011 175.291 176.300 0.003 0.000 1.299 57 D CA 0.025 54.100 54.000 0.127 0.000 0.823 57 D CB 2.619 43.458 40.800 0.064 0.000 1.353 57 D HN 0.728 nan 8.370 nan 0.000 0.447 58 S N -0.695 114.903 115.700 -0.172 0.000 2.685 58 S HA 0.837 5.302 4.470 -0.008 0.000 0.282 58 S C -1.197 173.275 174.600 -0.213 0.000 1.159 58 S CA -0.635 57.337 58.200 -0.381 0.000 0.833 58 S CB 1.847 64.399 63.200 -1.080 0.000 1.151 58 S HN 0.345 nan 8.310 nan 0.000 0.485 59 S N -0.561 115.004 115.700 -0.225 0.000 2.536 59 S HA 0.583 5.048 4.470 -0.008 0.000 0.271 59 S C -1.994 172.538 174.600 -0.114 0.000 1.134 59 S CA -0.569 57.582 58.200 -0.083 0.000 0.897 59 S CB 0.852 64.024 63.200 -0.047 0.000 1.094 59 S HN 0.756 nan 8.310 nan 0.000 0.473 60 H N 2.438 121.450 119.070 -0.096 0.000 2.487 60 H HA 0.457 5.008 4.556 -0.008 0.000 0.333 60 H C 0.238 175.536 175.328 -0.049 0.000 1.114 60 H CA -0.430 55.574 56.048 -0.073 0.000 1.310 60 H CB 0.583 30.312 29.762 -0.055 0.000 1.462 60 H HN 0.440 nan 8.280 nan 0.000 0.516 61 I N 3.382 123.974 120.570 0.036 0.000 2.710 61 I HA -0.005 4.160 4.170 -0.008 0.000 0.286 61 I C 0.187 176.329 176.117 0.042 0.000 1.181 61 I CA 0.418 61.730 61.300 0.020 0.000 1.430 61 I CB 0.085 38.084 38.000 -0.002 0.000 1.367 61 I HN 0.259 nan 8.210 nan 0.000 0.577 62 V N 5.085 125.014 119.914 0.024 0.000 3.007 62 V HA 0.277 4.392 4.120 -0.008 0.000 0.311 62 V C -0.205 175.896 176.094 0.011 0.000 1.120 62 V CA -1.089 61.223 62.300 0.019 0.000 0.980 62 V CB 2.488 34.321 31.823 0.016 0.000 1.033 62 V HN 0.626 nan 8.190 nan 0.000 0.429 63 D N 2.008 122.413 120.400 0.008 0.000 2.449 63 D HA 0.299 4.934 4.640 -0.008 0.000 0.236 63 D C 1.196 177.499 176.300 0.005 0.000 1.149 63 D CA 1.871 55.875 54.000 0.005 0.000 0.878 63 D CB 1.069 41.872 40.800 0.004 0.000 1.198 63 D HN 1.118 nan 8.370 nan 0.000 0.446 64 G N 1.609 110.411 108.800 0.004 0.000 2.179 64 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.260 64 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.260 64 G C 0.218 175.121 174.900 0.004 0.000 0.977 64 G CA 0.302 45.404 45.100 0.004 0.000 0.641 64 G HN 0.502 nan 8.290 nan 0.000 0.533 65 K N -0.022 120.381 120.400 0.005 0.000 2.482 65 K HA 0.421 4.736 4.320 -0.008 0.000 0.251 65 K C -0.154 176.448 176.600 0.004 0.000 0.936 65 K CA -0.881 55.409 56.287 0.005 0.000 0.791 65 K CB 2.283 34.787 32.500 0.006 0.000 1.213 65 K HN 0.174 nan 8.250 nan 0.000 0.428 66 K N 0.999 121.402 120.400 0.004 0.000 2.237 66 K HA 0.038 4.353 4.320 -0.008 0.000 0.270 66 K C 1.230 177.831 176.600 0.002 0.000 1.015 66 K CA 0.220 56.509 56.287 0.004 0.000 0.949 66 K CB 0.870 33.373 32.500 0.005 0.000 0.976 66 K HN 0.717 nan 8.250 nan 0.000 0.472 67 T N -0.199 114.355 114.554 -0.000 0.000 2.737 67 T HA -0.222 4.123 4.350 -0.008 0.000 0.269 67 T C 1.539 176.240 174.700 0.003 0.000 1.040 67 T CA 1.586 63.684 62.100 -0.004 0.000 1.142 67 T CB -0.249 68.615 68.868 -0.007 0.000 0.861 67 T HN 0.798 nan 8.240 nan 0.000 0.456 68 E N 1.745 121.949 120.200 0.007 0.000 2.153 68 E HA -0.247 4.098 4.350 -0.008 0.000 0.194 68 E C 2.101 178.709 176.600 0.013 0.000 0.988 68 E CA 1.712 58.119 56.400 0.013 0.000 0.811 68 E CB -0.314 29.394 29.700 0.013 0.000 0.746 68 E HN 0.846 nan 8.360 nan 0.000 0.466 69 E N 0.111 120.317 120.200 0.010 0.000 2.072 69 E HA -0.132 4.213 4.350 -0.008 0.000 0.190 69 E C 2.228 178.833 176.600 0.009 0.000 0.982 69 E CA 0.971 57.377 56.400 0.011 0.000 0.803 69 E CB -0.010 29.695 29.700 0.009 0.000 0.755 69 E HN 0.250 nan 8.360 nan 0.000 0.453 70 I N 1.697 122.269 120.570 0.003 0.000 2.286 70 I HA -0.222 3.943 4.170 -0.008 0.000 0.248 70 I C 2.083 178.199 176.117 -0.002 0.000 1.115 70 I CA 1.355 62.653 61.300 -0.004 0.000 1.392 70 I CB -1.221 36.770 38.000 -0.015 0.000 1.065 70 I HN 0.250 nan 8.210 nan 0.000 0.418 71 E N 1.275 121.479 120.200 0.007 0.000 2.085 71 E HA -0.233 4.112 4.350 -0.008 0.000 0.194 71 E C 2.154 178.769 176.600 0.026 0.000 0.994 71 E CA 1.248 57.660 56.400 0.021 0.000 0.801 71 E CB -0.132 29.586 29.700 0.030 0.000 0.743 71 E HN 0.514 nan 8.360 nan 0.000 0.453 72 K N 0.597 121.011 120.400 0.024 0.000 2.057 72 K HA -0.126 4.189 4.320 -0.008 0.000 0.207 72 K C 2.191 178.810 176.600 0.030 0.000 1.049 72 K CA 1.071 57.376 56.287 0.029 0.000 0.931 72 K CB -0.149 32.367 32.500 0.027 0.000 0.714 72 K HN 0.119 nan 8.250 nan 0.000 0.440 73 I N 0.998 121.580 120.570 0.020 0.000 2.163 73 I HA -0.303 3.862 4.170 -0.008 0.000 0.243 73 I C 2.505 178.630 176.117 0.013 0.000 1.085 73 I CA 1.216 62.525 61.300 0.014 0.000 1.347 73 I CB -0.392 37.611 38.000 0.004 0.000 1.044 73 I HN 0.177 nan 8.210 nan 0.000 0.408 74 A N 0.118 122.941 122.820 0.005 0.000 1.933 74 A HA -0.196 4.119 4.320 -0.008 0.000 0.218 74 A C 2.361 179.967 177.584 0.037 0.000 1.175 74 A CA 2.368 54.407 52.037 0.004 0.000 0.628 74 A CB -1.010 17.986 19.000 -0.007 0.000 0.814 74 A HN 0.388 nan 8.150 nan 0.000 0.444 75 T N -0.484 114.097 114.554 0.046 0.000 2.777 75 T HA -0.127 4.218 4.350 -0.008 0.000 0.266 75 T C 1.989 176.736 174.700 0.078 0.000 1.040 75 T CA 1.635 63.770 62.100 0.058 0.000 1.141 75 T CB -0.154 68.744 68.868 0.050 0.000 0.868 75 T HN 0.615 nan 8.240 nan 0.000 0.444 76 K N 0.831 121.280 120.400 0.081 0.000 2.097 76 K HA -0.048 4.267 4.320 -0.008 0.000 0.206 76 K C 2.433 179.086 176.600 0.089 0.000 1.049 76 K CA 1.035 57.394 56.287 0.121 0.000 0.933 76 K CB -0.003 32.558 32.500 0.101 0.000 0.717 76 K HN 0.200 nan 8.250 nan 0.000 0.442 77 R N -0.194 120.330 120.500 0.040 0.000 2.115 77 R HA -0.027 4.308 4.340 -0.008 0.000 0.226 77 R C 2.316 178.644 176.300 0.047 0.000 1.100 77 R CA 0.987 57.095 56.100 0.013 0.000 0.980 77 R CB -0.190 30.110 30.300 0.000 0.000 0.875 77 R HN 0.214 nan 8.270 nan 0.000 0.445 78 A N 0.355 123.217 122.820 0.071 0.000 1.969 78 A HA -0.123 4.192 4.320 -0.008 0.000 0.218 78 A C 2.039 179.687 177.584 0.107 0.000 1.169 78 A CA 1.708 53.797 52.037 0.085 0.000 0.635 78 A CB -0.538 18.510 19.000 0.079 0.000 0.810 78 A HN 0.233 nan 8.150 nan 0.000 0.445 79 T N 0.086 114.731 114.554 0.152 0.000 2.857 79 T HA -0.000 4.345 4.350 -0.008 0.000 0.266 79 T C 1.767 176.646 174.700 0.298 0.000 1.048 79 T CA 1.239 63.478 62.100 0.232 0.000 1.139 79 T CB -0.327 68.731 68.868 0.316 0.000 0.874 79 T HN 0.409 nan 8.240 nan 0.000 0.455 80 I N 0.926 121.616 120.570 0.199 0.000 2.286 80 I HA -0.166 3.999 4.170 -0.008 0.000 0.248 80 I C 2.768 178.934 176.117 0.082 0.000 1.115 80 I CA 0.999 62.321 61.300 0.036 0.000 1.392 80 I CB -0.188 37.695 38.000 -0.195 0.000 1.065 80 I HN 0.059 nan 8.210 nan 0.000 0.418 81 R N 0.817 121.364 120.500 0.077 0.000 2.096 81 R HA -0.113 4.223 4.340 -0.008 0.000 0.235 81 R C 2.039 178.387 176.300 0.079 0.000 1.127 81 R CA 1.426 57.567 56.100 0.068 0.000 0.968 81 R CB -0.790 29.548 30.300 0.063 0.000 0.861 81 R HN 0.142 nan 8.270 nan 0.000 0.440 82 V N 0.596 120.570 119.914 0.100 0.000 2.295 82 V HA -0.223 3.892 4.120 -0.008 0.000 0.246 82 V C 2.309 178.460 176.094 0.094 0.000 1.049 82 V CA 1.992 64.342 62.300 0.084 0.000 1.024 82 V CB -0.907 30.977 31.823 0.101 0.000 0.648 82 V HN 0.538 nan 8.190 nan 0.000 0.447 83 A N -1.126 121.786 122.820 0.152 0.000 1.940 83 A HA -0.308 4.007 4.320 -0.008 0.000 0.219 83 A C 2.151 179.810 177.584 0.126 0.000 1.176 83 A CA 2.058 54.191 52.037 0.160 0.000 0.631 83 A CB -0.501 18.645 19.000 0.244 0.000 0.814 83 A HN 0.630 nan 8.150 nan 0.000 0.446 84 Q N -0.547 119.328 119.800 0.125 0.000 2.167 84 Q HA -0.139 4.196 4.340 -0.008 0.000 0.202 84 Q C 1.748 177.881 176.000 0.222 0.000 0.970 84 Q CA 1.286 57.191 55.803 0.170 0.000 0.855 84 Q CB -0.136 28.689 28.738 0.144 0.000 0.911 84 Q HN 0.631 nan 8.270 nan 0.000 0.438 85 N N 0.523 119.286 118.700 0.105 0.000 2.188 85 N HA -0.102 4.633 4.740 -0.008 0.000 0.184 85 N C 1.704 177.253 175.510 0.065 0.000 1.018 85 N CA 1.000 54.085 53.050 0.059 0.000 0.858 85 N CB -0.086 38.406 38.487 0.008 0.000 0.989 85 N HN 0.262 nan 8.380 nan 0.000 0.426 86 I N 0.383 120.975 120.570 0.038 0.000 2.179 86 I HA -0.206 3.959 4.170 -0.008 0.000 0.242 86 I C 2.029 178.166 176.117 0.032 0.000 1.088 86 I CA 0.716 62.016 61.300 -0.002 0.000 1.357 86 I CB -0.203 37.788 38.000 -0.016 0.000 1.051 86 I HN -0.095 nan 8.210 nan 0.000 0.409 87 V N 0.432 120.387 119.914 0.068 0.000 2.332 87 V HA -0.332 3.783 4.120 -0.008 0.000 0.248 87 V C 2.325 178.364 176.094 -0.091 0.000 1.055 87 V CA 2.122 64.441 62.300 0.033 0.000 1.038 87 V CB -0.997 30.849 31.823 0.037 0.000 0.651 87 V HN 0.425 nan 8.190 nan 0.000 0.450 88 H N -0.378 118.650 119.070 -0.070 0.000 2.456 88 H HA -0.125 4.426 4.556 -0.008 0.000 0.296 88 H C 2.195 177.452 175.328 -0.120 0.000 1.079 88 H CA 1.636 57.615 56.048 -0.114 0.000 1.322 88 H CB -0.075 29.645 29.762 -0.070 0.000 1.388 88 H HN 0.275 nan 8.280 nan 0.000 0.538 89 K N 0.898 121.312 120.400 0.023 0.000 2.103 89 K HA -0.023 4.292 4.320 -0.008 0.000 0.204 89 K C 1.785 178.367 176.600 -0.029 0.000 1.052 89 K CA 0.904 57.187 56.287 -0.007 0.000 0.945 89 K CB -0.338 32.154 32.500 -0.013 0.000 0.722 89 K HN 0.264 nan 8.250 nan 0.000 0.443 90 L N 0.419 121.622 121.223 -0.033 0.000 2.141 90 L HA -0.145 4.191 4.340 -0.008 0.000 0.209 90 L C 2.218 179.045 176.870 -0.072 0.000 1.094 90 L CA 1.303 56.158 54.840 0.026 0.000 0.763 90 L CB -0.338 41.805 42.059 0.140 0.000 0.908 90 L HN 0.160 nan 8.230 nan 0.000 0.437 91 K N 0.197 120.338 120.400 -0.432 0.000 2.026 91 K HA -0.175 4.140 4.320 -0.008 0.000 0.208 91 K C 1.970 178.469 176.600 -0.167 0.000 1.048 91 K CA 1.449 57.332 56.287 -0.673 0.000 0.929 91 K CB -0.126 31.900 32.500 -0.790 0.000 0.713 91 K HN 0.382 nan 8.250 nan 0.000 0.439 92 E N 0.628 120.764 120.200 -0.107 0.000 2.110 92 E HA -0.184 4.161 4.350 -0.008 0.000 0.193 92 E C 2.062 178.666 176.600 0.007 0.000 0.988 92 E CA 1.098 57.478 56.400 -0.034 0.000 0.804 92 E CB -0.123 29.564 29.700 -0.022 0.000 0.745 92 E HN 0.330 nan 8.360 nan 0.000 0.458 93 A N 0.854 123.694 122.820 0.033 0.000 1.929 93 A HA -0.174 4.141 4.320 -0.008 0.000 0.216 93 A C 2.021 179.671 177.584 0.109 0.000 1.176 93 A CA 1.063 53.137 52.037 0.061 0.000 0.628 93 A CB -0.618 18.425 19.000 0.072 0.000 0.816 93 A HN 0.381 nan 8.150 nan 0.000 0.444 94 Y N -0.334 119.988 120.300 0.037 0.000 2.242 94 Y HA -0.069 4.476 4.550 -0.009 0.000 0.291 94 Y C 1.772 177.706 175.900 0.057 0.000 1.137 94 Y CA 1.352 59.509 58.100 0.095 0.000 1.181 94 Y CB -0.124 38.490 38.460 0.258 0.000 0.989 94 Y HN 0.189 nan 8.280 nan 0.000 0.527 95 L N -0.054 121.166 121.223 -0.003 0.000 2.313 95 L HA 0.023 4.358 4.340 -0.008 0.000 0.214 95 L C 1.337 178.149 176.870 -0.096 0.000 1.119 95 L CA 0.960 55.746 54.840 -0.091 0.000 0.809 95 L CB -1.145 40.909 42.059 -0.008 0.000 0.933 95 L HN 0.161 nan 8.230 nan 0.000 0.449 96 S N -0.082 115.582 115.700 -0.060 0.000 2.563 96 S HA -0.049 4.416 4.470 -0.008 0.000 0.284 96 S C 1.567 176.130 174.600 -0.061 0.000 1.331 96 S CA -0.179 57.995 58.200 -0.044 0.000 1.047 96 S CB 0.503 63.692 63.200 -0.018 0.000 0.859 96 S HN 0.495 nan 8.310 nan 0.000 0.514 97 K N 1.625 121.999 120.400 -0.043 0.000 2.360 97 K HA -0.069 4.246 4.320 -0.008 0.000 0.201 97 K C 1.167 177.746 176.600 -0.035 0.000 1.046 97 K CA 1.594 57.856 56.287 -0.042 0.000 0.945 97 K CB -0.655 31.828 32.500 -0.028 0.000 0.750 97 K HN 0.650 nan 8.250 nan 0.000 0.464 98 T N -1.646 112.892 114.554 -0.026 0.000 3.163 98 T HA 0.047 4.392 4.350 -0.008 0.000 0.252 98 T C 0.129 174.821 174.700 -0.013 0.000 1.056 98 T CA -0.630 61.461 62.100 -0.015 0.000 0.947 98 T CB -0.490 68.376 68.868 -0.004 0.000 1.016 98 T HN 0.250 nan 8.240 nan 0.000 0.554 99 N N 1.302 119.982 118.700 -0.034 0.000 2.492 99 N HA 0.112 4.847 4.740 -0.008 0.000 0.262 99 N C 1.142 176.639 175.510 -0.021 0.000 1.202 99 N CA -0.432 52.599 53.050 -0.031 0.000 0.926 99 N CB 0.635 39.053 38.487 -0.114 0.000 1.078 99 N HN 0.002 nan 8.380 nan 0.000 0.454 100 R N 2.928 123.438 120.500 0.016 0.000 2.335 100 R HA 0.243 4.578 4.340 -0.008 0.000 0.210 100 R C 0.027 176.353 176.300 0.043 0.000 0.892 100 R CA -0.198 55.915 56.100 0.022 0.000 1.048 100 R CB -0.079 30.239 30.300 0.030 0.000 1.067 100 R HN 0.615 nan 8.270 nan 0.000 0.524 101 I N 2.718 123.338 120.570 0.082 0.000 2.671 101 I HA -0.100 4.065 4.170 -0.008 0.000 0.285 101 I C 1.607 177.799 176.117 0.126 0.000 1.148 101 I CA 0.149 61.533 61.300 0.140 0.000 1.386 101 I CB 0.624 38.798 38.000 0.289 0.000 1.406 101 I HN -0.183 nan 8.210 nan 0.000 0.540 102 K N 5.265 125.719 120.400 0.090 0.000 2.167 102 K HA -0.068 4.247 4.320 -0.008 0.000 0.203 102 K C 0.912 177.569 176.600 0.095 0.000 1.052 102 K CA 0.810 57.139 56.287 0.070 0.000 0.956 102 K CB 0.044 32.571 32.500 0.044 0.000 0.735 102 K HN 0.610 nan 8.250 nan 0.000 0.451 103 Q N 1.428 121.289 119.800 0.102 0.000 2.337 103 Q HA -0.044 4.291 4.340 -0.008 0.000 0.270 103 Q C -0.766 175.317 176.000 0.140 0.000 1.002 103 Q CA 0.064 55.914 55.803 0.079 0.000 0.888 103 Q CB 0.586 29.338 28.738 0.022 0.000 1.222 103 Q HN -0.003 nan 8.270 nan 0.000 0.400 104 K N 5.351 125.811 120.400 0.099 0.000 2.349 104 K HA 0.182 4.497 4.320 -0.008 0.000 0.289 104 K C -0.986 175.618 176.600 0.006 0.000 1.064 104 K CA -0.093 56.276 56.287 0.137 0.000 0.947 104 K CB 0.297 32.849 32.500 0.086 0.000 1.007 104 K HN 0.585 nan 8.250 nan 0.000 0.478 105 I N 4.931 125.453 120.570 -0.079 0.000 2.355 105 I HA 0.108 4.273 4.170 -0.008 0.000 0.288 105 I C 0.569 176.562 176.117 -0.207 0.000 0.999 105 I CA -0.853 60.191 61.300 -0.427 0.000 1.163 105 I CB 1.748 39.075 38.000 -1.122 0.000 1.316 105 I HN 0.694 nan 8.210 nan 0.000 0.454 106 T N 0.718 115.188 114.554 -0.140 0.000 2.874 106 T HA 0.154 4.499 4.350 -0.008 0.000 0.281 106 T C 0.857 175.620 174.700 0.105 0.000 0.994 106 T CA -0.536 61.574 62.100 0.016 0.000 1.015 106 T CB 1.488 70.357 68.868 0.001 0.000 1.028 106 T HN 0.572 nan 8.240 nan 0.000 0.523 107 N N 0.539 119.339 118.700 0.166 0.000 2.104 107 N HA -0.109 4.626 4.740 -0.008 0.000 0.190 107 N C 0.470 176.051 175.510 0.119 0.000 1.024 107 N CA 1.283 54.446 53.050 0.188 0.000 0.853 107 N CB -0.389 38.150 38.487 0.087 0.000 1.008 107 N HN 0.719 nan 8.380 nan 0.000 0.424 111 I N 0.951 121.585 120.570 0.106 0.000 2.208 111 I HA -0.248 3.917 4.170 -0.008 0.000 0.245 111 I C 1.673 177.807 176.117 0.029 0.000 1.097 111 I CA 1.421 62.750 61.300 0.047 0.000 1.363 111 I CB -0.311 37.708 38.000 0.030 0.000 1.051 111 I HN 0.265 nan 8.210 nan 0.000 0.413 115 Q N 2.770 122.621 119.800 0.084 0.000 1.993 115 Q HA 0.034 4.369 4.340 -0.008 0.000 0.202 115 Q C -0.974 175.126 176.000 0.165 0.000 0.984 115 Q CA 2.511 58.385 55.803 0.118 0.000 0.837 115 Q CB -1.056 27.724 28.738 0.070 0.000 0.902 115 Q HN 0.357 nan 8.270 nan 0.000 0.423 116 P HA -0.164 nan 4.420 nan 0.000 0.215 116 P C 1.198 178.570 177.300 0.121 0.000 1.153 116 P CA 1.221 64.381 63.100 0.100 0.000 0.853 116 P CB -0.197 31.540 31.700 0.062 0.000 0.788 117 I N -0.935 119.710 120.570 0.126 0.000 2.127 117 I HA -0.262 3.903 4.170 -0.008 0.000 0.241 117 I C 2.665 178.885 176.117 0.170 0.000 1.075 117 I CA 1.558 62.938 61.300 0.133 0.000 1.334 117 I CB -1.950 36.121 38.000 0.119 0.000 1.040 117 I HN -0.058 nan 8.210 nan 0.000 0.405 118 Y N 2.524 122.868 120.300 0.074 0.000 2.081 118 Y HA -0.304 4.241 4.550 -0.009 0.000 0.280 118 Y C 2.340 178.285 175.900 0.075 0.000 1.163 118 Y CA 2.021 60.166 58.100 0.075 0.000 1.135 118 Y CB -0.514 37.980 38.460 0.058 0.000 0.970 118 Y HN 0.234 nan 8.280 nan 0.000 0.498 119 D N -0.670 119.757 120.400 0.044 0.000 2.265 119 D HA -0.154 4.481 4.640 -0.008 0.000 0.208 119 D C 2.278 178.544 176.300 -0.057 0.000 0.977 119 D CA 1.540 55.509 54.000 -0.052 0.000 0.871 119 D CB -0.395 40.442 40.800 0.061 0.000 0.925 119 D HN 0.522 nan 8.370 nan 0.000 0.485 120 S N -0.614 115.095 115.700 0.015 0.000 2.528 120 S HA 0.052 4.517 4.470 -0.008 0.000 0.219 120 S C 1.184 175.812 174.600 0.046 0.000 0.985 120 S CA -0.287 57.948 58.200 0.059 0.000 0.914 120 S CB -0.056 63.257 63.200 0.188 0.000 0.776 120 S HN 0.082 nan 8.310 nan 0.000 0.526 124 V N 1.139 121.066 119.914 0.021 0.000 2.387 124 V HA 0.252 4.367 4.120 -0.008 0.000 0.260 124 V C -0.467 175.640 176.094 0.022 0.000 1.054 124 V CA 0.153 62.475 62.300 0.036 0.000 0.967 124 V CB 0.289 32.133 31.823 0.034 0.000 1.036 124 V HN 0.099 nan 8.190 nan 0.000 0.481 125 D N 5.886 126.298 120.400 0.020 0.000 2.210 125 D HA 0.279 4.914 4.640 -0.008 0.000 0.249 125 D C 0.052 176.345 176.300 -0.011 0.000 1.078 125 D CA -0.134 53.868 54.000 0.004 0.000 0.875 125 D CB 1.368 42.169 40.800 0.002 0.000 1.175 125 D HN 0.606 nan 8.370 nan 0.000 0.440 126 R N 2.897 123.389 120.500 -0.015 0.000 2.220 126 R HA 0.197 4.532 4.340 -0.008 0.000 0.340 126 R C 0.851 177.114 176.300 -0.061 0.000 1.076 126 R CA -0.288 55.792 56.100 -0.032 0.000 0.920 126 R CB 0.075 30.370 30.300 -0.008 0.000 1.062 126 R HN 0.429 nan 8.270 nan 0.000 0.469 127 L N 2.891 124.037 121.223 -0.128 0.000 2.341 127 L HA 0.320 4.655 4.340 -0.008 0.000 0.214 127 L C 1.104 177.851 176.870 -0.206 0.000 1.115 127 L CA 0.429 55.166 54.840 -0.172 0.000 0.820 127 L CB 0.074 41.985 42.059 -0.247 0.000 0.944 127 L HN 0.800 nan 8.230 nan 0.000 0.452 128 G N -0.276 108.380 108.800 -0.241 0.000 2.489 128 G HA2 0.487 4.442 3.960 -0.008 0.000 0.291 128 G HA3 0.487 4.442 3.960 -0.008 0.000 0.291 128 G C -1.811 173.150 174.900 0.102 0.000 1.487 128 G CA -0.477 44.574 45.100 -0.082 0.000 0.795 128 G HN -0.203 nan 8.290 nan 0.000 0.513 129 I N 0.678 121.458 120.570 0.350 0.000 2.533 129 I HA 0.486 4.652 4.170 -0.008 0.000 0.290 129 I C -1.420 175.005 176.117 0.512 0.000 1.056 129 I CA -0.884 60.650 61.300 0.391 0.000 1.057 129 I CB 1.827 39.948 38.000 0.201 0.000 1.240 129 I HN 0.649 nan 8.210 nan 0.000 0.423 130 Y N 7.000 127.541 120.300 0.400 0.000 2.477 130 Y HA 0.693 5.239 4.550 -0.006 0.000 0.347 130 Y C -1.372 174.650 175.900 0.204 0.000 0.981 130 Y CA -1.038 57.173 58.100 0.185 0.000 1.033 130 Y CB 1.781 40.172 38.460 -0.115 0.000 1.245 130 Y HN 0.407 nan 8.280 nan 0.000 0.455 131 I N 5.921 125.886 120.570 -1.007 0.000 2.439 131 I HA 0.234 4.399 4.170 -0.008 0.000 0.285 131 I C -0.674 174.941 176.117 -0.836 0.000 1.021 131 I CA -0.990 59.912 61.300 -0.663 0.000 1.091 131 I CB 1.543 39.372 38.000 -0.286 0.000 1.242 131 I HN 0.603 nan 8.210 nan 0.000 0.439 132 N N 8.607 127.042 118.700 -0.441 0.000 2.431 132 N HA 0.145 4.880 4.740 -0.008 0.000 0.265 132 N C -1.919 173.536 175.510 -0.091 0.000 1.184 132 N CA -1.589 51.383 53.050 -0.131 0.000 0.943 132 N CB 1.486 40.049 38.487 0.128 0.000 1.080 132 N HN 0.274 nan 8.380 nan 0.000 0.477 133 P HA -0.009 nan 4.420 nan 0.000 0.223 133 P C 0.531 177.828 177.300 -0.005 0.000 1.151 133 P CA 1.085 64.164 63.100 -0.035 0.000 0.787 133 P CB 0.323 32.015 31.700 -0.015 0.000 0.788 134 N N -0.093 118.617 118.700 0.017 0.000 2.058 134 N HA -0.140 4.595 4.740 -0.008 0.000 0.191 134 N C 1.054 176.585 175.510 0.034 0.000 1.037 134 N CA 1.329 54.395 53.050 0.028 0.000 0.848 134 N CB -0.397 38.115 38.487 0.042 0.000 1.021 134 N HN 0.253 nan 8.380 nan 0.000 0.422 135 N N 0.231 118.957 118.700 0.044 0.000 2.187 135 N HA 0.042 4.777 4.740 -0.008 0.000 0.212 135 N C -0.914 174.612 175.510 0.027 0.000 1.152 135 N CA 0.130 53.223 53.050 0.072 0.000 0.872 135 N CB 0.029 38.603 38.487 0.146 0.000 1.025 135 N HN 0.097 nan 8.380 nan 0.000 0.514 136 E N -0.075 120.105 120.200 -0.033 0.000 2.320 136 E HA -0.258 4.087 4.350 -0.008 0.000 0.234 136 E C -0.962 175.513 176.600 -0.209 0.000 1.183 136 E CA 0.521 56.873 56.400 -0.081 0.000 0.713 136 E CB -1.538 28.145 29.700 -0.028 0.000 1.226 136 E HN 0.651 nan 8.360 nan 0.000 0.382 137 E N 0.828 120.844 120.200 -0.306 0.000 2.146 137 E HA 0.296 4.641 4.350 -0.008 0.000 0.282 137 E C -0.607 175.799 176.600 -0.323 0.000 0.989 137 E CA -0.546 55.505 56.400 -0.582 0.000 0.799 137 E CB 1.057 30.396 29.700 -0.602 0.000 1.088 137 E HN 0.016 nan 8.360 nan 0.000 0.397 138 V N 6.366 126.082 119.914 -0.329 0.000 2.368 138 V HA 0.218 4.333 4.120 -0.008 0.000 0.266 138 V C -0.397 175.590 176.094 -0.177 0.000 1.045 138 V CA -0.236 61.968 62.300 -0.160 0.000 0.899 138 V CB -0.131 31.635 31.823 -0.095 0.000 1.006 138 V HN 0.557 nan 8.190 nan 0.000 0.470 139 F N 3.132 123.118 119.950 0.061 0.000 2.399 139 F HA 0.757 5.280 4.527 -0.006 0.000 0.334 139 F C 0.540 176.525 175.800 0.308 0.000 1.097 139 F CA -0.330 57.796 58.000 0.211 0.000 1.076 139 F CB 1.653 40.847 39.000 0.324 0.000 1.162 139 F HN 0.519 nan 8.300 nan 0.000 0.495 140 A N 3.244 126.320 122.820 0.427 0.000 2.414 140 A HA 0.762 5.077 4.320 -0.008 0.000 0.306 140 A C -1.940 175.716 177.584 0.119 0.000 1.054 140 A CA -0.676 51.513 52.037 0.253 0.000 0.724 140 A CB 1.503 20.576 19.000 0.121 0.000 1.267 140 A HN 0.698 nan 8.150 nan 0.000 0.418 141 L N 2.793 123.868 121.223 -0.246 0.000 2.322 141 L HA 0.863 5.198 4.340 -0.008 0.000 0.281 141 L C -0.995 175.725 176.870 -0.250 0.000 1.014 141 L CA -0.360 54.202 54.840 -0.464 0.000 0.815 141 L CB 1.554 42.816 42.059 -1.328 0.000 1.247 141 L HN 0.584 nan 8.230 nan 0.000 0.421 142 V N 5.388 125.227 119.914 -0.125 0.000 3.130 142 V HA 0.713 4.828 4.120 -0.008 0.000 0.310 142 V C -1.065 175.015 176.094 -0.024 0.000 1.158 142 V CA -0.809 61.458 62.300 -0.055 0.000 1.029 142 V CB 2.631 34.458 31.823 0.008 0.000 1.057 142 V HN 0.886 nan 8.190 nan 0.000 0.436 143 R N 2.221 122.723 120.500 0.003 0.000 2.510 143 R HA 0.702 5.037 4.340 -0.008 0.000 0.287 143 R C -0.939 175.402 176.300 0.068 0.000 1.084 143 R CA -0.293 55.825 56.100 0.031 0.000 0.934 143 R CB 1.662 31.972 30.300 0.017 0.000 1.201 143 R HN 0.893 nan 8.270 nan 0.000 0.431 144 A N 4.034 126.923 122.820 0.115 0.000 2.302 144 A HA 0.282 4.597 4.320 -0.008 0.000 0.295 144 A C 0.684 178.436 177.584 0.281 0.000 1.235 144 A CA -0.402 51.757 52.037 0.203 0.000 0.876 144 A CB 0.559 19.743 19.000 0.307 0.000 1.133 144 A HN 0.982 nan 8.150 nan 0.000 0.533 145 R N 2.053 122.670 120.500 0.194 0.000 2.073 145 R HA 0.147 4.483 4.340 -0.008 0.000 0.229 145 R C 1.096 177.535 176.300 0.232 0.000 1.120 145 R CA 1.313 57.518 56.100 0.175 0.000 0.967 145 R CB 0.177 30.524 30.300 0.078 0.000 0.862 145 R HN 0.826 nan 8.270 nan 0.000 0.436 146 G N -1.012 107.837 108.800 0.081 0.000 2.606 146 G HA2 0.449 4.404 3.960 -0.008 0.000 0.300 146 G HA3 0.449 4.404 3.960 -0.008 0.000 0.300 146 G C -1.683 172.926 174.900 -0.485 0.000 1.360 146 G CA -0.721 44.212 45.100 -0.279 0.000 0.783 146 G HN 0.121 nan 8.290 nan 0.000 0.484 147 F N -0.888 118.543 119.950 -0.865 0.000 2.626 147 F HA 0.756 5.278 4.527 -0.008 0.000 0.311 147 F C -1.507 174.100 175.800 -0.321 0.000 1.088 147 F CA -1.914 55.748 58.000 -0.563 0.000 0.949 147 F CB 2.104 40.715 39.000 -0.649 0.000 1.322 147 F HN 0.380 nan 8.300 nan 0.000 0.461 148 D N 2.521 122.678 120.400 -0.404 0.000 2.441 148 D HA 0.175 4.810 4.640 -0.008 0.000 0.221 148 D C 0.928 176.973 176.300 -0.426 0.000 1.156 148 D CA -0.268 53.483 54.000 -0.416 0.000 0.896 148 D CB 1.126 41.816 40.800 -0.185 0.000 1.028 148 D HN 0.780 nan 8.370 nan 0.000 0.509 149 K N 2.799 122.755 120.400 -0.741 0.000 2.044 149 K HA -0.205 4.110 4.320 -0.008 0.000 0.210 149 K C 0.768 177.332 176.600 -0.060 0.000 1.049 149 K CA 1.179 57.268 56.287 -0.330 0.000 0.927 149 K CB -0.088 32.230 32.500 -0.304 0.000 0.713 149 K HN 0.214 nan 8.250 nan 0.000 0.443 150 D N 1.215 121.561 120.400 -0.091 0.000 2.221 150 D HA -0.135 4.500 4.640 -0.008 0.000 0.204 150 D C 2.005 178.309 176.300 0.006 0.000 0.982 150 D CA 1.484 55.471 54.000 -0.022 0.000 0.857 150 D CB -0.076 40.700 40.800 -0.039 0.000 0.934 150 D HN 0.500 nan 8.370 nan 0.000 0.475 151 A N 1.014 123.826 122.820 -0.014 0.000 1.898 151 A HA -0.119 4.196 4.320 -0.008 0.000 0.216 151 A C 2.140 179.759 177.584 0.059 0.000 1.181 151 A CA 0.713 52.758 52.037 0.014 0.000 0.620 151 A CB -0.580 18.417 19.000 -0.005 0.000 0.819 151 A HN 0.204 nan 8.150 nan 0.000 0.442 152 L N 0.236 121.520 121.223 0.102 0.000 2.017 152 L HA -0.093 4.242 4.340 -0.008 0.000 0.208 152 L C 2.433 179.354 176.870 0.084 0.000 1.073 152 L CA 2.647 57.569 54.840 0.137 0.000 0.745 152 L CB -0.910 41.311 42.059 0.269 0.000 0.894 152 L HN 0.293 nan 8.230 nan 0.000 0.432 153 S N -0.468 115.283 115.700 0.084 0.000 2.382 153 S HA -0.173 4.293 4.470 -0.008 0.000 0.228 153 S C 1.754 176.439 174.600 0.141 0.000 1.027 153 S CA 1.378 59.617 58.200 0.064 0.000 0.991 153 S CB -0.299 62.971 63.200 0.116 0.000 0.823 153 S HN 0.558 nan 8.310 nan 0.000 0.469 154 E N 0.732 121.014 120.200 0.137 0.000 2.047 154 E HA -0.080 4.265 4.350 -0.008 0.000 0.191 154 E C 2.426 179.090 176.600 0.107 0.000 0.987 154 E CA 0.897 57.381 56.400 0.139 0.000 0.799 154 E CB -0.421 29.324 29.700 0.076 0.000 0.752 154 E HN 0.559 nan 8.360 nan 0.000 0.449 155 G N 1.404 110.246 108.800 0.070 0.000 2.418 155 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.217 155 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.217 155 G C 1.589 176.505 174.900 0.027 0.000 1.158 155 G CA 0.488 45.619 45.100 0.051 0.000 0.771 155 G HN 0.078 nan 8.290 nan 0.000 0.545 156 L N -0.668 120.549 121.223 -0.011 0.000 2.093 156 L HA -0.047 4.288 4.340 -0.008 0.000 0.208 156 L C 2.616 179.432 176.870 -0.091 0.000 1.085 156 L CA 1.155 55.946 54.840 -0.081 0.000 0.755 156 L CB -0.587 41.384 42.059 -0.147 0.000 0.904 156 L HN 0.274 nan 8.230 nan 0.000 0.435 157 H N -0.531 118.538 119.070 -0.001 0.000 2.423 157 H HA -0.058 4.493 4.556 -0.008 0.000 0.297 157 H C 1.461 176.784 175.328 -0.009 0.000 1.075 157 H CA 0.657 56.702 56.048 -0.006 0.000 1.342 157 H CB 0.198 29.960 29.762 0.000 0.000 1.395 157 H HN 0.182 nan 8.280 nan 0.000 0.530 161 L N 1.534 122.734 121.223 -0.037 0.000 2.421 161 L HA 0.569 4.904 4.340 -0.008 0.000 0.263 161 L C 0.285 177.140 176.870 -0.025 0.000 1.122 161 L CA -0.814 53.983 54.840 -0.072 0.000 0.804 161 L CB 0.342 42.322 42.059 -0.131 0.000 1.150 161 L HN 0.255 nan 8.230 nan 0.000 0.457 162 D N 0.612 120.998 120.400 -0.023 0.000 2.368 162 D HA -0.013 4.622 4.640 -0.008 0.000 0.240 162 D C 0.919 177.236 176.300 0.027 0.000 1.169 162 D CA -0.001 54.007 54.000 0.014 0.000 0.906 162 D CB 0.564 41.373 40.800 0.014 0.000 1.187 162 D HN 0.390 nan 8.370 nan 0.000 0.435 163 N N 0.742 119.487 118.700 0.076 0.000 2.166 163 N HA -0.182 4.553 4.740 -0.008 0.000 0.186 163 N C 1.543 177.088 175.510 0.058 0.000 1.019 163 N CA 0.692 53.813 53.050 0.119 0.000 0.856 163 N CB -0.022 38.542 38.487 0.128 0.000 0.993 163 N HN 0.555 nan 8.380 nan 0.000 0.426 164 Q N 0.872 120.698 119.800 0.042 0.000 2.050 164 Q HA -0.090 4.246 4.340 -0.008 0.000 0.202 164 Q C 1.925 177.940 176.000 0.025 0.000 0.980 164 Q CA 1.611 57.436 55.803 0.037 0.000 0.840 164 Q CB -0.049 28.712 28.738 0.038 0.000 0.898 164 Q HN 0.310 nan 8.270 nan 0.000 0.424 165 A N 0.273 123.099 122.820 0.009 0.000 1.858 165 A HA -0.146 4.169 4.320 -0.008 0.000 0.216 165 A C 2.272 179.829 177.584 -0.045 0.000 1.190 165 A CA 1.652 53.683 52.037 -0.010 0.000 0.617 165 A CB -0.984 17.988 19.000 -0.048 0.000 0.827 165 A HN 0.306 nan 8.150 nan 0.000 0.443 166 V N -0.089 119.765 119.914 -0.100 0.000 2.252 166 V HA -0.282 3.833 4.120 -0.008 0.000 0.249 166 V C 2.883 178.932 176.094 -0.076 0.000 1.056 166 V CA 2.565 64.760 62.300 -0.175 0.000 1.022 166 V CB -1.016 30.531 31.823 -0.460 0.000 0.641 166 V HN 0.722 nan 8.190 nan 0.000 0.445 167 S N -0.324 115.361 115.700 -0.025 0.000 2.359 167 S HA -0.212 4.253 4.470 -0.008 0.000 0.223 167 S C 1.908 176.530 174.600 0.037 0.000 1.039 167 S CA 2.228 60.443 58.200 0.025 0.000 1.042 167 S CB -0.443 62.783 63.200 0.044 0.000 0.915 167 S HN 0.512 nan 8.310 nan 0.000 0.439 168 I N 1.105 121.697 120.570 0.037 0.000 2.226 168 I HA -0.162 4.003 4.170 -0.008 0.000 0.245 168 I C 2.349 178.501 176.117 0.057 0.000 1.100 168 I CA 1.073 62.404 61.300 0.053 0.000 1.374 168 I CB -0.500 37.539 38.000 0.064 0.000 1.057 168 I HN 0.320 nan 8.210 nan 0.000 0.413 169 L N 0.116 121.364 121.223 0.042 0.000 2.017 169 L HA -0.193 4.142 4.340 -0.008 0.000 0.208 169 L C 2.647 179.546 176.870 0.048 0.000 1.073 169 L CA 1.078 55.944 54.840 0.043 0.000 0.745 169 L CB -0.639 41.425 42.059 0.010 0.000 0.894 169 L HN 0.067 nan 8.230 nan 0.000 0.432 170 V N 0.097 120.045 119.914 0.057 0.000 2.407 170 V HA -0.309 3.806 4.120 -0.008 0.000 0.248 170 V C 2.755 178.934 176.094 0.143 0.000 1.055 170 V CA 1.792 64.163 62.300 0.118 0.000 1.049 170 V CB -0.844 31.056 31.823 0.128 0.000 0.662 170 V HN 0.492 nan 8.190 nan 0.000 0.455 171 A N -0.191 122.692 122.820 0.105 0.000 1.883 171 A HA -0.252 4.063 4.320 -0.008 0.000 0.217 171 A C 2.274 179.915 177.584 0.095 0.000 1.186 171 A CA 2.004 54.104 52.037 0.104 0.000 0.624 171 A CB -0.436 18.610 19.000 0.076 0.000 0.822 171 A HN 0.554 nan 8.150 nan 0.000 0.444 172 K N -0.420 120.022 120.400 0.070 0.000 2.211 172 K HA -0.018 4.297 4.320 -0.008 0.000 0.203 172 K C 1.792 178.407 176.600 0.024 0.000 1.050 172 K CA 1.155 57.471 56.287 0.050 0.000 0.945 172 K CB -0.256 32.274 32.500 0.050 0.000 0.732 172 K HN 0.340 nan 8.250 nan 0.000 0.451 173 V N 1.887 121.799 119.914 -0.003 0.000 2.358 173 V HA -0.218 3.897 4.120 -0.008 0.000 0.246 173 V C 1.946 178.047 176.094 0.011 0.000 1.047 173 V CA 1.704 63.938 62.300 -0.110 0.000 1.035 173 V CB -0.413 31.190 31.823 -0.367 0.000 0.658 173 V HN 0.324 nan 8.190 nan 0.000 0.452 174 E N -0.010 120.286 120.200 0.161 0.000 2.085 174 E HA -0.301 4.044 4.350 -0.008 0.000 0.194 174 E C 2.236 178.970 176.600 0.223 0.000 0.994 174 E CA 1.499 58.109 56.400 0.350 0.000 0.801 174 E CB -0.181 29.712 29.700 0.320 0.000 0.743 174 E HN 0.656 nan 8.360 nan 0.000 0.453 175 E N 0.534 120.809 120.200 0.125 0.000 2.160 175 E HA -0.196 4.149 4.350 -0.008 0.000 0.195 175 E C 1.987 178.612 176.600 0.042 0.000 0.991 175 E CA 0.720 57.165 56.400 0.075 0.000 0.810 175 E CB 0.033 29.762 29.700 0.048 0.000 0.742 175 E HN 0.270 nan 8.360 nan 0.000 0.466 176 I N -0.361 120.215 120.570 0.011 0.000 2.193 176 I HA -0.218 3.947 4.170 -0.008 0.000 0.240 176 I C 1.808 177.846 176.117 -0.131 0.000 1.084 176 I CA 0.831 62.068 61.300 -0.105 0.000 1.365 176 I CB -0.233 37.632 38.000 -0.225 0.000 1.064 176 I HN 0.087 nan 8.210 nan 0.000 0.410 177 F N 1.369 121.309 119.950 -0.017 0.000 2.234 177 F HA -0.140 4.383 4.527 -0.007 0.000 0.299 177 F C 2.443 178.263 175.800 0.034 0.000 1.087 177 F CA 1.331 59.349 58.000 0.029 0.000 1.340 177 F CB -0.374 38.703 39.000 0.130 0.000 1.031 177 F HN -0.096 nan 8.300 nan 0.000 0.500 178 K N -0.014 120.508 120.400 0.203 0.000 2.025 178 K HA -0.150 4.165 4.320 -0.008 0.000 0.207 178 K C 1.418 178.048 176.600 0.050 0.000 1.049 178 K CA 1.579 57.938 56.287 0.120 0.000 0.933 178 K CB -0.363 32.198 32.500 0.101 0.000 0.714 178 K HN 0.121 nan 8.250 nan 0.000 0.438 179 D N 0.342 120.750 120.400 0.014 0.000 2.351 179 D HA -0.111 4.524 4.640 -0.008 0.000 0.216 179 D C 1.851 178.109 176.300 -0.069 0.000 0.968 179 D CA 1.182 55.164 54.000 -0.030 0.000 0.899 179 D CB -0.014 40.758 40.800 -0.045 0.000 0.907 179 D HN 0.227 nan 8.370 nan 0.000 0.514 180 S N -0.860 114.801 115.700 -0.066 0.000 2.441 180 S HA 0.048 4.513 4.470 -0.008 0.000 0.224 180 S C 1.281 175.849 174.600 -0.053 0.000 1.043 180 S CA -0.251 57.884 58.200 -0.107 0.000 0.948 180 S CB -0.257 62.868 63.200 -0.125 0.000 0.810 180 S HN -0.035 nan 8.310 nan 0.000 0.504 181 V N 0.000 119.921 119.914 0.011 0.000 2.409 181 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 181 V CA 0.000 62.314 62.300 0.023 0.000 1.235 181 V CB 0.000 31.854 31.823 0.052 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556