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 2p1a_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXFVQSALHQ LKVAVDTSIQ XLDQYTEIDL KIAPIQSKRS LFEXYAHLSL DATA SEQUENCE ICHADLLILN GSTEKELHTF YKEQTPETIA QXQKTXIQGY DLLSKTFLSY DATA SEQUENCE SNEQLAEXKT AYWGISYSRF EWLLEIVAHF YHHRGQIHIL LCE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.903 174.900 0.006 0.000 0.946 0 G CA 0.000 45.139 45.100 0.064 0.000 0.502 3 V N 1.093 121.255 119.914 0.413 0.000 2.358 3 V HA -0.252 3.868 4.120 0.000 0.000 0.246 3 V C 2.132 178.379 176.094 0.255 0.000 1.047 3 V CA 2.418 64.976 62.300 0.429 0.000 1.035 3 V CB -0.621 31.438 31.823 0.395 0.000 0.658 3 V HN 0.386 nan 8.190 nan 0.000 0.452 4 Q N -0.195 119.710 119.800 0.174 0.000 2.124 4 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 4 Q C 2.526 178.613 176.000 0.145 0.000 0.977 4 Q CA 1.862 57.742 55.803 0.129 0.000 0.850 4 Q CB -0.217 28.561 28.738 0.068 0.000 0.901 4 Q HN 0.635 nan 8.270 nan 0.000 0.429 5 S N 0.834 116.618 115.700 0.140 0.000 2.356 5 S HA -0.168 4.302 4.470 0.000 0.000 0.223 5 S C 2.075 176.789 174.600 0.190 0.000 1.032 5 S CA 1.102 59.394 58.200 0.153 0.000 1.005 5 S CB -0.285 62.998 63.200 0.140 0.000 0.867 5 S HN 0.508 nan 8.310 nan 0.000 0.449 6 A N 1.279 124.215 122.820 0.194 0.000 1.933 6 A HA 0.022 4.342 4.320 0.000 0.000 0.218 6 A C 2.109 179.742 177.584 0.082 0.000 1.175 6 A CA 1.114 53.216 52.037 0.108 0.000 0.628 6 A CB -0.685 18.329 19.000 0.024 0.000 0.814 6 A HN 0.451 nan 8.150 nan 0.000 0.444 7 L N -1.535 119.757 121.223 0.115 0.000 2.156 7 L HA -0.150 4.191 4.340 0.000 0.000 0.208 7 L C 2.648 179.660 176.870 0.236 0.000 1.095 7 L CA 1.329 56.261 54.840 0.153 0.000 0.770 7 L CB -0.608 41.526 42.059 0.125 0.000 0.914 7 L HN 0.609 nan 8.230 nan 0.000 0.439 8 H N 0.060 119.201 119.070 0.118 0.000 2.357 8 H HA -0.197 4.359 4.556 0.000 0.000 0.301 8 H C 2.238 177.600 175.328 0.057 0.000 1.082 8 H CA 1.809 57.904 56.048 0.079 0.000 1.342 8 H CB 0.397 30.194 29.762 0.058 0.000 1.389 8 H HN 0.260 nan 8.280 nan 0.000 0.511 9 Q N 0.768 120.602 119.800 0.057 0.000 2.077 9 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 9 Q C 2.458 178.476 176.000 0.031 0.000 0.989 9 Q CA 1.740 57.577 55.803 0.057 0.000 0.853 9 Q CB -0.499 28.312 28.738 0.122 0.000 0.907 9 Q HN 0.439 nan 8.270 nan 0.000 0.418 10 L N 0.364 121.583 121.223 -0.006 0.000 2.056 10 L HA -0.073 4.267 4.340 0.000 0.000 0.207 10 L C 2.161 178.844 176.870 -0.311 0.000 1.078 10 L CA 1.923 56.679 54.840 -0.140 0.000 0.749 10 L CB -0.566 41.476 42.059 -0.029 0.000 0.901 10 L HN 0.188 nan 8.230 nan 0.000 0.433 11 K N -1.091 119.128 120.400 -0.301 0.000 2.057 11 K HA -0.141 4.179 4.320 0.000 0.000 0.207 11 K C 1.910 178.230 176.600 -0.466 0.000 1.049 11 K CA 1.736 57.630 56.287 -0.655 0.000 0.931 11 K CB -0.083 32.040 32.500 -0.629 0.000 0.714 11 K HN 0.273 nan 8.250 nan 0.000 0.440 12 V N 1.218 120.900 119.914 -0.386 0.000 2.343 12 V HA -0.265 3.855 4.120 0.000 0.000 0.247 12 V C 2.406 178.401 176.094 -0.165 0.000 1.051 12 V CA 1.980 64.125 62.300 -0.258 0.000 1.036 12 V CB -0.707 30.972 31.823 -0.239 0.000 0.654 12 V HN 0.469 nan 8.190 nan 0.000 0.451 13 A N -0.200 122.490 122.820 -0.216 0.000 1.865 13 A HA -0.174 4.146 4.320 0.000 0.000 0.217 13 A C 2.413 179.864 177.584 -0.222 0.000 1.191 13 A CA 2.249 54.111 52.037 -0.293 0.000 0.623 13 A CB -0.767 17.778 19.000 -0.757 0.000 0.826 13 A HN 0.321 nan 8.150 nan 0.000 0.444 14 V N 0.625 120.254 119.914 -0.474 0.000 2.261 14 V HA -0.248 3.873 4.120 0.000 0.000 0.246 14 V C 2.225 178.253 176.094 -0.110 0.000 1.047 14 V CA 2.372 64.499 62.300 -0.288 0.000 1.015 14 V CB -0.885 30.697 31.823 -0.401 0.000 0.642 14 V HN 0.500 nan 8.190 nan 0.000 0.446 15 D N -0.107 120.185 120.400 -0.181 0.000 2.149 15 D HA -0.138 4.502 4.640 0.000 0.000 0.198 15 D C 2.261 178.542 176.300 -0.031 0.000 0.990 15 D CA 1.872 55.806 54.000 -0.111 0.000 0.839 15 D CB -0.338 40.378 40.800 -0.141 0.000 0.948 15 D HN 0.436 nan 8.370 nan 0.000 0.460 16 T N -0.302 114.250 114.554 -0.003 0.000 2.857 16 T HA -0.046 4.304 4.350 0.000 0.000 0.266 16 T C 2.148 176.915 174.700 0.111 0.000 1.048 16 T CA 0.943 63.077 62.100 0.056 0.000 1.139 16 T CB -0.122 68.794 68.868 0.079 0.000 0.874 16 T HN 0.017 nan 8.240 nan 0.000 0.455 17 S N 1.285 117.080 115.700 0.159 0.000 2.382 17 S HA 0.023 4.493 4.470 0.000 0.000 0.228 17 S C 2.019 176.705 174.600 0.143 0.000 1.027 17 S CA 0.795 59.141 58.200 0.242 0.000 0.991 17 S CB -0.391 63.025 63.200 0.361 0.000 0.823 17 S HN 0.417 nan 8.310 nan 0.000 0.469 18 I N 1.869 122.486 120.570 0.079 0.000 2.202 18 I HA -0.182 3.988 4.170 0.000 0.000 0.242 18 I C 1.812 177.929 176.117 0.000 0.000 1.091 18 I CA 0.766 62.079 61.300 0.021 0.000 1.368 18 I CB -0.449 37.554 38.000 0.004 0.000 1.058 18 I HN 0.476 nan 8.210 nan 0.000 0.410 22 D N 0.878 121.236 120.400 -0.069 0.000 2.269 22 D HA -0.083 4.557 4.640 0.000 0.000 0.208 22 D C 1.440 177.661 176.300 -0.132 0.000 0.963 22 D CA 0.914 54.870 54.000 -0.074 0.000 0.864 22 D CB 0.233 40.997 40.800 -0.059 0.000 0.936 22 D HN 0.335 nan 8.370 nan 0.000 0.505 23 Q N -0.231 119.412 119.800 -0.261 0.000 2.403 23 Q HA 0.049 4.389 4.340 0.000 0.000 0.203 23 Q C -0.259 175.310 176.000 -0.718 0.000 0.932 23 Q CA 0.225 55.733 55.803 -0.492 0.000 0.945 23 Q CB -0.007 28.346 28.738 -0.642 0.000 1.045 23 Q HN 0.393 nan 8.270 nan 0.000 0.511 24 Y N -1.099 119.183 120.300 -0.029 0.000 2.581 24 Y HA 0.457 5.007 4.550 0.000 0.000 0.345 24 Y C 0.398 176.294 175.900 -0.008 0.000 1.036 24 Y CA -1.152 56.942 58.100 -0.011 0.000 1.042 24 Y CB 1.285 39.742 38.460 -0.004 0.000 1.289 24 Y HN -0.308 nan 8.280 nan 0.000 0.471 25 T N -0.288 114.381 114.554 0.191 0.000 2.944 25 T HA 0.219 4.570 4.350 0.000 0.000 0.284 25 T C 0.783 175.569 174.700 0.143 0.000 1.010 25 T CA -0.841 61.330 62.100 0.118 0.000 1.025 25 T CB 1.376 70.287 68.868 0.072 0.000 1.079 25 T HN 0.671 nan 8.240 nan 0.000 0.516 26 E N 0.251 120.526 120.200 0.126 0.000 2.077 26 E HA -0.121 4.229 4.350 0.000 0.000 0.193 26 E C 1.963 178.561 176.600 -0.003 0.000 0.989 26 E CA 0.849 57.336 56.400 0.145 0.000 0.800 26 E CB -0.072 29.683 29.700 0.092 0.000 0.746 26 E HN 0.441 nan 8.360 nan 0.000 0.452 27 I N 2.016 122.575 120.570 -0.019 0.000 2.179 27 I HA -0.244 3.927 4.170 0.000 0.000 0.242 27 I C 1.746 177.863 176.117 -0.001 0.000 1.088 27 I CA 1.447 62.723 61.300 -0.041 0.000 1.357 27 I CB -1.072 36.914 38.000 -0.024 0.000 1.051 27 I HN 0.084 nan 8.210 nan 0.000 0.409 28 D N 0.957 121.386 120.400 0.048 0.000 2.123 28 D HA -0.179 4.462 4.640 0.000 0.000 0.196 28 D C 2.383 178.717 176.300 0.057 0.000 0.992 28 D CA 1.146 55.190 54.000 0.072 0.000 0.833 28 D CB -0.431 40.454 40.800 0.143 0.000 0.954 28 D HN 0.309 nan 8.370 nan 0.000 0.455 29 L N 0.147 121.422 121.223 0.087 0.000 2.156 29 L HA -0.079 4.261 4.340 0.000 0.000 0.208 29 L C 2.295 179.237 176.870 0.120 0.000 1.095 29 L CA 0.930 55.832 54.840 0.103 0.000 0.770 29 L CB -0.198 42.002 42.059 0.235 0.000 0.914 29 L HN -0.042 nan 8.230 nan 0.000 0.439 30 K N -0.159 120.270 120.400 0.048 0.000 2.097 30 K HA -0.116 4.205 4.320 0.000 0.000 0.205 30 K C 1.977 178.562 176.600 -0.025 0.000 1.050 30 K CA 0.950 57.210 56.287 -0.044 0.000 0.938 30 K CB 0.084 32.450 32.500 -0.223 0.000 0.718 30 K HN 0.133 nan 8.250 nan 0.000 0.442 31 I N 1.390 121.950 120.570 -0.017 0.000 2.162 31 I HA -0.065 4.105 4.170 0.000 0.000 0.238 31 I C 1.259 177.371 176.117 -0.009 0.000 1.076 31 I CA 0.468 61.759 61.300 -0.014 0.000 1.353 31 I CB -1.494 36.501 38.000 -0.008 0.000 1.063 31 I HN -0.067 nan 8.210 nan 0.000 0.408 32 A N 3.273 126.089 122.820 -0.006 0.000 2.511 32 A HA 0.318 4.638 4.320 0.000 0.000 0.242 32 A C -2.200 175.369 177.584 -0.026 0.000 1.069 32 A CA -0.679 51.348 52.037 -0.017 0.000 0.763 32 A CB -0.895 18.089 19.000 -0.026 0.000 1.001 32 A HN 0.121 nan 8.150 nan 0.000 0.498 33 P HA 0.179 nan 4.420 nan 0.000 0.277 33 P C 0.958 178.248 177.300 -0.017 0.000 1.240 33 P CA -0.616 62.470 63.100 -0.025 0.000 0.798 33 P CB 0.470 32.152 31.700 -0.030 0.000 0.979 34 I N 0.449 121.011 120.570 -0.013 0.000 2.076 34 I HA -0.199 3.971 4.170 0.000 0.000 0.237 34 I C 1.636 177.745 176.117 -0.012 0.000 1.059 34 I CA 2.004 63.298 61.300 -0.010 0.000 1.317 34 I CB -2.037 35.959 38.000 -0.007 0.000 1.037 34 I HN 0.378 nan 8.210 nan 0.000 0.398 35 Q N 1.531 121.323 119.800 -0.012 0.000 2.503 35 Q HA 0.556 4.896 4.340 0.000 0.000 0.227 35 Q C -0.049 175.941 176.000 -0.015 0.000 1.109 35 Q CA -0.076 55.720 55.803 -0.012 0.000 0.922 35 Q CB 0.713 29.445 28.738 -0.010 0.000 1.249 35 Q HN 0.417 nan 8.270 nan 0.000 0.530 36 S N -0.317 115.373 115.700 -0.017 0.000 2.578 36 S HA 0.656 5.126 4.470 0.000 0.000 0.272 36 S C 0.671 175.259 174.600 -0.020 0.000 1.145 36 S CA 0.496 58.684 58.200 -0.020 0.000 0.835 36 S CB 0.965 64.150 63.200 -0.025 0.000 1.104 36 S HN 1.018 nan 8.310 nan 0.000 0.458 37 K N 1.487 121.873 120.400 -0.022 0.000 2.262 37 K HA 0.401 4.721 4.320 0.000 0.000 0.200 37 K C 0.929 177.513 176.600 -0.026 0.000 1.049 37 K CA 0.758 57.032 56.287 -0.022 0.000 0.979 37 K CB -0.221 32.266 32.500 -0.022 0.000 0.773 37 K HN 0.666 nan 8.250 nan 0.000 0.474 38 R N 0.329 120.809 120.500 -0.033 0.000 2.787 38 R HA 0.502 4.842 4.340 0.000 0.000 0.271 38 R C -0.505 175.777 176.300 -0.029 0.000 0.993 38 R CA -0.199 55.878 56.100 -0.038 0.000 0.993 38 R CB 1.983 32.246 30.300 -0.061 0.000 1.155 38 R HN 0.381 nan 8.270 nan 0.000 0.486 39 S N 0.995 116.686 115.700 -0.014 0.000 2.532 39 S HA 0.264 4.734 4.470 0.000 0.000 0.301 39 S C 0.599 175.207 174.600 0.015 0.000 1.083 39 S CA -0.780 57.428 58.200 0.013 0.000 1.025 39 S CB 1.441 64.674 63.200 0.055 0.000 1.056 39 S HN 0.392 nan 8.310 nan 0.000 0.494 40 L N 1.075 122.307 121.223 0.014 0.000 2.127 40 L HA 0.069 4.409 4.340 0.000 0.000 0.211 40 L C 1.926 178.876 176.870 0.133 0.000 1.089 40 L CA 1.521 56.365 54.840 0.007 0.000 0.757 40 L CB -1.329 40.710 42.059 -0.032 0.000 0.899 40 L HN 0.875 nan 8.230 nan 0.000 0.434 41 F N 0.392 120.357 119.950 0.025 0.000 2.075 41 F HA -0.152 4.375 4.527 0.000 0.000 0.297 41 F C 1.929 177.757 175.800 0.047 0.000 1.113 41 F CA 1.234 59.264 58.000 0.050 0.000 1.218 41 F CB -0.292 38.715 39.000 0.012 0.000 0.984 41 F HN 0.006 nan 8.300 nan 0.000 0.472 45 A N 0.090 122.842 122.820 -0.112 0.000 1.877 45 A HA -0.235 4.085 4.320 0.000 0.000 0.216 45 A C 1.978 179.546 177.584 -0.027 0.000 1.186 45 A CA 2.265 54.209 52.037 -0.154 0.000 0.620 45 A CB -0.932 17.942 19.000 -0.211 0.000 0.822 45 A HN 0.642 nan 8.150 nan 0.000 0.443 46 H N -0.706 118.313 119.070 -0.085 0.000 2.389 46 H HA -0.092 4.464 4.556 0.000 0.000 0.299 46 H C 2.021 177.338 175.328 -0.018 0.000 1.081 46 H CA 1.806 57.839 56.048 -0.024 0.000 1.345 46 H CB -0.148 29.509 29.762 -0.176 0.000 1.393 46 H HN 0.349 nan 8.280 nan 0.000 0.520 47 L N 1.322 122.551 121.223 0.011 0.000 2.042 47 L HA -0.179 4.161 4.340 0.000 0.000 0.210 47 L C 2.784 179.645 176.870 -0.014 0.000 1.076 47 L CA 2.140 56.913 54.840 -0.112 0.000 0.749 47 L CB -0.858 41.051 42.059 -0.248 0.000 0.893 47 L HN 0.348 nan 8.230 nan 0.000 0.432 48 S N -1.390 114.336 115.700 0.044 0.000 2.442 48 S HA -0.150 4.320 4.470 0.000 0.000 0.236 48 S C 1.828 176.508 174.600 0.132 0.000 1.007 48 S CA 1.328 59.592 58.200 0.108 0.000 0.965 48 S CB -0.754 62.475 63.200 0.048 0.000 0.773 48 S HN 0.515 nan 8.310 nan 0.000 0.504 49 L N 0.274 121.529 121.223 0.053 0.000 2.567 49 L HA 0.326 4.666 4.340 0.000 0.000 0.225 49 L C 2.025 178.975 176.870 0.133 0.000 1.119 49 L CA 0.016 54.884 54.840 0.048 0.000 0.871 49 L CB -0.350 41.531 42.059 -0.298 0.000 1.036 49 L HN 0.282 nan 8.230 nan 0.000 0.459 50 I N -0.386 120.262 120.570 0.131 0.000 2.127 50 I HA -0.389 3.781 4.170 0.000 0.000 0.241 50 I C 2.606 178.821 176.117 0.164 0.000 1.075 50 I CA 1.463 62.827 61.300 0.107 0.000 1.334 50 I CB -0.401 37.616 38.000 0.028 0.000 1.040 50 I HN 0.377 nan 8.210 nan 0.000 0.405 51 C N -0.050 119.361 119.300 0.184 0.000 2.413 51 C HA -0.230 4.230 4.460 0.000 0.000 0.276 51 C C 2.716 177.730 174.990 0.039 0.000 1.236 51 C CA 1.209 60.281 59.018 0.090 0.000 1.735 51 C CB -1.545 26.207 27.740 0.020 0.000 2.031 51 C HN 0.498 nan 8.230 nan 0.000 0.474 52 H N 0.544 119.674 119.070 0.100 0.000 2.293 52 H HA -0.049 4.507 4.556 0.000 0.000 0.300 52 H C 2.396 177.675 175.328 -0.081 0.000 1.082 52 H CA 2.075 58.145 56.048 0.036 0.000 1.308 52 H CB -0.319 29.550 29.762 0.178 0.000 1.375 52 H HN 0.470 nan 8.280 nan 0.000 0.495 53 A N 0.726 123.641 122.820 0.159 0.000 1.877 53 A HA -0.208 4.112 4.320 0.000 0.000 0.216 53 A C 1.792 179.448 177.584 0.120 0.000 1.186 53 A CA 2.130 54.195 52.037 0.046 0.000 0.620 53 A CB -0.396 18.662 19.000 0.096 0.000 0.822 53 A HN 0.350 nan 8.150 nan 0.000 0.443 54 D N -0.835 119.681 120.400 0.193 0.000 2.224 54 D HA -0.066 4.574 4.640 0.000 0.000 0.205 54 D C 1.756 178.092 176.300 0.059 0.000 0.965 54 D CA 0.733 54.861 54.000 0.212 0.000 0.852 54 D CB -0.220 40.788 40.800 0.346 0.000 0.947 54 D HN 0.325 nan 8.370 nan 0.000 0.494 55 L N 0.359 121.611 121.223 0.048 0.000 2.056 55 L HA -0.056 4.284 4.340 0.000 0.000 0.207 55 L C 2.001 178.832 176.870 -0.066 0.000 1.078 55 L CA 1.354 56.201 54.840 0.012 0.000 0.749 55 L CB -0.520 41.546 42.059 0.012 0.000 0.901 55 L HN 0.020 nan 8.230 nan 0.000 0.433 56 L N -0.989 120.179 121.223 -0.091 0.000 2.042 56 L HA -0.274 4.067 4.340 0.000 0.000 0.210 56 L C 2.524 179.336 176.870 -0.095 0.000 1.076 56 L CA 1.649 56.413 54.840 -0.125 0.000 0.749 56 L CB -0.535 41.389 42.059 -0.224 0.000 0.893 56 L HN 0.277 nan 8.230 nan 0.000 0.432 57 I N -0.524 120.005 120.570 -0.068 0.000 2.127 57 I HA -0.334 3.836 4.170 0.000 0.000 0.241 57 I C 2.513 178.392 176.117 -0.396 0.000 1.075 57 I CA 1.168 62.395 61.300 -0.122 0.000 1.334 57 I CB -0.303 37.669 38.000 -0.047 0.000 1.040 57 I HN 0.237 nan 8.210 nan 0.000 0.405 58 L N 1.076 121.973 121.223 -0.542 0.000 2.079 58 L HA -0.182 4.158 4.340 0.000 0.000 0.210 58 L C 1.547 178.237 176.870 -0.299 0.000 1.081 58 L CA 1.962 56.428 54.840 -0.623 0.000 0.752 58 L CB -0.834 40.981 42.059 -0.406 0.000 0.896 58 L HN 0.242 nan 8.230 nan 0.000 0.433 59 N N 0.605 119.196 118.700 -0.182 0.000 2.375 59 N HA 0.179 4.919 4.740 0.000 0.000 0.220 59 N C 1.096 176.550 175.510 -0.093 0.000 1.170 59 N CA 0.809 53.794 53.050 -0.108 0.000 0.833 59 N CB -0.110 38.331 38.487 -0.075 0.000 1.069 59 N HN 0.530 nan 8.380 nan 0.000 0.479 60 G N -0.274 108.460 108.800 -0.110 0.000 2.143 60 G HA2 -0.286 3.675 3.960 0.000 0.000 0.248 60 G HA3 -0.286 3.675 3.960 0.000 0.000 0.248 60 G C 0.154 175.041 174.900 -0.022 0.000 0.991 60 G CA 0.156 45.218 45.100 -0.064 0.000 0.689 60 G HN 0.335 nan 8.290 nan 0.000 0.522 61 S N 0.705 116.397 115.700 -0.013 0.000 2.572 61 S HA 0.519 4.989 4.470 0.000 0.000 0.279 61 S C 1.157 175.806 174.600 0.081 0.000 1.341 61 S CA 0.431 58.640 58.200 0.015 0.000 1.043 61 S CB 0.924 64.121 63.200 -0.006 0.000 0.887 61 S HN 1.152 nan 8.310 nan 0.000 0.516 62 T N -0.432 114.128 114.554 0.009 0.000 2.816 62 T HA 0.265 4.615 4.350 0.000 0.000 0.282 62 T C 1.129 175.642 174.700 -0.312 0.000 0.993 62 T CA -0.598 61.466 62.100 -0.060 0.000 0.994 62 T CB 0.614 69.448 68.868 -0.056 0.000 1.025 62 T HN 0.700 nan 8.240 nan 0.000 0.529 63 E N 0.344 120.174 120.200 -0.617 0.000 2.077 63 E HA -0.200 4.150 4.350 0.000 0.000 0.193 63 E C 2.094 178.504 176.600 -0.317 0.000 0.989 63 E CA 1.243 57.060 56.400 -0.971 0.000 0.800 63 E CB -0.097 29.240 29.700 -0.605 0.000 0.746 63 E HN 0.756 nan 8.360 nan 0.000 0.452 64 K N 0.348 120.658 120.400 -0.150 0.000 2.057 64 K HA -0.183 4.137 4.320 0.000 0.000 0.207 64 K C 2.142 178.777 176.600 0.059 0.000 1.049 64 K CA 1.335 57.612 56.287 -0.017 0.000 0.931 64 K CB 0.063 32.549 32.500 -0.023 0.000 0.714 64 K HN 0.074 nan 8.250 nan 0.000 0.440 65 E N 0.634 120.842 120.200 0.014 0.000 2.049 65 E HA -0.226 4.124 4.350 0.000 0.000 0.198 65 E C 1.984 178.657 176.600 0.123 0.000 1.007 65 E CA 1.098 57.526 56.400 0.046 0.000 0.809 65 E CB -0.110 29.587 29.700 -0.005 0.000 0.749 65 E HN 0.293 nan 8.360 nan 0.000 0.450 66 L N 0.137 121.436 121.223 0.127 0.000 2.093 66 L HA -0.189 4.151 4.340 0.000 0.000 0.208 66 L C 2.455 179.557 176.870 0.387 0.000 1.085 66 L CA 1.603 56.617 54.840 0.289 0.000 0.755 66 L CB -1.259 41.036 42.059 0.393 0.000 0.904 66 L HN 0.289 nan 8.230 nan 0.000 0.435 67 H N -0.012 119.174 119.070 0.192 0.000 2.293 67 H HA -0.155 4.401 4.556 0.000 0.000 0.300 67 H C 2.136 177.571 175.328 0.178 0.000 1.082 67 H CA 2.525 58.681 56.048 0.180 0.000 1.308 67 H CB 0.164 29.976 29.762 0.085 0.000 1.375 67 H HN 0.148 nan 8.280 nan 0.000 0.495 68 T N 0.493 115.191 114.554 0.239 0.000 2.720 68 T HA -0.180 4.170 4.350 0.000 0.000 0.268 68 T C 1.681 176.456 174.700 0.125 0.000 1.037 68 T CA 1.319 63.514 62.100 0.159 0.000 1.144 68 T CB -0.599 68.361 68.868 0.153 0.000 0.864 68 T HN 0.270 nan 8.240 nan 0.000 0.444 69 F N 1.134 121.081 119.950 -0.004 0.000 2.046 69 F HA -0.129 4.398 4.527 0.000 0.000 0.297 69 F C 2.033 177.768 175.800 -0.107 0.000 1.123 69 F CA 1.073 59.019 58.000 -0.089 0.000 1.199 69 F CB -0.735 38.175 39.000 -0.149 0.000 0.972 69 F HN 0.127 nan 8.300 nan 0.000 0.474 70 Y N 0.472 120.714 120.300 -0.097 0.000 2.274 70 Y HA -0.179 4.371 4.550 0.000 0.000 0.290 70 Y C 2.594 178.378 175.900 -0.194 0.000 1.145 70 Y CA 1.917 59.892 58.100 -0.209 0.000 1.203 70 Y CB -0.699 37.721 38.460 -0.068 0.000 0.984 70 Y HN 0.098 nan 8.280 nan 0.000 0.533 71 K N 0.353 120.731 120.400 -0.036 0.000 2.001 71 K HA -0.170 4.150 4.320 0.000 0.000 0.208 71 K C 1.579 178.144 176.600 -0.058 0.000 1.048 71 K CA 1.927 58.164 56.287 -0.082 0.000 0.932 71 K CB -0.009 32.401 32.500 -0.151 0.000 0.715 71 K HN 0.352 nan 8.250 nan 0.000 0.437 72 E N -0.661 119.500 120.200 -0.065 0.000 2.251 72 E HA -0.025 4.325 4.350 0.000 0.000 0.194 72 E C 1.360 177.893 176.600 -0.112 0.000 0.964 72 E CA 0.215 56.580 56.400 -0.058 0.000 0.868 72 E CB 0.481 30.172 29.700 -0.017 0.000 0.828 72 E HN 0.215 nan 8.360 nan 0.000 0.481 73 Q N 0.675 120.336 119.800 -0.232 0.000 2.280 73 Q HA 0.119 4.459 4.340 0.000 0.000 0.202 73 Q C -0.062 175.707 176.000 -0.386 0.000 0.903 73 Q CA 0.276 55.873 55.803 -0.343 0.000 0.948 73 Q CB 0.572 28.993 28.738 -0.528 0.000 1.058 73 Q HN 0.030 nan 8.270 nan 0.000 0.493 74 T N 3.828 118.225 114.554 -0.262 0.000 2.870 74 T HA 0.205 4.555 4.350 0.000 0.000 0.300 74 T C -2.216 172.415 174.700 -0.115 0.000 0.989 74 T CA -0.813 61.177 62.100 -0.184 0.000 1.139 74 T CB 0.642 69.466 68.868 -0.075 0.000 0.920 74 T HN 0.061 nan 8.240 nan 0.000 0.537 75 P HA 0.166 nan 4.420 nan 0.000 0.269 75 P C 0.308 177.614 177.300 0.009 0.000 1.209 75 P CA -0.114 62.945 63.100 -0.069 0.000 0.776 75 P CB 0.592 32.236 31.700 -0.093 0.000 0.876 76 E N -0.447 119.802 120.200 0.081 0.000 2.498 76 E HA 0.078 4.428 4.350 0.000 0.000 0.203 76 E C 0.166 176.954 176.600 0.314 0.000 1.013 76 E CA 0.154 56.688 56.400 0.223 0.000 0.927 76 E CB 0.427 30.198 29.700 0.119 0.000 1.012 76 E HN 0.577 nan 8.360 nan 0.000 0.482 77 T N -3.546 111.121 114.554 0.187 0.000 2.883 77 T HA 0.392 4.742 4.350 0.000 0.000 0.301 77 T C 0.879 175.614 174.700 0.058 0.000 1.158 77 T CA -0.767 61.437 62.100 0.174 0.000 1.007 77 T CB 1.098 70.021 68.868 0.092 0.000 1.186 77 T HN -0.125 nan 8.240 nan 0.000 0.499 78 I N 1.140 121.748 120.570 0.063 0.000 2.179 78 I HA -0.092 4.078 4.170 0.000 0.000 0.242 78 I C 3.052 179.151 176.117 -0.031 0.000 1.088 78 I CA 1.683 62.966 61.300 -0.029 0.000 1.357 78 I CB -0.737 37.258 38.000 -0.008 0.000 1.051 78 I HN 0.908 nan 8.210 nan 0.000 0.409 79 A N 0.040 122.860 122.820 -0.001 0.000 1.892 79 A HA -0.178 4.142 4.320 0.000 0.000 0.218 79 A C 1.709 179.293 177.584 -0.001 0.000 1.188 79 A CA 1.322 53.359 52.037 -0.000 0.000 0.631 79 A CB -0.454 18.551 19.000 0.009 0.000 0.822 79 A HN 0.354 nan 8.150 nan 0.000 0.447 83 K N 1.096 121.515 120.400 0.032 0.000 2.057 83 K HA 0.006 4.326 4.320 0.000 0.000 0.207 83 K C 0.758 177.410 176.600 0.086 0.000 1.049 83 K CA 1.413 57.729 56.287 0.048 0.000 0.931 83 K CB -0.090 32.432 32.500 0.037 0.000 0.714 83 K HN 0.156 nan 8.250 nan 0.000 0.440 87 Q N 1.494 121.365 119.800 0.118 0.000 2.050 87 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 87 Q C 2.078 178.048 176.000 -0.050 0.000 0.980 87 Q CA 2.250 58.119 55.803 0.110 0.000 0.840 87 Q CB -0.148 28.737 28.738 0.245 0.000 0.898 87 Q HN 0.637 nan 8.270 nan 0.000 0.424 88 G N -0.026 108.642 108.800 -0.220 0.000 2.418 88 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 88 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 88 G C 1.196 175.960 174.900 -0.226 0.000 1.158 88 G CA 0.893 45.624 45.100 -0.616 0.000 0.771 88 G HN 0.387 nan 8.290 nan 0.000 0.545 89 Y N 1.651 121.857 120.300 -0.156 0.000 2.145 89 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 89 Y C 2.455 178.306 175.900 -0.082 0.000 1.145 89 Y CA 2.094 60.124 58.100 -0.116 0.000 1.148 89 Y CB -0.432 37.962 38.460 -0.110 0.000 0.981 89 Y HN 0.311 nan 8.280 nan 0.000 0.507 90 D N -0.049 120.325 120.400 -0.042 0.000 2.116 90 D HA -0.226 4.414 4.640 0.000 0.000 0.193 90 D C 2.066 178.263 176.300 -0.171 0.000 0.998 90 D CA 1.632 55.578 54.000 -0.091 0.000 0.836 90 D CB -0.451 40.364 40.800 0.025 0.000 0.951 90 D HN 0.376 nan 8.370 nan 0.000 0.449 91 L N -0.250 120.883 121.223 -0.150 0.000 2.141 91 L HA 0.031 4.371 4.340 0.000 0.000 0.209 91 L C 2.072 178.854 176.870 -0.146 0.000 1.094 91 L CA 1.140 55.900 54.840 -0.133 0.000 0.763 91 L CB -0.678 41.311 42.059 -0.116 0.000 0.908 91 L HN 0.173 nan 8.230 nan 0.000 0.437 92 L N -1.320 119.797 121.223 -0.176 0.000 2.027 92 L HA -0.133 4.207 4.340 0.000 0.000 0.206 92 L C 2.728 179.546 176.870 -0.087 0.000 1.074 92 L CA 2.014 56.806 54.840 -0.081 0.000 0.745 92 L CB -0.887 41.105 42.059 -0.111 0.000 0.898 92 L HN 0.439 nan 8.230 nan 0.000 0.433 93 S N -0.740 114.757 115.700 -0.338 0.000 2.348 93 S HA -0.243 4.227 4.470 0.000 0.000 0.221 93 S C 2.104 176.613 174.600 -0.152 0.000 1.033 93 S CA 1.640 59.653 58.200 -0.312 0.000 1.010 93 S CB -0.214 62.664 63.200 -0.536 0.000 0.891 93 S HN 0.483 nan 8.310 nan 0.000 0.442 94 K N -0.072 120.230 120.400 -0.164 0.000 2.097 94 K HA -0.058 4.262 4.320 0.000 0.000 0.206 94 K C 2.279 178.760 176.600 -0.198 0.000 1.049 94 K CA 1.708 57.913 56.287 -0.137 0.000 0.933 94 K CB -0.462 31.971 32.500 -0.111 0.000 0.717 94 K HN 0.403 nan 8.250 nan 0.000 0.442 95 T N 0.805 115.218 114.554 -0.236 0.000 2.639 95 T HA -0.101 4.249 4.350 0.000 0.000 0.261 95 T C 1.560 175.782 174.700 -0.798 0.000 1.053 95 T CA 1.312 63.130 62.100 -0.470 0.000 1.158 95 T CB -0.354 68.296 68.868 -0.364 0.000 0.863 95 T HN 0.084 nan 8.240 nan 0.000 0.413 96 F N 1.004 120.702 119.950 -0.420 0.000 2.269 96 F HA 0.111 4.638 4.527 0.000 0.000 0.301 96 F C 1.940 177.659 175.800 -0.134 0.000 1.082 96 F CA 0.667 58.523 58.000 -0.240 0.000 1.360 96 F CB -0.474 38.538 39.000 0.019 0.000 1.041 96 F HN 0.079 nan 8.300 nan 0.000 0.512 97 L N -0.657 120.556 121.223 -0.018 0.000 2.552 97 L HA -0.074 4.266 4.340 0.000 0.000 0.227 97 L C 2.153 178.989 176.870 -0.056 0.000 1.146 97 L CA 0.923 55.763 54.840 0.000 0.000 0.858 97 L CB -0.534 41.522 42.059 -0.005 0.000 0.969 97 L HN 0.169 nan 8.230 nan 0.000 0.451 98 S N -2.160 113.425 115.700 -0.191 0.000 2.535 98 S HA 0.062 4.532 4.470 0.000 0.000 0.214 98 S C 0.406 174.967 174.600 -0.065 0.000 0.980 98 S CA -0.391 57.714 58.200 -0.159 0.000 0.907 98 S CB -0.072 62.988 63.200 -0.233 0.000 0.790 98 S HN 0.133 nan 8.310 nan 0.000 0.510 99 Y N 3.728 124.009 120.300 -0.032 0.000 2.304 99 Y HA 0.544 5.094 4.550 0.000 0.000 0.328 99 Y C 1.185 177.096 175.900 0.018 0.000 1.123 99 Y CA -1.698 56.383 58.100 -0.031 0.000 1.218 99 Y CB 0.806 39.228 38.460 -0.062 0.000 1.207 99 Y HN 0.288 nan 8.280 nan 0.000 0.495 100 S N 1.328 117.139 115.700 0.186 0.000 2.655 100 S HA 0.168 4.638 4.470 0.000 0.000 0.265 100 S C 0.929 175.585 174.600 0.095 0.000 1.240 100 S CA -0.745 57.520 58.200 0.107 0.000 0.986 100 S CB 0.709 63.947 63.200 0.064 0.000 0.985 100 S HN 0.648 nan 8.310 nan 0.000 0.562 101 N N 1.237 119.975 118.700 0.064 0.000 2.205 101 N HA -0.103 4.637 4.740 0.000 0.000 0.186 101 N C 1.549 177.068 175.510 0.014 0.000 1.015 101 N CA 1.144 54.217 53.050 0.038 0.000 0.862 101 N CB -0.493 38.006 38.487 0.020 0.000 0.986 101 N HN 0.630 nan 8.380 nan 0.000 0.429 102 E N 1.172 121.377 120.200 0.008 0.000 2.077 102 E HA -0.144 4.206 4.350 0.000 0.000 0.193 102 E C 1.879 178.455 176.600 -0.041 0.000 0.989 102 E CA 0.888 57.281 56.400 -0.011 0.000 0.800 102 E CB -0.130 29.565 29.700 -0.008 0.000 0.746 102 E HN 0.548 nan 8.360 nan 0.000 0.452 103 Q N 0.181 119.944 119.800 -0.062 0.000 2.079 103 Q HA -0.047 4.293 4.340 0.000 0.000 0.200 103 Q C 2.494 178.320 176.000 -0.289 0.000 0.974 103 Q CA 0.773 56.451 55.803 -0.208 0.000 0.840 103 Q CB -0.081 28.532 28.738 -0.208 0.000 0.898 103 Q HN 0.241 nan 8.270 nan 0.000 0.430 104 L N 0.091 121.262 121.223 -0.087 0.000 2.131 104 L HA -0.153 4.187 4.340 0.000 0.000 0.210 104 L C 2.316 179.245 176.870 0.099 0.000 1.092 104 L CA 0.933 55.824 54.840 0.085 0.000 0.759 104 L CB -0.424 41.766 42.059 0.218 0.000 0.903 104 L HN 0.193 nan 8.230 nan 0.000 0.435 105 A N -0.898 121.940 122.820 0.030 0.000 2.167 105 A HA -0.071 4.249 4.320 0.000 0.000 0.214 105 A C 1.223 178.820 177.584 0.022 0.000 1.151 105 A CA 0.196 52.251 52.037 0.030 0.000 0.735 105 A CB -0.249 18.751 19.000 0.001 0.000 0.802 105 A HN 0.321 nan 8.150 nan 0.000 0.467 109 T N 1.498 116.063 114.554 0.019 0.000 2.767 109 T HA 0.510 4.860 4.350 0.000 0.000 0.288 109 T C 0.345 174.947 174.700 -0.165 0.000 0.963 109 T CA -0.467 61.600 62.100 -0.055 0.000 1.019 109 T CB 1.267 70.085 68.868 -0.083 0.000 0.923 109 T HN 0.584 nan 8.240 nan 0.000 0.468 110 A N 2.564 125.191 122.820 -0.321 0.000 2.346 110 A HA 0.408 4.728 4.320 0.000 0.000 0.252 110 A C 1.185 178.422 177.584 -0.578 0.000 1.089 110 A CA -0.459 51.155 52.037 -0.705 0.000 0.797 110 A CB -0.104 17.957 19.000 -1.564 0.000 1.047 110 A HN 1.023 nan 8.150 nan 0.000 0.494 111 Y N -1.446 118.679 120.300 -0.292 0.000 2.256 111 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 111 Y C 1.552 177.489 175.900 0.062 0.000 1.155 111 Y CA 1.484 59.563 58.100 -0.036 0.000 1.203 111 Y CB -0.968 37.555 38.460 0.104 0.000 0.980 111 Y HN 0.752 nan 8.280 nan 0.000 0.530 112 W N 0.512 121.699 121.300 -0.187 0.000 3.292 112 W HA 0.557 5.217 4.660 0.000 0.000 0.263 112 W C 1.505 178.011 176.519 -0.022 0.000 1.318 112 W CA 0.209 57.525 57.345 -0.047 0.000 1.663 112 W CB -0.212 29.163 29.460 -0.142 0.000 1.114 112 W HN 0.369 nan 8.180 nan 0.000 0.706 113 G N 1.543 110.199 108.800 -0.239 0.000 2.279 113 G HA2 -0.325 3.635 3.960 0.000 0.000 0.223 113 G HA3 -0.325 3.635 3.960 0.000 0.000 0.223 113 G C 0.438 175.197 174.900 -0.236 0.000 1.015 113 G CA -0.038 44.969 45.100 -0.155 0.000 0.621 113 G HN 0.860 nan 8.290 nan 0.000 0.506 114 I N 0.420 120.759 120.570 -0.385 0.000 2.556 114 I HA 0.669 4.839 4.170 0.000 0.000 0.284 114 I C 0.155 176.017 176.117 -0.424 0.000 1.114 114 I CA 0.209 61.277 61.300 -0.388 0.000 1.418 114 I CB 1.474 39.255 38.000 -0.364 0.000 1.394 114 I HN 0.133 nan 8.210 nan 0.000 0.552 115 S N 5.288 120.752 115.700 -0.392 0.000 2.449 115 S HA 0.640 5.110 4.470 0.000 0.000 0.310 115 S C -1.079 173.336 174.600 -0.309 0.000 1.096 115 S CA -0.320 57.748 58.200 -0.219 0.000 1.095 115 S CB 0.491 63.624 63.200 -0.112 0.000 1.007 115 S HN 0.567 nan 8.310 nan 0.000 0.474 116 Y N 1.266 121.552 120.300 -0.023 0.000 2.605 116 Y HA 0.476 5.026 4.550 0.000 0.000 0.343 116 Y C 0.645 176.566 175.900 0.034 0.000 1.036 116 Y CA -1.191 56.802 58.100 -0.178 0.000 1.065 116 Y CB 1.505 39.514 38.460 -0.752 0.000 1.288 116 Y HN 0.718 nan 8.280 nan 0.000 0.481 117 S N 1.093 116.920 115.700 0.212 0.000 2.584 117 S HA 0.248 4.718 4.470 0.000 0.000 0.270 117 S C 1.053 175.851 174.600 0.330 0.000 1.346 117 S CA -0.557 57.768 58.200 0.209 0.000 1.018 117 S CB 0.941 64.239 63.200 0.162 0.000 0.899 117 S HN 0.765 nan 8.310 nan 0.000 0.542 118 R N -0.178 120.511 120.500 0.315 0.000 2.091 118 R HA -0.087 4.253 4.340 0.000 0.000 0.238 118 R C 1.982 178.647 176.300 0.609 0.000 1.136 118 R CA 1.663 58.024 56.100 0.435 0.000 0.959 118 R CB -0.661 29.667 30.300 0.046 0.000 0.856 118 R HN 0.764 nan 8.270 nan 0.000 0.437 119 F N 2.049 122.202 119.950 0.339 0.000 2.095 119 F HA -0.225 4.302 4.527 0.000 0.000 0.298 119 F C 2.351 178.192 175.800 0.069 0.000 1.104 119 F CA 1.821 59.966 58.000 0.242 0.000 1.232 119 F CB -0.230 38.848 39.000 0.129 0.000 0.987 119 F HN 0.016 nan 8.300 nan 0.000 0.475 120 E N -0.968 119.195 120.200 -0.061 0.000 2.110 120 E HA -0.261 4.089 4.350 0.000 0.000 0.193 120 E C 2.173 178.499 176.600 -0.457 0.000 0.988 120 E CA 1.575 57.758 56.400 -0.361 0.000 0.804 120 E CB -0.497 28.959 29.700 -0.406 0.000 0.745 120 E HN 0.589 nan 8.360 nan 0.000 0.458 121 W N 0.447 121.667 121.300 -0.133 0.000 2.335 121 W HA -0.224 4.436 4.660 0.000 0.000 0.311 121 W C 2.245 178.677 176.519 -0.145 0.000 1.213 121 W CA 0.693 58.021 57.345 -0.029 0.000 1.274 121 W CB -0.496 29.071 29.460 0.180 0.000 1.148 121 W HN 0.220 nan 8.180 nan 0.000 0.498 122 L N 0.327 121.480 121.223 -0.117 0.000 2.043 122 L HA -0.226 4.114 4.340 0.000 0.000 0.212 122 L C 2.057 178.711 176.870 -0.359 0.000 1.075 122 L CA 1.900 56.432 54.840 -0.513 0.000 0.752 122 L CB -1.007 40.381 42.059 -1.117 0.000 0.891 122 L HN 0.043 nan 8.230 nan 0.000 0.432 123 L N -0.847 120.106 121.223 -0.449 0.000 2.093 123 L HA -0.145 4.196 4.340 0.000 0.000 0.208 123 L C 2.614 179.379 176.870 -0.174 0.000 1.085 123 L CA 1.294 55.936 54.840 -0.329 0.000 0.755 123 L CB -0.813 41.004 42.059 -0.403 0.000 0.904 123 L HN 0.385 nan 8.230 nan 0.000 0.435 124 E N 1.265 121.348 120.200 -0.195 0.000 2.110 124 E HA -0.219 4.131 4.350 0.000 0.000 0.193 124 E C 2.165 178.864 176.600 0.165 0.000 0.988 124 E CA 1.376 57.733 56.400 -0.072 0.000 0.804 124 E CB -0.026 29.564 29.700 -0.183 0.000 0.745 124 E HN 0.524 nan 8.360 nan 0.000 0.458 125 I N 0.412 121.105 120.570 0.205 0.000 2.179 125 I HA -0.259 3.911 4.170 0.000 0.000 0.242 125 I C 2.597 178.857 176.117 0.238 0.000 1.088 125 I CA 0.748 62.209 61.300 0.268 0.000 1.357 125 I CB -0.415 37.691 38.000 0.177 0.000 1.051 125 I HN -0.033 nan 8.210 nan 0.000 0.409 126 V N 1.335 121.331 119.914 0.136 0.000 2.287 126 V HA -0.334 3.787 4.120 0.000 0.000 0.248 126 V C 2.794 179.086 176.094 0.330 0.000 1.053 126 V CA 2.163 64.583 62.300 0.199 0.000 1.027 126 V CB -1.062 30.834 31.823 0.123 0.000 0.646 126 V HN 0.513 nan 8.190 nan 0.000 0.447 127 A N -1.095 121.857 122.820 0.219 0.000 1.877 127 A HA -0.307 4.013 4.320 0.000 0.000 0.216 127 A C 2.137 179.891 177.584 0.283 0.000 1.186 127 A CA 2.255 54.414 52.037 0.203 0.000 0.620 127 A CB -0.982 18.058 19.000 0.066 0.000 0.822 127 A HN 0.757 nan 8.150 nan 0.000 0.443 128 H N -2.630 116.541 119.070 0.169 0.000 2.290 128 H HA -0.193 4.363 4.556 0.000 0.000 0.298 128 H C 1.942 177.396 175.328 0.210 0.000 1.087 128 H CA 1.785 57.927 56.048 0.156 0.000 1.291 128 H CB -0.199 29.703 29.762 0.233 0.000 1.369 128 H HN 0.488 nan 8.280 nan 0.000 0.492 129 F N 0.264 120.346 119.950 0.220 0.000 2.102 129 F HA -0.253 4.274 4.527 0.000 0.000 0.298 129 F C 1.862 177.676 175.800 0.023 0.000 1.105 129 F CA 1.459 59.496 58.000 0.061 0.000 1.239 129 F CB -0.544 38.418 39.000 -0.063 0.000 0.991 129 F HN 0.185 nan 8.300 nan 0.000 0.474 130 Y N -0.858 119.654 120.300 0.354 0.000 2.224 130 Y HA -0.243 4.307 4.550 0.000 0.000 0.289 130 Y C 2.624 178.585 175.900 0.102 0.000 1.146 130 Y CA 2.002 60.225 58.100 0.205 0.000 1.182 130 Y CB -1.093 37.460 38.460 0.154 0.000 0.983 130 Y HN 0.262 nan 8.280 nan 0.000 0.524 131 H N -0.981 118.179 119.070 0.151 0.000 2.267 131 H HA -0.189 4.367 4.556 0.000 0.000 0.297 131 H C 2.148 177.465 175.328 -0.019 0.000 1.080 131 H CA 2.482 58.536 56.048 0.011 0.000 1.278 131 H CB -0.345 29.355 29.762 -0.105 0.000 1.365 131 H HN 0.218 nan 8.280 nan 0.000 0.489 132 H N -0.078 118.975 119.070 -0.029 0.000 2.421 132 H HA -0.050 4.506 4.556 0.000 0.000 0.298 132 H C 2.465 177.627 175.328 -0.277 0.000 1.087 132 H CA 1.440 57.378 56.048 -0.184 0.000 1.330 132 H CB -0.203 29.525 29.762 -0.057 0.000 1.388 132 H HN 0.376 nan 8.280 nan 0.000 0.526 133 R N 0.430 120.837 120.500 -0.156 0.000 2.115 133 R HA -0.069 4.271 4.340 0.000 0.000 0.230 133 R C 2.485 178.745 176.300 -0.066 0.000 1.111 133 R CA 1.036 57.030 56.100 -0.177 0.000 0.976 133 R CB -0.253 29.948 30.300 -0.165 0.000 0.870 133 R HN 0.312 nan 8.270 nan 0.000 0.445 134 G N 0.149 108.920 108.800 -0.048 0.000 2.418 134 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 134 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 134 G C 1.164 176.025 174.900 -0.065 0.000 1.158 134 G CA 0.461 45.535 45.100 -0.043 0.000 0.771 134 G HN 0.386 nan 8.290 nan 0.000 0.545 135 Q N -0.154 119.544 119.800 -0.170 0.000 2.061 135 Q HA -0.050 4.290 4.340 0.000 0.000 0.204 135 Q C 2.618 178.542 176.000 -0.128 0.000 0.984 135 Q CA 1.182 56.891 55.803 -0.157 0.000 0.846 135 Q CB -0.244 28.382 28.738 -0.187 0.000 0.902 135 Q HN 0.517 nan 8.270 nan 0.000 0.421 136 I N 0.228 120.690 120.570 -0.179 0.000 2.163 136 I HA -0.331 3.839 4.170 0.000 0.000 0.243 136 I C 2.665 178.703 176.117 -0.133 0.000 1.085 136 I CA 1.314 62.462 61.300 -0.253 0.000 1.347 136 I CB -0.601 37.099 38.000 -0.500 0.000 1.044 136 I HN 0.395 nan 8.210 nan 0.000 0.408 137 H N 1.117 120.108 119.070 -0.131 0.000 2.289 137 H HA -0.250 4.306 4.556 0.000 0.000 0.296 137 H C 2.278 177.585 175.328 -0.035 0.000 1.091 137 H CA 2.384 58.403 56.048 -0.048 0.000 1.274 137 H CB -0.147 29.608 29.762 -0.010 0.000 1.364 137 H HN 0.251 nan 8.280 nan 0.000 0.490 138 I N 1.038 121.656 120.570 0.080 0.000 2.226 138 I HA -0.230 3.940 4.170 0.000 0.000 0.245 138 I C 2.495 178.577 176.117 -0.059 0.000 1.100 138 I CA 0.931 62.245 61.300 0.024 0.000 1.374 138 I CB -0.343 37.690 38.000 0.054 0.000 1.057 138 I HN 0.239 nan 8.210 nan 0.000 0.413 139 L N -0.526 120.653 121.223 -0.073 0.000 2.376 139 L HA -0.116 4.224 4.340 0.000 0.000 0.219 139 L C 2.134 178.946 176.870 -0.097 0.000 1.133 139 L CA 0.550 55.340 54.840 -0.083 0.000 0.816 139 L CB -0.515 41.487 42.059 -0.095 0.000 0.933 139 L HN 0.267 nan 8.230 nan 0.000 0.449 140 L N -0.799 120.352 121.223 -0.121 0.000 2.465 140 L HA -0.122 4.218 4.340 0.000 0.000 0.224 140 L C 1.356 178.188 176.870 -0.063 0.000 1.145 140 L CA 0.220 55.003 54.840 -0.096 0.000 0.834 140 L CB -0.343 41.675 42.059 -0.067 0.000 0.944 140 L HN 0.395 nan 8.230 nan 0.000 0.451 141 C N 0.617 119.864 119.300 -0.088 0.000 2.271 141 C HA 0.186 4.647 4.460 0.000 0.000 0.364 141 C C 0.614 175.585 174.990 -0.032 0.000 1.337 141 C CA -1.278 57.707 59.018 -0.056 0.000 1.753 141 C CB -2.165 25.533 27.740 -0.069 0.000 2.123 141 C HN 0.433 nan 8.230 nan 0.000 0.577 142 E N 0.000 120.183 120.200 -0.029 0.000 2.725 142 E HA 0.000 4.350 4.350 0.000 0.000 0.291 142 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 142 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440