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_B DATA FIRST_RESID 0 DATA SEQUENCE GXFVQSALHQ LKVAVDTSIQ XLDQYTEIDL KIAPIQSKRS LFEXYAHLSL DATA SEQUENCE ICHADLLILN GSTEKELHTF YKEQTPETIA QXQKTXIQGY DLLSKTFLSY DATA SEQUENCE SNEQLAEXKT AYWGISYSRF EWLLEIVAHF YHHRGQIHIL LCEHXKDPNI 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 0.000 174.957 174.900 0.095 0.000 0.946 0 G CA 0.000 45.193 45.100 0.155 0.000 0.502 3 V N 0.397 120.597 119.914 0.475 0.000 2.307 3 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 3 V C 2.237 178.468 176.094 0.229 0.000 1.045 3 V CA 2.568 65.112 62.300 0.408 0.000 1.024 3 V CB -0.870 31.191 31.823 0.396 0.000 0.651 3 V HN 0.368 nan 8.190 nan 0.000 0.449 4 Q N -0.750 119.151 119.800 0.169 0.000 2.135 4 Q HA -0.193 4.146 4.340 -0.000 0.000 0.204 4 Q C 2.575 178.648 176.000 0.123 0.000 0.981 4 Q CA 1.693 57.568 55.803 0.119 0.000 0.856 4 Q CB -0.630 28.146 28.738 0.064 0.000 0.902 4 Q HN 0.848 nan 8.270 nan 0.000 0.425 5 S N 0.521 116.287 115.700 0.109 0.000 2.356 5 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 5 S C 2.197 176.879 174.600 0.136 0.000 1.032 5 S CA 1.074 59.338 58.200 0.108 0.000 1.005 5 S CB -0.581 62.670 63.200 0.085 0.000 0.867 5 S HN 0.698 nan 8.310 nan 0.000 0.449 6 A N 1.344 124.240 122.820 0.128 0.000 1.902 6 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 6 A C 2.117 179.704 177.584 0.006 0.000 1.181 6 A CA 1.163 53.212 52.037 0.019 0.000 0.623 6 A CB -0.721 18.210 19.000 -0.117 0.000 0.818 6 A HN 0.451 nan 8.150 nan 0.000 0.443 7 L N -1.541 119.715 121.223 0.056 0.000 2.141 7 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 7 L C 2.669 179.653 176.870 0.190 0.000 1.094 7 L CA 1.404 56.320 54.840 0.126 0.000 0.763 7 L CB -0.627 41.514 42.059 0.135 0.000 0.908 7 L HN 0.601 nan 8.230 nan 0.000 0.437 8 H N -0.023 119.088 119.070 0.069 0.000 2.357 8 H HA -0.129 4.427 4.556 -0.000 0.000 0.301 8 H C 2.108 177.432 175.328 -0.006 0.000 1.082 8 H CA 1.252 57.314 56.048 0.023 0.000 1.342 8 H CB 0.425 30.198 29.762 0.018 0.000 1.389 8 H HN 0.330 nan 8.280 nan 0.000 0.511 9 Q N 0.521 120.336 119.800 0.025 0.000 2.124 9 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 9 Q C 2.579 178.600 176.000 0.034 0.000 0.977 9 Q CA 0.692 56.513 55.803 0.030 0.000 0.850 9 Q CB -0.480 28.291 28.738 0.055 0.000 0.901 9 Q HN 0.375 nan 8.270 nan 0.000 0.429 10 L N 1.273 122.468 121.223 -0.047 0.000 2.017 10 L HA -0.177 4.162 4.340 -0.000 0.000 0.208 10 L C 2.274 178.866 176.870 -0.463 0.000 1.073 10 L CA 1.887 56.597 54.840 -0.217 0.000 0.745 10 L CB -0.528 41.469 42.059 -0.104 0.000 0.894 10 L HN -0.002 nan 8.230 nan 0.000 0.432 11 K N -0.771 119.348 120.400 -0.468 0.000 2.103 11 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 11 K C 1.881 178.161 176.600 -0.534 0.000 1.048 11 K CA 1.886 57.719 56.287 -0.756 0.000 0.930 11 K CB -0.659 31.379 32.500 -0.770 0.000 0.716 11 K HN 0.264 nan 8.250 nan 0.000 0.444 12 V N 0.752 120.399 119.914 -0.445 0.000 2.343 12 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 12 V C 2.329 178.276 176.094 -0.246 0.000 1.051 12 V CA 2.009 64.128 62.300 -0.301 0.000 1.036 12 V CB -0.901 30.803 31.823 -0.198 0.000 0.654 12 V HN 0.488 nan 8.190 nan 0.000 0.451 13 A N -0.424 122.176 122.820 -0.367 0.000 1.902 13 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 13 A C 2.397 179.775 177.584 -0.343 0.000 1.181 13 A CA 2.046 53.772 52.037 -0.519 0.000 0.623 13 A CB -0.638 17.698 19.000 -1.106 0.000 0.818 13 A HN 0.327 nan 8.150 nan 0.000 0.443 14 V N 0.685 120.271 119.914 -0.546 0.000 2.237 14 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 14 V C 2.256 178.276 176.094 -0.124 0.000 1.046 14 V CA 2.393 64.510 62.300 -0.305 0.000 1.007 14 V CB -0.869 30.697 31.823 -0.429 0.000 0.638 14 V HN 0.507 nan 8.190 nan 0.000 0.445 15 D N 0.413 120.697 120.400 -0.193 0.000 2.104 15 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 15 D C 2.370 178.648 176.300 -0.037 0.000 0.994 15 D CA 2.170 56.103 54.000 -0.111 0.000 0.830 15 D CB -0.634 40.082 40.800 -0.141 0.000 0.959 15 D HN 0.644 nan 8.370 nan 0.000 0.452 16 T N -1.812 112.720 114.554 -0.037 0.000 2.821 16 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 16 T C 2.147 176.901 174.700 0.090 0.000 1.046 16 T CA 1.374 63.487 62.100 0.022 0.000 1.139 16 T CB -0.400 68.477 68.868 0.014 0.000 0.871 16 T HN -0.089 nan 8.240 nan 0.000 0.454 17 S N 1.318 117.088 115.700 0.118 0.000 2.399 17 S HA 0.122 4.592 4.470 -0.000 0.000 0.231 17 S C 1.940 176.700 174.600 0.268 0.000 1.022 17 S CA 0.945 59.282 58.200 0.228 0.000 0.983 17 S CB -0.466 62.885 63.200 0.252 0.000 0.803 17 S HN 0.495 nan 8.310 nan 0.000 0.480 18 I N 1.061 121.725 120.570 0.157 0.000 2.252 18 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 18 I C 1.455 177.615 176.117 0.072 0.000 1.102 18 I CA 0.823 62.184 61.300 0.103 0.000 1.385 18 I CB -0.203 37.829 38.000 0.054 0.000 1.064 18 I HN 0.315 nan 8.210 nan 0.000 0.414 22 D N 0.302 120.698 120.400 -0.008 0.000 2.264 22 D HA -0.072 4.567 4.640 -0.000 0.000 0.208 22 D C 1.287 177.532 176.300 -0.092 0.000 0.966 22 D CA 0.742 54.721 54.000 -0.035 0.000 0.864 22 D CB 0.194 40.979 40.800 -0.026 0.000 0.933 22 D HN 0.411 nan 8.370 nan 0.000 0.499 23 Q N -0.419 119.279 119.800 -0.169 0.000 2.482 23 Q HA 0.002 4.342 4.340 -0.000 0.000 0.209 23 Q C -0.163 175.365 176.000 -0.786 0.000 0.961 23 Q CA 0.437 55.966 55.803 -0.456 0.000 0.945 23 Q CB -0.040 28.354 28.738 -0.574 0.000 1.012 23 Q HN 0.421 nan 8.270 nan 0.000 0.515 24 Y N -0.848 119.428 120.300 -0.039 0.000 2.605 24 Y HA 0.432 4.982 4.550 -0.000 0.000 0.343 24 Y C 0.638 176.516 175.900 -0.037 0.000 1.036 24 Y CA -1.282 56.797 58.100 -0.035 0.000 1.065 24 Y CB 1.312 39.747 38.460 -0.042 0.000 1.288 24 Y HN -0.200 nan 8.280 nan 0.000 0.481 25 T N -3.453 111.188 114.554 0.145 0.000 2.949 25 T HA 0.271 4.621 4.350 -0.000 0.000 0.287 25 T C 0.848 175.611 174.700 0.106 0.000 1.034 25 T CA -0.670 61.480 62.100 0.083 0.000 1.018 25 T CB 1.787 70.683 68.868 0.047 0.000 1.135 25 T HN 0.848 nan 8.240 nan 0.000 0.532 26 E N -0.262 119.994 120.200 0.092 0.000 2.097 26 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 26 E C 1.578 178.179 176.600 0.001 0.000 1.000 26 E CA 1.390 57.852 56.400 0.103 0.000 0.804 26 E CB -0.261 29.462 29.700 0.039 0.000 0.740 26 E HN 0.651 nan 8.360 nan 0.000 0.454 27 I N 1.958 122.522 120.570 -0.010 0.000 2.202 27 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 27 I C 1.920 178.043 176.117 0.010 0.000 1.091 27 I CA 1.336 62.620 61.300 -0.026 0.000 1.368 27 I CB -0.460 37.528 38.000 -0.019 0.000 1.058 27 I HN 0.103 nan 8.210 nan 0.000 0.410 28 D N 0.384 120.818 120.400 0.056 0.000 2.133 28 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 28 D C 2.356 178.689 176.300 0.056 0.000 0.997 28 D CA 1.442 55.493 54.000 0.085 0.000 0.840 28 D CB -0.338 40.574 40.800 0.187 0.000 0.947 28 D HN 0.290 nan 8.370 nan 0.000 0.452 29 L N 0.293 121.561 121.223 0.075 0.000 2.072 29 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 29 L C 2.400 179.325 176.870 0.092 0.000 1.079 29 L CA 0.974 55.865 54.840 0.085 0.000 0.752 29 L CB -0.234 41.939 42.059 0.189 0.000 0.906 29 L HN -0.066 nan 8.230 nan 0.000 0.436 30 K N -0.039 120.385 120.400 0.040 0.000 2.057 30 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 30 K C 1.985 178.562 176.600 -0.038 0.000 1.050 30 K CA 1.120 57.379 56.287 -0.046 0.000 0.935 30 K CB -0.052 32.324 32.500 -0.208 0.000 0.715 30 K HN 0.075 nan 8.250 nan 0.000 0.439 31 I N 1.410 121.962 120.570 -0.031 0.000 2.617 31 I HA -0.054 4.116 4.170 -0.000 0.000 0.256 31 I C 0.561 176.665 176.117 -0.021 0.000 1.167 31 I CA 0.074 61.359 61.300 -0.026 0.000 1.469 31 I CB -0.557 37.431 38.000 -0.019 0.000 1.098 31 I HN -0.009 nan 8.210 nan 0.000 0.436 32 A N 2.204 125.014 122.820 -0.017 0.000 2.584 32 A HA 0.056 4.376 4.320 -0.000 0.000 0.239 32 A C -0.940 176.590 177.584 -0.089 0.000 1.043 32 A CA -0.526 51.493 52.037 -0.031 0.000 0.756 32 A CB -0.626 18.354 19.000 -0.033 0.000 0.963 32 A HN 0.207 nan 8.150 nan 0.000 0.511 33 P HA -0.187 nan 4.420 nan 0.000 0.214 33 P C 1.195 178.329 177.300 -0.277 0.000 1.163 33 P CA 1.540 64.551 63.100 -0.149 0.000 0.883 33 P CB -0.177 31.480 31.700 -0.072 0.000 0.788 34 I N -2.943 117.238 120.570 -0.647 0.000 4.823 34 I HA -0.483 3.687 4.170 -0.000 0.000 0.040 34 I C 1.907 177.829 176.117 -0.326 0.000 0.632 34 I CA 3.101 64.013 61.300 -0.646 0.000 0.503 34 I CB -2.527 35.300 38.000 -0.288 0.000 0.507 34 I HN 0.321 nan 8.210 nan 0.000 0.153 35 Q N -1.573 118.129 119.800 -0.163 0.000 7.842 35 Q HA -0.168 4.172 4.340 -0.000 0.000 0.365 35 Q C 0.760 176.729 176.000 -0.052 0.000 1.012 35 Q CA 1.653 57.414 55.803 -0.071 0.000 0.539 35 Q CB -2.018 26.703 28.738 -0.027 0.000 0.172 35 Q HN 0.945 nan 8.270 nan 0.000 0.896 36 S N 1.019 116.685 115.700 -0.057 0.000 2.580 36 S HA 0.503 4.972 4.470 -0.000 0.000 0.266 36 S C 1.871 176.454 174.600 -0.030 0.000 1.354 36 S CA 0.654 58.831 58.200 -0.037 0.000 1.008 36 S CB 1.299 64.477 63.200 -0.036 0.000 0.898 36 S HN 1.426 nan 8.310 nan 0.000 0.555 37 K N 1.148 121.538 120.400 -0.017 0.000 2.211 37 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 37 K C 0.836 177.438 176.600 0.003 0.000 1.047 37 K CA 1.612 57.895 56.287 -0.007 0.000 0.935 37 K CB -0.733 31.765 32.500 -0.002 0.000 0.728 37 K HN 0.784 nan 8.250 nan 0.000 0.452 38 R N -0.426 120.078 120.500 0.008 0.000 2.854 38 R HA 0.540 4.879 4.340 -0.000 0.000 0.271 38 R C -0.219 176.090 176.300 0.015 0.000 0.994 38 R CA -0.176 55.940 56.100 0.026 0.000 0.945 38 R CB 1.549 31.887 30.300 0.063 0.000 1.194 38 R HN 0.114 nan 8.270 nan 0.000 0.476 39 S N 1.116 116.835 115.700 0.032 0.000 2.614 39 S HA 0.151 4.621 4.470 -0.000 0.000 0.265 39 S C 1.283 175.917 174.600 0.057 0.000 1.303 39 S CA -0.887 57.334 58.200 0.034 0.000 1.000 39 S CB 0.616 63.852 63.200 0.059 0.000 0.935 39 S HN 0.664 nan 8.310 nan 0.000 0.551 40 L N -0.070 121.182 121.223 0.047 0.000 2.187 40 L HA -0.053 4.287 4.340 -0.000 0.000 0.213 40 L C 2.205 179.158 176.870 0.138 0.000 1.100 40 L CA 1.358 56.237 54.840 0.065 0.000 0.765 40 L CB -0.526 41.544 42.059 0.019 0.000 0.904 40 L HN 0.771 nan 8.230 nan 0.000 0.437 41 F N 0.793 120.747 119.950 0.006 0.000 2.075 41 F HA -0.125 4.402 4.527 0.000 0.000 0.297 41 F C 1.746 177.547 175.800 0.001 0.000 1.113 41 F CA 0.877 58.880 58.000 0.006 0.000 1.218 41 F CB -0.030 38.953 39.000 -0.029 0.000 0.984 41 F HN 0.022 nan 8.300 nan 0.000 0.472 45 A N 0.106 122.819 122.820 -0.179 0.000 1.908 45 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 45 A C 1.539 179.073 177.584 -0.083 0.000 1.181 45 A CA 2.434 54.334 52.037 -0.229 0.000 0.627 45 A CB -0.997 17.782 19.000 -0.369 0.000 0.818 45 A HN 0.727 nan 8.150 nan 0.000 0.445 46 H N -1.569 117.517 119.070 0.026 0.000 2.389 46 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 46 H C 1.993 177.339 175.328 0.030 0.000 1.081 46 H CA 1.114 57.225 56.048 0.106 0.000 1.345 46 H CB -0.049 29.764 29.762 0.085 0.000 1.393 46 H HN 0.405 nan 8.280 nan 0.000 0.520 47 L N 0.948 122.173 121.223 0.003 0.000 2.042 47 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 47 L C 2.446 179.236 176.870 -0.134 0.000 1.076 47 L CA 1.878 56.576 54.840 -0.237 0.000 0.749 47 L CB -0.543 41.237 42.059 -0.466 0.000 0.893 47 L HN 0.286 nan 8.230 nan 0.000 0.432 48 S N -1.456 114.251 115.700 0.012 0.000 2.447 48 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 48 S C 1.818 176.524 174.600 0.176 0.000 1.006 48 S CA 1.121 59.388 58.200 0.113 0.000 0.957 48 S CB -0.684 62.572 63.200 0.094 0.000 0.773 48 S HN 0.513 nan 8.310 nan 0.000 0.507 49 L N 0.367 121.694 121.223 0.173 0.000 2.567 49 L HA 0.301 4.641 4.340 -0.000 0.000 0.225 49 L C 2.062 179.083 176.870 0.251 0.000 1.119 49 L CA 0.077 55.060 54.840 0.239 0.000 0.871 49 L CB -0.378 41.777 42.059 0.161 0.000 1.036 49 L HN 0.303 nan 8.230 nan 0.000 0.459 50 I N -0.359 120.293 120.570 0.138 0.000 2.127 50 I HA -0.374 3.796 4.170 -0.000 0.000 0.241 50 I C 2.605 178.764 176.117 0.071 0.000 1.075 50 I CA 1.401 62.696 61.300 -0.008 0.000 1.334 50 I CB -0.389 37.485 38.000 -0.210 0.000 1.040 50 I HN 0.378 nan 8.210 nan 0.000 0.405 51 C N -0.097 119.289 119.300 0.144 0.000 2.413 51 C HA -0.216 4.244 4.460 -0.000 0.000 0.276 51 C C 2.711 177.733 174.990 0.053 0.000 1.236 51 C CA 1.103 60.166 59.018 0.075 0.000 1.735 51 C CB -1.523 26.244 27.740 0.045 0.000 2.031 51 C HN 0.496 nan 8.230 nan 0.000 0.474 52 H N 0.530 119.656 119.070 0.093 0.000 2.299 52 H HA -0.026 4.530 4.556 -0.000 0.000 0.302 52 H C 2.393 177.647 175.328 -0.124 0.000 1.078 52 H CA 1.996 58.060 56.048 0.026 0.000 1.323 52 H CB -0.290 29.571 29.762 0.165 0.000 1.381 52 H HN 0.457 nan 8.280 nan 0.000 0.498 53 A N 0.924 123.778 122.820 0.058 0.000 1.851 53 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 53 A C 1.836 179.511 177.584 0.151 0.000 1.195 53 A CA 2.140 54.159 52.037 -0.030 0.000 0.622 53 A CB -0.537 18.583 19.000 0.200 0.000 0.831 53 A HN 0.370 nan 8.150 nan 0.000 0.444 54 D N -0.637 119.910 120.400 0.244 0.000 2.218 54 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 54 D C 1.727 178.302 176.300 0.457 0.000 0.976 54 D CA 1.004 55.270 54.000 0.444 0.000 0.853 54 D CB -0.328 40.660 40.800 0.313 0.000 0.939 54 D HN 0.337 nan 8.370 nan 0.000 0.481 55 L N 0.371 121.746 121.223 0.254 0.000 2.056 55 L HA -0.086 4.253 4.340 -0.000 0.000 0.207 55 L C 1.945 178.873 176.870 0.097 0.000 1.078 55 L CA 1.224 56.184 54.840 0.201 0.000 0.749 55 L CB -0.398 41.725 42.059 0.107 0.000 0.901 55 L HN 0.002 nan 8.230 nan 0.000 0.433 56 L N -0.636 120.599 121.223 0.020 0.000 2.046 56 L HA -0.232 4.107 4.340 -0.000 0.000 0.208 56 L C 2.612 179.486 176.870 0.007 0.000 1.077 56 L CA 1.854 56.668 54.840 -0.042 0.000 0.747 56 L CB -0.965 40.980 42.059 -0.190 0.000 0.896 56 L HN 0.327 nan 8.230 nan 0.000 0.432 57 I N -0.401 120.215 120.570 0.077 0.000 2.163 57 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 57 I C 2.542 178.517 176.117 -0.237 0.000 1.085 57 I CA 1.002 62.311 61.300 0.015 0.000 1.347 57 I CB -0.286 37.791 38.000 0.129 0.000 1.044 57 I HN 0.213 nan 8.210 nan 0.000 0.408 58 L N 1.057 122.130 121.223 -0.251 0.000 2.079 58 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 58 L C 1.534 178.307 176.870 -0.162 0.000 1.081 58 L CA 1.949 56.596 54.840 -0.321 0.000 0.752 58 L CB -0.783 41.265 42.059 -0.017 0.000 0.896 58 L HN 0.247 nan 8.230 nan 0.000 0.433 59 N N 0.494 119.150 118.700 -0.074 0.000 2.375 59 N HA 0.189 4.929 4.740 -0.000 0.000 0.220 59 N C 1.078 176.554 175.510 -0.057 0.000 1.170 59 N CA 0.797 53.817 53.050 -0.050 0.000 0.833 59 N CB -0.056 38.420 38.487 -0.018 0.000 1.069 59 N HN 0.493 nan 8.380 nan 0.000 0.479 60 G N -0.259 108.491 108.800 -0.083 0.000 2.143 60 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.248 60 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.248 60 G C 0.075 174.963 174.900 -0.020 0.000 0.991 60 G CA 0.100 45.162 45.100 -0.063 0.000 0.689 60 G HN 0.325 nan 8.290 nan 0.000 0.522 61 S N 1.001 116.702 115.700 0.001 0.000 2.562 61 S HA 0.500 4.970 4.470 -0.000 0.000 0.281 61 S C 1.123 175.757 174.600 0.057 0.000 1.333 61 S CA 0.429 58.642 58.200 0.022 0.000 1.052 61 S CB 0.944 64.152 63.200 0.014 0.000 0.884 61 S HN 1.128 nan 8.310 nan 0.000 0.506 62 T N 0.043 114.592 114.554 -0.009 0.000 2.828 62 T HA 0.242 4.592 4.350 -0.000 0.000 0.290 62 T C 1.153 175.670 174.700 -0.306 0.000 1.019 62 T CA -0.617 61.431 62.100 -0.086 0.000 1.031 62 T CB 0.635 69.459 68.868 -0.075 0.000 1.001 62 T HN 0.701 nan 8.240 nan 0.000 0.531 63 E N 0.710 120.514 120.200 -0.659 0.000 2.038 63 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 63 E C 2.126 178.516 176.600 -0.349 0.000 1.000 63 E CA 1.542 57.370 56.400 -0.953 0.000 0.803 63 E CB -0.163 29.079 29.700 -0.764 0.000 0.750 63 E HN 0.780 nan 8.360 nan 0.000 0.448 64 K N 0.646 120.895 120.400 -0.251 0.000 2.059 64 K HA -0.306 4.014 4.320 -0.000 0.000 0.212 64 K C 2.200 178.812 176.600 0.020 0.000 1.050 64 K CA 2.108 58.329 56.287 -0.110 0.000 0.927 64 K CB -0.212 32.239 32.500 -0.081 0.000 0.714 64 K HN 0.198 nan 8.250 nan 0.000 0.447 65 E N 0.053 120.256 120.200 0.006 0.000 2.077 65 E HA -0.188 4.161 4.350 -0.000 0.000 0.193 65 E C 2.078 178.773 176.600 0.159 0.000 0.989 65 E CA 0.864 57.304 56.400 0.067 0.000 0.800 65 E CB 0.071 29.787 29.700 0.027 0.000 0.746 65 E HN 0.241 nan 8.360 nan 0.000 0.452 66 L N 0.914 122.238 121.223 0.168 0.000 2.046 66 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 66 L C 2.391 179.546 176.870 0.475 0.000 1.077 66 L CA 1.796 56.840 54.840 0.340 0.000 0.747 66 L CB -1.519 40.780 42.059 0.399 0.000 0.896 66 L HN 0.409 nan 8.230 nan 0.000 0.432 67 H N -0.820 118.371 119.070 0.201 0.000 2.353 67 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 67 H C 2.062 177.500 175.328 0.184 0.000 1.090 67 H CA 1.837 57.996 56.048 0.186 0.000 1.327 67 H CB 0.166 29.977 29.762 0.082 0.000 1.383 67 H HN 0.344 nan 8.280 nan 0.000 0.508 68 T N 1.155 115.868 114.554 0.266 0.000 2.746 68 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 68 T C 1.750 176.555 174.700 0.175 0.000 1.039 68 T CA 1.122 63.329 62.100 0.178 0.000 1.142 68 T CB -0.533 68.416 68.868 0.135 0.000 0.866 68 T HN 0.213 nan 8.240 nan 0.000 0.444 69 F N 1.065 121.052 119.950 0.062 0.000 2.069 69 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 69 F C 2.021 177.785 175.800 -0.059 0.000 1.113 69 F CA 1.153 59.133 58.000 -0.033 0.000 1.214 69 F CB -0.581 38.365 39.000 -0.089 0.000 0.978 69 F HN 0.121 nan 8.300 nan 0.000 0.474 70 Y N 0.785 121.123 120.300 0.063 0.000 2.181 70 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 70 Y C 2.760 178.636 175.900 -0.040 0.000 1.146 70 Y CA 2.393 60.477 58.100 -0.026 0.000 1.164 70 Y CB -1.298 37.192 38.460 0.051 0.000 0.982 70 Y HN 0.105 nan 8.280 nan 0.000 0.515 71 K N 1.071 121.555 120.400 0.141 0.000 2.009 71 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 71 K C 1.738 178.347 176.600 0.014 0.000 1.049 71 K CA 2.033 58.369 56.287 0.083 0.000 0.929 71 K CB -1.107 31.446 32.500 0.089 0.000 0.714 71 K HN 0.727 nan 8.250 nan 0.000 0.440 72 E N -0.501 119.679 120.200 -0.033 0.000 2.447 72 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 72 E C 1.458 177.966 176.600 -0.152 0.000 1.028 72 E CA 0.343 56.703 56.400 -0.066 0.000 0.876 72 E CB 0.362 30.042 29.700 -0.034 0.000 0.885 72 E HN 0.710 nan 8.360 nan 0.000 0.500 73 Q N 0.635 120.251 119.800 -0.306 0.000 2.189 73 Q HA 0.145 4.485 4.340 -0.000 0.000 0.223 73 Q C -0.242 175.542 176.000 -0.359 0.000 0.828 73 Q CA -0.033 55.514 55.803 -0.428 0.000 0.967 73 Q CB 1.403 29.661 28.738 -0.800 0.000 1.139 73 Q HN 0.048 nan 8.270 nan 0.000 0.497 74 T N 4.178 118.594 114.554 -0.230 0.000 2.829 74 T HA 0.104 4.454 4.350 -0.000 0.000 0.293 74 T C -2.328 172.316 174.700 -0.094 0.000 0.970 74 T CA -0.681 61.346 62.100 -0.121 0.000 1.168 74 T CB 0.348 69.201 68.868 -0.026 0.000 0.911 74 T HN -0.008 nan 8.240 nan 0.000 0.535 75 P HA 0.046 nan 4.420 nan 0.000 0.264 75 P C 0.390 177.700 177.300 0.017 0.000 1.179 75 P CA 0.198 63.264 63.100 -0.057 0.000 0.763 75 P CB 0.491 32.139 31.700 -0.088 0.000 0.806 76 E N -0.411 119.845 120.200 0.094 0.000 2.526 76 E HA 0.098 4.448 4.350 -0.000 0.000 0.208 76 E C 0.287 177.089 176.600 0.337 0.000 0.997 76 E CA 0.136 56.673 56.400 0.228 0.000 0.961 76 E CB 0.724 30.488 29.700 0.106 0.000 1.030 76 E HN 0.356 nan 8.360 nan 0.000 0.483 77 T N -1.135 113.566 114.554 0.246 0.000 2.868 77 T HA 0.323 4.673 4.350 -0.000 0.000 0.306 77 T C 0.617 175.378 174.700 0.102 0.000 1.224 77 T CA -0.641 61.599 62.100 0.234 0.000 1.012 77 T CB 1.206 70.143 68.868 0.114 0.000 1.221 77 T HN -0.036 nan 8.240 nan 0.000 0.499 78 I N 2.075 122.705 120.570 0.099 0.000 2.493 78 I HA -0.038 4.132 4.170 -0.000 0.000 0.254 78 I C 2.655 178.766 176.117 -0.009 0.000 1.160 78 I CA 1.367 62.660 61.300 -0.012 0.000 1.445 78 I CB -0.378 37.621 38.000 -0.002 0.000 1.086 78 I HN 0.778 nan 8.210 nan 0.000 0.433 79 A N 0.763 123.594 122.820 0.018 0.000 1.873 79 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 79 A C 1.570 179.165 177.584 0.018 0.000 1.186 79 A CA 0.911 52.958 52.037 0.017 0.000 0.616 79 A CB -0.671 18.342 19.000 0.022 0.000 0.823 79 A HN 0.570 nan 8.150 nan 0.000 0.442 83 K N 1.078 121.513 120.400 0.058 0.000 2.026 83 K HA 0.015 4.335 4.320 -0.000 0.000 0.208 83 K C 0.899 177.562 176.600 0.106 0.000 1.048 83 K CA 1.378 57.706 56.287 0.069 0.000 0.929 83 K CB -0.133 32.399 32.500 0.052 0.000 0.713 83 K HN 0.118 nan 8.250 nan 0.000 0.439 87 Q N 1.437 121.307 119.800 0.117 0.000 2.124 87 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 87 Q C 2.069 178.020 176.000 -0.083 0.000 0.977 87 Q CA 2.110 57.967 55.803 0.090 0.000 0.850 87 Q CB -0.111 28.745 28.738 0.197 0.000 0.901 87 Q HN 0.643 nan 8.270 nan 0.000 0.429 88 G N -0.089 108.581 108.800 -0.216 0.000 2.402 88 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 88 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 88 G C 1.173 175.936 174.900 -0.228 0.000 1.162 88 G CA 0.724 45.461 45.100 -0.605 0.000 0.777 88 G HN 0.380 nan 8.290 nan 0.000 0.539 89 Y N 2.000 122.215 120.300 -0.142 0.000 2.145 89 Y HA -0.143 4.407 4.550 -0.000 0.000 0.286 89 Y C 2.414 178.264 175.900 -0.084 0.000 1.145 89 Y CA 2.091 60.124 58.100 -0.112 0.000 1.148 89 Y CB -0.201 38.193 38.460 -0.111 0.000 0.981 89 Y HN 0.202 nan 8.280 nan 0.000 0.507 90 D N 0.162 120.490 120.400 -0.120 0.000 2.123 90 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 90 D C 2.116 178.293 176.300 -0.206 0.000 0.992 90 D CA 1.514 55.423 54.000 -0.153 0.000 0.833 90 D CB -0.595 40.198 40.800 -0.012 0.000 0.954 90 D HN 0.390 nan 8.370 nan 0.000 0.455 91 L N 0.185 121.300 121.223 -0.181 0.000 2.056 91 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 91 L C 2.015 178.791 176.870 -0.157 0.000 1.078 91 L CA 1.179 55.929 54.840 -0.150 0.000 0.749 91 L CB -0.604 41.372 42.059 -0.138 0.000 0.901 91 L HN 0.023 nan 8.230 nan 0.000 0.433 92 L N -0.925 120.185 121.223 -0.189 0.000 2.027 92 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 92 L C 2.724 179.539 176.870 -0.092 0.000 1.074 92 L CA 2.135 56.923 54.840 -0.086 0.000 0.745 92 L CB -0.872 41.127 42.059 -0.101 0.000 0.898 92 L HN 0.549 nan 8.230 nan 0.000 0.433 93 S N -1.338 114.141 115.700 -0.369 0.000 2.355 93 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 93 S C 2.005 176.514 174.600 -0.152 0.000 1.031 93 S CA 0.669 58.679 58.200 -0.317 0.000 0.993 93 S CB -0.569 62.263 63.200 -0.615 0.000 0.859 93 S HN 0.328 nan 8.310 nan 0.000 0.453 94 K N 1.328 121.623 120.400 -0.175 0.000 2.113 94 K HA -0.044 4.275 4.320 -0.000 0.000 0.208 94 K C 2.362 178.853 176.600 -0.182 0.000 1.047 94 K CA 1.739 57.945 56.287 -0.135 0.000 0.928 94 K CB -1.408 31.023 32.500 -0.113 0.000 0.716 94 K HN 0.519 nan 8.250 nan 0.000 0.446 95 T N 0.943 115.365 114.554 -0.221 0.000 2.668 95 T HA -0.076 4.274 4.350 -0.000 0.000 0.262 95 T C 1.822 176.095 174.700 -0.712 0.000 1.045 95 T CA 1.222 63.065 62.100 -0.429 0.000 1.152 95 T CB -0.361 68.302 68.868 -0.343 0.000 0.864 95 T HN 0.077 nan 8.240 nan 0.000 0.419 96 F N 1.023 120.755 119.950 -0.364 0.000 2.216 96 F HA 0.074 4.601 4.527 -0.000 0.000 0.300 96 F C 2.016 177.759 175.800 -0.095 0.000 1.085 96 F CA 0.775 58.671 58.000 -0.174 0.000 1.326 96 F CB -0.436 38.591 39.000 0.045 0.000 1.027 96 F HN 0.081 nan 8.300 nan 0.000 0.497 97 L N -0.642 120.594 121.223 0.020 0.000 2.376 97 L HA -0.131 4.209 4.340 -0.000 0.000 0.219 97 L C 2.385 179.234 176.870 -0.035 0.000 1.133 97 L CA 1.116 55.971 54.840 0.026 0.000 0.816 97 L CB -0.655 41.410 42.059 0.009 0.000 0.933 97 L HN 0.193 nan 8.230 nan 0.000 0.449 98 S N -1.769 113.825 115.700 -0.175 0.000 2.496 98 S HA -0.039 4.431 4.470 -0.000 0.000 0.224 98 S C 0.583 175.139 174.600 -0.073 0.000 0.996 98 S CA -0.156 57.945 58.200 -0.164 0.000 0.927 98 S CB -0.250 62.799 63.200 -0.252 0.000 0.774 98 S HN 0.173 nan 8.310 nan 0.000 0.524 99 Y N 3.938 124.227 120.300 -0.017 0.000 2.319 99 Y HA 0.484 5.034 4.550 -0.000 0.000 0.328 99 Y C 1.250 177.169 175.900 0.031 0.000 1.133 99 Y CA -1.447 56.643 58.100 -0.017 0.000 1.265 99 Y CB 0.463 38.895 38.460 -0.047 0.000 1.218 99 Y HN 0.293 nan 8.280 nan 0.000 0.508 100 S N 1.445 117.263 115.700 0.195 0.000 2.624 100 S HA 0.126 4.596 4.470 -0.000 0.000 0.263 100 S C 1.042 175.704 174.600 0.103 0.000 1.287 100 S CA -0.534 57.736 58.200 0.115 0.000 0.990 100 S CB 0.595 63.837 63.200 0.070 0.000 0.950 100 S HN 0.787 nan 8.310 nan 0.000 0.561 101 N N 0.663 119.405 118.700 0.069 0.000 2.149 101 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 101 N C 1.352 176.867 175.510 0.008 0.000 1.019 101 N CA 1.552 54.623 53.050 0.036 0.000 0.857 101 N CB -0.178 38.314 38.487 0.009 0.000 0.997 101 N HN 0.643 nan 8.380 nan 0.000 0.426 102 E N 1.085 121.287 120.200 0.004 0.000 2.072 102 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 102 E C 1.947 178.522 176.600 -0.043 0.000 0.985 102 E CA 0.959 57.349 56.400 -0.017 0.000 0.801 102 E CB -0.156 29.538 29.700 -0.012 0.000 0.750 102 E HN 0.375 nan 8.360 nan 0.000 0.452 103 Q N -0.065 119.705 119.800 -0.050 0.000 2.119 103 Q HA -0.059 4.281 4.340 -0.000 0.000 0.201 103 Q C 2.199 178.045 176.000 -0.257 0.000 0.972 103 Q CA 0.881 56.580 55.803 -0.172 0.000 0.847 103 Q CB -0.122 28.538 28.738 -0.130 0.000 0.903 103 Q HN 0.287 nan 8.270 nan 0.000 0.433 104 L N -0.066 121.115 121.223 -0.071 0.000 2.191 104 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 104 L C 2.239 179.150 176.870 0.069 0.000 1.103 104 L CA 0.871 55.751 54.840 0.065 0.000 0.769 104 L CB -0.360 41.817 42.059 0.196 0.000 0.908 104 L HN 0.192 nan 8.230 nan 0.000 0.438 105 A N -1.010 121.813 122.820 0.005 0.000 2.132 105 A HA -0.036 4.284 4.320 -0.000 0.000 0.213 105 A C 1.192 178.770 177.584 -0.009 0.000 1.154 105 A CA 0.060 52.102 52.037 0.007 0.000 0.753 105 A CB -0.153 18.836 19.000 -0.018 0.000 0.826 105 A HN 0.298 nan 8.150 nan 0.000 0.469 109 T N 1.259 115.694 114.554 -0.198 0.000 2.749 109 T HA 0.560 4.910 4.350 -0.000 0.000 0.287 109 T C 0.181 174.644 174.700 -0.394 0.000 0.970 109 T CA -0.511 61.429 62.100 -0.266 0.000 0.980 109 T CB 1.236 69.981 68.868 -0.206 0.000 0.924 109 T HN 0.597 nan 8.240 nan 0.000 0.456 110 A N 2.678 125.115 122.820 -0.639 0.000 2.406 110 A HA 0.378 4.698 4.320 -0.000 0.000 0.243 110 A C 1.236 178.345 177.584 -0.791 0.000 1.082 110 A CA -0.396 51.017 52.037 -1.040 0.000 0.786 110 A CB -0.133 17.600 19.000 -2.112 0.000 1.029 110 A HN 1.028 nan 8.150 nan 0.000 0.495 111 Y N -0.962 119.060 120.300 -0.463 0.000 2.241 111 Y HA -0.233 4.316 4.550 -0.000 0.000 0.286 111 Y C 1.521 177.413 175.900 -0.014 0.000 1.166 111 Y CA 1.594 59.614 58.100 -0.132 0.000 1.203 111 Y CB -1.058 37.426 38.460 0.041 0.000 0.977 111 Y HN 0.752 nan 8.280 nan 0.000 0.529 112 W N 0.775 121.936 121.300 -0.230 0.000 3.310 112 W HA 0.520 5.180 4.660 -0.000 0.000 0.259 112 W C 1.509 177.997 176.519 -0.052 0.000 1.324 112 W CA -0.031 57.257 57.345 -0.096 0.000 1.636 112 W CB -0.451 28.889 29.460 -0.200 0.000 1.104 112 W HN 0.387 nan 8.180 nan 0.000 0.722 113 G N 0.572 109.243 108.800 -0.214 0.000 2.179 113 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 113 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 113 G C 0.109 174.890 174.900 -0.198 0.000 0.977 113 G CA 0.182 45.191 45.100 -0.152 0.000 0.641 113 G HN 0.264 nan 8.290 nan 0.000 0.533 114 I N 1.572 121.955 120.570 -0.312 0.000 2.472 114 I HA 0.531 4.701 4.170 -0.000 0.000 0.290 114 I C 0.589 176.402 176.117 -0.508 0.000 1.016 114 I CA -0.256 60.864 61.300 -0.299 0.000 1.348 114 I CB 1.350 39.312 38.000 -0.062 0.000 1.417 114 I HN 0.054 nan 8.210 nan 0.000 0.521 115 S N 5.554 120.935 115.700 -0.532 0.000 2.537 115 S HA 0.777 5.246 4.470 -0.000 0.000 0.301 115 S C -1.112 173.130 174.600 -0.596 0.000 1.092 115 S CA -0.418 57.520 58.200 -0.436 0.000 1.048 115 S CB 1.627 64.689 63.200 -0.229 0.000 1.053 115 S HN 0.360 nan 8.310 nan 0.000 0.501 116 Y N -0.112 120.171 120.300 -0.028 0.000 2.588 116 Y HA 0.493 5.043 4.550 -0.000 0.000 0.343 116 Y C 0.461 176.400 175.900 0.065 0.000 1.065 116 Y CA -1.232 56.916 58.100 0.081 0.000 1.038 116 Y CB 0.923 39.524 38.460 0.236 0.000 1.297 116 Y HN 0.667 nan 8.280 nan 0.000 0.467 117 S N 0.893 116.758 115.700 0.275 0.000 2.614 117 S HA 0.321 4.791 4.470 -0.000 0.000 0.265 117 S C 0.937 175.704 174.600 0.278 0.000 1.303 117 S CA -0.696 57.626 58.200 0.202 0.000 1.000 117 S CB 1.082 64.393 63.200 0.185 0.000 0.935 117 S HN 0.783 nan 8.310 nan 0.000 0.551 118 R N -0.332 120.290 120.500 0.204 0.000 2.096 118 R HA -0.075 4.264 4.340 -0.000 0.000 0.235 118 R C 1.940 178.574 176.300 0.557 0.000 1.127 118 R CA 1.548 57.830 56.100 0.305 0.000 0.968 118 R CB -0.666 29.611 30.300 -0.039 0.000 0.861 118 R HN 0.756 nan 8.270 nan 0.000 0.440 119 F N 2.255 122.394 119.950 0.315 0.000 2.102 119 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 119 F C 2.077 177.969 175.800 0.153 0.000 1.105 119 F CA 1.549 59.691 58.000 0.238 0.000 1.239 119 F CB -0.057 39.029 39.000 0.144 0.000 0.991 119 F HN -0.027 nan 8.300 nan 0.000 0.474 120 E N -0.475 119.903 120.200 0.295 0.000 2.097 120 E HA -0.316 4.034 4.350 -0.000 0.000 0.196 120 E C 2.114 178.773 176.600 0.097 0.000 1.000 120 E CA 1.582 58.105 56.400 0.207 0.000 0.804 120 E CB -0.713 29.190 29.700 0.339 0.000 0.740 120 E HN 0.669 nan 8.360 nan 0.000 0.454 121 W N 1.172 122.466 121.300 -0.010 0.000 2.388 121 W HA -0.174 4.485 4.660 -0.000 0.000 0.294 121 W C 1.949 178.362 176.519 -0.177 0.000 1.212 121 W CA 0.659 57.911 57.345 -0.155 0.000 1.271 121 W CB -0.095 29.313 29.460 -0.087 0.000 1.126 121 W HN 0.160 nan 8.180 nan 0.000 0.535 122 L N 1.414 122.445 121.223 -0.319 0.000 2.046 122 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 122 L C 2.381 178.894 176.870 -0.594 0.000 1.077 122 L CA 1.913 56.339 54.840 -0.690 0.000 0.747 122 L CB -1.118 40.264 42.059 -1.129 0.000 0.896 122 L HN -0.060 nan 8.230 nan 0.000 0.432 123 L N -0.925 119.974 121.223 -0.540 0.000 2.141 123 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 123 L C 2.527 179.219 176.870 -0.297 0.000 1.094 123 L CA 0.836 55.452 54.840 -0.373 0.000 0.763 123 L CB -0.741 41.149 42.059 -0.281 0.000 0.908 123 L HN 0.303 nan 8.230 nan 0.000 0.437 124 E N 0.305 120.258 120.200 -0.411 0.000 2.150 124 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 124 E C 2.253 178.555 176.600 -0.496 0.000 0.985 124 E CA 0.984 57.092 56.400 -0.487 0.000 0.814 124 E CB 0.043 29.260 29.700 -0.805 0.000 0.752 124 E HN 0.403 nan 8.360 nan 0.000 0.466 125 I N 0.651 120.859 120.570 -0.604 0.000 2.202 125 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 125 I C 2.567 178.620 176.117 -0.106 0.000 1.091 125 I CA 0.702 61.782 61.300 -0.366 0.000 1.368 125 I CB -1.594 36.200 38.000 -0.344 0.000 1.058 125 I HN -0.091 nan 8.210 nan 0.000 0.410 126 V N 1.652 121.495 119.914 -0.118 0.000 2.255 126 V HA -0.293 3.826 4.120 -0.000 0.000 0.247 126 V C 2.888 179.115 176.094 0.222 0.000 1.051 126 V CA 2.064 64.401 62.300 0.062 0.000 1.018 126 V CB -1.309 30.506 31.823 -0.014 0.000 0.641 126 V HN 0.476 nan 8.190 nan 0.000 0.445 127 A N -1.006 121.865 122.820 0.085 0.000 1.877 127 A HA -0.315 4.005 4.320 -0.000 0.000 0.216 127 A C 2.119 179.843 177.584 0.233 0.000 1.186 127 A CA 2.313 54.427 52.037 0.128 0.000 0.620 127 A CB -0.994 18.016 19.000 0.017 0.000 0.822 127 A HN 0.772 nan 8.150 nan 0.000 0.443 128 H N -2.625 116.470 119.070 0.041 0.000 2.290 128 H HA -0.199 4.357 4.556 -0.000 0.000 0.298 128 H C 1.893 177.306 175.328 0.142 0.000 1.087 128 H CA 1.935 58.010 56.048 0.044 0.000 1.291 128 H CB -0.204 29.488 29.762 -0.117 0.000 1.369 128 H HN 0.479 nan 8.280 nan 0.000 0.492 129 F N 0.092 120.127 119.950 0.142 0.000 2.113 129 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 129 F C 1.771 177.577 175.800 0.011 0.000 1.103 129 F CA 1.372 59.370 58.000 -0.003 0.000 1.248 129 F CB -0.544 38.370 39.000 -0.144 0.000 0.999 129 F HN 0.191 nan 8.300 nan 0.000 0.475 130 Y N -1.184 119.316 120.300 0.334 0.000 2.242 130 Y HA -0.230 4.320 4.550 -0.000 0.000 0.291 130 Y C 2.630 178.615 175.900 0.142 0.000 1.137 130 Y CA 1.985 60.206 58.100 0.203 0.000 1.181 130 Y CB -0.936 37.599 38.460 0.124 0.000 0.989 130 Y HN 0.205 nan 8.280 nan 0.000 0.527 131 H N -1.070 118.145 119.070 0.242 0.000 2.270 131 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 131 H C 2.021 177.380 175.328 0.052 0.000 1.077 131 H CA 2.531 58.657 56.048 0.130 0.000 1.294 131 H CB -0.231 29.608 29.762 0.129 0.000 1.371 131 H HN 0.277 nan 8.280 nan 0.000 0.491 132 H N -0.445 118.684 119.070 0.098 0.000 2.387 132 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 132 H C 2.441 177.647 175.328 -0.203 0.000 1.090 132 H CA 1.521 57.536 56.048 -0.056 0.000 1.332 132 H CB -0.139 29.599 29.762 -0.039 0.000 1.386 132 H HN 0.293 nan 8.280 nan 0.000 0.516 133 R N 0.475 120.894 120.500 -0.135 0.000 2.115 133 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 133 R C 2.334 178.586 176.300 -0.080 0.000 1.111 133 R CA 1.281 57.266 56.100 -0.193 0.000 0.976 133 R CB -0.418 29.780 30.300 -0.171 0.000 0.870 133 R HN 0.420 nan 8.270 nan 0.000 0.445 134 G N 0.211 108.979 108.800 -0.053 0.000 2.408 134 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.217 134 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.217 134 G C 1.201 176.061 174.900 -0.066 0.000 1.150 134 G CA 0.322 45.396 45.100 -0.043 0.000 0.776 134 G HN 0.385 nan 8.290 nan 0.000 0.542 135 Q N -0.180 119.518 119.800 -0.170 0.000 2.061 135 Q HA -0.050 4.289 4.340 -0.000 0.000 0.204 135 Q C 2.602 178.548 176.000 -0.090 0.000 0.984 135 Q CA 1.195 56.898 55.803 -0.165 0.000 0.846 135 Q CB -0.226 28.369 28.738 -0.239 0.000 0.902 135 Q HN 0.516 nan 8.270 nan 0.000 0.421 136 I N 0.082 120.589 120.570 -0.105 0.000 2.142 136 I HA -0.324 3.846 4.170 -0.000 0.000 0.240 136 I C 2.648 178.750 176.117 -0.024 0.000 1.078 136 I CA 1.289 62.531 61.300 -0.097 0.000 1.343 136 I CB -0.593 37.258 38.000 -0.249 0.000 1.046 136 I HN 0.390 nan 8.210 nan 0.000 0.405 137 H N 0.971 119.999 119.070 -0.070 0.000 2.319 137 H HA -0.240 4.316 4.556 -0.000 0.000 0.297 137 H C 2.239 177.564 175.328 -0.005 0.000 1.097 137 H CA 2.257 58.297 56.048 -0.014 0.000 1.285 137 H CB -0.012 29.749 29.762 -0.002 0.000 1.368 137 H HN 0.264 nan 8.280 nan 0.000 0.495 138 I N 0.454 121.031 120.570 0.012 0.000 2.439 138 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 138 I C 2.692 178.775 176.117 -0.055 0.000 1.139 138 I CA 0.527 61.806 61.300 -0.035 0.000 1.438 138 I CB -0.457 37.558 38.000 0.025 0.000 1.085 138 I HN 0.061 nan 8.210 nan 0.000 0.427 139 L N -0.308 120.910 121.223 -0.007 0.000 2.131 139 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 139 L C 2.463 179.377 176.870 0.073 0.000 1.092 139 L CA 1.375 56.273 54.840 0.097 0.000 0.759 139 L CB -1.484 40.616 42.059 0.068 0.000 0.903 139 L HN 0.393 nan 8.230 nan 0.000 0.435 140 L N -1.374 119.810 121.223 -0.064 0.000 2.027 140 L HA -0.204 4.136 4.340 -0.000 0.000 0.206 140 L C 2.724 179.545 176.870 -0.082 0.000 1.074 140 L CA 1.573 56.341 54.840 -0.120 0.000 0.745 140 L CB -0.812 41.132 42.059 -0.192 0.000 0.898 140 L HN 0.383 nan 8.230 nan 0.000 0.433 141 C N -0.461 118.744 119.300 -0.158 0.000 2.422 141 C HA -0.104 4.356 4.460 -0.000 0.000 0.279 141 C C 2.684 177.598 174.990 -0.126 0.000 1.305 141 C CA 0.389 59.326 59.018 -0.135 0.000 1.757 141 C CB -0.749 26.883 27.740 -0.180 0.000 1.962 141 C HN 0.484 nan 8.230 nan 0.000 0.499 142 E N -0.104 119.984 120.200 -0.187 0.000 2.086 142 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 142 E C 0.386 176.671 176.600 -0.525 0.000 0.975 142 E CA 1.018 57.186 56.400 -0.387 0.000 0.813 142 E CB -0.033 29.340 29.700 -0.545 0.000 0.768 142 E HN 0.756 nan 8.360 nan 0.000 0.457 146 D N 3.350 123.793 120.400 0.071 0.000 2.348 146 D HA 0.347 4.987 4.640 -0.000 0.000 0.253 146 D C -1.496 174.850 176.300 0.078 0.000 1.161 146 D CA -0.988 53.041 54.000 0.047 0.000 0.876 146 D CB 1.267 42.078 40.800 0.017 0.000 1.160 146 D HN 0.437 nan 8.370 nan 0.000 0.459 147 P HA 0.308 nan 4.420 nan 0.000 0.312 147 P C -0.839 176.532 177.300 0.118 0.000 1.308 147 P CA -0.651 62.528 63.100 0.132 0.000 0.743 147 P CB 1.138 32.995 31.700 0.263 0.000 1.364 148 N N -0.785 117.983 118.700 0.112 0.000 2.430 148 N HA 0.358 5.098 4.740 -0.000 0.000 0.290 148 N C -0.384 175.186 175.510 0.100 0.000 1.063 148 N CA -0.394 52.715 53.050 0.099 0.000 0.883 148 N CB 1.824 40.343 38.487 0.054 0.000 1.465 148 N HN 0.281 nan 8.380 nan 0.000 0.493 149 I N 0.000 120.629 120.570 0.099 0.000 2.984 149 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 149 I CA 0.000 61.341 61.300 0.069 0.000 1.566 149 I CB 0.000 38.026 38.000 0.043 0.000 1.214 149 I HN 0.000 nan 8.210 nan 0.000 0.494