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 126l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRTI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.764 176.300 -0.894 0.000 1.140 1 M CA 0.000 54.775 55.300 -0.875 0.000 0.988 1 M CB 0.000 31.716 32.600 -1.473 0.000 1.302 2 N N 2.272 120.544 118.700 -0.714 0.000 3.039 2 N HA 0.500 5.239 4.740 -0.001 0.000 0.257 2 N C -0.048 175.294 175.510 -0.280 0.000 1.497 2 N CA -0.725 52.118 53.050 -0.345 0.000 0.861 2 N CB 0.313 38.759 38.487 -0.067 0.000 1.479 2 N HN 0.604 nan 8.380 nan 0.000 0.547 3 I N -0.295 120.218 120.570 -0.095 0.000 2.194 3 I HA -0.082 4.087 4.170 -0.001 0.000 0.246 3 I C 1.161 177.103 176.117 -0.292 0.000 1.093 3 I CA 1.516 62.699 61.300 -0.194 0.000 1.355 3 I CB -0.513 37.337 38.000 -0.251 0.000 1.046 3 I HN 0.603 nan 8.210 nan 0.000 0.413 4 F N 0.926 120.793 119.950 -0.139 0.000 2.075 4 F HA -0.169 4.358 4.527 -0.001 0.000 0.297 4 F C 2.529 178.365 175.800 0.059 0.000 1.113 4 F CA 1.911 59.874 58.000 -0.061 0.000 1.218 4 F CB -0.800 38.142 39.000 -0.096 0.000 0.984 4 F HN 0.101 nan 8.300 nan 0.000 0.472 5 E N -0.181 120.078 120.200 0.098 0.000 2.110 5 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 5 E C 2.202 178.734 176.600 -0.113 0.000 0.988 5 E CA 1.189 57.575 56.400 -0.022 0.000 0.804 5 E CB -0.266 29.347 29.700 -0.144 0.000 0.745 5 E HN 0.423 nan 8.360 nan 0.000 0.458 6 M N 0.670 120.118 119.600 -0.254 0.000 2.067 6 M HA -0.184 4.295 4.480 -0.001 0.000 0.260 6 M C 2.145 178.342 176.300 -0.171 0.000 1.069 6 M CA 1.552 56.611 55.300 -0.402 0.000 1.117 6 M CB -0.028 32.282 32.600 -0.484 0.000 1.334 6 M HN 0.138 nan 8.290 nan 0.000 0.407 7 L N -0.265 120.893 121.223 -0.108 0.000 2.141 7 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 7 L C 2.598 179.423 176.870 -0.074 0.000 1.094 7 L CA 1.050 55.833 54.840 -0.095 0.000 0.763 7 L CB -0.545 41.397 42.059 -0.196 0.000 0.908 7 L HN 0.355 nan 8.230 nan 0.000 0.437 8 R N 0.724 121.213 120.500 -0.019 0.000 2.115 8 R HA -0.132 4.208 4.340 -0.001 0.000 0.230 8 R C 2.027 178.298 176.300 -0.049 0.000 1.111 8 R CA 1.470 57.500 56.100 -0.115 0.000 0.976 8 R CB -0.373 29.904 30.300 -0.040 0.000 0.870 8 R HN 0.255 nan 8.270 nan 0.000 0.445 9 I N 0.535 121.114 120.570 0.016 0.000 2.252 9 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 9 I C 1.433 177.599 176.117 0.082 0.000 1.102 9 I CA 1.462 62.803 61.300 0.069 0.000 1.385 9 I CB -0.224 37.883 38.000 0.179 0.000 1.064 9 I HN 0.207 nan 8.210 nan 0.000 0.414 10 D N 0.337 120.807 120.400 0.117 0.000 2.149 10 D HA -0.130 4.509 4.640 -0.001 0.000 0.201 10 D C 2.072 178.419 176.300 0.079 0.000 0.972 10 D CA 1.079 55.153 54.000 0.123 0.000 0.835 10 D CB -0.023 40.883 40.800 0.177 0.000 0.966 10 D HN 0.343 nan 8.370 nan 0.000 0.476 11 E N -0.040 120.183 120.200 0.038 0.000 2.307 11 E HA 0.212 4.561 4.350 -0.001 0.000 0.195 11 E C 1.405 178.010 176.600 0.009 0.000 0.975 11 E CA 0.533 56.971 56.400 0.062 0.000 0.878 11 E CB 0.748 30.486 29.700 0.064 0.000 0.845 11 E HN 0.196 nan 8.360 nan 0.000 0.488 12 G N 1.530 110.302 108.800 -0.048 0.000 2.693 12 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.226 12 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.226 12 G C -0.949 173.889 174.900 -0.104 0.000 1.354 12 G CA -0.120 44.933 45.100 -0.078 0.000 0.873 12 G HN 0.198 nan 8.290 nan 0.000 0.562 13 L N -0.272 120.888 121.223 -0.106 0.000 2.476 13 L HA 0.880 5.219 4.340 -0.001 0.000 0.269 13 L C -0.215 176.603 176.870 -0.087 0.000 0.965 13 L CA -0.607 54.183 54.840 -0.083 0.000 0.845 13 L CB 1.814 43.831 42.059 -0.071 0.000 1.259 13 L HN 0.809 nan 8.230 nan 0.000 0.403 14 R N 5.293 125.766 120.500 -0.046 0.000 2.532 14 R HA 0.487 4.827 4.340 -0.001 0.000 0.297 14 R C 0.040 176.391 176.300 0.085 0.000 0.984 14 R CA -0.685 55.388 56.100 -0.045 0.000 0.884 14 R CB 1.898 32.037 30.300 -0.270 0.000 1.182 14 R HN 0.729 nan 8.270 nan 0.000 0.442 15 L N 1.392 122.650 121.223 0.058 0.000 2.592 15 L HA 0.196 4.535 4.340 -0.001 0.000 0.227 15 L C 0.696 177.619 176.870 0.089 0.000 1.127 15 L CA 0.661 55.542 54.840 0.069 0.000 0.884 15 L CB -0.056 42.025 42.059 0.037 0.000 1.065 15 L HN 0.373 nan 8.230 nan 0.000 0.457 16 K N 0.915 121.388 120.400 0.122 0.000 2.318 16 K HA 0.413 4.732 4.320 -0.001 0.000 0.249 16 K C -0.285 176.442 176.600 0.211 0.000 0.942 16 K CA -0.801 55.563 56.287 0.127 0.000 0.808 16 K CB 2.121 34.678 32.500 0.095 0.000 1.189 16 K HN -0.147 nan 8.250 nan 0.000 0.428 17 I N 4.631 125.291 120.570 0.149 0.000 2.845 17 I HA -0.098 4.072 4.170 -0.001 0.000 0.296 17 I C -0.203 176.075 176.117 0.268 0.000 1.216 17 I CA 0.548 61.940 61.300 0.152 0.000 1.438 17 I CB -0.155 37.874 38.000 0.048 0.000 1.342 17 I HN 0.579 nan 8.210 nan 0.000 0.577 18 Y N 4.199 124.603 120.300 0.175 0.000 2.677 18 Y HA 0.661 5.210 4.550 -0.001 0.000 0.334 18 Y C -1.158 174.843 175.900 0.168 0.000 1.154 18 Y CA -1.621 56.571 58.100 0.154 0.000 1.070 18 Y CB 0.914 39.428 38.460 0.090 0.000 1.294 18 Y HN 0.256 nan 8.280 nan 0.000 0.475 19 K N 2.102 122.601 120.400 0.165 0.000 2.159 19 K HA 0.229 4.548 4.320 -0.001 0.000 0.266 19 K C -0.853 175.788 176.600 0.068 0.000 0.975 19 K CA -0.860 55.400 56.287 -0.046 0.000 0.865 19 K CB 1.048 33.476 32.500 -0.120 0.000 1.087 19 K HN 0.827 nan 8.250 nan 0.000 0.446 20 D N 0.561 120.937 120.400 -0.040 0.000 2.398 20 D HA -0.076 4.564 4.640 -0.001 0.000 0.264 20 D C 1.153 177.473 176.300 0.033 0.000 1.263 20 D CA -0.189 53.864 54.000 0.087 0.000 1.037 20 D CB 0.055 40.902 40.800 0.078 0.000 1.101 20 D HN 0.567 nan 8.370 nan 0.000 0.551 21 T N -2.913 111.673 114.554 0.053 0.000 2.929 21 T HA -0.143 4.206 4.350 -0.001 0.000 0.271 21 T C 1.021 175.677 174.700 -0.074 0.000 1.085 21 T CA 0.954 63.057 62.100 0.005 0.000 1.125 21 T CB -0.271 68.615 68.868 0.030 0.000 0.874 21 T HN 0.429 nan 8.240 nan 0.000 0.494 22 E N 0.846 120.955 120.200 -0.151 0.000 2.479 22 E HA 0.248 4.597 4.350 -0.001 0.000 0.193 22 E C 1.535 177.784 176.600 -0.585 0.000 1.049 22 E CA 0.488 56.680 56.400 -0.348 0.000 0.870 22 E CB 0.138 29.599 29.700 -0.398 0.000 0.944 22 E HN 0.747 nan 8.360 nan 0.000 0.492 23 G N 1.314 109.870 108.800 -0.407 0.000 2.132 23 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.234 23 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.234 23 G C -0.306 174.318 174.900 -0.459 0.000 0.989 23 G CA -0.046 44.820 45.100 -0.389 0.000 0.676 23 G HN 0.146 nan 8.290 nan 0.000 0.522 24 Y N -0.554 119.626 120.300 -0.201 0.000 2.352 24 Y HA 0.646 5.195 4.550 -0.001 0.000 0.326 24 Y C 0.726 176.459 175.900 -0.278 0.000 1.166 24 Y CA -1.942 56.011 58.100 -0.245 0.000 1.182 24 Y CB 0.534 38.919 38.460 -0.125 0.000 1.216 24 Y HN 0.152 nan 8.280 nan 0.000 0.474 25 Y N 1.268 121.620 120.300 0.086 0.000 2.544 25 Y HA 0.284 4.833 4.550 -0.001 0.000 0.330 25 Y C 0.611 176.425 175.900 -0.142 0.000 1.136 25 Y CA 0.147 58.215 58.100 -0.054 0.000 1.417 25 Y CB 0.198 38.646 38.460 -0.019 0.000 1.229 25 Y HN 0.521 nan 8.280 nan 0.000 0.532 26 T N 4.369 118.825 114.554 -0.163 0.000 2.841 26 T HA 0.714 5.063 4.350 -0.001 0.000 0.296 26 T C -1.290 173.197 174.700 -0.355 0.000 1.166 26 T CA -0.714 61.185 62.100 -0.334 0.000 1.007 26 T CB 2.115 70.606 68.868 -0.629 0.000 1.253 26 T HN 0.508 nan 8.240 nan 0.000 0.511 27 I N -0.564 119.974 120.570 -0.053 0.000 3.093 27 I HA 0.577 4.746 4.170 -0.001 0.000 0.308 27 I C 0.599 176.902 176.117 0.310 0.000 1.303 27 I CA 0.372 61.785 61.300 0.188 0.000 0.975 27 I CB 1.616 39.705 38.000 0.149 0.000 1.286 27 I HN 0.920 nan 8.210 nan 0.000 0.459 28 G N 4.360 113.337 108.800 0.295 0.000 2.561 28 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.289 28 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.289 28 G C -0.071 174.931 174.900 0.169 0.000 1.169 28 G CA 0.402 45.613 45.100 0.185 0.000 0.980 28 G HN 0.745 nan 8.290 nan 0.000 0.550 29 I N 2.713 123.340 120.570 0.094 0.000 2.325 29 I HA 0.480 4.649 4.170 -0.001 0.000 0.285 29 I C 1.384 177.629 176.117 0.214 0.000 1.128 29 I CA 0.795 62.068 61.300 -0.045 0.000 1.261 29 I CB 0.256 37.898 38.000 -0.598 0.000 1.529 29 I HN 1.773 nan 8.210 nan 0.000 0.557 30 G N 2.753 111.751 108.800 0.329 0.000 2.198 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G C 0.142 175.217 174.900 0.291 0.000 1.025 30 G CA 0.016 45.352 45.100 0.393 0.000 0.769 30 G HN 0.741 nan 8.290 nan 0.000 0.507 31 H N -0.319 118.853 119.070 0.169 0.000 2.911 31 H HA 0.533 5.088 4.556 -0.001 0.000 0.273 31 H C 0.694 176.022 175.328 -0.000 0.000 1.157 31 H CA -0.816 55.274 56.048 0.071 0.000 1.402 31 H CB 0.353 30.176 29.762 0.101 0.000 1.463 31 H HN 0.388 nan 8.280 nan 0.000 0.475 32 L N 5.458 126.432 121.223 -0.415 0.000 2.499 32 L HA 0.047 4.387 4.340 -0.001 0.000 0.273 32 L C -0.113 176.546 176.870 -0.352 0.000 1.195 32 L CA 0.487 55.146 54.840 -0.302 0.000 0.882 32 L CB 0.304 42.209 42.059 -0.256 0.000 1.133 32 L HN 0.851 nan 8.230 nan 0.000 0.483 33 L N 2.951 124.098 121.223 -0.127 0.000 2.189 33 L HA 0.254 4.593 4.340 -0.001 0.000 0.199 33 L C 0.851 177.693 176.870 -0.048 0.000 1.074 33 L CA 0.816 55.636 54.840 -0.033 0.000 0.783 33 L CB -0.083 42.005 42.059 0.049 0.000 0.955 33 L HN 0.800 nan 8.230 nan 0.000 0.460 34 T N -1.996 112.539 114.554 -0.032 0.000 2.830 34 T HA 0.221 4.570 4.350 -0.001 0.000 0.322 34 T C -0.449 174.181 174.700 -0.117 0.000 1.501 34 T CA -0.640 61.426 62.100 -0.057 0.000 1.036 34 T CB 1.601 70.480 68.868 0.017 0.000 1.379 34 T HN -0.002 nan 8.240 nan 0.000 0.493 35 K N 0.950 121.204 120.400 -0.242 0.000 2.367 35 K HA 0.211 4.530 4.320 -0.001 0.000 0.194 35 K C 0.930 177.506 176.600 -0.039 0.000 1.027 35 K CA -0.068 55.956 56.287 -0.437 0.000 1.075 35 K CB 0.400 32.484 32.500 -0.693 0.000 0.845 35 K HN 0.490 nan 8.250 nan 0.000 0.529 36 S N 1.858 117.573 115.700 0.025 0.000 2.572 36 S HA 0.095 4.564 4.470 -0.001 0.000 0.279 36 S C -1.850 172.868 174.600 0.196 0.000 1.341 36 S CA -1.269 56.986 58.200 0.092 0.000 1.043 36 S CB 0.731 63.972 63.200 0.068 0.000 0.887 36 S HN -0.086 nan 8.310 nan 0.000 0.516 37 P HA 0.091 nan 4.420 nan 0.000 0.237 37 P C 0.049 177.524 177.300 0.292 0.000 1.178 37 P CA 0.286 63.504 63.100 0.196 0.000 0.766 37 P CB 0.001 31.768 31.700 0.112 0.000 0.876 38 S N 0.204 116.035 115.700 0.219 0.000 2.489 38 S HA 0.190 4.660 4.470 -0.001 0.000 0.277 38 S C 1.019 175.623 174.600 0.007 0.000 1.230 38 S CA -0.694 57.583 58.200 0.129 0.000 1.053 38 S CB 0.156 63.386 63.200 0.051 0.000 0.955 38 S HN -0.113 nan 8.310 nan 0.000 0.488 39 L N 5.889 127.043 121.223 -0.114 0.000 2.201 39 L HA 0.045 4.384 4.340 -0.001 0.000 0.212 39 L C 1.772 178.469 176.870 -0.289 0.000 1.105 39 L CA 1.746 56.296 54.840 -0.484 0.000 0.775 39 L CB -0.550 41.320 42.059 -0.316 0.000 0.913 39 L HN 0.658 nan 8.230 nan 0.000 0.440 40 N N -0.022 118.597 118.700 -0.135 0.000 2.300 40 N HA -0.028 4.711 4.740 -0.001 0.000 0.179 40 N C 1.817 177.279 175.510 -0.081 0.000 1.016 40 N CA 1.235 54.229 53.050 -0.093 0.000 0.876 40 N CB -0.206 38.253 38.487 -0.047 0.000 0.979 40 N HN 0.488 nan 8.380 nan 0.000 0.432 41 A N 0.916 123.698 122.820 -0.063 0.000 2.019 41 A HA 0.068 4.387 4.320 -0.001 0.000 0.219 41 A C 2.303 179.854 177.584 -0.056 0.000 1.164 41 A CA 1.632 53.647 52.037 -0.037 0.000 0.644 41 A CB -0.439 18.559 19.000 -0.002 0.000 0.805 41 A HN 0.303 nan 8.150 nan 0.000 0.449 42 A N -0.126 122.618 122.820 -0.127 0.000 1.897 42 A HA -0.068 4.251 4.320 -0.001 0.000 0.215 42 A C 2.083 179.601 177.584 -0.111 0.000 1.181 42 A CA 1.638 53.588 52.037 -0.146 0.000 0.620 42 A CB -0.343 18.433 19.000 -0.375 0.000 0.821 42 A HN 0.487 nan 8.150 nan 0.000 0.443 43 K N -0.337 119.985 120.400 -0.130 0.000 2.097 43 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 43 K C 2.422 178.997 176.600 -0.043 0.000 1.049 43 K CA 1.285 57.525 56.287 -0.077 0.000 0.933 43 K CB -0.176 32.278 32.500 -0.078 0.000 0.717 43 K HN 0.431 nan 8.250 nan 0.000 0.442 44 S N 0.835 116.510 115.700 -0.042 0.000 2.356 44 S HA -0.158 4.312 4.470 -0.001 0.000 0.223 44 S C 1.806 176.400 174.600 -0.011 0.000 1.032 44 S CA 1.215 59.401 58.200 -0.023 0.000 1.005 44 S CB -0.098 63.089 63.200 -0.022 0.000 0.867 44 S HN 0.199 nan 8.310 nan 0.000 0.449 45 E N 0.823 121.018 120.200 -0.009 0.000 2.110 45 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 45 E C 2.078 178.693 176.600 0.025 0.000 0.988 45 E CA 0.815 57.221 56.400 0.011 0.000 0.804 45 E CB -0.622 29.087 29.700 0.015 0.000 0.745 45 E HN 0.458 nan 8.360 nan 0.000 0.458 46 L N 1.888 123.120 121.223 0.017 0.000 2.017 46 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 46 L C 1.548 178.424 176.870 0.009 0.000 1.073 46 L CA 1.955 56.809 54.840 0.023 0.000 0.745 46 L CB -0.553 41.513 42.059 0.012 0.000 0.894 46 L HN -0.084 nan 8.230 nan 0.000 0.432 47 D N -0.430 119.970 120.400 0.001 0.000 2.144 47 D HA -0.224 4.415 4.640 -0.001 0.000 0.199 47 D C 2.135 178.435 176.300 0.000 0.000 0.984 47 D CA 1.389 55.388 54.000 -0.002 0.000 0.834 47 D CB -0.077 40.719 40.800 -0.006 0.000 0.955 47 D HN 0.422 nan 8.370 nan 0.000 0.465 48 K N 0.717 121.119 120.400 0.004 0.000 2.057 48 K HA -0.082 4.237 4.320 -0.001 0.000 0.207 48 K C 1.974 178.579 176.600 0.008 0.000 1.049 48 K CA 1.348 57.639 56.287 0.006 0.000 0.931 48 K CB -0.044 32.461 32.500 0.009 0.000 0.714 48 K HN 0.021 nan 8.250 nan 0.000 0.440 49 A N 0.970 123.798 122.820 0.013 0.000 1.930 49 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 49 A C 1.950 179.523 177.584 -0.019 0.000 1.175 49 A CA 1.186 53.224 52.037 0.003 0.000 0.627 49 A CB -0.298 18.706 19.000 0.007 0.000 0.815 49 A HN 0.327 nan 8.150 nan 0.000 0.443 50 I N -1.597 118.964 120.570 -0.015 0.000 3.035 50 I HA 0.118 4.287 4.170 -0.001 0.000 0.271 50 I C 1.756 177.869 176.117 -0.007 0.000 1.190 50 I CA 1.323 62.614 61.300 -0.015 0.000 1.472 50 I CB -1.308 36.686 38.000 -0.011 0.000 1.116 50 I HN 0.512 nan 8.210 nan 0.000 0.443 51 G N 2.927 111.724 108.800 -0.004 0.000 2.149 51 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.235 51 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.235 51 G C 0.325 175.224 174.900 -0.002 0.000 1.018 51 G CA 0.481 45.579 45.100 -0.002 0.000 0.728 51 G HN 0.615 nan 8.290 nan 0.000 0.508 52 R N -2.210 118.289 120.500 -0.002 0.000 2.728 52 R HA 0.508 4.847 4.340 -0.001 0.000 0.274 52 R C -1.056 175.243 176.300 -0.002 0.000 1.030 52 R CA -0.965 55.134 56.100 -0.002 0.000 0.876 52 R CB 0.217 30.517 30.300 -0.001 0.000 1.259 52 R HN 0.016 nan 8.270 nan 0.000 0.468 53 N N 0.538 119.236 118.700 -0.002 0.000 2.415 53 N HA 0.056 4.796 4.740 -0.001 0.000 0.250 53 N C 0.530 176.038 175.510 -0.002 0.000 1.127 53 N CA 0.266 53.314 53.050 -0.003 0.000 0.945 53 N CB 1.307 39.792 38.487 -0.003 0.000 1.196 53 N HN 0.684 nan 8.380 nan 0.000 0.499 54 T N -0.126 114.427 114.554 -0.002 0.000 3.051 54 T HA 0.046 4.395 4.350 -0.001 0.000 0.255 54 T C 0.883 175.583 174.700 -0.000 0.000 1.085 54 T CA -0.091 62.010 62.100 0.001 0.000 1.109 54 T CB -0.061 68.809 68.868 0.003 0.000 0.921 54 T HN 0.481 nan 8.240 nan 0.000 0.488 55 N N 1.175 119.871 118.700 -0.005 0.000 2.725 55 N HA -0.169 4.571 4.740 -0.001 0.000 0.249 55 N C 0.961 176.467 175.510 -0.005 0.000 1.103 55 N CA 1.386 54.431 53.050 -0.007 0.000 0.707 55 N CB -1.640 36.845 38.487 -0.003 0.000 1.043 55 N HN 1.126 nan 8.380 nan 0.000 0.553 56 G N -2.916 105.880 108.800 -0.007 0.000 2.168 56 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.263 56 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.263 56 G C -0.043 174.870 174.900 0.022 0.000 0.977 56 G CA 0.510 45.610 45.100 -0.001 0.000 0.659 56 G HN 0.779 nan 8.290 nan 0.000 0.533 57 V N 1.531 121.457 119.914 0.021 0.000 2.735 57 V HA 0.809 4.928 4.120 -0.001 0.000 0.310 57 V C 0.450 176.559 176.094 0.026 0.000 1.061 57 V CA -0.359 61.959 62.300 0.030 0.000 0.913 57 V CB 1.973 33.811 31.823 0.024 0.000 1.005 57 V HN 0.724 nan 8.190 nan 0.000 0.428 58 I N 0.979 121.569 120.570 0.033 0.000 3.145 58 I HA 0.880 5.049 4.170 -0.001 0.000 0.313 58 I C 0.122 176.254 176.117 0.025 0.000 1.122 58 I CA -0.620 60.697 61.300 0.027 0.000 0.987 58 I CB 2.548 40.566 38.000 0.030 0.000 1.236 58 I HN 0.651 nan 8.210 nan 0.000 0.453 59 T N -1.093 113.473 114.554 0.020 0.000 2.912 59 T HA 0.322 4.671 4.350 -0.001 0.000 0.280 59 T C 0.765 175.477 174.700 0.021 0.000 0.989 59 T CA -0.497 61.613 62.100 0.017 0.000 0.995 59 T CB 1.810 70.685 68.868 0.012 0.000 1.077 59 T HN 0.901 nan 8.240 nan 0.000 0.531 60 K N 0.117 120.528 120.400 0.017 0.000 2.063 60 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 60 K C 1.489 178.106 176.600 0.027 0.000 1.048 60 K CA 1.927 58.226 56.287 0.019 0.000 0.928 60 K CB -0.368 32.139 32.500 0.012 0.000 0.713 60 K HN 0.609 nan 8.250 nan 0.000 0.442 61 D N 0.715 121.128 120.400 0.021 0.000 2.123 61 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 61 D C 1.731 178.048 176.300 0.029 0.000 0.992 61 D CA 1.299 55.312 54.000 0.022 0.000 0.833 61 D CB -0.078 40.729 40.800 0.012 0.000 0.954 61 D HN 0.380 nan 8.370 nan 0.000 0.455 62 E N 0.290 120.505 120.200 0.024 0.000 2.072 62 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 62 E C 2.107 178.727 176.600 0.033 0.000 0.985 62 E CA 0.928 57.340 56.400 0.020 0.000 0.801 62 E CB -0.046 29.661 29.700 0.012 0.000 0.750 62 E HN 0.200 nan 8.360 nan 0.000 0.452 63 A N 1.368 124.215 122.820 0.045 0.000 1.883 63 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 63 A C 1.915 179.573 177.584 0.124 0.000 1.186 63 A CA 1.647 53.724 52.037 0.068 0.000 0.624 63 A CB -0.449 18.584 19.000 0.054 0.000 0.822 63 A HN 0.161 nan 8.150 nan 0.000 0.444 64 E N -0.769 119.505 120.200 0.124 0.000 2.204 64 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 64 E C 2.034 178.751 176.600 0.194 0.000 0.989 64 E CA 1.263 57.785 56.400 0.203 0.000 0.824 64 E CB -0.056 29.725 29.700 0.134 0.000 0.756 64 E HN 0.670 nan 8.360 nan 0.000 0.477 65 K N 0.853 121.320 120.400 0.111 0.000 2.057 65 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 65 K C 1.970 178.629 176.600 0.097 0.000 1.050 65 K CA 0.789 57.124 56.287 0.080 0.000 0.935 65 K CB 0.027 32.548 32.500 0.036 0.000 0.715 65 K HN 0.056 nan 8.250 nan 0.000 0.439 66 L N 0.222 121.491 121.223 0.076 0.000 2.083 66 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 66 L C 2.364 179.381 176.870 0.244 0.000 1.083 66 L CA 0.839 55.695 54.840 0.026 0.000 0.752 66 L CB -0.483 41.478 42.059 -0.164 0.000 0.899 66 L HN 0.228 nan 8.230 nan 0.000 0.433 67 F N 1.456 121.495 119.950 0.148 0.000 2.102 67 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 67 F C 2.447 178.433 175.800 0.309 0.000 1.105 67 F CA 1.420 59.580 58.000 0.267 0.000 1.239 67 F CB -0.541 38.604 39.000 0.241 0.000 0.991 67 F HN 0.109 nan 8.300 nan 0.000 0.474 68 N N 0.481 119.324 118.700 0.238 0.000 2.166 68 N HA -0.187 4.552 4.740 -0.001 0.000 0.186 68 N C 1.837 177.426 175.510 0.133 0.000 1.019 68 N CA 1.476 54.620 53.050 0.158 0.000 0.856 68 N CB -0.458 38.077 38.487 0.079 0.000 0.993 68 N HN 0.533 nan 8.380 nan 0.000 0.426 69 Q N 0.316 120.195 119.800 0.131 0.000 2.079 69 Q HA -0.098 4.242 4.340 -0.001 0.000 0.200 69 Q C 1.048 177.122 176.000 0.123 0.000 0.974 69 Q CA 1.005 56.870 55.803 0.104 0.000 0.840 69 Q CB 0.020 28.808 28.738 0.084 0.000 0.898 69 Q HN 0.308 nan 8.270 nan 0.000 0.430 70 D N -0.077 120.445 120.400 0.204 0.000 2.144 70 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 70 D C 1.947 178.381 176.300 0.224 0.000 0.978 70 D CA 0.786 54.923 54.000 0.227 0.000 0.833 70 D CB -0.010 41.014 40.800 0.373 0.000 0.961 70 D HN 0.039 nan 8.370 nan 0.000 0.470 71 V N 0.906 120.912 119.914 0.153 0.000 2.307 71 V HA -0.215 3.904 4.120 -0.001 0.000 0.245 71 V C 2.116 178.199 176.094 -0.018 0.000 1.045 71 V CA 1.734 64.013 62.300 -0.035 0.000 1.024 71 V CB -0.437 31.069 31.823 -0.528 0.000 0.651 71 V HN 0.082 nan 8.190 nan 0.000 0.449 72 D N 0.391 120.804 120.400 0.023 0.000 2.104 72 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 72 D C 2.114 178.420 176.300 0.009 0.000 0.994 72 D CA 1.682 55.697 54.000 0.025 0.000 0.830 72 D CB -0.163 40.666 40.800 0.047 0.000 0.959 72 D HN 0.367 nan 8.370 nan 0.000 0.452 73 A N 0.372 123.207 122.820 0.024 0.000 1.902 73 A HA 0.024 4.343 4.320 -0.001 0.000 0.217 73 A C 2.366 179.944 177.584 -0.009 0.000 1.181 73 A CA 2.257 54.298 52.037 0.007 0.000 0.623 73 A CB -1.085 17.923 19.000 0.013 0.000 0.818 73 A HN 0.330 nan 8.150 nan 0.000 0.443 74 A N -0.431 122.397 122.820 0.014 0.000 1.865 74 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 74 A C 2.243 179.802 177.584 -0.042 0.000 1.191 74 A CA 1.929 53.973 52.037 0.011 0.000 0.623 74 A CB -1.134 17.926 19.000 0.099 0.000 0.826 74 A HN 0.429 nan 8.150 nan 0.000 0.444 75 V N 0.430 120.309 119.914 -0.058 0.000 2.252 75 V HA -0.289 3.830 4.120 -0.001 0.000 0.249 75 V C 2.756 178.753 176.094 -0.161 0.000 1.056 75 V CA 2.246 64.465 62.300 -0.136 0.000 1.022 75 V CB -0.877 30.886 31.823 -0.100 0.000 0.641 75 V HN 0.465 nan 8.190 nan 0.000 0.445 76 R N 0.534 120.979 120.500 -0.093 0.000 2.096 76 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 76 R C 2.427 178.678 176.300 -0.080 0.000 1.127 76 R CA 1.432 57.484 56.100 -0.080 0.000 0.968 76 R CB -1.488 28.786 30.300 -0.043 0.000 0.861 76 R HN 0.589 nan 8.270 nan 0.000 0.440 77 G N 1.077 109.835 108.800 -0.070 0.000 2.418 77 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.217 77 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.217 77 G C 1.653 176.506 174.900 -0.077 0.000 1.158 77 G CA 0.439 45.503 45.100 -0.060 0.000 0.771 77 G HN 0.223 nan 8.290 nan 0.000 0.545 78 I N 0.509 121.011 120.570 -0.114 0.000 2.163 78 I HA -0.180 3.989 4.170 -0.001 0.000 0.243 78 I C 2.631 178.657 176.117 -0.152 0.000 1.085 78 I CA 0.925 62.140 61.300 -0.141 0.000 1.347 78 I CB -0.171 37.675 38.000 -0.257 0.000 1.044 78 I HN 0.123 nan 8.210 nan 0.000 0.408 79 L N -0.219 120.885 121.223 -0.199 0.000 2.275 79 L HA -0.144 4.195 4.340 -0.001 0.000 0.215 79 L C 2.445 179.271 176.870 -0.074 0.000 1.119 79 L CA 1.045 55.796 54.840 -0.148 0.000 0.790 79 L CB -0.507 41.460 42.059 -0.153 0.000 0.919 79 L HN 0.169 nan 8.230 nan 0.000 0.443 80 R N -0.600 119.862 120.500 -0.064 0.000 2.280 80 R HA 0.059 4.398 4.340 -0.001 0.000 0.195 80 R C 0.704 176.987 176.300 -0.028 0.000 0.935 80 R CA -0.117 55.961 56.100 -0.038 0.000 1.033 80 R CB 0.083 30.362 30.300 -0.035 0.000 0.964 80 R HN 0.240 nan 8.270 nan 0.000 0.489 81 N N 0.695 119.376 118.700 -0.031 0.000 2.422 81 N HA 0.063 4.802 4.740 -0.001 0.000 0.264 81 N C 0.462 175.969 175.510 -0.005 0.000 1.063 81 N CA 0.103 53.143 53.050 -0.017 0.000 0.959 81 N CB 1.726 40.202 38.487 -0.018 0.000 1.087 81 N HN 0.031 nan 8.380 nan 0.000 0.483 82 A N 4.537 127.356 122.820 -0.001 0.000 1.972 82 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 82 A C 1.942 179.534 177.584 0.012 0.000 1.169 82 A CA 1.480 53.521 52.037 0.006 0.000 0.635 82 A CB -0.034 18.969 19.000 0.004 0.000 0.810 82 A HN 0.716 nan 8.150 nan 0.000 0.446 83 K N -0.531 119.877 120.400 0.013 0.000 2.137 83 K HA 0.221 4.541 4.320 -0.001 0.000 0.202 83 K C 1.711 178.329 176.600 0.030 0.000 1.052 83 K CA 0.749 57.049 56.287 0.020 0.000 0.961 83 K CB -0.173 32.340 32.500 0.021 0.000 0.741 83 K HN 0.467 nan 8.250 nan 0.000 0.452 84 L N 0.355 121.595 121.223 0.028 0.000 2.162 84 L HA 0.009 4.348 4.340 -0.001 0.000 0.205 84 L C 2.365 179.281 176.870 0.075 0.000 1.086 84 L CA 0.801 55.669 54.840 0.046 0.000 0.778 84 L CB -0.321 41.753 42.059 0.024 0.000 0.928 84 L HN 0.113 nan 8.230 nan 0.000 0.446 85 K N 0.847 121.274 120.400 0.045 0.000 2.044 85 K HA -0.174 4.145 4.320 -0.001 0.000 0.210 85 K C -0.565 176.104 176.600 0.115 0.000 1.049 85 K CA 1.774 58.099 56.287 0.063 0.000 0.927 85 K CB -0.781 31.733 32.500 0.022 0.000 0.713 85 K HN 0.160 nan 8.250 nan 0.000 0.443 86 P HA -0.114 nan 4.420 nan 0.000 0.218 86 P C 1.431 178.786 177.300 0.091 0.000 1.149 86 P CA 0.968 64.112 63.100 0.075 0.000 0.817 86 P CB -0.008 31.719 31.700 0.045 0.000 0.785 87 V N -0.860 119.115 119.914 0.102 0.000 2.270 87 V HA -0.262 3.858 4.120 -0.001 0.000 0.245 87 V C 2.510 178.694 176.094 0.149 0.000 1.043 87 V CA 1.765 64.129 62.300 0.108 0.000 1.014 87 V CB -1.597 30.282 31.823 0.093 0.000 0.645 87 V HN -0.018 nan 8.190 nan 0.000 0.447 88 Y N 1.467 121.801 120.300 0.057 0.000 2.114 88 Y HA -0.294 4.255 4.550 -0.003 0.000 0.282 88 Y C 2.419 178.352 175.900 0.055 0.000 1.165 88 Y CA 2.201 60.337 58.100 0.061 0.000 1.148 88 Y CB -0.314 38.171 38.460 0.042 0.000 0.972 88 Y HN 0.309 nan 8.280 nan 0.000 0.504 89 D N -0.825 119.706 120.400 0.219 0.000 2.178 89 D HA -0.168 4.471 4.640 -0.001 0.000 0.201 89 D C 2.401 178.727 176.300 0.044 0.000 0.980 89 D CA 1.613 55.689 54.000 0.128 0.000 0.842 89 D CB -0.458 40.416 40.800 0.123 0.000 0.948 89 D HN 0.496 nan 8.370 nan 0.000 0.472 90 S N -0.565 115.166 115.700 0.052 0.000 2.489 90 S HA -0.008 4.462 4.470 -0.001 0.000 0.228 90 S C 1.065 175.698 174.600 0.055 0.000 0.995 90 S CA -0.000 58.229 58.200 0.050 0.000 0.934 90 S CB -0.162 63.072 63.200 0.056 0.000 0.771 90 S HN 0.092 nan 8.310 nan 0.000 0.522 91 L N 2.696 123.925 121.223 0.010 0.000 2.439 91 L HA 0.389 4.728 4.340 -0.001 0.000 0.259 91 L C 0.578 177.405 176.870 -0.072 0.000 1.129 91 L CA -0.978 53.870 54.840 0.012 0.000 0.803 91 L CB 0.469 42.513 42.059 -0.025 0.000 1.161 91 L HN 0.363 nan 8.230 nan 0.000 0.462 92 D N 0.712 121.070 120.400 -0.071 0.000 2.398 92 D HA 0.097 4.736 4.640 -0.001 0.000 0.247 92 D C 0.714 176.909 176.300 -0.174 0.000 1.227 92 D CA -0.154 53.781 54.000 -0.109 0.000 0.980 92 D CB 1.442 42.173 40.800 -0.115 0.000 1.106 92 D HN 0.564 nan 8.370 nan 0.000 0.493 93 A N 0.697 123.431 122.820 -0.144 0.000 1.933 93 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 93 A C 2.352 179.825 177.584 -0.185 0.000 1.175 93 A CA 1.427 53.386 52.037 -0.130 0.000 0.628 93 A CB -0.829 18.147 19.000 -0.042 0.000 0.814 93 A HN 0.438 nan 8.150 nan 0.000 0.444 94 V N -0.072 119.663 119.914 -0.299 0.000 2.307 94 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 94 V C 2.576 178.338 176.094 -0.554 0.000 1.045 94 V CA 2.177 64.128 62.300 -0.582 0.000 1.024 94 V CB -0.812 30.524 31.823 -0.810 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.326 119.917 120.500 -0.429 0.000 2.148 95 R HA -0.077 4.262 4.340 -0.001 0.000 0.227 95 R C 2.510 178.654 176.300 -0.259 0.000 1.103 95 R CA 1.010 56.891 56.100 -0.364 0.000 0.983 95 R CB -0.315 29.855 30.300 -0.217 0.000 0.874 95 R HN 0.482 nan 8.270 nan 0.000 0.451 96 R N 0.421 120.768 120.500 -0.254 0.000 2.091 96 R HA -0.120 4.220 4.340 -0.001 0.000 0.238 96 R C 2.327 178.575 176.300 -0.088 0.000 1.136 96 R CA 1.525 57.463 56.100 -0.269 0.000 0.959 96 R CB -0.375 29.617 30.300 -0.514 0.000 0.856 96 R HN 0.203 nan 8.270 nan 0.000 0.437 97 A N 1.088 123.832 122.820 -0.127 0.000 1.933 97 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 97 A C 2.346 179.845 177.584 -0.141 0.000 1.175 97 A CA 1.689 53.690 52.037 -0.060 0.000 0.628 97 A CB -0.581 18.465 19.000 0.076 0.000 0.814 97 A HN 0.415 nan 8.150 nan 0.000 0.444 98 A N -0.679 121.932 122.820 -0.349 0.000 1.930 98 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 98 A C 2.107 179.509 177.584 -0.304 0.000 1.175 98 A CA 1.656 53.370 52.037 -0.539 0.000 0.627 98 A CB -0.531 17.642 19.000 -1.377 0.000 0.815 98 A HN 0.621 nan 8.150 nan 0.000 0.443 99 L N -0.018 121.162 121.223 -0.071 0.000 2.093 99 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 99 L C 2.179 179.123 176.870 0.124 0.000 1.085 99 L CA 1.542 56.516 54.840 0.223 0.000 0.755 99 L CB -0.376 41.885 42.059 0.336 0.000 0.904 99 L HN 0.437 nan 8.230 nan 0.000 0.435 100 I N -0.387 120.245 120.570 0.104 0.000 2.226 100 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 100 I C 2.351 178.513 176.117 0.075 0.000 1.100 100 I CA 1.322 62.673 61.300 0.085 0.000 1.374 100 I CB -0.647 37.387 38.000 0.057 0.000 1.057 100 I HN 0.424 nan 8.210 nan 0.000 0.413 101 N N 1.455 120.173 118.700 0.031 0.000 2.069 101 N HA -0.199 4.540 4.740 -0.001 0.000 0.191 101 N C 1.952 177.539 175.510 0.128 0.000 1.031 101 N CA 1.801 54.887 53.050 0.061 0.000 0.852 101 N CB -0.117 38.392 38.487 0.036 0.000 1.018 101 N HN 0.284 nan 8.380 nan 0.000 0.423 102 M N -0.143 119.487 119.600 0.050 0.000 2.117 102 M HA -0.123 4.356 4.480 -0.001 0.000 0.262 102 M C 2.159 178.424 176.300 -0.058 0.000 1.065 102 M CA 0.998 56.248 55.300 -0.084 0.000 1.114 102 M CB -0.048 32.394 32.600 -0.264 0.000 1.361 102 M HN -0.043 nan 8.290 nan 0.000 0.408 103 V N -0.266 119.653 119.914 0.008 0.000 2.427 103 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 103 V C 2.060 178.198 176.094 0.073 0.000 1.051 103 V CA 1.742 64.049 62.300 0.013 0.000 1.048 103 V CB -0.723 31.112 31.823 0.021 0.000 0.666 103 V HN 0.389 nan 8.190 nan 0.000 0.456 104 F N 0.654 120.598 119.950 -0.009 0.000 2.134 104 F HA -0.245 4.281 4.527 -0.002 0.000 0.299 104 F C 2.557 178.382 175.800 0.041 0.000 1.097 104 F CA 2.381 60.396 58.000 0.025 0.000 1.264 104 F CB -0.161 38.871 39.000 0.054 0.000 1.001 104 F HN 0.132 nan 8.300 nan 0.000 0.479 105 Q N 0.100 120.083 119.800 0.305 0.000 2.049 105 Q HA -0.180 4.160 4.340 -0.001 0.000 0.198 105 Q C 1.894 177.943 176.000 0.082 0.000 0.971 105 Q CA 2.004 57.942 55.803 0.225 0.000 0.833 105 Q CB -0.081 28.824 28.738 0.279 0.000 0.896 105 Q HN 0.632 nan 8.270 nan 0.000 0.434 106 M N -2.477 117.128 119.600 0.008 0.000 2.306 106 M HA 0.416 4.896 4.480 -0.001 0.000 0.292 106 M C 0.329 176.611 176.300 -0.029 0.000 1.018 106 M CA 0.365 55.659 55.300 -0.011 0.000 1.007 106 M CB 1.422 33.992 32.600 -0.050 0.000 1.510 106 M HN 0.104 nan 8.290 nan 0.000 0.537 107 G N 2.363 111.134 108.800 -0.047 0.000 2.755 107 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.686 107 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.686 107 G C 0.074 174.950 174.900 -0.039 0.000 1.427 107 G CA 0.143 45.212 45.100 -0.051 0.000 0.873 107 G HN 0.693 nan 8.290 nan 0.000 0.580 108 E N -0.256 119.923 120.200 -0.035 0.000 2.118 108 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 108 E C 2.256 178.851 176.600 -0.009 0.000 0.992 108 E CA 2.155 58.540 56.400 -0.025 0.000 0.804 108 E CB -0.326 29.357 29.700 -0.028 0.000 0.741 108 E HN 0.604 nan 8.360 nan 0.000 0.458 109 T N 0.263 114.814 114.554 -0.005 0.000 2.777 109 T HA -0.074 4.275 4.350 -0.001 0.000 0.266 109 T C 1.724 176.447 174.700 0.038 0.000 1.040 109 T CA 1.270 63.377 62.100 0.012 0.000 1.141 109 T CB -0.667 68.204 68.868 0.005 0.000 0.868 109 T HN 0.459 nan 8.240 nan 0.000 0.444 110 G N 1.398 110.221 108.800 0.038 0.000 2.514 110 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 110 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 110 G C 1.707 176.691 174.900 0.140 0.000 1.198 110 G CA 1.186 46.339 45.100 0.088 0.000 0.780 110 G HN 0.436 nan 8.290 nan 0.000 0.565 111 V N 1.752 121.670 119.914 0.007 0.000 2.287 111 V HA -0.152 3.968 4.120 -0.001 0.000 0.248 111 V C 3.345 179.485 176.094 0.077 0.000 1.053 111 V CA 2.025 64.284 62.300 -0.068 0.000 1.027 111 V CB -1.071 30.651 31.823 -0.168 0.000 0.646 111 V HN 0.493 nan 8.190 nan 0.000 0.447 112 A N 0.662 123.520 122.820 0.062 0.000 2.076 112 A HA -0.100 4.220 4.320 -0.001 0.000 0.220 112 A C 2.285 179.927 177.584 0.097 0.000 1.160 112 A CA 1.732 53.808 52.037 0.064 0.000 0.653 112 A CB -1.000 18.021 19.000 0.035 0.000 0.801 112 A HN 0.579 nan 8.150 nan 0.000 0.455 113 G N -1.965 106.921 108.800 0.143 0.000 2.598 113 G HA2 0.071 4.030 3.960 -0.001 0.000 0.215 113 G HA3 0.071 4.030 3.960 -0.001 0.000 0.215 113 G C 0.398 175.355 174.900 0.095 0.000 1.131 113 G CA 0.063 45.225 45.100 0.103 0.000 0.785 113 G HN 0.379 nan 8.290 nan 0.000 0.539 114 F N 2.133 122.062 119.950 -0.034 0.000 2.833 114 F HA 0.244 4.769 4.527 -0.002 0.000 0.327 114 F C 2.003 177.781 175.800 -0.036 0.000 1.184 114 F CA -0.550 57.429 58.000 -0.035 0.000 1.328 114 F CB -0.547 38.416 39.000 -0.061 0.000 1.440 114 F HN -0.079 nan 8.300 nan 0.000 0.569 115 T N -0.262 114.335 114.554 0.072 0.000 2.620 115 T HA -0.283 4.066 4.350 -0.001 0.000 0.267 115 T C 2.039 176.752 174.700 0.023 0.000 1.044 115 T CA 2.020 64.141 62.100 0.035 0.000 1.161 115 T CB -0.088 68.783 68.868 0.004 0.000 0.862 115 T HN 0.356 nan 8.240 nan 0.000 0.438 116 N N 0.823 119.528 118.700 0.009 0.000 2.142 116 N HA -0.019 4.720 4.740 -0.001 0.000 0.186 116 N C 2.242 177.758 175.510 0.009 0.000 1.023 116 N CA 1.057 54.106 53.050 -0.001 0.000 0.852 116 N CB -0.584 37.894 38.487 -0.016 0.000 0.998 116 N HN 0.290 nan 8.380 nan 0.000 0.424 117 S N 1.520 117.249 115.700 0.049 0.000 2.356 117 S HA 0.010 4.479 4.470 -0.001 0.000 0.223 117 S C 2.185 176.771 174.600 -0.024 0.000 1.032 117 S CA 0.679 58.903 58.200 0.040 0.000 1.005 117 S CB -0.336 62.951 63.200 0.145 0.000 0.867 117 S HN 0.235 nan 8.310 nan 0.000 0.449 118 L N 1.060 122.284 121.223 0.001 0.000 2.042 118 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 118 L C 2.730 179.582 176.870 -0.029 0.000 1.076 118 L CA 1.456 56.283 54.840 -0.022 0.000 0.749 118 L CB -0.490 41.577 42.059 0.013 0.000 0.893 118 L HN 0.272 nan 8.230 nan 0.000 0.432 119 R N 0.290 120.775 120.500 -0.024 0.000 2.075 119 R HA -0.153 4.186 4.340 -0.001 0.000 0.232 119 R C 2.317 178.576 176.300 -0.069 0.000 1.126 119 R CA 1.438 57.515 56.100 -0.038 0.000 0.963 119 R CB -0.130 30.152 30.300 -0.030 0.000 0.858 119 R HN 0.274 nan 8.270 nan 0.000 0.435 120 M N 0.352 119.908 119.600 -0.073 0.000 2.175 120 M HA -0.135 4.344 4.480 -0.001 0.000 0.264 120 M C 2.171 178.373 176.300 -0.164 0.000 1.063 120 M CA 1.459 56.691 55.300 -0.112 0.000 1.119 120 M CB -0.100 32.452 32.600 -0.080 0.000 1.377 120 M HN 0.183 nan 8.290 nan 0.000 0.415 121 L N -0.429 120.729 121.223 -0.109 0.000 2.056 121 L HA -0.234 4.105 4.340 -0.001 0.000 0.207 121 L C 2.615 179.424 176.870 -0.101 0.000 1.078 121 L CA 1.405 56.213 54.840 -0.052 0.000 0.749 121 L CB -0.683 41.362 42.059 -0.024 0.000 0.901 121 L HN 0.380 nan 8.230 nan 0.000 0.433 122 Q N -0.035 119.725 119.800 -0.068 0.000 2.181 122 Q HA -0.257 4.082 4.340 -0.001 0.000 0.205 122 Q C 2.028 177.953 176.000 -0.126 0.000 0.980 122 Q CA 1.537 57.309 55.803 -0.052 0.000 0.862 122 Q CB 0.083 28.804 28.738 -0.028 0.000 0.905 122 Q HN 0.537 nan 8.270 nan 0.000 0.429 123 Q N -0.321 119.365 119.800 -0.191 0.000 2.444 123 Q HA 0.004 4.344 4.340 -0.001 0.000 0.206 123 Q C -0.358 175.401 176.000 -0.402 0.000 0.948 123 Q CA 0.278 55.944 55.803 -0.230 0.000 0.946 123 Q CB 0.453 29.080 28.738 -0.185 0.000 1.027 123 Q HN 0.212 nan 8.270 nan 0.000 0.513 124 K N 0.199 120.177 120.400 -0.703 0.000 3.192 124 K HA -0.188 4.131 4.320 -0.001 0.000 0.278 124 K C -0.684 175.078 176.600 -1.397 0.000 1.164 124 K CA 0.518 55.922 56.287 -1.472 0.000 0.816 124 K CB -1.335 30.672 32.500 -0.822 0.000 1.256 124 K HN 0.231 nan 8.250 nan 0.000 0.497 125 R N 0.349 120.345 120.500 -0.840 0.000 3.171 125 R HA 0.116 4.455 4.340 -0.001 0.000 0.241 125 R C 0.757 176.891 176.300 -0.276 0.000 1.421 125 R CA -0.351 55.469 56.100 -0.467 0.000 1.444 125 R CB -0.183 29.967 30.300 -0.250 0.000 1.247 125 R HN 0.268 nan 8.270 nan 0.000 0.636 126 W N 0.825 122.124 121.300 -0.001 0.000 2.333 126 W HA -0.194 4.466 4.660 0.000 0.000 0.316 126 W C 1.237 177.767 176.519 0.018 0.000 1.215 126 W CA 0.487 57.841 57.345 0.014 0.000 1.278 126 W CB -0.079 29.398 29.460 0.029 0.000 1.154 126 W HN 0.374 nan 8.180 nan 0.000 0.486 127 D N 0.301 120.832 120.400 0.218 0.000 2.144 127 D HA -0.162 4.477 4.640 -0.001 0.000 0.199 127 D C 1.799 178.147 176.300 0.080 0.000 0.984 127 D CA 1.609 55.687 54.000 0.130 0.000 0.834 127 D CB -0.581 40.272 40.800 0.089 0.000 0.955 127 D HN 0.342 nan 8.370 nan 0.000 0.465 128 E N 0.586 120.811 120.200 0.041 0.000 2.072 128 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 128 E C 2.118 178.733 176.600 0.025 0.000 0.985 128 E CA 0.950 57.358 56.400 0.013 0.000 0.801 128 E CB -0.085 29.601 29.700 -0.023 0.000 0.750 128 E HN 0.211 nan 8.360 nan 0.000 0.452 129 A N 1.704 124.548 122.820 0.040 0.000 1.902 129 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 129 A C 2.425 180.056 177.584 0.078 0.000 1.181 129 A CA 1.624 53.685 52.037 0.040 0.000 0.623 129 A CB -0.631 18.394 19.000 0.041 0.000 0.818 129 A HN 0.285 nan 8.150 nan 0.000 0.443 130 A N -0.647 122.243 122.820 0.117 0.000 1.933 130 A HA 0.006 4.325 4.320 -0.001 0.000 0.218 130 A C 2.234 179.856 177.584 0.064 0.000 1.175 130 A CA 1.761 53.875 52.037 0.128 0.000 0.628 130 A CB -0.852 18.233 19.000 0.141 0.000 0.814 130 A HN 0.363 nan 8.150 nan 0.000 0.444 131 V N 1.032 120.967 119.914 0.036 0.000 2.307 131 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 131 V C 2.518 178.607 176.094 -0.007 0.000 1.045 131 V CA 2.126 64.422 62.300 -0.007 0.000 1.024 131 V CB -0.845 30.975 31.823 -0.006 0.000 0.651 131 V HN 0.755 nan 8.190 nan 0.000 0.449 132 N N 0.141 118.856 118.700 0.025 0.000 2.188 132 N HA -0.124 4.616 4.740 -0.001 0.000 0.184 132 N C 1.893 177.469 175.510 0.111 0.000 1.018 132 N CA 1.307 54.382 53.050 0.040 0.000 0.858 132 N CB -0.063 38.447 38.487 0.037 0.000 0.989 132 N HN 0.428 nan 8.380 nan 0.000 0.426 133 L N 0.833 122.162 121.223 0.177 0.000 2.079 133 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 133 L C 2.507 179.594 176.870 0.362 0.000 1.081 133 L CA 1.243 56.310 54.840 0.378 0.000 0.752 133 L CB -0.374 41.928 42.059 0.406 0.000 0.896 133 L HN 0.172 nan 8.230 nan 0.000 0.433 134 A N -0.426 122.410 122.820 0.026 0.000 2.119 134 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 134 A C 1.282 178.739 177.584 -0.212 0.000 1.153 134 A CA 0.747 52.537 52.037 -0.411 0.000 0.692 134 A CB -0.254 18.239 19.000 -0.846 0.000 0.799 134 A HN 0.283 nan 8.150 nan 0.000 0.458 135 K N 1.789 122.172 120.400 -0.028 0.000 2.502 135 K HA 0.256 4.575 4.320 -0.001 0.000 0.244 135 K C -0.608 176.037 176.600 0.075 0.000 1.249 135 K CA 0.235 56.529 56.287 0.010 0.000 1.193 135 K CB -0.146 32.348 32.500 -0.011 0.000 1.674 135 K HN 0.480 nan 8.250 nan 0.000 0.302 136 S N -1.036 114.770 115.700 0.177 0.000 2.550 136 S HA 0.273 4.742 4.470 -0.001 0.000 0.270 136 S C 0.548 175.316 174.600 0.281 0.000 1.145 136 S CA -1.179 57.157 58.200 0.227 0.000 0.852 136 S CB 1.999 65.475 63.200 0.461 0.000 1.119 136 S HN 0.497 nan 8.310 nan 0.000 0.465 137 R N -0.071 120.569 120.500 0.233 0.000 2.105 137 R HA -0.139 4.200 4.340 -0.001 0.000 0.239 137 R C 1.820 178.302 176.300 0.303 0.000 1.135 137 R CA 2.131 58.361 56.100 0.217 0.000 0.967 137 R CB -0.477 29.928 30.300 0.175 0.000 0.861 137 R HN 0.796 nan 8.270 nan 0.000 0.442 138 W N 0.650 122.087 121.300 0.228 0.000 2.317 138 W HA -0.319 4.341 4.660 0.000 0.000 0.318 138 W C 1.902 178.551 176.519 0.217 0.000 1.227 138 W CA 1.996 59.486 57.345 0.240 0.000 1.269 138 W CB -1.038 28.631 29.460 0.348 0.000 1.155 138 W HN 0.207 nan 8.180 nan 0.000 0.484 139 Y N 1.436 121.720 120.300 -0.026 0.000 2.200 139 Y HA -0.207 4.342 4.550 -0.001 0.000 0.290 139 Y C 2.215 178.021 175.900 -0.156 0.000 1.137 139 Y CA 2.703 60.617 58.100 -0.308 0.000 1.163 139 Y CB -0.979 37.417 38.460 -0.107 0.000 0.988 139 Y HN 0.034 nan 8.280 nan 0.000 0.518 140 N N -0.635 118.122 118.700 0.096 0.000 2.244 140 N HA -0.179 4.560 4.740 -0.001 0.000 0.183 140 N C 1.678 177.146 175.510 -0.071 0.000 1.016 140 N CA 1.345 54.404 53.050 0.016 0.000 0.866 140 N CB -0.047 38.505 38.487 0.110 0.000 0.980 140 N HN 0.357 nan 8.380 nan 0.000 0.430 141 Q N -0.498 119.281 119.800 -0.036 0.000 2.123 141 Q HA 0.038 4.378 4.340 -0.001 0.000 0.196 141 Q C 0.552 176.495 176.000 -0.096 0.000 0.958 141 Q CA 1.111 56.894 55.803 -0.034 0.000 0.841 141 Q CB -0.066 28.696 28.738 0.040 0.000 0.915 141 Q HN 0.426 nan 8.270 nan 0.000 0.455 142 T N -1.777 112.671 114.554 -0.176 0.000 3.401 142 T HA 0.309 4.659 4.350 -0.001 0.000 0.341 142 T C -2.352 172.111 174.700 -0.395 0.000 1.674 142 T CA -1.621 60.354 62.100 -0.208 0.000 1.600 142 T CB 1.293 70.104 68.868 -0.095 0.000 0.974 142 T HN -0.109 nan 8.240 nan 0.000 0.672 143 P HA -0.079 nan 4.420 nan 0.000 0.216 143 P C 1.329 178.342 177.300 -0.478 0.000 1.153 143 P CA 1.061 63.732 63.100 -0.715 0.000 0.848 143 P CB 0.196 31.505 31.700 -0.653 0.000 0.787 144 N N -0.081 118.445 118.700 -0.289 0.000 2.120 144 N HA -0.149 4.590 4.740 -0.001 0.000 0.188 144 N C 1.992 177.398 175.510 -0.173 0.000 1.024 144 N CA 1.086 54.018 53.050 -0.196 0.000 0.852 144 N CB -0.709 37.696 38.487 -0.137 0.000 1.003 144 N HN 0.220 nan 8.380 nan 0.000 0.424 145 R N 0.938 121.347 120.500 -0.152 0.000 2.073 145 R HA 0.057 4.397 4.340 -0.001 0.000 0.229 145 R C 2.067 178.315 176.300 -0.088 0.000 1.120 145 R CA 1.294 57.354 56.100 -0.067 0.000 0.967 145 R CB -0.257 30.051 30.300 0.012 0.000 0.862 145 R HN 0.122 nan 8.270 nan 0.000 0.436 146 A N 1.579 124.193 122.820 -0.345 0.000 1.908 146 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 146 A C 1.997 179.456 177.584 -0.208 0.000 1.181 146 A CA 1.818 53.456 52.037 -0.666 0.000 0.627 146 A CB -0.437 17.752 19.000 -1.350 0.000 0.818 146 A HN 0.413 nan 8.150 nan 0.000 0.445 147 K N -0.693 119.629 120.400 -0.130 0.000 2.103 147 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 147 K C 2.299 178.908 176.600 0.016 0.000 1.048 147 K CA 1.439 57.742 56.287 0.026 0.000 0.930 147 K CB -0.215 32.283 32.500 -0.003 0.000 0.716 147 K HN 0.417 nan 8.250 nan 0.000 0.444 148 R N 0.197 120.666 120.500 -0.052 0.000 2.081 148 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 148 R C 2.373 178.731 176.300 0.096 0.000 1.131 148 R CA 1.715 57.753 56.100 -0.103 0.000 0.960 148 R CB -0.465 29.616 30.300 -0.366 0.000 0.856 148 R HN 0.198 nan 8.270 nan 0.000 0.436 149 T N 1.380 116.054 114.554 0.201 0.000 2.777 149 T HA -0.053 4.297 4.350 -0.001 0.000 0.266 149 T C 1.944 176.789 174.700 0.243 0.000 1.040 149 T CA 1.025 63.273 62.100 0.247 0.000 1.141 149 T CB -0.124 69.012 68.868 0.448 0.000 0.868 149 T HN 0.131 nan 8.240 nan 0.000 0.444 150 I N 1.205 121.983 120.570 0.347 0.000 2.163 150 I HA -0.205 3.964 4.170 -0.001 0.000 0.243 150 I C 2.708 178.972 176.117 0.245 0.000 1.085 150 I CA 1.190 62.721 61.300 0.386 0.000 1.347 150 I CB -0.643 37.541 38.000 0.306 0.000 1.044 150 I HN 0.237 nan 8.210 nan 0.000 0.408 151 T N -0.065 114.571 114.554 0.137 0.000 2.788 151 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 151 T C 1.874 176.586 174.700 0.019 0.000 1.044 151 T CA 1.950 64.093 62.100 0.071 0.000 1.139 151 T CB -0.323 68.565 68.868 0.033 0.000 0.867 151 T HN 0.397 nan 8.240 nan 0.000 0.454 152 T N 1.656 116.206 114.554 -0.007 0.000 2.746 152 T HA -0.043 4.306 4.350 -0.001 0.000 0.267 152 T C 1.553 176.108 174.700 -0.241 0.000 1.039 152 T CA 0.988 62.990 62.100 -0.162 0.000 1.142 152 T CB -0.464 68.290 68.868 -0.190 0.000 0.866 152 T HN 0.253 nan 8.240 nan 0.000 0.444 153 F N 1.316 121.209 119.950 -0.095 0.000 2.134 153 F HA 0.061 4.588 4.527 -0.000 0.000 0.299 153 F C 2.588 178.260 175.800 -0.214 0.000 1.097 153 F CA 0.697 58.614 58.000 -0.138 0.000 1.264 153 F CB -0.431 38.593 39.000 0.040 0.000 1.001 153 F HN -0.016 nan 8.300 nan 0.000 0.479 154 R N -0.198 120.375 120.500 0.122 0.000 2.075 154 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 154 R C 2.127 178.360 176.300 -0.112 0.000 1.126 154 R CA 2.009 58.155 56.100 0.077 0.000 0.963 154 R CB -0.355 30.016 30.300 0.118 0.000 0.858 154 R HN 0.424 nan 8.270 nan 0.000 0.435 155 T N -4.552 109.906 114.554 -0.159 0.000 3.015 155 T HA 0.177 4.526 4.350 -0.001 0.000 0.250 155 T C 1.275 175.793 174.700 -0.303 0.000 1.057 155 T CA 0.592 62.581 62.100 -0.186 0.000 1.066 155 T CB 0.660 69.467 68.868 -0.101 0.000 0.959 155 T HN 0.374 nan 8.240 nan 0.000 0.488 156 G N 1.791 110.349 108.800 -0.403 0.000 2.168 156 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.257 156 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.257 156 G C 0.253 174.912 174.900 -0.401 0.000 0.997 156 G CA 0.904 45.731 45.100 -0.455 0.000 0.708 156 G HN 1.277 nan 8.290 nan 0.000 0.520 157 T N -4.723 109.624 114.554 -0.346 0.000 2.888 157 T HA 0.585 4.934 4.350 -0.001 0.000 0.288 157 T C 0.418 174.933 174.700 -0.307 0.000 1.063 157 T CA -0.483 61.437 62.100 -0.300 0.000 1.010 157 T CB 1.293 70.098 68.868 -0.106 0.000 1.214 157 T HN 0.292 nan 8.240 nan 0.000 0.533 158 W N 0.303 121.603 121.300 0.001 0.000 3.400 158 W HA 0.235 4.895 4.660 -0.001 0.000 0.347 158 W C 0.926 177.508 176.519 0.105 0.000 1.218 158 W CA -0.621 56.763 57.345 0.065 0.000 1.837 158 W CB 0.040 29.518 29.460 0.029 0.000 1.067 158 W HN 0.727 nan 8.180 nan 0.000 0.701 159 D N 1.002 121.530 120.400 0.213 0.000 2.172 159 D HA -0.241 4.398 4.640 -0.001 0.000 0.196 159 D C 2.213 178.578 176.300 0.108 0.000 0.999 159 D CA 1.844 55.924 54.000 0.133 0.000 0.856 159 D CB -0.584 40.252 40.800 0.060 0.000 0.934 159 D HN 0.209 nan 8.370 nan 0.000 0.453 160 A N -0.589 122.286 122.820 0.092 0.000 2.121 160 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 160 A C 1.253 178.695 177.584 -0.236 0.000 1.154 160 A CA 0.795 52.783 52.037 -0.082 0.000 0.679 160 A CB -0.534 18.373 19.000 -0.155 0.000 0.795 160 A HN 0.285 nan 8.150 nan 0.000 0.458 161 Y N -0.413 119.950 120.300 0.106 0.000 2.467 161 Y HA 0.267 4.816 4.550 -0.001 0.000 0.250 161 Y C 0.789 176.713 175.900 0.040 0.000 1.155 161 Y CA -0.028 58.118 58.100 0.078 0.000 1.249 161 Y CB 0.334 38.858 38.460 0.105 0.000 1.146 161 Y HN 0.152 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.484 120.400 0.139 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.339 56.287 0.086 0.000 0.838 162 K CB 0.000 32.556 32.500 0.093 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543