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 1pqo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSIRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.737 176.300 -0.939 0.000 1.140 1 M CA 0.000 54.764 55.300 -0.893 0.000 0.988 1 M CB 0.000 31.690 32.600 -1.517 0.000 1.302 2 N N 2.098 120.318 118.700 -0.799 0.000 3.020 2 N HA 0.475 5.215 4.740 -0.001 0.000 0.248 2 N C -0.103 175.236 175.510 -0.285 0.000 1.480 2 N CA -0.775 52.047 53.050 -0.380 0.000 0.874 2 N CB 0.301 38.737 38.487 -0.085 0.000 1.433 2 N HN 0.516 nan 8.380 nan 0.000 0.530 3 I N -0.291 120.244 120.570 -0.059 0.000 2.248 3 I HA -0.035 4.135 4.170 -0.001 0.000 0.248 3 I C 1.046 177.043 176.117 -0.200 0.000 1.107 3 I CA 1.503 62.729 61.300 -0.124 0.000 1.373 3 I CB -0.494 37.409 38.000 -0.163 0.000 1.055 3 I HN 0.610 nan 8.210 nan 0.000 0.418 4 F N 0.905 120.773 119.950 -0.138 0.000 2.113 4 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 4 F C 2.501 178.338 175.800 0.062 0.000 1.103 4 F CA 1.723 59.692 58.000 -0.052 0.000 1.248 4 F CB -0.703 38.245 39.000 -0.086 0.000 0.999 4 F HN 0.101 nan 8.300 nan 0.000 0.475 5 E N -0.235 120.026 120.200 0.102 0.000 2.204 5 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 5 E C 2.182 178.726 176.600 -0.093 0.000 0.989 5 E CA 0.983 57.377 56.400 -0.009 0.000 0.824 5 E CB -0.235 29.386 29.700 -0.133 0.000 0.756 5 E HN 0.428 nan 8.360 nan 0.000 0.477 6 M N 0.672 120.136 119.600 -0.227 0.000 2.077 6 M HA -0.161 4.319 4.480 -0.001 0.000 0.261 6 M C 2.119 178.334 176.300 -0.142 0.000 1.070 6 M CA 1.481 56.562 55.300 -0.365 0.000 1.125 6 M CB 0.007 32.308 32.600 -0.498 0.000 1.339 6 M HN 0.137 nan 8.290 nan 0.000 0.409 7 L N -0.093 121.072 121.223 -0.097 0.000 2.131 7 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 7 L C 2.629 179.447 176.870 -0.086 0.000 1.092 7 L CA 1.045 55.826 54.840 -0.098 0.000 0.759 7 L CB -0.607 41.326 42.059 -0.211 0.000 0.903 7 L HN 0.332 nan 8.230 nan 0.000 0.435 8 R N 0.793 121.284 120.500 -0.016 0.000 2.105 8 R HA -0.152 4.188 4.340 -0.001 0.000 0.239 8 R C 1.951 178.214 176.300 -0.060 0.000 1.135 8 R CA 1.685 57.712 56.100 -0.123 0.000 0.967 8 R CB -0.547 29.741 30.300 -0.018 0.000 0.861 8 R HN 0.313 nan 8.270 nan 0.000 0.442 9 I N 0.176 120.755 120.570 0.015 0.000 2.286 9 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 9 I C 1.295 177.457 176.117 0.075 0.000 1.104 9 I CA 1.395 62.735 61.300 0.067 0.000 1.397 9 I CB -0.240 37.864 38.000 0.174 0.000 1.072 9 I HN 0.158 nan 8.210 nan 0.000 0.417 10 D N 0.457 120.924 120.400 0.112 0.000 2.224 10 D HA -0.120 4.520 4.640 -0.001 0.000 0.205 10 D C 1.913 178.254 176.300 0.067 0.000 0.965 10 D CA 1.017 55.086 54.000 0.116 0.000 0.852 10 D CB 0.006 40.910 40.800 0.173 0.000 0.947 10 D HN 0.356 nan 8.370 nan 0.000 0.494 11 E N -0.114 120.094 120.200 0.013 0.000 2.447 11 E HA 0.241 4.590 4.350 -0.001 0.000 0.204 11 E C 1.305 177.903 176.600 -0.004 0.000 0.977 11 E CA 0.329 56.750 56.400 0.035 0.000 0.950 11 E CB 1.038 30.754 29.700 0.027 0.000 0.975 11 E HN 0.159 nan 8.360 nan 0.000 0.496 12 G N 1.828 110.594 108.800 -0.056 0.000 2.750 12 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.228 12 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.228 12 G C -0.873 173.967 174.900 -0.100 0.000 1.367 12 G CA -0.093 44.960 45.100 -0.078 0.000 0.871 12 G HN 0.182 nan 8.290 nan 0.000 0.560 13 L N -0.102 121.064 121.223 -0.096 0.000 2.476 13 L HA 0.866 5.206 4.340 -0.001 0.000 0.269 13 L C -0.164 176.666 176.870 -0.068 0.000 0.965 13 L CA -0.621 54.176 54.840 -0.071 0.000 0.845 13 L CB 1.691 43.710 42.059 -0.066 0.000 1.259 13 L HN 0.832 nan 8.230 nan 0.000 0.403 14 R N 5.515 126.001 120.500 -0.023 0.000 2.574 14 R HA 0.500 4.840 4.340 -0.001 0.000 0.288 14 R C -0.188 176.167 176.300 0.092 0.000 1.004 14 R CA -0.740 55.344 56.100 -0.026 0.000 0.895 14 R CB 1.921 32.089 30.300 -0.221 0.000 1.191 14 R HN 0.691 nan 8.270 nan 0.000 0.444 15 L N 1.308 122.571 121.223 0.067 0.000 2.607 15 L HA 0.245 4.584 4.340 -0.001 0.000 0.228 15 L C -0.003 176.923 176.870 0.094 0.000 1.123 15 L CA 0.497 55.383 54.840 0.077 0.000 0.890 15 L CB -0.060 42.025 42.059 0.043 0.000 1.103 15 L HN 0.343 nan 8.230 nan 0.000 0.468 16 K N 0.262 120.739 120.400 0.129 0.000 2.318 16 K HA 0.497 4.817 4.320 -0.001 0.000 0.249 16 K C -0.319 176.413 176.600 0.221 0.000 0.942 16 K CA -0.578 55.787 56.287 0.131 0.000 0.808 16 K CB 2.548 35.108 32.500 0.099 0.000 1.189 16 K HN -0.114 nan 8.250 nan 0.000 0.428 17 I N 4.149 124.806 120.570 0.146 0.000 2.775 17 I HA -0.070 4.099 4.170 -0.001 0.000 0.290 17 I C -0.221 176.034 176.117 0.230 0.000 1.203 17 I CA 0.598 61.972 61.300 0.123 0.000 1.433 17 I CB -0.171 37.840 38.000 0.018 0.000 1.354 17 I HN 0.608 nan 8.210 nan 0.000 0.579 18 Y N 4.494 124.886 120.300 0.153 0.000 2.689 18 Y HA 0.607 5.157 4.550 -0.001 0.000 0.333 18 Y C -1.314 174.693 175.900 0.178 0.000 1.190 18 Y CA -1.575 56.616 58.100 0.152 0.000 1.063 18 Y CB 0.947 39.461 38.460 0.090 0.000 1.294 18 Y HN 0.266 nan 8.280 nan 0.000 0.466 19 K N 2.221 122.742 120.400 0.202 0.000 2.156 19 K HA 0.224 4.544 4.320 -0.001 0.000 0.271 19 K C -0.840 175.829 176.600 0.115 0.000 0.995 19 K CA -0.816 55.479 56.287 0.013 0.000 0.890 19 K CB 1.083 33.545 32.500 -0.064 0.000 1.073 19 K HN 0.817 nan 8.250 nan 0.000 0.454 20 D N 0.558 120.954 120.400 -0.007 0.000 2.398 20 D HA -0.078 4.562 4.640 -0.001 0.000 0.264 20 D C 1.137 177.466 176.300 0.049 0.000 1.263 20 D CA -0.172 53.896 54.000 0.114 0.000 1.037 20 D CB -0.039 40.819 40.800 0.097 0.000 1.101 20 D HN 0.567 nan 8.370 nan 0.000 0.551 21 T N -3.200 111.391 114.554 0.063 0.000 2.929 21 T HA -0.120 4.229 4.350 -0.001 0.000 0.271 21 T C 1.073 175.734 174.700 -0.065 0.000 1.085 21 T CA 0.860 62.968 62.100 0.014 0.000 1.125 21 T CB -0.231 68.662 68.868 0.043 0.000 0.874 21 T HN 0.391 nan 8.240 nan 0.000 0.494 22 E N 0.885 121.006 120.200 -0.131 0.000 2.479 22 E HA 0.243 4.593 4.350 -0.001 0.000 0.193 22 E C 1.537 177.774 176.600 -0.605 0.000 1.049 22 E CA 0.509 56.722 56.400 -0.312 0.000 0.870 22 E CB 0.156 29.692 29.700 -0.273 0.000 0.944 22 E HN 0.748 nan 8.360 nan 0.000 0.492 23 G N 1.145 109.687 108.800 -0.430 0.000 2.132 23 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.234 23 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.234 23 G C -0.168 174.418 174.900 -0.524 0.000 0.989 23 G CA -0.009 44.832 45.100 -0.432 0.000 0.676 23 G HN 0.275 nan 8.290 nan 0.000 0.522 24 Y N -0.641 119.557 120.300 -0.170 0.000 2.361 24 Y HA 0.572 5.121 4.550 -0.001 0.000 0.332 24 Y C 0.977 176.742 175.900 -0.224 0.000 1.101 24 Y CA -1.488 56.476 58.100 -0.227 0.000 1.137 24 Y CB 0.929 39.313 38.460 -0.128 0.000 1.207 24 Y HN 0.168 nan 8.280 nan 0.000 0.463 25 Y N 2.102 122.450 120.300 0.080 0.000 2.802 25 Y HA 0.069 4.618 4.550 -0.001 0.000 0.333 25 Y C 0.478 176.281 175.900 -0.162 0.000 1.244 25 Y CA 0.450 58.512 58.100 -0.062 0.000 1.558 25 Y CB 0.166 38.612 38.460 -0.023 0.000 1.233 25 Y HN 0.545 nan 8.280 nan 0.000 0.547 26 T N 4.766 119.185 114.554 -0.225 0.000 2.843 26 T HA 0.655 5.005 4.350 -0.001 0.000 0.302 26 T C -1.243 173.191 174.700 -0.443 0.000 1.232 26 T CA -0.737 61.145 62.100 -0.362 0.000 1.009 26 T CB 2.146 70.678 68.868 -0.560 0.000 1.254 26 T HN 0.540 nan 8.240 nan 0.000 0.504 27 I N -0.427 120.105 120.570 -0.063 0.000 3.195 27 I HA 0.606 4.776 4.170 -0.001 0.000 0.313 27 I C 0.612 176.907 176.117 0.297 0.000 1.237 27 I CA 0.376 61.783 61.300 0.178 0.000 0.963 27 I CB 1.607 39.697 38.000 0.149 0.000 1.278 27 I HN 0.921 nan 8.210 nan 0.000 0.460 28 G N 4.240 113.212 108.800 0.287 0.000 2.536 28 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.280 28 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.280 28 G C -0.135 174.859 174.900 0.157 0.000 1.152 28 G CA 0.364 45.576 45.100 0.186 0.000 0.970 28 G HN 0.757 nan 8.290 nan 0.000 0.549 29 I N 2.612 123.229 120.570 0.077 0.000 2.448 29 I HA 0.490 4.660 4.170 -0.001 0.000 0.284 29 I C 1.351 177.556 176.117 0.147 0.000 1.135 29 I CA 0.660 61.897 61.300 -0.104 0.000 1.207 29 I CB 0.360 37.940 38.000 -0.699 0.000 1.548 29 I HN 1.787 nan 8.210 nan 0.000 0.543 30 G N 2.764 111.735 108.800 0.284 0.000 2.273 30 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.280 30 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.280 30 G C 0.140 175.230 174.900 0.316 0.000 1.047 30 G CA 0.103 45.433 45.100 0.383 0.000 0.869 30 G HN 0.779 nan 8.290 nan 0.000 0.502 31 H N -0.334 118.841 119.070 0.175 0.000 2.911 31 H HA 0.501 5.056 4.556 -0.001 0.000 0.273 31 H C 0.741 176.072 175.328 0.005 0.000 1.157 31 H CA -0.888 55.208 56.048 0.079 0.000 1.402 31 H CB 0.283 30.106 29.762 0.101 0.000 1.463 31 H HN 0.367 nan 8.280 nan 0.000 0.475 32 L N 5.527 126.472 121.223 -0.464 0.000 2.513 32 L HA 0.023 4.362 4.340 -0.001 0.000 0.272 32 L C -0.115 176.511 176.870 -0.407 0.000 1.187 32 L CA 0.575 55.214 54.840 -0.336 0.000 0.895 32 L CB 0.205 42.112 42.059 -0.253 0.000 1.147 32 L HN 0.864 nan 8.230 nan 0.000 0.483 33 L N 3.209 124.334 121.223 -0.163 0.000 2.221 33 L HA 0.261 4.601 4.340 -0.001 0.000 0.202 33 L C 0.849 177.679 176.870 -0.067 0.000 1.074 33 L CA 0.791 55.586 54.840 -0.076 0.000 0.795 33 L CB -0.054 42.026 42.059 0.035 0.000 0.960 33 L HN 0.822 nan 8.230 nan 0.000 0.458 34 T N -2.020 112.502 114.554 -0.053 0.000 2.831 34 T HA 0.169 4.518 4.350 -0.001 0.000 0.333 34 T C -0.565 174.038 174.700 -0.162 0.000 1.684 34 T CA -0.664 61.385 62.100 -0.084 0.000 1.049 34 T CB 1.354 70.221 68.868 -0.001 0.000 1.518 34 T HN -0.029 nan 8.240 nan 0.000 0.491 35 K N 1.071 121.284 120.400 -0.313 0.000 2.444 35 K HA 0.192 4.511 4.320 -0.001 0.000 0.193 35 K C 0.789 177.281 176.600 -0.181 0.000 1.024 35 K CA -0.091 55.813 56.287 -0.638 0.000 1.077 35 K CB 0.307 32.300 32.500 -0.845 0.000 0.833 35 K HN 0.436 nan 8.250 nan 0.000 0.517 36 S N 2.303 117.987 115.700 -0.026 0.000 2.549 36 S HA 0.090 4.559 4.470 -0.001 0.000 0.283 36 S C -1.629 173.080 174.600 0.182 0.000 1.320 36 S CA -1.398 56.848 58.200 0.077 0.000 1.058 36 S CB 0.741 63.986 63.200 0.075 0.000 0.882 36 S HN 0.036 nan 8.310 nan 0.000 0.498 37 P HA 0.077 nan 4.420 nan 0.000 0.245 37 P C 0.020 177.501 177.300 0.302 0.000 1.212 37 P CA 0.126 63.315 63.100 0.148 0.000 0.774 37 P CB 0.014 31.765 31.700 0.086 0.000 0.999 38 S N 0.403 116.270 115.700 0.278 0.000 2.430 38 S HA 0.216 4.686 4.470 -0.001 0.000 0.289 38 S C 1.019 175.683 174.600 0.107 0.000 1.143 38 S CA -0.723 57.595 58.200 0.196 0.000 1.067 38 S CB 0.048 63.300 63.200 0.086 0.000 0.964 38 S HN -0.113 nan 8.310 nan 0.000 0.485 39 L N 6.166 127.341 121.223 -0.081 0.000 2.083 39 L HA -0.003 4.337 4.340 -0.001 0.000 0.209 39 L C 1.739 178.429 176.870 -0.300 0.000 1.083 39 L CA 1.921 56.420 54.840 -0.569 0.000 0.752 39 L CB -0.665 41.117 42.059 -0.462 0.000 0.899 39 L HN 0.644 nan 8.230 nan 0.000 0.433 40 N N -0.017 118.605 118.700 -0.131 0.000 2.166 40 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 40 N C 1.859 177.325 175.510 -0.072 0.000 1.019 40 N CA 1.453 54.451 53.050 -0.086 0.000 0.856 40 N CB -0.467 37.995 38.487 -0.041 0.000 0.993 40 N HN 0.525 nan 8.380 nan 0.000 0.426 41 A N 0.608 123.398 122.820 -0.049 0.000 1.908 41 A HA -0.021 4.299 4.320 -0.001 0.000 0.218 41 A C 2.279 179.842 177.584 -0.035 0.000 1.181 41 A CA 1.929 53.954 52.037 -0.021 0.000 0.627 41 A CB -1.019 17.993 19.000 0.019 0.000 0.818 41 A HN 0.315 nan 8.150 nan 0.000 0.445 42 A N -0.398 122.373 122.820 -0.082 0.000 1.933 42 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 42 A C 2.081 179.616 177.584 -0.083 0.000 1.175 42 A CA 1.929 53.915 52.037 -0.085 0.000 0.628 42 A CB -0.374 18.479 19.000 -0.244 0.000 0.814 42 A HN 0.524 nan 8.150 nan 0.000 0.444 43 K N -0.375 119.955 120.400 -0.116 0.000 2.097 43 K HA -0.076 4.244 4.320 -0.001 0.000 0.205 43 K C 2.408 178.985 176.600 -0.038 0.000 1.050 43 K CA 1.279 57.520 56.287 -0.076 0.000 0.938 43 K CB -0.187 32.263 32.500 -0.083 0.000 0.718 43 K HN 0.443 nan 8.250 nan 0.000 0.442 44 S N 0.705 116.384 115.700 -0.034 0.000 2.368 44 S HA -0.141 4.328 4.470 -0.001 0.000 0.224 44 S C 1.787 176.384 174.600 -0.005 0.000 1.029 44 S CA 1.106 59.295 58.200 -0.017 0.000 0.988 44 S CB -0.110 63.081 63.200 -0.015 0.000 0.838 44 S HN 0.174 nan 8.310 nan 0.000 0.462 45 E N 0.967 121.167 120.200 0.000 0.000 2.110 45 E HA -0.086 4.264 4.350 -0.001 0.000 0.193 45 E C 2.043 178.666 176.600 0.037 0.000 0.988 45 E CA 0.786 57.198 56.400 0.020 0.000 0.804 45 E CB -0.647 29.068 29.700 0.025 0.000 0.745 45 E HN 0.497 nan 8.360 nan 0.000 0.458 46 L N 1.825 123.065 121.223 0.028 0.000 2.017 46 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 46 L C 1.480 178.357 176.870 0.011 0.000 1.073 46 L CA 1.955 56.814 54.840 0.032 0.000 0.745 46 L CB -0.553 41.518 42.059 0.021 0.000 0.894 46 L HN -0.085 nan 8.230 nan 0.000 0.432 47 D N -0.274 120.128 120.400 0.003 0.000 2.123 47 D HA -0.238 4.402 4.640 -0.001 0.000 0.196 47 D C 2.110 178.410 176.300 0.000 0.000 0.992 47 D CA 1.516 55.516 54.000 -0.001 0.000 0.833 47 D CB -0.169 40.629 40.800 -0.004 0.000 0.954 47 D HN 0.434 nan 8.370 nan 0.000 0.455 48 K N 0.707 121.110 120.400 0.005 0.000 2.057 48 K HA -0.097 4.223 4.320 -0.001 0.000 0.207 48 K C 2.030 178.634 176.600 0.006 0.000 1.049 48 K CA 1.314 57.605 56.287 0.006 0.000 0.931 48 K CB -0.059 32.447 32.500 0.010 0.000 0.714 48 K HN 0.034 nan 8.250 nan 0.000 0.440 49 A N 1.245 124.072 122.820 0.011 0.000 1.902 49 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 49 A C 1.995 179.561 177.584 -0.031 0.000 1.181 49 A CA 1.317 53.351 52.037 -0.005 0.000 0.623 49 A CB -0.349 18.646 19.000 -0.009 0.000 0.818 49 A HN 0.317 nan 8.150 nan 0.000 0.443 50 I N -1.722 118.833 120.570 -0.025 0.000 2.703 50 I HA 0.098 4.267 4.170 -0.001 0.000 0.259 50 I C 1.852 177.962 176.117 -0.011 0.000 1.151 50 I CA 1.460 62.747 61.300 -0.022 0.000 1.470 50 I CB -1.270 36.720 38.000 -0.016 0.000 1.112 50 I HN 0.554 nan 8.210 nan 0.000 0.437 51 G N 2.443 111.239 108.800 -0.007 0.000 2.131 51 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.223 51 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.223 51 G C 0.374 175.272 174.900 -0.003 0.000 0.990 51 G CA 0.318 45.415 45.100 -0.004 0.000 0.671 51 G HN 0.574 nan 8.290 nan 0.000 0.521 52 R N -1.686 118.812 120.500 -0.003 0.000 2.733 52 R HA 0.486 4.826 4.340 -0.001 0.000 0.272 52 R C -1.041 175.258 176.300 -0.003 0.000 1.029 52 R CA -0.769 55.330 56.100 -0.002 0.000 0.888 52 R CB 0.230 30.529 30.300 -0.002 0.000 1.251 52 R HN 0.072 nan 8.270 nan 0.000 0.464 53 N N 0.484 119.182 118.700 -0.003 0.000 2.448 53 N HA 0.024 4.764 4.740 -0.001 0.000 0.250 53 N C 0.737 176.245 175.510 -0.003 0.000 1.136 53 N CA 0.046 53.093 53.050 -0.004 0.000 0.953 53 N CB 1.037 39.521 38.487 -0.004 0.000 1.251 53 N HN 0.671 nan 8.380 nan 0.000 0.502 54 T N 0.642 115.194 114.554 -0.003 0.000 3.035 54 T HA 0.008 4.357 4.350 -0.001 0.000 0.259 54 T C 0.922 175.620 174.700 -0.002 0.000 1.078 54 T CA 0.161 62.261 62.100 -0.001 0.000 1.132 54 T CB -0.101 68.767 68.868 0.001 0.000 0.900 54 T HN 0.560 nan 8.240 nan 0.000 0.480 55 N N 0.950 119.646 118.700 -0.008 0.000 2.754 55 N HA -0.143 4.596 4.740 -0.001 0.000 0.248 55 N C 0.852 176.356 175.510 -0.010 0.000 1.093 55 N CA 1.420 54.464 53.050 -0.011 0.000 0.699 55 N CB -1.691 36.792 38.487 -0.006 0.000 1.016 55 N HN 1.168 nan 8.380 nan 0.000 0.552 56 G N -2.266 106.527 108.800 -0.011 0.000 2.179 56 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.257 56 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.257 56 G C -0.109 174.803 174.900 0.020 0.000 1.010 56 G CA 0.557 45.654 45.100 -0.004 0.000 0.736 56 G HN 0.930 nan 8.290 nan 0.000 0.513 57 V N 1.260 121.186 119.914 0.020 0.000 2.686 57 V HA 0.766 4.885 4.120 -0.001 0.000 0.306 57 V C 0.385 176.495 176.094 0.026 0.000 1.065 57 V CA -0.407 61.911 62.300 0.030 0.000 0.894 57 V CB 1.920 33.757 31.823 0.024 0.000 1.004 57 V HN 0.700 nan 8.190 nan 0.000 0.424 58 I N 1.120 121.710 120.570 0.034 0.000 3.145 58 I HA 0.879 5.049 4.170 -0.001 0.000 0.313 58 I C 0.269 176.403 176.117 0.027 0.000 1.122 58 I CA -0.673 60.643 61.300 0.027 0.000 0.987 58 I CB 2.517 40.535 38.000 0.029 0.000 1.236 58 I HN 0.637 nan 8.210 nan 0.000 0.453 59 T N -1.009 113.558 114.554 0.021 0.000 2.847 59 T HA 0.293 4.642 4.350 -0.001 0.000 0.279 59 T C 0.776 175.491 174.700 0.025 0.000 0.984 59 T CA -0.384 61.728 62.100 0.020 0.000 0.988 59 T CB 1.686 70.563 68.868 0.015 0.000 1.040 59 T HN 0.905 nan 8.240 nan 0.000 0.528 60 K N 0.197 120.610 120.400 0.022 0.000 2.057 60 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 60 K C 1.543 178.164 176.600 0.035 0.000 1.049 60 K CA 1.838 58.141 56.287 0.026 0.000 0.931 60 K CB -0.381 32.129 32.500 0.017 0.000 0.714 60 K HN 0.617 nan 8.250 nan 0.000 0.440 61 D N 0.761 121.178 120.400 0.027 0.000 2.092 61 D HA -0.168 4.471 4.640 -0.001 0.000 0.193 61 D C 1.740 178.062 176.300 0.037 0.000 0.994 61 D CA 1.434 55.452 54.000 0.029 0.000 0.828 61 D CB -0.156 40.654 40.800 0.018 0.000 0.963 61 D HN 0.357 nan 8.370 nan 0.000 0.450 62 E N 0.316 120.533 120.200 0.028 0.000 2.085 62 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 62 E C 2.080 178.703 176.600 0.037 0.000 0.994 62 E CA 1.062 57.476 56.400 0.024 0.000 0.801 62 E CB -0.101 29.607 29.700 0.014 0.000 0.743 62 E HN 0.222 nan 8.360 nan 0.000 0.453 63 A N 1.332 124.183 122.820 0.051 0.000 1.902 63 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 63 A C 1.908 179.573 177.584 0.135 0.000 1.181 63 A CA 1.577 53.658 52.037 0.075 0.000 0.623 63 A CB -0.420 18.620 19.000 0.067 0.000 0.818 63 A HN 0.175 nan 8.150 nan 0.000 0.443 64 E N -0.631 119.651 120.200 0.136 0.000 2.150 64 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 64 E C 2.045 178.777 176.600 0.221 0.000 0.985 64 E CA 1.272 57.806 56.400 0.223 0.000 0.814 64 E CB -0.077 29.718 29.700 0.159 0.000 0.752 64 E HN 0.685 nan 8.360 nan 0.000 0.466 65 K N 0.976 121.451 120.400 0.125 0.000 2.025 65 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 65 K C 2.047 178.708 176.600 0.102 0.000 1.049 65 K CA 0.908 57.249 56.287 0.090 0.000 0.933 65 K CB -0.016 32.509 32.500 0.042 0.000 0.714 65 K HN 0.071 nan 8.250 nan 0.000 0.438 66 L N 0.340 121.602 121.223 0.065 0.000 2.131 66 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 66 L C 2.371 179.379 176.870 0.230 0.000 1.092 66 L CA 1.165 56.010 54.840 0.008 0.000 0.759 66 L CB -0.463 41.467 42.059 -0.216 0.000 0.903 66 L HN 0.277 nan 8.230 nan 0.000 0.435 67 F N 0.914 120.951 119.950 0.145 0.000 2.102 67 F HA -0.289 4.237 4.527 -0.000 0.000 0.298 67 F C 2.639 178.609 175.800 0.282 0.000 1.105 67 F CA 1.327 59.478 58.000 0.253 0.000 1.239 67 F CB -0.063 39.078 39.000 0.235 0.000 0.991 67 F HN 0.151 nan 8.300 nan 0.000 0.474 68 N N 0.719 119.561 118.700 0.237 0.000 2.120 68 N HA -0.221 4.518 4.740 -0.001 0.000 0.188 68 N C 1.722 177.299 175.510 0.111 0.000 1.024 68 N CA 1.709 54.869 53.050 0.184 0.000 0.852 68 N CB -0.307 38.278 38.487 0.163 0.000 1.003 68 N HN 0.516 nan 8.380 nan 0.000 0.424 69 Q N -0.018 119.851 119.800 0.115 0.000 2.084 69 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 69 Q C 1.250 177.301 176.000 0.085 0.000 0.978 69 Q CA 1.313 57.166 55.803 0.082 0.000 0.844 69 Q CB -0.013 28.764 28.738 0.066 0.000 0.898 69 Q HN 0.388 nan 8.270 nan 0.000 0.426 70 D N -0.072 120.420 120.400 0.154 0.000 2.117 70 D HA -0.120 4.519 4.640 -0.001 0.000 0.197 70 D C 2.005 178.393 176.300 0.145 0.000 0.987 70 D CA 0.890 54.981 54.000 0.152 0.000 0.829 70 D CB -0.211 40.727 40.800 0.230 0.000 0.961 70 D HN 0.048 nan 8.370 nan 0.000 0.460 71 V N 1.213 121.183 119.914 0.093 0.000 2.261 71 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 71 V C 2.189 178.237 176.094 -0.077 0.000 1.047 71 V CA 1.881 64.116 62.300 -0.108 0.000 1.015 71 V CB -0.470 30.927 31.823 -0.711 0.000 0.642 71 V HN 0.070 nan 8.190 nan 0.000 0.446 72 D N 0.185 120.559 120.400 -0.043 0.000 2.116 72 D HA -0.184 4.456 4.640 -0.001 0.000 0.193 72 D C 2.109 178.398 176.300 -0.018 0.000 0.998 72 D CA 1.759 55.754 54.000 -0.009 0.000 0.836 72 D CB -0.203 40.614 40.800 0.029 0.000 0.951 72 D HN 0.387 nan 8.370 nan 0.000 0.449 73 A N 0.195 123.010 122.820 -0.009 0.000 1.969 73 A HA 0.064 4.383 4.320 -0.001 0.000 0.218 73 A C 2.314 179.872 177.584 -0.044 0.000 1.169 73 A CA 2.091 54.114 52.037 -0.024 0.000 0.635 73 A CB -0.805 18.183 19.000 -0.021 0.000 0.810 73 A HN 0.301 nan 8.150 nan 0.000 0.445 74 A N -0.446 122.357 122.820 -0.029 0.000 1.873 74 A HA 0.010 4.330 4.320 -0.001 0.000 0.215 74 A C 2.205 179.739 177.584 -0.084 0.000 1.186 74 A CA 1.738 53.755 52.037 -0.034 0.000 0.616 74 A CB -0.939 18.094 19.000 0.055 0.000 0.823 74 A HN 0.390 nan 8.150 nan 0.000 0.442 75 V N 0.111 119.969 119.914 -0.093 0.000 2.343 75 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 75 V C 2.603 178.590 176.094 -0.179 0.000 1.051 75 V CA 2.285 64.485 62.300 -0.167 0.000 1.036 75 V CB -0.898 30.862 31.823 -0.105 0.000 0.654 75 V HN 0.523 nan 8.190 nan 0.000 0.451 76 R N 0.283 120.721 120.500 -0.102 0.000 2.120 76 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 76 R C 2.452 178.697 176.300 -0.092 0.000 1.123 76 R CA 1.411 57.461 56.100 -0.083 0.000 0.975 76 R CB -0.746 29.527 30.300 -0.045 0.000 0.866 76 R HN 0.599 nan 8.270 nan 0.000 0.446 77 G N 0.879 109.622 108.800 -0.095 0.000 2.408 77 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.217 77 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.217 77 G C 1.433 176.269 174.900 -0.107 0.000 1.150 77 G CA 0.339 45.388 45.100 -0.086 0.000 0.776 77 G HN 0.145 nan 8.290 nan 0.000 0.542 78 I N 0.493 120.964 120.570 -0.164 0.000 2.163 78 I HA -0.177 3.992 4.170 -0.001 0.000 0.243 78 I C 2.631 178.635 176.117 -0.188 0.000 1.085 78 I CA 0.918 62.089 61.300 -0.214 0.000 1.347 78 I CB -0.144 37.608 38.000 -0.412 0.000 1.044 78 I HN 0.132 nan 8.210 nan 0.000 0.408 79 L N -0.229 120.871 121.223 -0.204 0.000 2.201 79 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 79 L C 2.449 179.285 176.870 -0.056 0.000 1.105 79 L CA 1.083 55.854 54.840 -0.115 0.000 0.775 79 L CB -0.498 41.504 42.059 -0.095 0.000 0.913 79 L HN 0.167 nan 8.230 nan 0.000 0.440 80 R N -0.480 119.985 120.500 -0.059 0.000 2.280 80 R HA 0.061 4.400 4.340 -0.001 0.000 0.195 80 R C 0.595 176.877 176.300 -0.030 0.000 0.935 80 R CA -0.093 55.985 56.100 -0.036 0.000 1.033 80 R CB 0.111 30.389 30.300 -0.037 0.000 0.964 80 R HN 0.235 nan 8.270 nan 0.000 0.489 81 N N 0.495 119.173 118.700 -0.037 0.000 2.422 81 N HA 0.088 4.827 4.740 -0.001 0.000 0.266 81 N C 0.340 175.844 175.510 -0.010 0.000 1.007 81 N CA 0.090 53.125 53.050 -0.024 0.000 0.941 81 N CB 1.806 40.275 38.487 -0.031 0.000 1.115 81 N HN 0.001 nan 8.380 nan 0.000 0.492 82 A N 4.327 127.145 122.820 -0.003 0.000 2.070 82 A HA -0.109 4.211 4.320 -0.001 0.000 0.220 82 A C 1.780 179.371 177.584 0.012 0.000 1.159 82 A CA 1.328 53.369 52.037 0.006 0.000 0.656 82 A CB -0.050 18.953 19.000 0.005 0.000 0.800 82 A HN 0.764 nan 8.150 nan 0.000 0.453 83 K N -1.087 119.319 120.400 0.010 0.000 2.426 83 K HA 0.311 4.631 4.320 -0.001 0.000 0.193 83 K C 1.001 177.616 176.600 0.025 0.000 1.028 83 K CA 0.354 56.651 56.287 0.018 0.000 1.047 83 K CB 0.107 32.618 32.500 0.018 0.000 0.821 83 K HN 0.480 nan 8.250 nan 0.000 0.513 84 L N -0.976 120.259 121.223 0.021 0.000 2.766 84 L HA 0.151 4.490 4.340 -0.001 0.000 0.241 84 L C 1.975 178.886 176.870 0.068 0.000 1.080 84 L CA -0.019 54.842 54.840 0.035 0.000 0.909 84 L CB 0.040 42.099 42.059 -0.000 0.000 1.277 84 L HN -0.082 nan 8.230 nan 0.000 0.510 85 K N 1.491 121.918 120.400 0.044 0.000 2.044 85 K HA -0.160 4.159 4.320 -0.001 0.000 0.210 85 K C -0.723 175.956 176.600 0.132 0.000 1.049 85 K CA 1.870 58.204 56.287 0.078 0.000 0.927 85 K CB -0.708 31.816 32.500 0.040 0.000 0.713 85 K HN 0.109 nan 8.250 nan 0.000 0.443 86 P HA -0.166 nan 4.420 nan 0.000 0.215 86 P C 1.540 178.898 177.300 0.097 0.000 1.153 86 P CA 0.915 64.064 63.100 0.081 0.000 0.853 86 P CB -0.042 31.688 31.700 0.050 0.000 0.788 87 V N -1.376 118.601 119.914 0.105 0.000 2.358 87 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 87 V C 2.302 178.489 176.094 0.154 0.000 1.047 87 V CA 1.605 63.971 62.300 0.111 0.000 1.035 87 V CB -1.174 30.703 31.823 0.090 0.000 0.658 87 V HN -0.015 nan 8.190 nan 0.000 0.452 88 Y N 1.093 121.428 120.300 0.058 0.000 2.128 88 Y HA -0.260 4.288 4.550 -0.002 0.000 0.284 88 Y C 2.386 178.321 175.900 0.058 0.000 1.154 88 Y CA 2.445 60.582 58.100 0.063 0.000 1.149 88 Y CB -0.252 38.234 38.460 0.044 0.000 0.976 88 Y HN 0.363 nan 8.280 nan 0.000 0.505 89 D N -0.699 119.794 120.400 0.154 0.000 2.144 89 D HA -0.176 4.464 4.640 -0.001 0.000 0.199 89 D C 2.409 178.707 176.300 -0.002 0.000 0.984 89 D CA 1.646 55.679 54.000 0.055 0.000 0.834 89 D CB -0.490 40.372 40.800 0.103 0.000 0.955 89 D HN 0.482 nan 8.370 nan 0.000 0.465 90 S N -0.380 115.339 115.700 0.032 0.000 2.474 90 S HA -0.045 4.425 4.470 -0.001 0.000 0.235 90 S C 1.068 175.697 174.600 0.049 0.000 0.997 90 S CA 0.071 58.295 58.200 0.041 0.000 0.949 90 S CB -0.295 62.941 63.200 0.059 0.000 0.766 90 S HN 0.111 nan 8.310 nan 0.000 0.517 91 L N 2.358 123.584 121.223 0.003 0.000 2.421 91 L HA 0.420 4.759 4.340 -0.001 0.000 0.263 91 L C 0.308 177.129 176.870 -0.083 0.000 1.122 91 L CA -0.908 53.934 54.840 0.003 0.000 0.804 91 L CB 0.487 42.541 42.059 -0.009 0.000 1.150 91 L HN 0.327 nan 8.230 nan 0.000 0.457 92 D N 0.427 120.785 120.400 -0.071 0.000 2.377 92 D HA 0.276 4.916 4.640 -0.001 0.000 0.245 92 D C 0.924 177.131 176.300 -0.154 0.000 1.196 92 D CA -0.061 53.879 54.000 -0.100 0.000 0.962 92 D CB 0.964 41.699 40.800 -0.108 0.000 1.127 92 D HN 0.546 nan 8.370 nan 0.000 0.471 93 A N 0.478 123.224 122.820 -0.123 0.000 1.892 93 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 93 A C 2.182 179.689 177.584 -0.128 0.000 1.188 93 A CA 1.878 53.858 52.037 -0.096 0.000 0.631 93 A CB -1.188 17.806 19.000 -0.010 0.000 0.822 93 A HN 0.455 nan 8.150 nan 0.000 0.447 94 V N 0.011 119.782 119.914 -0.237 0.000 2.261 94 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 94 V C 2.630 178.406 176.094 -0.529 0.000 1.047 94 V CA 2.294 64.274 62.300 -0.532 0.000 1.015 94 V CB -0.868 30.497 31.823 -0.763 0.000 0.642 94 V HN 0.535 nan 8.190 nan 0.000 0.446 95 R N -0.381 119.872 120.500 -0.410 0.000 2.120 95 R HA -0.115 4.225 4.340 -0.001 0.000 0.234 95 R C 2.523 178.698 176.300 -0.208 0.000 1.123 95 R CA 1.225 57.121 56.100 -0.341 0.000 0.975 95 R CB -0.371 29.813 30.300 -0.194 0.000 0.866 95 R HN 0.455 nan 8.270 nan 0.000 0.446 96 R N 0.435 120.829 120.500 -0.177 0.000 2.105 96 R HA -0.130 4.209 4.340 -0.001 0.000 0.239 96 R C 2.336 178.648 176.300 0.021 0.000 1.135 96 R CA 1.502 57.525 56.100 -0.129 0.000 0.967 96 R CB -0.325 29.770 30.300 -0.342 0.000 0.861 96 R HN 0.221 nan 8.270 nan 0.000 0.442 97 A N 0.910 123.688 122.820 -0.070 0.000 1.877 97 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 97 A C 2.342 179.850 177.584 -0.126 0.000 1.186 97 A CA 1.766 53.789 52.037 -0.022 0.000 0.620 97 A CB -0.757 18.321 19.000 0.129 0.000 0.822 97 A HN 0.428 nan 8.150 nan 0.000 0.443 98 A N -0.811 121.788 122.820 -0.369 0.000 1.978 98 A HA -0.062 4.258 4.320 -0.001 0.000 0.220 98 A C 2.136 179.542 177.584 -0.297 0.000 1.170 98 A CA 1.756 53.456 52.037 -0.561 0.000 0.636 98 A CB -0.550 17.578 19.000 -1.454 0.000 0.810 98 A HN 0.622 nan 8.150 nan 0.000 0.448 99 L N -0.164 121.030 121.223 -0.047 0.000 2.056 99 L HA -0.058 4.281 4.340 -0.001 0.000 0.207 99 L C 2.232 179.162 176.870 0.101 0.000 1.078 99 L CA 1.544 56.523 54.840 0.231 0.000 0.749 99 L CB -0.330 41.957 42.059 0.380 0.000 0.901 99 L HN 0.440 nan 8.230 nan 0.000 0.433 100 I N -0.383 120.241 120.570 0.091 0.000 2.208 100 I HA -0.331 3.839 4.170 -0.001 0.000 0.245 100 I C 2.397 178.545 176.117 0.051 0.000 1.097 100 I CA 1.419 62.750 61.300 0.051 0.000 1.363 100 I CB -0.708 37.313 38.000 0.036 0.000 1.051 100 I HN 0.440 nan 8.210 nan 0.000 0.413 101 N N 1.378 120.088 118.700 0.015 0.000 2.037 101 N HA -0.237 4.503 4.740 -0.001 0.000 0.196 101 N C 1.977 177.542 175.510 0.091 0.000 1.034 101 N CA 1.995 55.068 53.050 0.038 0.000 0.861 101 N CB -0.173 38.336 38.487 0.037 0.000 1.039 101 N HN 0.276 nan 8.380 nan 0.000 0.427 102 M N 0.127 119.731 119.600 0.007 0.000 2.065 102 M HA -0.170 4.310 4.480 -0.001 0.000 0.259 102 M C 2.253 178.487 176.300 -0.111 0.000 1.069 102 M CA 1.377 56.581 55.300 -0.160 0.000 1.110 102 M CB -0.302 32.090 32.600 -0.346 0.000 1.328 102 M HN -0.026 nan 8.290 nan 0.000 0.405 103 V N -0.288 119.594 119.914 -0.053 0.000 2.490 103 V HA -0.272 3.847 4.120 -0.001 0.000 0.250 103 V C 2.051 178.171 176.094 0.043 0.000 1.061 103 V CA 1.729 64.008 62.300 -0.035 0.000 1.064 103 V CB -0.864 30.936 31.823 -0.039 0.000 0.670 103 V HN 0.376 nan 8.190 nan 0.000 0.461 104 F N 0.618 120.543 119.950 -0.042 0.000 2.146 104 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 104 F C 2.555 178.367 175.800 0.020 0.000 1.096 104 F CA 2.237 60.237 58.000 -0.001 0.000 1.275 104 F CB -0.124 38.895 39.000 0.032 0.000 1.008 104 F HN 0.134 nan 8.300 nan 0.000 0.480 105 Q N 0.290 120.281 119.800 0.319 0.000 2.020 105 Q HA -0.183 4.157 4.340 -0.001 0.000 0.198 105 Q C 1.872 177.931 176.000 0.098 0.000 0.974 105 Q CA 2.031 57.979 55.803 0.241 0.000 0.829 105 Q CB -0.127 28.775 28.738 0.274 0.000 0.894 105 Q HN 0.597 nan 8.270 nan 0.000 0.433 106 M N -2.032 117.571 119.600 0.005 0.000 2.346 106 M HA 0.427 4.907 4.480 -0.001 0.000 0.280 106 M C 0.266 176.546 176.300 -0.034 0.000 1.075 106 M CA 0.354 55.647 55.300 -0.012 0.000 0.989 106 M CB 1.295 33.867 32.600 -0.047 0.000 1.447 106 M HN 0.132 nan 8.290 nan 0.000 0.511 107 G N 2.591 111.357 108.800 -0.056 0.000 2.731 107 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.686 107 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.686 107 G C 0.092 174.956 174.900 -0.060 0.000 1.395 107 G CA 0.173 45.234 45.100 -0.065 0.000 0.870 107 G HN 0.806 nan 8.290 nan 0.000 0.591 108 E N 0.072 120.237 120.200 -0.059 0.000 2.070 108 E HA -0.217 4.133 4.350 -0.001 0.000 0.197 108 E C 2.229 178.810 176.600 -0.031 0.000 1.004 108 E CA 2.427 58.796 56.400 -0.052 0.000 0.805 108 E CB -0.436 29.233 29.700 -0.053 0.000 0.744 108 E HN 0.595 nan 8.360 nan 0.000 0.451 109 T N 0.118 114.660 114.554 -0.020 0.000 2.684 109 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 109 T C 1.768 176.488 174.700 0.033 0.000 1.036 109 T CA 1.521 63.623 62.100 0.003 0.000 1.148 109 T CB -0.803 68.065 68.868 -0.000 0.000 0.863 109 T HN 0.515 nan 8.240 nan 0.000 0.436 110 G N 1.038 109.856 108.800 0.031 0.000 2.440 110 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.218 110 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.218 110 G C 1.700 176.682 174.900 0.138 0.000 1.154 110 G CA 1.091 46.246 45.100 0.092 0.000 0.767 110 G HN 0.459 nan 8.290 nan 0.000 0.552 111 V N 1.583 121.481 119.914 -0.026 0.000 2.343 111 V HA -0.113 4.007 4.120 -0.001 0.000 0.247 111 V C 3.303 179.426 176.094 0.048 0.000 1.051 111 V CA 1.841 64.060 62.300 -0.135 0.000 1.036 111 V CB -0.961 30.718 31.823 -0.240 0.000 0.654 111 V HN 0.467 nan 8.190 nan 0.000 0.451 112 A N 0.820 123.671 122.820 0.051 0.000 2.024 112 A HA -0.088 4.231 4.320 -0.001 0.000 0.220 112 A C 2.260 179.910 177.584 0.109 0.000 1.164 112 A CA 1.714 53.790 52.037 0.065 0.000 0.643 112 A CB -0.978 18.039 19.000 0.029 0.000 0.806 112 A HN 0.573 nan 8.150 nan 0.000 0.451 113 G N -2.199 106.694 108.800 0.155 0.000 2.848 113 G HA2 0.086 4.046 3.960 -0.001 0.000 0.208 113 G HA3 0.086 4.046 3.960 -0.001 0.000 0.208 113 G C 0.509 175.461 174.900 0.087 0.000 1.152 113 G CA -0.067 45.096 45.100 0.105 0.000 0.789 113 G HN 0.451 nan 8.290 nan 0.000 0.531 114 F N 1.805 121.739 119.950 -0.027 0.000 2.913 114 F HA 0.156 4.682 4.527 -0.002 0.000 0.306 114 F C 2.072 177.854 175.800 -0.030 0.000 1.205 114 F CA -0.407 57.577 58.000 -0.028 0.000 1.359 114 F CB -0.045 38.922 39.000 -0.054 0.000 1.260 114 F HN -0.025 nan 8.300 nan 0.000 0.545 115 T N -0.371 114.227 114.554 0.073 0.000 2.620 115 T HA -0.279 4.071 4.350 -0.001 0.000 0.267 115 T C 1.980 176.693 174.700 0.022 0.000 1.044 115 T CA 1.842 63.964 62.100 0.037 0.000 1.161 115 T CB -0.114 68.760 68.868 0.008 0.000 0.862 115 T HN 0.385 nan 8.240 nan 0.000 0.438 116 N N 0.724 119.427 118.700 0.005 0.000 2.171 116 N HA 0.003 4.743 4.740 -0.001 0.000 0.184 116 N C 2.256 177.771 175.510 0.007 0.000 1.021 116 N CA 0.995 54.042 53.050 -0.005 0.000 0.854 116 N CB -0.498 37.976 38.487 -0.022 0.000 0.994 116 N HN 0.285 nan 8.380 nan 0.000 0.426 117 S N 1.320 117.046 115.700 0.044 0.000 2.368 117 S HA -0.038 4.432 4.470 -0.001 0.000 0.225 117 S C 1.951 176.544 174.600 -0.012 0.000 1.030 117 S CA 0.511 58.735 58.200 0.040 0.000 0.999 117 S CB -0.121 63.162 63.200 0.139 0.000 0.844 117 S HN 0.136 nan 8.310 nan 0.000 0.459 118 I N 2.001 122.581 120.570 0.017 0.000 2.151 118 I HA -0.181 3.989 4.170 -0.001 0.000 0.243 118 I C 2.460 178.567 176.117 -0.017 0.000 1.080 118 I CA 1.341 62.639 61.300 -0.004 0.000 1.339 118 I CB -1.157 36.859 38.000 0.027 0.000 1.039 118 I HN 0.269 nan 8.210 nan 0.000 0.409 119 R N 0.166 120.658 120.500 -0.014 0.000 2.073 119 R HA -0.175 4.165 4.340 -0.001 0.000 0.234 119 R C 2.332 178.598 176.300 -0.057 0.000 1.134 119 R CA 1.615 57.698 56.100 -0.029 0.000 0.952 119 R CB -0.199 30.087 30.300 -0.025 0.000 0.850 119 R HN 0.250 nan 8.270 nan 0.000 0.433 120 M N 0.466 120.029 119.600 -0.061 0.000 2.159 120 M HA -0.173 4.306 4.480 -0.001 0.000 0.263 120 M C 2.246 178.461 176.300 -0.142 0.000 1.063 120 M CA 1.512 56.754 55.300 -0.095 0.000 1.110 120 M CB -0.134 32.425 32.600 -0.067 0.000 1.374 120 M HN 0.195 nan 8.290 nan 0.000 0.411 121 L N -0.525 120.646 121.223 -0.087 0.000 2.046 121 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 121 L C 2.600 179.429 176.870 -0.068 0.000 1.077 121 L CA 1.375 56.198 54.840 -0.029 0.000 0.747 121 L CB -0.595 41.458 42.059 -0.010 0.000 0.896 121 L HN 0.317 nan 8.230 nan 0.000 0.432 122 Q N 0.044 119.812 119.800 -0.053 0.000 2.170 122 Q HA -0.236 4.104 4.340 -0.001 0.000 0.203 122 Q C 2.039 177.971 176.000 -0.114 0.000 0.976 122 Q CA 1.559 57.336 55.803 -0.043 0.000 0.858 122 Q CB 0.023 28.747 28.738 -0.024 0.000 0.907 122 Q HN 0.478 nan 8.270 nan 0.000 0.433 123 Q N -0.200 119.495 119.800 -0.175 0.000 2.451 123 Q HA 0.033 4.373 4.340 -0.001 0.000 0.206 123 Q C -0.416 175.363 176.000 -0.369 0.000 0.947 123 Q CA 0.390 56.067 55.803 -0.211 0.000 0.937 123 Q CB 0.411 29.044 28.738 -0.176 0.000 1.025 123 Q HN 0.265 nan 8.270 nan 0.000 0.511 124 K N 0.457 120.491 120.400 -0.611 0.000 3.167 124 K HA -0.179 4.141 4.320 -0.001 0.000 0.272 124 K C -0.701 175.132 176.600 -1.278 0.000 1.137 124 K CA 0.450 55.944 56.287 -1.322 0.000 0.800 124 K CB -1.318 30.637 32.500 -0.908 0.000 1.253 124 K HN 0.232 nan 8.250 nan 0.000 0.497 125 R N 0.371 120.408 120.500 -0.772 0.000 3.070 125 R HA 0.104 4.443 4.340 -0.001 0.000 0.252 125 R C 0.696 176.847 176.300 -0.248 0.000 1.370 125 R CA -0.396 55.446 56.100 -0.430 0.000 1.482 125 R CB -0.141 30.021 30.300 -0.230 0.000 1.220 125 R HN 0.285 nan 8.270 nan 0.000 0.622 126 W N 0.779 122.081 121.300 0.004 0.000 2.304 126 W HA -0.239 4.421 4.660 0.000 0.000 0.315 126 W C 1.215 177.747 176.519 0.022 0.000 1.233 126 W CA 0.610 57.966 57.345 0.019 0.000 1.261 126 W CB -0.126 29.355 29.460 0.035 0.000 1.150 126 W HN 0.370 nan 8.180 nan 0.000 0.494 127 D N 0.089 120.610 120.400 0.202 0.000 2.117 127 D HA -0.147 4.493 4.640 -0.001 0.000 0.198 127 D C 1.889 178.237 176.300 0.079 0.000 0.982 127 D CA 1.499 55.575 54.000 0.126 0.000 0.828 127 D CB -0.550 40.302 40.800 0.087 0.000 0.967 127 D HN 0.279 nan 8.370 nan 0.000 0.464 128 E N 0.496 120.721 120.200 0.042 0.000 2.077 128 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 128 E C 2.102 178.717 176.600 0.024 0.000 0.989 128 E CA 0.982 57.389 56.400 0.012 0.000 0.800 128 E CB -0.090 29.595 29.700 -0.024 0.000 0.746 128 E HN 0.210 nan 8.360 nan 0.000 0.452 129 A N 1.768 124.613 122.820 0.041 0.000 1.877 129 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 129 A C 2.460 180.091 177.584 0.077 0.000 1.186 129 A CA 1.842 53.905 52.037 0.044 0.000 0.620 129 A CB -0.783 18.247 19.000 0.050 0.000 0.822 129 A HN 0.296 nan 8.150 nan 0.000 0.443 130 A N -0.693 122.199 122.820 0.121 0.000 1.917 130 A HA -0.063 4.257 4.320 -0.001 0.000 0.219 130 A C 2.243 179.866 177.584 0.065 0.000 1.182 130 A CA 1.990 54.106 52.037 0.132 0.000 0.633 130 A CB -0.958 18.130 19.000 0.146 0.000 0.819 130 A HN 0.433 nan 8.150 nan 0.000 0.448 131 V N 0.931 120.865 119.914 0.032 0.000 2.427 131 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 131 V C 2.465 178.547 176.094 -0.021 0.000 1.051 131 V CA 2.009 64.299 62.300 -0.017 0.000 1.048 131 V CB -0.869 30.947 31.823 -0.011 0.000 0.666 131 V HN 0.755 nan 8.190 nan 0.000 0.456 132 N N 0.202 118.911 118.700 0.015 0.000 2.188 132 N HA -0.111 4.629 4.740 -0.001 0.000 0.184 132 N C 1.885 177.443 175.510 0.080 0.000 1.018 132 N CA 1.183 54.247 53.050 0.023 0.000 0.858 132 N CB -0.015 38.485 38.487 0.022 0.000 0.989 132 N HN 0.421 nan 8.380 nan 0.000 0.426 133 L N 0.844 122.156 121.223 0.148 0.000 2.131 133 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 133 L C 2.448 179.512 176.870 0.323 0.000 1.092 133 L CA 1.154 56.203 54.840 0.348 0.000 0.759 133 L CB -0.316 41.997 42.059 0.423 0.000 0.903 133 L HN 0.165 nan 8.230 nan 0.000 0.435 134 A N -0.638 122.179 122.820 -0.004 0.000 2.119 134 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 134 A C 1.264 178.706 177.584 -0.238 0.000 1.153 134 A CA 0.701 52.476 52.037 -0.436 0.000 0.692 134 A CB -0.251 18.171 19.000 -0.963 0.000 0.799 134 A HN 0.261 nan 8.150 nan 0.000 0.458 135 K N 1.788 122.158 120.400 -0.050 0.000 2.502 135 K HA 0.251 4.571 4.320 -0.001 0.000 0.244 135 K C -0.625 176.004 176.600 0.048 0.000 1.249 135 K CA 0.203 56.484 56.287 -0.011 0.000 1.193 135 K CB -0.125 32.358 32.500 -0.029 0.000 1.674 135 K HN 0.504 nan 8.250 nan 0.000 0.302 136 S N -1.161 114.631 115.700 0.154 0.000 2.570 136 S HA 0.286 4.756 4.470 -0.001 0.000 0.270 136 S C 0.533 175.294 174.600 0.269 0.000 1.149 136 S CA -1.160 57.162 58.200 0.204 0.000 0.837 136 S CB 2.014 65.464 63.200 0.417 0.000 1.124 136 S HN 0.462 nan 8.310 nan 0.000 0.465 137 R N -0.272 120.369 120.500 0.235 0.000 2.081 137 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 137 R C 1.889 178.370 176.300 0.301 0.000 1.131 137 R CA 2.010 58.241 56.100 0.217 0.000 0.960 137 R CB -0.501 29.908 30.300 0.182 0.000 0.856 137 R HN 0.786 nan 8.270 nan 0.000 0.436 138 W N 0.801 122.238 121.300 0.227 0.000 2.301 138 W HA -0.337 4.323 4.660 0.001 0.000 0.325 138 W C 1.910 178.556 176.519 0.212 0.000 1.250 138 W CA 2.087 59.579 57.345 0.244 0.000 1.261 138 W CB -1.147 28.533 29.460 0.367 0.000 1.157 138 W HN 0.214 nan 8.180 nan 0.000 0.473 139 Y N 1.611 121.869 120.300 -0.070 0.000 2.145 139 Y HA -0.297 4.253 4.550 -0.000 0.000 0.286 139 Y C 2.558 178.360 175.900 -0.164 0.000 1.145 139 Y CA 2.681 60.588 58.100 -0.322 0.000 1.148 139 Y CB -0.949 37.438 38.460 -0.122 0.000 0.981 139 Y HN -0.022 nan 8.280 nan 0.000 0.507 140 N N -0.149 118.574 118.700 0.038 0.000 2.104 140 N HA -0.192 4.547 4.740 -0.001 0.000 0.190 140 N C 1.599 177.051 175.510 -0.097 0.000 1.024 140 N CA 1.642 54.675 53.050 -0.027 0.000 0.853 140 N CB -0.233 38.300 38.487 0.076 0.000 1.008 140 N HN 0.531 nan 8.380 nan 0.000 0.424 141 Q N -0.164 119.612 119.800 -0.041 0.000 2.187 141 Q HA -0.009 4.331 4.340 -0.001 0.000 0.199 141 Q C 0.726 176.672 176.000 -0.089 0.000 0.957 141 Q CA 0.950 56.733 55.803 -0.034 0.000 0.857 141 Q CB -0.078 28.684 28.738 0.040 0.000 0.929 141 Q HN 0.443 nan 8.270 nan 0.000 0.453 142 T N -2.247 112.202 114.554 -0.174 0.000 3.418 142 T HA 0.293 4.642 4.350 -0.001 0.000 0.315 142 T C -2.419 172.037 174.700 -0.408 0.000 1.447 142 T CA -1.522 60.454 62.100 -0.207 0.000 1.641 142 T CB 1.413 70.231 68.868 -0.085 0.000 0.904 142 T HN -0.140 nan 8.240 nan 0.000 0.640 143 P HA -0.058 nan 4.420 nan 0.000 0.217 143 P C 1.235 178.253 177.300 -0.470 0.000 1.150 143 P CA 1.026 63.683 63.100 -0.738 0.000 0.832 143 P CB 0.208 31.516 31.700 -0.653 0.000 0.787 144 N N -0.337 118.192 118.700 -0.284 0.000 2.142 144 N HA -0.121 4.619 4.740 -0.001 0.000 0.186 144 N C 1.964 177.378 175.510 -0.161 0.000 1.023 144 N CA 0.874 53.811 53.050 -0.188 0.000 0.852 144 N CB -0.787 37.620 38.487 -0.134 0.000 0.998 144 N HN 0.106 nan 8.380 nan 0.000 0.424 145 R N 0.868 121.284 120.500 -0.140 0.000 2.066 145 R HA 0.001 4.340 4.340 -0.001 0.000 0.232 145 R C 1.903 178.164 176.300 -0.064 0.000 1.131 145 R CA 1.313 57.383 56.100 -0.050 0.000 0.955 145 R CB -0.288 30.035 30.300 0.038 0.000 0.851 145 R HN 0.176 nan 8.270 nan 0.000 0.432 146 A N 1.371 124.004 122.820 -0.311 0.000 1.908 146 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 146 A C 2.087 179.573 177.584 -0.164 0.000 1.181 146 A CA 1.807 53.480 52.037 -0.607 0.000 0.627 146 A CB -0.394 17.846 19.000 -1.267 0.000 0.818 146 A HN 0.338 nan 8.150 nan 0.000 0.445 147 K N -0.786 119.561 120.400 -0.090 0.000 2.147 147 K HA -0.111 4.209 4.320 -0.001 0.000 0.205 147 K C 2.331 178.949 176.600 0.029 0.000 1.049 147 K CA 1.398 57.711 56.287 0.044 0.000 0.936 147 K CB -0.141 32.362 32.500 0.006 0.000 0.722 147 K HN 0.430 nan 8.250 nan 0.000 0.446 148 R N 0.008 120.491 120.500 -0.028 0.000 2.066 148 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 148 R C 2.232 178.616 176.300 0.140 0.000 1.131 148 R CA 1.259 57.315 56.100 -0.074 0.000 0.955 148 R CB -0.339 29.744 30.300 -0.362 0.000 0.851 148 R HN 0.013 nan 8.270 nan 0.000 0.432 149 V N 1.415 121.475 119.914 0.244 0.000 2.358 149 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 149 V C 2.262 178.519 176.094 0.271 0.000 1.047 149 V CA 1.652 64.131 62.300 0.298 0.000 1.035 149 V CB -0.366 31.758 31.823 0.500 0.000 0.658 149 V HN 0.278 nan 8.190 nan 0.000 0.452 150 I N -0.121 120.664 120.570 0.359 0.000 2.226 150 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 150 I C 2.555 178.824 176.117 0.252 0.000 1.100 150 I CA 1.816 63.351 61.300 0.391 0.000 1.374 150 I CB -0.572 37.609 38.000 0.301 0.000 1.057 150 I HN 0.308 nan 8.210 nan 0.000 0.413 151 T N 0.075 114.717 114.554 0.148 0.000 2.746 151 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 151 T C 1.888 176.604 174.700 0.026 0.000 1.039 151 T CA 2.052 64.200 62.100 0.080 0.000 1.142 151 T CB -0.296 68.600 68.868 0.045 0.000 0.866 151 T HN 0.393 nan 8.240 nan 0.000 0.444 152 T N 1.428 115.984 114.554 0.002 0.000 2.684 152 T HA -0.062 4.287 4.350 -0.001 0.000 0.267 152 T C 1.602 176.153 174.700 -0.249 0.000 1.036 152 T CA 1.238 63.233 62.100 -0.176 0.000 1.148 152 T CB -0.572 68.169 68.868 -0.212 0.000 0.863 152 T HN 0.390 nan 8.240 nan 0.000 0.436 153 F N 0.824 120.722 119.950 -0.088 0.000 2.146 153 F HA 0.028 4.555 4.527 0.000 0.000 0.298 153 F C 2.790 178.467 175.800 -0.205 0.000 1.096 153 F CA 0.792 58.710 58.000 -0.137 0.000 1.275 153 F CB -0.106 38.920 39.000 0.044 0.000 1.008 153 F HN -0.048 nan 8.300 nan 0.000 0.480 154 R N 0.273 120.863 120.500 0.149 0.000 2.081 154 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 154 R C 2.116 178.359 176.300 -0.095 0.000 1.131 154 R CA 2.058 58.223 56.100 0.109 0.000 0.960 154 R CB -0.421 29.958 30.300 0.131 0.000 0.856 154 R HN 0.354 nan 8.270 nan 0.000 0.436 155 T N -4.369 110.093 114.554 -0.154 0.000 3.037 155 T HA 0.192 4.542 4.350 -0.001 0.000 0.252 155 T C 1.300 175.804 174.700 -0.328 0.000 1.073 155 T CA 0.502 62.482 62.100 -0.199 0.000 1.091 155 T CB 0.570 69.371 68.868 -0.111 0.000 0.935 155 T HN 0.399 nan 8.240 nan 0.000 0.488 156 G N 1.863 110.404 108.800 -0.433 0.000 2.179 156 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.257 156 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.257 156 G C 0.233 174.881 174.900 -0.421 0.000 1.010 156 G CA 0.823 45.635 45.100 -0.481 0.000 0.736 156 G HN 1.257 nan 8.290 nan 0.000 0.513 157 T N -4.569 109.764 114.554 -0.369 0.000 2.926 157 T HA 0.591 4.941 4.350 -0.001 0.000 0.289 157 T C 0.354 174.851 174.700 -0.338 0.000 1.054 157 T CA -0.588 61.333 62.100 -0.298 0.000 1.015 157 T CB 1.486 70.290 68.868 -0.108 0.000 1.167 157 T HN 0.294 nan 8.240 nan 0.000 0.526 158 W N 0.332 121.635 121.300 0.005 0.000 3.325 158 W HA 0.251 4.911 4.660 -0.000 0.000 0.370 158 W C 0.896 177.478 176.519 0.105 0.000 1.169 158 W CA -0.596 56.788 57.345 0.065 0.000 1.874 158 W CB 0.150 29.630 29.460 0.033 0.000 1.076 158 W HN 0.756 nan 8.180 nan 0.000 0.684 159 D N 0.939 121.463 120.400 0.207 0.000 2.149 159 D HA -0.252 4.388 4.640 -0.001 0.000 0.194 159 D C 2.231 178.605 176.300 0.124 0.000 1.001 159 D CA 1.930 56.014 54.000 0.140 0.000 0.849 159 D CB -0.612 40.226 40.800 0.064 0.000 0.939 159 D HN 0.197 nan 8.370 nan 0.000 0.449 160 A N -0.615 122.272 122.820 0.111 0.000 2.125 160 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 160 A C 1.324 178.790 177.584 -0.198 0.000 1.156 160 A CA 0.946 52.948 52.037 -0.059 0.000 0.671 160 A CB -0.590 18.325 19.000 -0.141 0.000 0.794 160 A HN 0.334 nan 8.150 nan 0.000 0.459 161 Y N -0.970 119.408 120.300 0.130 0.000 2.481 161 Y HA 0.164 4.713 4.550 -0.001 0.000 0.247 161 Y C 1.866 177.801 175.900 0.059 0.000 1.151 161 Y CA -0.323 57.836 58.100 0.098 0.000 1.238 161 Y CB 0.425 38.967 38.460 0.138 0.000 1.179 161 Y HN 0.116 nan 8.280 nan 0.000 0.524 162 K N 0.802 121.307 120.400 0.176 0.000 2.127 162 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 162 K C 0.293 176.929 176.600 0.060 0.000 1.047 162 K CA 1.494 57.849 56.287 0.112 0.000 0.927 162 K CB -0.081 32.481 32.500 0.105 0.000 0.716 162 K HN 0.481 nan 8.250 nan 0.000 0.450 163 N N 0.024 118.746 118.700 0.037 0.000 2.194 163 N HA 0.129 4.869 4.740 -0.001 0.000 0.231 163 N C 0.414 175.930 175.510 0.010 0.000 1.247 163 N CA -0.046 53.015 53.050 0.018 0.000 0.884 163 N CB 0.810 39.303 38.487 0.009 0.000 1.146 163 N HN 0.027 nan 8.380 nan 0.000 0.516 164 L N 0.000 121.234 121.223 0.018 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.848 54.840 0.014 0.000 0.813 164 L CB 0.000 42.070 42.059 0.018 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502