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 1k44_1_F DATA FIRST_RESID 2 DATA SEQUENCE TERTLVLIKP DGIERQLIGE IISRIERKGL TIAALQLRTV SAELASQHYA DATA SEQUENCE EHEGKPFFGS LLEFITSGPV VAAIVEGTRA IAAVRQLAGG TDPVQAAAPG DATA SEQUENCE TIRGDFALET QFNLVHGSDS AESAQREIAL WFPGA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.695 174.700 -0.009 0.000 1.109 2 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 2 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 3 E N 2.372 122.566 120.200 -0.009 0.000 2.302 3 E HA 0.841 5.191 4.350 0.000 0.000 0.255 3 E C -0.295 176.297 176.600 -0.014 0.000 1.099 3 E CA -1.228 55.167 56.400 -0.008 0.000 0.929 3 E CB 1.767 31.464 29.700 -0.005 0.000 1.203 3 E HN 0.259 nan 8.360 nan 0.000 0.459 4 R N -0.661 119.832 120.500 -0.012 0.000 2.725 4 R HA 0.536 4.876 4.340 0.000 0.000 0.277 4 R C -1.198 175.095 176.300 -0.011 0.000 0.987 4 R CA -0.488 55.601 56.100 -0.019 0.000 0.901 4 R CB 2.520 32.807 30.300 -0.021 0.000 1.207 4 R HN 0.569 nan 8.270 nan 0.000 0.463 5 T N 1.245 115.787 114.554 -0.020 0.000 2.883 5 T HA 0.514 4.864 4.350 0.000 0.000 0.301 5 T C -1.830 172.860 174.700 -0.017 0.000 1.158 5 T CA -0.645 61.446 62.100 -0.015 0.000 1.007 5 T CB 1.286 70.134 68.868 -0.033 0.000 1.186 5 T HN 0.317 nan 8.240 nan 0.000 0.499 6 L N 3.700 124.923 121.223 -0.000 0.000 2.309 6 L HA 0.835 5.175 4.340 0.000 0.000 0.282 6 L C -1.172 175.658 176.870 -0.066 0.000 1.036 6 L CA -0.250 54.593 54.840 0.006 0.000 0.806 6 L CB 1.352 43.458 42.059 0.078 0.000 1.220 6 L HN 0.470 nan 8.230 nan 0.000 0.429 7 V N 6.282 126.151 119.914 -0.075 0.000 2.540 7 V HA 0.494 4.615 4.120 0.000 0.000 0.302 7 V C -0.369 175.651 176.094 -0.122 0.000 1.035 7 V CA -0.573 61.670 62.300 -0.094 0.000 0.873 7 V CB 1.792 33.575 31.823 -0.068 0.000 0.992 7 V HN 0.604 nan 8.190 nan 0.000 0.428 8 L N 5.447 126.610 121.223 -0.099 0.000 2.362 8 L HA 0.615 4.955 4.340 0.000 0.000 0.275 8 L C -0.813 176.024 176.870 -0.054 0.000 0.998 8 L CA -0.522 54.214 54.840 -0.173 0.000 0.820 8 L CB 2.233 44.134 42.059 -0.263 0.000 1.270 8 L HN 0.505 nan 8.230 nan 0.000 0.415 9 I N 3.754 124.286 120.570 -0.063 0.000 2.330 9 I HA 0.234 4.404 4.170 0.000 0.000 0.286 9 I C 0.150 176.266 176.117 -0.001 0.000 1.025 9 I CA -0.596 60.699 61.300 -0.009 0.000 1.197 9 I CB 1.092 39.080 38.000 -0.020 0.000 1.358 9 I HN 0.546 nan 8.210 nan 0.000 0.467 10 K N 6.830 127.269 120.400 0.065 0.000 2.187 10 K HA 0.141 4.461 4.320 0.000 0.000 0.247 10 K C -1.585 175.042 176.600 0.045 0.000 1.019 10 K CA -1.148 55.191 56.287 0.086 0.000 0.893 10 K CB 0.144 32.812 32.500 0.280 0.000 1.025 10 K HN 0.210 nan 8.250 nan 0.000 0.500 11 P HA -0.255 nan 4.420 nan 0.000 0.217 11 P C 0.577 177.902 177.300 0.041 0.000 1.151 11 P CA 1.568 64.615 63.100 -0.089 0.000 0.849 11 P CB 0.029 31.540 31.700 -0.315 0.000 0.787 12 D N -1.153 119.376 120.400 0.215 0.000 2.178 12 D HA -0.092 4.548 4.640 0.000 0.000 0.202 12 D C 2.149 178.500 176.300 0.085 0.000 0.974 12 D CA 1.621 55.729 54.000 0.180 0.000 0.841 12 D CB -1.471 39.518 40.800 0.315 0.000 0.953 12 D HN 0.168 nan 8.370 nan 0.000 0.478 13 G N 0.893 109.747 108.800 0.091 0.000 2.422 13 G HA2 -0.098 3.862 3.960 0.000 0.000 0.218 13 G HA3 -0.098 3.862 3.960 0.000 0.000 0.218 13 G C 1.902 176.789 174.900 -0.021 0.000 1.140 13 G CA 0.412 45.526 45.100 0.023 0.000 0.775 13 G HN 0.308 nan 8.290 nan 0.000 0.545 14 I N 0.178 120.742 120.570 -0.011 0.000 2.286 14 I HA -0.069 4.101 4.170 0.000 0.000 0.245 14 I C 2.591 178.688 176.117 -0.033 0.000 1.104 14 I CA 1.094 62.377 61.300 -0.028 0.000 1.397 14 I CB -0.200 37.785 38.000 -0.026 0.000 1.072 14 I HN 0.252 nan 8.210 nan 0.000 0.417 15 E N 1.412 121.597 120.200 -0.026 0.000 2.204 15 E HA -0.192 4.158 4.350 0.000 0.000 0.195 15 E C 1.896 178.471 176.600 -0.041 0.000 0.990 15 E CA 0.949 57.329 56.400 -0.033 0.000 0.821 15 E CB 0.156 29.837 29.700 -0.032 0.000 0.750 15 E HN 0.388 nan 8.360 nan 0.000 0.477 16 R N 0.042 120.514 120.500 -0.047 0.000 2.334 16 R HA 0.073 4.413 4.340 0.000 0.000 0.220 16 R C -0.187 176.062 176.300 -0.085 0.000 0.917 16 R CA 0.190 56.253 56.100 -0.061 0.000 1.073 16 R CB 0.217 30.480 30.300 -0.061 0.000 1.056 16 R HN 0.177 nan 8.270 nan 0.000 0.506 17 Q N 0.150 119.904 119.800 -0.076 0.000 2.460 17 Q HA -0.173 4.168 4.340 0.000 0.000 0.311 17 Q C -0.161 175.763 176.000 -0.127 0.000 1.396 17 Q CA 0.375 56.129 55.803 -0.082 0.000 0.838 17 Q CB -1.523 27.176 28.738 -0.064 0.000 1.140 17 Q HN 0.404 nan 8.270 nan 0.000 0.415 18 L N -0.774 120.359 121.223 -0.150 0.000 3.014 18 L HA 0.244 4.584 4.340 0.000 0.000 0.263 18 L C 1.541 178.324 176.870 -0.145 0.000 1.207 18 L CA -0.265 54.440 54.840 -0.225 0.000 1.017 18 L CB 0.143 41.989 42.059 -0.354 0.000 1.360 18 L HN 0.390 nan 8.230 nan 0.000 0.560 19 I N 0.500 121.015 120.570 -0.091 0.000 2.099 19 I HA -0.223 3.947 4.170 0.000 0.000 0.239 19 I C 2.582 178.669 176.117 -0.051 0.000 1.066 19 I CA 1.933 63.199 61.300 -0.058 0.000 1.324 19 I CB -0.570 37.405 38.000 -0.041 0.000 1.037 19 I HN 0.371 nan 8.210 nan 0.000 0.401 20 G N 0.205 108.976 108.800 -0.049 0.000 2.418 20 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 20 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 20 G C 1.501 176.382 174.900 -0.033 0.000 1.158 20 G CA 1.077 46.156 45.100 -0.034 0.000 0.771 20 G HN 0.364 nan 8.290 nan 0.000 0.545 21 E N 0.786 120.951 120.200 -0.058 0.000 2.038 21 E HA -0.128 4.222 4.350 0.000 0.000 0.195 21 E C 2.423 179.019 176.600 -0.006 0.000 1.000 21 E CA 1.130 57.505 56.400 -0.040 0.000 0.803 21 E CB -0.448 29.169 29.700 -0.138 0.000 0.750 21 E HN 0.503 nan 8.360 nan 0.000 0.448 22 I N 0.133 120.682 120.570 -0.035 0.000 2.226 22 I HA -0.255 3.915 4.170 0.000 0.000 0.245 22 I C 2.362 178.482 176.117 0.005 0.000 1.100 22 I CA 1.087 62.388 61.300 0.001 0.000 1.374 22 I CB -0.266 37.725 38.000 -0.015 0.000 1.057 22 I HN 0.186 nan 8.210 nan 0.000 0.413 23 I N -0.144 120.421 120.570 -0.008 0.000 2.252 23 I HA -0.252 3.918 4.170 0.000 0.000 0.245 23 I C 2.645 178.762 176.117 0.000 0.000 1.102 23 I CA 1.047 62.343 61.300 -0.007 0.000 1.385 23 I CB -0.271 37.722 38.000 -0.012 0.000 1.064 23 I HN 0.129 nan 8.210 nan 0.000 0.414 24 S N 0.585 116.288 115.700 0.005 0.000 2.365 24 S HA -0.195 4.275 4.470 0.000 0.000 0.225 24 S C 2.051 176.662 174.600 0.018 0.000 1.039 24 S CA 1.350 59.557 58.200 0.011 0.000 1.033 24 S CB -0.277 62.934 63.200 0.017 0.000 0.887 24 S HN 0.372 nan 8.310 nan 0.000 0.447 25 R N 0.409 120.927 120.500 0.030 0.000 2.105 25 R HA -0.022 4.319 4.340 0.000 0.000 0.239 25 R C 2.168 178.479 176.300 0.018 0.000 1.135 25 R CA 1.286 57.406 56.100 0.034 0.000 0.967 25 R CB -0.527 29.806 30.300 0.056 0.000 0.861 25 R HN 0.436 nan 8.270 nan 0.000 0.442 26 I N 0.694 121.270 120.570 0.010 0.000 2.286 26 I HA -0.207 3.963 4.170 0.000 0.000 0.245 26 I C 2.098 178.213 176.117 -0.003 0.000 1.104 26 I CA 1.310 62.610 61.300 -0.000 0.000 1.397 26 I CB -0.229 37.766 38.000 -0.008 0.000 1.072 26 I HN 0.183 nan 8.210 nan 0.000 0.417 27 E N 1.006 121.204 120.200 -0.002 0.000 2.077 27 E HA -0.242 4.109 4.350 0.000 0.000 0.193 27 E C 2.202 178.801 176.600 -0.001 0.000 0.989 27 E CA 1.248 57.646 56.400 -0.004 0.000 0.800 27 E CB -0.147 29.551 29.700 -0.004 0.000 0.746 27 E HN 0.524 nan 8.360 nan 0.000 0.452 28 R N 1.072 121.574 120.500 0.003 0.000 2.235 28 R HA -0.044 4.296 4.340 0.000 0.000 0.213 28 R C 1.934 178.235 176.300 0.003 0.000 1.059 28 R CA 1.154 57.257 56.100 0.004 0.000 0.997 28 R CB -0.097 30.208 30.300 0.009 0.000 0.884 28 R HN -0.119 nan 8.270 nan 0.000 0.462 29 K N 0.649 121.050 120.400 0.002 0.000 2.365 29 K HA 0.025 4.345 4.320 0.000 0.000 0.199 29 K C 0.971 177.569 176.600 -0.003 0.000 1.045 29 K CA 1.241 57.528 56.287 -0.000 0.000 0.962 29 K CB -0.002 32.498 32.500 -0.000 0.000 0.759 29 K HN 0.471 nan 8.250 nan 0.000 0.469 30 G N -0.494 108.304 108.800 -0.005 0.000 2.179 30 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 30 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 30 G C -0.183 174.711 174.900 -0.010 0.000 0.990 30 G CA 0.144 45.240 45.100 -0.007 0.000 0.646 30 G HN 0.177 nan 8.290 nan 0.000 0.517 31 L N 1.397 122.614 121.223 -0.012 0.000 2.421 31 L HA 0.716 5.056 4.340 0.000 0.000 0.263 31 L C 1.131 177.990 176.870 -0.020 0.000 1.122 31 L CA -0.064 54.766 54.840 -0.017 0.000 0.804 31 L CB 1.442 43.490 42.059 -0.019 0.000 1.150 31 L HN 0.351 nan 8.230 nan 0.000 0.457 32 T N -1.265 113.274 114.554 -0.025 0.000 2.885 32 T HA 0.605 4.955 4.350 0.000 0.000 0.285 32 T C -0.479 174.197 174.700 -0.040 0.000 1.019 32 T CA -0.721 61.362 62.100 -0.029 0.000 1.010 32 T CB 1.498 70.349 68.868 -0.028 0.000 1.022 32 T HN 0.169 nan 8.240 nan 0.000 0.466 33 I N 3.174 123.720 120.570 -0.041 0.000 2.308 33 I HA 0.428 4.598 4.170 0.000 0.000 0.293 33 I C 1.311 177.386 176.117 -0.069 0.000 1.078 33 I CA -0.393 60.875 61.300 -0.054 0.000 1.292 33 I CB 0.683 38.658 38.000 -0.041 0.000 1.423 33 I HN 0.985 nan 8.210 nan 0.000 0.493 34 A N 5.132 127.892 122.820 -0.100 0.000 2.030 34 A HA 0.677 4.998 4.320 0.000 0.000 0.215 34 A C 1.019 178.505 177.584 -0.163 0.000 1.164 34 A CA 0.932 52.898 52.037 -0.117 0.000 0.697 34 A CB 0.073 18.998 19.000 -0.125 0.000 0.827 34 A HN 0.667 nan 8.150 nan 0.000 0.457 35 A N -1.037 121.648 122.820 -0.225 0.000 2.520 35 A HA 0.670 4.990 4.320 0.000 0.000 0.298 35 A C -1.579 175.914 177.584 -0.151 0.000 1.051 35 A CA -0.370 51.494 52.037 -0.287 0.000 0.690 35 A CB 1.270 19.809 19.000 -0.769 0.000 1.281 35 A HN 0.866 nan 8.150 nan 0.000 0.402 36 L N 0.964 122.187 121.223 -0.001 0.000 2.505 36 L HA 0.725 5.065 4.340 0.000 0.000 0.266 36 L C -0.885 176.073 176.870 0.147 0.000 0.954 36 L CA 0.208 55.093 54.840 0.076 0.000 0.852 36 L CB 2.022 44.096 42.059 0.024 0.000 1.282 36 L HN 0.896 nan 8.230 nan 0.000 0.403 37 Q N 3.706 123.616 119.800 0.183 0.000 2.327 37 Q HA 0.474 4.814 4.340 0.000 0.000 0.265 37 Q C -2.122 173.928 176.000 0.084 0.000 0.993 37 Q CA -0.755 55.135 55.803 0.145 0.000 0.885 37 Q CB 2.319 31.181 28.738 0.206 0.000 1.379 37 Q HN 0.724 nan 8.270 nan 0.000 0.408 38 L N 4.301 125.555 121.223 0.051 0.000 2.292 38 L HA 0.678 5.018 4.340 0.000 0.000 0.284 38 L C -1.184 175.703 176.870 0.029 0.000 1.065 38 L CA 0.457 55.314 54.840 0.029 0.000 0.806 38 L CB 0.812 42.880 42.059 0.015 0.000 1.175 38 L HN 0.763 nan 8.230 nan 0.000 0.431 39 R N 0.951 121.468 120.500 0.029 0.000 2.712 39 R HA 0.661 5.001 4.340 0.000 0.000 0.272 39 R C -1.112 175.204 176.300 0.026 0.000 1.032 39 R CA -0.430 55.685 56.100 0.025 0.000 0.874 39 R CB 0.285 30.602 30.300 0.027 0.000 1.256 39 R HN 0.523 nan 8.270 nan 0.000 0.468 40 T N -1.081 113.474 114.554 0.003 0.000 2.913 40 T HA 0.591 4.941 4.350 0.000 0.000 0.287 40 T C 0.037 174.727 174.700 -0.018 0.000 1.008 40 T CA -0.810 61.284 62.100 -0.009 0.000 1.067 40 T CB 1.369 70.222 68.868 -0.025 0.000 0.996 40 T HN 0.322 nan 8.240 nan 0.000 0.513 41 V N 2.909 122.808 119.914 -0.025 0.000 2.398 41 V HA 0.453 4.573 4.120 0.000 0.000 0.286 41 V C 0.666 176.704 176.094 -0.094 0.000 1.026 41 V CA -0.948 61.306 62.300 -0.077 0.000 0.868 41 V CB 1.274 33.086 31.823 -0.019 0.000 0.982 41 V HN 1.184 nan 8.190 nan 0.000 0.443 42 S N 3.741 119.360 115.700 -0.135 0.000 2.565 42 S HA 0.465 4.935 4.470 0.000 0.000 0.276 42 S C 1.339 175.885 174.600 -0.091 0.000 1.326 42 S CA 0.009 58.148 58.200 -0.101 0.000 1.045 42 S CB 1.599 64.733 63.200 -0.109 0.000 0.918 42 S HN 1.077 nan 8.310 nan 0.000 0.505 43 A N 2.134 124.921 122.820 -0.055 0.000 1.986 43 A HA -0.156 4.164 4.320 0.000 0.000 0.220 43 A C 2.002 179.569 177.584 -0.028 0.000 1.171 43 A CA 1.699 53.715 52.037 -0.036 0.000 0.640 43 A CB -0.878 18.107 19.000 -0.024 0.000 0.811 43 A HN 0.964 nan 8.150 nan 0.000 0.451 44 E N -0.920 119.254 120.200 -0.043 0.000 2.150 44 E HA -0.155 4.195 4.350 0.000 0.000 0.193 44 E C 1.864 178.421 176.600 -0.070 0.000 0.985 44 E CA 1.161 57.538 56.400 -0.039 0.000 0.814 44 E CB -0.215 29.456 29.700 -0.048 0.000 0.752 44 E HN 0.562 nan 8.360 nan 0.000 0.466 45 L N 0.611 121.749 121.223 -0.141 0.000 2.162 45 L HA 0.129 4.469 4.340 0.000 0.000 0.205 45 L C 2.131 178.881 176.870 -0.200 0.000 1.086 45 L CA 1.520 56.208 54.840 -0.253 0.000 0.778 45 L CB -0.405 41.387 42.059 -0.444 0.000 0.928 45 L HN -0.004 nan 8.230 nan 0.000 0.446 46 A N -1.256 121.503 122.820 -0.101 0.000 1.969 46 A HA -0.101 4.219 4.320 0.000 0.000 0.218 46 A C 2.305 180.003 177.584 0.191 0.000 1.169 46 A CA 1.641 53.711 52.037 0.055 0.000 0.635 46 A CB -0.716 18.339 19.000 0.091 0.000 0.810 46 A HN 0.511 nan 8.150 nan 0.000 0.445 47 S N -0.241 115.549 115.700 0.150 0.000 2.428 47 S HA -0.132 4.338 4.470 0.000 0.000 0.230 47 S C 1.981 176.743 174.600 0.272 0.000 1.014 47 S CA 1.291 59.684 58.200 0.322 0.000 0.957 47 S CB -0.174 63.191 63.200 0.274 0.000 0.784 47 S HN 0.732 nan 8.310 nan 0.000 0.499 48 Q N -0.206 119.664 119.800 0.118 0.000 2.212 48 Q HA 0.002 4.342 4.340 0.000 0.000 0.199 48 Q C 1.983 178.014 176.000 0.051 0.000 0.950 48 Q CA 0.728 56.564 55.803 0.055 0.000 0.863 48 Q CB -0.189 28.538 28.738 -0.018 0.000 0.944 48 Q HN 0.628 nan 8.270 nan 0.000 0.465 49 H N -0.457 118.582 119.070 -0.051 0.000 2.395 49 H HA -0.083 4.473 4.556 0.000 0.000 0.299 49 H C 0.372 175.635 175.328 -0.108 0.000 1.070 49 H CA 1.097 57.085 56.048 -0.099 0.000 1.356 49 H CB 0.382 30.052 29.762 -0.153 0.000 1.401 49 H HN 0.212 nan 8.280 nan 0.000 0.524 50 Y N 0.196 120.611 120.300 0.192 0.000 2.625 50 Y HA 0.335 4.885 4.550 0.000 0.000 0.285 50 Y C 1.969 177.999 175.900 0.217 0.000 1.168 50 Y CA 0.225 58.449 58.100 0.208 0.000 1.250 50 Y CB -0.068 38.631 38.460 0.399 0.000 1.130 50 Y HN 0.256 nan 8.280 nan 0.000 0.526 51 A N -0.136 122.803 122.820 0.199 0.000 2.139 51 A HA -0.194 4.127 4.320 0.000 0.000 0.221 51 A C 2.063 179.596 177.584 -0.085 0.000 1.159 51 A CA 1.606 53.678 52.037 0.058 0.000 0.662 51 A CB -0.133 18.872 19.000 0.009 0.000 0.796 51 A HN 0.337 nan 8.150 nan 0.000 0.463 52 E N 0.580 120.688 120.200 -0.152 0.000 2.085 52 E HA -0.183 4.167 4.350 0.000 0.000 0.194 52 E C 0.602 177.051 176.600 -0.253 0.000 0.994 52 E CA 1.232 57.474 56.400 -0.265 0.000 0.801 52 E CB -0.746 28.700 29.700 -0.424 0.000 0.743 52 E HN 0.818 nan 8.360 nan 0.000 0.453 53 H N 0.582 119.713 119.070 0.102 0.000 2.704 53 H HA 0.176 4.733 4.556 0.000 0.000 0.315 53 H C 1.366 176.441 175.328 -0.422 0.000 1.117 53 H CA 0.112 56.164 56.048 0.007 0.000 1.129 53 H CB 0.122 30.076 29.762 0.319 0.000 1.439 53 H HN 0.157 nan 8.280 nan 0.000 0.528 54 E N 1.608 121.503 120.200 -0.508 0.000 2.097 54 E HA -0.136 4.215 4.350 0.000 0.000 0.196 54 E C 2.251 178.445 176.600 -0.677 0.000 1.000 54 E CA 1.732 57.608 56.400 -0.874 0.000 0.804 54 E CB -0.240 29.196 29.700 -0.440 0.000 0.740 54 E HN 0.555 nan 8.360 nan 0.000 0.454 55 G N -0.135 108.446 108.800 -0.365 0.000 2.486 55 G HA2 -0.045 3.915 3.960 0.000 0.000 0.210 55 G HA3 -0.045 3.915 3.960 0.000 0.000 0.210 55 G C -0.004 174.748 174.900 -0.246 0.000 1.168 55 G CA -0.045 44.906 45.100 -0.248 0.000 0.820 55 G HN 0.191 nan 8.290 nan 0.000 0.544 56 K N 1.342 121.575 120.400 -0.278 0.000 2.604 56 K HA -0.045 4.275 4.320 0.000 0.000 0.278 56 K C -1.606 174.673 176.600 -0.535 0.000 0.975 56 K CA -0.320 55.709 56.287 -0.431 0.000 1.066 56 K CB 0.487 32.596 32.500 -0.652 0.000 0.840 56 K HN 0.017 nan 8.250 nan 0.000 0.491 57 P HA -0.245 nan 4.420 nan 0.000 0.211 57 P C 1.096 178.269 177.300 -0.212 0.000 1.181 57 P CA 1.564 64.527 63.100 -0.227 0.000 0.929 57 P CB -0.136 31.514 31.700 -0.082 0.000 0.789 58 F N -1.718 118.250 119.950 0.029 0.000 2.236 58 F HA -0.176 4.351 4.527 0.000 0.000 0.302 58 F C 2.085 177.912 175.800 0.044 0.000 1.073 58 F CA 0.453 58.454 58.000 0.002 0.000 1.336 58 F CB -2.208 36.750 39.000 -0.071 0.000 1.040 58 F HN -0.149 nan 8.300 nan 0.000 0.507 59 F N 2.096 121.873 119.950 -0.287 0.000 2.167 59 F HA -0.248 4.279 4.527 -0.000 0.000 0.301 59 F C 2.341 178.167 175.800 0.043 0.000 1.066 59 F CA 1.634 59.609 58.000 -0.043 0.000 1.285 59 F CB -0.741 38.180 39.000 -0.132 0.000 1.032 59 F HN 0.122 nan 8.300 nan 0.000 0.495 60 G N -1.183 107.634 108.800 0.028 0.000 2.414 60 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 60 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 60 G C 1.709 176.575 174.900 -0.057 0.000 1.188 60 G CA 0.832 45.907 45.100 -0.040 0.000 0.783 60 G HN 0.403 nan 8.290 nan 0.000 0.537 61 S N 0.258 115.966 115.700 0.013 0.000 2.474 61 S HA -0.032 4.438 4.470 0.000 0.000 0.235 61 S C 2.056 176.676 174.600 0.034 0.000 0.997 61 S CA 0.684 58.905 58.200 0.034 0.000 0.949 61 S CB -0.086 63.143 63.200 0.048 0.000 0.766 61 S HN 0.260 nan 8.310 nan 0.000 0.517 62 L N 1.140 122.354 121.223 -0.016 0.000 2.056 62 L HA 0.078 4.418 4.340 0.000 0.000 0.207 62 L C 1.662 178.494 176.870 -0.064 0.000 1.078 62 L CA 1.637 56.434 54.840 -0.072 0.000 0.749 62 L CB -0.579 41.398 42.059 -0.138 0.000 0.901 62 L HN 0.165 nan 8.230 nan 0.000 0.433 63 L N -0.424 120.690 121.223 -0.182 0.000 2.217 63 L HA -0.064 4.276 4.340 0.000 0.000 0.211 63 L C 2.448 179.301 176.870 -0.028 0.000 1.107 63 L CA 1.296 56.063 54.840 -0.122 0.000 0.783 63 L CB -0.897 40.999 42.059 -0.271 0.000 0.919 63 L HN 0.360 nan 8.230 nan 0.000 0.442 64 E N -1.349 118.850 120.200 -0.002 0.000 2.107 64 E HA -0.216 4.134 4.350 0.000 0.000 0.191 64 E C 2.024 178.677 176.600 0.088 0.000 0.982 64 E CA 1.000 57.423 56.400 0.038 0.000 0.809 64 E CB -0.106 29.625 29.700 0.052 0.000 0.756 64 E HN 0.453 nan 8.360 nan 0.000 0.459 65 F N 0.839 120.800 119.950 0.018 0.000 2.098 65 F HA -0.108 4.419 4.527 -0.000 0.000 0.294 65 F C 2.108 177.960 175.800 0.087 0.000 1.107 65 F CA 0.738 58.777 58.000 0.065 0.000 1.234 65 F CB -0.042 38.999 39.000 0.068 0.000 1.002 65 F HN -0.069 nan 8.300 nan 0.000 0.472 66 I N 0.126 120.612 120.570 -0.139 0.000 2.756 66 I HA -0.180 3.990 4.170 0.000 0.000 0.262 66 I C 1.742 177.783 176.117 -0.128 0.000 1.225 66 I CA 1.668 62.877 61.300 -0.153 0.000 1.472 66 I CB -0.594 37.569 38.000 0.270 0.000 1.094 66 I HN 0.201 nan 8.210 nan 0.000 0.454 67 T N -1.049 113.450 114.554 -0.092 0.000 3.022 67 T HA 0.035 4.385 4.350 0.000 0.000 0.250 67 T C 1.883 176.535 174.700 -0.079 0.000 1.060 67 T CA 0.828 62.889 62.100 -0.065 0.000 1.013 67 T CB -0.083 68.765 68.868 -0.034 0.000 0.982 67 T HN 0.557 nan 8.240 nan 0.000 0.508 68 S N 0.380 116.011 115.700 -0.115 0.000 2.447 68 S HA 0.226 4.696 4.470 0.000 0.000 0.233 68 S C 1.145 175.693 174.600 -0.086 0.000 1.006 68 S CA 0.514 58.666 58.200 -0.079 0.000 0.957 68 S CB 0.002 63.172 63.200 -0.050 0.000 0.773 68 S HN 0.509 nan 8.310 nan 0.000 0.507 69 G N 0.856 109.579 108.800 -0.128 0.000 2.721 69 G HA2 0.607 4.567 3.960 0.000 0.000 0.296 69 G HA3 0.607 4.567 3.960 0.000 0.000 0.296 69 G C -3.396 171.453 174.900 -0.084 0.000 1.383 69 G CA -1.380 43.664 45.100 -0.094 0.000 0.788 69 G HN 0.132 nan 8.290 nan 0.000 0.500 70 P HA 0.487 nan 4.420 nan 0.000 0.276 70 P C -0.271 177.007 177.300 -0.038 0.000 1.252 70 P CA -0.242 62.837 63.100 -0.034 0.000 0.802 70 P CB 1.759 33.446 31.700 -0.023 0.000 1.035 71 V N -1.532 118.375 119.914 -0.012 0.000 3.102 71 V HA 0.627 4.747 4.120 0.000 0.000 0.312 71 V C -0.838 175.242 176.094 -0.024 0.000 1.135 71 V CA -1.015 61.270 62.300 -0.026 0.000 1.022 71 V CB 1.955 33.761 31.823 -0.028 0.000 1.056 71 V HN 0.235 nan 8.190 nan 0.000 0.436 72 V N 2.233 122.117 119.914 -0.050 0.000 2.384 72 V HA 0.852 4.972 4.120 0.000 0.000 0.287 72 V C 0.539 176.582 176.094 -0.085 0.000 1.020 72 V CA 0.246 62.525 62.300 -0.035 0.000 0.850 72 V CB 1.113 32.923 31.823 -0.021 0.000 0.987 72 V HN 1.419 nan 8.190 nan 0.000 0.436 73 A N 4.284 127.076 122.820 -0.046 0.000 2.324 73 A HA 1.011 5.331 4.320 0.000 0.000 0.330 73 A C -0.145 177.552 177.584 0.188 0.000 1.165 73 A CA -0.148 51.846 52.037 -0.071 0.000 0.813 73 A CB 1.560 20.460 19.000 -0.166 0.000 1.197 73 A HN 1.462 nan 8.150 nan 0.000 0.484 74 A N 1.443 124.349 122.820 0.143 0.000 2.594 74 A HA 0.695 5.015 4.320 0.000 0.000 0.295 74 A C -1.167 176.387 177.584 -0.050 0.000 1.071 74 A CA -0.390 51.680 52.037 0.055 0.000 0.685 74 A CB 0.873 19.869 19.000 -0.007 0.000 1.285 74 A HN 0.736 nan 8.150 nan 0.000 0.405 75 I N 1.984 122.418 120.570 -0.227 0.000 2.330 75 I HA 0.362 4.532 4.170 0.000 0.000 0.289 75 I C -0.671 175.364 176.117 -0.136 0.000 1.001 75 I CA -0.747 60.424 61.300 -0.215 0.000 1.193 75 I CB 1.593 39.374 38.000 -0.366 0.000 1.345 75 I HN 0.328 nan 8.210 nan 0.000 0.461 76 V N 6.503 126.366 119.914 -0.085 0.000 2.439 76 V HA 0.343 4.463 4.120 0.000 0.000 0.282 76 V C 0.011 176.072 176.094 -0.055 0.000 1.039 76 V CA -0.434 61.827 62.300 -0.064 0.000 0.913 76 V CB 1.636 33.429 31.823 -0.050 0.000 0.983 76 V HN 0.717 nan 8.190 nan 0.000 0.460 77 E N 2.728 122.898 120.200 -0.050 0.000 2.266 77 E HA 0.751 5.101 4.350 0.000 0.000 0.268 77 E C -0.249 176.333 176.600 -0.030 0.000 0.879 77 E CA -0.116 56.260 56.400 -0.040 0.000 0.762 77 E CB 2.298 31.970 29.700 -0.047 0.000 1.199 77 E HN 0.952 nan 8.360 nan 0.000 0.422 78 G N 1.220 110.006 108.800 -0.023 0.000 2.356 78 G HA2 0.011 3.972 3.960 0.000 0.000 0.300 78 G HA3 0.011 3.972 3.960 0.000 0.000 0.300 78 G C -1.002 173.889 174.900 -0.014 0.000 1.331 78 G CA -0.740 44.349 45.100 -0.018 0.000 0.905 78 G HN 0.426 nan 8.290 nan 0.000 0.587 79 T N 0.738 115.285 114.554 -0.011 0.000 2.867 79 T HA 0.358 4.708 4.350 0.000 0.000 0.297 79 T C 1.186 175.881 174.700 -0.009 0.000 0.989 79 T CA 1.040 63.135 62.100 -0.009 0.000 1.159 79 T CB 0.382 69.245 68.868 -0.007 0.000 0.928 79 T HN 0.957 nan 8.240 nan 0.000 0.538 80 R N 0.890 121.385 120.500 -0.008 0.000 3.758 80 R HA -0.283 4.057 4.340 0.000 0.000 0.299 80 R C 1.631 177.925 176.300 -0.010 0.000 1.182 80 R CA 0.653 56.748 56.100 -0.007 0.000 0.809 80 R CB -1.819 28.477 30.300 -0.006 0.000 1.249 80 R HN 0.853 nan 8.270 nan 0.000 0.497 81 A N 0.342 123.154 122.820 -0.013 0.000 1.903 81 A HA -0.230 4.090 4.320 0.000 0.000 0.219 81 A C 1.910 179.482 177.584 -0.020 0.000 1.191 81 A CA 1.967 53.993 52.037 -0.018 0.000 0.638 81 A CB -0.365 18.622 19.000 -0.021 0.000 0.823 81 A HN 0.437 nan 8.150 nan 0.000 0.451 82 I N -0.522 120.038 120.570 -0.017 0.000 2.142 82 I HA -0.299 3.871 4.170 0.000 0.000 0.240 82 I C 2.976 179.081 176.117 -0.020 0.000 1.078 82 I CA 1.285 62.574 61.300 -0.019 0.000 1.343 82 I CB -0.411 37.583 38.000 -0.010 0.000 1.046 82 I HN 0.371 nan 8.210 nan 0.000 0.405 83 A N 0.540 123.353 122.820 -0.012 0.000 1.930 83 A HA -0.058 4.262 4.320 0.000 0.000 0.217 83 A C 2.524 180.101 177.584 -0.011 0.000 1.175 83 A CA 1.570 53.601 52.037 -0.009 0.000 0.627 83 A CB -0.741 18.256 19.000 -0.005 0.000 0.815 83 A HN 0.430 nan 8.150 nan 0.000 0.443 84 A N -0.489 122.324 122.820 -0.012 0.000 1.877 84 A HA -0.022 4.298 4.320 0.000 0.000 0.216 84 A C 2.204 179.780 177.584 -0.013 0.000 1.186 84 A CA 1.792 53.823 52.037 -0.011 0.000 0.620 84 A CB -0.944 18.049 19.000 -0.011 0.000 0.822 84 A HN 0.376 nan 8.150 nan 0.000 0.443 85 V N 0.297 120.198 119.914 -0.022 0.000 2.407 85 V HA -0.240 3.881 4.120 0.000 0.000 0.248 85 V C 2.684 178.762 176.094 -0.027 0.000 1.055 85 V CA 2.019 64.302 62.300 -0.028 0.000 1.049 85 V CB -0.789 31.006 31.823 -0.047 0.000 0.662 85 V HN 0.491 nan 8.190 nan 0.000 0.455 86 R N -0.341 120.142 120.500 -0.027 0.000 2.075 86 R HA -0.192 4.148 4.340 0.000 0.000 0.232 86 R C 2.334 178.630 176.300 -0.006 0.000 1.126 86 R CA 1.632 57.721 56.100 -0.020 0.000 0.963 86 R CB -0.461 29.830 30.300 -0.015 0.000 0.858 86 R HN 0.609 nan 8.270 nan 0.000 0.435 87 Q N 0.686 120.483 119.800 -0.005 0.000 2.050 87 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 87 Q C 1.989 177.990 176.000 0.002 0.000 0.980 87 Q CA 1.298 57.101 55.803 -0.001 0.000 0.840 87 Q CB 0.045 28.782 28.738 -0.003 0.000 0.898 87 Q HN 0.115 nan 8.270 nan 0.000 0.424 88 L N 0.485 121.710 121.223 0.003 0.000 2.046 88 L HA -0.129 4.211 4.340 0.000 0.000 0.208 88 L C 2.369 179.253 176.870 0.023 0.000 1.077 88 L CA 2.050 56.897 54.840 0.012 0.000 0.747 88 L CB -1.121 40.945 42.059 0.011 0.000 0.896 88 L HN 0.303 nan 8.230 nan 0.000 0.432 89 A N -1.466 121.365 122.820 0.019 0.000 1.897 89 A HA 0.395 4.716 4.320 0.000 0.000 0.215 89 A C 1.318 178.922 177.584 0.034 0.000 1.181 89 A CA 1.051 53.108 52.037 0.033 0.000 0.620 89 A CB -0.831 18.181 19.000 0.021 0.000 0.821 89 A HN 0.564 nan 8.150 nan 0.000 0.443 90 G N -2.713 106.099 108.800 0.020 0.000 2.707 90 G HA2 0.374 4.334 3.960 0.000 0.000 0.686 90 G HA3 0.374 4.334 3.960 0.000 0.000 0.686 90 G C 0.367 175.280 174.900 0.021 0.000 1.315 90 G CA -0.358 44.752 45.100 0.017 0.000 0.832 90 G HN 1.415 nan 8.290 nan 0.000 0.573 91 G N -0.954 107.855 108.800 0.015 0.000 2.732 91 G HA2 0.491 4.451 3.960 0.000 0.000 0.244 91 G HA3 0.491 4.451 3.960 0.000 0.000 0.244 91 G C 1.401 176.314 174.900 0.021 0.000 1.226 91 G CA 1.036 46.146 45.100 0.016 0.000 0.860 91 G HN 1.451 nan 8.290 nan 0.000 0.583 92 T N -0.221 114.345 114.554 0.020 0.000 2.684 92 T HA -0.132 4.219 4.350 0.000 0.000 0.267 92 T C 1.088 175.787 174.700 -0.003 0.000 1.036 92 T CA 1.491 63.600 62.100 0.016 0.000 1.148 92 T CB -0.126 68.747 68.868 0.008 0.000 0.863 92 T HN 0.570 nan 8.240 nan 0.000 0.436 93 D N 2.353 122.747 120.400 -0.010 0.000 2.352 93 D HA 0.071 4.711 4.640 0.000 0.000 0.245 93 D C -1.488 174.809 176.300 -0.005 0.000 1.224 93 D CA -2.157 51.833 54.000 -0.018 0.000 0.879 93 D CB 1.550 42.336 40.800 -0.023 0.000 1.057 93 D HN 0.116 nan 8.370 nan 0.000 0.491 94 P HA -0.133 nan 4.420 nan 0.000 0.223 94 P C 1.233 178.535 177.300 0.003 0.000 1.144 94 P CA 0.556 63.664 63.100 0.013 0.000 0.783 94 P CB 0.675 32.395 31.700 0.033 0.000 0.771 95 V N -0.578 119.335 119.914 -0.002 0.000 2.922 95 V HA 0.050 4.170 4.120 0.000 0.000 0.242 95 V C 2.520 178.609 176.094 -0.009 0.000 1.094 95 V CA 1.125 63.421 62.300 -0.006 0.000 1.106 95 V CB -0.581 31.240 31.823 -0.005 0.000 0.799 95 V HN 0.044 nan 8.190 nan 0.000 0.474 96 Q N -0.493 119.301 119.800 -0.010 0.000 2.391 96 Q HA 0.296 4.636 4.340 0.000 0.000 0.211 96 Q C 1.898 177.893 176.000 -0.008 0.000 0.908 96 Q CA 0.966 56.763 55.803 -0.010 0.000 0.920 96 Q CB 0.522 29.253 28.738 -0.012 0.000 1.056 96 Q HN 0.603 nan 8.270 nan 0.000 0.523 97 A N 0.458 123.274 122.820 -0.007 0.000 2.074 97 A HA 0.485 4.805 4.320 0.000 0.000 0.200 97 A C 0.855 178.438 177.584 -0.002 0.000 1.335 97 A CA 0.185 52.220 52.037 -0.004 0.000 0.922 97 A CB 0.318 19.317 19.000 -0.002 0.000 0.972 97 A HN 0.200 nan 8.150 nan 0.000 0.475 98 A N 0.713 123.532 122.820 -0.002 0.000 2.366 98 A HA 0.653 4.974 4.320 0.000 0.000 0.272 98 A C 0.546 178.123 177.584 -0.011 0.000 1.135 98 A CA 0.247 52.283 52.037 -0.002 0.000 0.804 98 A CB -0.113 18.890 19.000 0.005 0.000 1.064 98 A HN 1.187 nan 8.150 nan 0.000 0.499 99 A N 4.260 127.072 122.820 -0.013 0.000 2.322 99 A HA 0.662 4.982 4.320 0.000 0.000 0.269 99 A C -2.466 175.097 177.584 -0.034 0.000 1.094 99 A CA -1.512 50.513 52.037 -0.021 0.000 0.807 99 A CB -0.283 18.707 19.000 -0.017 0.000 1.047 99 A HN 0.619 nan 8.150 nan 0.000 0.487 100 P HA 0.343 nan 4.420 nan 0.000 0.269 100 P C 0.973 178.234 177.300 -0.065 0.000 1.209 100 P CA 1.612 64.673 63.100 -0.065 0.000 0.776 100 P CB 0.824 32.489 31.700 -0.058 0.000 0.876 101 G N 0.679 109.424 108.800 -0.092 0.000 2.232 101 G HA2 -0.194 3.766 3.960 0.000 0.000 0.226 101 G HA3 -0.194 3.766 3.960 0.000 0.000 0.226 101 G C 0.359 175.225 174.900 -0.056 0.000 0.996 101 G CA 0.283 45.340 45.100 -0.072 0.000 0.626 101 G HN 0.809 nan 8.290 nan 0.000 0.509 102 T N -1.041 113.482 114.554 -0.051 0.000 2.912 102 T HA 0.735 5.085 4.350 0.000 0.000 0.280 102 T C 1.738 176.434 174.700 -0.007 0.000 0.989 102 T CA -0.184 61.907 62.100 -0.014 0.000 0.995 102 T CB 1.626 70.493 68.868 -0.002 0.000 1.077 102 T HN 0.173 nan 8.240 nan 0.000 0.531 103 I N 0.298 120.911 120.570 0.071 0.000 2.179 103 I HA -0.164 4.006 4.170 0.000 0.000 0.242 103 I C 3.064 179.295 176.117 0.190 0.000 1.088 103 I CA 1.376 62.792 61.300 0.194 0.000 1.357 103 I CB -0.361 37.751 38.000 0.186 0.000 1.051 103 I HN 0.649 nan 8.210 nan 0.000 0.409 104 R N 0.582 121.147 120.500 0.109 0.000 2.090 104 R HA -0.057 4.283 4.340 0.000 0.000 0.228 104 R C 2.452 178.773 176.300 0.035 0.000 1.110 104 R CA 1.285 57.442 56.100 0.094 0.000 0.973 104 R CB -0.651 29.690 30.300 0.068 0.000 0.869 104 R HN 0.440 nan 8.270 nan 0.000 0.440 105 G N 1.043 109.835 108.800 -0.013 0.000 2.422 105 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 105 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 105 G C 0.832 175.654 174.900 -0.130 0.000 1.146 105 G CA 0.945 46.012 45.100 -0.055 0.000 0.769 105 G HN 0.208 nan 8.290 nan 0.000 0.547 106 D N -0.297 119.944 120.400 -0.265 0.000 2.249 106 D HA 0.061 4.701 4.640 0.000 0.000 0.205 106 D C 1.528 177.456 176.300 -0.620 0.000 0.962 106 D CA 0.569 54.236 54.000 -0.554 0.000 0.860 106 D CB -0.002 40.210 40.800 -0.980 0.000 0.955 106 D HN 0.421 nan 8.370 nan 0.000 0.505 107 F N 0.165 120.126 119.950 0.018 0.000 2.752 107 F HA 0.414 4.941 4.527 -0.000 0.000 0.310 107 F C 0.882 176.700 175.800 0.030 0.000 1.097 107 F CA -0.540 57.473 58.000 0.022 0.000 1.238 107 F CB 0.186 39.200 39.000 0.024 0.000 1.061 107 F HN -0.221 nan 8.300 nan 0.000 0.591 108 A N 0.128 123.055 122.820 0.179 0.000 2.311 108 A HA 0.677 4.997 4.320 0.000 0.000 0.334 108 A C 0.242 177.877 177.584 0.085 0.000 1.139 108 A CA -0.122 51.998 52.037 0.138 0.000 0.830 108 A CB 1.297 20.378 19.000 0.135 0.000 1.234 108 A HN 0.116 nan 8.150 nan 0.000 0.483 109 L N -0.338 120.937 121.223 0.087 0.000 2.600 109 L HA 0.330 4.670 4.340 0.000 0.000 0.213 109 L C 0.607 177.505 176.870 0.046 0.000 1.045 109 L CA 1.342 56.218 54.840 0.060 0.000 0.863 109 L CB -0.428 41.671 42.059 0.065 0.000 1.189 109 L HN 0.834 nan 8.230 nan 0.000 0.484 110 E N -1.608 118.630 120.200 0.064 0.000 2.244 110 E HA 0.319 4.669 4.350 0.000 0.000 0.266 110 E C 0.412 176.978 176.600 -0.057 0.000 0.914 110 E CA -0.175 56.225 56.400 0.001 0.000 0.794 110 E CB 1.548 31.252 29.700 0.007 0.000 1.210 110 E HN -0.152 nan 8.360 nan 0.000 0.414 111 T N 1.543 116.025 114.554 -0.120 0.000 2.788 111 T HA -0.170 4.180 4.350 0.000 0.000 0.268 111 T C 1.479 176.019 174.700 -0.268 0.000 1.044 111 T CA 1.366 63.376 62.100 -0.150 0.000 1.139 111 T CB -0.069 68.706 68.868 -0.155 0.000 0.867 111 T HN 0.368 nan 8.240 nan 0.000 0.454 112 Q N 0.685 120.210 119.800 -0.459 0.000 2.096 112 Q HA -0.016 4.324 4.340 0.000 0.000 0.204 112 Q C 0.363 175.801 176.000 -0.938 0.000 0.982 112 Q CA 1.152 56.456 55.803 -0.832 0.000 0.850 112 Q CB -0.407 27.585 28.738 -1.243 0.000 0.901 112 Q HN 0.527 nan 8.270 nan 0.000 0.422 113 F N 1.432 121.248 119.950 -0.224 0.000 2.434 113 F HA 0.276 4.803 4.527 0.000 0.000 0.316 113 F C 0.127 175.911 175.800 -0.027 0.000 1.222 113 F CA -1.298 56.613 58.000 -0.149 0.000 1.207 113 F CB -0.260 38.683 39.000 -0.095 0.000 1.466 113 F HN 0.094 nan 8.300 nan 0.000 0.545 114 N N 1.463 120.222 118.700 0.099 0.000 2.320 114 N HA 0.132 4.872 4.740 0.000 0.000 0.237 114 N C 0.892 176.494 175.510 0.153 0.000 1.129 114 N CA -0.080 53.037 53.050 0.113 0.000 0.854 114 N CB -0.249 38.274 38.487 0.060 0.000 1.083 114 N HN 0.609 nan 8.380 nan 0.000 0.504 115 L N -3.111 118.229 121.223 0.195 0.000 4.373 115 L HA -0.325 4.015 4.340 0.000 0.000 0.371 115 L C 0.370 177.333 176.870 0.155 0.000 1.222 115 L CA 1.856 56.801 54.840 0.174 0.000 2.643 115 L CB -1.403 40.736 42.059 0.133 0.000 1.094 115 L HN 0.294 nan 8.230 nan 0.000 0.692 116 V N -1.889 118.113 119.914 0.147 0.000 3.160 116 V HA 0.771 4.891 4.120 0.000 0.000 0.310 116 V C -1.301 174.900 176.094 0.178 0.000 1.181 116 V CA -0.333 62.044 62.300 0.127 0.000 1.047 116 V CB 2.225 34.093 31.823 0.076 0.000 1.068 116 V HN 0.348 nan 8.190 nan 0.000 0.441 117 H N 1.032 120.131 119.070 0.048 0.000 2.894 117 H HA 0.798 5.354 4.556 0.001 0.000 0.367 117 H C -0.516 174.828 175.328 0.026 0.000 1.144 117 H CA 0.246 56.332 56.048 0.063 0.000 1.180 117 H CB 2.095 31.911 29.762 0.089 0.000 1.758 117 H HN 0.972 nan 8.280 nan 0.000 0.541 118 G N 1.989 110.296 108.800 -0.821 0.000 2.638 118 G HA2 0.436 4.397 3.960 0.000 0.000 0.302 118 G HA3 0.436 4.397 3.960 0.000 0.000 0.302 118 G C -1.061 173.427 174.900 -0.686 0.000 1.365 118 G CA -0.840 43.904 45.100 -0.594 0.000 0.987 118 G HN 0.662 nan 8.290 nan 0.000 0.495 119 S N 0.322 115.817 115.700 -0.342 0.000 2.560 119 S HA 0.115 4.585 4.470 0.000 0.000 0.284 119 S C 0.980 175.552 174.600 -0.046 0.000 1.327 119 S CA 0.240 58.392 58.200 -0.079 0.000 1.055 119 S CB 1.175 64.387 63.200 0.020 0.000 0.868 119 S HN 0.791 nan 8.310 nan 0.000 0.506 120 D N 0.075 120.490 120.400 0.025 0.000 2.340 120 D HA 0.088 4.728 4.640 0.000 0.000 0.220 120 D C 0.522 176.836 176.300 0.023 0.000 1.039 120 D CA 0.052 54.067 54.000 0.025 0.000 0.866 120 D CB 0.011 40.844 40.800 0.056 0.000 0.913 120 D HN 0.412 nan 8.370 nan 0.000 0.523 121 S N -2.585 113.130 115.700 0.025 0.000 2.615 121 S HA 0.614 5.084 4.470 0.000 0.000 0.268 121 S C 0.848 175.462 174.600 0.024 0.000 1.146 121 S CA -0.556 57.657 58.200 0.022 0.000 0.818 121 S CB 1.023 64.239 63.200 0.025 0.000 1.111 121 S HN 0.060 nan 8.310 nan 0.000 0.465 122 A N 1.325 124.157 122.820 0.019 0.000 1.883 122 A HA -0.120 4.200 4.320 0.000 0.000 0.217 122 A C 2.010 179.611 177.584 0.028 0.000 1.186 122 A CA 2.039 54.088 52.037 0.020 0.000 0.624 122 A CB -1.459 17.551 19.000 0.016 0.000 0.822 122 A HN 1.018 nan 8.150 nan 0.000 0.444 123 E N -0.939 119.278 120.200 0.027 0.000 2.106 123 E HA -0.133 4.217 4.350 0.000 0.000 0.192 123 E C 2.081 178.704 176.600 0.039 0.000 0.984 123 E CA 1.350 57.768 56.400 0.030 0.000 0.806 123 E CB -0.507 29.207 29.700 0.024 0.000 0.750 123 E HN 0.440 nan 8.360 nan 0.000 0.458 124 S N 0.549 116.274 115.700 0.042 0.000 2.382 124 S HA -0.118 4.353 4.470 0.000 0.000 0.228 124 S C 2.113 176.761 174.600 0.080 0.000 1.027 124 S CA 1.118 59.352 58.200 0.056 0.000 0.991 124 S CB -0.358 62.880 63.200 0.062 0.000 0.823 124 S HN 0.475 nan 8.310 nan 0.000 0.469 125 A N 0.809 123.670 122.820 0.069 0.000 1.877 125 A HA -0.116 4.204 4.320 0.000 0.000 0.216 125 A C 2.146 179.786 177.584 0.093 0.000 1.186 125 A CA 1.557 53.641 52.037 0.078 0.000 0.620 125 A CB -0.808 18.220 19.000 0.046 0.000 0.822 125 A HN 0.670 nan 8.150 nan 0.000 0.443 126 Q N -1.034 118.809 119.800 0.072 0.000 2.061 126 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 126 Q C 2.442 178.498 176.000 0.094 0.000 0.984 126 Q CA 1.801 57.648 55.803 0.073 0.000 0.846 126 Q CB -0.210 28.559 28.738 0.051 0.000 0.902 126 Q HN 0.675 nan 8.270 nan 0.000 0.421 127 R N 0.806 121.358 120.500 0.086 0.000 2.073 127 R HA -0.178 4.162 4.340 0.000 0.000 0.234 127 R C 1.886 178.274 176.300 0.147 0.000 1.134 127 R CA 1.680 57.833 56.100 0.089 0.000 0.952 127 R CB 0.036 30.371 30.300 0.058 0.000 0.850 127 R HN 0.279 nan 8.270 nan 0.000 0.433 128 E N 0.087 120.406 120.200 0.197 0.000 2.072 128 E HA -0.170 4.181 4.350 0.000 0.000 0.191 128 E C 2.052 178.908 176.600 0.427 0.000 0.985 128 E CA 1.402 58.016 56.400 0.357 0.000 0.801 128 E CB -0.047 29.865 29.700 0.354 0.000 0.750 128 E HN 0.395 nan 8.360 nan 0.000 0.452 129 I N 0.917 121.668 120.570 0.302 0.000 2.226 129 I HA -0.261 3.909 4.170 0.000 0.000 0.245 129 I C 2.517 178.829 176.117 0.326 0.000 1.100 129 I CA 0.885 62.389 61.300 0.340 0.000 1.374 129 I CB -0.302 37.822 38.000 0.207 0.000 1.057 129 I HN 0.099 nan 8.210 nan 0.000 0.413 130 A N 0.585 123.532 122.820 0.212 0.000 1.933 130 A HA -0.216 4.105 4.320 0.000 0.000 0.218 130 A C 2.233 179.892 177.584 0.126 0.000 1.175 130 A CA 1.497 53.624 52.037 0.151 0.000 0.628 130 A CB -0.723 18.335 19.000 0.098 0.000 0.814 130 A HN 0.346 nan 8.150 nan 0.000 0.444 131 L N -2.015 119.287 121.223 0.132 0.000 2.027 131 L HA -0.068 4.272 4.340 0.000 0.000 0.206 131 L C 2.125 178.933 176.870 -0.102 0.000 1.074 131 L CA 1.803 56.647 54.840 0.006 0.000 0.745 131 L CB -0.613 41.458 42.059 0.019 0.000 0.898 131 L HN 0.611 nan 8.230 nan 0.000 0.433 132 W N -2.088 119.190 121.300 -0.038 0.000 2.640 132 W HA 0.079 4.739 4.660 0.000 0.000 0.268 132 W C 0.657 176.854 176.519 -0.536 0.000 1.263 132 W CA 0.068 57.249 57.345 -0.273 0.000 1.344 132 W CB -0.018 29.267 29.460 -0.291 0.000 1.093 132 W HN -0.086 nan 8.180 nan 0.000 0.603 133 F N 1.674 121.755 119.950 0.219 0.000 2.542 133 F HA 0.326 4.853 4.527 0.001 0.000 0.323 133 F C -2.026 173.822 175.800 0.079 0.000 1.411 133 F CA -2.736 55.340 58.000 0.128 0.000 1.124 133 F CB -0.157 38.912 39.000 0.115 0.000 1.331 133 F HN -0.405 nan 8.300 nan 0.000 0.560 134 P HA 0.053 nan 4.420 nan 0.000 0.258 134 P C 0.580 177.940 177.300 0.100 0.000 1.172 134 P CA 0.932 64.085 63.100 0.089 0.000 0.762 134 P CB 0.731 32.448 31.700 0.028 0.000 0.764 135 G N 1.756 110.608 108.800 0.088 0.000 2.623 135 G HA2 0.224 4.184 3.960 0.000 0.000 0.281 135 G HA3 0.224 4.184 3.960 0.000 0.000 0.281 135 G C -0.104 174.847 174.900 0.085 0.000 1.087 135 G CA -0.027 45.116 45.100 0.072 0.000 1.244 135 G HN 0.898 nan 8.290 nan 0.000 0.544 136 A N 0.000 122.870 122.820 0.084 0.000 2.254 136 A HA 0.000 4.320 4.320 0.000 0.000 0.244 136 A CA 0.000 52.077 52.037 0.066 0.000 0.836 136 A CB 0.000 19.054 19.000 0.090 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486