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 2qr0_1_X DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNFS SSSIHWVRQA PGKGLEWVAY DATA SEQUENCE IPSYSYTSYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcARYYGTGM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.567 176.600 -0.055 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 V N 4.433 124.242 119.914 -0.174 0.000 2.546 2 V HA 0.442 4.562 4.120 0.000 0.000 0.284 2 V C 0.252 176.173 176.094 -0.290 0.000 1.050 2 V CA -0.001 62.099 62.300 -0.333 0.000 0.981 2 V CB 1.269 32.481 31.823 -1.018 0.000 0.990 2 V HN 0.616 nan 8.190 nan 0.000 0.474 3 Q N 3.940 123.675 119.800 -0.107 0.000 2.426 3 Q HA 0.714 5.054 4.340 0.000 0.000 0.278 3 Q C -2.197 173.828 176.000 0.042 0.000 1.007 3 Q CA -1.025 54.760 55.803 -0.030 0.000 0.850 3 Q CB 1.985 30.723 28.738 0.001 0.000 1.427 3 Q HN 0.404 nan 8.270 nan 0.000 0.391 4 L N 1.576 122.834 121.223 0.059 0.000 2.329 4 L HA 0.715 5.056 4.340 0.000 0.000 0.279 4 L C -0.996 175.892 176.870 0.030 0.000 1.014 4 L CA -0.685 54.178 54.840 0.040 0.000 0.814 4 L CB 2.265 44.347 42.059 0.039 0.000 1.257 4 L HN 0.663 nan 8.230 nan 0.000 0.424 5 V N 2.367 122.277 119.914 -0.007 0.000 2.577 5 V HA 0.511 4.631 4.120 0.000 0.000 0.303 5 V C -0.417 175.685 176.094 0.013 0.000 1.042 5 V CA -0.827 61.481 62.300 0.012 0.000 0.872 5 V CB 1.809 33.630 31.823 -0.004 0.000 0.998 5 V HN 0.702 nan 8.190 nan 0.000 0.423 6 E N 2.193 122.431 120.200 0.064 0.000 2.222 6 E HA 0.867 5.217 4.350 0.000 0.000 0.267 6 E C -0.459 176.195 176.600 0.089 0.000 0.963 6 E CA -0.456 56.010 56.400 0.111 0.000 0.837 6 E CB 2.137 31.953 29.700 0.194 0.000 1.183 6 E HN 0.892 nan 8.360 nan 0.000 0.403 7 S N -0.821 114.938 115.700 0.098 0.000 2.587 7 S HA 0.667 5.137 4.470 0.000 0.000 0.269 7 S C 0.443 175.066 174.600 0.038 0.000 1.154 7 S CA -0.438 57.794 58.200 0.053 0.000 0.824 7 S CB 1.411 64.632 63.200 0.036 0.000 1.118 7 S HN 0.969 nan 8.310 nan 0.000 0.462 8 G N -0.347 108.455 108.800 0.002 0.000 2.176 8 G HA2 0.046 4.006 3.960 0.000 0.000 0.232 8 G HA3 0.046 4.006 3.960 0.000 0.000 0.232 8 G C 0.663 175.524 174.900 -0.065 0.000 0.986 8 G CA 0.139 45.222 45.100 -0.028 0.000 0.643 8 G HN 1.610 nan 8.290 nan 0.000 0.522 9 G N -0.425 108.340 108.800 -0.058 0.000 2.606 9 G HA2 0.749 4.709 3.960 0.000 0.000 0.252 9 G HA3 0.749 4.709 3.960 0.000 0.000 0.252 9 G C 0.657 175.513 174.900 -0.072 0.000 1.206 9 G CA 1.020 46.071 45.100 -0.081 0.000 0.861 9 G HN 1.692 nan 8.290 nan 0.000 0.561 10 G N -0.911 107.844 108.800 -0.074 0.000 2.404 10 G HA2 0.303 4.263 3.960 0.000 0.000 0.253 10 G HA3 0.303 4.263 3.960 0.000 0.000 0.253 10 G C -1.356 173.519 174.900 -0.042 0.000 1.253 10 G CA -0.801 44.261 45.100 -0.064 0.000 0.917 10 G HN 0.843 nan 8.290 nan 0.000 0.480 11 L N 1.110 122.325 121.223 -0.014 0.000 2.292 11 L HA 0.708 5.048 4.340 0.000 0.000 0.284 11 L C -0.176 176.713 176.870 0.032 0.000 1.065 11 L CA -0.850 54.012 54.840 0.036 0.000 0.806 11 L CB 1.172 43.291 42.059 0.099 0.000 1.175 11 L HN 0.758 nan 8.230 nan 0.000 0.431 12 V N 1.647 121.585 119.914 0.041 0.000 2.851 12 V HA 0.402 4.522 4.120 0.000 0.000 0.307 12 V C -0.650 175.469 176.094 0.042 0.000 1.129 12 V CA -1.105 61.209 62.300 0.022 0.000 0.932 12 V CB 1.638 33.450 31.823 -0.018 0.000 1.024 12 V HN 0.702 nan 8.190 nan 0.000 0.426 13 Q N 2.514 122.334 119.800 0.033 0.000 2.364 13 Q HA 0.314 4.654 4.340 0.000 0.000 0.267 13 Q C -2.412 173.604 176.000 0.026 0.000 0.999 13 Q CA -1.374 54.450 55.803 0.034 0.000 0.886 13 Q CB 0.855 29.607 28.738 0.023 0.000 1.243 13 Q HN 0.533 nan 8.270 nan 0.000 0.415 14 P HA -0.105 nan 4.420 nan 0.000 0.266 14 P C 0.650 177.961 177.300 0.019 0.000 1.186 14 P CA 1.088 64.207 63.100 0.030 0.000 0.767 14 P CB 0.273 31.992 31.700 0.032 0.000 0.820 15 G N 1.126 109.938 108.800 0.019 0.000 2.184 15 G HA2 -0.182 3.778 3.960 0.000 0.000 0.264 15 G HA3 -0.182 3.778 3.960 0.000 0.000 0.264 15 G C 0.637 175.536 174.900 -0.001 0.000 0.975 15 G CA 0.018 45.124 45.100 0.010 0.000 0.642 15 G HN 0.910 nan 8.290 nan 0.000 0.536 16 G N -0.625 108.172 108.800 -0.006 0.000 2.547 16 G HA2 0.603 4.563 3.960 0.000 0.000 0.291 16 G HA3 0.603 4.563 3.960 0.000 0.000 0.291 16 G C 0.060 174.931 174.900 -0.048 0.000 1.211 16 G CA 0.669 45.755 45.100 -0.024 0.000 0.950 16 G HN 0.647 nan 8.290 nan 0.000 0.504 17 S N -0.972 114.687 115.700 -0.068 0.000 2.681 17 S HA 0.783 5.253 4.470 0.000 0.000 0.299 17 S C -0.879 173.640 174.600 -0.136 0.000 1.113 17 S CA -0.564 57.569 58.200 -0.111 0.000 1.013 17 S CB 1.183 64.322 63.200 -0.102 0.000 1.076 17 S HN 0.458 nan 8.310 nan 0.000 0.534 18 L N 2.192 123.295 121.223 -0.200 0.000 2.666 18 L HA 0.427 4.767 4.340 0.000 0.000 0.259 18 L C -1.403 175.297 176.870 -0.284 0.000 0.919 18 L CA -0.239 54.469 54.840 -0.219 0.000 0.927 18 L CB 1.951 43.868 42.059 -0.237 0.000 1.423 18 L HN 0.766 nan 8.230 nan 0.000 0.426 19 R N 5.139 125.507 120.500 -0.219 0.000 2.480 19 R HA 0.737 5.077 4.340 0.000 0.000 0.306 19 R C -1.741 174.461 176.300 -0.163 0.000 0.958 19 R CA -0.630 55.349 56.100 -0.203 0.000 0.861 19 R CB 1.515 31.736 30.300 -0.132 0.000 1.171 19 R HN 0.651 nan 8.270 nan 0.000 0.445 20 L N 2.825 123.920 121.223 -0.213 0.000 2.325 20 L HA 0.489 4.830 4.340 0.000 0.000 0.278 20 L C -0.431 176.494 176.870 0.091 0.000 1.023 20 L CA -0.853 53.904 54.840 -0.138 0.000 0.811 20 L CB 2.199 44.012 42.059 -0.410 0.000 1.249 20 L HN 0.657 nan 8.230 nan 0.000 0.431 21 S N 1.209 117.021 115.700 0.188 0.000 2.519 21 S HA 0.328 4.798 4.470 0.000 0.000 0.309 21 S C -0.835 173.839 174.600 0.123 0.000 1.100 21 S CA -0.580 57.709 58.200 0.147 0.000 1.059 21 S CB 1.649 64.931 63.200 0.137 0.000 1.008 21 S HN 0.680 nan 8.310 nan 0.000 0.478 22 c N 4.216 122.822 118.600 0.010 0.000 2.264 22 c HA 0.785 5.355 4.570 0.000 0.000 0.322 22 c C 0.377 174.293 174.090 -0.291 0.000 1.210 22 c CA -0.466 55.797 56.329 -0.109 0.000 1.539 22 c CB -1.487 40.875 42.510 -0.247 0.000 2.167 22 c HN 0.944 nan 8.230 nan 0.000 0.463 23 A N 5.452 128.141 122.820 -0.218 0.000 2.280 23 A HA 0.725 5.045 4.320 0.000 0.000 0.320 23 A C 0.440 177.877 177.584 -0.245 0.000 1.366 23 A CA -0.015 51.866 52.037 -0.260 0.000 0.938 23 A CB 0.265 19.172 19.000 -0.156 0.000 1.157 23 A HN 1.518 nan 8.150 nan 0.000 0.536 24 A N 2.395 124.984 122.820 -0.385 0.000 2.340 24 A HA 0.710 5.031 4.320 0.000 0.000 0.268 24 A C 0.364 177.776 177.584 -0.287 0.000 1.100 24 A CA -0.157 51.678 52.037 -0.336 0.000 0.803 24 A CB 0.342 18.945 19.000 -0.661 0.000 1.043 24 A HN 0.967 nan 8.150 nan 0.000 0.488 25 S N -0.460 115.145 115.700 -0.159 0.000 2.614 25 S HA 0.615 5.086 4.470 0.000 0.000 0.275 25 S C 0.362 174.966 174.600 0.007 0.000 1.161 25 S CA 0.123 58.259 58.200 -0.107 0.000 0.969 25 S CB 1.553 64.719 63.200 -0.057 0.000 1.059 25 S HN 2.358 nan 8.310 nan 0.000 0.482 26 G N 1.740 110.532 108.800 -0.012 0.000 2.144 26 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 26 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 26 G C -0.319 174.716 174.900 0.225 0.000 0.988 26 G CA 0.367 45.515 45.100 0.080 0.000 0.659 26 G HN 1.411 nan 8.290 nan 0.000 0.522 27 F N -1.866 118.067 119.950 -0.029 0.000 2.703 27 F HA 0.703 5.230 4.527 0.000 0.000 0.308 27 F C -0.835 174.993 175.800 0.046 0.000 1.126 27 F CA -2.408 55.596 58.000 0.007 0.000 0.959 27 F CB 0.300 39.305 39.000 0.008 0.000 1.297 27 F HN -0.130 nan 8.300 nan 0.000 0.441 28 N N 2.326 121.078 118.700 0.086 0.000 2.400 28 N HA 0.108 4.848 4.740 0.000 0.000 0.267 28 N C 0.439 175.963 175.510 0.022 0.000 1.208 28 N CA -0.094 52.957 53.050 0.001 0.000 0.951 28 N CB -0.047 38.461 38.487 0.036 0.000 1.227 28 N HN 0.685 nan 8.380 nan 0.000 0.488 29 F N 2.627 122.383 119.950 -0.323 0.000 2.333 29 F HA -0.179 4.348 4.527 0.000 0.000 0.300 29 F C 2.131 177.897 175.800 -0.057 0.000 1.083 29 F CA 1.093 58.948 58.000 -0.241 0.000 1.395 29 F CB -0.199 38.586 39.000 -0.359 0.000 1.056 29 F HN 0.474 nan 8.300 nan 0.000 0.529 30 S N -0.350 115.222 115.700 -0.214 0.000 2.355 30 S HA -0.158 4.312 4.470 0.000 0.000 0.222 30 S C 1.815 176.309 174.600 -0.178 0.000 1.031 30 S CA 0.964 59.012 58.200 -0.252 0.000 0.993 30 S CB -1.294 61.826 63.200 -0.133 0.000 0.859 30 S HN 0.429 nan 8.310 nan 0.000 0.453 31 S N 1.304 116.966 115.700 -0.063 0.000 2.685 31 S HA 0.497 4.967 4.470 0.000 0.000 0.240 31 S C 0.404 175.040 174.600 0.060 0.000 0.967 31 S CA -0.116 58.081 58.200 -0.005 0.000 1.009 31 S CB -0.717 62.499 63.200 0.026 0.000 0.776 31 S HN 0.842 nan 8.310 nan 0.000 0.467 32 S N 0.180 115.908 115.700 0.047 0.000 2.843 32 S HA 0.844 5.314 4.470 0.000 0.000 0.301 32 S C -0.815 173.815 174.600 0.050 0.000 1.206 32 S CA -0.169 58.110 58.200 0.132 0.000 0.875 32 S CB 1.153 64.543 63.200 0.317 0.000 1.248 32 S HN 0.974 nan 8.310 nan 0.000 0.555 33 S N -0.174 115.605 115.700 0.130 0.000 2.607 33 S HA 0.800 5.270 4.470 0.000 0.000 0.273 33 S C -1.654 173.056 174.600 0.183 0.000 1.148 33 S CA -0.827 57.417 58.200 0.073 0.000 0.833 33 S CB 1.359 64.558 63.200 -0.002 0.000 1.130 33 S HN 0.801 nan 8.310 nan 0.000 0.470 34 I N 2.139 122.805 120.570 0.159 0.000 2.545 34 I HA 0.488 4.659 4.170 0.000 0.000 0.292 34 I C -0.718 175.532 176.117 0.220 0.000 1.040 34 I CA -0.354 61.029 61.300 0.137 0.000 1.068 34 I CB 1.902 39.983 38.000 0.135 0.000 1.251 34 I HN 0.795 nan 8.210 nan 0.000 0.424 35 H N 3.402 122.577 119.070 0.175 0.000 2.502 35 H HA 0.384 4.940 4.556 0.000 0.000 0.338 35 H C -1.232 174.087 175.328 -0.015 0.000 1.155 35 H CA -0.394 55.810 56.048 0.260 0.000 1.237 35 H CB 1.514 31.409 29.762 0.220 0.000 1.534 35 H HN 0.452 nan 8.280 nan 0.000 0.523 36 W N 1.536 123.023 121.300 0.311 0.000 2.529 36 W HA 0.518 5.178 4.660 0.000 0.000 0.321 36 W C -0.681 175.912 176.519 0.124 0.000 1.047 36 W CA -0.429 57.029 57.345 0.188 0.000 1.216 36 W CB 1.430 30.989 29.460 0.166 0.000 1.357 36 W HN 0.118 nan 8.180 nan 0.000 0.489 37 V N 4.520 124.686 119.914 0.420 0.000 2.789 37 V HA 0.595 4.715 4.120 0.000 0.000 0.311 37 V C -0.274 175.985 176.094 0.275 0.000 1.073 37 V CA -1.257 61.247 62.300 0.341 0.000 0.921 37 V CB 1.995 34.072 31.823 0.423 0.000 1.009 37 V HN 0.590 nan 8.190 nan 0.000 0.426 38 R N 3.345 123.874 120.500 0.048 0.000 2.854 38 R HA 0.806 5.146 4.340 0.000 0.000 0.271 38 R C -1.064 175.202 176.300 -0.058 0.000 0.996 38 R CA -0.907 55.033 56.100 -0.267 0.000 0.961 38 R CB 2.339 32.113 30.300 -0.877 0.000 1.182 38 R HN 0.626 nan 8.270 nan 0.000 0.479 39 Q N 1.816 121.561 119.800 -0.091 0.000 2.350 39 Q HA 0.400 4.740 4.340 0.000 0.000 0.255 39 Q C -1.385 174.611 176.000 -0.008 0.000 0.951 39 Q CA -0.527 55.296 55.803 0.033 0.000 0.751 39 Q CB 2.128 30.979 28.738 0.188 0.000 1.296 39 Q HN 0.861 nan 8.270 nan 0.000 0.453 40 A N 4.680 127.503 122.820 0.005 0.000 2.425 40 A HA 0.478 4.798 4.320 0.000 0.000 0.242 40 A C -2.277 175.331 177.584 0.040 0.000 1.077 40 A CA -1.018 51.033 52.037 0.022 0.000 0.781 40 A CB -0.158 18.861 19.000 0.033 0.000 1.020 40 A HN 0.549 nan 8.150 nan 0.000 0.494 41 P HA 0.180 nan 4.420 nan 0.000 0.260 41 P C 1.149 178.482 177.300 0.055 0.000 1.185 41 P CA 2.004 65.137 63.100 0.055 0.000 0.763 41 P CB 0.369 32.109 31.700 0.067 0.000 0.776 42 G N 2.286 111.117 108.800 0.052 0.000 2.498 42 G HA2 -0.313 3.648 3.960 0.000 0.000 0.229 42 G HA3 -0.313 3.648 3.960 0.000 0.000 0.229 42 G C 0.487 175.412 174.900 0.042 0.000 1.156 42 G CA 0.598 45.726 45.100 0.047 0.000 0.680 42 G HN 0.730 nan 8.290 nan 0.000 0.512 43 K N 2.076 122.502 120.400 0.044 0.000 2.187 43 K HA 0.562 4.883 4.320 0.000 0.000 0.247 43 K C 1.331 177.959 176.600 0.045 0.000 1.019 43 K CA 0.792 57.104 56.287 0.041 0.000 0.893 43 K CB 0.074 32.598 32.500 0.041 0.000 1.025 43 K HN 0.700 nan 8.250 nan 0.000 0.500 44 G N 0.940 109.766 108.800 0.044 0.000 2.509 44 G HA2 0.357 4.317 3.960 0.000 0.000 0.269 44 G HA3 0.357 4.317 3.960 0.000 0.000 0.269 44 G C -0.724 174.220 174.900 0.073 0.000 1.416 44 G CA -0.837 44.293 45.100 0.050 0.000 1.052 44 G HN 0.521 nan 8.290 nan 0.000 0.542 45 L N -0.026 121.250 121.223 0.089 0.000 2.350 45 L HA 0.461 4.801 4.340 0.000 0.000 0.275 45 L C 0.298 177.253 176.870 0.142 0.000 1.099 45 L CA -0.125 54.801 54.840 0.143 0.000 0.808 45 L CB 1.319 43.481 42.059 0.172 0.000 1.149 45 L HN 0.520 nan 8.230 nan 0.000 0.442 46 E N 1.923 122.218 120.200 0.158 0.000 2.275 46 E HA 0.133 4.483 4.350 0.000 0.000 0.270 46 E C -1.760 174.965 176.600 0.208 0.000 0.882 46 E CA -0.818 55.674 56.400 0.154 0.000 0.758 46 E CB 1.574 31.326 29.700 0.086 0.000 1.195 46 E HN 0.476 nan 8.360 nan 0.000 0.419 47 W N 5.348 126.676 121.300 0.047 0.000 2.253 47 W HA 0.194 4.854 4.660 0.000 0.000 0.322 47 W C -0.238 176.325 176.519 0.072 0.000 1.342 47 W CA -0.009 57.359 57.345 0.038 0.000 1.218 47 W CB 0.932 30.375 29.460 -0.029 0.000 1.205 47 W HN 0.382 nan 8.180 nan 0.000 0.551 48 V N 4.586 124.160 119.914 -0.567 0.000 2.635 48 V HA 0.528 4.648 4.120 0.000 0.000 0.233 48 V C 0.730 176.142 176.094 -1.136 0.000 1.097 48 V CA 1.032 63.010 62.300 -0.538 0.000 1.134 48 V CB -0.623 31.168 31.823 -0.053 0.000 0.841 48 V HN 0.707 nan 8.190 nan 0.000 0.496 49 A N -1.439 120.733 122.820 -1.080 0.000 2.586 49 A HA 0.735 5.055 4.320 0.000 0.000 0.290 49 A C -2.261 175.401 177.584 0.130 0.000 1.086 49 A CA -0.316 51.266 52.037 -0.758 0.000 0.665 49 A CB 1.457 20.244 19.000 -0.355 0.000 1.279 49 A HN 0.298 nan 8.150 nan 0.000 0.423 50 Y N 0.152 120.591 120.300 0.230 0.000 2.534 50 Y HA 0.799 5.349 4.550 0.000 0.000 0.345 50 Y C -0.891 175.119 175.900 0.183 0.000 1.031 50 Y CA -0.900 57.496 58.100 0.494 0.000 1.022 50 Y CB 1.464 40.419 38.460 0.826 0.000 1.292 50 Y HN 1.015 nan 8.280 nan 0.000 0.459 51 I N 5.020 125.298 120.570 -0.487 0.000 3.567 51 I HA 0.644 4.815 4.170 0.000 0.000 0.302 51 I C -2.643 173.053 176.117 -0.702 0.000 1.158 51 I CA -2.458 58.527 61.300 -0.525 0.000 1.027 51 I CB 3.003 40.933 38.000 -0.117 0.000 1.363 51 I HN 0.509 nan 8.210 nan 0.000 0.480 52 P HA 0.129 nan 4.420 nan 0.000 0.508 52 P C 0.902 178.111 177.300 -0.152 0.000 1.021 52 P CA 0.318 63.303 63.100 -0.192 0.000 2.265 52 P CB 0.505 31.974 31.700 -0.385 0.000 1.196 53 S N -0.565 115.027 115.700 -0.179 0.000 2.374 53 S HA -0.179 4.291 4.470 0.000 0.000 0.227 53 S C 0.989 175.359 174.600 -0.384 0.000 1.037 53 S CA 1.582 59.610 58.200 -0.287 0.000 1.024 53 S CB -0.774 62.226 63.200 -0.333 0.000 0.861 53 S HN 0.100 nan 8.310 nan 0.000 0.456 54 Y N 1.834 122.109 120.300 -0.042 0.000 2.607 54 Y HA 0.312 4.862 4.550 0.000 0.000 0.266 54 Y C 1.316 177.235 175.900 0.032 0.000 1.178 54 Y CA 0.084 58.181 58.100 -0.005 0.000 1.226 54 Y CB -0.160 38.297 38.460 -0.005 0.000 1.144 54 Y HN 0.373 nan 8.280 nan 0.000 0.528 55 S N -0.889 114.870 115.700 0.099 0.000 3.427 55 S HA -0.352 4.118 4.470 0.000 0.000 0.373 55 S C -0.369 174.311 174.600 0.133 0.000 0.973 55 S CA 0.551 58.797 58.200 0.077 0.000 1.218 55 S CB -2.576 60.657 63.200 0.055 0.000 0.912 55 S HN 0.545 nan 8.310 nan 0.000 0.483 56 Y N 0.900 121.208 120.300 0.014 0.000 2.323 56 Y HA 0.632 5.182 4.550 0.000 0.000 0.331 56 Y C 0.270 176.128 175.900 -0.069 0.000 1.092 56 Y CA -0.030 58.071 58.100 0.001 0.000 1.150 56 Y CB 2.024 40.488 38.460 0.005 0.000 1.200 56 Y HN 0.441 nan 8.280 nan 0.000 0.472 57 T N 4.284 118.408 114.554 -0.717 0.000 2.933 57 T HA 0.633 4.983 4.350 0.000 0.000 0.305 57 T C -1.675 172.610 174.700 -0.692 0.000 1.092 57 T CA -0.491 61.254 62.100 -0.593 0.000 1.008 57 T CB 0.629 69.338 68.868 -0.267 0.000 1.102 57 T HN 0.845 nan 8.240 nan 0.000 0.469 58 S N 2.992 118.430 115.700 -0.436 0.000 2.541 58 S HA 0.818 5.288 4.470 0.000 0.000 0.271 58 S C -1.884 172.677 174.600 -0.065 0.000 1.133 58 S CA -0.725 57.434 58.200 -0.068 0.000 0.876 58 S CB 1.174 64.517 63.200 0.239 0.000 1.105 58 S HN 0.625 nan 8.310 nan 0.000 0.470 59 Y N 0.550 120.967 120.300 0.196 0.000 2.570 59 Y HA 0.773 5.323 4.550 0.000 0.000 0.345 59 Y C 0.551 176.449 175.900 -0.004 0.000 1.014 59 Y CA -0.864 57.191 58.100 -0.074 0.000 1.063 59 Y CB 1.784 40.201 38.460 -0.073 0.000 1.272 59 Y HN 1.062 nan 8.280 nan 0.000 0.477 60 A N 0.983 123.718 122.820 -0.141 0.000 2.354 60 A HA 0.234 4.554 4.320 0.000 0.000 0.269 60 A C 0.588 178.211 177.584 0.065 0.000 1.109 60 A CA -0.412 51.683 52.037 0.096 0.000 0.800 60 A CB 0.138 19.118 19.000 -0.033 0.000 1.045 60 A HN 0.898 nan 8.150 nan 0.000 0.489 61 D N 1.354 121.820 120.400 0.110 0.000 2.133 61 D HA -0.203 4.437 4.640 0.000 0.000 0.192 61 D C 2.302 178.592 176.300 -0.018 0.000 1.001 61 D CA 2.443 56.474 54.000 0.051 0.000 0.844 61 D CB -0.336 40.501 40.800 0.063 0.000 0.944 61 D HN 0.694 nan 8.370 nan 0.000 0.447 62 S N -0.699 114.982 115.700 -0.032 0.000 2.493 62 S HA -0.095 4.375 4.470 0.000 0.000 0.243 62 S C 1.868 176.361 174.600 -0.178 0.000 0.991 62 S CA 0.736 58.890 58.200 -0.077 0.000 0.957 62 S CB -0.070 63.095 63.200 -0.059 0.000 0.756 62 S HN 0.138 nan 8.310 nan 0.000 0.521 63 V N 0.366 120.132 119.914 -0.247 0.000 3.307 63 V HA 0.266 4.386 4.120 0.000 0.000 0.244 63 V C 0.939 176.849 176.094 -0.307 0.000 1.196 63 V CA -0.131 61.889 62.300 -0.467 0.000 1.132 63 V CB -0.107 31.285 31.823 -0.719 0.000 0.875 63 V HN 0.397 nan 8.190 nan 0.000 0.468 64 K N 0.848 121.142 120.400 -0.176 0.000 2.530 64 K HA 0.170 4.490 4.320 0.000 0.000 0.280 64 K C 1.225 177.709 176.600 -0.193 0.000 1.004 64 K CA 1.304 57.480 56.287 -0.184 0.000 1.071 64 K CB 0.066 32.533 32.500 -0.055 0.000 0.876 64 K HN 0.440 nan 8.250 nan 0.000 0.487 65 G N 3.910 112.550 108.800 -0.267 0.000 2.284 65 G HA2 -0.300 3.661 3.960 0.000 0.000 0.230 65 G HA3 -0.300 3.661 3.960 0.000 0.000 0.230 65 G C 0.952 175.782 174.900 -0.118 0.000 1.021 65 G CA 0.375 45.373 45.100 -0.170 0.000 0.619 65 G HN 0.687 nan 8.290 nan 0.000 0.510 66 R N -0.985 119.466 120.500 -0.082 0.000 2.142 66 R HA 0.393 4.733 4.340 0.000 0.000 0.204 66 R C 0.704 177.147 176.300 0.239 0.000 1.059 66 R CA 0.407 56.547 56.100 0.066 0.000 1.055 66 R CB 0.120 30.480 30.300 0.100 0.000 0.976 66 R HN 0.282 nan 8.270 nan 0.000 0.483 67 F N 1.042 120.894 119.950 -0.164 0.000 2.380 67 F HA 0.392 4.919 4.527 0.000 0.000 0.319 67 F C 0.328 176.048 175.800 -0.134 0.000 1.113 67 F CA -0.931 57.001 58.000 -0.113 0.000 1.056 67 F CB 1.364 40.348 39.000 -0.028 0.000 1.289 67 F HN -0.271 nan 8.300 nan 0.000 0.515 68 T N 2.610 117.288 114.554 0.207 0.000 3.335 68 T HA 0.436 4.787 4.350 0.000 0.000 0.321 68 T C -0.434 174.424 174.700 0.262 0.000 0.960 68 T CA -0.448 61.798 62.100 0.244 0.000 1.034 68 T CB 0.727 69.637 68.868 0.071 0.000 1.040 68 T HN 0.234 nan 8.240 nan 0.000 0.454 69 I N 3.602 124.388 120.570 0.360 0.000 2.441 69 I HA 0.459 4.629 4.170 0.000 0.000 0.287 69 I C 0.801 177.032 176.117 0.189 0.000 1.049 69 I CA -0.138 61.278 61.300 0.194 0.000 1.381 69 I CB 1.019 39.081 38.000 0.103 0.000 1.409 69 I HN 0.689 nan 8.210 nan 0.000 0.523 70 S N 4.482 120.321 115.700 0.232 0.000 2.697 70 S HA 0.944 5.414 4.470 0.000 0.000 0.289 70 S C -0.821 173.982 174.600 0.338 0.000 1.149 70 S CA -0.895 57.447 58.200 0.236 0.000 0.850 70 S CB 2.420 65.736 63.200 0.194 0.000 1.151 70 S HN 0.798 nan 8.310 nan 0.000 0.491 71 A N 0.570 123.581 122.820 0.318 0.000 2.465 71 A HA 0.612 4.932 4.320 0.000 0.000 0.292 71 A C -1.753 176.036 177.584 0.342 0.000 1.041 71 A CA -0.532 51.737 52.037 0.387 0.000 0.718 71 A CB 1.358 20.571 19.000 0.355 0.000 1.266 71 A HN 0.727 nan 8.150 nan 0.000 0.403 72 D N 2.861 123.505 120.400 0.407 0.000 2.479 72 D HA 0.293 4.933 4.640 0.000 0.000 0.218 72 D C 1.165 177.627 176.300 0.270 0.000 1.131 72 D CA 0.235 54.414 54.000 0.298 0.000 0.916 72 D CB 0.903 41.909 40.800 0.343 0.000 1.022 72 D HN 0.457 nan 8.370 nan 0.000 0.515 73 T N 0.874 115.546 114.554 0.197 0.000 2.759 73 T HA -0.203 4.147 4.350 0.000 0.000 0.269 73 T C 1.927 176.700 174.700 0.122 0.000 1.042 73 T CA 1.535 63.727 62.100 0.153 0.000 1.140 73 T CB 0.017 68.888 68.868 0.005 0.000 0.864 73 T HN 0.392 nan 8.240 nan 0.000 0.455 74 S N 0.969 116.719 115.700 0.084 0.000 2.359 74 S HA -0.181 4.289 4.470 0.000 0.000 0.223 74 S C 1.957 176.585 174.600 0.048 0.000 1.039 74 S CA 1.444 59.676 58.200 0.053 0.000 1.042 74 S CB -0.212 63.015 63.200 0.044 0.000 0.915 74 S HN 0.254 nan 8.310 nan 0.000 0.439 75 K N 1.502 121.941 120.400 0.065 0.000 2.432 75 K HA 0.224 4.544 4.320 0.000 0.000 0.196 75 K C 0.686 177.262 176.600 -0.041 0.000 1.038 75 K CA 0.254 56.557 56.287 0.026 0.000 0.986 75 K CB -0.412 32.126 32.500 0.063 0.000 0.782 75 K HN 0.581 nan 8.250 nan 0.000 0.485 76 N N 0.440 119.142 118.700 0.003 0.000 2.783 76 N HA -0.156 4.584 4.740 0.000 0.000 0.247 76 N C -1.362 173.823 175.510 -0.543 0.000 1.089 76 N CA 0.799 53.792 53.050 -0.094 0.000 0.690 76 N CB -0.721 37.675 38.487 -0.152 0.000 0.991 76 N HN 0.109 nan 8.380 nan 0.000 0.552 77 T N 0.027 114.243 114.554 -0.563 0.000 2.916 77 T HA 0.668 5.018 4.350 0.000 0.000 0.298 77 T C -0.497 173.773 174.700 -0.717 0.000 1.031 77 T CA -0.228 61.428 62.100 -0.741 0.000 0.993 77 T CB 2.103 70.659 68.868 -0.521 0.000 1.045 77 T HN 0.341 nan 8.240 nan 0.000 0.454 78 A N 2.285 124.685 122.820 -0.700 0.000 2.325 78 A HA 0.881 5.201 4.320 0.000 0.000 0.333 78 A C -1.658 175.776 177.584 -0.250 0.000 1.155 78 A CA -0.645 51.279 52.037 -0.189 0.000 0.814 78 A CB 0.721 19.770 19.000 0.081 0.000 1.206 78 A HN 0.784 nan 8.150 nan 0.000 0.482 79 Y N 0.135 120.609 120.300 0.290 0.000 2.462 79 Y HA 0.594 5.144 4.550 0.000 0.000 0.346 79 Y C -0.508 175.449 175.900 0.093 0.000 0.976 79 Y CA -0.837 57.375 58.100 0.187 0.000 1.044 79 Y CB 2.200 40.702 38.460 0.069 0.000 1.230 79 Y HN 0.555 nan 8.280 nan 0.000 0.455 80 L N 3.415 124.594 121.223 -0.074 0.000 2.342 80 L HA 0.529 4.869 4.340 0.000 0.000 0.276 80 L C -0.844 175.799 176.870 -0.378 0.000 0.997 80 L CA -0.654 53.925 54.840 -0.434 0.000 0.838 80 L CB 1.232 42.522 42.059 -1.282 0.000 1.224 80 L HN 0.679 nan 8.230 nan 0.000 0.416 81 Q N 4.521 124.173 119.800 -0.246 0.000 2.235 81 Q HA 0.851 5.191 4.340 0.000 0.000 0.250 81 Q C -1.797 173.936 176.000 -0.445 0.000 0.909 81 Q CA -0.023 55.617 55.803 -0.272 0.000 0.910 81 Q CB 1.235 29.887 28.738 -0.142 0.000 1.223 81 Q HN 0.724 nan 8.270 nan 0.000 0.432 82 L N 2.726 123.981 121.223 0.053 0.000 2.700 82 L HA 0.517 4.857 4.340 0.000 0.000 0.255 82 L C -0.662 176.252 176.870 0.074 0.000 0.933 82 L CA -0.698 54.193 54.840 0.085 0.000 0.920 82 L CB 2.081 44.161 42.059 0.035 0.000 1.472 82 L HN 0.649 nan 8.230 nan 0.000 0.426 83 R N 0.306 120.862 120.500 0.093 0.000 2.943 83 R HA 0.715 5.055 4.340 0.000 0.000 0.246 83 R C 0.750 177.098 176.300 0.080 0.000 1.201 83 R CA -0.209 55.934 56.100 0.072 0.000 1.056 83 R CB 1.421 31.757 30.300 0.060 0.000 1.243 83 R HN 0.757 nan 8.270 nan 0.000 0.498 84 A N 1.075 123.936 122.820 0.069 0.000 1.933 84 A HA -0.181 4.139 4.320 0.000 0.000 0.218 84 A C 1.762 179.396 177.584 0.084 0.000 1.175 84 A CA 1.694 53.777 52.037 0.076 0.000 0.628 84 A CB -0.524 18.514 19.000 0.063 0.000 0.814 84 A HN 0.838 nan 8.150 nan 0.000 0.444 85 E N 0.158 120.402 120.200 0.074 0.000 2.268 85 E HA -0.212 4.138 4.350 0.000 0.000 0.195 85 E C 0.356 177.016 176.600 0.100 0.000 0.995 85 E CA 1.328 57.771 56.400 0.073 0.000 0.836 85 E CB -0.585 29.146 29.700 0.052 0.000 0.763 85 E HN 0.499 nan 8.360 nan 0.000 0.491 86 D N 1.426 121.906 120.400 0.133 0.000 2.371 86 D HA -0.024 4.616 4.640 0.000 0.000 0.221 86 D C 0.017 176.472 176.300 0.259 0.000 0.986 86 D CA 0.611 54.745 54.000 0.224 0.000 0.899 86 D CB -0.305 40.654 40.800 0.265 0.000 0.902 86 D HN 0.066 nan 8.370 nan 0.000 0.530 87 T N 1.279 115.938 114.554 0.175 0.000 2.829 87 T HA 0.425 4.775 4.350 0.000 0.000 0.293 87 T C 0.263 175.058 174.700 0.158 0.000 0.970 87 T CA 0.169 62.367 62.100 0.164 0.000 1.168 87 T CB 0.595 69.537 68.868 0.123 0.000 0.911 87 T HN 0.162 nan 8.240 nan 0.000 0.535 88 A N 3.240 126.179 122.820 0.198 0.000 2.483 88 A HA 0.648 4.968 4.320 0.000 0.000 0.294 88 A C -1.288 176.348 177.584 0.086 0.000 1.077 88 A CA -0.818 51.264 52.037 0.075 0.000 0.633 88 A CB 0.851 19.792 19.000 -0.100 0.000 1.318 88 A HN 0.548 nan 8.150 nan 0.000 0.455 89 V N 0.781 120.649 119.914 -0.076 0.000 2.370 89 V HA 0.455 4.575 4.120 0.000 0.000 0.279 89 V C -1.273 174.613 176.094 -0.347 0.000 1.029 89 V CA -0.177 62.029 62.300 -0.157 0.000 0.870 89 V CB 0.597 32.258 31.823 -0.270 0.000 0.984 89 V HN 0.631 nan 8.190 nan 0.000 0.451 90 Y N 4.429 124.602 120.300 -0.212 0.000 2.353 90 Y HA 0.546 5.096 4.550 0.000 0.000 0.340 90 Y C -0.206 175.722 175.900 0.047 0.000 0.972 90 Y CA -0.559 57.544 58.100 0.006 0.000 1.157 90 Y CB 0.984 39.521 38.460 0.130 0.000 1.157 90 Y HN 0.545 nan 8.280 nan 0.000 0.495 91 Y N 2.211 122.781 120.300 0.450 0.000 2.360 91 Y HA 0.495 5.045 4.550 0.000 0.000 0.337 91 Y C 0.284 176.260 175.900 0.127 0.000 1.039 91 Y CA -1.222 57.084 58.100 0.342 0.000 1.109 91 Y CB 1.146 39.889 38.460 0.471 0.000 1.201 91 Y HN 0.637 nan 8.280 nan 0.000 0.458 92 c N 1.095 119.625 118.600 -0.118 0.000 2.358 92 c HA 0.992 5.562 4.570 0.000 0.000 0.342 92 c C -0.090 173.793 174.090 -0.345 0.000 1.234 92 c CA -0.715 55.228 56.329 -0.642 0.000 1.969 92 c CB -0.005 41.727 42.510 -1.295 0.000 2.346 92 c HN 0.978 nan 8.230 nan 0.000 0.525 93 A N 3.231 125.795 122.820 -0.427 0.000 2.455 93 A HA 0.839 5.159 4.320 0.000 0.000 0.300 93 A C -0.336 177.076 177.584 -0.288 0.000 1.040 93 A CA -0.727 50.991 52.037 -0.533 0.000 0.697 93 A CB 1.079 19.231 19.000 -1.414 0.000 1.265 93 A HN 1.215 nan 8.150 nan 0.000 0.407 94 R N 0.910 121.313 120.500 -0.161 0.000 2.560 94 R HA 0.525 4.865 4.340 0.000 0.000 0.270 94 R C -0.826 175.480 176.300 0.009 0.000 1.074 94 R CA -0.205 55.879 56.100 -0.026 0.000 1.140 94 R CB 0.300 30.551 30.300 -0.081 0.000 1.073 94 R HN 0.834 nan 8.270 nan 0.000 0.527 95 Y N 2.867 123.132 120.300 -0.059 0.000 2.320 95 Y HA 0.316 4.866 4.550 0.000 0.000 0.334 95 Y C -1.151 174.781 175.900 0.054 0.000 1.055 95 Y CA -0.866 57.200 58.100 -0.057 0.000 1.143 95 Y CB 0.690 39.073 38.460 -0.128 0.000 1.193 95 Y HN 0.674 nan 8.280 nan 0.000 0.477 96 Y N 3.784 123.754 120.300 -0.549 0.000 2.518 96 Y HA 0.566 5.116 4.550 0.000 0.000 0.332 96 Y C 0.720 176.229 175.900 -0.651 0.000 1.276 96 Y CA -0.667 57.171 58.100 -0.436 0.000 1.418 96 Y CB 0.818 39.118 38.460 -0.267 0.000 1.527 96 Y HN 0.808 nan 8.280 nan 0.000 0.549 97 G N 1.094 109.398 108.800 -0.826 0.000 2.202 97 G HA2 0.210 4.170 3.960 0.000 0.000 0.251 97 G HA3 0.210 4.170 3.960 0.000 0.000 0.251 97 G C 0.581 175.269 174.900 -0.354 0.000 1.219 97 G CA 0.772 45.543 45.100 -0.549 0.000 0.943 97 G HN 1.052 nan 8.290 nan 0.000 0.465 98 T N -0.002 114.413 114.554 -0.232 0.000 4.386 98 T HA -0.031 4.319 4.350 0.000 0.000 0.320 98 T C 0.873 175.513 174.700 -0.099 0.000 0.916 98 T CA 2.156 64.208 62.100 -0.080 0.000 2.028 98 T CB -1.405 67.425 68.868 -0.064 0.000 1.935 98 T HN 2.911 nan 8.240 nan 0.000 0.894 99 G N -0.115 108.463 108.800 -0.370 0.000 2.653 99 G HA2 0.316 4.276 3.960 0.000 0.000 0.656 99 G HA3 0.316 4.276 3.960 0.000 0.000 0.656 99 G C -1.076 173.647 174.900 -0.296 0.000 1.419 99 G CA -0.403 44.565 45.100 -0.219 0.000 0.862 99 G HN 0.572 nan 8.290 nan 0.000 0.639 100 M N 2.165 121.798 119.600 0.056 0.000 2.259 100 M HA 0.393 4.873 4.480 0.000 0.000 0.304 100 M C 0.653 176.971 176.300 0.030 0.000 1.019 100 M CA -0.845 54.440 55.300 -0.025 0.000 0.922 100 M CB 2.107 34.542 32.600 -0.275 0.000 1.600 100 M HN 0.704 nan 8.290 nan 0.000 0.433 101 D N 1.504 121.837 120.400 -0.113 0.000 2.431 101 D HA -0.020 4.620 4.640 0.000 0.000 0.235 101 D C -0.275 175.861 176.300 -0.273 0.000 0.980 101 D CA 1.050 54.864 54.000 -0.311 0.000 0.912 101 D CB 0.076 40.505 40.800 -0.619 0.000 1.056 101 D HN 0.460 nan 8.370 nan 0.000 0.494 102 Y N -0.472 119.817 120.300 -0.019 0.000 2.328 102 Y HA 0.420 4.971 4.550 0.000 0.000 0.337 102 Y C -0.634 175.288 175.900 0.036 0.000 0.966 102 Y CA -1.187 56.935 58.100 0.036 0.000 1.136 102 Y CB 1.194 39.610 38.460 -0.074 0.000 1.170 102 Y HN -0.178 nan 8.280 nan 0.000 0.470 103 W N 1.424 122.760 121.300 0.060 0.000 2.639 103 W HA 0.668 5.328 4.660 0.000 0.000 0.347 103 W C 0.387 176.936 176.519 0.050 0.000 1.067 103 W CA -1.175 56.179 57.345 0.015 0.000 1.218 103 W CB 1.303 30.703 29.460 -0.101 0.000 1.393 103 W HN 0.638 nan 8.180 nan 0.000 0.557 104 G N 0.783 109.752 108.800 0.281 0.000 2.572 104 G HA2 0.273 4.233 3.960 0.000 0.000 0.261 104 G HA3 0.273 4.233 3.960 0.000 0.000 0.261 104 G C 0.457 175.546 174.900 0.314 0.000 1.197 104 G CA -0.411 44.829 45.100 0.233 0.000 0.870 104 G HN 0.548 nan 8.290 nan 0.000 0.548 105 Q N -0.060 119.880 119.800 0.233 0.000 2.181 105 Q HA 0.257 4.597 4.340 0.000 0.000 0.205 105 Q C 1.233 177.442 176.000 0.348 0.000 0.980 105 Q CA 0.761 56.702 55.803 0.230 0.000 0.862 105 Q CB -0.583 28.238 28.738 0.138 0.000 0.905 105 Q HN 1.767 nan 8.270 nan 0.000 0.429 106 G N -0.031 108.975 108.800 0.344 0.000 3.039 106 G HA2 0.013 3.973 3.960 0.000 0.000 0.686 106 G HA3 0.013 3.973 3.960 0.000 0.000 0.686 106 G C -0.404 174.548 174.900 0.087 0.000 1.066 106 G CA -0.422 44.813 45.100 0.226 0.000 0.774 106 G HN 0.566 nan 8.290 nan 0.000 0.591 107 T N 1.057 115.658 114.554 0.078 0.000 2.895 107 T HA 0.707 5.057 4.350 0.000 0.000 0.283 107 T C 0.339 175.066 174.700 0.044 0.000 1.014 107 T CA -1.036 61.099 62.100 0.059 0.000 1.037 107 T CB 2.346 71.259 68.868 0.076 0.000 1.006 107 T HN 1.224 nan 8.240 nan 0.000 0.468 108 L N 3.458 124.688 121.223 0.011 0.000 2.255 108 L HA 0.489 4.829 4.340 0.000 0.000 0.289 108 L C -1.054 175.822 176.870 0.011 0.000 1.046 108 L CA -0.611 54.237 54.840 0.013 0.000 0.816 108 L CB 0.623 42.662 42.059 -0.032 0.000 1.197 108 L HN 0.578 nan 8.230 nan 0.000 0.427 109 V N 4.507 124.463 119.914 0.071 0.000 2.350 109 V HA 0.297 4.417 4.120 0.000 0.000 0.276 109 V C 0.465 176.592 176.094 0.055 0.000 1.028 109 V CA -0.365 61.941 62.300 0.009 0.000 0.860 109 V CB 1.437 33.197 31.823 -0.104 0.000 0.990 109 V HN 0.836 nan 8.190 nan 0.000 0.453 110 T N 5.263 119.829 114.554 0.020 0.000 2.864 110 T HA 0.473 4.823 4.350 0.000 0.000 0.310 110 T C -0.681 174.064 174.700 0.074 0.000 1.040 110 T CA -0.358 61.770 62.100 0.047 0.000 0.977 110 T CB 0.819 69.683 68.868 -0.006 0.000 0.976 110 T HN 0.321 nan 8.240 nan 0.000 0.459 111 V N 5.147 125.117 119.914 0.094 0.000 2.408 111 V HA 0.660 4.780 4.120 0.000 0.000 0.267 111 V C 0.426 176.597 176.094 0.129 0.000 1.047 111 V CA -0.183 62.174 62.300 0.094 0.000 0.937 111 V CB 0.745 32.619 31.823 0.084 0.000 0.999 111 V HN 0.935 nan 8.190 nan 0.000 0.472 112 S N 2.699 118.486 115.700 0.145 0.000 2.552 112 S HA 0.333 4.803 4.470 0.000 0.000 0.272 112 S C 0.720 175.390 174.600 0.117 0.000 1.150 112 S CA 0.048 58.343 58.200 0.159 0.000 0.849 112 S CB 2.078 65.453 63.200 0.292 0.000 1.113 112 S HN 0.819 nan 8.310 nan 0.000 0.458 113 S N 1.736 117.474 115.700 0.063 0.000 2.562 113 S HA 0.387 4.858 4.470 0.000 0.000 0.221 113 S C 0.963 175.564 174.600 0.002 0.000 0.975 113 S CA 0.247 58.465 58.200 0.030 0.000 0.918 113 S CB -0.317 62.889 63.200 0.010 0.000 0.772 113 S HN 1.052 nan 8.310 nan 0.000 0.531 114 A N 1.954 124.753 122.820 -0.035 0.000 2.386 114 A HA 0.582 4.902 4.320 0.000 0.000 0.246 114 A C 0.653 178.191 177.584 -0.077 0.000 1.089 114 A CA -0.418 51.517 52.037 -0.170 0.000 0.790 114 A CB 0.040 18.719 19.000 -0.534 0.000 1.042 114 A HN 0.366 nan 8.150 nan 0.000 0.497 115 S N -0.522 115.110 115.700 -0.113 0.000 2.614 115 S HA 0.424 4.895 4.470 0.000 0.000 0.265 115 S C 0.235 174.903 174.600 0.114 0.000 1.303 115 S CA -0.329 57.872 58.200 0.001 0.000 1.000 115 S CB 0.790 63.979 63.200 -0.019 0.000 0.935 115 S HN 0.722 nan 8.310 nan 0.000 0.551 116 T N 3.053 117.705 114.554 0.165 0.000 2.771 116 T HA 0.372 4.722 4.350 0.000 0.000 0.291 116 T C -0.227 174.583 174.700 0.182 0.000 0.954 116 T CA -0.492 61.760 62.100 0.253 0.000 1.045 116 T CB 0.397 69.387 68.868 0.202 0.000 0.917 116 T HN 0.193 nan 8.240 nan 0.000 0.484 117 K N 1.999 122.530 120.400 0.219 0.000 2.397 117 K HA 0.529 4.849 4.320 0.000 0.000 0.253 117 K C 0.200 176.802 176.600 0.002 0.000 0.932 117 K CA -0.553 55.800 56.287 0.110 0.000 0.795 117 K CB 2.162 34.727 32.500 0.108 0.000 1.159 117 K HN 0.796 nan 8.250 nan 0.000 0.424 118 G N 3.513 112.280 108.800 -0.056 0.000 2.476 118 G HA2 0.376 4.336 3.960 0.000 0.000 0.269 118 G HA3 0.376 4.336 3.960 0.000 0.000 0.269 118 G C -2.366 172.454 174.900 -0.134 0.000 1.195 118 G CA -0.868 44.118 45.100 -0.190 0.000 0.843 118 G HN 0.272 nan 8.290 nan 0.000 0.545 119 P HA 0.258 nan 4.420 nan 0.000 0.277 119 P C -0.417 176.815 177.300 -0.113 0.000 1.240 119 P CA -0.404 62.663 63.100 -0.057 0.000 0.798 119 P CB 1.460 33.118 31.700 -0.070 0.000 0.979 120 S N 0.594 116.208 115.700 -0.142 0.000 2.525 120 S HA 0.395 4.865 4.470 0.000 0.000 0.278 120 S C 0.012 174.250 174.600 -0.604 0.000 1.234 120 S CA -0.618 57.359 58.200 -0.371 0.000 1.058 120 S CB 0.737 63.722 63.200 -0.359 0.000 0.983 120 S HN 0.223 nan 8.310 nan 0.000 0.495 121 V N 4.189 123.696 119.914 -0.677 0.000 2.378 121 V HA 0.509 4.629 4.120 0.000 0.000 0.288 121 V C -1.173 174.583 176.094 -0.563 0.000 1.016 121 V CA -0.577 61.424 62.300 -0.499 0.000 0.840 121 V CB 0.311 31.988 31.823 -0.244 0.000 0.994 121 V HN 0.738 nan 8.190 nan 0.000 0.431 122 F N 6.134 126.109 119.950 0.042 0.000 2.495 122 F HA 0.655 5.182 4.527 0.000 0.000 0.327 122 F C -2.214 173.624 175.800 0.064 0.000 1.103 122 F CA -3.050 54.978 58.000 0.047 0.000 0.949 122 F CB 1.962 40.989 39.000 0.046 0.000 1.142 122 F HN 0.271 nan 8.300 nan 0.000 0.457 123 P HA 0.249 nan 4.420 nan 0.000 0.280 123 P C -0.883 176.528 177.300 0.185 0.000 1.244 123 P CA -0.227 62.990 63.100 0.196 0.000 0.784 123 P CB 1.297 33.096 31.700 0.167 0.000 0.913 124 L N 2.563 123.898 121.223 0.187 0.000 2.315 124 L HA 0.433 4.773 4.340 0.000 0.000 0.278 124 L C 0.952 177.893 176.870 0.119 0.000 1.088 124 L CA -0.737 54.189 54.840 0.143 0.000 0.899 124 L CB 0.356 42.505 42.059 0.149 0.000 1.277 124 L HN 0.365 nan 8.230 nan 0.000 0.431 125 A N 5.755 128.633 122.820 0.096 0.000 2.388 125 A HA 0.640 4.960 4.320 0.000 0.000 0.257 125 A C -1.947 175.667 177.584 0.051 0.000 1.095 125 A CA -1.005 51.080 52.037 0.080 0.000 0.791 125 A CB -0.104 18.941 19.000 0.075 0.000 1.029 125 A HN 0.446 nan 8.150 nan 0.000 0.489 126 P HA 0.274 nan 4.420 nan 0.000 0.274 126 P C 0.293 177.605 177.300 0.021 0.000 1.256 126 P CA -0.167 62.942 63.100 0.016 0.000 0.795 126 P CB 1.533 33.231 31.700 -0.002 0.000 1.038 127 S N -0.293 115.415 115.700 0.013 0.000 4.311 127 S HA 0.468 4.938 4.470 0.000 0.000 0.200 127 S C 0.424 175.032 174.600 0.012 0.000 1.007 127 S CA -0.238 57.971 58.200 0.014 0.000 1.754 127 S CB -0.161 63.045 63.200 0.011 0.000 0.728 127 S HN 0.566 nan 8.310 nan 0.000 0.760 135 T N 1.462 116.011 114.554 -0.008 0.000 2.812 135 T HA 0.754 5.104 4.350 0.000 0.000 0.282 135 T C -0.341 174.345 174.700 -0.024 0.000 0.990 135 T CA 0.366 62.456 62.100 -0.017 0.000 0.960 135 T CB 1.871 70.729 68.868 -0.018 0.000 0.948 135 T HN 0.946 nan 8.240 nan 0.000 0.438 136 A N 2.254 125.051 122.820 -0.038 0.000 2.324 136 A HA 0.911 5.231 4.320 0.000 0.000 0.330 136 A C -0.092 177.441 177.584 -0.086 0.000 1.165 136 A CA -0.837 51.171 52.037 -0.048 0.000 0.813 136 A CB 0.807 19.783 19.000 -0.041 0.000 1.197 136 A HN 1.071 nan 8.150 nan 0.000 0.484 137 A N 1.396 124.172 122.820 -0.072 0.000 2.340 137 A HA 0.851 5.171 4.320 0.000 0.000 0.331 137 A C -0.634 176.893 177.584 -0.095 0.000 1.140 137 A CA -0.428 51.555 52.037 -0.091 0.000 0.801 137 A CB 0.674 19.652 19.000 -0.037 0.000 1.234 137 A HN 2.032 nan 8.150 nan 0.000 0.469 138 L N -1.116 120.020 121.223 -0.146 0.000 2.720 138 L HA 1.066 5.406 4.340 0.000 0.000 0.261 138 L C -0.102 176.728 176.870 -0.067 0.000 1.046 138 L CA 0.082 54.867 54.840 -0.092 0.000 0.886 138 L CB 1.291 43.273 42.059 -0.128 0.000 1.493 138 L HN 1.470 nan 8.230 nan 0.000 0.407 139 G N -1.445 107.435 108.800 0.134 0.000 2.489 139 G HA2 0.553 4.513 3.960 0.000 0.000 0.305 139 G HA3 0.553 4.513 3.960 0.000 0.000 0.305 139 G C -2.029 173.160 174.900 0.481 0.000 1.311 139 G CA -0.335 44.992 45.100 0.378 0.000 0.813 139 G HN 0.805 nan 8.290 nan 0.000 0.480 140 c N -0.427 118.445 118.600 0.453 0.000 2.455 140 c HA 0.748 5.318 4.570 0.000 0.000 0.320 140 c C -0.428 173.786 174.090 0.207 0.000 1.226 140 c CA -0.506 55.965 56.329 0.236 0.000 1.569 140 c CB 0.752 43.283 42.510 0.035 0.000 2.200 140 c HN 0.737 nan 8.230 nan 0.000 0.491 141 L N 4.733 126.068 121.223 0.187 0.000 2.272 141 L HA 0.632 4.972 4.340 0.000 0.000 0.289 141 L C -0.518 176.436 176.870 0.140 0.000 1.032 141 L CA 0.224 55.182 54.840 0.198 0.000 0.810 141 L CB 1.250 43.465 42.059 0.260 0.000 1.205 141 L HN 0.508 nan 8.230 nan 0.000 0.422 142 V N 5.798 125.799 119.914 0.144 0.000 2.259 142 V HA 0.383 4.503 4.120 0.000 0.000 0.267 142 V C 0.137 176.367 176.094 0.226 0.000 1.051 142 V CA -0.659 61.711 62.300 0.115 0.000 0.830 142 V CB 0.518 32.402 31.823 0.102 0.000 1.080 142 V HN 0.702 nan 8.190 nan 0.000 0.467 143 K N 2.733 123.232 120.400 0.165 0.000 2.123 143 K HA 0.399 4.720 4.320 0.000 0.000 0.259 143 K C -0.608 176.092 176.600 0.166 0.000 0.960 143 K CA -0.500 55.905 56.287 0.196 0.000 0.872 143 K CB 0.855 33.520 32.500 0.274 0.000 1.079 143 K HN 0.607 nan 8.250 nan 0.000 0.440 144 D N 2.324 122.785 120.400 0.103 0.000 3.357 144 D HA -0.221 4.419 4.640 0.000 0.000 0.238 144 D C -1.387 174.981 176.300 0.114 0.000 1.126 144 D CA 1.296 55.331 54.000 0.058 0.000 0.984 144 D CB -1.024 39.821 40.800 0.074 0.000 0.925 144 D HN 0.538 nan 8.370 nan 0.000 0.414 145 Y N -0.864 119.494 120.300 0.096 0.000 2.615 145 Y HA 0.814 5.364 4.550 0.000 0.000 0.341 145 Y C -1.365 174.718 175.900 0.304 0.000 1.089 145 Y CA -1.606 56.527 58.100 0.056 0.000 1.049 145 Y CB 1.731 40.115 38.460 -0.127 0.000 1.296 145 Y HN 0.028 nan 8.280 nan 0.000 0.470 146 F N 2.901 123.064 119.950 0.355 0.000 2.672 146 F HA 0.695 5.222 4.527 0.000 0.000 0.311 146 F C -3.053 173.009 175.800 0.437 0.000 1.113 146 F CA -1.970 56.279 58.000 0.416 0.000 0.996 146 F CB 2.344 41.471 39.000 0.213 0.000 1.286 146 F HN 0.443 nan 8.300 nan 0.000 0.441 147 P HA 0.260 nan 4.420 nan 0.000 0.321 147 P C -0.941 176.286 177.300 -0.122 0.000 1.304 147 P CA -0.234 62.379 63.100 -0.810 0.000 0.759 147 P CB 0.894 32.024 31.700 -0.951 0.000 1.385 148 E N 0.157 120.162 120.200 -0.325 0.000 2.408 148 E HA 0.181 4.531 4.350 0.000 0.000 0.259 148 E C -1.824 174.650 176.600 -0.209 0.000 1.110 148 E CA -0.734 55.523 56.400 -0.238 0.000 0.929 148 E CB -0.458 29.017 29.700 -0.376 0.000 0.971 148 E HN 0.412 nan 8.360 nan 0.000 0.438 149 P HA 0.353 nan 4.420 nan 0.000 0.288 149 P C -0.960 176.199 177.300 -0.234 0.000 1.300 149 P CA -0.696 62.305 63.100 -0.165 0.000 0.910 149 P CB 1.323 32.946 31.700 -0.129 0.000 1.256 150 V N 0.521 120.307 119.914 -0.213 0.000 2.495 150 V HA 0.501 4.621 4.120 0.000 0.000 0.298 150 V C 0.301 176.311 176.094 -0.140 0.000 1.031 150 V CA -0.355 61.789 62.300 -0.259 0.000 0.871 150 V CB 1.739 33.278 31.823 -0.475 0.000 0.988 150 V HN 0.821 nan 8.190 nan 0.000 0.432 151 T N 2.111 116.590 114.554 -0.125 0.000 2.824 151 T HA 0.819 5.169 4.350 0.000 0.000 0.280 151 T C -0.792 173.853 174.700 -0.092 0.000 0.995 151 T CA -0.646 61.404 62.100 -0.083 0.000 1.009 151 T CB 1.603 70.428 68.868 -0.072 0.000 0.955 151 T HN 0.336 nan 8.240 nan 0.000 0.452 152 V N 3.035 122.905 119.914 -0.072 0.000 2.656 152 V HA 0.826 4.946 4.120 0.000 0.000 0.307 152 V C -0.095 175.940 176.094 -0.099 0.000 1.051 152 V CA -0.811 61.417 62.300 -0.120 0.000 0.893 152 V CB 1.873 33.633 31.823 -0.105 0.000 0.999 152 V HN 1.291 nan 8.190 nan 0.000 0.426 153 S N 2.121 117.717 115.700 -0.174 0.000 2.564 153 S HA 0.783 5.253 4.470 0.000 0.000 0.274 153 S C -1.796 172.686 174.600 -0.196 0.000 1.124 153 S CA -0.854 57.298 58.200 -0.079 0.000 0.869 153 S CB 1.620 64.808 63.200 -0.021 0.000 1.105 153 S HN 0.529 nan 8.310 nan 0.000 0.472 154 W N 1.433 122.745 121.300 0.021 0.000 2.478 154 W HA 0.550 5.210 4.660 0.000 0.000 0.318 154 W C 0.185 176.733 176.519 0.048 0.000 1.062 154 W CA -0.225 57.148 57.345 0.046 0.000 1.210 154 W CB 0.751 30.247 29.460 0.059 0.000 1.325 154 W HN 0.833 nan 8.180 nan 0.000 0.496 155 N N 2.245 121.098 118.700 0.256 0.000 2.716 155 N HA -0.252 4.488 4.740 0.000 0.000 0.250 155 N C 0.204 175.766 175.510 0.087 0.000 1.033 155 N CA 1.705 54.847 53.050 0.153 0.000 0.727 155 N CB -1.569 37.019 38.487 0.167 0.000 0.950 155 N HN 0.598 nan 8.380 nan 0.000 0.541 156 S N -3.365 112.364 115.700 0.049 0.000 3.476 156 S HA -0.178 4.292 4.470 0.000 0.000 0.309 156 S C 1.300 175.920 174.600 0.032 0.000 1.222 156 S CA 1.875 60.088 58.200 0.022 0.000 0.922 156 S CB -1.547 61.661 63.200 0.015 0.000 1.023 156 S HN 1.616 nan 8.310 nan 0.000 0.591 157 G N -0.387 108.448 108.800 0.059 0.000 2.201 157 G HA2 0.008 3.968 3.960 0.000 0.000 0.212 157 G HA3 0.008 3.968 3.960 0.000 0.000 0.212 157 G C 0.665 175.604 174.900 0.065 0.000 0.994 157 G CA 0.699 45.833 45.100 0.058 0.000 0.644 157 G HN 1.709 nan 8.290 nan 0.000 0.508 158 A N -0.813 122.052 122.820 0.076 0.000 2.235 158 A HA 0.651 4.971 4.320 0.000 0.000 0.208 158 A C 0.725 178.357 177.584 0.079 0.000 1.172 158 A CA 1.473 53.549 52.037 0.066 0.000 0.786 158 A CB 0.083 19.118 19.000 0.057 0.000 0.804 158 A HN 1.318 nan 8.150 nan 0.000 0.479 159 L N -0.650 120.639 121.223 0.111 0.000 2.439 159 L HA 0.521 4.861 4.340 0.000 0.000 0.270 159 L C 0.571 177.489 176.870 0.080 0.000 0.972 159 L CA 0.712 55.612 54.840 0.100 0.000 0.836 159 L CB 2.038 44.186 42.059 0.149 0.000 1.255 159 L HN 0.189 nan 8.230 nan 0.000 0.404 160 T N -1.337 113.230 114.554 0.022 0.000 2.993 160 T HA 0.183 4.533 4.350 0.000 0.000 0.260 160 T C 0.647 175.307 174.700 -0.066 0.000 0.939 160 T CA 0.397 62.492 62.100 -0.009 0.000 0.886 160 T CB 0.020 68.886 68.868 -0.004 0.000 1.209 160 T HN 0.465 nan 8.240 nan 0.000 0.518 161 S N 1.342 117.005 115.700 -0.061 0.000 2.488 161 S HA 0.462 4.932 4.470 0.000 0.000 0.278 161 S C 1.483 176.008 174.600 -0.126 0.000 1.259 161 S CA 0.683 58.834 58.200 -0.081 0.000 1.061 161 S CB -0.554 62.617 63.200 -0.049 0.000 0.910 161 S HN 1.418 nan 8.310 nan 0.000 0.491 162 G N 3.270 111.974 108.800 -0.161 0.000 2.160 162 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 162 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 162 G C -0.078 174.663 174.900 -0.265 0.000 1.022 162 G CA 0.128 45.117 45.100 -0.184 0.000 0.741 162 G HN 0.910 nan 8.290 nan 0.000 0.508 163 V N 2.057 121.769 119.914 -0.336 0.000 2.427 163 V HA 0.567 4.688 4.120 0.000 0.000 0.286 163 V C 0.036 175.854 176.094 -0.460 0.000 1.034 163 V CA -0.796 61.321 62.300 -0.305 0.000 0.893 163 V CB 1.567 33.296 31.823 -0.156 0.000 0.982 163 V HN 0.382 nan 8.190 nan 0.000 0.452 164 H N 2.365 121.356 119.070 -0.132 0.000 2.658 164 H HA 0.381 4.937 4.556 0.000 0.000 0.337 164 H C -0.632 174.562 175.328 -0.222 0.000 1.009 164 H CA -0.421 55.473 56.048 -0.257 0.000 1.231 164 H CB 2.092 31.577 29.762 -0.463 0.000 1.508 164 H HN 0.495 nan 8.280 nan 0.000 0.517 165 T N 5.180 119.696 114.554 -0.064 0.000 2.801 165 T HA 0.248 4.598 4.350 0.000 0.000 0.306 165 T C 0.346 175.040 174.700 -0.010 0.000 1.020 165 T CA -0.500 61.624 62.100 0.039 0.000 0.948 165 T CB -0.144 68.777 68.868 0.089 0.000 0.962 165 T HN 0.204 nan 8.240 nan 0.000 0.465 166 F N 3.845 123.880 119.950 0.141 0.000 2.450 166 F HA 0.321 4.848 4.527 0.000 0.000 0.339 166 F C -1.455 174.409 175.800 0.106 0.000 1.146 166 F CA -1.981 56.088 58.000 0.114 0.000 1.267 166 F CB 0.015 39.076 39.000 0.102 0.000 1.178 166 F HN 0.345 nan 8.300 nan 0.000 0.585 167 P HA 0.112 nan 4.420 nan 0.000 0.267 167 P C -1.043 176.385 177.300 0.214 0.000 1.200 167 P CA -0.325 62.895 63.100 0.200 0.000 0.772 167 P CB 0.409 32.209 31.700 0.167 0.000 0.855 168 A N 2.520 125.451 122.820 0.184 0.000 2.477 168 A HA 0.343 4.663 4.320 0.000 0.000 0.246 168 A C -0.087 177.637 177.584 0.233 0.000 1.078 168 A CA -0.140 52.029 52.037 0.219 0.000 0.770 168 A CB -0.174 18.928 19.000 0.170 0.000 1.011 168 A HN 0.370 nan 8.150 nan 0.000 0.494 169 V N 3.701 123.742 119.914 0.213 0.000 2.472 169 V HA 0.309 4.429 4.120 0.000 0.000 0.290 169 V C 0.260 176.429 176.094 0.126 0.000 1.037 169 V CA -0.617 61.773 62.300 0.150 0.000 0.908 169 V CB 1.466 33.334 31.823 0.076 0.000 0.985 169 V HN 0.794 nan 8.190 nan 0.000 0.454 170 L N 4.693 125.943 121.223 0.044 0.000 2.260 170 L HA 0.401 4.741 4.340 0.000 0.000 0.289 170 L C 0.354 177.149 176.870 -0.126 0.000 1.057 170 L CA -0.141 54.593 54.840 -0.177 0.000 0.811 170 L CB 1.179 43.116 42.059 -0.202 0.000 1.184 170 L HN 0.800 nan 8.230 nan 0.000 0.429 171 Q N 1.221 120.929 119.800 -0.153 0.000 2.316 171 Q HA 0.104 4.445 4.340 0.000 0.000 0.215 171 Q C 1.281 177.222 176.000 -0.098 0.000 1.020 171 Q CA 0.051 55.796 55.803 -0.096 0.000 0.970 171 Q CB 1.136 29.826 28.738 -0.080 0.000 1.187 171 Q HN 0.797 nan 8.270 nan 0.000 0.546 172 S N -0.677 114.982 115.700 -0.068 0.000 2.419 172 S HA -0.165 4.305 4.470 0.000 0.000 0.233 172 S C 1.780 176.336 174.600 -0.073 0.000 1.016 172 S CA 1.322 59.485 58.200 -0.062 0.000 0.974 172 S CB -0.373 62.800 63.200 -0.044 0.000 0.786 172 S HN 0.649 nan 8.310 nan 0.000 0.492 173 S N 0.766 116.420 115.700 -0.078 0.000 2.555 173 S HA 0.333 4.803 4.470 0.000 0.000 0.230 173 S C 1.683 176.210 174.600 -0.121 0.000 0.978 173 S CA 0.544 58.693 58.200 -0.084 0.000 0.934 173 S CB -0.943 62.217 63.200 -0.067 0.000 0.766 173 S HN 1.523 nan 8.310 nan 0.000 0.533 174 G N -0.036 108.674 108.800 -0.150 0.000 2.143 174 G HA2 -0.197 3.763 3.960 0.000 0.000 0.249 174 G HA3 -0.197 3.763 3.960 0.000 0.000 0.249 174 G C -0.316 174.439 174.900 -0.241 0.000 0.981 174 G CA 0.253 45.230 45.100 -0.203 0.000 0.665 174 G HN 0.475 nan 8.290 nan 0.000 0.528 175 L N -0.056 121.044 121.223 -0.206 0.000 2.334 175 L HA 0.737 5.077 4.340 0.000 0.000 0.276 175 L C 0.330 177.030 176.870 -0.283 0.000 1.014 175 L CA -1.545 53.205 54.840 -0.151 0.000 0.815 175 L CB 1.085 43.100 42.059 -0.072 0.000 1.268 175 L HN 0.133 nan 8.230 nan 0.000 0.428 176 Y N 0.748 120.885 120.300 -0.272 0.000 2.301 176 Y HA 0.538 5.088 4.550 0.000 0.000 0.328 176 Y C 0.678 176.199 175.900 -0.633 0.000 1.242 176 Y CA 0.213 57.996 58.100 -0.528 0.000 1.323 176 Y CB 1.549 39.501 38.460 -0.846 0.000 1.266 176 Y HN 0.535 nan 8.280 nan 0.000 0.527 177 S N 2.783 118.404 115.700 -0.130 0.000 2.566 177 S HA 0.732 5.202 4.470 0.000 0.000 0.273 177 S C -1.794 172.911 174.600 0.174 0.000 1.157 177 S CA -0.724 57.502 58.200 0.044 0.000 0.938 177 S CB 0.314 63.545 63.200 0.051 0.000 1.087 177 S HN 0.612 nan 8.310 nan 0.000 0.474 178 L N 1.609 122.999 121.223 0.277 0.000 2.341 178 L HA 1.003 5.343 4.340 0.000 0.000 0.254 178 L C -0.786 176.226 176.870 0.237 0.000 1.040 178 L CA -0.572 54.423 54.840 0.259 0.000 0.837 178 L CB 1.664 43.909 42.059 0.309 0.000 1.425 178 L HN 0.461 nan 8.230 nan 0.000 0.414 179 S N -0.162 115.695 115.700 0.261 0.000 2.513 179 S HA 0.786 5.256 4.470 0.000 0.000 0.299 179 S C -0.696 174.156 174.600 0.420 0.000 1.087 179 S CA -0.693 57.678 58.200 0.286 0.000 1.012 179 S CB 1.538 64.857 63.200 0.197 0.000 1.044 179 S HN 0.791 nan 8.310 nan 0.000 0.485 180 S N 1.533 117.458 115.700 0.375 0.000 2.659 180 S HA 0.676 5.146 4.470 0.000 0.000 0.312 180 S C -0.974 173.924 174.600 0.497 0.000 1.114 180 S CA -0.511 57.942 58.200 0.421 0.000 1.063 180 S CB 0.885 64.300 63.200 0.360 0.000 0.996 180 S HN 0.634 nan 8.310 nan 0.000 0.478 181 V N 5.291 125.434 119.914 0.382 0.000 2.864 181 V HA 0.924 5.044 4.120 0.000 0.000 0.314 181 V C -0.923 175.164 176.094 -0.011 0.000 1.073 181 V CA -0.404 62.030 62.300 0.224 0.000 0.956 181 V CB 2.107 34.098 31.823 0.280 0.000 1.023 181 V HN 0.717 nan 8.190 nan 0.000 0.435 182 V N 4.693 124.457 119.914 -0.250 0.000 2.888 182 V HA 0.754 4.874 4.120 0.000 0.000 0.309 182 V C -0.317 175.582 176.094 -0.325 0.000 1.114 182 V CA 0.188 62.242 62.300 -0.410 0.000 0.940 182 V CB 2.738 34.020 31.823 -0.902 0.000 1.021 182 V HN 1.138 nan 8.190 nan 0.000 0.426 183 T N 3.780 118.199 114.554 -0.226 0.000 2.837 183 T HA 0.830 5.180 4.350 0.000 0.000 0.285 183 T C -0.374 174.201 174.700 -0.208 0.000 0.984 183 T CA -0.180 61.816 62.100 -0.173 0.000 1.049 183 T CB 1.327 70.148 68.868 -0.077 0.000 0.947 183 T HN 1.644 nan 8.240 nan 0.000 0.472 184 V N -1.022 118.775 119.914 -0.195 0.000 3.188 184 V HA 0.788 4.908 4.120 0.000 0.000 0.305 184 V C -3.203 172.851 176.094 -0.067 0.000 1.232 184 V CA -3.132 59.081 62.300 -0.146 0.000 1.043 184 V CB 1.389 33.065 31.823 -0.245 0.000 1.068 184 V HN 0.666 nan 8.190 nan 0.000 0.439 185 P HA 0.328 nan 4.420 nan 0.000 0.269 185 P C 0.696 178.006 177.300 0.017 0.000 1.215 185 P CA 0.150 63.252 63.100 0.004 0.000 0.780 185 P CB 0.877 32.589 31.700 0.020 0.000 0.898 186 S N 0.946 116.653 115.700 0.012 0.000 2.368 186 S HA -0.133 4.337 4.470 0.000 0.000 0.224 186 S C 1.816 176.436 174.600 0.033 0.000 1.029 186 S CA 1.796 60.007 58.200 0.018 0.000 0.988 186 S CB -0.836 62.371 63.200 0.011 0.000 0.838 186 S HN 0.682 nan 8.310 nan 0.000 0.462 187 S N 2.061 117.779 115.700 0.030 0.000 2.474 187 S HA -0.064 4.406 4.470 0.000 0.000 0.235 187 S C 1.837 176.462 174.600 0.041 0.000 0.997 187 S CA 1.014 59.233 58.200 0.030 0.000 0.949 187 S CB -0.562 62.651 63.200 0.021 0.000 0.766 187 S HN 0.594 nan 8.310 nan 0.000 0.517 188 S N 1.310 117.047 115.700 0.060 0.000 2.489 188 S HA 0.206 4.676 4.470 0.000 0.000 0.228 188 S C 0.652 175.313 174.600 0.102 0.000 0.995 188 S CA -0.311 57.935 58.200 0.077 0.000 0.934 188 S CB -0.817 62.452 63.200 0.117 0.000 0.771 188 S HN 0.500 nan 8.310 nan 0.000 0.522 189 L N 1.879 123.176 121.223 0.124 0.000 2.453 189 L HA 0.443 4.783 4.340 0.000 0.000 0.272 189 L C 1.722 178.637 176.870 0.074 0.000 1.182 189 L CA 0.673 55.597 54.840 0.140 0.000 0.858 189 L CB 0.195 42.324 42.059 0.117 0.000 1.120 189 L HN 0.499 nan 8.230 nan 0.000 0.474 190 G N 1.586 110.423 108.800 0.062 0.000 2.454 190 G HA2 -0.345 3.616 3.960 0.000 0.000 0.225 190 G HA3 -0.345 3.616 3.960 0.000 0.000 0.225 190 G C 0.908 175.809 174.900 0.003 0.000 1.138 190 G CA 0.468 45.587 45.100 0.031 0.000 0.667 190 G HN 0.572 nan 8.290 nan 0.000 0.512 191 T N 1.690 116.240 114.554 -0.006 0.000 2.735 191 T HA 0.179 4.529 4.350 0.000 0.000 0.256 191 T C 1.119 175.773 174.700 -0.077 0.000 1.042 191 T CA 1.322 63.406 62.100 -0.028 0.000 1.147 191 T CB -0.088 68.769 68.868 -0.017 0.000 0.865 191 T HN 0.391 nan 8.240 nan 0.000 0.421 192 Q N 1.903 121.625 119.800 -0.130 0.000 2.340 192 Q HA 0.288 4.628 4.340 0.000 0.000 0.249 192 Q C -0.695 175.046 176.000 -0.431 0.000 0.957 192 Q CA 0.437 56.054 55.803 -0.310 0.000 0.882 192 Q CB 1.053 29.524 28.738 -0.445 0.000 1.235 192 Q HN 0.247 nan 8.270 nan 0.000 0.439 193 T N 3.543 117.846 114.554 -0.418 0.000 2.756 193 T HA 0.391 4.741 4.350 0.000 0.000 0.290 193 T C -0.854 173.655 174.700 -0.318 0.000 0.985 193 T CA -0.343 61.595 62.100 -0.270 0.000 0.955 193 T CB 0.036 68.842 68.868 -0.103 0.000 0.930 193 T HN 0.214 nan 8.240 nan 0.000 0.451 194 Y N 3.884 124.255 120.300 0.119 0.000 2.417 194 Y HA 0.516 5.066 4.550 0.000 0.000 0.336 194 Y C 0.346 176.414 175.900 0.280 0.000 0.961 194 Y CA -1.742 56.487 58.100 0.215 0.000 1.215 194 Y CB -0.016 38.550 38.460 0.178 0.000 1.120 194 Y HN 0.589 nan 8.280 nan 0.000 0.499 195 I N 1.160 121.945 120.570 0.358 0.000 2.493 195 I HA 0.742 4.912 4.170 0.000 0.000 0.298 195 I C -0.328 175.826 176.117 0.062 0.000 0.998 195 I CA -1.191 60.222 61.300 0.189 0.000 1.137 195 I CB 1.412 39.458 38.000 0.076 0.000 1.310 195 I HN 0.572 nan 8.210 nan 0.000 0.445 196 c N 4.154 122.586 118.600 -0.279 0.000 2.322 196 c HA 0.664 5.234 4.570 0.000 0.000 0.324 196 c C -0.576 173.232 174.090 -0.470 0.000 1.284 196 c CA -0.508 55.309 56.329 -0.854 0.000 1.606 196 c CB -0.185 41.423 42.510 -1.503 0.000 2.251 196 c HN 0.867 nan 8.230 nan 0.000 0.502 197 N N 3.378 121.826 118.700 -0.420 0.000 2.527 197 N HA 0.475 5.215 4.740 0.000 0.000 0.236 197 N C -0.559 174.813 175.510 -0.231 0.000 0.999 197 N CA -0.291 52.616 53.050 -0.239 0.000 0.935 197 N CB 1.474 39.870 38.487 -0.152 0.000 1.132 197 N HN 0.658 nan 8.380 nan 0.000 0.511 198 V N 1.976 121.771 119.914 -0.199 0.000 2.509 198 V HA 0.413 4.533 4.120 0.000 0.000 0.284 198 V C 0.040 176.062 176.094 -0.119 0.000 1.047 198 V CA -0.637 61.564 62.300 -0.165 0.000 0.952 198 V CB 1.272 32.999 31.823 -0.161 0.000 0.988 198 V HN 0.636 nan 8.190 nan 0.000 0.469 199 N N 2.300 120.936 118.700 -0.107 0.000 2.480 199 N HA 0.262 5.002 4.740 0.000 0.000 0.289 199 N C -1.402 174.064 175.510 -0.073 0.000 1.073 199 N CA -0.527 52.477 53.050 -0.078 0.000 0.885 199 N CB 1.436 39.876 38.487 -0.078 0.000 1.421 199 N HN 0.863 nan 8.380 nan 0.000 0.503 200 H N 2.491 121.469 119.070 -0.153 0.000 2.691 200 H HA 0.355 4.911 4.556 0.000 0.000 0.281 200 H C 0.629 175.895 175.328 -0.103 0.000 1.121 200 H CA -0.312 55.634 56.048 -0.170 0.000 1.254 200 H CB 0.860 30.503 29.762 -0.198 0.000 1.390 200 H HN 0.446 nan 8.280 nan 0.000 0.491 201 K N 3.831 124.058 120.400 -0.288 0.000 2.026 201 K HA -0.060 4.260 4.320 0.000 0.000 0.208 201 K C -0.913 175.594 176.600 -0.156 0.000 1.048 201 K CA 1.425 57.604 56.287 -0.180 0.000 0.929 201 K CB -0.591 31.811 32.500 -0.165 0.000 0.713 201 K HN 0.506 nan 8.250 nan 0.000 0.439 202 P HA -0.047 nan 4.420 nan 0.000 0.242 202 P C 0.040 177.377 177.300 0.062 0.000 1.197 202 P CA 1.076 64.112 63.100 -0.107 0.000 0.765 202 P CB 0.234 31.847 31.700 -0.145 0.000 0.936 203 S N -2.124 113.681 115.700 0.175 0.000 2.952 203 S HA 0.146 4.616 4.470 0.000 0.000 0.251 203 S C 0.405 175.068 174.600 0.105 0.000 1.021 203 S CA -0.547 57.758 58.200 0.176 0.000 1.067 203 S CB -1.023 62.314 63.200 0.229 0.000 1.002 203 S HN -0.119 nan 8.310 nan 0.000 0.574 204 N N 2.423 121.160 118.700 0.061 0.000 2.708 204 N HA -0.124 4.616 4.740 0.000 0.000 0.251 204 N C -0.668 174.857 175.510 0.026 0.000 1.017 204 N CA 1.710 54.775 53.050 0.026 0.000 0.742 204 N CB -1.806 36.689 38.487 0.014 0.000 0.943 204 N HN 0.857 nan 8.380 nan 0.000 0.539 205 T N -1.298 113.283 114.554 0.045 0.000 2.743 205 T HA 0.403 4.753 4.350 0.000 0.000 0.292 205 T C 0.249 174.944 174.700 -0.007 0.000 0.972 205 T CA -0.682 61.427 62.100 0.015 0.000 0.967 205 T CB 2.411 71.282 68.868 0.005 0.000 0.926 205 T HN -0.062 nan 8.240 nan 0.000 0.459 206 K N 3.218 123.604 120.400 -0.024 0.000 2.425 206 K HA 0.538 4.858 4.320 0.000 0.000 0.259 206 K C -1.220 175.350 176.600 -0.050 0.000 0.978 206 K CA -0.615 55.648 56.287 -0.039 0.000 0.883 206 K CB 2.086 34.566 32.500 -0.034 0.000 1.110 206 K HN 0.491 nan 8.250 nan 0.000 0.436 207 V N 2.703 122.575 119.914 -0.069 0.000 2.540 207 V HA 0.311 4.431 4.120 0.000 0.000 0.302 207 V C -0.619 175.420 176.094 -0.091 0.000 1.035 207 V CA -0.927 61.326 62.300 -0.078 0.000 0.873 207 V CB 2.056 33.821 31.823 -0.097 0.000 0.992 207 V HN 0.569 nan 8.190 nan 0.000 0.428 208 D N 3.273 123.629 120.400 -0.075 0.000 2.434 208 D HA 0.264 4.904 4.640 0.000 0.000 0.275 208 D C -0.254 176.010 176.300 -0.060 0.000 1.172 208 D CA -0.492 53.462 54.000 -0.077 0.000 0.916 208 D CB 1.680 42.449 40.800 -0.053 0.000 1.041 208 D HN 0.400 nan 8.370 nan 0.000 0.501 209 K N 1.408 121.761 120.400 -0.079 0.000 2.297 209 K HA 0.136 4.456 4.320 0.000 0.000 0.286 209 K C 0.039 176.641 176.600 0.003 0.000 1.053 209 K CA -0.533 55.732 56.287 -0.037 0.000 0.940 209 K CB 0.956 33.428 32.500 -0.046 0.000 1.019 209 K HN -0.024 nan 8.250 nan 0.000 0.475 210 K N 3.756 124.182 120.400 0.043 0.000 2.297 210 K HA 0.193 4.513 4.320 0.000 0.000 0.286 210 K C -1.125 175.553 176.600 0.131 0.000 1.053 210 K CA -0.574 55.766 56.287 0.089 0.000 0.940 210 K CB 0.765 33.307 32.500 0.070 0.000 1.019 210 K HN 0.365 nan 8.250 nan 0.000 0.475 211 V N 5.574 125.613 119.914 0.208 0.000 2.370 211 V HA 0.251 4.372 4.120 0.000 0.000 0.283 211 V C -0.351 175.872 176.094 0.215 0.000 1.023 211 V CA -0.520 61.918 62.300 0.230 0.000 0.857 211 V CB 1.039 33.062 31.823 0.333 0.000 0.985 211 V HN 0.927 nan 8.190 nan 0.000 0.443 212 E N 5.375 125.669 120.200 0.156 0.000 2.393 212 E HA 0.682 5.032 4.350 0.000 0.000 0.273 212 E C -3.097 173.567 176.600 0.105 0.000 0.918 212 E CA -2.533 53.948 56.400 0.134 0.000 0.773 212 E CB 2.070 31.831 29.700 0.101 0.000 1.275 212 E HN 0.371 nan 8.360 nan 0.000 0.451 213 P HA 0.100 nan 4.420 nan 0.000 0.276 213 P C -0.887 176.447 177.300 0.057 0.000 1.243 213 P CA -0.286 62.855 63.100 0.069 0.000 0.768 213 P CB 0.560 32.297 31.700 0.061 0.000 0.856 214 K N 2.526 122.957 120.400 0.052 0.000 2.379 214 K HA 0.039 4.359 4.320 0.000 0.000 0.284 214 K C 1.411 178.032 176.600 0.035 0.000 1.044 214 K CA 0.238 56.551 56.287 0.044 0.000 0.974 214 K CB 0.545 33.070 32.500 0.041 0.000 0.962 214 K HN 0.622 nan 8.250 nan 0.000 0.474 215 S N 3.030 118.749 115.700 0.032 0.000 2.411 215 S HA -0.337 4.133 4.470 0.000 0.000 0.293 215 S C 1.123 175.737 174.600 0.023 0.000 1.146 215 S CA 1.471 59.687 58.200 0.027 0.000 1.337 215 S CB -1.200 62.014 63.200 0.023 0.000 1.258 215 S HN 0.883 nan 8.310 nan 0.000 0.453 216 C N 0.000 119.312 119.300 0.020 0.000 2.653 216 C HA 0.000 4.460 4.460 0.000 0.000 0.325 216 C CA 0.000 59.029 59.018 0.017 0.000 1.963 216 C CB 0.000 27.749 27.740 0.015 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568