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 1rvf_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPTTTLPGS GQFLTTDDRQ SPSALPNYEP TPRIHIPGKV HNLLEIIQVD DATA SEQUENCE TLIPMNNTHT KDEVNSYLIP LNANRQNEQV FGTNLFIGDG VFKTTLLGEI DATA SEQUENCE VQYYTHWSGS LRFSLMYTGP ALSSAKLILA YTPPGARGPQ DRREAMLGTH DATA SEQUENCE VVWDIGLQST IVMTIPWTSG VQFRYTDPDT YTSAGFLSCW YQTSLILPPE DATA SEQUENCE TTGQVYLLSF ISACPDFKLR LMKDTQTISQ TVALTE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 L N 3.510 124.734 121.223 0.002 0.000 2.278 2 L HA 0.759 5.099 4.340 -0.000 0.000 0.287 2 L C -1.762 175.110 176.870 0.003 0.000 1.072 2 L CA -1.773 53.068 54.840 0.003 0.000 0.819 2 L CB 0.280 42.340 42.059 0.003 0.000 1.176 2 L HN 0.281 nan 8.230 nan 0.000 0.435 3 P HA 0.270 nan 4.420 nan 0.000 0.267 3 P C -0.629 176.674 177.300 0.004 0.000 1.209 3 P CA -0.089 63.013 63.100 0.003 0.000 0.763 3 P CB 0.444 32.145 31.700 0.003 0.000 0.816 4 T N -0.709 113.847 114.554 0.004 0.000 2.910 4 T HA 0.752 5.102 4.350 -0.000 0.000 0.287 4 T C -0.518 174.185 174.700 0.005 0.000 1.050 4 T CA -0.710 61.393 62.100 0.005 0.000 1.011 4 T CB 1.676 70.547 68.868 0.005 0.000 1.195 4 T HN 0.246 nan 8.240 nan 0.000 0.540 5 T N 1.801 116.358 114.554 0.005 0.000 3.071 5 T HA 0.561 4.911 4.350 -0.000 0.000 0.311 5 T C -0.413 174.291 174.700 0.007 0.000 1.042 5 T CA -0.821 61.282 62.100 0.006 0.000 1.028 5 T CB 1.460 70.331 68.868 0.006 0.000 1.068 5 T HN 1.042 nan 8.240 nan 0.000 0.451 6 T N 2.333 116.891 114.554 0.007 0.000 2.856 6 T HA 0.712 5.062 4.350 -0.000 0.000 0.292 6 T C 0.260 174.966 174.700 0.009 0.000 0.980 6 T CA -0.828 61.277 62.100 0.009 0.000 1.091 6 T CB 0.482 69.355 68.868 0.009 0.000 0.936 6 T HN 0.372 nan 8.240 nan 0.000 0.503 7 L N 3.102 124.331 121.223 0.010 0.000 2.416 7 L HA 0.463 4.803 4.340 -0.000 0.000 0.262 7 L C -1.772 175.106 176.870 0.012 0.000 1.093 7 L CA -2.636 52.211 54.840 0.011 0.000 0.801 7 L CB 0.773 42.838 42.059 0.011 0.000 1.191 7 L HN 0.511 nan 8.230 nan 0.000 0.459 8 P HA 0.150 nan 4.420 nan 0.000 0.267 8 P C 0.367 177.677 177.300 0.016 0.000 1.205 8 P CA 0.270 63.378 63.100 0.013 0.000 0.765 8 P CB 0.800 32.507 31.700 0.012 0.000 0.828 9 G N 1.317 110.128 108.800 0.019 0.000 2.175 9 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.182 9 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.182 9 G C 0.103 175.020 174.900 0.028 0.000 1.003 9 G CA -0.191 44.923 45.100 0.023 0.000 0.666 9 G HN 0.589 nan 8.290 nan 0.000 0.506 10 S N 0.238 115.952 115.700 0.024 0.000 2.558 10 S HA 0.410 4.880 4.470 -0.000 0.000 0.288 10 S C 1.812 176.432 174.600 0.033 0.000 1.318 10 S CA 1.046 59.261 58.200 0.025 0.000 1.056 10 S CB 1.209 64.420 63.200 0.019 0.000 0.853 10 S HN 2.091 nan 8.310 nan 0.000 0.505 11 G N 1.615 110.437 108.800 0.036 0.000 2.200 11 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.267 11 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.267 11 G C 0.094 175.038 174.900 0.074 0.000 0.993 11 G CA 0.764 45.889 45.100 0.042 0.000 0.701 11 G HN 1.004 nan 8.290 nan 0.000 0.524 12 Q N -0.880 118.968 119.800 0.081 0.000 2.289 12 Q HA 0.443 4.783 4.340 -0.000 0.000 0.273 12 Q C -0.100 176.016 176.000 0.192 0.000 1.029 12 Q CA -0.824 55.043 55.803 0.106 0.000 0.896 12 Q CB 0.661 29.438 28.738 0.064 0.000 1.182 12 Q HN 0.345 nan 8.270 nan 0.000 0.385 13 F N 5.991 125.944 119.950 0.005 0.000 2.605 13 F HA 0.235 4.762 4.527 -0.000 0.000 0.352 13 F C -1.140 174.663 175.800 0.006 0.000 1.236 13 F CA -1.899 56.104 58.000 0.004 0.000 1.267 13 F CB 0.004 39.006 39.000 0.004 0.000 1.632 13 F HN 0.607 nan 8.300 nan 0.000 0.639 14 L N 5.552 126.718 121.223 -0.095 0.000 2.319 14 L HA 0.253 4.593 4.340 -0.000 0.000 0.280 14 L C 1.437 178.031 176.870 -0.460 0.000 1.099 14 L CA 0.391 55.070 54.840 -0.267 0.000 0.828 14 L CB 0.703 42.709 42.059 -0.088 0.000 1.150 14 L HN 0.617 nan 8.230 nan 0.000 0.442 15 T N -0.223 113.976 114.554 -0.592 0.000 3.055 15 T HA -0.057 4.293 4.350 -0.000 0.000 0.265 15 T C 1.071 175.665 174.700 -0.177 0.000 1.111 15 T CA 1.184 62.974 62.100 -0.517 0.000 1.118 15 T CB -0.362 68.236 68.868 -0.450 0.000 0.909 15 T HN 0.638 nan 8.240 nan 0.000 0.501 16 T N 2.133 116.610 114.554 -0.128 0.000 3.287 16 T HA 0.221 4.571 4.350 -0.000 0.000 0.253 16 T C -0.605 174.083 174.700 -0.020 0.000 0.975 16 T CA -0.382 61.685 62.100 -0.055 0.000 0.912 16 T CB -0.316 68.521 68.868 -0.051 0.000 1.071 16 T HN 0.307 nan 8.240 nan 0.000 0.578 17 D N 1.208 121.608 120.400 -0.000 0.000 2.256 17 D HA 0.170 4.810 4.640 -0.000 0.000 0.240 17 D C 0.237 176.561 176.300 0.038 0.000 1.062 17 D CA -0.496 53.521 54.000 0.028 0.000 0.832 17 D CB 1.313 42.147 40.800 0.056 0.000 1.135 17 D HN 0.026 nan 8.370 nan 0.000 0.484 18 D N 2.523 122.939 120.400 0.028 0.000 2.413 18 D HA -0.011 4.629 4.640 -0.000 0.000 0.237 18 D C 0.126 176.442 176.300 0.027 0.000 1.171 18 D CA -0.245 53.770 54.000 0.025 0.000 0.839 18 D CB 0.348 41.159 40.800 0.018 0.000 0.950 18 D HN 0.074 nan 8.370 nan 0.000 0.499 19 R N 0.313 120.834 120.500 0.035 0.000 2.726 19 R HA 0.196 4.536 4.340 -0.000 0.000 0.272 19 R C 0.609 176.925 176.300 0.026 0.000 1.097 19 R CA -0.106 56.013 56.100 0.031 0.000 1.198 19 R CB -0.005 30.319 30.300 0.040 0.000 1.114 19 R HN 0.193 nan 8.270 nan 0.000 0.550 20 Q N 0.472 120.284 119.800 0.021 0.000 2.261 20 Q HA 0.345 4.685 4.340 -0.000 0.000 0.252 20 Q C -0.744 175.265 176.000 0.014 0.000 0.915 20 Q CA -0.081 55.731 55.803 0.016 0.000 0.915 20 Q CB 1.297 30.042 28.738 0.013 0.000 1.204 20 Q HN 0.705 nan 8.270 nan 0.000 0.421 21 S N 2.210 117.917 115.700 0.011 0.000 2.536 21 S HA 0.619 5.089 4.470 -0.000 0.000 0.271 21 S C -2.488 172.114 174.600 0.002 0.000 1.134 21 S CA -1.337 56.866 58.200 0.005 0.000 0.897 21 S CB 0.955 64.159 63.200 0.006 0.000 1.094 21 S HN 0.489 nan 8.310 nan 0.000 0.473 22 P HA 0.392 nan 4.420 nan 0.000 0.271 22 P C -0.598 176.699 177.300 -0.005 0.000 1.233 22 P CA -0.397 62.702 63.100 -0.002 0.000 0.789 22 P CB 0.363 32.060 31.700 -0.005 0.000 0.951 23 S N -0.287 115.412 115.700 -0.001 0.000 2.422 23 S HA 0.441 4.911 4.470 -0.000 0.000 0.298 23 S C 1.186 175.779 174.600 -0.012 0.000 1.118 23 S CA -0.141 58.057 58.200 -0.004 0.000 1.083 23 S CB 0.153 63.360 63.200 0.012 0.000 0.971 23 S HN 0.507 nan 8.310 nan 0.000 0.478 24 A N 5.154 127.958 122.820 -0.027 0.000 2.015 24 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 24 A C 0.723 178.288 177.584 -0.032 0.000 1.163 24 A CA 0.966 52.984 52.037 -0.031 0.000 0.646 24 A CB -0.205 18.769 19.000 -0.044 0.000 0.806 24 A HN 0.742 nan 8.150 nan 0.000 0.448 25 L N 1.378 122.576 121.223 -0.041 0.000 2.435 25 L HA 0.301 4.641 4.340 -0.000 0.000 0.253 25 L C -2.535 174.358 176.870 0.038 0.000 1.087 25 L CA -2.030 52.794 54.840 -0.028 0.000 0.950 25 L CB 1.402 43.381 42.059 -0.133 0.000 1.304 25 L HN 0.062 nan 8.230 nan 0.000 0.453 26 P HA 0.160 nan 4.420 nan 0.000 0.273 26 P C 0.177 177.534 177.300 0.094 0.000 1.250 26 P CA -0.109 63.026 63.100 0.059 0.000 0.793 26 P CB 0.479 32.201 31.700 0.036 0.000 1.011 27 N N -3.378 115.367 118.700 0.076 0.000 2.707 27 N HA -0.280 4.460 4.740 -0.000 0.000 0.245 27 N C -0.223 175.337 175.510 0.082 0.000 1.103 27 N CA 1.077 54.164 53.050 0.062 0.000 0.882 27 N CB -2.249 36.262 38.487 0.040 0.000 1.160 27 N HN 0.569 nan 8.380 nan 0.000 0.587 28 Y N 1.857 122.156 120.300 -0.001 0.000 2.465 28 Y HA 0.291 4.841 4.550 -0.000 0.000 0.331 28 Y C 0.062 175.961 175.900 -0.001 0.000 1.102 28 Y CA -0.523 57.576 58.100 -0.001 0.000 1.358 28 Y CB 0.476 38.935 38.460 -0.002 0.000 1.213 28 Y HN 0.065 nan 8.280 nan 0.000 0.525 29 E N 7.763 127.562 120.200 -0.668 0.000 2.171 29 E HA 0.388 4.738 4.350 -0.000 0.000 0.271 29 E C -2.496 173.677 176.600 -0.712 0.000 0.916 29 E CA -2.200 53.915 56.400 -0.475 0.000 0.774 29 E CB 0.798 30.354 29.700 -0.240 0.000 1.128 29 E HN 0.485 nan 8.360 nan 0.000 0.403 30 P HA 0.065 nan 4.420 nan 0.000 0.273 30 P C -0.541 176.726 177.300 -0.055 0.000 1.250 30 P CA -0.585 62.495 63.100 -0.033 0.000 0.793 30 P CB 0.322 32.079 31.700 0.096 0.000 1.011 31 T N 1.789 116.356 114.554 0.023 0.000 2.779 31 T HA 0.273 4.623 4.350 -0.000 0.000 0.296 31 T C -2.051 172.655 174.700 0.010 0.000 0.938 31 T CA -0.888 61.218 62.100 0.011 0.000 1.119 31 T CB -0.782 68.106 68.868 0.034 0.000 0.891 31 T HN 0.333 nan 8.240 nan 0.000 0.526 32 P HA 0.096 nan 4.420 nan 0.000 0.262 32 P C 0.165 177.471 177.300 0.010 0.000 1.199 32 P CA -0.342 62.758 63.100 -0.000 0.000 0.763 32 P CB 0.334 32.030 31.700 -0.006 0.000 0.790 33 R N 3.700 124.208 120.500 0.013 0.000 2.491 33 R HA 0.422 4.762 4.340 -0.000 0.000 0.283 33 R C 0.561 176.876 176.300 0.025 0.000 1.072 33 R CA -0.509 55.603 56.100 0.020 0.000 1.048 33 R CB 0.072 30.382 30.300 0.017 0.000 0.983 33 R HN 0.487 nan 8.270 nan 0.000 0.450 34 I N -1.516 119.078 120.570 0.039 0.000 4.317 34 I HA 0.488 4.658 4.170 -0.000 0.000 0.230 34 I C -0.401 175.787 176.117 0.118 0.000 1.377 34 I CA -1.192 60.145 61.300 0.063 0.000 1.268 34 I CB 0.850 38.882 38.000 0.053 0.000 1.507 34 I HN 0.607 nan 8.210 nan 0.000 0.552 35 H N 0.742 119.811 119.070 -0.003 0.000 2.569 35 H HA 0.773 5.329 4.556 -0.000 0.000 0.357 35 H C -1.330 173.997 175.328 -0.003 0.000 1.153 35 H CA -1.594 54.452 56.048 -0.003 0.000 1.193 35 H CB 1.325 31.087 29.762 -0.000 0.000 1.602 35 H HN 0.602 nan 8.280 nan 0.000 0.523 36 I N 3.443 124.005 120.570 -0.015 0.000 2.610 36 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 36 I C -2.667 173.304 176.117 -0.243 0.000 1.163 36 I CA -2.264 58.901 61.300 -0.225 0.000 1.044 36 I CB 2.143 40.109 38.000 -0.057 0.000 1.251 36 I HN 0.387 nan 8.210 nan 0.000 0.424 37 P HA 0.161 nan 4.420 nan 0.000 0.268 37 P C 0.329 177.602 177.300 -0.045 0.000 1.208 37 P CA 0.663 63.671 63.100 -0.153 0.000 0.777 37 P CB 0.446 32.069 31.700 -0.128 0.000 0.875 38 G N 0.782 109.587 108.800 0.008 0.000 3.265 38 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.488 38 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.488 38 G C -0.690 174.228 174.900 0.031 0.000 0.742 38 G CA -0.107 45.007 45.100 0.023 0.000 0.841 38 G HN 0.822 nan 8.290 nan 0.000 0.457 39 K N 1.946 122.378 120.400 0.053 0.000 2.588 39 K HA 0.550 4.870 4.320 -0.000 0.000 0.250 39 K C -0.053 176.575 176.600 0.047 0.000 0.972 39 K CA -0.918 55.387 56.287 0.030 0.000 0.821 39 K CB 1.866 34.383 32.500 0.027 0.000 1.249 39 K HN 0.521 nan 8.250 nan 0.000 0.442 40 V N 4.127 124.045 119.914 0.007 0.000 2.686 40 V HA 0.233 4.353 4.120 -0.000 0.000 0.295 40 V C 0.194 176.265 176.094 -0.037 0.000 1.057 40 V CA -0.146 62.181 62.300 0.043 0.000 1.012 40 V CB 1.374 33.215 31.823 0.030 0.000 1.006 40 V HN 0.897 nan 8.190 nan 0.000 0.477 41 H N 1.404 120.483 119.070 0.015 0.000 2.545 41 H HA 0.321 4.877 4.556 -0.000 0.000 0.251 41 H C 0.556 175.895 175.328 0.017 0.000 0.934 41 H CA 0.223 56.280 56.048 0.014 0.000 1.116 41 H CB 0.604 30.374 29.762 0.013 0.000 1.439 41 H HN 0.660 nan 8.280 nan 0.000 0.445 42 N N 0.311 119.111 118.700 0.167 0.000 2.599 42 N HA 0.141 4.881 4.740 -0.000 0.000 0.283 42 N C 0.165 175.728 175.510 0.090 0.000 1.160 42 N CA -0.080 53.033 53.050 0.107 0.000 0.869 42 N CB 0.990 39.529 38.487 0.088 0.000 1.448 42 N HN -0.009 nan 8.380 nan 0.000 0.535 43 L N 1.887 123.165 121.223 0.091 0.000 2.251 43 L HA -0.357 3.983 4.340 -0.000 0.000 0.226 43 L C 1.849 178.777 176.870 0.096 0.000 1.103 43 L CA 1.686 56.587 54.840 0.101 0.000 0.827 43 L CB -0.444 41.709 42.059 0.156 0.000 0.907 43 L HN 0.691 nan 8.230 nan 0.000 0.449 44 L N -0.686 120.594 121.223 0.095 0.000 2.549 44 L HA -0.183 4.156 4.340 -0.000 0.000 0.230 44 L C 2.294 179.200 176.870 0.060 0.000 1.162 44 L CA 0.949 55.843 54.840 0.091 0.000 0.834 44 L CB -0.202 41.905 42.059 0.081 0.000 0.947 44 L HN 0.311 nan 8.230 nan 0.000 0.452 45 E N -0.301 119.932 120.200 0.055 0.000 2.190 45 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 45 E C 2.102 178.720 176.600 0.030 0.000 0.978 45 E CA 1.005 57.427 56.400 0.038 0.000 0.839 45 E CB 0.073 29.802 29.700 0.049 0.000 0.787 45 E HN 0.637 nan 8.360 nan 0.000 0.473 46 I N -0.334 120.259 120.570 0.038 0.000 2.852 46 I HA 0.070 4.240 4.170 -0.000 0.000 0.264 46 I C 2.142 178.267 176.117 0.014 0.000 1.179 46 I CA 0.450 61.766 61.300 0.027 0.000 1.480 46 I CB -0.289 37.731 38.000 0.033 0.000 1.111 46 I HN -0.006 nan 8.210 nan 0.000 0.441 47 I N -0.688 119.891 120.570 0.015 0.000 3.686 47 I HA 0.080 4.250 4.170 -0.000 0.000 0.308 47 I C 1.405 177.479 176.117 -0.072 0.000 1.254 47 I CA 0.502 61.789 61.300 -0.021 0.000 1.175 47 I CB -0.340 37.650 38.000 -0.018 0.000 1.009 47 I HN 0.285 nan 8.210 nan 0.000 0.459 48 Q N 0.838 120.611 119.800 -0.044 0.000 2.220 48 Q HA 0.288 4.628 4.340 -0.000 0.000 0.205 48 Q C -0.215 175.755 176.000 -0.051 0.000 0.865 48 Q CA -0.255 55.513 55.803 -0.058 0.000 0.960 48 Q CB 0.813 29.532 28.738 -0.032 0.000 1.097 48 Q HN 0.535 nan 8.270 nan 0.000 0.493 49 V N 0.669 120.559 119.914 -0.040 0.000 2.966 49 V HA 0.299 4.419 4.120 -0.000 0.000 0.317 49 V C -0.373 175.709 176.094 -0.020 0.000 1.070 49 V CA -0.995 61.286 62.300 -0.032 0.000 1.008 49 V CB 1.800 33.615 31.823 -0.013 0.000 1.070 49 V HN 0.215 nan 8.190 nan 0.000 0.457 50 D N 0.011 120.405 120.400 -0.010 0.000 2.228 50 D HA 0.690 5.330 4.640 -0.000 0.000 0.247 50 D C -0.344 176.044 176.300 0.147 0.000 0.995 50 D CA -0.472 53.565 54.000 0.062 0.000 0.903 50 D CB 1.565 42.386 40.800 0.036 0.000 1.205 50 D HN 0.639 nan 8.370 nan 0.000 0.459 51 T N -0.891 113.775 114.554 0.187 0.000 2.864 51 T HA 0.627 4.977 4.350 -0.000 0.000 0.289 51 T C -0.219 174.519 174.700 0.063 0.000 1.082 51 T CA -0.993 61.174 62.100 0.112 0.000 1.009 51 T CB 0.763 69.665 68.868 0.058 0.000 1.234 51 T HN 0.228 nan 8.240 nan 0.000 0.526 52 L N 1.209 122.323 121.223 -0.181 0.000 2.295 52 L HA 0.554 4.894 4.340 -0.000 0.000 0.285 52 L C -0.259 176.528 176.870 -0.139 0.000 1.035 52 L CA -0.890 53.701 54.840 -0.414 0.000 0.806 52 L CB 0.809 42.407 42.059 -0.770 0.000 1.214 52 L HN 0.509 nan 8.230 nan 0.000 0.426 53 I N 3.157 123.708 120.570 -0.032 0.000 2.365 53 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 53 I C -1.946 174.265 176.117 0.157 0.000 1.004 53 I CA -1.895 59.459 61.300 0.090 0.000 1.311 53 I CB 0.890 38.935 38.000 0.075 0.000 1.401 53 I HN 0.384 nan 8.210 nan 0.000 0.491 54 P HA 0.135 nan 4.420 nan 0.000 0.220 54 P C 0.574 177.809 177.300 -0.107 0.000 1.806 54 P CA -0.133 62.977 63.100 0.017 0.000 0.976 54 P CB 0.297 31.818 31.700 -0.299 0.000 1.952 55 M N 0.522 120.053 119.600 -0.115 0.000 2.814 55 M HA -0.079 4.401 4.480 -0.000 0.000 0.237 55 M C 0.633 176.844 176.300 -0.148 0.000 1.039 55 M CA 1.101 56.287 55.300 -0.190 0.000 1.071 55 M CB -0.885 31.538 32.600 -0.294 0.000 1.501 55 M HN 0.016 nan 8.290 nan 0.000 0.558 56 N N -0.697 117.926 118.700 -0.128 0.000 2.480 56 N HA 0.102 4.842 4.740 -0.000 0.000 0.281 56 N C 0.234 175.650 175.510 -0.156 0.000 1.381 56 N CA -0.198 52.783 53.050 -0.115 0.000 0.903 56 N CB 0.191 38.643 38.487 -0.058 0.000 1.274 56 N HN 0.415 nan 8.380 nan 0.000 0.505 57 N N 0.281 118.892 118.700 -0.148 0.000 2.112 57 N HA -0.249 4.491 4.740 -0.000 0.000 0.200 57 N C 0.614 175.998 175.510 -0.211 0.000 1.011 57 N CA 1.942 54.917 53.050 -0.125 0.000 0.891 57 N CB -1.242 37.176 38.487 -0.114 0.000 1.060 57 N HN 0.369 nan 8.380 nan 0.000 0.478 58 T N -0.248 114.127 114.554 -0.298 0.000 2.468 58 T HA -0.162 4.188 4.350 -0.000 0.000 0.254 58 T C -0.157 174.184 174.700 -0.598 0.000 1.010 58 T CA 0.892 62.775 62.100 -0.362 0.000 3.944 58 T CB -1.434 67.237 68.868 -0.329 0.000 0.543 58 T HN 0.394 nan 8.240 nan 0.000 0.197 59 H N -1.192 117.838 119.070 -0.067 0.000 2.949 59 H HA 0.541 5.097 4.556 -0.000 0.000 0.356 59 H C 1.370 176.666 175.328 -0.054 0.000 1.212 59 H CA -0.379 55.631 56.048 -0.063 0.000 1.136 59 H CB 1.679 31.392 29.762 -0.082 0.000 1.869 59 H HN 0.190 nan 8.280 nan 0.000 0.556 60 T N -0.269 114.364 114.554 0.132 0.000 2.851 60 T HA 0.006 4.356 4.350 -0.000 0.000 0.262 60 T C 0.258 174.976 174.700 0.029 0.000 1.043 60 T CA 1.106 63.236 62.100 0.049 0.000 1.140 60 T CB 0.097 68.986 68.868 0.034 0.000 0.872 60 T HN 0.462 nan 8.240 nan 0.000 0.446 61 K N 0.667 121.080 120.400 0.022 0.000 2.208 61 K HA 0.562 4.882 4.320 -0.000 0.000 0.240 61 K C -0.879 175.690 176.600 -0.051 0.000 1.088 61 K CA -0.948 55.323 56.287 -0.027 0.000 0.902 61 K CB 0.263 32.729 32.500 -0.057 0.000 1.355 61 K HN -0.069 nan 8.250 nan 0.000 0.526 62 D N 1.298 121.647 120.400 -0.086 0.000 2.256 62 D HA 0.226 4.866 4.640 -0.000 0.000 0.250 62 D C -0.576 175.606 176.300 -0.196 0.000 1.093 62 D CA 0.143 54.069 54.000 -0.124 0.000 0.882 62 D CB 1.010 41.754 40.800 -0.092 0.000 1.185 62 D HN 0.291 nan 8.370 nan 0.000 0.437 63 E N 0.884 120.917 120.200 -0.279 0.000 2.321 63 E HA 0.108 4.458 4.350 -0.000 0.000 0.278 63 E C 0.913 177.337 176.600 -0.294 0.000 0.902 63 E CA -0.579 55.624 56.400 -0.329 0.000 0.758 63 E CB 2.471 31.806 29.700 -0.607 0.000 1.213 63 E HN 0.018 nan 8.360 nan 0.000 0.426 64 V N 1.822 121.646 119.914 -0.151 0.000 2.636 64 V HA -0.305 3.814 4.120 -0.000 0.000 0.258 64 V C 1.387 177.468 176.094 -0.022 0.000 1.092 64 V CA 2.108 64.406 62.300 -0.003 0.000 1.110 64 V CB -0.741 31.068 31.823 -0.024 0.000 0.685 64 V HN 0.551 nan 8.190 nan 0.000 0.481 65 N N 0.545 119.144 118.700 -0.167 0.000 2.405 65 N HA -0.058 4.682 4.740 -0.000 0.000 0.175 65 N C 1.758 177.216 175.510 -0.087 0.000 1.051 65 N CA 0.792 53.755 53.050 -0.145 0.000 0.899 65 N CB -0.056 38.330 38.487 -0.169 0.000 1.000 65 N HN 0.587 nan 8.380 nan 0.000 0.451 66 S N -0.037 115.550 115.700 -0.190 0.000 2.571 66 S HA -0.113 4.356 4.470 -0.000 0.000 0.245 66 S C 0.844 175.284 174.600 -0.267 0.000 0.976 66 S CA 0.737 58.875 58.200 -0.104 0.000 0.954 66 S CB -0.413 62.674 63.200 -0.189 0.000 0.756 66 S HN 0.362 nan 8.310 nan 0.000 0.535 67 Y N 0.831 121.085 120.300 -0.075 0.000 2.497 67 Y HA 0.461 5.011 4.550 -0.000 0.000 0.265 67 Y C 0.630 176.441 175.900 -0.149 0.000 1.111 67 Y CA -0.982 57.039 58.100 -0.132 0.000 1.288 67 Y CB 0.039 38.404 38.460 -0.159 0.000 1.082 67 Y HN 0.209 nan 8.280 nan 0.000 0.536 68 L N 1.481 122.705 121.223 0.002 0.000 2.282 68 L HA 0.260 4.600 4.340 -0.000 0.000 0.287 68 L C -0.254 176.653 176.870 0.062 0.000 1.075 68 L CA -0.027 54.777 54.840 -0.060 0.000 0.839 68 L CB 0.533 42.387 42.059 -0.341 0.000 1.219 68 L HN -0.026 nan 8.230 nan 0.000 0.434 69 I N 6.264 126.879 120.570 0.075 0.000 2.460 69 I HA 0.071 4.241 4.170 -0.000 0.000 0.297 69 I C -1.734 174.529 176.117 0.243 0.000 1.139 69 I CA -1.462 59.894 61.300 0.094 0.000 1.340 69 I CB 0.127 38.123 38.000 -0.006 0.000 1.444 69 I HN 0.312 nan 8.210 nan 0.000 0.557 70 P HA 0.185 nan 4.420 nan 0.000 0.272 70 P C -0.766 176.589 177.300 0.092 0.000 1.240 70 P CA -0.388 62.861 63.100 0.247 0.000 0.791 70 P CB 0.963 32.786 31.700 0.206 0.000 0.978 71 L N 2.306 123.502 121.223 -0.045 0.000 2.408 71 L HA 0.439 4.779 4.340 -0.000 0.000 0.268 71 L C -0.376 176.520 176.870 0.045 0.000 0.986 71 L CA -0.363 54.524 54.840 0.078 0.000 0.820 71 L CB 1.314 43.443 42.059 0.116 0.000 1.303 71 L HN 0.253 nan 8.230 nan 0.000 0.411 72 N N 2.268 121.088 118.700 0.199 0.000 2.417 72 N HA 0.556 5.296 4.740 -0.000 0.000 0.274 72 N C -0.544 175.012 175.510 0.076 0.000 0.987 72 N CA -0.359 52.768 53.050 0.128 0.000 0.912 72 N CB 2.188 40.764 38.487 0.147 0.000 1.177 72 N HN 0.720 nan 8.380 nan 0.000 0.490 73 A N 2.731 125.548 122.820 -0.005 0.000 2.524 73 A HA 0.154 4.474 4.320 -0.000 0.000 0.250 73 A C 0.787 178.334 177.584 -0.061 0.000 1.078 73 A CA 0.111 52.115 52.037 -0.054 0.000 0.761 73 A CB -0.490 18.485 19.000 -0.040 0.000 1.012 73 A HN 0.935 nan 8.150 nan 0.000 0.500 74 N N -0.190 118.441 118.700 -0.115 0.000 2.776 74 N HA -0.144 4.596 4.740 -0.000 0.000 0.250 74 N C 0.227 175.689 175.510 -0.081 0.000 1.112 74 N CA 1.191 54.181 53.050 -0.100 0.000 0.733 74 N CB -0.658 37.798 38.487 -0.053 0.000 1.097 74 N HN 0.792 nan 8.380 nan 0.000 0.558 75 R N 0.472 120.904 120.500 -0.114 0.000 2.740 75 R HA 0.616 4.956 4.340 -0.000 0.000 0.223 75 R C -0.027 176.261 176.300 -0.020 0.000 1.362 75 R CA -0.441 55.670 56.100 0.018 0.000 1.069 75 R CB 0.904 31.343 30.300 0.232 0.000 1.739 75 R HN 0.317 nan 8.270 nan 0.000 0.533 76 Q N -0.356 119.572 119.800 0.213 0.000 2.686 76 Q HA 0.071 4.411 4.340 -0.000 0.000 0.266 76 Q C -1.002 175.170 176.000 0.287 0.000 0.965 76 Q CA -0.203 55.736 55.803 0.227 0.000 0.894 76 Q CB 1.216 29.993 28.738 0.064 0.000 1.583 76 Q HN 0.827 nan 8.270 nan 0.000 0.405 77 N N 0.143 119.025 118.700 0.302 0.000 2.946 77 N HA -0.219 4.521 4.740 -0.000 0.000 0.228 77 N C -0.675 175.033 175.510 0.330 0.000 0.873 77 N CA 1.471 54.666 53.050 0.242 0.000 1.029 77 N CB -0.371 38.201 38.487 0.142 0.000 1.047 77 N HN 0.635 nan 8.380 nan 0.000 0.612 78 E N 1.093 121.466 120.200 0.288 0.000 2.391 78 E HA 0.124 4.474 4.350 -0.000 0.000 0.255 78 E C 0.193 176.750 176.600 -0.072 0.000 1.187 78 E CA 0.027 56.504 56.400 0.128 0.000 0.941 78 E CB 0.583 30.290 29.700 0.012 0.000 1.010 78 E HN 0.122 nan 8.360 nan 0.000 0.458 79 Q N 0.444 120.008 119.800 -0.394 0.000 2.222 79 Q HA 0.219 4.559 4.340 -0.000 0.000 0.252 79 Q C -0.141 175.438 176.000 -0.703 0.000 0.926 79 Q CA -0.421 54.773 55.803 -1.015 0.000 0.899 79 Q CB 1.500 29.536 28.738 -1.169 0.000 1.250 79 Q HN 0.388 nan 8.270 nan 0.000 0.441 80 V N 3.488 122.975 119.914 -0.711 0.000 3.048 80 V HA 0.251 4.370 4.120 -0.000 0.000 0.241 80 V C -0.164 175.905 176.094 -0.042 0.000 1.129 80 V CA 0.781 62.883 62.300 -0.331 0.000 1.128 80 V CB 0.049 31.758 31.823 -0.189 0.000 0.849 80 V HN 0.768 nan 8.190 nan 0.000 0.475 81 F N -2.144 117.629 119.950 -0.294 0.000 3.194 81 F HA 0.801 5.328 4.527 -0.000 0.000 0.327 81 F C -0.497 175.209 175.800 -0.156 0.000 1.141 81 F CA -0.338 57.562 58.000 -0.166 0.000 0.862 81 F CB 0.940 39.911 39.000 -0.048 0.000 1.447 81 F HN 0.033 nan 8.300 nan 0.000 0.479 82 G N -0.667 108.270 108.800 0.229 0.000 2.506 82 G HA2 0.668 4.627 3.960 -0.000 0.000 0.292 82 G HA3 0.668 4.627 3.960 -0.000 0.000 0.292 82 G C -1.376 173.681 174.900 0.262 0.000 1.425 82 G CA -0.074 45.118 45.100 0.154 0.000 0.788 82 G HN 1.734 nan 8.290 nan 0.000 0.490 83 T N -1.104 113.603 114.554 0.255 0.000 2.686 83 T HA 0.343 4.693 4.350 -0.000 0.000 0.293 83 T C -1.679 173.166 174.700 0.242 0.000 1.875 83 T CA 0.045 62.266 62.100 0.202 0.000 0.984 83 T CB 0.437 69.367 68.868 0.104 0.000 1.997 83 T HN 1.305 nan 8.240 nan 0.000 0.511 84 N N 0.991 119.778 118.700 0.146 0.000 2.525 84 N HA 0.636 5.376 4.740 -0.000 0.000 0.288 84 N C -1.025 174.669 175.510 0.307 0.000 1.242 84 N CA -0.911 52.141 53.050 0.003 0.000 0.905 84 N CB 1.705 40.069 38.487 -0.205 0.000 1.258 84 N HN 0.499 nan 8.380 nan 0.000 0.551 85 L N 0.928 122.271 121.223 0.201 0.000 2.387 85 L HA 0.402 4.742 4.340 -0.000 0.000 0.259 85 L C -1.235 175.477 176.870 -0.263 0.000 1.050 85 L CA -0.408 54.483 54.840 0.085 0.000 0.922 85 L CB -0.150 41.900 42.059 -0.015 0.000 1.280 85 L HN 0.469 nan 8.230 nan 0.000 0.449 86 F N 3.166 123.168 119.950 0.087 0.000 2.449 86 F HA 0.284 4.810 4.527 -0.000 0.000 0.329 86 F C 1.500 177.334 175.800 0.056 0.000 1.245 86 F CA -0.791 57.255 58.000 0.077 0.000 1.193 86 F CB 0.583 39.635 39.000 0.086 0.000 1.425 86 F HN 0.359 nan 8.300 nan 0.000 0.544 87 I N -1.369 119.099 120.570 -0.169 0.000 3.102 87 I HA 0.012 4.182 4.170 -0.000 0.000 0.278 87 I C 1.221 177.269 176.117 -0.115 0.000 1.316 87 I CA 1.064 62.130 61.300 -0.389 0.000 1.425 87 I CB -0.462 37.074 38.000 -0.773 0.000 1.073 87 I HN 0.522 nan 8.210 nan 0.000 0.503 88 G N 0.736 109.550 108.800 0.023 0.000 3.936 88 G HA2 0.263 4.223 3.960 -0.000 0.000 0.296 88 G HA3 0.263 4.223 3.960 -0.000 0.000 0.296 88 G C -0.303 174.680 174.900 0.139 0.000 1.121 88 G CA -0.157 44.987 45.100 0.073 0.000 0.899 88 G HN 0.466 nan 8.290 nan 0.000 0.542 89 D N -1.711 118.802 120.400 0.189 0.000 3.010 89 D HA 0.358 4.998 4.640 -0.000 0.000 0.353 89 D C 1.105 177.510 176.300 0.175 0.000 1.415 89 D CA 0.303 54.400 54.000 0.161 0.000 0.864 89 D CB 0.571 41.465 40.800 0.157 0.000 1.445 89 D HN 0.419 nan 8.370 nan 0.000 0.516 90 G N 0.382 109.232 108.800 0.083 0.000 2.551 90 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.383 90 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.383 90 G C 1.526 176.397 174.900 -0.049 0.000 1.370 90 G CA 2.331 47.433 45.100 0.003 0.000 0.940 90 G HN 1.005 nan 8.290 nan 0.000 0.524 91 V N -1.912 117.886 119.914 -0.193 0.000 2.240 91 V HA -0.381 3.739 4.120 -0.000 0.000 0.257 91 V C 2.581 178.581 176.094 -0.156 0.000 1.067 91 V CA 3.679 65.808 62.300 -0.286 0.000 1.067 91 V CB -1.545 29.910 31.823 -0.613 0.000 0.683 91 V HN 0.670 nan 8.190 nan 0.000 0.461 92 F N 1.032 120.997 119.950 0.026 0.000 2.236 92 F HA -0.124 4.403 4.527 -0.000 0.000 0.302 92 F C 2.409 178.217 175.800 0.013 0.000 1.073 92 F CA 1.735 59.745 58.000 0.018 0.000 1.336 92 F CB -0.945 38.054 39.000 -0.002 0.000 1.040 92 F HN 0.137 nan 8.300 nan 0.000 0.507 93 K N -0.054 120.454 120.400 0.180 0.000 2.520 93 K HA -0.109 4.211 4.320 -0.000 0.000 0.197 93 K C 0.454 177.100 176.600 0.077 0.000 1.043 93 K CA 1.422 57.773 56.287 0.107 0.000 0.944 93 K CB -0.256 32.283 32.500 0.065 0.000 0.770 93 K HN 0.296 nan 8.250 nan 0.000 0.480 94 T N -1.259 113.347 114.554 0.087 0.000 3.380 94 T HA 0.121 4.471 4.350 -0.000 0.000 0.289 94 T C -0.214 174.544 174.700 0.095 0.000 1.012 94 T CA -0.690 61.455 62.100 0.075 0.000 0.944 94 T CB 0.506 69.411 68.868 0.061 0.000 1.172 94 T HN 0.023 nan 8.240 nan 0.000 0.502 95 T N -0.207 114.410 114.554 0.106 0.000 2.950 95 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 95 T C 0.938 175.683 174.700 0.074 0.000 1.035 95 T CA -0.939 61.220 62.100 0.098 0.000 1.028 95 T CB 1.716 70.664 68.868 0.134 0.000 1.109 95 T HN -0.062 nan 8.240 nan 0.000 0.514 96 L N 0.524 121.783 121.223 0.059 0.000 2.261 96 L HA 0.070 4.410 4.340 -0.000 0.000 0.216 96 L C 1.908 178.804 176.870 0.044 0.000 1.114 96 L CA 1.371 56.242 54.840 0.052 0.000 0.777 96 L CB -0.935 41.147 42.059 0.038 0.000 0.910 96 L HN 0.742 nan 8.230 nan 0.000 0.440 97 L N -1.327 119.908 121.223 0.020 0.000 2.162 97 L HA 0.250 4.590 4.340 -0.000 0.000 0.205 97 L C 2.027 178.895 176.870 -0.003 0.000 1.086 97 L CA 1.556 56.375 54.840 -0.036 0.000 0.778 97 L CB -1.097 40.889 42.059 -0.122 0.000 0.928 97 L HN 0.173 nan 8.230 nan 0.000 0.446 98 G N -0.843 107.975 108.800 0.031 0.000 2.752 98 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.209 98 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.209 98 G C 1.171 176.107 174.900 0.060 0.000 1.392 98 G CA 0.629 45.756 45.100 0.046 0.000 0.873 98 G HN 0.379 nan 8.290 nan 0.000 0.586 99 E N -0.461 119.776 120.200 0.062 0.000 2.399 99 E HA -0.251 4.099 4.350 -0.000 0.000 0.231 99 E C 2.275 178.956 176.600 0.134 0.000 1.124 99 E CA 1.707 58.145 56.400 0.064 0.000 0.941 99 E CB -0.209 29.537 29.700 0.077 0.000 0.790 99 E HN 0.515 nan 8.360 nan 0.000 0.461 100 I N -1.430 119.244 120.570 0.173 0.000 2.364 100 I HA -0.158 4.012 4.170 -0.000 0.000 0.241 100 I C 2.091 178.381 176.117 0.289 0.000 1.082 100 I CA 0.335 61.792 61.300 0.261 0.000 1.401 100 I CB -0.005 38.115 38.000 0.200 0.000 1.126 100 I HN -0.004 nan 8.210 nan 0.000 0.429 101 V N 0.762 120.819 119.914 0.237 0.000 2.688 101 V HA -0.316 3.804 4.120 -0.000 0.000 0.256 101 V C 2.324 178.543 176.094 0.209 0.000 1.084 101 V CA 1.870 64.335 62.300 0.275 0.000 1.103 101 V CB -0.378 31.538 31.823 0.155 0.000 0.688 101 V HN 0.469 nan 8.190 nan 0.000 0.480 102 Q N -1.119 118.749 119.800 0.113 0.000 2.167 102 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 102 Q C 1.873 177.851 176.000 -0.035 0.000 0.970 102 Q CA 1.819 57.634 55.803 0.019 0.000 0.855 102 Q CB -0.294 28.405 28.738 -0.065 0.000 0.911 102 Q HN 0.731 nan 8.270 nan 0.000 0.438 103 Y N -1.108 119.165 120.300 -0.045 0.000 2.483 103 Y HA -0.099 4.451 4.550 -0.000 0.000 0.291 103 Y C -0.141 175.531 175.900 -0.380 0.000 1.143 103 Y CA 0.623 58.584 58.100 -0.231 0.000 1.289 103 Y CB 0.228 38.479 38.460 -0.348 0.000 0.983 103 Y HN 0.089 nan 8.280 nan 0.000 0.556 104 Y N -2.053 118.355 120.300 0.181 0.000 2.621 104 Y HA 0.268 4.818 4.550 -0.000 0.000 0.334 104 Y C 1.443 177.429 175.900 0.143 0.000 1.074 104 Y CA -0.940 57.242 58.100 0.136 0.000 1.149 104 Y CB 1.150 39.676 38.460 0.111 0.000 1.302 104 Y HN -0.301 nan 8.280 nan 0.000 0.501 105 T N -2.162 112.615 114.554 0.371 0.000 3.023 105 T HA 0.141 4.491 4.350 -0.000 0.000 0.249 105 T C -0.016 174.958 174.700 0.456 0.000 1.050 105 T CA 0.402 62.726 62.100 0.372 0.000 1.088 105 T CB -0.059 69.052 68.868 0.404 0.000 0.946 105 T HN 0.455 nan 8.240 nan 0.000 0.480 106 H N 0.429 119.555 119.070 0.094 0.000 2.538 106 H HA 0.440 4.996 4.556 -0.000 0.000 0.353 106 H C -1.028 174.213 175.328 -0.144 0.000 1.109 106 H CA -1.188 54.808 56.048 -0.086 0.000 1.192 106 H CB 1.987 31.549 29.762 -0.333 0.000 1.555 106 H HN 0.364 nan 8.280 nan 0.000 0.518 107 W N 1.921 123.070 121.300 -0.251 0.000 3.047 107 W HA 0.642 5.302 4.660 -0.000 0.000 0.341 107 W C -1.687 174.660 176.519 -0.287 0.000 1.225 107 W CA -1.056 56.066 57.345 -0.372 0.000 1.150 107 W CB 1.752 31.063 29.460 -0.249 0.000 1.470 107 W HN 0.572 nan 8.180 nan 0.000 0.578 108 S N 0.133 115.569 115.700 -0.440 0.000 2.622 108 S HA 0.659 5.129 4.470 -0.000 0.000 0.275 108 S C -0.508 173.781 174.600 -0.518 0.000 1.112 108 S CA 0.587 58.436 58.200 -0.585 0.000 0.837 108 S CB 0.696 63.604 63.200 -0.487 0.000 1.082 108 S HN 2.140 nan 8.310 nan 0.000 0.456 109 G N 1.463 110.065 108.800 -0.329 0.000 2.293 109 G HA2 0.308 4.268 3.960 -0.000 0.000 0.282 109 G HA3 0.308 4.268 3.960 -0.000 0.000 0.282 109 G C -1.334 173.824 174.900 0.430 0.000 1.299 109 G CA -0.071 45.044 45.100 0.025 0.000 1.018 109 G HN 1.302 nan 8.290 nan 0.000 0.478 110 S N 0.177 116.140 115.700 0.438 0.000 2.561 110 S HA 0.654 5.124 4.470 -0.000 0.000 0.303 110 S C 0.273 175.022 174.600 0.249 0.000 1.110 110 S CA -0.665 57.749 58.200 0.357 0.000 1.034 110 S CB 1.120 64.455 63.200 0.225 0.000 1.010 110 S HN 0.674 nan 8.310 nan 0.000 0.482 111 L N 3.005 124.334 121.223 0.176 0.000 2.452 111 L HA 0.484 4.824 4.340 -0.000 0.000 0.267 111 L C 0.667 177.560 176.870 0.039 0.000 1.188 111 L CA -0.443 54.402 54.840 0.010 0.000 0.821 111 L CB 0.158 42.173 42.059 -0.073 0.000 1.102 111 L HN 0.587 nan 8.230 nan 0.000 0.470 112 R N 2.125 122.643 120.500 0.031 0.000 2.387 112 R HA 0.529 4.869 4.340 -0.000 0.000 0.314 112 R C -1.591 174.815 176.300 0.177 0.000 0.958 112 R CA -0.478 55.669 56.100 0.078 0.000 0.846 112 R CB 1.352 31.661 30.300 0.015 0.000 1.147 112 R HN 0.471 nan 8.270 nan 0.000 0.447 113 F N 3.502 123.470 119.950 0.030 0.000 2.507 113 F HA 0.499 5.026 4.527 -0.000 0.000 0.328 113 F C -1.242 174.617 175.800 0.098 0.000 1.136 113 F CA -0.398 57.657 58.000 0.093 0.000 0.930 113 F CB 1.978 41.060 39.000 0.137 0.000 1.166 113 F HN 0.662 nan 8.300 nan 0.000 0.436 114 S N 5.320 120.798 115.700 -0.369 0.000 2.722 114 S HA 0.851 5.321 4.470 -0.000 0.000 0.292 114 S C -1.565 172.778 174.600 -0.428 0.000 1.135 114 S CA -0.749 57.252 58.200 -0.331 0.000 1.003 114 S CB 2.014 65.067 63.200 -0.245 0.000 1.067 114 S HN 0.622 nan 8.310 nan 0.000 0.546 115 L N 1.734 122.823 121.223 -0.224 0.000 2.737 115 L HA 0.470 4.810 4.340 -0.000 0.000 0.261 115 L C -1.245 175.647 176.870 0.037 0.000 0.949 115 L CA -0.117 54.680 54.840 -0.071 0.000 0.952 115 L CB 1.595 43.630 42.059 -0.039 0.000 1.337 115 L HN 0.887 nan 8.230 nan 0.000 0.430 116 M N 4.332 124.077 119.600 0.241 0.000 2.181 116 M HA 0.446 4.926 4.480 -0.000 0.000 0.323 116 M C -1.681 174.862 176.300 0.404 0.000 1.004 116 M CA -0.618 54.859 55.300 0.296 0.000 0.941 116 M CB 1.408 34.187 32.600 0.297 0.000 1.579 116 M HN 0.608 nan 8.290 nan 0.000 0.427 117 Y N 3.653 124.174 120.300 0.369 0.000 2.304 117 Y HA 0.440 4.990 4.550 -0.000 0.000 0.327 117 Y C 0.384 176.409 175.900 0.209 0.000 1.209 117 Y CA 0.547 58.828 58.100 0.301 0.000 1.299 117 Y CB 1.236 39.887 38.460 0.319 0.000 1.249 117 Y HN 0.783 nan 8.280 nan 0.000 0.519 118 T N 1.401 115.776 114.554 -0.299 0.000 3.442 118 T HA 0.389 4.739 4.350 -0.000 0.000 0.295 118 T C 0.303 174.794 174.700 -0.349 0.000 1.007 118 T CA -0.116 61.888 62.100 -0.161 0.000 0.962 118 T CB -0.503 68.347 68.868 -0.029 0.000 1.187 118 T HN 0.838 nan 8.240 nan 0.000 0.490 119 G N 2.545 110.795 108.800 -0.915 0.000 2.507 119 G HA2 0.574 4.534 3.960 -0.000 0.000 0.271 119 G HA3 0.574 4.534 3.960 -0.000 0.000 0.271 119 G C -2.639 172.327 174.900 0.109 0.000 1.189 119 G CA -1.633 43.192 45.100 -0.459 0.000 0.859 119 G HN 0.146 nan 8.290 nan 0.000 0.542 120 P HA 0.110 nan 4.420 nan 0.000 0.263 120 P C 1.063 178.446 177.300 0.137 0.000 1.195 120 P CA 0.485 63.639 63.100 0.092 0.000 0.762 120 P CB 0.923 32.657 31.700 0.058 0.000 0.799 121 A N 4.826 127.715 122.820 0.116 0.000 1.942 121 A HA -0.249 4.071 4.320 -0.000 0.000 0.227 121 A C 1.869 179.505 177.584 0.087 0.000 1.445 121 A CA 1.997 54.098 52.037 0.107 0.000 0.704 121 A CB -1.668 17.375 19.000 0.071 0.000 0.841 121 A HN 0.617 nan 8.150 nan 0.000 0.495 122 L N 0.313 121.575 121.223 0.065 0.000 2.627 122 L HA 0.044 4.384 4.340 -0.000 0.000 0.233 122 L C 1.015 177.905 176.870 0.033 0.000 1.144 122 L CA 0.257 55.121 54.840 0.040 0.000 0.892 122 L CB -0.294 41.783 42.059 0.029 0.000 1.039 122 L HN 0.615 nan 8.230 nan 0.000 0.442 123 S N -2.217 113.518 115.700 0.058 0.000 2.651 123 S HA 0.590 5.060 4.470 -0.000 0.000 0.291 123 S C -0.169 174.422 174.600 -0.015 0.000 1.141 123 S CA -0.582 57.645 58.200 0.045 0.000 1.027 123 S CB 2.443 65.715 63.200 0.120 0.000 1.043 123 S HN 0.091 nan 8.310 nan 0.000 0.530 124 S N 0.557 116.213 115.700 -0.073 0.000 2.745 124 S HA 0.941 5.411 4.470 -0.000 0.000 0.306 124 S C -0.902 173.554 174.600 -0.240 0.000 1.137 124 S CA -0.156 57.941 58.200 -0.173 0.000 0.900 124 S CB 1.130 64.254 63.200 -0.127 0.000 1.176 124 S HN 2.222 nan 8.310 nan 0.000 0.520 125 A N 1.069 123.702 122.820 -0.313 0.000 2.550 125 A HA 0.650 4.970 4.320 -0.000 0.000 0.295 125 A C -1.815 175.538 177.584 -0.384 0.000 1.001 125 A CA -0.731 51.104 52.037 -0.337 0.000 0.660 125 A CB 0.729 19.489 19.000 -0.400 0.000 1.308 125 A HN 0.663 nan 8.150 nan 0.000 0.426 126 K N 1.614 121.835 120.400 -0.298 0.000 2.740 126 K HA 0.488 4.808 4.320 -0.000 0.000 0.246 126 K C -0.972 175.547 176.600 -0.136 0.000 1.021 126 K CA -0.192 55.941 56.287 -0.257 0.000 1.021 126 K CB 0.937 33.358 32.500 -0.131 0.000 1.233 126 K HN 0.698 nan 8.250 nan 0.000 0.497 127 L N 0.460 121.589 121.223 -0.156 0.000 2.464 127 L HA 0.754 5.094 4.340 -0.000 0.000 0.264 127 L C -0.198 176.780 176.870 0.180 0.000 1.062 127 L CA -1.260 53.627 54.840 0.079 0.000 0.935 127 L CB 0.922 43.079 42.059 0.164 0.000 1.603 127 L HN 0.405 nan 8.230 nan 0.000 0.528 128 I N 0.181 120.909 120.570 0.263 0.000 2.656 128 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 128 I C -1.538 174.786 176.117 0.345 0.000 1.144 128 I CA -0.574 60.911 61.300 0.310 0.000 1.038 128 I CB 2.150 40.291 38.000 0.236 0.000 1.244 128 I HN 0.532 nan 8.210 nan 0.000 0.420 129 L N 6.931 128.382 121.223 0.380 0.000 2.416 129 L HA 0.974 5.314 4.340 -0.000 0.000 0.263 129 L C -0.475 176.608 176.870 0.355 0.000 1.065 129 L CA -0.248 54.815 54.840 0.371 0.000 0.798 129 L CB 1.787 44.103 42.059 0.429 0.000 1.267 129 L HN 0.808 nan 8.230 nan 0.000 0.467 130 A N 0.820 123.841 122.820 0.335 0.000 2.540 130 A HA 0.321 4.641 4.320 -0.000 0.000 0.315 130 A C -2.039 175.746 177.584 0.336 0.000 1.037 130 A CA -0.537 51.701 52.037 0.336 0.000 0.940 130 A CB -0.126 19.035 19.000 0.268 0.000 1.262 130 A HN 0.434 nan 8.150 nan 0.000 0.377 131 Y N 2.200 122.616 120.300 0.194 0.000 2.313 131 Y HA 0.647 5.197 4.550 -0.000 0.000 0.332 131 Y C 0.081 176.074 175.900 0.155 0.000 1.071 131 Y CA -0.142 58.058 58.100 0.167 0.000 1.169 131 Y CB 1.445 39.989 38.460 0.141 0.000 1.192 131 Y HN 0.594 nan 8.280 nan 0.000 0.487 132 T N 9.280 123.708 114.554 -0.209 0.000 2.842 132 T HA 0.340 4.690 4.350 -0.000 0.000 0.308 132 T C -2.700 171.630 174.700 -0.617 0.000 1.041 132 T CA -1.523 60.390 62.100 -0.312 0.000 0.964 132 T CB 1.043 69.860 68.868 -0.085 0.000 0.972 132 T HN 0.417 nan 8.240 nan 0.000 0.460 133 P HA 0.228 nan 4.420 nan 0.000 0.272 133 P C -2.663 174.523 177.300 -0.190 0.000 1.254 133 P CA -1.566 61.156 63.100 -0.630 0.000 0.795 133 P CB -0.720 30.766 31.700 -0.357 0.000 1.022 134 P HA 0.191 nan 4.420 nan 0.000 0.271 134 P C 0.652 177.967 177.300 0.026 0.000 1.233 134 P CA 0.690 63.824 63.100 0.056 0.000 0.764 134 P CB 0.049 31.762 31.700 0.022 0.000 0.825 135 G N 1.603 110.432 108.800 0.047 0.000 3.859 135 G HA2 0.221 4.181 3.960 -0.000 0.000 0.198 135 G HA3 0.221 4.181 3.960 -0.000 0.000 0.198 135 G C 0.096 174.993 174.900 -0.006 0.000 0.972 135 G CA 0.566 45.675 45.100 0.014 0.000 0.882 135 G HN 0.758 nan 8.290 nan 0.000 0.364 136 A N 0.012 122.803 122.820 -0.049 0.000 3.540 136 A HA 1.025 5.345 4.320 -0.000 0.000 0.180 136 A C 0.099 177.569 177.584 -0.191 0.000 1.231 136 A CA 0.312 52.291 52.037 -0.097 0.000 0.873 136 A CB 0.755 19.686 19.000 -0.115 0.000 1.548 136 A HN 0.959 nan 8.150 nan 0.000 0.570 137 R N -1.921 118.395 120.500 -0.308 0.000 2.831 137 R HA 0.599 4.939 4.340 -0.000 0.000 0.266 137 R C 0.294 176.180 176.300 -0.689 0.000 1.051 137 R CA -0.230 55.515 56.100 -0.591 0.000 0.943 137 R CB -0.228 29.900 30.300 -0.286 0.000 1.228 137 R HN 1.290 nan 8.270 nan 0.000 0.467 138 G N 2.061 110.286 108.800 -0.958 0.000 2.487 138 G HA2 0.016 3.976 3.960 -0.000 0.000 0.265 138 G HA3 0.016 3.976 3.960 -0.000 0.000 0.265 138 G C -2.010 172.771 174.900 -0.199 0.000 0.661 138 G CA -0.350 44.478 45.100 -0.453 0.000 1.031 138 G HN 0.423 nan 8.290 nan 0.000 0.296 139 P HA 0.101 nan 4.420 nan 0.000 0.269 139 P C -0.023 177.314 177.300 0.062 0.000 1.209 139 P CA 0.159 63.227 63.100 -0.053 0.000 0.776 139 P CB 0.648 32.332 31.700 -0.027 0.000 0.876 140 Q N 1.450 121.252 119.800 0.004 0.000 2.324 140 Q HA 0.343 4.683 4.340 -0.000 0.000 0.373 140 Q C -0.620 175.441 176.000 0.102 0.000 0.909 140 Q CA -0.543 55.346 55.803 0.144 0.000 1.135 140 Q CB 0.185 28.965 28.738 0.069 0.000 1.313 140 Q HN 0.533 nan 8.270 nan 0.000 0.417 141 D N -1.147 119.072 120.400 -0.301 0.000 3.207 141 D HA -0.083 4.557 4.640 -0.000 0.000 0.286 141 D C -0.303 175.169 176.300 -1.381 0.000 0.984 141 D CA -0.690 52.763 54.000 -0.911 0.000 0.750 141 D CB 0.497 41.133 40.800 -0.272 0.000 2.280 141 D HN 0.142 nan 8.370 nan 0.000 0.497 142 R N 0.684 120.339 120.500 -1.409 0.000 2.292 142 R HA -0.214 4.126 4.340 -0.000 0.000 0.216 142 R C 2.288 178.194 176.300 -0.656 0.000 1.071 142 R CA 2.345 57.807 56.100 -1.063 0.000 0.838 142 R CB -0.298 29.690 30.300 -0.520 0.000 0.800 142 R HN 0.560 nan 8.270 nan 0.000 0.434 143 R N 0.347 120.604 120.500 -0.406 0.000 2.344 143 R HA -0.362 3.978 4.340 -0.000 0.000 0.216 143 R C 2.143 178.265 176.300 -0.297 0.000 1.089 143 R CA 2.646 58.578 56.100 -0.281 0.000 0.804 143 R CB -1.018 29.165 30.300 -0.195 0.000 0.929 143 R HN 0.600 nan 8.270 nan 0.000 0.393 144 E N -0.623 119.413 120.200 -0.273 0.000 2.164 144 E HA -0.293 4.057 4.350 -0.000 0.000 0.206 144 E C 1.707 178.164 176.600 -0.239 0.000 1.032 144 E CA 2.039 58.306 56.400 -0.222 0.000 0.832 144 E CB -0.204 29.379 29.700 -0.194 0.000 0.742 144 E HN 0.548 nan 8.360 nan 0.000 0.460 145 A N 1.855 124.464 122.820 -0.353 0.000 1.835 145 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 145 A C 2.323 179.772 177.584 -0.226 0.000 1.199 145 A CA 1.937 53.810 52.037 -0.274 0.000 0.615 145 A CB -0.886 17.861 19.000 -0.421 0.000 0.838 145 A HN 0.590 nan 8.150 nan 0.000 0.444 146 M N -0.423 118.963 119.600 -0.356 0.000 2.413 146 M HA -0.172 4.308 4.480 -0.000 0.000 0.258 146 M C 0.363 176.538 176.300 -0.209 0.000 1.081 146 M CA 1.758 56.765 55.300 -0.489 0.000 1.047 146 M CB -0.660 31.656 32.600 -0.473 0.000 1.390 146 M HN 0.239 nan 8.290 nan 0.000 0.438 147 L N 0.650 121.811 121.223 -0.103 0.000 2.688 147 L HA 0.355 4.695 4.340 -0.000 0.000 0.234 147 L C 0.948 177.839 176.870 0.036 0.000 1.192 147 L CA -0.057 54.777 54.840 -0.010 0.000 0.984 147 L CB -0.329 41.705 42.059 -0.042 0.000 1.232 147 L HN 0.266 nan 8.230 nan 0.000 0.465 148 G N -1.782 107.069 108.800 0.085 0.000 2.685 148 G HA2 0.472 4.432 3.960 -0.000 0.000 0.298 148 G HA3 0.472 4.432 3.960 -0.000 0.000 0.298 148 G C -0.699 174.332 174.900 0.218 0.000 1.277 148 G CA -0.504 44.650 45.100 0.090 0.000 0.986 148 G HN -0.104 nan 8.290 nan 0.000 0.487 149 T N 1.636 116.294 114.554 0.174 0.000 2.871 149 T HA 0.337 4.687 4.350 -0.000 0.000 0.296 149 T C 0.123 174.986 174.700 0.272 0.000 0.998 149 T CA 0.615 62.828 62.100 0.189 0.000 1.162 149 T CB -0.368 68.644 68.868 0.242 0.000 0.947 149 T HN 0.747 nan 8.240 nan 0.000 0.536 150 H N -0.767 118.390 119.070 0.143 0.000 2.918 150 H HA 0.627 5.183 4.556 -0.000 0.000 0.303 150 H C -1.858 173.560 175.328 0.150 0.000 1.380 150 H CA -1.232 54.911 56.048 0.158 0.000 1.134 150 H CB 1.245 31.079 29.762 0.120 0.000 1.842 150 H HN 0.382 nan 8.280 nan 0.000 0.533 151 V N 0.620 120.711 119.914 0.294 0.000 2.614 151 V HA 0.220 4.340 4.120 -0.000 0.000 0.281 151 V C 0.169 176.452 176.094 0.316 0.000 1.031 151 V CA -1.023 61.400 62.300 0.206 0.000 0.899 151 V CB 0.415 32.346 31.823 0.181 0.000 1.037 151 V HN 0.591 nan 8.190 nan 0.000 0.456 152 V N 3.426 123.524 119.914 0.307 0.000 2.901 152 V HA 0.212 4.332 4.120 -0.000 0.000 0.307 152 V C -0.130 176.159 176.094 0.326 0.000 1.084 152 V CA 0.598 63.068 62.300 0.284 0.000 1.184 152 V CB 0.931 32.881 31.823 0.211 0.000 0.941 152 V HN 1.078 nan 8.190 nan 0.000 0.493 153 W N 5.252 126.618 121.300 0.110 0.000 2.968 153 W HA 0.533 5.193 4.660 -0.000 0.000 0.337 153 W C -1.261 175.289 176.519 0.052 0.000 1.060 153 W CA -1.764 55.629 57.345 0.081 0.000 1.240 153 W CB 1.182 30.701 29.460 0.098 0.000 1.370 153 W HN 0.608 nan 8.180 nan 0.000 0.459 154 D N 5.517 126.110 120.400 0.322 0.000 2.249 154 D HA 0.300 4.940 4.640 -0.000 0.000 0.246 154 D C -0.096 176.220 176.300 0.027 0.000 1.114 154 D CA -0.201 53.808 54.000 0.014 0.000 0.854 154 D CB 0.993 41.835 40.800 0.071 0.000 1.132 154 D HN 0.426 nan 8.370 nan 0.000 0.461 155 I N 3.463 123.836 120.570 -0.329 0.000 2.416 155 I HA 0.462 4.632 4.170 -0.000 0.000 0.288 155 I C 1.107 177.200 176.117 -0.039 0.000 1.051 155 I CA -0.097 61.098 61.300 -0.175 0.000 1.375 155 I CB 0.970 38.619 38.000 -0.585 0.000 1.407 155 I HN 0.403 nan 8.210 nan 0.000 0.516 156 G N 4.539 113.400 108.800 0.101 0.000 2.721 156 G HA2 0.296 4.256 3.960 -0.000 0.000 0.296 156 G HA3 0.296 4.256 3.960 -0.000 0.000 0.296 156 G C 0.374 175.339 174.900 0.108 0.000 1.383 156 G CA -0.730 44.415 45.100 0.075 0.000 0.788 156 G HN 0.616 nan 8.290 nan 0.000 0.500 157 L N -0.982 120.289 121.223 0.080 0.000 2.119 157 L HA -0.192 4.148 4.340 -0.000 0.000 0.226 157 L C 1.183 178.109 176.870 0.094 0.000 1.093 157 L CA 1.839 56.726 54.840 0.078 0.000 0.806 157 L CB -0.051 42.041 42.059 0.055 0.000 0.902 157 L HN 0.494 nan 8.230 nan 0.000 0.444 158 Q N 0.545 120.400 119.800 0.092 0.000 2.409 158 Q HA 0.035 4.375 4.340 -0.000 0.000 0.240 158 Q C 1.330 177.403 176.000 0.123 0.000 1.226 158 Q CA 0.677 56.523 55.803 0.071 0.000 0.895 158 Q CB 0.685 29.443 28.738 0.034 0.000 1.491 158 Q HN 0.440 nan 8.270 nan 0.000 0.509 159 S N 0.082 115.862 115.700 0.133 0.000 2.374 159 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 159 S C 0.709 175.391 174.600 0.136 0.000 1.037 159 S CA 1.324 59.657 58.200 0.222 0.000 1.024 159 S CB -0.063 63.249 63.200 0.188 0.000 0.861 159 S HN 0.526 nan 8.310 nan 0.000 0.456 160 T N 2.658 117.179 114.554 -0.055 0.000 2.829 160 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 160 T C -0.574 173.854 174.700 -0.453 0.000 0.990 160 T CA -0.498 61.452 62.100 -0.250 0.000 1.028 160 T CB 1.503 70.243 68.868 -0.214 0.000 0.951 160 T HN 0.193 nan 8.240 nan 0.000 0.460 161 I N 3.503 123.624 120.570 -0.749 0.000 2.433 161 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 161 I C -1.051 174.815 176.117 -0.418 0.000 1.001 161 I CA -1.001 59.858 61.300 -0.736 0.000 1.119 161 I CB 1.418 38.629 38.000 -1.315 0.000 1.289 161 I HN 0.381 nan 8.210 nan 0.000 0.438 162 V N 8.482 128.243 119.914 -0.255 0.000 2.294 162 V HA 0.388 4.508 4.120 -0.000 0.000 0.272 162 V C 0.309 176.374 176.094 -0.048 0.000 1.027 162 V CA -0.480 61.732 62.300 -0.147 0.000 0.823 162 V CB 0.831 32.582 31.823 -0.121 0.000 1.030 162 V HN 0.745 nan 8.190 nan 0.000 0.457 163 M N 3.421 123.037 119.600 0.027 0.000 2.314 163 M HA 0.428 4.908 4.480 -0.000 0.000 0.342 163 M C -0.158 176.234 176.300 0.153 0.000 1.171 163 M CA 0.137 55.515 55.300 0.130 0.000 1.098 163 M CB 1.765 34.519 32.600 0.256 0.000 1.559 163 M HN 0.634 nan 8.290 nan 0.000 0.459 164 T N 4.547 119.173 114.554 0.120 0.000 2.841 164 T HA 0.546 4.896 4.350 -0.000 0.000 0.285 164 T C -0.748 173.987 174.700 0.059 0.000 0.991 164 T CA -0.589 61.566 62.100 0.092 0.000 0.966 164 T CB 0.425 69.331 68.868 0.062 0.000 0.962 164 T HN 0.536 nan 8.240 nan 0.000 0.438 165 I N 8.540 129.107 120.570 -0.004 0.000 2.329 165 I HA 0.266 4.436 4.170 -0.000 0.000 0.295 165 I C -1.886 174.148 176.117 -0.138 0.000 1.109 165 I CA -1.930 59.238 61.300 -0.220 0.000 1.297 165 I CB 0.892 38.656 38.000 -0.393 0.000 1.433 165 I HN 0.413 nan 8.210 nan 0.000 0.509 166 P HA -0.114 nan 4.420 nan 0.000 0.271 166 P C -0.455 176.905 177.300 0.100 0.000 1.220 166 P CA -0.363 62.783 63.100 0.076 0.000 0.768 166 P CB 0.373 32.144 31.700 0.118 0.000 0.848 167 W N 5.607 126.908 121.300 0.003 0.000 2.692 167 W HA 0.082 4.742 4.660 -0.000 0.000 0.339 167 W C -1.381 175.153 176.519 0.025 0.000 1.415 167 W CA 0.369 57.717 57.345 0.005 0.000 1.389 167 W CB -0.400 29.056 29.460 -0.006 0.000 1.492 167 W HN 0.245 nan 8.180 nan 0.000 0.545 168 T N 5.170 119.444 114.554 -0.467 0.000 3.064 168 T HA 0.285 4.634 4.350 -0.000 0.000 0.367 168 T C -0.702 173.637 174.700 -0.602 0.000 1.202 168 T CA -0.355 61.507 62.100 -0.396 0.000 1.133 168 T CB 0.994 69.853 68.868 -0.015 0.000 1.074 168 T HN 0.341 nan 8.240 nan 0.000 0.519 169 S N 0.818 115.978 115.700 -0.900 0.000 2.556 169 S HA 0.712 5.182 4.470 -0.000 0.000 0.271 169 S C 1.227 175.589 174.600 -0.397 0.000 1.135 169 S CA -0.242 57.525 58.200 -0.723 0.000 0.858 169 S CB 1.484 63.997 63.200 -1.146 0.000 1.114 169 S HN 0.619 nan 8.310 nan 0.000 0.468 170 G N 1.696 110.329 108.800 -0.277 0.000 2.679 170 G HA2 0.061 4.021 3.960 -0.000 0.000 0.214 170 G HA3 0.061 4.021 3.960 -0.000 0.000 0.214 170 G C 0.978 175.802 174.900 -0.127 0.000 1.315 170 G CA 0.869 45.878 45.100 -0.152 0.000 0.836 170 G HN 1.098 nan 8.290 nan 0.000 0.580 171 V N 1.387 121.190 119.914 -0.185 0.000 3.367 171 V HA 0.113 4.233 4.120 -0.000 0.000 0.304 171 V C 0.846 176.898 176.094 -0.071 0.000 1.131 171 V CA 1.172 63.378 62.300 -0.157 0.000 1.233 171 V CB 1.170 32.831 31.823 -0.271 0.000 1.021 171 V HN 0.679 nan 8.190 nan 0.000 0.497 172 Q N 3.009 122.754 119.800 -0.092 0.000 2.186 172 Q HA 0.375 4.715 4.340 -0.000 0.000 0.241 172 Q C -1.170 174.634 176.000 -0.327 0.000 0.849 172 Q CA -0.178 55.575 55.803 -0.083 0.000 1.053 172 Q CB 0.538 29.027 28.738 -0.414 0.000 1.146 172 Q HN 0.572 nan 8.270 nan 0.000 0.475 173 F N 0.379 120.296 119.950 -0.055 0.000 2.725 173 F HA 0.497 5.024 4.527 -0.000 0.000 0.309 173 F C -0.741 174.781 175.800 -0.464 0.000 1.132 173 F CA -0.922 56.909 58.000 -0.281 0.000 0.957 173 F CB 1.529 40.373 39.000 -0.259 0.000 1.286 173 F HN -0.067 nan 8.300 nan 0.000 0.440 174 R N 1.212 121.448 120.500 -0.441 0.000 2.621 174 R HA 0.382 4.721 4.340 -0.000 0.000 0.284 174 R C -1.678 174.440 176.300 -0.303 0.000 0.998 174 R CA -1.064 54.733 56.100 -0.506 0.000 0.895 174 R CB 2.351 32.303 30.300 -0.580 0.000 1.195 174 R HN 0.441 nan 8.270 nan 0.000 0.450 175 Y N 2.034 122.269 120.300 -0.109 0.000 2.804 175 Y HA -0.173 4.377 4.550 -0.000 0.000 0.338 175 Y C 2.203 178.249 175.900 0.243 0.000 1.252 175 Y CA 0.747 58.856 58.100 0.016 0.000 1.576 175 Y CB 0.267 38.753 38.460 0.042 0.000 1.223 175 Y HN 0.741 nan 8.280 nan 0.000 0.536 176 T N -0.854 113.980 114.554 0.467 0.000 2.652 176 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 176 T C 0.579 175.456 174.700 0.295 0.000 1.039 176 T CA 1.180 63.523 62.100 0.405 0.000 1.153 176 T CB -0.336 68.707 68.868 0.291 0.000 0.863 176 T HN 0.556 nan 8.240 nan 0.000 0.428 177 D N 3.570 124.128 120.400 0.263 0.000 2.423 177 D HA 0.231 4.871 4.640 -0.000 0.000 0.238 177 D C -2.497 173.959 176.300 0.260 0.000 1.142 177 D CA -1.615 52.506 54.000 0.200 0.000 0.884 177 D CB 0.637 41.514 40.800 0.128 0.000 1.199 177 D HN 0.196 nan 8.370 nan 0.000 0.438 178 P HA 0.156 nan 4.420 nan 0.000 0.265 178 P C -1.128 176.323 177.300 0.252 0.000 1.193 178 P CA 0.183 63.488 63.100 0.341 0.000 0.765 178 P CB 0.643 32.428 31.700 0.142 0.000 0.823 179 D N 0.557 121.178 120.400 0.369 0.000 2.769 179 D HA 0.182 4.822 4.640 -0.000 0.000 0.219 179 D C 0.499 177.016 176.300 0.362 0.000 1.245 179 D CA -0.415 53.753 54.000 0.280 0.000 0.801 179 D CB 0.808 41.756 40.800 0.247 0.000 1.598 179 D HN 0.087 nan 8.370 nan 0.000 0.485 180 T N 1.155 115.875 114.554 0.277 0.000 2.896 180 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 180 T C 1.561 176.429 174.700 0.279 0.000 1.050 180 T CA 0.785 63.049 62.100 0.273 0.000 1.140 180 T CB -0.448 68.537 68.868 0.195 0.000 0.877 180 T HN 0.498 nan 8.240 nan 0.000 0.457 181 Y N 2.475 122.864 120.300 0.147 0.000 2.128 181 Y HA -0.072 4.478 4.550 -0.000 0.000 0.284 181 Y C 2.228 178.185 175.900 0.095 0.000 1.154 181 Y CA 1.228 59.395 58.100 0.112 0.000 1.149 181 Y CB -0.771 37.760 38.460 0.119 0.000 0.976 181 Y HN 0.155 nan 8.280 nan 0.000 0.505 182 T N 1.247 115.864 114.554 0.104 0.000 3.418 182 T HA 0.156 4.506 4.350 -0.000 0.000 0.239 182 T C 0.188 174.896 174.700 0.013 0.000 0.905 182 T CA 0.271 62.345 62.100 -0.043 0.000 0.929 182 T CB -1.346 67.605 68.868 0.139 0.000 1.121 182 T HN 0.420 nan 8.240 nan 0.000 0.608 183 S N -0.084 115.632 115.700 0.027 0.000 2.601 183 S HA 0.660 5.130 4.470 -0.000 0.000 0.271 183 S C 1.410 175.893 174.600 -0.195 0.000 1.305 183 S CA -0.197 58.015 58.200 0.019 0.000 1.022 183 S CB 1.394 64.744 63.200 0.250 0.000 0.940 183 S HN 0.415 nan 8.310 nan 0.000 0.525 184 A N 3.062 125.617 122.820 -0.442 0.000 1.920 184 A HA 0.690 5.010 4.320 -0.000 0.000 0.209 184 A C 1.319 178.888 177.584 -0.025 0.000 1.229 184 A CA 0.829 52.718 52.037 -0.247 0.000 0.671 184 A CB -1.079 17.728 19.000 -0.321 0.000 0.886 184 A HN 2.116 nan 8.150 nan 0.000 0.461 185 G N -2.211 106.557 108.800 -0.054 0.000 2.225 185 G HA2 0.268 4.228 3.960 -0.000 0.000 0.203 185 G HA3 0.268 4.228 3.960 -0.000 0.000 0.203 185 G C -0.661 174.169 174.900 -0.118 0.000 1.335 185 G CA -0.300 44.879 45.100 0.131 0.000 1.183 185 G HN 0.621 nan 8.290 nan 0.000 0.488 186 F N -0.262 119.799 119.950 0.186 0.000 2.869 186 F HA 0.938 5.465 4.527 -0.000 0.000 0.325 186 F C 0.051 176.020 175.800 0.282 0.000 1.184 186 F CA -0.212 57.921 58.000 0.222 0.000 0.951 186 F CB 1.853 40.936 39.000 0.137 0.000 1.421 186 F HN 1.034 nan 8.300 nan 0.000 0.501 187 L N -0.686 120.817 121.223 0.466 0.000 2.789 187 L HA 0.785 5.125 4.340 -0.000 0.000 0.258 187 L C -1.292 175.699 176.870 0.201 0.000 0.966 187 L CA -0.441 54.598 54.840 0.333 0.000 0.916 187 L CB 1.927 44.155 42.059 0.282 0.000 1.475 187 L HN 0.698 nan 8.230 nan 0.000 0.418 188 S N 0.706 116.450 115.700 0.073 0.000 4.344 188 S HA 0.799 5.268 4.470 -0.000 0.000 0.236 188 S C -0.432 173.769 174.600 -0.665 0.000 1.105 188 S CA -0.146 57.895 58.200 -0.266 0.000 1.634 188 S CB 1.350 64.624 63.200 0.122 0.000 1.220 188 S HN 1.729 nan 8.310 nan 0.000 0.740 189 C N 0.633 119.642 119.300 -0.485 0.000 3.136 189 C HA 0.390 4.850 4.460 -0.000 0.000 0.417 189 C C -2.586 172.187 174.990 -0.361 0.000 0.927 189 C CA -0.587 58.266 59.018 -0.275 0.000 1.261 189 C CB -1.276 26.181 27.740 -0.473 0.000 1.699 189 C HN 0.776 nan 8.230 nan 0.000 0.578 190 W N 4.471 125.717 121.300 -0.091 0.000 2.864 190 W HA 0.600 5.260 4.660 -0.000 0.000 0.343 190 W C -0.480 176.057 176.519 0.031 0.000 1.109 190 W CA -0.787 56.500 57.345 -0.097 0.000 1.192 190 W CB 0.324 29.740 29.460 -0.074 0.000 1.426 190 W HN 0.586 nan 8.180 nan 0.000 0.529 191 Y N 2.961 123.386 120.300 0.207 0.000 2.802 191 Y HA -0.090 4.460 4.550 -0.000 0.000 0.351 191 Y C 1.834 177.799 175.900 0.108 0.000 1.237 191 Y CA -0.034 58.133 58.100 0.112 0.000 1.599 191 Y CB -0.390 38.120 38.460 0.083 0.000 1.214 191 Y HN 0.475 nan 8.280 nan 0.000 0.520 192 Q N 2.931 122.878 119.800 0.245 0.000 2.045 192 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 192 Q C 1.596 177.653 176.000 0.096 0.000 0.991 192 Q CA 3.059 58.943 55.803 0.135 0.000 0.851 192 Q CB 0.101 28.887 28.738 0.080 0.000 0.911 192 Q HN 0.817 nan 8.270 nan 0.000 0.418 193 T N -5.081 109.506 114.554 0.056 0.000 3.388 193 T HA 0.446 4.796 4.350 -0.000 0.000 0.254 193 T C 0.228 174.878 174.700 -0.082 0.000 1.002 193 T CA 0.371 62.469 62.100 -0.003 0.000 1.164 193 T CB 0.065 68.913 68.868 -0.032 0.000 1.184 193 T HN 0.452 nan 8.240 nan 0.000 0.399 194 S N 0.092 115.671 115.700 -0.202 0.000 2.719 194 S HA 0.440 4.910 4.470 -0.000 0.000 0.272 194 S C -2.270 172.084 174.600 -0.410 0.000 0.964 194 S CA -1.076 56.842 58.200 -0.471 0.000 0.944 194 S CB 0.712 63.721 63.200 -0.318 0.000 1.199 194 S HN 0.707 nan 8.310 nan 0.000 0.461 195 L N 1.975 122.900 121.223 -0.498 0.000 2.265 195 L HA 0.678 5.017 4.340 -0.000 0.000 0.289 195 L C -0.822 175.946 176.870 -0.170 0.000 1.033 195 L CA -0.691 53.987 54.840 -0.270 0.000 0.814 195 L CB 0.486 42.427 42.059 -0.196 0.000 1.203 195 L HN 0.745 nan 8.230 nan 0.000 0.423 196 I N 5.382 125.879 120.570 -0.120 0.000 2.677 196 I HA 0.370 4.540 4.170 -0.000 0.000 0.305 196 I C -0.099 175.995 176.117 -0.038 0.000 0.988 196 I CA -0.563 60.690 61.300 -0.078 0.000 1.260 196 I CB 1.438 39.394 38.000 -0.073 0.000 1.410 196 I HN 0.524 nan 8.210 nan 0.000 0.523 197 L N 4.852 126.059 121.223 -0.028 0.000 2.464 197 L HA 0.398 4.738 4.340 -0.000 0.000 0.266 197 L C -2.325 174.541 176.870 -0.006 0.000 0.965 197 L CA -1.582 53.253 54.840 -0.009 0.000 0.833 197 L CB 2.734 44.785 42.059 -0.014 0.000 1.296 197 L HN 0.373 nan 8.230 nan 0.000 0.405 198 P HA 0.224 nan 4.420 nan 0.000 0.270 198 P C -2.599 174.701 177.300 0.001 0.000 1.223 198 P CA -1.124 61.978 63.100 0.003 0.000 0.785 198 P CB -0.430 31.277 31.700 0.012 0.000 0.923 199 P HA 0.027 nan 4.420 nan 0.000 0.270 199 P C 0.117 177.419 177.300 0.003 0.000 1.223 199 P CA 0.466 63.566 63.100 -0.000 0.000 0.785 199 P CB 0.132 31.832 31.700 -0.000 0.000 0.923 200 E N -3.067 117.134 120.200 0.002 0.000 3.286 200 E HA -0.171 4.179 4.350 -0.000 0.000 0.292 200 E C 0.164 176.767 176.600 0.005 0.000 0.928 200 E CA 1.280 57.682 56.400 0.004 0.000 0.982 200 E CB -2.258 27.445 29.700 0.005 0.000 1.500 200 E HN 0.590 nan 8.360 nan 0.000 0.441 201 T N -1.650 112.907 114.554 0.004 0.000 2.888 201 T HA 0.729 5.079 4.350 -0.000 0.000 0.288 201 T C -0.649 174.051 174.700 -0.000 0.000 1.063 201 T CA 0.436 62.539 62.100 0.004 0.000 1.010 201 T CB 2.406 71.279 68.868 0.008 0.000 1.214 201 T HN 0.079 nan 8.240 nan 0.000 0.533 202 T N -0.539 114.013 114.554 -0.003 0.000 2.733 202 T HA 0.605 4.955 4.350 -0.000 0.000 0.312 202 T C 0.040 174.730 174.700 -0.016 0.000 1.590 202 T CA 1.067 63.162 62.100 -0.008 0.000 1.005 202 T CB 0.640 69.506 68.868 -0.002 0.000 1.528 202 T HN 1.676 nan 8.240 nan 0.000 0.496 203 G N 1.859 110.647 108.800 -0.021 0.000 2.578 203 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.232 203 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.232 203 G C -1.018 173.841 174.900 -0.068 0.000 1.176 203 G CA 0.321 45.403 45.100 -0.029 0.000 0.968 203 G HN 0.991 nan 8.290 nan 0.000 0.583 204 Q N -0.143 119.582 119.800 -0.126 0.000 2.399 204 Q HA 0.751 5.091 4.340 -0.000 0.000 0.276 204 Q C 0.060 175.750 176.000 -0.517 0.000 1.098 204 Q CA -0.627 55.009 55.803 -0.278 0.000 0.827 204 Q CB 2.839 31.385 28.738 -0.320 0.000 1.386 204 Q HN 1.565 nan 8.270 nan 0.000 0.443 205 V N -2.252 117.270 119.914 -0.654 0.000 3.184 205 V HA 0.727 4.847 4.120 -0.000 0.000 0.308 205 V C -1.342 174.119 176.094 -1.055 0.000 1.243 205 V CA -0.713 61.148 62.300 -0.732 0.000 1.058 205 V CB 1.307 32.885 31.823 -0.409 0.000 1.183 205 V HN 0.838 nan 8.190 nan 0.000 0.471 206 Y N -1.248 118.936 120.300 -0.193 0.000 2.638 206 Y HA 0.740 5.290 4.550 -0.000 0.000 0.335 206 Y C -0.769 175.099 175.900 -0.053 0.000 1.155 206 Y CA -1.073 56.981 58.100 -0.078 0.000 1.046 206 Y CB 1.790 40.218 38.460 -0.053 0.000 1.303 206 Y HN 0.491 nan 8.280 nan 0.000 0.460 207 L N 2.659 124.034 121.223 0.254 0.000 2.346 207 L HA 0.484 4.824 4.340 -0.000 0.000 0.276 207 L C -1.120 175.822 176.870 0.120 0.000 1.006 207 L CA -0.858 54.125 54.840 0.238 0.000 0.817 207 L CB 1.727 43.955 42.059 0.282 0.000 1.272 207 L HN 0.452 nan 8.230 nan 0.000 0.421 208 L N 2.187 123.456 121.223 0.077 0.000 2.344 208 L HA 0.580 4.920 4.340 -0.000 0.000 0.272 208 L C 0.257 177.019 176.870 -0.179 0.000 1.035 208 L CA 0.042 54.811 54.840 -0.119 0.000 0.807 208 L CB 1.962 43.921 42.059 -0.166 0.000 1.237 208 L HN 0.747 nan 8.230 nan 0.000 0.442 209 S N 1.160 116.619 115.700 -0.402 0.000 2.549 209 S HA 0.879 5.349 4.470 -0.000 0.000 0.280 209 S C -1.142 173.166 174.600 -0.486 0.000 1.109 209 S CA -0.586 57.432 58.200 -0.303 0.000 0.905 209 S CB 1.348 64.450 63.200 -0.164 0.000 1.081 209 S HN 0.199 nan 8.310 nan 0.000 0.477 210 F N 0.967 120.818 119.950 -0.165 0.000 2.629 210 F HA 0.750 5.277 4.527 -0.000 0.000 0.316 210 F C -0.387 175.435 175.800 0.037 0.000 1.081 210 F CA -1.307 56.658 58.000 -0.058 0.000 0.954 210 F CB 1.724 40.668 39.000 -0.094 0.000 1.337 210 F HN 0.748 nan 8.300 nan 0.000 0.474 211 I N 1.309 122.076 120.570 0.329 0.000 2.610 211 I HA 0.612 4.781 4.170 -0.000 0.000 0.289 211 I C -1.218 174.966 176.117 0.112 0.000 1.163 211 I CA -0.027 61.445 61.300 0.287 0.000 1.044 211 I CB 1.459 39.683 38.000 0.372 0.000 1.251 211 I HN 0.690 nan 8.210 nan 0.000 0.424 212 S N 5.399 121.118 115.700 0.031 0.000 2.671 212 S HA 0.944 5.414 4.470 -0.000 0.000 0.299 212 S C -0.362 174.129 174.600 -0.181 0.000 1.116 212 S CA -0.794 57.363 58.200 -0.071 0.000 0.912 212 S CB 1.774 64.938 63.200 -0.059 0.000 1.130 212 S HN 0.792 nan 8.310 nan 0.000 0.501 213 A N -0.327 122.320 122.820 -0.289 0.000 2.269 213 A HA 0.739 5.058 4.320 -0.000 0.000 0.319 213 A C 0.026 177.483 177.584 -0.212 0.000 1.110 213 A CA -0.643 51.094 52.037 -0.499 0.000 0.847 213 A CB 0.456 18.911 19.000 -0.910 0.000 1.161 213 A HN 0.927 nan 8.150 nan 0.000 0.497 214 C N 0.148 119.390 119.300 -0.098 0.000 2.352 214 C HA 0.573 5.033 4.460 -0.000 0.000 0.387 214 C C -0.950 174.083 174.990 0.072 0.000 1.294 214 C CA -1.076 57.959 59.018 0.028 0.000 2.137 214 C CB 0.880 28.674 27.740 0.090 0.000 2.146 214 C HN 0.765 nan 8.230 nan 0.000 0.559 215 P HA -0.089 nan 4.420 nan 0.000 0.218 215 P C 0.585 177.920 177.300 0.057 0.000 1.149 215 P CA 1.639 64.762 63.100 0.040 0.000 0.817 215 P CB -0.152 31.559 31.700 0.018 0.000 0.785 216 D N -1.936 118.508 120.400 0.073 0.000 2.323 216 D HA -0.094 4.546 4.640 -0.000 0.000 0.209 216 D C 0.705 177.057 176.300 0.088 0.000 0.973 216 D CA -0.380 53.645 54.000 0.042 0.000 0.874 216 D CB -1.207 39.594 40.800 0.002 0.000 0.930 216 D HN -0.003 nan 8.370 nan 0.000 0.521 217 F N 1.692 121.635 119.950 -0.013 0.000 2.641 217 F HA 0.030 4.557 4.527 -0.000 0.000 0.350 217 F C 0.784 176.575 175.800 -0.015 0.000 1.120 217 F CA 0.491 58.502 58.000 0.018 0.000 1.348 217 F CB 0.353 39.373 39.000 0.033 0.000 1.005 217 F HN -0.208 nan 8.300 nan 0.000 0.621 218 K N 3.940 124.019 120.400 -0.536 0.000 2.501 218 K HA 0.655 4.975 4.320 -0.000 0.000 0.252 218 K C -1.903 174.387 176.600 -0.516 0.000 0.934 218 K CA -0.884 55.169 56.287 -0.390 0.000 0.797 218 K CB 2.269 34.614 32.500 -0.258 0.000 1.270 218 K HN 0.349 nan 8.250 nan 0.000 0.431 219 L N 2.717 123.685 121.223 -0.425 0.000 2.526 219 L HA 0.516 4.855 4.340 -0.000 0.000 0.263 219 L C -0.974 175.542 176.870 -0.590 0.000 0.943 219 L CA -0.401 54.147 54.840 -0.486 0.000 0.859 219 L CB 2.068 43.817 42.059 -0.517 0.000 1.313 219 L HN 0.697 nan 8.230 nan 0.000 0.406 220 R N 2.755 122.955 120.500 -0.499 0.000 2.846 220 R HA 0.795 5.134 4.340 -0.000 0.000 0.263 220 R C -1.006 175.211 176.300 -0.137 0.000 1.080 220 R CA -1.329 54.552 56.100 -0.364 0.000 0.961 220 R CB 1.394 31.485 30.300 -0.349 0.000 1.231 220 R HN 0.454 nan 8.270 nan 0.000 0.465 221 L N 1.090 122.269 121.223 -0.074 0.000 3.086 221 L HA -0.166 4.174 4.340 -0.000 0.000 0.560 221 L C -1.027 175.989 176.870 0.242 0.000 1.001 221 L CA 0.267 55.112 54.840 0.010 0.000 1.293 221 L CB 0.012 41.974 42.059 -0.161 0.000 1.368 221 L HN 0.840 nan 8.230 nan 0.000 0.663 222 M N 6.549 126.290 119.600 0.235 0.000 2.105 222 M HA 0.283 4.763 4.480 -0.000 0.000 0.350 222 M C 0.262 176.607 176.300 0.075 0.000 1.308 222 M CA 0.073 55.474 55.300 0.170 0.000 1.108 222 M CB 0.486 33.141 32.600 0.091 0.000 1.622 222 M HN 0.506 nan 8.290 nan 0.000 0.468 223 K N 3.068 123.503 120.400 0.058 0.000 2.303 223 K HA 0.540 4.860 4.320 -0.000 0.000 0.233 223 K C -1.142 175.477 176.600 0.031 0.000 1.046 223 K CA -1.036 55.279 56.287 0.047 0.000 0.895 223 K CB 1.132 33.673 32.500 0.067 0.000 1.220 223 K HN 0.373 nan 8.250 nan 0.000 0.470 224 D N 0.080 120.484 120.400 0.007 0.000 2.229 224 D HA 0.247 4.887 4.640 -0.000 0.000 0.249 224 D C -1.039 175.168 176.300 -0.155 0.000 1.027 224 D CA -0.109 53.880 54.000 -0.017 0.000 0.923 224 D CB 1.995 42.794 40.800 -0.002 0.000 1.174 224 D HN 0.508 nan 8.370 nan 0.000 0.443 225 T N 1.054 115.406 114.554 -0.337 0.000 2.797 225 T HA 0.138 4.488 4.350 -0.000 0.000 0.279 225 T C 1.059 175.619 174.700 -0.234 0.000 0.991 225 T CA -0.361 61.497 62.100 -0.403 0.000 0.979 225 T CB 1.228 69.623 68.868 -0.787 0.000 0.943 225 T HN 0.220 nan 8.240 nan 0.000 0.444 226 Q N 1.346 121.053 119.800 -0.155 0.000 2.112 226 Q HA -0.136 4.204 4.340 -0.000 0.000 0.206 226 Q C 2.241 178.193 176.000 -0.079 0.000 0.987 226 Q CA 2.214 57.964 55.803 -0.088 0.000 0.858 226 Q CB -0.215 28.486 28.738 -0.062 0.000 0.905 226 Q HN 0.973 nan 8.270 nan 0.000 0.420 227 T N -1.668 112.825 114.554 -0.102 0.000 2.969 227 T HA -0.139 4.211 4.350 -0.000 0.000 0.271 227 T C 0.679 175.351 174.700 -0.047 0.000 1.127 227 T CA 0.599 62.658 62.100 -0.069 0.000 1.102 227 T CB 0.039 68.859 68.868 -0.080 0.000 0.855 227 T HN 0.002 nan 8.240 nan 0.000 0.536 228 I N -0.083 120.457 120.570 -0.051 0.000 3.067 228 I HA 0.760 4.930 4.170 -0.000 0.000 0.312 228 I C -0.478 175.630 176.117 -0.016 0.000 1.073 228 I CA -1.306 59.981 61.300 -0.021 0.000 1.016 228 I CB 2.255 40.253 38.000 -0.003 0.000 1.227 228 I HN 0.324 nan 8.210 nan 0.000 0.456 229 S N 3.142 118.840 115.700 -0.005 0.000 2.622 229 S HA 0.605 5.075 4.470 -0.000 0.000 0.275 229 S C -2.314 172.287 174.600 0.002 0.000 1.112 229 S CA -0.620 57.578 58.200 -0.003 0.000 0.837 229 S CB 0.882 64.078 63.200 -0.007 0.000 1.082 229 S HN 0.778 nan 8.310 nan 0.000 0.456 230 Q N 1.144 120.946 119.800 0.003 0.000 2.280 230 Q HA 0.416 4.756 4.340 -0.000 0.000 0.259 230 Q C 0.327 176.329 176.000 0.003 0.000 0.964 230 Q CA -0.350 55.455 55.803 0.004 0.000 0.844 230 Q CB 1.041 29.783 28.738 0.007 0.000 1.334 230 Q HN 0.830 nan 8.270 nan 0.000 0.423 231 T N 0.042 114.597 114.554 0.002 0.000 2.867 231 T HA 0.056 4.406 4.350 -0.000 0.000 0.268 231 T C 0.833 175.534 174.700 0.003 0.000 1.057 231 T CA 1.594 63.695 62.100 0.002 0.000 1.136 231 T CB -0.206 68.663 68.868 0.001 0.000 0.874 231 T HN 0.659 nan 8.240 nan 0.000 0.466 232 V N -2.108 117.808 119.914 0.004 0.000 3.160 232 V HA 0.900 5.020 4.120 -0.000 0.000 0.310 232 V C 0.029 176.126 176.094 0.005 0.000 1.181 232 V CA -1.719 60.583 62.300 0.004 0.000 1.047 232 V CB 1.052 32.877 31.823 0.003 0.000 1.068 232 V HN 0.389 nan 8.190 nan 0.000 0.441 233 A N 1.518 124.342 122.820 0.006 0.000 2.462 233 A HA 0.601 4.921 4.320 -0.000 0.000 0.243 233 A C -0.006 177.581 177.584 0.005 0.000 1.076 233 A CA -0.178 51.862 52.037 0.006 0.000 0.773 233 A CB -0.128 18.875 19.000 0.006 0.000 1.010 233 A HN 0.838 nan 8.150 nan 0.000 0.493 234 L N 1.031 122.257 121.223 0.005 0.000 2.469 234 L HA 0.553 4.893 4.340 -0.000 0.000 0.253 234 L C 0.787 177.659 176.870 0.003 0.000 1.143 234 L CA -0.226 54.617 54.840 0.004 0.000 0.804 234 L CB 1.498 43.560 42.059 0.005 0.000 1.214 234 L HN 0.946 nan 8.230 nan 0.000 0.476 235 T N -2.846 111.710 114.554 0.003 0.000 2.909 235 T HA 0.395 4.745 4.350 -0.000 0.000 0.299 235 T C -0.311 174.390 174.700 0.001 0.000 1.073 235 T CA -0.958 61.143 62.100 0.002 0.000 0.999 235 T CB 2.455 71.324 68.868 0.001 0.000 1.098 235 T HN 0.340 nan 8.240 nan 0.000 0.477 236 E N 0.000 120.201 120.200 0.001 0.000 2.725 236 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 236 E CA 0.000 56.400 56.400 0.001 0.000 0.976 236 E CB 0.000 29.700 29.700 0.000 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440