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 3c60_1_E DATA FIRST_RESID 1 DATA SEQUENCE DSVTQMQGQV TLSENDFLFI NcTYSTTGYP TLFWYVQYSG EGPQLLLQVT DATA SEQUENCE TANNKGSSRG FEATYDKGTT SFHLQKTSVQ EIDSAVYYcA ANSGXXTYQR DATA SEQUENCE FGTGTKLQVV PNIQNPDPAV YQLRDSKSSD KSVcLFTDFD SQTNVSQSKD DATA SEQUENCE SDVYITDKCV LDMRSMDFKS NSAVAWSNKS DFAcANAFNN SIIPEDTFFP DATA SEQUENCE S 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.286 176.300 -0.023 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 1 D CB 0.000 40.734 40.800 -0.110 0.000 0.688 2 S N 0.948 116.655 115.700 0.013 0.000 2.533 2 S HA 0.690 5.161 4.470 0.000 0.000 0.271 2 S C -0.823 173.806 174.600 0.050 0.000 1.143 2 S CA -0.675 57.541 58.200 0.027 0.000 0.891 2 S CB 1.875 65.096 63.200 0.035 0.000 1.105 2 S HN 0.116 nan 8.310 nan 0.000 0.468 3 V N 1.811 121.746 119.914 0.035 0.000 2.837 3 V HA 0.790 4.910 4.120 0.000 0.000 0.310 3 V C -0.116 176.011 176.094 0.056 0.000 1.059 3 V CA -0.488 61.836 62.300 0.041 0.000 1.004 3 V CB 1.916 33.735 31.823 -0.007 0.000 1.045 3 V HN 1.084 nan 8.190 nan 0.000 0.465 4 T N 2.939 117.530 114.554 0.063 0.000 3.187 4 T HA 0.283 4.633 4.350 0.000 0.000 0.328 4 T C -0.669 174.088 174.700 0.095 0.000 0.951 4 T CA -0.445 61.700 62.100 0.075 0.000 1.049 4 T CB 0.698 69.606 68.868 0.066 0.000 1.015 4 T HN 0.653 nan 8.240 nan 0.000 0.461 5 Q N 3.018 122.881 119.800 0.106 0.000 2.377 5 Q HA 0.347 4.688 4.340 0.000 0.000 0.249 5 Q C 1.232 177.302 176.000 0.117 0.000 1.005 5 Q CA -0.340 55.543 55.803 0.133 0.000 0.912 5 Q CB 1.276 30.108 28.738 0.157 0.000 1.223 5 Q HN 0.665 nan 8.270 nan 0.000 0.459 6 M N 1.801 121.468 119.600 0.112 0.000 2.394 6 M HA -0.072 4.408 4.480 0.000 0.000 0.264 6 M C 0.052 176.404 176.300 0.086 0.000 1.073 6 M CA 0.949 56.304 55.300 0.092 0.000 1.111 6 M CB 0.553 33.206 32.600 0.089 0.000 1.401 6 M HN 0.459 nan 8.290 nan 0.000 0.448 7 Q N 1.065 120.923 119.800 0.095 0.000 2.276 7 Q HA 0.069 4.410 4.340 0.000 0.000 0.267 7 Q C 1.004 177.050 176.000 0.078 0.000 1.135 7 Q CA 0.540 56.393 55.803 0.084 0.000 0.910 7 Q CB 0.562 29.351 28.738 0.086 0.000 1.271 7 Q HN 0.489 nan 8.270 nan 0.000 0.417 8 G N 2.458 111.297 108.800 0.064 0.000 2.424 8 G HA2 -0.145 3.815 3.960 0.000 0.000 0.214 8 G HA3 -0.145 3.815 3.960 0.000 0.000 0.214 8 G C 0.449 175.378 174.900 0.048 0.000 1.202 8 G CA 0.579 45.712 45.100 0.055 0.000 0.793 8 G HN 0.493 nan 8.290 nan 0.000 0.534 9 Q N -0.544 119.284 119.800 0.047 0.000 2.320 9 Q HA 0.490 4.830 4.340 0.000 0.000 0.272 9 Q C -2.144 173.883 176.000 0.046 0.000 1.023 9 Q CA -0.388 55.441 55.803 0.043 0.000 0.855 9 Q CB 2.552 31.312 28.738 0.037 0.000 1.367 9 Q HN 0.073 nan 8.270 nan 0.000 0.406 10 V N 2.118 122.060 119.914 0.048 0.000 2.604 10 V HA 0.685 4.805 4.120 0.000 0.000 0.305 10 V C -0.401 175.720 176.094 0.044 0.000 1.043 10 V CA -0.476 61.850 62.300 0.045 0.000 0.888 10 V CB 1.981 33.827 31.823 0.037 0.000 0.995 10 V HN 0.816 nan 8.190 nan 0.000 0.429 11 T N 5.694 120.272 114.554 0.040 0.000 2.921 11 T HA 0.807 5.157 4.350 0.000 0.000 0.297 11 T C -1.536 173.184 174.700 0.033 0.000 1.013 11 T CA -0.360 61.764 62.100 0.039 0.000 0.990 11 T CB 0.913 69.805 68.868 0.039 0.000 1.023 11 T HN 0.727 nan 8.240 nan 0.000 0.447 12 L N 1.574 122.814 121.223 0.028 0.000 2.582 12 L HA 0.764 5.104 4.340 0.000 0.000 0.257 12 L C -0.086 176.793 176.870 0.016 0.000 0.974 12 L CA -1.050 53.804 54.840 0.023 0.000 0.851 12 L CB 0.960 43.032 42.059 0.022 0.000 1.424 12 L HN 0.444 nan 8.230 nan 0.000 0.412 13 S N -0.081 115.627 115.700 0.013 0.000 2.573 13 S HA 0.170 4.640 4.470 0.000 0.000 0.277 13 S C 0.117 174.716 174.600 -0.002 0.000 1.346 13 S CA -0.273 57.930 58.200 0.005 0.000 1.034 13 S CB 0.299 63.502 63.200 0.005 0.000 0.879 13 S HN 0.814 nan 8.310 nan 0.000 0.528 14 E N 1.085 121.279 120.200 -0.009 0.000 2.437 14 E HA -0.079 4.271 4.350 0.000 0.000 0.263 14 E C -0.231 176.359 176.600 -0.016 0.000 1.030 14 E CA 0.141 56.532 56.400 -0.015 0.000 0.934 14 E CB 0.044 29.732 29.700 -0.020 0.000 0.943 14 E HN 0.597 nan 8.360 nan 0.000 0.444 15 N N 1.904 120.589 118.700 -0.025 0.000 2.735 15 N HA -0.176 4.564 4.740 0.000 0.000 0.248 15 N C -1.733 173.773 175.510 -0.006 0.000 1.083 15 N CA 1.339 54.375 53.050 -0.023 0.000 0.703 15 N CB -0.649 37.828 38.487 -0.016 0.000 1.005 15 N HN 0.450 nan 8.380 nan 0.000 0.550 16 D N -1.136 119.259 120.400 -0.008 0.000 2.569 16 D HA 0.482 5.122 4.640 0.000 0.000 0.266 16 D C -0.510 175.817 176.300 0.045 0.000 1.164 16 D CA -0.429 53.589 54.000 0.031 0.000 1.071 16 D CB 0.435 41.251 40.800 0.028 0.000 1.183 16 D HN 0.026 nan 8.370 nan 0.000 0.613 17 F N 1.677 121.594 119.950 -0.055 0.000 2.391 17 F HA 0.315 4.842 4.527 0.000 0.000 0.359 17 F C -0.548 175.226 175.800 -0.042 0.000 1.122 17 F CA -0.718 57.246 58.000 -0.059 0.000 1.120 17 F CB 0.529 39.501 39.000 -0.048 0.000 1.142 17 F HN -0.023 nan 8.300 nan 0.000 0.483 18 L N 8.136 129.016 121.223 -0.571 0.000 2.292 18 L HA 0.414 4.754 4.340 0.000 0.000 0.284 18 L C -1.802 174.825 176.870 -0.404 0.000 1.065 18 L CA -0.427 54.176 54.840 -0.395 0.000 0.806 18 L CB 1.041 42.851 42.059 -0.414 0.000 1.175 18 L HN 0.733 nan 8.230 nan 0.000 0.431 19 F N 6.751 126.536 119.950 -0.276 0.000 2.902 19 F HA 0.479 5.006 4.527 0.000 0.000 0.368 19 F C -0.967 174.759 175.800 -0.125 0.000 1.202 19 F CA -0.654 57.240 58.000 -0.177 0.000 1.109 19 F CB 0.802 39.808 39.000 0.010 0.000 1.418 19 F HN 0.299 nan 8.300 nan 0.000 0.527 20 I N 5.601 125.816 120.570 -0.593 0.000 2.336 20 I HA 0.254 4.424 4.170 0.000 0.000 0.292 20 I C -0.165 175.649 176.117 -0.504 0.000 0.991 20 I CA -0.724 60.335 61.300 -0.401 0.000 1.227 20 I CB 1.249 39.079 38.000 -0.284 0.000 1.366 20 I HN 0.559 nan 8.210 nan 0.000 0.466 21 N N 6.708 125.228 118.700 -0.301 0.000 2.479 21 N HA 0.261 5.002 4.740 0.000 0.000 0.285 21 N C -1.542 174.125 175.510 0.262 0.000 1.075 21 N CA -0.196 52.767 53.050 -0.146 0.000 0.967 21 N CB 1.920 40.311 38.487 -0.160 0.000 1.137 21 N HN 0.691 nan 8.380 nan 0.000 0.472 22 c N 2.386 121.298 118.600 0.520 0.000 2.551 22 c HA 0.607 5.177 4.570 0.000 0.000 0.332 22 c C -0.925 173.290 174.090 0.208 0.000 1.139 22 c CA -0.152 56.356 56.329 0.299 0.000 1.328 22 c CB 0.588 43.220 42.510 0.204 0.000 1.903 22 c HN 0.796 nan 8.230 nan 0.000 0.459 23 T N 5.751 120.382 114.554 0.128 0.000 2.840 23 T HA 0.533 4.883 4.350 0.000 0.000 0.287 23 T C -0.846 173.857 174.700 0.005 0.000 0.991 23 T CA -0.171 61.942 62.100 0.021 0.000 0.964 23 T CB 0.815 69.704 68.868 0.035 0.000 0.954 23 T HN 0.701 nan 8.240 nan 0.000 0.438 24 Y N 0.861 121.142 120.300 -0.033 0.000 2.565 24 Y HA 0.848 5.398 4.550 0.000 0.000 0.325 24 Y C -0.004 175.871 175.900 -0.041 0.000 1.221 24 Y CA -1.671 56.392 58.100 -0.061 0.000 1.316 24 Y CB 1.045 39.426 38.460 -0.131 0.000 1.404 24 Y HN 0.557 nan 8.280 nan 0.000 0.527 25 S N -0.033 115.868 115.700 0.334 0.000 2.545 25 S HA 0.514 4.984 4.470 0.000 0.000 0.259 25 S C -0.929 173.772 174.600 0.167 0.000 1.092 25 S CA -0.141 58.175 58.200 0.193 0.000 1.054 25 S CB 0.235 63.467 63.200 0.053 0.000 1.146 25 S HN 1.316 nan 8.310 nan 0.000 0.447 26 T N -0.919 113.734 114.554 0.165 0.000 2.807 26 T HA 0.778 5.128 4.350 0.000 0.000 0.277 26 T C 0.808 175.494 174.700 -0.022 0.000 1.006 26 T CA -0.078 62.033 62.100 0.019 0.000 1.006 26 T CB 1.294 70.119 68.868 -0.073 0.000 1.274 26 T HN 1.043 nan 8.240 nan 0.000 0.569 27 T N -3.607 110.908 114.554 -0.064 0.000 3.043 27 T HA 0.514 4.864 4.350 0.000 0.000 0.272 27 T C 0.948 175.570 174.700 -0.130 0.000 0.990 27 T CA 0.243 62.297 62.100 -0.077 0.000 0.897 27 T CB 0.069 68.912 68.868 -0.043 0.000 1.111 27 T HN 0.961 nan 8.240 nan 0.000 0.529 28 G N 0.535 109.240 108.800 -0.159 0.000 3.175 28 G HA2 0.553 4.513 3.960 0.000 0.000 0.153 28 G HA3 0.553 4.513 3.960 0.000 0.000 0.153 28 G C -1.422 173.210 174.900 -0.447 0.000 1.216 28 G CA -0.947 44.051 45.100 -0.171 0.000 0.943 28 G HN 0.280 nan 8.290 nan 0.000 0.611 29 Y N 2.058 122.324 120.300 -0.058 0.000 2.584 29 Y HA 0.366 4.916 4.550 0.000 0.000 0.358 29 Y C -2.020 173.828 175.900 -0.088 0.000 1.028 29 Y CA -2.228 55.834 58.100 -0.064 0.000 1.148 29 Y CB 0.702 39.123 38.460 -0.066 0.000 1.126 29 Y HN 0.215 nan 8.280 nan 0.000 0.658 30 P HA 0.116 nan 4.420 nan 0.000 0.272 30 P C -0.133 177.044 177.300 -0.205 0.000 1.230 30 P CA -0.026 62.968 63.100 -0.175 0.000 0.788 30 P CB 1.541 33.032 31.700 -0.349 0.000 0.949 31 T N 2.150 116.535 114.554 -0.282 0.000 2.875 31 T HA 0.455 4.806 4.350 0.000 0.000 0.284 31 T C 0.143 174.315 174.700 -0.880 0.000 0.995 31 T CA -0.415 61.387 62.100 -0.497 0.000 1.060 31 T CB 0.329 68.904 68.868 -0.487 0.000 0.967 31 T HN 0.201 nan 8.240 nan 0.000 0.476 32 L N 3.730 124.254 121.223 -1.165 0.000 2.325 32 L HA 0.674 5.014 4.340 0.000 0.000 0.278 32 L C -0.968 175.302 176.870 -1.001 0.000 1.023 32 L CA -0.794 53.311 54.840 -1.225 0.000 0.811 32 L CB 0.969 41.811 42.059 -2.028 0.000 1.249 32 L HN 0.556 nan 8.230 nan 0.000 0.431 33 F N -0.214 119.588 119.950 -0.246 0.000 2.631 33 F HA 0.545 5.072 4.527 0.000 0.000 0.328 33 F C -0.838 174.923 175.800 -0.065 0.000 1.067 33 F CA -1.081 56.890 58.000 -0.049 0.000 0.969 33 F CB 1.427 40.354 39.000 -0.121 0.000 1.332 33 F HN 0.288 nan 8.300 nan 0.000 0.490 34 W N 0.748 122.178 121.300 0.216 0.000 2.830 34 W HA 0.592 5.252 4.660 0.000 0.000 0.335 34 W C -1.775 174.730 176.519 -0.023 0.000 1.043 34 W CA -0.488 56.940 57.345 0.137 0.000 1.239 34 W CB 1.586 31.050 29.460 0.006 0.000 1.378 34 W HN 0.269 nan 8.180 nan 0.000 0.456 35 Y N 2.737 123.338 120.300 0.502 0.000 2.393 35 Y HA 0.586 5.136 4.550 0.000 0.000 0.341 35 Y C -0.225 175.808 175.900 0.223 0.000 0.988 35 Y CA -1.143 57.163 58.100 0.343 0.000 1.078 35 Y CB 1.902 40.586 38.460 0.372 0.000 1.203 35 Y HN 0.059 nan 8.280 nan 0.000 0.453 36 V N 4.882 124.844 119.914 0.080 0.000 2.370 36 V HA 0.404 4.524 4.120 0.000 0.000 0.283 36 V C -0.920 174.915 176.094 -0.432 0.000 1.023 36 V CA -0.373 61.658 62.300 -0.447 0.000 0.857 36 V CB 1.464 32.884 31.823 -0.672 0.000 0.985 36 V HN 0.871 nan 8.190 nan 0.000 0.443 37 Q N 6.078 125.589 119.800 -0.481 0.000 2.381 37 Q HA 0.391 4.731 4.340 0.000 0.000 0.263 37 Q C -1.698 174.095 176.000 -0.344 0.000 1.030 37 Q CA -0.599 55.040 55.803 -0.273 0.000 0.772 37 Q CB 1.081 29.809 28.738 -0.017 0.000 1.232 37 Q HN 0.807 nan 8.270 nan 0.000 0.476 38 Y N 1.461 121.709 120.300 -0.086 0.000 2.377 38 Y HA 0.063 4.613 4.550 0.000 0.000 0.330 38 Y C 1.034 176.910 175.900 -0.040 0.000 1.108 38 Y CA -0.098 57.960 58.100 -0.069 0.000 1.308 38 Y CB 1.271 39.706 38.460 -0.042 0.000 1.216 38 Y HN 0.534 nan 8.280 nan 0.000 0.518 39 S N 2.652 118.422 115.700 0.118 0.000 2.702 39 S HA 0.171 4.641 4.470 0.000 0.000 0.314 39 S C 1.148 175.787 174.600 0.065 0.000 1.244 39 S CA 1.191 59.431 58.200 0.066 0.000 1.058 39 S CB -0.590 62.643 63.200 0.054 0.000 0.783 39 S HN 1.151 nan 8.310 nan 0.000 0.503 40 G N 3.874 112.700 108.800 0.043 0.000 2.345 40 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 40 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 40 G C -0.160 174.760 174.900 0.032 0.000 1.058 40 G CA 0.227 45.347 45.100 0.033 0.000 0.632 40 G HN 0.866 nan 8.290 nan 0.000 0.508 41 E N 0.437 120.668 120.200 0.052 0.000 2.285 41 E HA 0.652 5.002 4.350 0.000 0.000 0.254 41 E C 0.706 177.323 176.600 0.029 0.000 1.011 41 E CA -0.594 55.834 56.400 0.047 0.000 0.873 41 E CB 0.834 30.582 29.700 0.080 0.000 1.229 41 E HN 0.670 nan 8.360 nan 0.000 0.422 42 G N 0.365 109.174 108.800 0.015 0.000 2.504 42 G HA2 0.396 4.356 3.960 0.000 0.000 0.288 42 G HA3 0.396 4.356 3.960 0.000 0.000 0.288 42 G C -2.212 172.687 174.900 -0.002 0.000 1.182 42 G CA -1.459 43.630 45.100 -0.018 0.000 0.894 42 G HN 0.451 nan 8.290 nan 0.000 0.521 43 P HA 0.117 nan 4.420 nan 0.000 0.271 43 P C -0.694 176.669 177.300 0.104 0.000 1.218 43 P CA 0.172 63.283 63.100 0.017 0.000 0.780 43 P CB 1.070 32.725 31.700 -0.074 0.000 0.901 44 Q N 1.346 121.270 119.800 0.206 0.000 2.484 44 Q HA 0.587 4.927 4.340 0.000 0.000 0.285 44 Q C -1.125 175.086 176.000 0.352 0.000 1.097 44 Q CA -1.392 54.572 55.803 0.268 0.000 0.802 44 Q CB 1.236 30.072 28.738 0.162 0.000 1.444 44 Q HN 0.229 nan 8.270 nan 0.000 0.429 45 L N 1.744 123.094 121.223 0.211 0.000 2.367 45 L HA 0.118 4.458 4.340 0.000 0.000 0.275 45 L C -0.056 176.785 176.870 -0.048 0.000 1.129 45 L CA -0.129 54.636 54.840 -0.126 0.000 0.839 45 L CB 1.021 43.014 42.059 -0.110 0.000 1.133 45 L HN 0.898 nan 8.230 nan 0.000 0.453 46 L N 5.746 126.920 121.223 -0.082 0.000 2.379 46 L HA 0.485 4.825 4.340 0.000 0.000 0.190 46 L C -0.540 176.333 176.870 0.005 0.000 1.111 46 L CA 0.921 55.741 54.840 -0.034 0.000 0.820 46 L CB 0.171 42.191 42.059 -0.065 0.000 1.046 46 L HN 0.634 nan 8.230 nan 0.000 0.485 47 L N -1.563 119.692 121.223 0.053 0.000 2.622 47 L HA 0.678 5.018 4.340 0.000 0.000 0.258 47 L C -1.279 175.702 176.870 0.185 0.000 0.996 47 L CA -0.689 54.216 54.840 0.107 0.000 0.858 47 L CB 1.308 43.432 42.059 0.108 0.000 1.449 47 L HN 0.415 nan 8.230 nan 0.000 0.411 48 Q N 0.234 120.125 119.800 0.152 0.000 2.511 48 Q HA 0.943 5.283 4.340 0.000 0.000 0.289 48 Q C -1.825 174.189 176.000 0.024 0.000 1.021 48 Q CA -1.175 54.656 55.803 0.047 0.000 0.785 48 Q CB 2.993 31.673 28.738 -0.096 0.000 1.472 48 Q HN 0.541 nan 8.270 nan 0.000 0.411 49 V N 1.687 121.487 119.914 -0.189 0.000 2.577 49 V HA 0.217 4.337 4.120 0.000 0.000 0.294 49 V C 0.534 176.516 176.094 -0.186 0.000 1.052 49 V CA 0.097 62.342 62.300 -0.092 0.000 0.891 49 V CB 1.356 33.218 31.823 0.066 0.000 1.017 49 V HN 1.098 nan 8.190 nan 0.000 0.436 50 T N 0.542 115.029 114.554 -0.111 0.000 2.770 50 T HA -0.018 4.332 4.350 0.000 0.000 0.258 50 T C 0.873 175.567 174.700 -0.011 0.000 1.039 50 T CA 0.797 62.838 62.100 -0.098 0.000 1.143 50 T CB -0.141 68.680 68.868 -0.078 0.000 0.866 50 T HN 0.537 nan 8.240 nan 0.000 0.428 51 T N 3.135 117.669 114.554 -0.032 0.000 2.851 51 T HA 0.641 4.991 4.350 0.000 0.000 0.298 51 T C 0.600 175.131 174.700 -0.281 0.000 0.977 51 T CA -0.288 61.747 62.100 -0.109 0.000 1.126 51 T CB 0.960 69.782 68.868 -0.076 0.000 0.916 51 T HN 0.646 nan 8.240 nan 0.000 0.529 52 A N 3.409 125.880 122.820 -0.582 0.000 2.433 52 A HA 0.261 4.581 4.320 0.000 0.000 0.250 52 A C 0.733 178.030 177.584 -0.479 0.000 1.113 52 A CA -0.449 50.913 52.037 -1.124 0.000 0.794 52 A CB -0.614 17.906 19.000 -0.800 0.000 1.067 52 A HN 1.008 nan 8.150 nan 0.000 0.510 53 N N 0.013 118.506 118.700 -0.345 0.000 2.652 53 N HA -0.237 4.503 4.740 0.000 0.000 0.281 53 N C -0.677 174.839 175.510 0.010 0.000 1.084 53 N CA 1.370 54.383 53.050 -0.062 0.000 0.775 53 N CB -1.245 37.211 38.487 -0.052 0.000 0.923 53 N HN 0.967 nan 8.380 nan 0.000 0.558 54 N N -1.821 116.936 118.700 0.095 0.000 4.107 54 N HA 0.177 4.917 4.740 0.000 0.000 0.213 54 N C -1.740 173.882 175.510 0.187 0.000 1.216 54 N CA -1.382 51.733 53.050 0.108 0.000 0.925 54 N CB 1.101 39.624 38.487 0.060 0.000 1.541 54 N HN 0.200 nan 8.380 nan 0.000 0.524 55 K N -0.032 120.465 120.400 0.162 0.000 2.118 55 K HA 0.758 5.078 4.320 0.000 0.000 0.254 55 K C -0.329 176.366 176.600 0.159 0.000 0.961 55 K CA -0.849 55.551 56.287 0.188 0.000 0.876 55 K CB 1.831 34.415 32.500 0.140 0.000 1.077 55 K HN 0.553 nan 8.250 nan 0.000 0.440 56 G N 0.181 109.089 108.800 0.180 0.000 2.482 56 G HA2 0.540 4.501 3.960 0.000 0.000 0.317 56 G HA3 0.540 4.501 3.960 0.000 0.000 0.317 56 G C -1.229 173.729 174.900 0.098 0.000 1.241 56 G CA -0.904 44.281 45.100 0.142 0.000 0.967 56 G HN 0.746 nan 8.290 nan 0.000 0.482 57 S N -0.828 114.921 115.700 0.081 0.000 2.541 57 S HA 0.834 5.304 4.470 0.000 0.000 0.271 57 S C -0.861 173.786 174.600 0.078 0.000 1.133 57 S CA -0.738 57.504 58.200 0.069 0.000 0.876 57 S CB 2.034 65.266 63.200 0.054 0.000 1.105 57 S HN 1.250 nan 8.310 nan 0.000 0.470 58 S N 0.949 116.709 115.700 0.101 0.000 2.537 58 S HA 0.531 5.001 4.470 0.000 0.000 0.270 58 S C -0.728 173.976 174.600 0.174 0.000 1.142 58 S CA -0.838 57.427 58.200 0.108 0.000 0.870 58 S CB 0.964 64.216 63.200 0.086 0.000 1.112 58 S HN 0.910 nan 8.310 nan 0.000 0.466 59 R N 2.383 122.972 120.500 0.149 0.000 2.828 59 R HA -0.231 4.109 4.340 0.000 0.000 0.233 59 R C 1.246 177.682 176.300 0.227 0.000 0.821 59 R CA 0.904 57.111 56.100 0.178 0.000 0.563 59 R CB -2.142 28.280 30.300 0.203 0.000 1.117 59 R HN 1.520 nan 8.270 nan 0.000 0.508 60 G N -1.044 107.806 108.800 0.085 0.000 2.212 60 G HA2 -0.360 3.600 3.960 0.000 0.000 0.266 60 G HA3 -0.360 3.600 3.960 0.000 0.000 0.266 60 G C 0.099 174.858 174.900 -0.234 0.000 0.978 60 G CA 0.479 45.527 45.100 -0.086 0.000 0.632 60 G HN 0.391 nan 8.290 nan 0.000 0.537 61 F N 0.990 120.873 119.950 -0.113 0.000 2.450 61 F HA 0.680 5.207 4.527 0.000 0.000 0.328 61 F C 0.547 176.250 175.800 -0.160 0.000 1.068 61 F CA -0.433 57.449 58.000 -0.197 0.000 1.007 61 F CB 1.690 40.532 39.000 -0.262 0.000 1.251 61 F HN 0.402 nan 8.300 nan 0.000 0.492 62 E N 0.470 120.658 120.200 -0.020 0.000 2.381 62 E HA 0.756 5.106 4.350 0.000 0.000 0.286 62 E C -2.088 174.439 176.600 -0.121 0.000 0.960 62 E CA -1.091 55.285 56.400 -0.040 0.000 0.793 62 E CB 1.592 31.287 29.700 -0.008 0.000 1.225 62 E HN 0.777 nan 8.360 nan 0.000 0.420 63 A N 2.053 124.794 122.820 -0.132 0.000 2.515 63 A HA 0.786 5.106 4.320 0.000 0.000 0.298 63 A C -0.837 176.745 177.584 -0.004 0.000 1.059 63 A CA -0.755 51.131 52.037 -0.251 0.000 0.698 63 A CB 2.252 20.794 19.000 -0.763 0.000 1.289 63 A HN 0.506 nan 8.150 nan 0.000 0.404 64 T N 1.217 115.849 114.554 0.129 0.000 2.823 64 T HA 0.373 4.723 4.350 0.000 0.000 0.279 64 T C -0.745 174.299 174.700 0.574 0.000 0.998 64 T CA 0.054 62.353 62.100 0.332 0.000 0.994 64 T CB 0.637 69.640 68.868 0.224 0.000 0.960 64 T HN 0.465 nan 8.240 nan 0.000 0.448 65 Y N 3.157 123.679 120.300 0.370 0.000 2.632 65 Y HA 0.203 4.753 4.550 0.000 0.000 0.336 65 Y C 0.151 176.139 175.900 0.148 0.000 1.237 65 Y CA -0.926 57.298 58.100 0.208 0.000 1.595 65 Y CB -0.001 38.452 38.460 -0.012 0.000 1.508 65 Y HN 0.572 nan 8.280 nan 0.000 0.480 66 D N 3.953 124.620 120.400 0.445 0.000 2.380 66 D HA 0.060 4.700 4.640 0.000 0.000 0.230 66 D C 0.924 177.380 176.300 0.259 0.000 1.154 66 D CA -0.178 53.980 54.000 0.263 0.000 0.859 66 D CB 1.233 42.131 40.800 0.163 0.000 1.045 66 D HN 0.393 nan 8.370 nan 0.000 0.495 67 K N 2.739 123.257 120.400 0.196 0.000 2.103 67 K HA 0.047 4.367 4.320 0.000 0.000 0.204 67 K C 1.910 178.551 176.600 0.068 0.000 1.052 67 K CA 1.450 57.835 56.287 0.164 0.000 0.945 67 K CB -0.494 32.042 32.500 0.060 0.000 0.722 67 K HN 0.461 nan 8.250 nan 0.000 0.443 68 G N -1.030 107.800 108.800 0.050 0.000 2.432 68 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 68 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 68 G C 1.098 176.004 174.900 0.009 0.000 1.135 68 G CA 1.400 46.516 45.100 0.027 0.000 0.767 68 G HN 0.436 nan 8.290 nan 0.000 0.550 69 T N 0.581 115.140 114.554 0.009 0.000 3.044 69 T HA 0.164 4.514 4.350 0.000 0.000 0.260 69 T C 1.323 175.944 174.700 -0.131 0.000 1.019 69 T CA 0.869 62.959 62.100 -0.016 0.000 0.921 69 T CB -0.009 68.885 68.868 0.042 0.000 1.053 69 T HN 0.738 nan 8.240 nan 0.000 0.533 70 T N 1.385 115.811 114.554 -0.212 0.000 3.708 70 T HA -0.205 4.145 4.350 0.000 0.000 0.375 70 T C 0.049 174.333 174.700 -0.693 0.000 0.763 70 T CA 0.489 62.154 62.100 -0.725 0.000 1.915 70 T CB -2.587 65.798 68.868 -0.806 0.000 1.783 70 T HN 0.647 nan 8.240 nan 0.000 0.734 71 S N -0.152 115.392 115.700 -0.259 0.000 2.634 71 S HA 0.797 5.267 4.470 0.000 0.000 0.296 71 S C -0.695 173.891 174.600 -0.023 0.000 1.104 71 S CA -1.111 56.945 58.200 -0.240 0.000 0.920 71 S CB 2.226 65.151 63.200 -0.458 0.000 1.111 71 S HN 0.775 nan 8.310 nan 0.000 0.493 72 F N 1.491 121.263 119.950 -0.296 0.000 2.514 72 F HA 0.268 4.795 4.527 0.000 0.000 0.374 72 F C -0.245 175.668 175.800 0.187 0.000 1.532 72 F CA -0.744 57.224 58.000 -0.054 0.000 1.082 72 F CB 0.313 39.276 39.000 -0.061 0.000 1.610 72 F HN 0.702 nan 8.300 nan 0.000 0.531 73 H N 1.843 121.000 119.070 0.145 0.000 2.897 73 H HA 0.113 4.669 4.556 0.000 0.000 0.347 73 H C -0.274 174.891 175.328 -0.272 0.000 1.068 73 H CA 0.077 56.068 56.048 -0.095 0.000 1.426 73 H CB 1.431 31.036 29.762 -0.260 0.000 1.410 73 H HN 0.349 nan 8.280 nan 0.000 0.597 74 L N 2.982 123.958 121.223 -0.411 0.000 2.292 74 L HA 0.241 4.581 4.340 0.000 0.000 0.284 74 L C -0.212 176.343 176.870 -0.525 0.000 1.065 74 L CA -0.020 54.364 54.840 -0.761 0.000 0.806 74 L CB 0.800 41.927 42.059 -1.554 0.000 1.175 74 L HN 0.578 nan 8.230 nan 0.000 0.431 75 Q N 3.575 123.155 119.800 -0.366 0.000 2.375 75 Q HA 0.606 4.946 4.340 0.000 0.000 0.271 75 Q C -1.385 174.326 176.000 -0.482 0.000 1.074 75 Q CA -1.040 54.549 55.803 -0.357 0.000 0.808 75 Q CB 2.598 31.274 28.738 -0.102 0.000 1.327 75 Q HN 0.447 nan 8.270 nan 0.000 0.441 76 K N -0.073 119.876 120.400 -0.751 0.000 2.525 76 K HA 0.318 4.638 4.320 0.000 0.000 0.254 76 K C -0.076 176.065 176.600 -0.764 0.000 0.934 76 K CA -0.214 55.607 56.287 -0.776 0.000 0.802 76 K CB 1.382 33.287 32.500 -0.991 0.000 1.295 76 K HN 0.644 nan 8.250 nan 0.000 0.433 77 T N -1.294 113.018 114.554 -0.402 0.000 2.904 77 T HA 0.026 4.376 4.350 0.000 0.000 0.243 77 T C 0.761 175.408 174.700 -0.090 0.000 1.024 77 T CA 0.727 62.771 62.100 -0.093 0.000 1.158 77 T CB -0.287 68.616 68.868 0.059 0.000 0.867 77 T HN 0.489 nan 8.240 nan 0.000 0.429 78 S N 2.207 117.820 115.700 -0.144 0.000 2.891 78 S HA 0.502 4.972 4.470 0.000 0.000 0.186 78 S C -0.184 174.318 174.600 -0.163 0.000 1.401 78 S CA -0.826 57.308 58.200 -0.110 0.000 1.035 78 S CB 0.161 63.317 63.200 -0.074 0.000 1.293 78 S HN 0.399 nan 8.310 nan 0.000 0.493 79 V N 3.049 122.851 119.914 -0.187 0.000 2.434 79 V HA 0.160 4.280 4.120 0.000 0.000 0.281 79 V C 0.244 176.288 176.094 -0.083 0.000 1.005 79 V CA 0.423 62.612 62.300 -0.185 0.000 1.089 79 V CB 0.302 32.019 31.823 -0.177 0.000 0.978 79 V HN 0.859 nan 8.190 nan 0.000 0.474 80 Q N 3.848 123.616 119.800 -0.052 0.000 2.318 80 Q HA 0.216 4.556 4.340 0.000 0.000 0.222 80 Q C 1.385 177.398 176.000 0.023 0.000 1.003 80 Q CA 0.717 56.514 55.803 -0.010 0.000 0.936 80 Q CB 0.877 29.618 28.738 0.005 0.000 1.204 80 Q HN 0.886 nan 8.270 nan 0.000 0.524 81 E N 0.665 120.876 120.200 0.018 0.000 2.274 81 E HA -0.141 4.209 4.350 0.000 0.000 0.194 81 E C 1.066 177.702 176.600 0.060 0.000 0.996 81 E CA 0.912 57.329 56.400 0.029 0.000 0.840 81 E CB -0.211 29.491 29.700 0.003 0.000 0.772 81 E HN 0.658 nan 8.360 nan 0.000 0.491 82 I N 2.235 122.842 120.570 0.062 0.000 2.361 82 I HA -0.198 3.972 4.170 0.000 0.000 0.251 82 I C 1.200 177.433 176.117 0.192 0.000 1.133 82 I CA 1.054 62.400 61.300 0.076 0.000 1.413 82 I CB -0.340 37.688 38.000 0.047 0.000 1.073 82 I HN 0.005 nan 8.210 nan 0.000 0.424 83 D N 1.268 121.815 120.400 0.245 0.000 2.379 83 D HA -0.012 4.628 4.640 0.000 0.000 0.243 83 D C 0.490 177.029 176.300 0.398 0.000 1.088 83 D CA 0.447 54.697 54.000 0.417 0.000 0.925 83 D CB -0.120 40.928 40.800 0.413 0.000 0.888 83 D HN 0.171 nan 8.370 nan 0.000 0.529 84 S N 0.434 116.298 115.700 0.274 0.000 2.481 84 S HA 0.513 4.983 4.470 0.000 0.000 0.276 84 S C 0.377 175.100 174.600 0.203 0.000 1.247 84 S CA -0.386 57.940 58.200 0.211 0.000 1.053 84 S CB 1.287 64.565 63.200 0.131 0.000 0.925 84 S HN 0.384 nan 8.310 nan 0.000 0.491 85 A N 3.149 126.021 122.820 0.086 0.000 2.428 85 A HA 0.619 4.939 4.320 0.000 0.000 0.304 85 A C -1.558 175.851 177.584 -0.292 0.000 1.085 85 A CA -0.762 51.174 52.037 -0.168 0.000 0.605 85 A CB 0.457 19.130 19.000 -0.545 0.000 1.393 85 A HN 0.541 nan 8.150 nan 0.000 0.541 86 V N 0.566 120.212 119.914 -0.448 0.000 2.394 86 V HA 0.527 4.647 4.120 0.000 0.000 0.282 86 V C -1.246 174.454 176.094 -0.658 0.000 1.031 86 V CA -0.231 61.812 62.300 -0.428 0.000 0.881 86 V CB 0.618 32.198 31.823 -0.405 0.000 0.982 86 V HN 0.630 nan 8.190 nan 0.000 0.451 87 Y N 3.817 123.975 120.300 -0.237 0.000 2.331 87 Y HA 0.572 5.122 4.550 0.000 0.000 0.338 87 Y C -0.327 175.641 175.900 0.112 0.000 0.976 87 Y CA -0.519 57.570 58.100 -0.019 0.000 1.137 87 Y CB 1.317 39.774 38.460 -0.005 0.000 1.172 87 Y HN 0.546 nan 8.280 nan 0.000 0.478 88 Y N 1.934 122.537 120.300 0.506 0.000 2.352 88 Y HA 0.443 4.993 4.550 0.000 0.000 0.339 88 Y C -0.086 175.918 175.900 0.173 0.000 0.992 88 Y CA -0.843 57.488 58.100 0.384 0.000 1.100 88 Y CB 1.471 40.164 38.460 0.389 0.000 1.192 88 Y HN 0.581 nan 8.280 nan 0.000 0.458 89 c N 3.835 122.389 118.600 -0.076 0.000 2.319 89 c HA 0.928 5.498 4.570 0.000 0.000 0.335 89 c C -0.218 173.720 174.090 -0.252 0.000 1.274 89 c CA -0.211 55.701 56.329 -0.695 0.000 1.806 89 c CB -1.147 40.835 42.510 -0.881 0.000 2.329 89 c HN 0.876 nan 8.230 nan 0.000 0.524 90 A N 4.008 126.669 122.820 -0.265 0.000 2.539 90 A HA 0.963 5.283 4.320 0.000 0.000 0.296 90 A C -0.985 176.563 177.584 -0.059 0.000 1.073 90 A CA -0.067 51.763 52.037 -0.345 0.000 0.700 90 A CB 1.424 19.829 19.000 -0.992 0.000 1.296 90 A HN 1.920 nan 8.150 nan 0.000 0.405 91 A N 1.040 123.786 122.820 -0.124 0.000 2.449 91 A HA 0.804 5.124 4.320 0.000 0.000 0.302 91 A C -1.092 176.471 177.584 -0.035 0.000 1.048 91 A CA -0.580 51.407 52.037 -0.084 0.000 0.708 91 A CB 1.446 20.292 19.000 -0.256 0.000 1.274 91 A HN 1.179 nan 8.150 nan 0.000 0.410 92 N N 0.306 119.038 118.700 0.053 0.000 2.558 92 N HA 0.318 5.058 4.740 0.000 0.000 0.285 92 N C -0.235 175.241 175.510 -0.057 0.000 1.112 92 N CA 0.232 53.280 53.050 -0.003 0.000 0.857 92 N CB 1.679 40.236 38.487 0.116 0.000 1.376 92 N HN 0.559 nan 8.380 nan 0.000 0.526 93 S N 0.811 116.440 115.700 -0.118 0.000 2.601 93 S HA 0.550 5.020 4.470 0.000 0.000 0.244 93 S C 0.610 175.160 174.600 -0.083 0.000 1.001 93 S CA -0.129 58.019 58.200 -0.088 0.000 0.984 93 S CB 0.127 63.266 63.200 -0.101 0.000 0.842 93 S HN 0.565 nan 8.310 nan 0.000 0.474 98 Y N 1.121 121.409 120.300 -0.020 0.000 2.512 98 Y HA 0.819 5.369 4.550 0.000 0.000 0.348 98 Y C -0.745 175.112 175.900 -0.072 0.000 0.990 98 Y CA -1.486 56.589 58.100 -0.042 0.000 1.033 98 Y CB 1.351 39.790 38.460 -0.036 0.000 1.259 98 Y HN 0.016 nan 8.280 nan 0.000 0.461 99 Q N 3.889 123.740 119.800 0.086 0.000 2.296 99 Q HA 0.365 4.705 4.340 0.000 0.000 0.262 99 Q C -0.666 175.300 176.000 -0.056 0.000 0.981 99 Q CA -0.411 55.308 55.803 -0.139 0.000 0.905 99 Q CB 1.225 29.675 28.738 -0.481 0.000 1.186 99 Q HN 0.613 nan 8.270 nan 0.000 0.399 100 R N 1.883 122.310 120.500 -0.122 0.000 2.486 100 R HA 0.463 4.803 4.340 0.000 0.000 0.286 100 R C -0.751 175.392 176.300 -0.262 0.000 0.999 100 R CA -0.338 55.752 56.100 -0.016 0.000 0.993 100 R CB 0.850 31.169 30.300 0.033 0.000 1.084 100 R HN 0.430 nan 8.270 nan 0.000 0.487 101 F N -0.818 119.093 119.950 -0.065 0.000 2.541 101 F HA 0.488 5.015 4.527 0.000 0.000 0.331 101 F C 1.210 177.001 175.800 -0.016 0.000 1.057 101 F CA -0.366 57.585 58.000 -0.081 0.000 0.975 101 F CB 1.393 40.261 39.000 -0.221 0.000 1.246 101 F HN 0.530 nan 8.300 nan 0.000 0.484 102 G N -0.239 108.701 108.800 0.233 0.000 2.532 102 G HA2 0.392 4.352 3.960 0.000 0.000 0.291 102 G HA3 0.392 4.352 3.960 0.000 0.000 0.291 102 G C 0.502 175.562 174.900 0.266 0.000 1.349 102 G CA -0.251 44.962 45.100 0.188 0.000 1.038 102 G HN 0.603 nan 8.290 nan 0.000 0.518 103 T N -0.458 114.223 114.554 0.211 0.000 2.674 103 T HA 0.343 4.693 4.350 0.000 0.000 0.265 103 T C 1.172 176.059 174.700 0.311 0.000 1.039 103 T CA 1.398 63.623 62.100 0.209 0.000 1.150 103 T CB -0.612 68.337 68.868 0.135 0.000 0.864 103 T HN 1.946 nan 8.240 nan 0.000 0.427 104 G N -0.318 108.617 108.800 0.224 0.000 2.402 104 G HA2 0.327 4.287 3.960 0.000 0.000 0.666 104 G HA3 0.327 4.287 3.960 0.000 0.000 0.666 104 G C -1.030 173.862 174.900 -0.015 0.000 1.402 104 G CA -0.769 44.324 45.100 -0.011 0.000 0.920 104 G HN 0.290 nan 8.290 nan 0.000 0.651 105 T N 1.290 115.807 114.554 -0.061 0.000 2.937 105 T HA 0.510 4.860 4.350 0.000 0.000 0.297 105 T C -0.199 174.508 174.700 0.012 0.000 0.991 105 T CA -0.683 61.437 62.100 0.033 0.000 0.990 105 T CB 1.820 70.765 68.868 0.129 0.000 0.991 105 T HN 0.653 nan 8.240 nan 0.000 0.440 106 K N 3.211 123.616 120.400 0.008 0.000 2.227 106 K HA 0.521 4.841 4.320 0.000 0.000 0.280 106 K C -1.004 175.637 176.600 0.067 0.000 1.041 106 K CA -0.761 55.533 56.287 0.012 0.000 0.905 106 K CB 0.696 33.196 32.500 0.000 0.000 1.068 106 K HN 0.396 nan 8.250 nan 0.000 0.470 107 L N 4.064 125.354 121.223 0.113 0.000 2.287 107 L HA 0.311 4.652 4.340 0.000 0.000 0.287 107 L C -1.179 175.755 176.870 0.106 0.000 1.022 107 L CA -0.182 54.739 54.840 0.134 0.000 0.814 107 L CB 1.565 43.773 42.059 0.247 0.000 1.217 107 L HN 0.545 nan 8.230 nan 0.000 0.420 108 Q N 3.745 123.590 119.800 0.076 0.000 2.381 108 Q HA 0.487 4.827 4.340 0.000 0.000 0.263 108 Q C -1.610 174.422 176.000 0.053 0.000 1.030 108 Q CA -0.314 55.527 55.803 0.063 0.000 0.772 108 Q CB 1.587 30.355 28.738 0.051 0.000 1.232 108 Q HN 0.516 nan 8.270 nan 0.000 0.476 109 V N 5.377 125.324 119.914 0.056 0.000 2.288 109 V HA 0.325 4.445 4.120 0.000 0.000 0.266 109 V C -0.130 175.976 176.094 0.020 0.000 1.048 109 V CA -0.796 61.526 62.300 0.036 0.000 0.842 109 V CB 0.811 32.660 31.823 0.043 0.000 1.064 109 V HN 0.612 nan 8.190 nan 0.000 0.472 110 V N 4.802 124.722 119.914 0.010 0.000 2.465 110 V HA 0.633 4.753 4.120 0.000 0.000 0.279 110 V C -1.936 174.145 176.094 -0.022 0.000 1.045 110 V CA -1.948 60.347 62.300 -0.007 0.000 0.938 110 V CB 1.156 32.979 31.823 -0.001 0.000 0.986 110 V HN 0.604 nan 8.190 nan 0.000 0.467 111 P HA 0.281 nan 4.420 nan 0.000 0.276 111 P C -0.819 176.440 177.300 -0.068 0.000 1.244 111 P CA -0.480 62.587 63.100 -0.055 0.000 0.801 111 P CB 0.857 32.514 31.700 -0.073 0.000 1.006 112 N N 1.358 120.022 118.700 -0.061 0.000 2.455 112 N HA 0.214 4.954 4.740 0.000 0.000 0.280 112 N C -0.013 175.445 175.510 -0.086 0.000 1.055 112 N CA -0.477 52.537 53.050 -0.059 0.000 0.961 112 N CB 0.664 39.130 38.487 -0.035 0.000 1.121 112 N HN 0.315 nan 8.380 nan 0.000 0.476 113 I N 2.630 123.142 120.570 -0.097 0.000 2.494 113 I HA -0.057 4.113 4.170 0.000 0.000 0.289 113 I C 1.919 177.996 176.117 -0.066 0.000 1.106 113 I CA 0.484 61.711 61.300 -0.122 0.000 1.369 113 I CB 0.583 38.505 38.000 -0.130 0.000 1.410 113 I HN 0.595 nan 8.210 nan 0.000 0.523 114 Q N 6.705 126.469 119.800 -0.060 0.000 2.077 114 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 114 Q C -0.208 175.796 176.000 0.007 0.000 0.989 114 Q CA 1.779 57.573 55.803 -0.016 0.000 0.853 114 Q CB 0.258 28.998 28.738 0.003 0.000 0.907 114 Q HN 0.846 nan 8.270 nan 0.000 0.418 115 N N 0.045 118.757 118.700 0.020 0.000 2.549 115 N HA 0.385 5.125 4.740 0.000 0.000 0.281 115 N C -2.822 172.714 175.510 0.044 0.000 1.084 115 N CA -1.511 51.563 53.050 0.041 0.000 0.862 115 N CB 1.607 40.133 38.487 0.065 0.000 1.333 115 N HN -0.087 nan 8.380 nan 0.000 0.523 116 P HA 0.115 nan 4.420 nan 0.000 0.273 116 P C -0.458 176.885 177.300 0.071 0.000 1.252 116 P CA 0.294 63.422 63.100 0.046 0.000 0.809 116 P CB 0.385 32.122 31.700 0.062 0.000 1.017 117 D N -2.263 118.192 120.400 0.091 0.000 4.570 117 D HA 0.061 4.701 4.640 0.000 0.000 0.218 117 D C -2.726 173.664 176.300 0.150 0.000 1.436 117 D CA -0.665 53.403 54.000 0.113 0.000 0.881 117 D CB -0.632 40.237 40.800 0.116 0.000 1.344 117 D HN 0.086 nan 8.370 nan 0.000 0.934 118 P HA 0.354 nan 4.420 nan 0.000 0.260 118 P C -0.589 176.820 177.300 0.181 0.000 1.185 118 P CA 0.245 63.498 63.100 0.255 0.000 0.763 118 P CB 1.004 32.861 31.700 0.263 0.000 0.776 119 A N 3.452 126.344 122.820 0.121 0.000 2.587 119 A HA 0.649 4.969 4.320 0.000 0.000 0.293 119 A C -1.225 176.125 177.584 -0.390 0.000 1.087 119 A CA -0.596 51.338 52.037 -0.173 0.000 0.692 119 A CB 1.834 20.716 19.000 -0.196 0.000 1.291 119 A HN 0.256 nan 8.150 nan 0.000 0.407 120 V N 2.415 121.879 119.914 -0.751 0.000 2.439 120 V HA 0.365 4.485 4.120 0.000 0.000 0.277 120 V C -1.185 174.609 176.094 -0.500 0.000 1.008 120 V CA -0.323 61.651 62.300 -0.545 0.000 0.846 120 V CB -0.036 31.388 31.823 -0.666 0.000 1.031 120 V HN 0.804 nan 8.190 nan 0.000 0.441 121 Y N 1.576 121.903 120.300 0.044 0.000 2.564 121 Y HA 0.682 5.232 4.550 0.000 0.000 0.347 121 Y C 0.583 176.528 175.900 0.076 0.000 1.284 121 Y CA -0.850 57.281 58.100 0.053 0.000 1.449 121 Y CB 0.634 39.153 38.460 0.098 0.000 1.606 121 Y HN 0.524 nan 8.280 nan 0.000 0.594 122 Q N 0.018 119.981 119.800 0.272 0.000 2.456 122 Q HA 0.712 5.052 4.340 0.000 0.000 0.283 122 Q C -2.332 173.766 176.000 0.164 0.000 1.084 122 Q CA -0.848 55.068 55.803 0.189 0.000 0.801 122 Q CB 2.026 30.845 28.738 0.135 0.000 1.434 122 Q HN 0.602 nan 8.270 nan 0.000 0.419 123 L N 1.412 122.721 121.223 0.144 0.000 2.455 123 L HA 0.579 4.919 4.340 0.000 0.000 0.264 123 L C -1.065 175.857 176.870 0.086 0.000 0.968 123 L CA -0.352 54.553 54.840 0.107 0.000 0.827 123 L CB 2.285 44.409 42.059 0.109 0.000 1.317 123 L HN 0.553 nan 8.230 nan 0.000 0.407 124 R N 1.346 121.883 120.500 0.062 0.000 2.387 124 R HA 0.446 4.787 4.340 0.000 0.000 0.314 124 R C -0.941 175.377 176.300 0.030 0.000 0.958 124 R CA -0.970 55.158 56.100 0.047 0.000 0.846 124 R CB 1.382 31.707 30.300 0.042 0.000 1.147 124 R HN 0.701 nan 8.270 nan 0.000 0.447 125 D N 1.187 121.598 120.400 0.018 0.000 2.361 125 D HA -0.022 4.618 4.640 0.000 0.000 0.239 125 D C 0.112 176.414 176.300 0.004 0.000 1.200 125 D CA -0.274 53.728 54.000 0.004 0.000 0.915 125 D CB 0.784 41.576 40.800 -0.014 0.000 1.170 125 D HN 0.226 nan 8.370 nan 0.000 0.444 126 S N -0.576 115.123 115.700 -0.001 0.000 2.562 126 S HA -0.072 4.398 4.470 0.000 0.000 0.221 126 S C 1.438 176.036 174.600 -0.004 0.000 0.975 126 S CA 0.185 58.385 58.200 -0.001 0.000 0.918 126 S CB -0.105 63.094 63.200 -0.002 0.000 0.772 126 S HN 0.575 nan 8.310 nan 0.000 0.531 127 K N 1.527 121.922 120.400 -0.008 0.000 1.979 127 K HA 0.017 4.337 4.320 0.000 0.000 0.213 127 K C 1.316 177.913 176.600 -0.005 0.000 1.036 127 K CA 1.289 57.570 56.287 -0.011 0.000 0.954 127 K CB -0.090 32.398 32.500 -0.019 0.000 0.743 127 K HN 0.222 nan 8.250 nan 0.000 0.443 128 S N -1.398 114.300 115.700 -0.004 0.000 4.213 128 S HA 0.167 4.637 4.470 0.000 0.000 0.205 128 S C 0.904 175.508 174.600 0.008 0.000 1.008 128 S CA -0.140 58.061 58.200 0.002 0.000 1.742 128 S CB 1.006 64.207 63.200 0.002 0.000 0.754 128 S HN 0.460 nan 8.310 nan 0.000 0.715 129 S N -0.605 115.103 115.700 0.013 0.000 1.972 129 S HA 0.046 4.516 4.470 0.000 0.000 0.236 129 S C -0.167 174.450 174.600 0.028 0.000 0.881 129 S CA 0.429 58.641 58.200 0.020 0.000 1.563 129 S CB -0.897 62.314 63.200 0.019 0.000 1.099 129 S HN 0.448 nan 8.310 nan 0.000 0.505 130 D N 1.417 121.832 120.400 0.025 0.000 2.277 130 D HA 0.129 4.769 4.640 0.000 0.000 0.208 130 D C 0.766 177.091 176.300 0.041 0.000 0.962 130 D CA 0.618 54.638 54.000 0.033 0.000 0.865 130 D CB 0.060 40.876 40.800 0.027 0.000 0.939 130 D HN 0.096 nan 8.370 nan 0.000 0.510 131 K N 1.105 121.524 120.400 0.032 0.000 2.262 131 K HA 0.345 4.665 4.320 0.000 0.000 0.282 131 K C -0.418 176.210 176.600 0.046 0.000 1.066 131 K CA -0.422 55.884 56.287 0.032 0.000 0.901 131 K CB 0.641 33.142 32.500 0.001 0.000 1.089 131 K HN 0.112 nan 8.250 nan 0.000 0.476 132 S N 1.451 117.200 115.700 0.083 0.000 2.823 132 S HA 0.812 5.283 4.470 0.000 0.000 0.316 132 S C -0.797 173.895 174.600 0.154 0.000 1.116 132 S CA -0.831 57.435 58.200 0.110 0.000 0.911 132 S CB 1.528 64.804 63.200 0.128 0.000 1.276 132 S HN 0.200 nan 8.310 nan 0.000 0.565 133 V N -0.011 120.016 119.914 0.189 0.000 2.924 133 V HA 0.375 4.495 4.120 0.000 0.000 0.300 133 V C -1.111 175.149 176.094 0.277 0.000 1.227 133 V CA -0.802 61.654 62.300 0.260 0.000 0.954 133 V CB 1.618 33.568 31.823 0.211 0.000 1.055 133 V HN 1.229 nan 8.190 nan 0.000 0.429 134 c N 5.254 124.058 118.600 0.341 0.000 2.330 134 c HA 0.666 5.236 4.570 0.000 0.000 0.344 134 c C 0.039 174.356 174.090 0.379 0.000 1.273 134 c CA -0.554 55.963 56.329 0.314 0.000 1.879 134 c CB 0.664 43.345 42.510 0.284 0.000 2.376 134 c HN 0.686 nan 8.230 nan 0.000 0.534 135 L N 4.942 126.374 121.223 0.348 0.000 2.313 135 L HA 0.465 4.805 4.340 0.000 0.000 0.273 135 L C -0.574 176.508 176.870 0.355 0.000 1.028 135 L CA -0.200 54.858 54.840 0.363 0.000 0.871 135 L CB -0.021 42.232 42.059 0.324 0.000 1.242 135 L HN 0.638 nan 8.230 nan 0.000 0.434 136 F N 4.811 124.855 119.950 0.157 0.000 2.464 136 F HA 0.500 5.027 4.527 0.000 0.000 0.353 136 F C 0.196 176.087 175.800 0.151 0.000 1.191 136 F CA -0.028 57.921 58.000 -0.084 0.000 1.147 136 F CB 0.040 38.602 39.000 -0.729 0.000 1.294 136 F HN 0.567 nan 8.300 nan 0.000 0.583 137 T N 2.792 117.417 114.554 0.119 0.000 2.883 137 T HA 0.398 4.748 4.350 0.000 0.000 0.284 137 T C 0.020 174.687 174.700 -0.055 0.000 1.041 137 T CA 0.213 62.304 62.100 -0.014 0.000 1.007 137 T CB 1.188 70.109 68.868 0.089 0.000 1.220 137 T HN 0.558 nan 8.240 nan 0.000 0.552 138 D N -1.039 119.222 120.400 -0.232 0.000 2.880 138 D HA -0.163 4.477 4.640 0.000 0.000 0.198 138 D C -0.069 176.099 176.300 -0.219 0.000 1.059 138 D CA 1.626 55.521 54.000 -0.175 0.000 1.019 138 D CB -1.897 38.941 40.800 0.064 0.000 1.112 138 D HN 0.565 nan 8.370 nan 0.000 0.424 139 F N 1.621 121.444 119.950 -0.212 0.000 2.602 139 F HA 0.216 4.743 4.527 0.000 0.000 0.367 139 F C 1.103 176.835 175.800 -0.113 0.000 1.126 139 F CA -0.969 56.941 58.000 -0.151 0.000 1.321 139 F CB 0.343 39.160 39.000 -0.305 0.000 1.094 139 F HN -0.048 nan 8.300 nan 0.000 0.594 140 D N 1.388 121.853 120.400 0.108 0.000 2.400 140 D HA -0.055 4.586 4.640 0.000 0.000 0.238 140 D C -0.438 175.904 176.300 0.071 0.000 1.157 140 D CA -0.349 53.670 54.000 0.032 0.000 0.889 140 D CB 0.984 41.821 40.800 0.062 0.000 1.199 140 D HN 0.559 nan 8.370 nan 0.000 0.436 141 S N 1.546 117.243 115.700 -0.006 0.000 3.517 141 S HA 0.048 4.518 4.470 0.000 0.000 0.284 141 S C 0.403 175.036 174.600 0.054 0.000 1.260 141 S CA -0.183 58.028 58.200 0.019 0.000 0.975 141 S CB -0.086 63.092 63.200 -0.037 0.000 1.540 141 S HN 0.421 nan 8.310 nan 0.000 0.506 142 Q N -0.016 119.844 119.800 0.099 0.000 1.246 142 Q HA -0.024 4.316 4.340 0.000 0.000 0.129 142 Q C 0.200 176.249 176.000 0.083 0.000 0.630 142 Q CA 0.388 56.236 55.803 0.075 0.000 0.603 142 Q CB -0.256 28.515 28.738 0.056 0.000 1.069 142 Q HN 0.709 nan 8.270 nan 0.000 0.324 143 T N 0.370 114.994 114.554 0.117 0.000 2.899 143 T HA 0.503 4.853 4.350 0.000 0.000 0.295 143 T C 0.322 175.040 174.700 0.030 0.000 1.033 143 T CA -0.372 61.772 62.100 0.074 0.000 1.084 143 T CB 0.938 69.857 68.868 0.085 0.000 0.979 143 T HN -0.060 nan 8.240 nan 0.000 0.532 144 N N 1.592 120.295 118.700 0.005 0.000 2.444 144 N HA 0.321 5.061 4.740 0.000 0.000 0.262 144 N C -0.968 174.530 175.510 -0.020 0.000 0.974 144 N CA -0.481 52.570 53.050 0.001 0.000 0.933 144 N CB 1.821 40.320 38.487 0.019 0.000 1.137 144 N HN 0.460 nan 8.380 nan 0.000 0.498 145 V N 2.241 122.133 119.914 -0.036 0.000 2.356 145 V HA 0.114 4.234 4.120 0.000 0.000 0.258 145 V C 0.840 176.973 176.094 0.064 0.000 1.065 145 V CA -0.267 62.033 62.300 -0.001 0.000 0.935 145 V CB 0.030 31.828 31.823 -0.041 0.000 1.061 145 V HN 0.536 nan 8.190 nan 0.000 0.484 146 S N 4.016 119.763 115.700 0.079 0.000 2.608 146 S HA 0.287 4.757 4.470 0.000 0.000 0.261 146 S C 0.499 175.147 174.600 0.079 0.000 1.314 146 S CA -0.655 57.585 58.200 0.066 0.000 0.992 146 S CB 0.926 64.156 63.200 0.050 0.000 0.935 146 S HN 0.731 nan 8.310 nan 0.000 0.564 147 Q N 0.792 120.618 119.800 0.042 0.000 2.665 147 Q HA 0.289 4.629 4.340 0.000 0.000 0.189 147 Q C 0.147 176.140 176.000 -0.011 0.000 1.118 147 Q CA -0.090 55.724 55.803 0.018 0.000 0.849 147 Q CB -0.259 28.484 28.738 0.008 0.000 3.715 147 Q HN 0.590 nan 8.270 nan 0.000 0.439 148 S N 0.595 116.271 115.700 -0.039 0.000 2.498 148 S HA 0.142 4.612 4.470 0.000 0.000 0.324 148 S C 0.599 175.170 174.600 -0.047 0.000 1.071 148 S CA -0.493 57.665 58.200 -0.069 0.000 1.113 148 S CB 0.496 63.618 63.200 -0.131 0.000 0.976 148 S HN 0.383 nan 8.310 nan 0.000 0.462 149 K N 3.557 123.935 120.400 -0.035 0.000 2.362 149 K HA -0.086 4.235 4.320 0.000 0.000 0.200 149 K C 0.762 177.342 176.600 -0.033 0.000 1.046 149 K CA 1.180 57.452 56.287 -0.025 0.000 0.952 149 K CB -0.153 32.337 32.500 -0.017 0.000 0.753 149 K HN 0.804 nan 8.250 nan 0.000 0.466 150 D N -1.275 119.094 120.400 -0.051 0.000 1.971 150 D HA -0.029 4.612 4.640 0.000 0.000 0.300 150 D C 1.104 177.364 176.300 -0.066 0.000 1.091 150 D CA 1.753 55.717 54.000 -0.059 0.000 0.835 150 D CB 0.331 41.085 40.800 -0.076 0.000 1.002 150 D HN 0.025 nan 8.370 nan 0.000 0.343 151 S N -2.393 113.242 115.700 -0.108 0.000 1.687 151 S HA -0.057 4.413 4.470 0.000 0.000 0.152 151 S C 0.446 174.926 174.600 -0.201 0.000 0.619 151 S CA 0.358 58.499 58.200 -0.098 0.000 1.520 151 S CB -0.939 62.232 63.200 -0.049 0.000 0.855 151 S HN 0.367 nan 8.310 nan 0.000 0.296 152 D N 1.666 121.916 120.400 -0.249 0.000 2.363 152 D HA 0.144 4.784 4.640 0.000 0.000 0.220 152 D C 0.213 176.078 176.300 -0.724 0.000 0.994 152 D CA 0.676 54.451 54.000 -0.375 0.000 0.890 152 D CB 0.421 41.092 40.800 -0.216 0.000 0.906 152 D HN 0.303 nan 8.370 nan 0.000 0.530 153 V N 1.196 120.714 119.914 -0.660 0.000 2.612 153 V HA 0.257 4.377 4.120 0.000 0.000 0.301 153 V C -0.723 174.869 176.094 -0.837 0.000 1.046 153 V CA -0.697 61.143 62.300 -0.766 0.000 0.946 153 V CB 1.356 32.936 31.823 -0.405 0.000 1.003 153 V HN -0.083 nan 8.190 nan 0.000 0.459 154 Y N 3.587 123.519 120.300 -0.614 0.000 2.376 154 Y HA 0.746 5.296 4.550 0.000 0.000 0.340 154 Y C -0.118 175.329 175.900 -0.754 0.000 0.965 154 Y CA -1.365 56.287 58.100 -0.745 0.000 1.078 154 Y CB 1.646 39.400 38.460 -1.176 0.000 1.193 154 Y HN 0.405 nan 8.280 nan 0.000 0.452 155 I N 2.703 123.090 120.570 -0.306 0.000 2.534 155 I HA 0.346 4.516 4.170 0.000 0.000 0.288 155 I C -0.261 175.810 176.117 -0.076 0.000 1.077 155 I CA -0.929 60.265 61.300 -0.178 0.000 1.051 155 I CB 2.437 40.398 38.000 -0.064 0.000 1.234 155 I HN 0.639 nan 8.210 nan 0.000 0.425 156 T N 0.768 115.320 114.554 -0.003 0.000 2.913 156 T HA 0.328 4.678 4.350 0.000 0.000 0.287 156 T C -0.035 174.731 174.700 0.110 0.000 1.008 156 T CA -0.778 61.358 62.100 0.059 0.000 1.067 156 T CB 1.252 70.192 68.868 0.119 0.000 0.996 156 T HN 0.376 nan 8.240 nan 0.000 0.513 157 D N 1.595 122.048 120.400 0.090 0.000 2.371 157 D HA 0.156 4.796 4.640 0.000 0.000 0.242 157 D C 0.607 176.977 176.300 0.118 0.000 1.218 157 D CA -0.234 53.822 54.000 0.094 0.000 0.945 157 D CB 0.590 41.432 40.800 0.071 0.000 1.137 157 D HN 0.589 nan 8.370 nan 0.000 0.464 158 K N -0.245 120.231 120.400 0.126 0.000 2.552 158 K HA 0.046 4.366 4.320 0.000 0.000 0.276 158 K C -0.278 176.395 176.600 0.122 0.000 0.960 158 K CA 0.305 56.701 56.287 0.183 0.000 0.961 158 K CB 0.271 32.888 32.500 0.196 0.000 0.902 158 K HN 0.275 nan 8.250 nan 0.000 0.515 159 C N 2.130 121.487 119.300 0.095 0.000 2.716 159 C HA 0.212 4.672 4.460 0.000 0.000 0.366 159 C C -0.872 174.098 174.990 -0.034 0.000 1.073 159 C CA -0.750 58.292 59.018 0.039 0.000 1.260 159 C CB 0.910 28.687 27.740 0.062 0.000 1.755 159 C HN 0.546 nan 8.230 nan 0.000 0.475 160 V N 7.016 126.904 119.914 -0.043 0.000 2.353 160 V HA 0.269 4.389 4.120 0.000 0.000 0.264 160 V C 0.323 176.373 176.094 -0.073 0.000 1.049 160 V CA -0.202 62.044 62.300 -0.091 0.000 0.896 160 V CB 0.941 32.717 31.823 -0.079 0.000 1.025 160 V HN 0.705 nan 8.190 nan 0.000 0.475 161 L N 4.833 126.001 121.223 -0.092 0.000 2.399 161 L HA 0.586 4.926 4.340 0.000 0.000 0.266 161 L C -0.232 176.597 176.870 -0.067 0.000 1.114 161 L CA 0.462 55.269 54.840 -0.054 0.000 0.804 161 L CB 1.592 43.631 42.059 -0.033 0.000 1.146 161 L HN 0.714 nan 8.230 nan 0.000 0.451 162 D N 4.860 125.242 120.400 -0.029 0.000 2.616 162 D HA 0.186 4.826 4.640 0.000 0.000 0.238 162 D C -0.969 175.341 176.300 0.017 0.000 1.354 162 D CA -0.374 53.611 54.000 -0.024 0.000 0.970 162 D CB 1.108 41.887 40.800 -0.034 0.000 1.369 162 D HN 0.497 nan 8.370 nan 0.000 0.585 163 M N 4.284 123.919 119.600 0.059 0.000 2.725 163 M HA 0.220 4.701 4.480 0.000 0.000 0.322 163 M C 1.622 177.957 176.300 0.059 0.000 1.393 163 M CA -0.354 54.992 55.300 0.075 0.000 1.452 163 M CB 1.059 33.739 32.600 0.133 0.000 1.242 163 M HN 0.321 nan 8.290 nan 0.000 0.487 164 R N 1.230 121.749 120.500 0.031 0.000 2.171 164 R HA -0.146 4.194 4.340 0.000 0.000 0.226 164 R C 1.338 177.653 176.300 0.025 0.000 1.113 164 R CA 1.941 58.054 56.100 0.021 0.000 0.887 164 R CB -0.296 30.009 30.300 0.009 0.000 0.830 164 R HN 0.535 nan 8.270 nan 0.000 0.432 165 S N -0.706 115.005 115.700 0.019 0.000 3.844 165 S HA 0.046 4.516 4.470 0.000 0.000 0.193 165 S C 0.460 175.071 174.600 0.018 0.000 1.255 165 S CA 0.241 58.450 58.200 0.015 0.000 1.028 165 S CB -0.174 63.030 63.200 0.008 0.000 1.436 165 S HN 0.436 nan 8.310 nan 0.000 0.442 166 M N 1.114 120.734 119.600 0.033 0.000 1.840 166 M HA 0.184 4.664 4.480 0.000 0.000 0.403 166 M C -0.598 175.747 176.300 0.075 0.000 0.850 166 M CA 0.552 55.875 55.300 0.038 0.000 1.179 166 M CB 0.546 33.171 32.600 0.040 0.000 2.406 166 M HN 0.292 nan 8.290 nan 0.000 0.871 167 D N 1.420 121.870 120.400 0.084 0.000 3.133 167 D HA -0.228 4.412 4.640 0.000 0.000 0.239 167 D C -1.401 175.024 176.300 0.208 0.000 1.136 167 D CA 0.932 54.990 54.000 0.097 0.000 0.898 167 D CB -0.997 39.844 40.800 0.069 0.000 0.959 167 D HN 0.298 nan 8.370 nan 0.000 0.415 168 F N 1.854 121.789 119.950 -0.025 0.000 2.670 168 F HA 0.396 4.923 4.527 0.000 0.000 0.332 168 F C -1.070 174.706 175.800 -0.039 0.000 1.179 168 F CA -0.681 57.300 58.000 -0.031 0.000 1.076 168 F CB 1.079 40.061 39.000 -0.029 0.000 1.322 168 F HN -0.023 nan 8.300 nan 0.000 0.515 169 K N 3.684 123.724 120.400 -0.599 0.000 2.207 169 K HA 0.845 5.166 4.320 0.000 0.000 0.255 169 K C -1.151 175.035 176.600 -0.690 0.000 0.941 169 K CA -0.883 55.129 56.287 -0.459 0.000 0.825 169 K CB 2.160 34.490 32.500 -0.285 0.000 1.119 169 K HN 0.574 nan 8.250 nan 0.000 0.430 170 S N 1.287 116.719 115.700 -0.447 0.000 2.543 170 S HA 0.347 4.817 4.470 0.000 0.000 0.273 170 S C -0.531 173.852 174.600 -0.361 0.000 1.152 170 S CA -1.185 56.762 58.200 -0.423 0.000 0.910 170 S CB 0.968 63.989 63.200 -0.297 0.000 1.105 170 S HN 0.488 nan 8.310 nan 0.000 0.465 171 N N 1.818 120.189 118.700 -0.547 0.000 2.250 171 N HA 0.557 5.297 4.740 0.000 0.000 0.256 171 N C 0.427 175.604 175.510 -0.555 0.000 1.302 171 N CA 0.630 53.264 53.050 -0.692 0.000 0.894 171 N CB 0.316 37.937 38.487 -1.442 0.000 1.067 171 N HN 1.107 nan 8.380 nan 0.000 0.487 172 S N -2.743 112.710 115.700 -0.411 0.000 2.672 172 S HA 0.630 5.100 4.470 0.000 0.000 0.263 172 S C -2.072 172.678 174.600 0.251 0.000 1.075 172 S CA -0.414 57.781 58.200 -0.010 0.000 0.851 172 S CB 0.704 63.916 63.200 0.021 0.000 1.128 172 S HN 0.956 nan 8.310 nan 0.000 0.480 173 A N 0.628 123.582 122.820 0.224 0.000 1.957 173 A HA 0.528 4.849 4.320 0.000 0.000 0.286 173 A C -0.938 176.875 177.584 0.383 0.000 0.993 173 A CA -0.278 51.914 52.037 0.258 0.000 0.961 173 A CB -0.144 18.951 19.000 0.158 0.000 1.207 173 A HN 1.562 nan 8.150 nan 0.000 0.340 174 V N 1.116 121.241 119.914 0.351 0.000 2.732 174 V HA 0.794 4.914 4.120 0.000 0.000 0.297 174 V C 0.807 177.123 176.094 0.370 0.000 1.060 174 V CA 0.595 63.140 62.300 0.409 0.000 1.038 174 V CB 1.519 33.586 31.823 0.405 0.000 1.003 174 V HN 1.854 nan 8.190 nan 0.000 0.481 175 A N 3.715 126.753 122.820 0.362 0.000 2.549 175 A HA 0.932 5.253 4.320 0.000 0.000 0.297 175 A C -1.393 176.328 177.584 0.229 0.000 1.061 175 A CA -0.604 51.478 52.037 0.076 0.000 0.690 175 A CB 1.598 20.486 19.000 -0.186 0.000 1.287 175 A HN 1.364 nan 8.150 nan 0.000 0.402 176 W N 0.076 121.332 121.300 -0.075 0.000 2.874 176 W HA 0.824 5.484 4.660 0.000 0.000 0.403 176 W C -0.855 175.267 176.519 -0.662 0.000 1.144 176 W CA -0.387 56.805 57.345 -0.255 0.000 1.175 176 W CB 0.741 30.179 29.460 -0.036 0.000 1.483 176 W HN 1.434 nan 8.180 nan 0.000 0.591 177 S N -0.186 115.350 115.700 -0.273 0.000 2.583 177 S HA 0.143 4.613 4.470 0.000 0.000 0.294 177 S C -0.131 174.401 174.600 -0.113 0.000 1.121 177 S CA -0.083 57.864 58.200 -0.422 0.000 0.910 177 S CB 0.240 62.842 63.200 -0.996 0.000 1.102 177 S HN 0.873 nan 8.310 nan 0.000 0.451 178 N N 3.579 122.281 118.700 0.003 0.000 2.459 178 N HA -0.048 4.692 4.740 0.000 0.000 0.181 178 N C 0.442 175.948 175.510 -0.007 0.000 1.046 178 N CA 0.366 53.438 53.050 0.037 0.000 0.904 178 N CB -0.089 38.448 38.487 0.083 0.000 0.964 178 N HN 0.569 nan 8.380 nan 0.000 0.444 179 K N 0.822 121.184 120.400 -0.064 0.000 2.436 179 K HA -0.003 4.317 4.320 0.000 0.000 0.282 179 K C 0.927 177.544 176.600 0.029 0.000 1.044 179 K CA -0.009 56.261 56.287 -0.029 0.000 1.028 179 K CB 0.512 32.978 32.500 -0.057 0.000 0.919 179 K HN 0.117 nan 8.250 nan 0.000 0.474 180 S N 3.367 119.090 115.700 0.038 0.000 2.380 180 S HA -0.250 4.220 4.470 0.000 0.000 0.229 180 S C 0.360 175.013 174.600 0.089 0.000 1.050 180 S CA 1.855 60.088 58.200 0.056 0.000 1.100 180 S CB -0.193 63.030 63.200 0.039 0.000 0.984 180 S HN 0.824 nan 8.310 nan 0.000 0.434 181 D N -0.056 120.395 120.400 0.084 0.000 2.374 181 D HA 0.368 5.008 4.640 0.000 0.000 0.240 181 D C -1.048 175.359 176.300 0.178 0.000 1.229 181 D CA -0.105 53.952 54.000 0.095 0.000 0.895 181 D CB -0.112 40.720 40.800 0.053 0.000 1.046 181 D HN 0.245 nan 8.370 nan 0.000 0.498 182 F N 3.514 123.458 119.950 -0.009 0.000 2.991 182 F HA 0.526 5.054 4.527 0.000 0.000 0.355 182 F C -1.272 174.525 175.800 -0.005 0.000 1.262 182 F CA -0.688 57.301 58.000 -0.019 0.000 1.127 182 F CB 0.711 39.699 39.000 -0.020 0.000 1.447 182 F HN 0.351 nan 8.300 nan 0.000 0.584 183 A N 3.261 125.784 122.820 -0.496 0.000 2.282 183 A HA 0.468 4.788 4.320 0.000 0.000 0.319 183 A C 0.507 177.718 177.584 -0.622 0.000 1.121 183 A CA -0.538 51.261 52.037 -0.396 0.000 0.836 183 A CB 0.700 19.577 19.000 -0.206 0.000 1.146 183 A HN 0.988 nan 8.150 nan 0.000 0.494 184 c N 1.029 119.438 118.600 -0.319 0.000 2.525 184 c HA 0.234 4.804 4.570 0.000 0.000 0.279 184 c C 2.206 176.238 174.090 -0.096 0.000 1.437 184 c CA 0.819 57.013 56.329 -0.224 0.000 1.704 184 c CB -1.940 40.529 42.510 -0.069 0.000 1.672 184 c HN 0.834 nan 8.230 nan 0.000 0.582 185 A N 0.627 123.392 122.820 -0.092 0.000 2.308 185 A HA 0.115 4.435 4.320 0.000 0.000 0.217 185 A C 1.538 179.094 177.584 -0.048 0.000 1.216 185 A CA 0.482 52.555 52.037 0.060 0.000 0.864 185 A CB -0.130 18.872 19.000 0.003 0.000 0.902 185 A HN 0.619 nan 8.150 nan 0.000 0.499 186 N N -0.349 118.228 118.700 -0.206 0.000 2.210 186 N HA 0.120 4.860 4.740 0.000 0.000 0.203 186 N C 1.615 176.991 175.510 -0.224 0.000 1.175 186 N CA 0.849 53.785 53.050 -0.191 0.000 0.894 186 N CB 0.053 38.415 38.487 -0.208 0.000 1.041 186 N HN 0.323 nan 8.380 nan 0.000 0.506 187 A N 0.734 123.322 122.820 -0.387 0.000 1.986 187 A HA -0.080 4.240 4.320 0.000 0.000 0.220 187 A C 0.414 177.513 177.584 -0.807 0.000 1.171 187 A CA 1.266 53.007 52.037 -0.494 0.000 0.640 187 A CB -0.492 18.157 19.000 -0.586 0.000 0.811 187 A HN 0.233 nan 8.150 nan 0.000 0.451 188 F N -0.992 118.915 119.950 -0.071 0.000 2.576 188 F HA 0.285 4.812 4.527 0.000 0.000 0.365 188 F C 0.885 176.628 175.800 -0.095 0.000 1.506 188 F CA -0.816 57.123 58.000 -0.102 0.000 1.113 188 F CB -0.349 38.512 39.000 -0.233 0.000 1.293 188 F HN 0.092 nan 8.300 nan 0.000 0.540 189 N N 1.339 120.056 118.700 0.028 0.000 2.062 189 N HA -0.202 4.538 4.740 0.000 0.000 0.191 189 N C 1.310 176.828 175.510 0.013 0.000 1.042 189 N CA 1.477 54.532 53.050 0.008 0.000 0.845 189 N CB -0.146 38.328 38.487 -0.021 0.000 1.024 189 N HN 0.537 nan 8.380 nan 0.000 0.424 190 N N -0.012 118.695 118.700 0.011 0.000 2.413 190 N HA 0.029 4.769 4.740 0.000 0.000 0.207 190 N C -0.930 174.596 175.510 0.026 0.000 1.206 190 N CA -0.176 52.881 53.050 0.011 0.000 0.832 190 N CB 0.380 38.869 38.487 0.004 0.000 1.037 190 N HN -0.080 nan 8.380 nan 0.000 0.467 191 S N 1.151 116.877 115.700 0.044 0.000 2.461 191 S HA 0.291 4.761 4.470 0.000 0.000 0.322 191 S C 0.001 174.602 174.600 0.001 0.000 1.063 191 S CA -0.718 57.509 58.200 0.046 0.000 1.120 191 S CB 0.594 63.866 63.200 0.121 0.000 0.968 191 S HN 0.175 nan 8.310 nan 0.000 0.467 192 I N 4.839 125.410 120.570 0.002 0.000 2.755 192 I HA 0.033 4.203 4.170 0.000 0.000 0.303 192 I C 0.303 176.412 176.117 -0.014 0.000 1.168 192 I CA 0.518 61.815 61.300 -0.004 0.000 1.588 192 I CB -1.171 36.833 38.000 0.007 0.000 1.509 192 I HN 0.534 nan 8.210 nan 0.000 0.734 193 I N 3.907 124.452 120.570 -0.042 0.000 2.750 193 I HA 0.698 4.868 4.170 0.000 0.000 0.308 193 I C -2.385 173.736 176.117 0.008 0.000 1.016 193 I CA -2.648 58.621 61.300 -0.051 0.000 1.098 193 I CB 0.713 38.540 38.000 -0.288 0.000 1.279 193 I HN 0.077 nan 8.210 nan 0.000 0.454 194 P HA -0.009 nan 4.420 nan 0.000 0.258 194 P C -0.393 176.956 177.300 0.081 0.000 1.172 194 P CA 0.257 63.411 63.100 0.091 0.000 0.762 194 P CB 0.311 32.099 31.700 0.146 0.000 0.764 195 E N 1.016 121.253 120.200 0.062 0.000 2.526 195 E HA -0.108 4.243 4.350 0.000 0.000 0.198 195 E C 0.473 177.120 176.600 0.078 0.000 1.091 195 E CA 0.682 57.114 56.400 0.053 0.000 0.880 195 E CB -0.487 29.228 29.700 0.026 0.000 0.873 195 E HN 0.232 nan 8.360 nan 0.000 0.527 196 D N 0.395 120.860 120.400 0.107 0.000 2.670 196 D HA 0.083 4.723 4.640 0.000 0.000 0.255 196 D C -0.714 175.693 176.300 0.179 0.000 1.286 196 D CA -0.324 53.751 54.000 0.125 0.000 0.830 196 D CB 0.023 40.883 40.800 0.101 0.000 1.065 196 D HN -0.080 nan 8.370 nan 0.000 0.486 197 T N 0.807 115.499 114.554 0.230 0.000 2.856 197 T HA 0.173 4.523 4.350 0.000 0.000 0.292 197 T C -0.085 174.832 174.700 0.362 0.000 0.980 197 T CA -0.399 61.848 62.100 0.245 0.000 1.091 197 T CB 0.564 69.524 68.868 0.154 0.000 0.936 197 T HN 0.058 nan 8.240 nan 0.000 0.503 198 F N 4.526 124.514 119.950 0.064 0.000 2.438 198 F HA 0.427 4.954 4.527 0.000 0.000 0.360 198 F C -1.066 174.718 175.800 -0.027 0.000 1.118 198 F CA -1.716 56.332 58.000 0.079 0.000 1.164 198 F CB -0.304 38.718 39.000 0.035 0.000 1.131 198 F HN 0.396 nan 8.300 nan 0.000 0.527 199 F N 7.905 127.530 119.950 -0.542 0.000 2.300 199 F HA 0.349 4.876 4.527 0.000 0.000 0.364 199 F C -1.818 173.553 175.800 -0.714 0.000 1.090 199 F CA -2.721 54.959 58.000 -0.534 0.000 1.200 199 F CB -0.271 38.567 39.000 -0.270 0.000 1.493 199 F HN 0.360 nan 8.300 nan 0.000 0.518 200 P HA 0.219 nan 4.420 nan 0.000 0.268 200 P C -0.243 176.970 177.300 -0.146 0.000 1.205 200 P CA 0.202 62.995 63.100 -0.512 0.000 0.771 200 P CB 2.031 33.578 31.700 -0.255 0.000 0.858 201 S N 0.000 115.670 115.700 -0.050 0.000 2.498 201 S HA 0.000 4.470 4.470 0.000 0.000 0.327 201 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 201 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517