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 1m61_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPDPAAHLPF FYGSISRAEA EEHLKLAGMA DGLFLLRQCL RSLGGYVLSL DATA SEQUENCE VHDVRFHHFP IERQLNGTYA IAGGKAHCGP AELCEFYSRD PDGLPCNLRK DATA SEQUENCE PCNRPSGLEP QPGVFDCLRD AMVRDYVRQT WKLEGEALEQ AIISQAPQVE DATA SEQUENCE KLIATTAHER MPWYHSSLTR EEAERKLYSG AQTDGKFLLR PRKEQGTYAL DATA SEQUENCE SLIYGKTVYH YLISQDKAGK YCIPEGTKFD TLWQLVEYLK LKADGLIYCL DATA SEQUENCE KEACPNXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE GSH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.441 176.300 0.234 0.000 1.140 1 M CA 0.000 55.380 55.300 0.133 0.000 0.988 1 M CB 0.000 32.663 32.600 0.105 0.000 1.302 2 P HA 0.148 nan 4.420 nan 0.000 0.279 2 P C -1.487 175.929 177.300 0.194 0.000 1.239 2 P CA 0.168 63.388 63.100 0.199 0.000 0.789 2 P CB 0.629 32.419 31.700 0.149 0.000 0.933 3 D N 3.405 123.953 120.400 0.246 0.000 2.350 3 D HA 0.086 4.663 4.640 -0.104 0.000 0.249 3 D C -1.439 174.944 176.300 0.138 0.000 1.119 3 D CA -1.887 52.245 54.000 0.220 0.000 0.886 3 D CB 0.855 41.865 40.800 0.351 0.000 1.195 3 D HN 0.107 nan 8.370 nan 0.000 0.437 4 P HA -0.074 nan 4.420 nan 0.000 0.227 4 P C 0.069 177.374 177.300 0.008 0.000 1.145 4 P CA 0.811 63.969 63.100 0.097 0.000 0.769 4 P CB 0.253 32.028 31.700 0.125 0.000 0.769 5 A N -1.434 121.248 122.820 -0.230 0.000 2.500 5 A HA 0.551 4.808 4.320 -0.104 0.000 0.267 5 A C 1.886 179.129 177.584 -0.568 0.000 1.290 5 A CA 0.438 52.080 52.037 -0.658 0.000 0.928 5 A CB -0.566 17.743 19.000 -1.152 0.000 1.066 5 A HN 0.115 nan 8.150 nan 0.000 0.516 6 A N 1.159 123.926 122.820 -0.088 0.000 1.865 6 A HA -0.232 4.025 4.320 -0.104 0.000 0.217 6 A C 2.031 179.616 177.584 0.001 0.000 1.191 6 A CA 1.798 53.922 52.037 0.146 0.000 0.623 6 A CB -1.112 17.997 19.000 0.182 0.000 0.826 6 A HN 0.859 nan 8.150 nan 0.000 0.444 7 H N -0.131 118.925 119.070 -0.023 0.000 2.460 7 H HA -0.040 4.453 4.556 -0.106 0.000 0.297 7 H C 0.562 175.819 175.328 -0.119 0.000 1.103 7 H CA 0.901 56.915 56.048 -0.056 0.000 1.292 7 H CB -1.236 28.494 29.762 -0.053 0.000 1.376 7 H HN 0.399 nan 8.280 nan 0.000 0.531 8 L N 2.410 123.266 121.223 -0.612 0.000 2.499 8 L HA 0.030 4.308 4.340 -0.104 0.000 0.273 8 L C -1.182 175.391 176.870 -0.494 0.000 1.195 8 L CA -1.357 53.090 54.840 -0.655 0.000 0.882 8 L CB 0.555 42.035 42.059 -0.966 0.000 1.133 8 L HN 0.063 nan 8.230 nan 0.000 0.483 9 P HA -0.138 nan 4.420 nan 0.000 0.219 9 P C 0.659 177.833 177.300 -0.209 0.000 1.150 9 P CA 1.163 64.131 63.100 -0.221 0.000 0.814 9 P CB 0.131 31.809 31.700 -0.037 0.000 0.787 10 F N -3.455 116.483 119.950 -0.021 0.000 2.660 10 F HA 0.410 4.889 4.527 -0.079 0.000 0.297 10 F C 0.113 176.036 175.800 0.206 0.000 1.132 10 F CA -1.321 56.701 58.000 0.037 0.000 1.372 10 F CB -1.033 37.920 39.000 -0.079 0.000 1.003 10 F HN -0.248 nan 8.300 nan 0.000 0.524 11 F N 1.261 121.060 119.950 -0.252 0.000 2.385 11 F HA 0.405 4.868 4.527 -0.107 0.000 0.360 11 F C -0.433 175.295 175.800 -0.120 0.000 1.122 11 F CA -2.047 55.903 58.000 -0.084 0.000 1.090 11 F CB 0.552 39.416 39.000 -0.226 0.000 1.150 11 F HN 0.010 nan 8.300 nan 0.000 0.472 12 Y N 4.391 124.377 120.300 -0.522 0.000 2.482 12 Y HA 0.375 4.860 4.550 -0.108 0.000 0.270 12 Y C 1.561 177.004 175.900 -0.761 0.000 1.152 12 Y CA 0.152 57.913 58.100 -0.565 0.000 1.292 12 Y CB -0.351 37.903 38.460 -0.345 0.000 1.070 12 Y HN 0.871 nan 8.280 nan 0.000 0.528 13 G N 0.017 108.041 108.800 -1.293 0.000 2.593 13 G HA2 -0.290 3.608 3.960 -0.104 0.000 0.237 13 G HA3 -0.290 3.608 3.960 -0.104 0.000 0.237 13 G C 0.012 174.823 174.900 -0.148 0.000 1.312 13 G CA -0.196 44.462 45.100 -0.738 0.000 0.896 13 G HN 0.216 nan 8.290 nan 0.000 0.574 14 S N 0.838 116.506 115.700 -0.055 0.000 3.829 14 S HA 0.455 4.862 4.470 -0.104 0.000 0.250 14 S C 0.838 175.414 174.600 -0.041 0.000 1.263 14 S CA 0.347 58.537 58.200 -0.018 0.000 0.955 14 S CB -1.715 61.466 63.200 -0.032 0.000 1.611 14 S HN 1.179 nan 8.310 nan 0.000 0.483 15 I N 0.773 121.331 120.570 -0.019 0.000 3.573 15 I HA 0.781 4.888 4.170 -0.104 0.000 0.285 15 I C 0.088 176.189 176.117 -0.025 0.000 1.203 15 I CA -1.154 60.136 61.300 -0.017 0.000 1.033 15 I CB 1.691 39.696 38.000 0.009 0.000 1.348 15 I HN 0.399 nan 8.210 nan 0.000 0.525 16 S N 0.457 116.138 115.700 -0.031 0.000 2.690 16 S HA 0.391 4.799 4.470 -0.104 0.000 0.291 16 S C 0.903 175.456 174.600 -0.077 0.000 1.138 16 S CA -0.666 57.498 58.200 -0.059 0.000 1.013 16 S CB 1.862 65.023 63.200 -0.064 0.000 1.053 16 S HN 0.899 nan 8.310 nan 0.000 0.539 17 R N 0.825 121.242 120.500 -0.140 0.000 2.096 17 R HA -0.172 4.105 4.340 -0.104 0.000 0.240 17 R C 2.127 178.341 176.300 -0.142 0.000 1.139 17 R CA 1.847 57.809 56.100 -0.230 0.000 0.952 17 R CB -1.255 28.815 30.300 -0.384 0.000 0.854 17 R HN 0.829 nan 8.270 nan 0.000 0.436 18 A N 1.538 124.281 122.820 -0.128 0.000 1.842 18 A HA -0.255 4.003 4.320 -0.104 0.000 0.217 18 A C 1.978 179.516 177.584 -0.076 0.000 1.206 18 A CA 2.031 53.998 52.037 -0.115 0.000 0.630 18 A CB -0.851 18.090 19.000 -0.098 0.000 0.839 18 A HN 0.640 nan 8.150 nan 0.000 0.447 19 E N -0.295 119.887 120.200 -0.031 0.000 2.130 19 E HA -0.188 4.099 4.350 -0.104 0.000 0.196 19 E C 2.209 178.894 176.600 0.142 0.000 0.998 19 E CA 1.106 57.529 56.400 0.039 0.000 0.806 19 E CB -0.354 29.398 29.700 0.087 0.000 0.738 19 E HN 0.642 nan 8.360 nan 0.000 0.459 20 A N 1.462 124.318 122.820 0.059 0.000 1.897 20 A HA -0.182 4.076 4.320 -0.104 0.000 0.215 20 A C 1.956 179.599 177.584 0.099 0.000 1.181 20 A CA 1.053 53.107 52.037 0.028 0.000 0.620 20 A CB -0.243 18.768 19.000 0.019 0.000 0.821 20 A HN 0.123 nan 8.150 nan 0.000 0.443 21 E N -0.630 119.586 120.200 0.027 0.000 2.204 21 E HA -0.193 4.095 4.350 -0.104 0.000 0.195 21 E C 1.960 178.507 176.600 -0.089 0.000 0.990 21 E CA 1.067 57.373 56.400 -0.157 0.000 0.821 21 E CB -0.026 29.346 29.700 -0.548 0.000 0.750 21 E HN 0.791 nan 8.360 nan 0.000 0.477 22 E N 0.073 120.240 120.200 -0.056 0.000 2.033 22 E HA -0.169 4.118 4.350 -0.104 0.000 0.189 22 E C 1.763 178.359 176.600 -0.006 0.000 0.979 22 E CA 0.715 57.079 56.400 -0.060 0.000 0.802 22 E CB 0.016 29.637 29.700 -0.132 0.000 0.763 22 E HN 0.324 nan 8.360 nan 0.000 0.449 23 H N 0.318 119.379 119.070 -0.016 0.000 2.394 23 H HA -0.156 4.338 4.556 -0.104 0.000 0.297 23 H C 2.029 177.372 175.328 0.026 0.000 1.113 23 H CA 1.755 57.793 56.048 -0.017 0.000 1.277 23 H CB -0.001 29.661 29.762 -0.168 0.000 1.370 23 H HN 0.175 nan 8.280 nan 0.000 0.506 24 L N -0.122 121.225 121.223 0.206 0.000 2.240 24 L HA -0.081 4.196 4.340 -0.104 0.000 0.211 24 L C 2.112 179.101 176.870 0.198 0.000 1.106 24 L CA 0.837 55.794 54.840 0.194 0.000 0.793 24 L CB -0.127 42.103 42.059 0.285 0.000 0.927 24 L HN 0.202 nan 8.230 nan 0.000 0.446 25 K N 0.399 120.953 120.400 0.258 0.000 2.155 25 K HA -0.015 4.243 4.320 -0.104 0.000 0.203 25 K C 1.349 178.004 176.600 0.092 0.000 1.052 25 K CA 0.896 57.305 56.287 0.203 0.000 0.948 25 K CB 0.073 32.666 32.500 0.154 0.000 0.728 25 K HN 0.282 nan 8.250 nan 0.000 0.448 26 L N 0.155 121.415 121.223 0.063 0.000 2.805 26 L HA 0.181 4.458 4.340 -0.104 0.000 0.237 26 L C 0.913 177.813 176.870 0.050 0.000 1.252 26 L CA -0.269 54.593 54.840 0.036 0.000 1.064 26 L CB 0.343 42.403 42.059 0.002 0.000 1.361 26 L HN 0.053 nan 8.230 nan 0.000 0.474 27 A N -1.174 121.680 122.820 0.055 0.000 2.600 27 A HA 0.612 4.869 4.320 -0.104 0.000 0.252 27 A C 1.253 178.851 177.584 0.022 0.000 1.200 27 A CA 0.490 52.554 52.037 0.045 0.000 0.981 27 A CB 0.582 19.616 19.000 0.057 0.000 1.207 27 A HN 0.452 nan 8.150 nan 0.000 0.577 28 G N -1.476 107.335 108.800 0.018 0.000 2.799 28 G HA2 -0.132 3.766 3.960 -0.104 0.000 0.200 28 G HA3 -0.132 3.766 3.960 -0.104 0.000 0.200 28 G C 0.502 175.394 174.900 -0.014 0.000 1.206 28 G CA 0.125 45.226 45.100 0.002 0.000 0.827 28 G HN 0.821 nan 8.290 nan 0.000 0.511 29 M N -0.410 119.167 119.600 -0.037 0.000 2.965 29 M HA -0.090 4.327 4.480 -0.104 0.000 0.213 29 M C 0.654 176.897 176.300 -0.095 0.000 0.564 29 M CA 0.919 56.163 55.300 -0.092 0.000 0.784 29 M CB -2.557 30.010 32.600 -0.056 0.000 2.816 29 M HN 1.955 nan 8.290 nan 0.000 0.409 30 A N 0.027 122.809 122.820 -0.064 0.000 2.286 30 A HA 0.549 4.806 4.320 -0.104 0.000 0.286 30 A C 0.281 177.838 177.584 -0.045 0.000 1.097 30 A CA -0.307 51.699 52.037 -0.051 0.000 0.821 30 A CB 0.530 19.513 19.000 -0.027 0.000 1.076 30 A HN 0.335 nan 8.150 nan 0.000 0.490 31 D N 0.143 120.522 120.400 -0.035 0.000 2.525 31 D HA 0.377 4.954 4.640 -0.104 0.000 0.235 31 D C 1.324 177.657 176.300 0.054 0.000 1.137 31 D CA 2.133 56.148 54.000 0.024 0.000 0.868 31 D CB 0.626 41.455 40.800 0.049 0.000 1.180 31 D HN 1.069 nan 8.370 nan 0.000 0.465 32 G N 1.125 109.975 108.800 0.082 0.000 2.308 32 G HA2 -0.276 3.621 3.960 -0.104 0.000 0.221 32 G HA3 -0.276 3.621 3.960 -0.104 0.000 0.221 32 G C 0.352 175.345 174.900 0.155 0.000 1.032 32 G CA 0.070 45.220 45.100 0.083 0.000 0.623 32 G HN 0.573 nan 8.290 nan 0.000 0.506 33 L N 2.137 123.415 121.223 0.092 0.000 2.529 33 L HA 0.560 4.837 4.340 -0.104 0.000 0.287 33 L C 0.220 177.181 176.870 0.152 0.000 1.241 33 L CA 0.814 55.692 54.840 0.062 0.000 0.857 33 L CB 0.048 42.094 42.059 -0.021 0.000 1.113 33 L HN 1.053 nan 8.230 nan 0.000 0.504 34 F N 3.502 123.417 119.950 -0.057 0.000 2.807 34 F HA 0.716 5.185 4.527 -0.098 0.000 0.316 34 F C -1.930 173.873 175.800 0.006 0.000 1.162 34 F CA -1.467 56.508 58.000 -0.043 0.000 0.910 34 F CB 0.598 39.544 39.000 -0.090 0.000 1.314 34 F HN 0.545 nan 8.300 nan 0.000 0.454 35 L N 0.824 122.132 121.223 0.141 0.000 2.502 35 L HA 0.920 5.198 4.340 -0.104 0.000 0.253 35 L C -2.051 175.089 176.870 0.451 0.000 1.070 35 L CA -1.277 53.688 54.840 0.209 0.000 0.871 35 L CB 1.412 43.498 42.059 0.043 0.000 1.487 35 L HN 0.997 nan 8.230 nan 0.000 0.408 36 L N 1.211 122.776 121.223 0.570 0.000 2.385 36 L HA 0.910 5.187 4.340 -0.104 0.000 0.273 36 L C -0.678 176.554 176.870 0.603 0.000 0.990 36 L CA -0.127 55.043 54.840 0.550 0.000 0.821 36 L CB 1.405 43.792 42.059 0.548 0.000 1.279 36 L HN 0.956 nan 8.230 nan 0.000 0.412 37 R N 2.960 123.782 120.500 0.537 0.000 2.836 37 R HA 0.516 4.793 4.340 -0.104 0.000 0.269 37 R C -1.118 175.550 176.300 0.613 0.000 1.010 37 R CA -0.955 55.438 56.100 0.488 0.000 0.930 37 R CB 1.351 31.795 30.300 0.241 0.000 1.218 37 R HN 0.668 nan 8.270 nan 0.000 0.473 38 Q N 0.839 120.945 119.800 0.510 0.000 2.314 38 Q HA 0.141 4.418 4.340 -0.104 0.000 0.258 38 Q C -0.700 175.419 176.000 0.198 0.000 0.954 38 Q CA -0.457 55.553 55.803 0.346 0.000 0.890 38 Q CB 1.079 29.988 28.738 0.285 0.000 1.210 38 Q HN 0.613 nan 8.270 nan 0.000 0.410 39 C N 5.464 124.848 119.300 0.140 0.000 2.632 39 C HA 0.183 4.580 4.460 -0.104 0.000 0.415 39 C C 1.449 176.512 174.990 0.122 0.000 1.332 39 C CA -0.475 58.620 59.018 0.129 0.000 1.874 39 C CB -1.063 26.747 27.740 0.117 0.000 2.596 39 C HN 0.985 nan 8.230 nan 0.000 0.590 40 L N 4.903 126.150 121.223 0.040 0.000 2.610 40 L HA 0.075 4.353 4.340 -0.104 0.000 0.232 40 L C 2.064 178.901 176.870 -0.056 0.000 1.149 40 L CA 0.853 55.657 54.840 -0.061 0.000 0.872 40 L CB -0.626 41.387 42.059 -0.077 0.000 0.992 40 L HN 0.776 nan 8.230 nan 0.000 0.447 41 R N -1.966 118.583 120.500 0.082 0.000 2.437 41 R HA 0.176 4.453 4.340 -0.104 0.000 0.184 41 R C 0.796 177.189 176.300 0.155 0.000 0.850 41 R CA -0.058 56.092 56.100 0.084 0.000 1.073 41 R CB 0.171 30.472 30.300 0.003 0.000 1.336 41 R HN -0.080 nan 8.270 nan 0.000 0.640 42 S N 2.151 117.904 115.700 0.088 0.000 2.399 42 S HA 0.250 4.657 4.470 -0.104 0.000 0.301 42 S C -0.477 173.985 174.600 -0.229 0.000 1.093 42 S CA -0.606 57.529 58.200 -0.110 0.000 1.077 42 S CB 0.306 63.455 63.200 -0.085 0.000 0.980 42 S HN 0.131 nan 8.310 nan 0.000 0.494 43 L N 5.777 126.548 121.223 -0.753 0.000 2.578 43 L HA 0.348 4.625 4.340 -0.104 0.000 0.279 43 L C 1.299 177.917 176.870 -0.420 0.000 1.227 43 L CA 1.942 56.144 54.840 -1.064 0.000 0.900 43 L CB -0.163 41.271 42.059 -1.043 0.000 1.144 43 L HN 0.903 nan 8.230 nan 0.000 0.496 44 G N 2.386 111.019 108.800 -0.278 0.000 2.179 44 G HA2 -0.208 3.689 3.960 -0.104 0.000 0.260 44 G HA3 -0.208 3.689 3.960 -0.104 0.000 0.260 44 G C 0.507 175.315 174.900 -0.153 0.000 0.977 44 G CA 0.125 45.136 45.100 -0.147 0.000 0.641 44 G HN 1.245 nan 8.290 nan 0.000 0.533 45 G N -1.173 107.523 108.800 -0.173 0.000 2.528 45 G HA2 0.677 4.575 3.960 -0.104 0.000 0.289 45 G HA3 0.677 4.575 3.960 -0.104 0.000 0.289 45 G C -0.655 174.084 174.900 -0.267 0.000 1.192 45 G CA -0.660 44.386 45.100 -0.090 0.000 0.921 45 G HN 0.342 nan 8.290 nan 0.000 0.512 46 Y N -2.031 118.391 120.300 0.205 0.000 2.669 46 Y HA 0.615 5.106 4.550 -0.098 0.000 0.335 46 Y C -0.223 175.790 175.900 0.188 0.000 1.116 46 Y CA -0.866 57.351 58.100 0.195 0.000 1.081 46 Y CB 2.479 41.024 38.460 0.142 0.000 1.297 46 Y HN 0.393 nan 8.280 nan 0.000 0.484 47 V N 2.120 122.279 119.914 0.408 0.000 2.668 47 V HA 0.319 4.377 4.120 -0.104 0.000 0.304 47 V C -1.419 174.872 176.094 0.328 0.000 1.071 47 V CA -0.693 61.795 62.300 0.314 0.000 0.894 47 V CB 2.060 34.032 31.823 0.250 0.000 1.008 47 V HN 0.533 nan 8.190 nan 0.000 0.425 48 L N 4.317 125.722 121.223 0.303 0.000 2.261 48 L HA 0.611 4.888 4.340 -0.104 0.000 0.289 48 L C 0.224 177.297 176.870 0.339 0.000 1.059 48 L CA 0.812 55.817 54.840 0.275 0.000 0.816 48 L CB 1.314 43.444 42.059 0.118 0.000 1.191 48 L HN 0.662 nan 8.230 nan 0.000 0.431 49 S N 6.469 122.363 115.700 0.322 0.000 2.448 49 S HA 0.676 5.084 4.470 -0.104 0.000 0.320 49 S C -0.622 174.100 174.600 0.204 0.000 1.071 49 S CA -0.587 57.762 58.200 0.249 0.000 1.113 49 S CB 0.573 63.970 63.200 0.329 0.000 0.972 49 S HN 0.563 nan 8.310 nan 0.000 0.465 50 L N 1.783 123.105 121.223 0.165 0.000 2.333 50 L HA 0.915 5.193 4.340 -0.104 0.000 0.263 50 L C -0.802 176.102 176.870 0.057 0.000 1.014 50 L CA -0.972 53.957 54.840 0.148 0.000 0.820 50 L CB 0.884 43.021 42.059 0.130 0.000 1.352 50 L HN 0.257 nan 8.230 nan 0.000 0.421 51 V N 1.783 121.683 119.914 -0.024 0.000 2.513 51 V HA 0.592 4.650 4.120 -0.104 0.000 0.299 51 V C -0.745 175.391 176.094 0.071 0.000 1.035 51 V CA -0.258 61.949 62.300 -0.156 0.000 0.889 51 V CB 1.199 32.783 31.823 -0.398 0.000 0.988 51 V HN 1.035 nan 8.190 nan 0.000 0.440 52 H N 4.155 123.233 119.070 0.014 0.000 3.128 52 H HA 0.222 4.714 4.556 -0.107 0.000 0.336 52 H C -0.802 174.556 175.328 0.050 0.000 1.026 52 H CA -0.259 55.823 56.048 0.056 0.000 1.376 52 H CB 1.853 31.679 29.762 0.108 0.000 1.882 52 H HN 0.816 nan 8.280 nan 0.000 0.479 53 D N 4.159 124.274 120.400 -0.476 0.000 3.068 53 D HA -0.170 4.407 4.640 -0.104 0.000 0.218 53 D C 1.050 177.260 176.300 -0.149 0.000 1.145 53 D CA 1.119 54.930 54.000 -0.315 0.000 0.896 53 D CB -1.211 39.448 40.800 -0.235 0.000 1.105 53 D HN 0.514 nan 8.370 nan 0.000 0.423 54 V N -2.560 117.263 119.914 -0.151 0.000 2.348 54 V HA -0.388 3.670 4.120 -0.104 0.000 0.127 54 V C 0.899 176.927 176.094 -0.110 0.000 0.718 54 V CA 2.124 64.351 62.300 -0.122 0.000 1.447 54 V CB -1.536 30.252 31.823 -0.058 0.000 1.517 54 V HN 0.417 nan 8.190 nan 0.000 0.999 55 R N -0.730 119.698 120.500 -0.121 0.000 2.486 55 R HA 0.663 4.941 4.340 -0.104 0.000 0.286 55 R C -0.659 175.481 176.300 -0.266 0.000 0.999 55 R CA -0.553 55.486 56.100 -0.102 0.000 0.993 55 R CB 0.945 31.177 30.300 -0.112 0.000 1.084 55 R HN 0.185 nan 8.270 nan 0.000 0.487 56 F N 1.848 121.637 119.950 -0.267 0.000 2.394 56 F HA 0.261 4.730 4.527 -0.097 0.000 0.340 56 F C 0.794 176.264 175.800 -0.549 0.000 1.105 56 F CA -0.048 57.770 58.000 -0.302 0.000 1.124 56 F CB 0.906 39.805 39.000 -0.169 0.000 1.145 56 F HN 0.222 nan 8.300 nan 0.000 0.505 57 H N 2.649 121.618 119.070 -0.168 0.000 2.589 57 H HA 0.327 4.822 4.556 -0.102 0.000 0.351 57 H C -0.857 174.206 175.328 -0.441 0.000 1.074 57 H CA -0.630 55.284 56.048 -0.222 0.000 1.203 57 H CB 1.502 31.318 29.762 0.090 0.000 1.558 57 H HN 0.555 nan 8.280 nan 0.000 0.522 58 H N 3.968 122.973 119.070 -0.108 0.000 2.708 58 H HA 0.175 4.670 4.556 -0.101 0.000 0.320 58 H C -0.765 174.390 175.328 -0.290 0.000 0.991 58 H CA -0.401 55.610 56.048 -0.061 0.000 1.243 58 H CB 0.663 30.416 29.762 -0.015 0.000 1.446 58 H HN 0.389 nan 8.280 nan 0.000 0.502 59 F N 4.089 124.126 119.950 0.146 0.000 2.361 59 F HA 0.309 4.782 4.527 -0.090 0.000 0.364 59 F C -2.063 173.795 175.800 0.096 0.000 1.117 59 F CA -2.494 55.552 58.000 0.077 0.000 1.071 59 F CB 1.280 40.265 39.000 -0.023 0.000 1.188 59 F HN 0.259 nan 8.300 nan 0.000 0.464 60 P HA 0.085 nan 4.420 nan 0.000 0.268 60 P C -0.540 176.883 177.300 0.206 0.000 1.205 60 P CA 0.039 63.251 63.100 0.186 0.000 0.771 60 P CB 0.691 32.462 31.700 0.118 0.000 0.858 61 I N 2.310 123.021 120.570 0.236 0.000 2.355 61 I HA 0.293 4.400 4.170 -0.104 0.000 0.288 61 I C 0.536 176.806 176.117 0.255 0.000 0.999 61 I CA -0.831 60.632 61.300 0.271 0.000 1.163 61 I CB 0.845 39.065 38.000 0.366 0.000 1.316 61 I HN 0.371 nan 8.210 nan 0.000 0.454 62 E N 5.401 125.709 120.200 0.180 0.000 2.259 62 E HA 0.287 4.574 4.350 -0.104 0.000 0.281 62 E C -0.119 176.510 176.600 0.049 0.000 1.027 62 E CA -0.644 55.812 56.400 0.094 0.000 0.838 62 E CB 0.936 30.658 29.700 0.037 0.000 1.066 62 E HN 0.355 nan 8.360 nan 0.000 0.401 63 R N 4.151 124.626 120.500 -0.042 0.000 2.235 63 R HA 0.110 4.388 4.340 -0.104 0.000 0.338 63 R C -0.560 175.603 176.300 -0.229 0.000 1.087 63 R CA -0.273 55.658 56.100 -0.282 0.000 0.948 63 R CB 0.214 30.395 30.300 -0.198 0.000 1.099 63 R HN 0.495 nan 8.270 nan 0.000 0.483 64 Q N 4.135 123.791 119.800 -0.241 0.000 2.417 64 Q HA 0.024 4.302 4.340 -0.104 0.000 0.241 64 Q C 0.937 176.854 176.000 -0.138 0.000 1.008 64 Q CA -0.251 55.463 55.803 -0.149 0.000 0.901 64 Q CB 0.702 29.369 28.738 -0.119 0.000 1.259 64 Q HN 0.644 nan 8.270 nan 0.000 0.489 65 L N 1.124 122.296 121.223 -0.085 0.000 2.187 65 L HA -0.253 4.024 4.340 -0.104 0.000 0.213 65 L C 1.616 178.454 176.870 -0.052 0.000 1.100 65 L CA 1.363 56.170 54.840 -0.054 0.000 0.765 65 L CB -0.523 41.520 42.059 -0.026 0.000 0.904 65 L HN 0.689 nan 8.230 nan 0.000 0.437 66 N N -0.125 118.537 118.700 -0.063 0.000 2.383 66 N HA 0.027 4.704 4.740 -0.104 0.000 0.192 66 N C 1.171 176.645 175.510 -0.060 0.000 1.141 66 N CA 0.807 53.828 53.050 -0.048 0.000 0.851 66 N CB 0.447 38.910 38.487 -0.039 0.000 0.976 66 N HN 0.243 nan 8.380 nan 0.000 0.465 67 G N -0.679 108.054 108.800 -0.111 0.000 2.175 67 G HA2 -0.293 3.605 3.960 -0.104 0.000 0.244 67 G HA3 -0.293 3.605 3.960 -0.104 0.000 0.244 67 G C 0.210 174.977 174.900 -0.222 0.000 0.982 67 G CA 0.510 45.529 45.100 -0.135 0.000 0.641 67 G HN 0.788 nan 8.290 nan 0.000 0.527 68 T N -1.421 113.010 114.554 -0.204 0.000 2.847 68 T HA 0.693 4.981 4.350 -0.104 0.000 0.279 68 T C -0.278 174.228 174.700 -0.323 0.000 0.984 68 T CA -0.520 61.509 62.100 -0.119 0.000 0.988 68 T CB 1.906 70.755 68.868 -0.031 0.000 1.040 68 T HN 0.377 nan 8.240 nan 0.000 0.528 69 Y N -0.430 119.934 120.300 0.108 0.000 2.446 69 Y HA 0.709 5.198 4.550 -0.103 0.000 0.345 69 Y C 0.276 176.278 175.900 0.171 0.000 0.984 69 Y CA -0.982 57.206 58.100 0.147 0.000 1.058 69 Y CB 2.172 40.744 38.460 0.186 0.000 1.220 69 Y HN 1.179 nan 8.280 nan 0.000 0.455 70 A N 2.361 125.348 122.820 0.278 0.000 2.594 70 A HA 0.666 4.924 4.320 -0.104 0.000 0.296 70 A C -1.479 176.215 177.584 0.183 0.000 1.061 70 A CA -0.706 51.467 52.037 0.228 0.000 0.689 70 A CB 0.925 19.997 19.000 0.119 0.000 1.280 70 A HN 0.708 nan 8.150 nan 0.000 0.406 71 I N 1.768 122.438 120.570 0.167 0.000 2.581 71 I HA 0.391 4.498 4.170 -0.104 0.000 0.288 71 I C 1.264 177.451 176.117 0.117 0.000 1.047 71 I CA -0.196 61.186 61.300 0.136 0.000 1.374 71 I CB 1.547 39.593 38.000 0.077 0.000 1.423 71 I HN 0.866 nan 8.210 nan 0.000 0.549 72 A N 4.559 127.446 122.820 0.111 0.000 2.566 72 A HA 0.334 4.592 4.320 -0.104 0.000 0.245 72 A C 1.267 178.897 177.584 0.076 0.000 1.056 72 A CA 0.653 52.738 52.037 0.079 0.000 0.757 72 A CB -0.664 18.380 19.000 0.072 0.000 0.979 72 A HN 1.272 nan 8.150 nan 0.000 0.508 73 G N 1.665 110.497 108.800 0.053 0.000 2.184 73 G HA2 -0.012 3.886 3.960 -0.104 0.000 0.264 73 G HA3 -0.012 3.886 3.960 -0.104 0.000 0.264 73 G C 0.867 175.797 174.900 0.051 0.000 0.975 73 G CA 0.732 45.859 45.100 0.046 0.000 0.642 73 G HN 1.931 nan 8.290 nan 0.000 0.536 74 G N -0.699 108.142 108.800 0.068 0.000 2.531 74 G HA2 0.627 4.524 3.960 -0.104 0.000 0.313 74 G HA3 0.627 4.524 3.960 -0.104 0.000 0.313 74 G C 0.036 174.948 174.900 0.021 0.000 1.238 74 G CA -0.578 44.575 45.100 0.089 0.000 0.994 74 G HN 0.410 nan 8.290 nan 0.000 0.493 75 K N -0.450 119.921 120.400 -0.048 0.000 2.168 75 K HA 0.521 4.778 4.320 -0.104 0.000 0.258 75 K C 0.358 176.762 176.600 -0.327 0.000 1.010 75 K CA -0.192 55.949 56.287 -0.244 0.000 0.929 75 K CB 1.270 33.486 32.500 -0.473 0.000 0.998 75 K HN 0.523 nan 8.250 nan 0.000 0.479 76 A N 2.361 124.962 122.820 -0.364 0.000 2.316 76 A HA 0.316 4.574 4.320 -0.104 0.000 0.284 76 A C -0.696 176.533 177.584 -0.591 0.000 1.115 76 A CA -0.384 51.478 52.037 -0.291 0.000 0.812 76 A CB 0.321 19.228 19.000 -0.154 0.000 1.064 76 A HN 0.671 nan 8.150 nan 0.000 0.489 77 H N 0.091 119.171 119.070 0.018 0.000 2.865 77 H HA 0.254 4.750 4.556 -0.101 0.000 0.372 77 H C 0.074 175.485 175.328 0.138 0.000 1.173 77 H CA -0.592 55.479 56.048 0.038 0.000 1.147 77 H CB 1.782 31.571 29.762 0.046 0.000 1.805 77 H HN 0.668 nan 8.280 nan 0.000 0.553 78 C N 1.396 120.828 119.300 0.221 0.000 2.481 78 C HA 0.265 4.662 4.460 -0.104 0.000 0.275 78 C C 1.434 176.612 174.990 0.314 0.000 1.419 78 C CA 0.793 59.940 59.018 0.214 0.000 1.773 78 C CB -0.595 27.222 27.740 0.128 0.000 1.862 78 C HN 0.808 nan 8.230 nan 0.000 0.530 79 G N -0.719 108.228 108.800 0.245 0.000 2.576 79 G HA2 0.416 4.313 3.960 -0.104 0.000 0.290 79 G HA3 0.416 4.313 3.960 -0.104 0.000 0.290 79 G C -2.384 172.381 174.900 -0.226 0.000 1.442 79 G CA -0.270 44.823 45.100 -0.011 0.000 0.792 79 G HN -0.206 nan 8.290 nan 0.000 0.491 80 P HA -0.062 nan 4.420 nan 0.000 0.217 80 P C 1.933 179.102 177.300 -0.217 0.000 1.150 80 P CA 1.814 64.602 63.100 -0.521 0.000 0.832 80 P CB 0.204 31.307 31.700 -0.995 0.000 0.787 81 A N 0.828 123.562 122.820 -0.144 0.000 1.865 81 A HA -0.223 4.034 4.320 -0.104 0.000 0.217 81 A C 2.215 179.823 177.584 0.039 0.000 1.191 81 A CA 2.058 54.104 52.037 0.015 0.000 0.623 81 A CB -1.395 17.641 19.000 0.059 0.000 0.826 81 A HN 0.120 nan 8.150 nan 0.000 0.444 82 E N -0.183 120.031 120.200 0.025 0.000 2.085 82 E HA -0.160 4.127 4.350 -0.104 0.000 0.194 82 E C 1.934 178.505 176.600 -0.047 0.000 0.994 82 E CA 1.116 57.549 56.400 0.055 0.000 0.801 82 E CB -0.392 29.381 29.700 0.122 0.000 0.743 82 E HN 0.629 nan 8.360 nan 0.000 0.453 83 L N 0.006 121.121 121.223 -0.180 0.000 2.017 83 L HA -0.225 4.052 4.340 -0.104 0.000 0.208 83 L C 1.913 178.718 176.870 -0.109 0.000 1.073 83 L CA 1.433 55.988 54.840 -0.475 0.000 0.745 83 L CB -0.189 41.722 42.059 -0.247 0.000 0.894 83 L HN 0.275 nan 8.230 nan 0.000 0.432 84 C N 0.029 119.303 119.300 -0.043 0.000 2.429 84 C HA -0.143 4.254 4.460 -0.104 0.000 0.277 84 C C 2.524 177.465 174.990 -0.082 0.000 1.262 84 C CA 0.892 59.866 59.018 -0.074 0.000 1.733 84 C CB -0.885 26.873 27.740 0.030 0.000 2.010 84 C HN 0.569 nan 8.230 nan 0.000 0.483 85 E N -0.252 119.942 120.200 -0.010 0.000 2.110 85 E HA -0.224 4.063 4.350 -0.104 0.000 0.193 85 E C 1.787 178.347 176.600 -0.067 0.000 0.988 85 E CA 1.296 57.688 56.400 -0.015 0.000 0.804 85 E CB -0.243 29.478 29.700 0.036 0.000 0.745 85 E HN 0.733 nan 8.360 nan 0.000 0.458 86 F N 0.139 119.960 119.950 -0.216 0.000 2.075 86 F HA -0.250 4.250 4.527 -0.045 0.000 0.297 86 F C 1.760 177.316 175.800 -0.407 0.000 1.113 86 F CA 1.579 59.391 58.000 -0.312 0.000 1.218 86 F CB -0.353 38.398 39.000 -0.416 0.000 0.984 86 F HN 0.024 nan 8.300 nan 0.000 0.472 87 Y N -0.257 119.987 120.300 -0.093 0.000 2.403 87 Y HA -0.172 4.306 4.550 -0.121 0.000 0.291 87 Y C 2.738 178.442 175.900 -0.326 0.000 1.143 87 Y CA 1.252 59.217 58.100 -0.225 0.000 1.257 87 Y CB -0.893 37.427 38.460 -0.234 0.000 0.984 87 Y HN 0.031 nan 8.280 nan 0.000 0.550 88 S N 0.060 115.632 115.700 -0.213 0.000 2.382 88 S HA -0.187 4.221 4.470 -0.104 0.000 0.228 88 S C 1.897 176.376 174.600 -0.201 0.000 1.027 88 S CA 1.596 59.673 58.200 -0.205 0.000 0.991 88 S CB -0.220 62.886 63.200 -0.156 0.000 0.823 88 S HN 0.600 nan 8.310 nan 0.000 0.469 89 R N 0.309 120.639 120.500 -0.284 0.000 2.362 89 R HA 0.298 4.575 4.340 -0.104 0.000 0.227 89 R C -0.838 175.235 176.300 -0.378 0.000 0.905 89 R CA 0.097 56.024 56.100 -0.289 0.000 1.067 89 R CB 0.236 30.374 30.300 -0.271 0.000 1.078 89 R HN 0.070 nan 8.270 nan 0.000 0.516 90 D N 0.129 120.249 120.400 -0.466 0.000 2.484 90 D HA 0.172 4.749 4.640 -0.104 0.000 0.206 90 D C -2.431 173.714 176.300 -0.258 0.000 1.322 90 D CA -1.899 51.839 54.000 -0.436 0.000 0.913 90 D CB 2.228 42.604 40.800 -0.706 0.000 1.559 90 D HN -0.240 nan 8.370 nan 0.000 0.565 91 P HA -0.016 nan 4.420 nan 0.000 0.220 91 P C 0.095 177.458 177.300 0.104 0.000 1.148 91 P CA 0.398 63.492 63.100 -0.011 0.000 0.803 91 P CB 0.134 31.784 31.700 -0.082 0.000 0.782 92 D N -0.672 119.781 120.400 0.088 0.000 2.808 92 D HA -0.202 4.376 4.640 -0.104 0.000 0.220 92 D C 1.248 177.627 176.300 0.132 0.000 1.215 92 D CA 1.612 55.707 54.000 0.158 0.000 0.608 92 D CB -1.542 39.451 40.800 0.322 0.000 1.005 92 D HN 0.393 nan 8.370 nan 0.000 0.403 93 G N -1.609 107.211 108.800 0.034 0.000 2.253 93 G HA2 -0.247 3.651 3.960 -0.104 0.000 0.209 93 G HA3 -0.247 3.651 3.960 -0.104 0.000 0.209 93 G C 0.529 175.369 174.900 -0.099 0.000 0.997 93 G CA 0.052 45.147 45.100 -0.008 0.000 0.640 93 G HN 0.483 nan 8.290 nan 0.000 0.496 94 L N 1.841 122.951 121.223 -0.189 0.000 2.472 94 L HA 0.275 4.552 4.340 -0.104 0.000 0.260 94 L C 0.151 176.836 176.870 -0.309 0.000 1.209 94 L CA -1.197 53.410 54.840 -0.389 0.000 0.817 94 L CB 0.456 42.211 42.059 -0.506 0.000 1.106 94 L HN -0.007 nan 8.230 nan 0.000 0.479 95 P HA -0.099 nan 4.420 nan 0.000 0.218 95 P C 0.031 176.973 177.300 -0.597 0.000 1.148 95 P CA 0.921 63.695 63.100 -0.543 0.000 0.822 95 P CB 0.013 31.271 31.700 -0.737 0.000 0.784 96 C N -2.171 116.880 119.300 -0.415 0.000 3.303 96 C HA 0.459 4.856 4.460 -0.104 0.000 0.340 96 C C -0.059 174.825 174.990 -0.177 0.000 1.274 96 C CA -1.601 57.267 59.018 -0.251 0.000 1.234 96 C CB 0.760 28.406 27.740 -0.156 0.000 1.532 96 C HN 0.282 nan 8.230 nan 0.000 0.483 97 N N 1.090 119.715 118.700 -0.126 0.000 2.207 97 N HA 0.207 4.885 4.740 -0.104 0.000 0.223 97 N C -0.706 174.719 175.510 -0.141 0.000 1.339 97 N CA 0.012 52.986 53.050 -0.127 0.000 0.889 97 N CB 0.365 38.781 38.487 -0.119 0.000 1.128 97 N HN 0.860 nan 8.380 nan 0.000 0.456 98 L N 0.253 121.358 121.223 -0.197 0.000 2.276 98 L HA 0.380 4.657 4.340 -0.104 0.000 0.286 98 L C 0.277 177.104 176.870 -0.073 0.000 1.061 98 L CA -0.482 54.201 54.840 -0.262 0.000 0.807 98 L CB 0.718 42.331 42.059 -0.743 0.000 1.177 98 L HN 0.432 nan 8.230 nan 0.000 0.429 99 R N 3.584 124.126 120.500 0.070 0.000 2.473 99 R HA 0.438 4.715 4.340 -0.104 0.000 0.303 99 R C -1.239 175.138 176.300 0.128 0.000 1.002 99 R CA -1.126 55.021 56.100 0.079 0.000 0.884 99 R CB 1.665 31.986 30.300 0.036 0.000 1.173 99 R HN 0.395 nan 8.270 nan 0.000 0.464 100 K N 2.133 122.604 120.400 0.118 0.000 6.703 100 K HA -0.087 4.170 4.320 -0.104 0.000 0.800 100 K C -2.865 173.682 176.600 -0.089 0.000 2.378 100 K CA 0.096 56.404 56.287 0.035 0.000 1.724 100 K CB -0.336 32.172 32.500 0.013 0.000 2.267 100 K HN 0.415 nan 8.250 nan 0.000 0.261 101 P HA 0.252 nan 4.420 nan 0.000 0.278 101 P C -0.303 176.762 177.300 -0.393 0.000 1.258 101 P CA -0.643 61.930 63.100 -0.879 0.000 0.811 101 P CB 1.458 32.703 31.700 -0.758 0.000 1.063 102 C N 3.429 122.516 119.300 -0.356 0.000 2.478 102 C HA 0.237 4.634 4.460 -0.104 0.000 0.471 102 C C 0.322 175.401 174.990 0.148 0.000 1.146 102 C CA -0.892 58.098 59.018 -0.047 0.000 1.532 102 C CB -2.676 25.049 27.740 -0.025 0.000 1.622 102 C HN 0.389 nan 8.230 nan 0.000 0.568 103 N N 3.811 122.575 118.700 0.105 0.000 2.293 103 N HA -0.029 4.648 4.740 -0.104 0.000 0.253 103 N C 0.240 175.805 175.510 0.092 0.000 1.248 103 N CA 0.667 53.781 53.050 0.107 0.000 0.845 103 N CB 0.653 39.178 38.487 0.063 0.000 1.073 103 N HN 0.713 nan 8.380 nan 0.000 0.464 104 R N 2.469 122.882 120.500 -0.146 0.000 2.484 104 R HA 0.162 4.440 4.340 -0.104 0.000 0.293 104 R C -2.256 174.011 176.300 -0.054 0.000 1.023 104 R CA -1.101 54.825 56.100 -0.290 0.000 1.037 104 R CB -0.706 29.030 30.300 -0.939 0.000 0.951 104 R HN 0.352 nan 8.270 nan 0.000 0.418 105 P HA -0.119 nan 4.420 nan 0.000 0.267 105 P C -0.414 176.899 177.300 0.022 0.000 1.175 105 P CA 0.335 63.484 63.100 0.083 0.000 0.763 105 P CB 0.303 32.087 31.700 0.140 0.000 0.795 106 S N 1.407 117.119 115.700 0.019 0.000 2.573 106 S HA 0.241 4.649 4.470 -0.104 0.000 0.297 106 S C 1.683 176.284 174.600 0.001 0.000 1.280 106 S CA 1.062 59.264 58.200 0.004 0.000 1.061 106 S CB -0.454 62.752 63.200 0.009 0.000 0.812 106 S HN 0.966 nan 8.310 nan 0.000 0.500 107 G N 1.131 109.924 108.800 -0.011 0.000 2.253 107 G HA2 -0.245 3.653 3.960 -0.104 0.000 0.251 107 G HA3 -0.245 3.653 3.960 -0.104 0.000 0.251 107 G C -0.117 174.772 174.900 -0.019 0.000 0.998 107 G CA 0.293 45.387 45.100 -0.010 0.000 0.621 107 G HN 0.665 nan 8.290 nan 0.000 0.524 108 L N 1.128 122.332 121.223 -0.032 0.000 2.379 108 L HA 0.885 5.162 4.340 -0.104 0.000 0.269 108 L C 0.097 176.898 176.870 -0.116 0.000 1.084 108 L CA -0.629 54.179 54.840 -0.052 0.000 0.802 108 L CB 1.166 43.210 42.059 -0.026 0.000 1.175 108 L HN 0.318 nan 8.230 nan 0.000 0.448 109 E N 3.175 123.300 120.200 -0.124 0.000 2.429 109 E HA 0.443 4.731 4.350 -0.104 0.000 0.276 109 E C -2.588 173.892 176.600 -0.199 0.000 0.953 109 E CA -1.934 54.371 56.400 -0.158 0.000 0.787 109 E CB 1.651 31.304 29.700 -0.078 0.000 1.307 109 E HN 0.503 nan 8.360 nan 0.000 0.458 110 P HA -0.101 nan 4.420 nan 0.000 0.265 110 P C -1.245 175.944 177.300 -0.185 0.000 1.187 110 P CA 0.346 63.242 63.100 -0.341 0.000 0.766 110 P CB 0.391 31.821 31.700 -0.451 0.000 0.820 111 Q N 3.232 122.925 119.800 -0.179 0.000 2.256 111 Q HA 0.562 4.839 4.340 -0.104 0.000 0.257 111 Q C -2.665 173.250 176.000 -0.142 0.000 0.936 111 Q CA -2.541 53.183 55.803 -0.133 0.000 0.903 111 Q CB 1.031 29.710 28.738 -0.098 0.000 1.263 111 Q HN 0.244 nan 8.270 nan 0.000 0.440 112 P HA 0.100 nan 4.420 nan 0.000 0.269 112 P C -0.188 177.004 177.300 -0.181 0.000 1.252 112 P CA 0.237 63.163 63.100 -0.289 0.000 0.780 112 P CB 0.824 31.989 31.700 -0.892 0.000 0.829 113 G N 1.819 110.568 108.800 -0.085 0.000 2.509 113 G HA2 0.184 4.081 3.960 -0.104 0.000 0.269 113 G HA3 0.184 4.081 3.960 -0.104 0.000 0.269 113 G C 1.117 175.976 174.900 -0.070 0.000 1.416 113 G CA -0.577 44.466 45.100 -0.094 0.000 1.052 113 G HN 0.223 nan 8.290 nan 0.000 0.542 114 V N -0.463 119.379 119.914 -0.119 0.000 2.379 114 V HA -0.083 3.975 4.120 -0.104 0.000 0.245 114 V C 2.479 178.662 176.094 0.148 0.000 1.044 114 V CA 1.427 63.704 62.300 -0.039 0.000 1.036 114 V CB -0.904 30.869 31.823 -0.083 0.000 0.664 114 V HN 0.587 nan 8.190 nan 0.000 0.453 115 F N 0.289 120.303 119.950 0.106 0.000 2.250 115 F HA -0.213 4.251 4.527 -0.106 0.000 0.301 115 F C 2.341 178.197 175.800 0.093 0.000 1.077 115 F CA 1.002 59.069 58.000 0.112 0.000 1.348 115 F CB -0.191 38.850 39.000 0.068 0.000 1.040 115 F HN 0.259 nan 8.300 nan 0.000 0.509 116 D N -0.324 120.232 120.400 0.260 0.000 2.277 116 D HA -0.096 4.482 4.640 -0.104 0.000 0.208 116 D C 2.066 178.487 176.300 0.202 0.000 0.962 116 D CA 0.882 55.011 54.000 0.215 0.000 0.865 116 D CB -0.209 40.702 40.800 0.185 0.000 0.939 116 D HN 0.320 nan 8.370 nan 0.000 0.510 117 C N 0.377 119.779 119.300 0.169 0.000 2.475 117 C HA 0.008 4.405 4.460 -0.104 0.000 0.279 117 C C 2.595 177.647 174.990 0.102 0.000 1.322 117 C CA -0.325 58.771 59.018 0.130 0.000 1.734 117 C CB -0.864 26.922 27.740 0.077 0.000 2.005 117 C HN 0.267 nan 8.230 nan 0.000 0.495 118 L N 1.804 123.111 121.223 0.140 0.000 2.012 118 L HA -0.122 4.155 4.340 -0.104 0.000 0.210 118 L C 2.704 179.605 176.870 0.052 0.000 1.073 118 L CA 1.843 56.745 54.840 0.104 0.000 0.748 118 L CB -0.760 41.437 42.059 0.229 0.000 0.891 118 L HN 0.251 nan 8.230 nan 0.000 0.431 119 R N -0.515 120.037 120.500 0.088 0.000 2.091 119 R HA -0.216 4.061 4.340 -0.104 0.000 0.238 119 R C 2.057 178.391 176.300 0.057 0.000 1.136 119 R CA 1.834 57.971 56.100 0.061 0.000 0.959 119 R CB -0.701 29.651 30.300 0.087 0.000 0.856 119 R HN 0.581 nan 8.270 nan 0.000 0.437 120 D N 0.285 120.729 120.400 0.073 0.000 2.117 120 D HA -0.105 4.473 4.640 -0.104 0.000 0.198 120 D C 1.901 178.229 176.300 0.047 0.000 0.982 120 D CA 1.329 55.367 54.000 0.062 0.000 0.828 120 D CB 0.044 40.880 40.800 0.060 0.000 0.967 120 D HN 0.210 nan 8.370 nan 0.000 0.464 121 A N 1.091 123.929 122.820 0.029 0.000 1.865 121 A HA -0.209 4.048 4.320 -0.104 0.000 0.217 121 A C 2.424 180.000 177.584 -0.012 0.000 1.191 121 A CA 2.537 54.575 52.037 0.002 0.000 0.623 121 A CB -1.019 17.965 19.000 -0.027 0.000 0.826 121 A HN 0.568 nan 8.150 nan 0.000 0.444 122 M N -1.312 118.255 119.600 -0.055 0.000 2.319 122 M HA 0.036 4.453 4.480 -0.104 0.000 0.265 122 M C 1.937 178.269 176.300 0.053 0.000 1.068 122 M CA 1.903 57.144 55.300 -0.098 0.000 1.118 122 M CB -0.632 31.800 32.600 -0.280 0.000 1.395 122 M HN 0.128 nan 8.290 nan 0.000 0.435 123 V N 1.170 121.130 119.914 0.077 0.000 2.379 123 V HA -0.195 3.862 4.120 -0.104 0.000 0.245 123 V C 2.708 178.925 176.094 0.205 0.000 1.044 123 V CA 2.056 64.450 62.300 0.157 0.000 1.036 123 V CB -0.542 31.354 31.823 0.122 0.000 0.664 123 V HN 0.684 nan 8.190 nan 0.000 0.453 124 R N -0.207 120.372 120.500 0.133 0.000 2.080 124 R HA -0.229 4.049 4.340 -0.104 0.000 0.236 124 R C 2.183 178.558 176.300 0.124 0.000 1.137 124 R CA 2.509 58.679 56.100 0.118 0.000 0.943 124 R CB -0.686 29.658 30.300 0.074 0.000 0.846 124 R HN 0.649 nan 8.270 nan 0.000 0.431 125 D N -0.506 119.965 120.400 0.119 0.000 2.087 125 D HA -0.238 4.340 4.640 -0.104 0.000 0.192 125 D C 1.778 178.173 176.300 0.157 0.000 0.993 125 D CA 1.563 55.639 54.000 0.127 0.000 0.828 125 D CB -0.478 40.399 40.800 0.128 0.000 0.968 125 D HN 0.348 nan 8.370 nan 0.000 0.448 126 Y N 0.769 121.140 120.300 0.118 0.000 2.069 126 Y HA -0.280 4.207 4.550 -0.104 0.000 0.278 126 Y C 2.158 178.038 175.900 -0.034 0.000 1.175 126 Y CA 2.108 60.261 58.100 0.088 0.000 1.134 126 Y CB -0.654 37.884 38.460 0.130 0.000 0.965 126 Y HN -0.075 nan 8.280 nan 0.000 0.498 127 V N 1.268 121.133 119.914 -0.082 0.000 2.223 127 V HA -0.333 3.724 4.120 -0.104 0.000 0.244 127 V C 2.550 178.591 176.094 -0.089 0.000 1.045 127 V CA 2.410 64.653 62.300 -0.094 0.000 1.000 127 V CB -0.966 31.036 31.823 0.297 0.000 0.635 127 V HN 0.435 nan 8.190 nan 0.000 0.445 128 R N -0.084 120.429 120.500 0.021 0.000 2.154 128 R HA -0.312 3.965 4.340 -0.104 0.000 0.248 128 R C 2.296 178.571 176.300 -0.042 0.000 1.155 128 R CA 2.468 58.583 56.100 0.024 0.000 0.979 128 R CB -0.210 30.117 30.300 0.044 0.000 0.869 128 R HN 0.631 nan 8.270 nan 0.000 0.452 129 Q N -1.080 118.654 119.800 -0.111 0.000 2.302 129 Q HA -0.003 4.274 4.340 -0.104 0.000 0.202 129 Q C 1.308 177.133 176.000 -0.291 0.000 0.936 129 Q CA 1.626 57.346 55.803 -0.138 0.000 0.886 129 Q CB 0.438 29.133 28.738 -0.071 0.000 0.986 129 Q HN 0.261 nan 8.270 nan 0.000 0.487 130 T N -1.067 113.143 114.554 -0.573 0.000 3.009 130 T HA 0.011 4.298 4.350 -0.104 0.000 0.258 130 T C 0.201 174.411 174.700 -0.816 0.000 1.063 130 T CA 0.685 62.230 62.100 -0.926 0.000 1.139 130 T CB 0.003 67.772 68.868 -1.832 0.000 0.890 130 T HN 0.407 nan 8.240 nan 0.000 0.471 131 W N 0.794 122.005 121.300 -0.147 0.000 2.534 131 W HA 0.430 5.027 4.660 -0.105 0.000 0.339 131 W C 0.340 176.829 176.519 -0.050 0.000 0.961 131 W CA -0.673 56.624 57.345 -0.081 0.000 1.545 131 W CB 0.002 29.423 29.460 -0.065 0.000 1.104 131 W HN 0.177 nan 8.180 nan 0.000 0.538 132 K N 0.101 120.555 120.400 0.091 0.000 3.130 132 K HA -0.237 4.020 4.320 -0.104 0.000 0.282 132 K C 0.173 176.826 176.600 0.088 0.000 1.145 132 K CA 0.496 56.823 56.287 0.066 0.000 0.831 132 K CB -1.871 30.661 32.500 0.054 0.000 1.226 132 K HN 0.007 nan 8.250 nan 0.000 0.478 133 L N 0.940 122.241 121.223 0.130 0.000 2.467 133 L HA 0.156 4.433 4.340 -0.104 0.000 0.270 133 L C 0.467 177.382 176.870 0.075 0.000 1.205 133 L CA 1.073 55.977 54.840 0.107 0.000 0.828 133 L CB 0.430 42.571 42.059 0.137 0.000 1.101 133 L HN 0.149 nan 8.230 nan 0.000 0.479 134 E N -0.524 119.709 120.200 0.056 0.000 2.447 134 E HA 0.602 4.889 4.350 -0.104 0.000 0.279 134 E C -0.067 176.554 176.600 0.035 0.000 1.053 134 E CA 0.147 56.573 56.400 0.044 0.000 0.840 134 E CB 1.330 31.052 29.700 0.037 0.000 1.409 134 E HN 0.742 nan 8.360 nan 0.000 0.461 135 G N 1.503 110.321 108.800 0.029 0.000 2.564 135 G HA2 -0.390 3.507 3.960 -0.104 0.000 0.273 135 G HA3 -0.390 3.507 3.960 -0.104 0.000 0.273 135 G C 0.871 175.785 174.900 0.022 0.000 1.242 135 G CA 0.780 45.893 45.100 0.023 0.000 0.951 135 G HN 0.608 nan 8.290 nan 0.000 0.564 136 E N 0.520 120.730 120.200 0.017 0.000 2.110 136 E HA 0.081 4.368 4.350 -0.104 0.000 0.193 136 E C 2.918 179.528 176.600 0.017 0.000 0.988 136 E CA 2.805 59.214 56.400 0.014 0.000 0.804 136 E CB -0.914 28.792 29.700 0.009 0.000 0.745 136 E HN 1.326 nan 8.360 nan 0.000 0.458 137 A N 0.612 123.443 122.820 0.017 0.000 1.917 137 A HA -0.206 4.052 4.320 -0.104 0.000 0.219 137 A C 2.238 179.841 177.584 0.030 0.000 1.182 137 A CA 1.808 53.854 52.037 0.016 0.000 0.633 137 A CB -0.942 18.067 19.000 0.016 0.000 0.819 137 A HN 0.406 nan 8.150 nan 0.000 0.448 138 L N -0.479 120.770 121.223 0.043 0.000 2.017 138 L HA -0.122 4.156 4.340 -0.104 0.000 0.208 138 L C 2.168 179.074 176.870 0.060 0.000 1.073 138 L CA 2.637 57.515 54.840 0.064 0.000 0.745 138 L CB -0.741 41.355 42.059 0.063 0.000 0.894 138 L HN 0.340 nan 8.230 nan 0.000 0.432 139 E N -0.461 119.763 120.200 0.041 0.000 2.130 139 E HA -0.232 4.056 4.350 -0.104 0.000 0.196 139 E C 2.209 178.830 176.600 0.034 0.000 0.998 139 E CA 1.178 57.598 56.400 0.033 0.000 0.806 139 E CB -0.197 29.514 29.700 0.018 0.000 0.738 139 E HN 0.526 nan 8.360 nan 0.000 0.459 140 Q N -0.633 119.185 119.800 0.030 0.000 2.020 140 Q HA 0.038 4.316 4.340 -0.104 0.000 0.198 140 Q C 2.207 178.229 176.000 0.036 0.000 0.974 140 Q CA 1.409 57.227 55.803 0.024 0.000 0.829 140 Q CB -0.614 28.130 28.738 0.010 0.000 0.894 140 Q HN 0.318 nan 8.270 nan 0.000 0.433 141 A N 0.750 123.597 122.820 0.045 0.000 2.076 141 A HA -0.155 4.102 4.320 -0.104 0.000 0.220 141 A C 2.121 179.776 177.584 0.119 0.000 1.160 141 A CA 0.913 52.990 52.037 0.068 0.000 0.653 141 A CB -0.662 18.392 19.000 0.089 0.000 0.801 141 A HN 0.313 nan 8.150 nan 0.000 0.455 142 I N -1.126 119.507 120.570 0.106 0.000 2.163 142 I HA -0.218 3.889 4.170 -0.104 0.000 0.240 142 I C 2.153 178.324 176.117 0.091 0.000 1.081 142 I CA 1.174 62.542 61.300 0.113 0.000 1.353 142 I CB -0.209 37.842 38.000 0.085 0.000 1.054 142 I HN 0.240 nan 8.210 nan 0.000 0.407 143 I N 0.062 120.670 120.570 0.063 0.000 2.286 143 I HA -0.290 3.818 4.170 -0.104 0.000 0.248 143 I C 2.703 178.853 176.117 0.055 0.000 1.115 143 I CA 1.417 62.748 61.300 0.052 0.000 1.392 143 I CB -0.481 37.540 38.000 0.035 0.000 1.065 143 I HN 0.109 nan 8.210 nan 0.000 0.418 144 S N -0.741 114.991 115.700 0.054 0.000 2.395 144 S HA -0.103 4.304 4.470 -0.104 0.000 0.225 144 S C 1.927 176.571 174.600 0.073 0.000 1.027 144 S CA 0.907 59.135 58.200 0.047 0.000 0.965 144 S CB -0.016 63.198 63.200 0.022 0.000 0.812 144 S HN 0.385 nan 8.310 nan 0.000 0.482 145 Q N 0.408 120.278 119.800 0.116 0.000 2.376 145 Q HA 0.306 4.583 4.340 -0.104 0.000 0.206 145 Q C 2.347 178.431 176.000 0.141 0.000 0.921 145 Q CA 0.796 56.703 55.803 0.173 0.000 0.911 145 Q CB -0.539 28.393 28.738 0.322 0.000 1.032 145 Q HN 0.570 nan 8.270 nan 0.000 0.510 146 A N 3.021 125.911 122.820 0.117 0.000 1.894 146 A HA -0.221 4.036 4.320 -0.104 0.000 0.220 146 A C -0.280 177.346 177.584 0.070 0.000 1.237 146 A CA 2.288 54.380 52.037 0.091 0.000 0.660 146 A CB -1.876 17.172 19.000 0.081 0.000 0.835 146 A HN 0.299 nan 8.150 nan 0.000 0.461 147 P HA -0.253 nan 4.420 nan 0.000 0.216 147 P C 1.646 178.974 177.300 0.047 0.000 1.154 147 P CA 2.058 65.191 63.100 0.056 0.000 0.865 147 P CB -0.210 31.522 31.700 0.053 0.000 0.789 148 Q N 0.101 119.935 119.800 0.057 0.000 2.033 148 Q HA -0.078 4.199 4.340 -0.104 0.000 0.196 148 Q C 2.215 178.206 176.000 -0.016 0.000 0.970 148 Q CA 1.453 57.283 55.803 0.045 0.000 0.828 148 Q CB -0.684 28.111 28.738 0.095 0.000 0.895 148 Q HN -0.064 nan 8.270 nan 0.000 0.440 149 V N 2.070 121.961 119.914 -0.038 0.000 2.278 149 V HA -0.317 3.740 4.120 -0.104 0.000 0.251 149 V C 2.407 178.439 176.094 -0.103 0.000 1.062 149 V CA 2.253 64.434 62.300 -0.198 0.000 1.038 149 V CB -0.824 30.949 31.823 -0.083 0.000 0.646 149 V HN 0.439 nan 8.190 nan 0.000 0.447 150 E N 0.364 120.553 120.200 -0.018 0.000 2.012 150 E HA -0.281 4.006 4.350 -0.104 0.000 0.197 150 E C 2.201 178.805 176.600 0.008 0.000 1.007 150 E CA 1.710 58.115 56.400 0.009 0.000 0.816 150 E CB -0.462 29.256 29.700 0.030 0.000 0.762 150 E HN 0.521 nan 8.360 nan 0.000 0.451 151 K N 0.878 121.282 120.400 0.008 0.000 2.173 151 K HA -0.177 4.080 4.320 -0.104 0.000 0.207 151 K C 2.038 178.635 176.600 -0.004 0.000 1.046 151 K CA 0.771 57.063 56.287 0.009 0.000 0.929 151 K CB -0.329 32.178 32.500 0.013 0.000 0.720 151 K HN 0.065 nan 8.250 nan 0.000 0.453 152 L N 0.271 121.473 121.223 -0.035 0.000 2.071 152 L HA 0.061 4.338 4.340 -0.104 0.000 0.201 152 L C 1.839 178.705 176.870 -0.008 0.000 1.076 152 L CA 1.335 56.138 54.840 -0.062 0.000 0.755 152 L CB -0.577 41.377 42.059 -0.176 0.000 0.915 152 L HN 0.322 nan 8.230 nan 0.000 0.445 153 I N -1.068 119.530 120.570 0.045 0.000 2.493 153 I HA 0.049 4.156 4.170 -0.104 0.000 0.254 153 I C 2.008 178.273 176.117 0.247 0.000 1.160 153 I CA 1.491 62.959 61.300 0.280 0.000 1.445 153 I CB -1.568 36.625 38.000 0.321 0.000 1.086 153 I HN 0.155 nan 8.210 nan 0.000 0.433 154 A N -0.691 122.201 122.820 0.120 0.000 2.345 154 A HA 0.338 4.596 4.320 -0.104 0.000 0.225 154 A C 1.816 179.453 177.584 0.089 0.000 1.243 154 A CA 0.725 52.825 52.037 0.105 0.000 0.875 154 A CB -0.614 18.423 19.000 0.061 0.000 0.929 154 A HN 0.450 nan 8.150 nan 0.000 0.502 155 T N -1.394 113.202 114.554 0.069 0.000 3.115 155 T HA 0.091 4.379 4.350 -0.104 0.000 0.256 155 T C 0.744 175.448 174.700 0.008 0.000 0.970 155 T CA 0.481 62.603 62.100 0.037 0.000 1.010 155 T CB 0.005 68.882 68.868 0.015 0.000 1.151 155 T HN 0.291 nan 8.240 nan 0.000 0.479 156 T N 3.538 118.083 114.554 -0.016 0.000 2.923 156 T HA 0.338 4.625 4.350 -0.104 0.000 0.304 156 T C 0.415 175.043 174.700 -0.119 0.000 1.044 156 T CA -0.029 62.021 62.100 -0.083 0.000 1.141 156 T CB 0.284 69.072 68.868 -0.135 0.000 1.023 156 T HN 0.431 nan 8.240 nan 0.000 0.533 157 A N 3.562 126.274 122.820 -0.181 0.000 2.511 157 A HA 0.145 4.402 4.320 -0.104 0.000 0.242 157 A C 1.458 178.810 177.584 -0.388 0.000 1.069 157 A CA -0.407 51.444 52.037 -0.310 0.000 0.763 157 A CB 0.022 18.844 19.000 -0.297 0.000 1.001 157 A HN 1.082 nan 8.150 nan 0.000 0.498 158 H N 0.937 119.808 119.070 -0.332 0.000 2.546 158 H HA -0.045 4.448 4.556 -0.105 0.000 0.277 158 H C 0.730 175.635 175.328 -0.705 0.000 1.004 158 H CA 1.263 57.006 56.048 -0.508 0.000 1.231 158 H CB -0.025 29.455 29.762 -0.470 0.000 1.382 158 H HN 0.802 nan 8.280 nan 0.000 0.580 159 E N 1.351 121.180 120.200 -0.617 0.000 2.331 159 E HA -0.078 4.209 4.350 -0.104 0.000 0.199 159 E C 1.786 178.261 176.600 -0.208 0.000 1.008 159 E CA 0.644 56.854 56.400 -0.318 0.000 0.843 159 E CB 0.012 29.592 29.700 -0.200 0.000 0.761 159 E HN 0.512 nan 8.360 nan 0.000 0.507 160 R N -0.630 119.682 120.500 -0.313 0.000 2.334 160 R HA 0.174 4.452 4.340 -0.104 0.000 0.216 160 R C -0.112 175.925 176.300 -0.440 0.000 0.905 160 R CA -0.074 55.844 56.100 -0.304 0.000 1.064 160 R CB 0.347 30.481 30.300 -0.276 0.000 1.046 160 R HN 0.084 nan 8.270 nan 0.000 0.508 161 M N 1.987 121.197 119.600 -0.649 0.000 2.211 161 M HA 0.149 4.566 4.480 -0.104 0.000 0.356 161 M C -1.497 174.308 176.300 -0.825 0.000 1.216 161 M CA -3.125 51.551 55.300 -1.041 0.000 1.134 161 M CB 0.471 31.884 32.600 -1.978 0.000 1.564 161 M HN -0.181 nan 8.290 nan 0.000 0.463 162 P HA -0.181 nan 4.420 nan 0.000 0.216 162 P C 1.194 178.394 177.300 -0.166 0.000 1.150 162 P CA 1.955 64.854 63.100 -0.335 0.000 0.843 162 P CB -0.321 31.252 31.700 -0.213 0.000 0.787 163 W N -2.034 119.308 121.300 0.069 0.000 3.077 163 W HA 0.129 4.727 4.660 -0.105 0.000 0.245 163 W C -0.011 176.697 176.519 0.315 0.000 1.316 163 W CA -0.759 56.653 57.345 0.112 0.000 1.537 163 W CB -1.230 28.261 29.460 0.052 0.000 1.131 163 W HN -0.098 nan 8.180 nan 0.000 0.695 164 Y N 2.837 123.277 120.300 0.232 0.000 2.341 164 Y HA 0.280 4.767 4.550 -0.104 0.000 0.340 164 Y C -0.136 175.945 175.900 0.301 0.000 0.997 164 Y CA -0.708 57.607 58.100 0.359 0.000 1.149 164 Y CB 0.266 38.767 38.460 0.068 0.000 1.171 164 Y HN -0.028 nan 8.280 nan 0.000 0.494 165 H N 4.532 123.398 119.070 -0.340 0.000 2.691 165 H HA 0.105 4.598 4.556 -0.105 0.000 0.281 165 H C 1.101 176.200 175.328 -0.382 0.000 1.121 165 H CA -0.186 55.718 56.048 -0.240 0.000 1.254 165 H CB 1.697 31.390 29.762 -0.115 0.000 1.390 165 H HN 0.829 nan 8.280 nan 0.000 0.491 166 S N 2.634 118.254 115.700 -0.133 0.000 2.422 166 S HA -0.174 4.233 4.470 -0.104 0.000 0.241 166 S C 0.690 175.298 174.600 0.014 0.000 1.076 166 S CA 1.385 59.599 58.200 0.023 0.000 1.066 166 S CB 0.080 63.369 63.200 0.148 0.000 0.890 166 S HN 0.522 nan 8.310 nan 0.000 0.465 167 S N 0.124 115.830 115.700 0.009 0.000 2.750 167 S HA 0.695 5.103 4.470 -0.104 0.000 0.276 167 S C -1.173 173.440 174.600 0.021 0.000 1.165 167 S CA -0.689 57.522 58.200 0.019 0.000 1.047 167 S CB 1.460 64.677 63.200 0.028 0.000 1.056 167 S HN 0.352 nan 8.310 nan 0.000 0.481 168 L N 1.869 123.097 121.223 0.009 0.000 2.592 168 L HA 0.466 4.743 4.340 -0.104 0.000 0.258 168 L C -0.150 176.715 176.870 -0.008 0.000 0.926 168 L CA -0.479 54.366 54.840 0.009 0.000 0.885 168 L CB 2.443 44.511 42.059 0.014 0.000 1.380 168 L HN 0.576 nan 8.230 nan 0.000 0.415 169 T N 0.471 115.018 114.554 -0.012 0.000 2.881 169 T HA 0.263 4.551 4.350 -0.104 0.000 0.278 169 T C 1.160 175.827 174.700 -0.055 0.000 0.982 169 T CA -0.159 61.922 62.100 -0.032 0.000 0.989 169 T CB 1.535 70.387 68.868 -0.025 0.000 1.058 169 T HN 0.767 nan 8.240 nan 0.000 0.529 170 R N 0.764 121.196 120.500 -0.114 0.000 2.112 170 R HA -0.154 4.124 4.340 -0.104 0.000 0.242 170 R C 1.839 178.088 176.300 -0.086 0.000 1.137 170 R CA 2.185 58.151 56.100 -0.224 0.000 0.944 170 R CB -0.253 29.858 30.300 -0.316 0.000 0.857 170 R HN 0.657 nan 8.270 nan 0.000 0.435 171 E N 0.570 120.746 120.200 -0.040 0.000 2.077 171 E HA -0.183 4.104 4.350 -0.104 0.000 0.193 171 E C 1.955 178.575 176.600 0.035 0.000 0.989 171 E CA 1.311 57.720 56.400 0.015 0.000 0.800 171 E CB -0.174 29.531 29.700 0.008 0.000 0.746 171 E HN 0.524 nan 8.360 nan 0.000 0.452 172 E N 0.641 120.852 120.200 0.018 0.000 2.058 172 E HA -0.198 4.089 4.350 -0.104 0.000 0.194 172 E C 2.040 178.659 176.600 0.032 0.000 0.997 172 E CA 1.133 57.549 56.400 0.026 0.000 0.801 172 E CB -0.127 29.584 29.700 0.018 0.000 0.746 172 E HN 0.200 nan 8.360 nan 0.000 0.450 173 A N 1.555 124.389 122.820 0.023 0.000 1.859 173 A HA -0.305 3.952 4.320 -0.104 0.000 0.217 173 A C 1.970 179.571 177.584 0.028 0.000 1.198 173 A CA 1.935 53.983 52.037 0.018 0.000 0.629 173 A CB -0.702 18.331 19.000 0.055 0.000 0.830 173 A HN 0.220 nan 8.150 nan 0.000 0.446 174 E N -0.808 119.443 120.200 0.086 0.000 2.065 174 E HA -0.256 4.032 4.350 -0.104 0.000 0.201 174 E C 2.309 178.960 176.600 0.085 0.000 1.016 174 E CA 1.377 57.803 56.400 0.042 0.000 0.818 174 E CB -0.263 29.547 29.700 0.184 0.000 0.749 174 E HN 0.354 nan 8.360 nan 0.000 0.453 175 R N 0.949 121.542 120.500 0.155 0.000 2.103 175 R HA -0.167 4.110 4.340 -0.104 0.000 0.242 175 R C 2.190 178.558 176.300 0.112 0.000 1.142 175 R CA 1.275 57.476 56.100 0.168 0.000 0.960 175 R CB -0.619 29.742 30.300 0.102 0.000 0.858 175 R HN 0.034 nan 8.270 nan 0.000 0.439 176 K N 1.047 121.479 120.400 0.053 0.000 2.097 176 K HA 0.008 4.265 4.320 -0.104 0.000 0.205 176 K C 2.147 178.749 176.600 0.003 0.000 1.050 176 K CA 1.013 57.319 56.287 0.033 0.000 0.938 176 K CB -0.327 32.186 32.500 0.022 0.000 0.718 176 K HN 0.128 nan 8.250 nan 0.000 0.442 177 L N -0.624 120.562 121.223 -0.062 0.000 2.093 177 L HA -0.144 4.133 4.340 -0.104 0.000 0.208 177 L C 1.951 178.764 176.870 -0.095 0.000 1.085 177 L CA 1.030 55.797 54.840 -0.123 0.000 0.755 177 L CB -0.429 41.491 42.059 -0.232 0.000 0.904 177 L HN 0.166 nan 8.230 nan 0.000 0.435 178 Y N -0.082 120.217 120.300 -0.002 0.000 2.293 178 Y HA -0.088 4.399 4.550 -0.104 0.000 0.291 178 Y C 1.867 177.765 175.900 -0.004 0.000 1.137 178 Y CA 0.327 58.422 58.100 -0.007 0.000 1.202 178 Y CB -0.372 38.082 38.460 -0.011 0.000 0.990 178 Y HN 0.003 nan 8.280 nan 0.000 0.537 179 S N 0.872 116.664 115.700 0.153 0.000 3.919 179 S HA 0.489 4.896 4.470 -0.104 0.000 0.245 179 S C 0.635 175.269 174.600 0.058 0.000 1.344 179 S CA 0.240 58.494 58.200 0.090 0.000 0.896 179 S CB -0.526 62.717 63.200 0.071 0.000 1.557 179 S HN 0.560 nan 8.310 nan 0.000 0.468 180 G N 1.079 109.912 108.800 0.055 0.000 2.512 180 G HA2 0.475 4.373 3.960 -0.104 0.000 0.186 180 G HA3 0.475 4.373 3.960 -0.104 0.000 0.186 180 G C 0.052 174.972 174.900 0.033 0.000 1.189 180 G CA -0.072 45.050 45.100 0.036 0.000 0.994 180 G HN 0.353 nan 8.290 nan 0.000 0.506 181 A N -0.611 122.224 122.820 0.025 0.000 2.238 181 A HA 0.389 4.646 4.320 -0.104 0.000 0.208 181 A C 1.115 178.711 177.584 0.020 0.000 1.177 181 A CA 1.312 53.362 52.037 0.022 0.000 0.804 181 A CB -0.750 18.263 19.000 0.021 0.000 0.823 181 A HN 0.826 nan 8.150 nan 0.000 0.482 182 Q N 0.968 120.783 119.800 0.025 0.000 2.388 182 Q HA -0.183 4.094 4.340 -0.104 0.000 0.346 182 Q C -0.165 175.832 176.000 -0.005 0.000 1.319 182 Q CA 0.778 56.593 55.803 0.020 0.000 1.023 182 Q CB -1.784 26.989 28.738 0.058 0.000 1.247 182 Q HN 0.795 nan 8.270 nan 0.000 0.411 183 T N -2.916 111.638 114.554 -0.001 0.000 2.829 183 T HA 0.318 4.605 4.350 -0.104 0.000 0.282 183 T C 0.024 174.714 174.700 -0.017 0.000 0.990 183 T CA -1.232 60.861 62.100 -0.013 0.000 1.028 183 T CB 1.458 70.337 68.868 0.018 0.000 0.951 183 T HN 0.005 nan 8.240 nan 0.000 0.460 184 D N 1.798 122.137 120.400 -0.103 0.000 2.658 184 D HA 0.300 4.877 4.640 -0.104 0.000 0.230 184 D C 1.571 177.899 176.300 0.048 0.000 1.118 184 D CA 2.147 56.031 54.000 -0.194 0.000 0.848 184 D CB 0.084 40.551 40.800 -0.554 0.000 1.160 184 D HN 1.098 nan 8.370 nan 0.000 0.497 185 G N 1.849 110.760 108.800 0.186 0.000 2.234 185 G HA2 -0.312 3.586 3.960 -0.104 0.000 0.235 185 G HA3 -0.312 3.586 3.960 -0.104 0.000 0.235 185 G C 0.601 175.715 174.900 0.357 0.000 0.997 185 G CA 0.230 45.540 45.100 0.350 0.000 0.623 185 G HN 0.545 nan 8.290 nan 0.000 0.514 186 K N 1.177 121.714 120.400 0.228 0.000 2.472 186 K HA 0.517 4.774 4.320 -0.104 0.000 0.280 186 K C 0.065 176.794 176.600 0.215 0.000 1.028 186 K CA 0.352 56.737 56.287 0.162 0.000 1.045 186 K CB -0.425 32.106 32.500 0.052 0.000 0.902 186 K HN 0.828 nan 8.250 nan 0.000 0.478 187 F N 2.849 122.830 119.950 0.051 0.000 2.711 187 F HA 0.712 5.177 4.527 -0.104 0.000 0.313 187 F C -1.907 173.923 175.800 0.050 0.000 1.141 187 F CA -1.533 56.486 58.000 0.032 0.000 0.941 187 F CB 0.858 39.871 39.000 0.022 0.000 1.349 187 F HN 0.245 nan 8.300 nan 0.000 0.464 188 L N 0.294 121.520 121.223 0.005 0.000 2.568 188 L HA 0.894 5.171 4.340 -0.104 0.000 0.257 188 L C -2.184 174.794 176.870 0.179 0.000 1.024 188 L CA -0.998 53.819 54.840 -0.039 0.000 0.854 188 L CB 1.705 43.529 42.059 -0.393 0.000 1.460 188 L HN 0.756 nan 8.230 nan 0.000 0.409 189 L N 1.039 122.426 121.223 0.274 0.000 2.341 189 L HA 0.933 5.210 4.340 -0.104 0.000 0.267 189 L C -0.448 176.465 176.870 0.071 0.000 1.009 189 L CA -0.269 54.732 54.840 0.268 0.000 0.819 189 L CB 2.040 44.359 42.059 0.434 0.000 1.323 189 L HN 0.919 nan 8.230 nan 0.000 0.425 190 R N 0.572 121.117 120.500 0.075 0.000 2.663 190 R HA 0.699 4.976 4.340 -0.104 0.000 0.267 190 R C -3.107 173.288 176.300 0.159 0.000 1.038 190 R CA -1.884 54.183 56.100 -0.056 0.000 0.886 190 R CB 1.247 31.524 30.300 -0.038 0.000 1.249 190 R HN 0.181 nan 8.270 nan 0.000 0.463 191 P HA 0.274 nan 4.420 nan 0.000 0.274 191 P C -0.928 176.361 177.300 -0.018 0.000 1.231 191 P CA -0.579 62.570 63.100 0.081 0.000 0.790 191 P CB 0.734 32.502 31.700 0.113 0.000 0.951 192 R N 1.012 121.445 120.500 -0.113 0.000 2.828 192 R HA 0.320 4.597 4.340 -0.104 0.000 0.264 192 R C 1.462 177.720 176.300 -0.071 0.000 1.022 192 R CA -0.870 55.192 56.100 -0.064 0.000 1.021 192 R CB 1.122 31.400 30.300 -0.037 0.000 1.163 192 R HN 0.379 nan 8.270 nan 0.000 0.494 193 K N 1.332 121.708 120.400 -0.040 0.000 2.020 193 K HA -0.164 4.093 4.320 -0.104 0.000 0.212 193 K C -0.173 176.407 176.600 -0.034 0.000 1.050 193 K CA 1.600 57.869 56.287 -0.030 0.000 0.929 193 K CB 0.048 32.536 32.500 -0.019 0.000 0.714 193 K HN 0.476 nan 8.250 nan 0.000 0.443 194 E N 1.482 121.662 120.200 -0.033 0.000 2.436 194 E HA -0.111 4.176 4.350 -0.104 0.000 0.262 194 E C -0.266 176.306 176.600 -0.047 0.000 1.063 194 E CA 0.024 56.408 56.400 -0.026 0.000 0.944 194 E CB 0.499 30.192 29.700 -0.011 0.000 0.950 194 E HN 0.246 nan 8.360 nan 0.000 0.444 195 Q N 0.957 120.743 119.800 -0.023 0.000 2.296 195 Q HA 0.135 4.412 4.340 -0.104 0.000 0.262 195 Q C 0.273 176.271 176.000 -0.004 0.000 0.981 195 Q CA 0.624 56.417 55.803 -0.017 0.000 0.905 195 Q CB 0.580 29.322 28.738 0.006 0.000 1.186 195 Q HN 0.829 nan 8.270 nan 0.000 0.399 196 G N 3.125 111.920 108.800 -0.008 0.000 2.182 196 G HA2 -0.245 3.652 3.960 -0.104 0.000 0.248 196 G HA3 -0.245 3.652 3.960 -0.104 0.000 0.248 196 G C -0.144 174.838 174.900 0.136 0.000 1.042 196 G CA 0.499 45.666 45.100 0.111 0.000 0.775 196 G HN 0.823 nan 8.290 nan 0.000 0.501 197 T N -2.471 112.030 114.554 -0.088 0.000 2.886 197 T HA 0.777 5.065 4.350 -0.104 0.000 0.292 197 T C -0.715 173.863 174.700 -0.204 0.000 1.012 197 T CA -0.922 61.196 62.100 0.029 0.000 0.982 197 T CB 2.545 71.426 68.868 0.021 0.000 1.018 197 T HN 0.573 nan 8.240 nan 0.000 0.451 198 Y N 0.183 120.576 120.300 0.156 0.000 2.669 198 Y HA 0.809 5.296 4.550 -0.104 0.000 0.335 198 Y C -0.111 175.864 175.900 0.124 0.000 1.116 198 Y CA -1.469 56.717 58.100 0.143 0.000 1.081 198 Y CB 1.950 40.502 38.460 0.152 0.000 1.297 198 Y HN 1.100 nan 8.280 nan 0.000 0.484 199 A N 1.478 124.467 122.820 0.282 0.000 2.359 199 A HA 0.647 4.905 4.320 -0.104 0.000 0.303 199 A C -1.796 175.922 177.584 0.224 0.000 1.066 199 A CA -0.662 51.505 52.037 0.216 0.000 0.730 199 A CB 0.998 20.082 19.000 0.139 0.000 1.211 199 A HN 0.789 nan 8.150 nan 0.000 0.439 200 L N 2.272 123.640 121.223 0.241 0.000 2.292 200 L HA 0.626 4.904 4.340 -0.104 0.000 0.284 200 L C -0.529 176.511 176.870 0.283 0.000 1.065 200 L CA -0.083 54.896 54.840 0.232 0.000 0.806 200 L CB 1.380 43.554 42.059 0.192 0.000 1.175 200 L HN 0.644 nan 8.230 nan 0.000 0.431 201 S N 6.134 121.974 115.700 0.235 0.000 2.659 201 S HA 0.630 5.037 4.470 -0.104 0.000 0.312 201 S C -0.823 173.859 174.600 0.136 0.000 1.114 201 S CA -0.626 57.669 58.200 0.157 0.000 1.063 201 S CB 1.456 64.758 63.200 0.171 0.000 0.996 201 S HN 0.518 nan 8.310 nan 0.000 0.478 202 L N 1.312 122.622 121.223 0.145 0.000 2.309 202 L HA 0.811 5.089 4.340 -0.104 0.000 0.261 202 L C -0.678 176.272 176.870 0.134 0.000 1.021 202 L CA -0.930 54.026 54.840 0.194 0.000 0.823 202 L CB 1.000 43.221 42.059 0.271 0.000 1.366 202 L HN 0.628 nan 8.230 nan 0.000 0.423 203 I N 0.904 121.548 120.570 0.124 0.000 2.562 203 I HA 0.641 4.748 4.170 -0.104 0.000 0.301 203 I C -1.836 174.395 176.117 0.191 0.000 1.003 203 I CA -0.786 60.571 61.300 0.095 0.000 1.127 203 I CB 1.922 39.887 38.000 -0.058 0.000 1.304 203 I HN 0.828 nan 8.210 nan 0.000 0.446 204 Y N 5.710 126.077 120.300 0.111 0.000 2.399 204 Y HA 0.486 4.973 4.550 -0.104 0.000 0.327 204 Y C 0.191 176.136 175.900 0.075 0.000 1.111 204 Y CA -0.253 57.838 58.100 -0.015 0.000 1.047 204 Y CB 1.733 40.140 38.460 -0.087 0.000 1.259 204 Y HN 0.829 nan 8.280 nan 0.000 0.434 205 G N 6.126 114.412 108.800 -0.855 0.000 2.314 205 G HA2 -0.286 3.612 3.960 -0.104 0.000 0.292 205 G HA3 -0.286 3.612 3.960 -0.104 0.000 0.292 205 G C 0.252 175.069 174.900 -0.139 0.000 1.059 205 G CA 0.445 45.230 45.100 -0.525 0.000 0.982 205 G HN 0.840 nan 8.290 nan 0.000 0.505 206 K N -2.031 118.316 120.400 -0.089 0.000 2.914 206 K HA -0.223 4.035 4.320 -0.104 0.000 0.253 206 K C 0.386 177.107 176.600 0.201 0.000 0.986 206 K CA 1.883 58.205 56.287 0.058 0.000 0.730 206 K CB -2.466 30.059 32.500 0.042 0.000 1.228 206 K HN 0.885 nan 8.250 nan 0.000 0.483 207 T N -0.223 114.415 114.554 0.140 0.000 2.893 207 T HA 0.469 4.756 4.350 -0.104 0.000 0.293 207 T C -0.086 174.552 174.700 -0.103 0.000 1.027 207 T CA -0.701 61.463 62.100 0.107 0.000 0.988 207 T CB 2.772 71.663 68.868 0.039 0.000 1.043 207 T HN -0.064 nan 8.240 nan 0.000 0.461 208 V N 3.018 122.745 119.914 -0.311 0.000 2.481 208 V HA 0.496 4.553 4.120 -0.104 0.000 0.286 208 V C -1.138 174.537 176.094 -0.697 0.000 1.042 208 V CA -0.531 61.498 62.300 -0.451 0.000 0.928 208 V CB 0.604 32.101 31.823 -0.543 0.000 0.986 208 V HN 0.798 nan 8.190 nan 0.000 0.462 209 Y N 2.769 122.857 120.300 -0.352 0.000 2.462 209 Y HA 0.608 5.095 4.550 -0.104 0.000 0.346 209 Y C 0.156 175.671 175.900 -0.642 0.000 0.976 209 Y CA -0.821 57.039 58.100 -0.400 0.000 1.044 209 Y CB 1.849 40.219 38.460 -0.149 0.000 1.230 209 Y HN 0.568 nan 8.280 nan 0.000 0.455 210 H N 2.430 121.356 119.070 -0.240 0.000 2.529 210 H HA 0.363 4.856 4.556 -0.105 0.000 0.348 210 H C -1.598 173.479 175.328 -0.418 0.000 1.079 210 H CA -0.955 54.979 56.048 -0.190 0.000 1.198 210 H CB 1.631 31.335 29.762 -0.096 0.000 1.521 210 H HN 0.660 nan 8.280 nan 0.000 0.514 211 Y N 1.450 121.865 120.300 0.191 0.000 2.376 211 Y HA 0.175 4.663 4.550 -0.104 0.000 0.340 211 Y C 0.037 176.017 175.900 0.132 0.000 0.965 211 Y CA -1.025 57.156 58.100 0.135 0.000 1.078 211 Y CB 1.854 40.367 38.460 0.087 0.000 1.193 211 Y HN 0.421 nan 8.280 nan 0.000 0.452 212 L N 4.892 126.266 121.223 0.253 0.000 2.367 212 L HA 0.506 4.783 4.340 -0.104 0.000 0.275 212 L C -1.003 175.996 176.870 0.215 0.000 1.129 212 L CA 0.099 55.059 54.840 0.199 0.000 0.839 212 L CB 0.024 42.171 42.059 0.146 0.000 1.133 212 L HN 0.528 nan 8.230 nan 0.000 0.453 213 I N 4.700 125.413 120.570 0.238 0.000 2.418 213 I HA 0.378 4.485 4.170 -0.104 0.000 0.287 213 I C -0.307 176.002 176.117 0.321 0.000 1.008 213 I CA -0.241 61.216 61.300 0.263 0.000 1.104 213 I CB 1.589 39.740 38.000 0.251 0.000 1.264 213 I HN 0.628 nan 8.210 nan 0.000 0.438 214 S N 4.917 120.772 115.700 0.259 0.000 2.568 214 S HA 0.448 4.855 4.470 -0.104 0.000 0.302 214 S C -0.707 174.005 174.600 0.186 0.000 1.082 214 S CA -0.683 57.651 58.200 0.223 0.000 1.009 214 S CB 2.140 65.419 63.200 0.131 0.000 1.069 214 S HN 0.595 nan 8.310 nan 0.000 0.500 215 Q N 1.917 121.785 119.800 0.114 0.000 2.333 215 Q HA 0.315 4.593 4.340 -0.104 0.000 0.265 215 Q C -1.138 174.825 176.000 -0.062 0.000 0.989 215 Q CA -0.761 54.992 55.803 -0.083 0.000 0.842 215 Q CB 0.692 29.328 28.738 -0.170 0.000 1.262 215 Q HN 0.751 nan 8.270 nan 0.000 0.451 216 D N 2.375 122.724 120.400 -0.085 0.000 2.411 216 D HA 0.054 4.632 4.640 -0.104 0.000 0.251 216 D C 0.508 176.771 176.300 -0.061 0.000 1.201 216 D CA -0.269 53.699 54.000 -0.054 0.000 0.996 216 D CB 0.843 41.614 40.800 -0.049 0.000 1.101 216 D HN 0.453 nan 8.370 nan 0.000 0.504 217 K N -0.187 120.189 120.400 -0.038 0.000 2.089 217 K HA -0.228 4.030 4.320 -0.104 0.000 0.210 217 K C 1.970 178.543 176.600 -0.045 0.000 1.048 217 K CA 1.812 58.079 56.287 -0.033 0.000 0.926 217 K CB -0.453 32.034 32.500 -0.021 0.000 0.714 217 K HN 0.547 nan 8.250 nan 0.000 0.448 218 A N 0.191 122.979 122.820 -0.053 0.000 2.125 218 A HA -0.004 4.253 4.320 -0.104 0.000 0.219 218 A C 1.521 179.057 177.584 -0.080 0.000 1.156 218 A CA 1.441 53.442 52.037 -0.060 0.000 0.671 218 A CB -0.496 18.467 19.000 -0.061 0.000 0.794 218 A HN 0.503 nan 8.150 nan 0.000 0.459 219 G N -1.420 107.312 108.800 -0.113 0.000 2.130 219 G HA2 -0.196 3.701 3.960 -0.104 0.000 0.216 219 G HA3 -0.196 3.701 3.960 -0.104 0.000 0.216 219 G C -0.021 174.712 174.900 -0.279 0.000 0.999 219 G CA 0.336 45.336 45.100 -0.166 0.000 0.686 219 G HN 0.591 nan 8.290 nan 0.000 0.515 220 K N -0.520 119.725 120.400 -0.258 0.000 2.208 220 K HA 0.668 4.926 4.320 -0.104 0.000 0.247 220 K C -0.474 175.956 176.600 -0.282 0.000 0.953 220 K CA -0.860 55.288 56.287 -0.231 0.000 0.837 220 K CB 1.307 33.738 32.500 -0.114 0.000 1.131 220 K HN 0.159 nan 8.250 nan 0.000 0.431 221 Y N -0.061 120.282 120.300 0.071 0.000 2.488 221 Y HA 0.521 5.009 4.550 -0.104 0.000 0.325 221 Y C 0.470 176.438 175.900 0.114 0.000 1.204 221 Y CA -0.729 57.430 58.100 0.098 0.000 1.229 221 Y CB 1.321 39.830 38.460 0.081 0.000 1.274 221 Y HN 0.735 nan 8.280 nan 0.000 0.493 222 C N 0.790 120.257 119.300 0.277 0.000 3.253 222 C HA 0.771 5.168 4.460 -0.104 0.000 0.342 222 C C -1.007 174.089 174.990 0.176 0.000 1.306 222 C CA -1.424 57.715 59.018 0.202 0.000 1.207 222 C CB -0.112 27.674 27.740 0.077 0.000 1.479 222 C HN 0.979 nan 8.230 nan 0.000 0.469 223 I N -1.058 119.601 120.570 0.149 0.000 3.062 223 I HA 0.674 4.781 4.170 -0.104 0.000 0.316 223 I C -1.838 174.342 176.117 0.106 0.000 1.041 223 I CA -2.393 58.986 61.300 0.133 0.000 1.069 223 I CB 0.593 38.654 38.000 0.100 0.000 1.300 223 I HN 0.376 nan 8.210 nan 0.000 0.518 224 P HA -0.223 nan 4.420 nan 0.000 0.217 224 P C 1.219 178.554 177.300 0.059 0.000 1.158 224 P CA 1.581 64.732 63.100 0.084 0.000 0.887 224 P CB -0.028 31.733 31.700 0.101 0.000 0.792 225 E N -1.732 118.501 120.200 0.056 0.000 2.208 225 E HA -0.205 4.082 4.350 -0.104 0.000 0.202 225 E C 1.693 178.310 176.600 0.029 0.000 1.014 225 E CA 1.792 58.216 56.400 0.040 0.000 0.819 225 E CB -0.770 28.957 29.700 0.045 0.000 0.735 225 E HN 0.399 nan 8.360 nan 0.000 0.469 226 G N 0.325 109.143 108.800 0.030 0.000 2.179 226 G HA2 -0.226 3.672 3.960 -0.104 0.000 0.220 226 G HA3 -0.226 3.672 3.960 -0.104 0.000 0.220 226 G C 0.392 175.258 174.900 -0.056 0.000 0.990 226 G CA 0.394 45.492 45.100 -0.003 0.000 0.646 226 G HN 0.239 nan 8.290 nan 0.000 0.517 227 T N 1.922 116.439 114.554 -0.061 0.000 2.870 227 T HA 0.496 4.784 4.350 -0.104 0.000 0.300 227 T C 0.298 174.715 174.700 -0.471 0.000 0.989 227 T CA 0.261 62.215 62.100 -0.244 0.000 1.139 227 T CB 1.570 70.308 68.868 -0.217 0.000 0.920 227 T HN 0.376 nan 8.240 nan 0.000 0.537 228 K N 2.017 121.995 120.400 -0.703 0.000 2.156 228 K HA 0.667 4.924 4.320 -0.104 0.000 0.254 228 K C -1.045 174.886 176.600 -1.115 0.000 0.950 228 K CA -0.579 55.325 56.287 -0.639 0.000 0.849 228 K CB 1.312 33.625 32.500 -0.313 0.000 1.100 228 K HN 0.454 nan 8.250 nan 0.000 0.434 229 F N -0.034 119.880 119.950 -0.060 0.000 2.613 229 F HA 0.189 4.654 4.527 -0.104 0.000 0.314 229 F C 0.965 176.803 175.800 0.063 0.000 1.075 229 F CA -0.933 57.034 58.000 -0.055 0.000 0.945 229 F CB 1.434 40.395 39.000 -0.065 0.000 1.310 229 F HN 0.468 nan 8.300 nan 0.000 0.467 230 D N 0.023 120.562 120.400 0.232 0.000 2.084 230 D HA -0.040 4.537 4.640 -0.104 0.000 0.196 230 D C 0.855 177.385 176.300 0.384 0.000 0.985 230 D CA 1.807 55.926 54.000 0.199 0.000 0.826 230 D CB -0.083 40.787 40.800 0.116 0.000 0.978 230 D HN 0.590 nan 8.370 nan 0.000 0.456 231 T N -2.697 112.044 114.554 0.312 0.000 2.916 231 T HA 0.479 4.766 4.350 -0.104 0.000 0.292 231 T C 1.435 176.127 174.700 -0.014 0.000 1.055 231 T CA -0.812 61.410 62.100 0.202 0.000 1.009 231 T CB 1.528 70.518 68.868 0.203 0.000 1.118 231 T HN -0.148 nan 8.240 nan 0.000 0.497 232 L N -0.107 120.942 121.223 -0.291 0.000 2.046 232 L HA -0.019 4.258 4.340 -0.104 0.000 0.208 232 L C 2.450 179.330 176.870 0.016 0.000 1.077 232 L CA 1.431 56.086 54.840 -0.309 0.000 0.747 232 L CB -0.455 41.368 42.059 -0.392 0.000 0.896 232 L HN 0.749 nan 8.230 nan 0.000 0.432 233 W N 1.372 122.728 121.300 0.093 0.000 2.315 233 W HA -0.322 4.275 4.660 -0.104 0.000 0.323 233 W C 2.576 179.072 176.519 -0.038 0.000 1.233 233 W CA 1.496 58.977 57.345 0.227 0.000 1.267 233 W CB -0.103 29.492 29.460 0.225 0.000 1.160 233 W HN 0.227 nan 8.180 nan 0.000 0.474 234 Q N -0.048 119.734 119.800 -0.031 0.000 2.077 234 Q HA -0.296 3.982 4.340 -0.104 0.000 0.206 234 Q C 2.177 177.800 176.000 -0.627 0.000 0.989 234 Q CA 2.040 57.655 55.803 -0.312 0.000 0.853 234 Q CB -0.750 27.909 28.738 -0.131 0.000 0.907 234 Q HN 0.307 nan 8.270 nan 0.000 0.418 235 L N 0.299 121.105 121.223 -0.696 0.000 2.042 235 L HA -0.156 4.121 4.340 -0.104 0.000 0.210 235 L C 2.118 178.640 176.870 -0.579 0.000 1.076 235 L CA 1.510 55.784 54.840 -0.942 0.000 0.749 235 L CB -0.562 41.219 42.059 -0.463 0.000 0.893 235 L HN 0.002 nan 8.230 nan 0.000 0.432 236 V N -0.471 119.150 119.914 -0.487 0.000 2.295 236 V HA -0.238 3.819 4.120 -0.104 0.000 0.246 236 V C 2.634 178.437 176.094 -0.485 0.000 1.049 236 V CA 1.798 63.773 62.300 -0.542 0.000 1.024 236 V CB -0.575 30.873 31.823 -0.626 0.000 0.648 236 V HN 0.432 nan 8.190 nan 0.000 0.447 237 E N -0.922 118.982 120.200 -0.493 0.000 2.268 237 E HA -0.204 4.084 4.350 -0.104 0.000 0.195 237 E C 1.842 178.244 176.600 -0.330 0.000 0.995 237 E CA 1.099 57.211 56.400 -0.481 0.000 0.836 237 E CB -0.314 28.967 29.700 -0.699 0.000 0.763 237 E HN 0.768 nan 8.360 nan 0.000 0.491 238 Y N -0.219 119.802 120.300 -0.466 0.000 2.269 238 Y HA 0.065 4.553 4.550 -0.104 0.000 0.294 238 Y C 1.618 177.343 175.900 -0.291 0.000 1.120 238 Y CA 1.000 58.897 58.100 -0.337 0.000 1.159 238 Y CB -0.009 38.185 38.460 -0.443 0.000 1.024 238 Y HN -0.036 nan 8.280 nan 0.000 0.532 239 L N 0.499 121.550 121.223 -0.287 0.000 2.456 239 L HA -0.152 4.125 4.340 -0.104 0.000 0.224 239 L C 1.874 178.493 176.870 -0.418 0.000 1.148 239 L CA 1.157 55.784 54.840 -0.356 0.000 0.825 239 L CB -0.351 41.506 42.059 -0.337 0.000 0.937 239 L HN 0.221 nan 8.230 nan 0.000 0.450 240 K N -0.309 119.852 120.400 -0.398 0.000 2.365 240 K HA 0.010 4.268 4.320 -0.104 0.000 0.197 240 K C 1.865 178.280 176.600 -0.308 0.000 1.042 240 K CA 0.607 56.697 56.287 -0.329 0.000 0.987 240 K CB 0.266 32.612 32.500 -0.257 0.000 0.779 240 K HN 0.271 nan 8.250 nan 0.000 0.484 241 L N 0.190 121.190 121.223 -0.372 0.000 2.200 241 L HA 0.035 4.312 4.340 -0.104 0.000 0.200 241 L C 0.225 176.847 176.870 -0.414 0.000 1.072 241 L CA 0.776 55.404 54.840 -0.354 0.000 0.787 241 L CB 0.310 42.164 42.059 -0.342 0.000 0.957 241 L HN -0.097 nan 8.230 nan 0.000 0.459 242 K N -0.634 119.416 120.400 -0.583 0.000 2.443 242 K HA 0.434 4.691 4.320 -0.104 0.000 0.252 242 K C 0.053 176.411 176.600 -0.403 0.000 0.933 242 K CA -0.269 55.726 56.287 -0.488 0.000 0.792 242 K CB 2.015 34.184 32.500 -0.553 0.000 1.185 242 K HN -0.113 nan 8.250 nan 0.000 0.425 243 A N 2.083 124.714 122.820 -0.315 0.000 2.255 243 A HA -0.056 4.201 4.320 -0.104 0.000 0.206 243 A C 0.098 177.553 177.584 -0.215 0.000 1.193 243 A CA 0.417 52.281 52.037 -0.289 0.000 0.794 243 A CB -0.715 18.110 19.000 -0.291 0.000 0.794 243 A HN 0.963 nan 8.150 nan 0.000 0.481 244 D N -0.247 120.069 120.400 -0.140 0.000 5.453 244 D HA 0.017 4.595 4.640 -0.104 0.000 0.184 244 D C 1.377 177.640 176.300 -0.061 0.000 1.232 244 D CA 1.907 55.890 54.000 -0.028 0.000 0.735 244 D CB -0.881 40.023 40.800 0.173 0.000 1.253 244 D HN 0.690 nan 8.370 nan 0.000 0.654 245 G N -0.139 108.601 108.800 -0.100 0.000 2.279 245 G HA2 -0.275 3.622 3.960 -0.104 0.000 0.223 245 G HA3 -0.275 3.622 3.960 -0.104 0.000 0.223 245 G C 0.482 175.265 174.900 -0.195 0.000 1.015 245 G CA -0.073 44.969 45.100 -0.097 0.000 0.621 245 G HN 0.463 nan 8.290 nan 0.000 0.506 246 L N 1.060 122.071 121.223 -0.353 0.000 2.464 246 L HA 0.448 4.725 4.340 -0.104 0.000 0.264 246 L C 2.120 178.813 176.870 -0.294 0.000 1.199 246 L CA -0.065 54.449 54.840 -0.544 0.000 0.818 246 L CB 0.784 42.508 42.059 -0.558 0.000 1.102 246 L HN 0.219 nan 8.230 nan 0.000 0.473 247 I N 0.849 121.279 120.570 -0.233 0.000 2.493 247 I HA -0.150 3.957 4.170 -0.104 0.000 0.254 247 I C -0.247 175.666 176.117 -0.339 0.000 1.160 247 I CA 1.170 62.272 61.300 -0.331 0.000 1.445 247 I CB 0.254 37.901 38.000 -0.588 0.000 1.086 247 I HN 0.526 nan 8.210 nan 0.000 0.433 248 Y N -1.245 118.814 120.300 -0.402 0.000 2.641 248 Y HA 0.303 4.791 4.550 -0.104 0.000 0.333 248 Y C -0.556 175.208 175.900 -0.227 0.000 1.174 248 Y CA -1.436 56.475 58.100 -0.316 0.000 1.057 248 Y CB 0.950 39.240 38.460 -0.284 0.000 1.322 248 Y HN -0.225 nan 8.280 nan 0.000 0.457 249 C N 4.600 123.535 119.300 -0.608 0.000 2.652 249 C HA 0.385 4.782 4.460 -0.104 0.000 0.412 249 C C 0.200 175.066 174.990 -0.207 0.000 1.294 249 C CA -0.573 58.191 59.018 -0.423 0.000 2.127 249 C CB -0.649 26.802 27.740 -0.483 0.000 2.691 249 C HN 0.581 nan 8.230 nan 0.000 0.615 250 L N 4.238 125.292 121.223 -0.282 0.000 2.453 250 L HA 0.142 4.419 4.340 -0.104 0.000 0.272 250 L C 0.859 177.669 176.870 -0.100 0.000 1.182 250 L CA 0.493 55.141 54.840 -0.320 0.000 0.858 250 L CB 0.239 41.768 42.059 -0.884 0.000 1.120 250 L HN 0.791 nan 8.230 nan 0.000 0.474 251 K N 2.068 122.573 120.400 0.176 0.000 3.248 251 K HA 0.209 4.466 4.320 -0.104 0.000 0.255 251 K C -0.124 176.703 176.600 0.378 0.000 1.395 251 K CA -0.231 56.195 56.287 0.232 0.000 1.139 251 K CB 0.036 32.677 32.500 0.235 0.000 2.091 251 K HN 0.494 nan 8.250 nan 0.000 0.408 252 E N 1.101 121.501 120.200 0.334 0.000 2.301 252 E HA 0.420 4.708 4.350 -0.104 0.000 0.275 252 E C -1.177 175.475 176.600 0.086 0.000 1.030 252 E CA -0.380 56.160 56.400 0.233 0.000 0.852 252 E CB 1.383 31.160 29.700 0.128 0.000 1.060 252 E HN 0.353 nan 8.360 nan 0.000 0.401 253 A N 3.729 126.520 122.820 -0.048 0.000 2.331 253 A HA 0.192 4.450 4.320 -0.104 0.000 0.283 253 A C -0.390 177.073 177.584 -0.202 0.000 1.142 253 A CA -0.598 51.180 52.037 -0.431 0.000 0.812 253 A CB 0.593 19.563 19.000 -0.049 0.000 1.074 253 A HN 0.746 nan 8.150 nan 0.000 0.497 254 C N 5.421 124.575 119.300 -0.244 0.000 2.289 254 C HA 0.452 4.849 4.460 -0.104 0.000 0.340 254 C C -2.242 172.818 174.990 0.116 0.000 1.152 254 C CA -1.944 57.038 59.018 -0.059 0.000 1.650 254 C CB -1.055 26.625 27.740 -0.101 0.000 2.203 254 C HN 0.719 nan 8.230 nan 0.000 0.511 255 P HA -0.087 nan 4.420 nan 0.000 0.262 255 P C -0.138 177.141 177.300 -0.035 0.000 1.151 255 P CA 0.899 64.020 63.100 0.035 0.000 0.757 255 P CB 0.390 32.091 31.700 0.002 0.000 0.754 902 S N 0.811 116.512 115.700 0.002 0.000 2.589 902 S HA 0.429 4.837 4.470 -0.104 0.000 0.256 902 S C 0.570 175.206 174.600 0.059 0.000 1.383 902 S CA 0.751 58.971 58.200 0.034 0.000 0.983 902 S CB 0.588 63.820 63.200 0.053 0.000 0.908 902 S HN 2.199 nan 8.310 nan 0.000 0.572 903 H N 0.000 119.092 119.070 0.036 0.000 2.539 903 H HA 0.000 4.493 4.556 -0.105 0.000 0.296 903 H CA 0.000 56.076 56.048 0.047 0.000 1.023 903 H CB 0.000 29.783 29.762 0.035 0.000 1.292 903 H HN 0.000 nan 8.280 nan 0.000 0.496