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 2i9l_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LAKPGASVKM ScKASGYTFT RYWMHWVKQR PGQGLEWIGY DATA SEQUENCE INPSTGYTEY NQKFKDKATL TADKSSSTVY MQLSSLTSED SAVYYcARTT DATA SEQUENCE VDGYDFAYWG QGTLVTVSAA KTTAPSVYPL APGSAAQTNS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSETVT DATA SEQUENCE cNVAHPASST KVDKKIVPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.950 176.000 -0.083 0.000 1.003 1 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 1 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 2 V N 1.642 121.448 119.914 -0.181 0.000 2.637 2 V HA 0.281 4.401 4.120 0.000 0.000 0.296 2 V C -0.188 175.776 176.094 -0.216 0.000 1.046 2 V CA 0.508 62.635 62.300 -0.288 0.000 1.066 2 V CB 1.035 32.294 31.823 -0.940 0.000 0.968 2 V HN 0.692 nan 8.190 nan 0.000 0.483 3 Q N 4.159 123.900 119.800 -0.098 0.000 2.320 3 Q HA 0.553 4.893 4.340 0.000 0.000 0.272 3 Q C -2.117 173.882 176.000 -0.003 0.000 1.023 3 Q CA -0.732 55.043 55.803 -0.047 0.000 0.855 3 Q CB 2.157 30.873 28.738 -0.038 0.000 1.367 3 Q HN 0.699 nan 8.270 nan 0.000 0.406 4 L N 3.206 124.440 121.223 0.017 0.000 2.372 4 L HA 0.416 4.756 4.340 0.000 0.000 0.273 4 L C -0.775 176.102 176.870 0.011 0.000 0.989 4 L CA -0.743 54.108 54.840 0.019 0.000 0.841 4 L CB 1.873 43.948 42.059 0.027 0.000 1.225 4 L HN 0.528 nan 8.230 nan 0.000 0.414 5 Q N 3.511 123.306 119.800 -0.009 0.000 2.390 5 Q HA 0.296 4.636 4.340 0.000 0.000 0.249 5 Q C -0.873 175.127 176.000 0.000 0.000 0.996 5 Q CA -0.104 55.697 55.803 -0.004 0.000 0.899 5 Q CB 0.997 29.725 28.738 -0.017 0.000 1.216 5 Q HN 0.460 nan 8.270 nan 0.000 0.465 6 Q N 1.564 121.374 119.800 0.017 0.000 2.259 6 Q HA 0.377 4.718 4.340 0.000 0.000 0.246 6 Q C 0.086 176.111 176.000 0.042 0.000 0.920 6 Q CA -0.437 55.389 55.803 0.039 0.000 0.895 6 Q CB 1.229 29.995 28.738 0.047 0.000 1.220 6 Q HN 0.874 nan 8.270 nan 0.000 0.439 7 S N 0.612 116.351 115.700 0.064 0.000 2.592 7 S HA 0.218 4.688 4.470 0.000 0.000 0.256 7 S C 0.623 175.242 174.600 0.033 0.000 1.369 7 S CA -0.368 57.862 58.200 0.049 0.000 0.984 7 S CB 0.264 63.504 63.200 0.067 0.000 0.919 7 S HN 0.703 nan 8.310 nan 0.000 0.576 8 G N -0.418 108.392 108.800 0.016 0.000 2.621 8 G HA2 0.540 4.500 3.960 0.000 0.000 0.271 8 G HA3 0.540 4.500 3.960 0.000 0.000 0.271 8 G C 0.329 175.229 174.900 0.000 0.000 1.236 8 G CA -0.567 44.533 45.100 -0.000 0.000 0.958 8 G HN 1.221 nan 8.290 nan 0.000 0.512 9 A N -0.769 122.043 122.820 -0.014 0.000 2.455 9 A HA 0.522 4.843 4.320 0.000 0.000 0.244 9 A C 0.286 177.860 177.584 -0.016 0.000 1.099 9 A CA 0.618 52.646 52.037 -0.015 0.000 0.786 9 A CB 0.407 19.388 19.000 -0.032 0.000 1.051 9 A HN 0.708 nan 8.150 nan 0.000 0.508 10 E N -1.060 119.132 120.200 -0.013 0.000 2.343 10 E HA 0.565 4.915 4.350 0.000 0.000 0.278 10 E C -1.802 174.792 176.600 -0.009 0.000 0.910 10 E CA -0.485 55.908 56.400 -0.012 0.000 0.757 10 E CB 1.603 31.297 29.700 -0.010 0.000 1.218 10 E HN 0.535 nan 8.360 nan 0.000 0.435 11 L N 2.980 124.202 121.223 -0.001 0.000 2.372 11 L HA 0.921 5.261 4.340 0.000 0.000 0.274 11 L C -1.514 175.380 176.870 0.039 0.000 0.988 11 L CA -0.431 54.422 54.840 0.021 0.000 0.833 11 L CB 1.098 43.176 42.059 0.032 0.000 1.236 11 L HN 0.736 nan 8.230 nan 0.000 0.410 12 A N 5.400 128.249 122.820 0.048 0.000 2.413 12 A HA 0.730 5.050 4.320 0.000 0.000 0.307 12 A C -0.996 176.624 177.584 0.060 0.000 1.087 12 A CA -0.816 51.246 52.037 0.041 0.000 0.750 12 A CB 1.736 20.746 19.000 0.016 0.000 1.296 12 A HN 0.617 nan 8.150 nan 0.000 0.423 13 K N 0.907 121.336 120.400 0.049 0.000 2.237 13 K HA 0.371 4.691 4.320 0.000 0.000 0.270 13 K C -2.669 173.955 176.600 0.041 0.000 1.015 13 K CA -1.741 54.576 56.287 0.051 0.000 0.949 13 K CB 0.148 32.670 32.500 0.036 0.000 0.976 13 K HN 0.344 nan 8.250 nan 0.000 0.472 14 P HA -0.054 nan 4.420 nan 0.000 0.267 14 P C 0.777 178.091 177.300 0.023 0.000 1.200 14 P CA 0.942 64.064 63.100 0.037 0.000 0.772 14 P CB 0.384 32.106 31.700 0.038 0.000 0.855 15 G N 0.658 109.468 108.800 0.018 0.000 2.267 15 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 15 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 15 G C 0.602 175.501 174.900 -0.001 0.000 0.998 15 G CA 0.273 45.378 45.100 0.007 0.000 0.620 15 G HN 0.851 nan 8.290 nan 0.000 0.529 16 A N -0.156 122.665 122.820 0.001 0.000 2.260 16 A HA 0.888 5.208 4.320 0.000 0.000 0.278 16 A C 0.919 178.490 177.584 -0.021 0.000 1.269 16 A CA 1.141 53.173 52.037 -0.009 0.000 0.824 16 A CB 0.557 19.556 19.000 -0.002 0.000 1.238 16 A HN 2.069 nan 8.150 nan 0.000 0.507 17 S N -2.425 113.255 115.700 -0.033 0.000 2.704 17 S HA 0.769 5.239 4.470 0.000 0.000 0.296 17 S C -0.825 173.738 174.600 -0.062 0.000 1.138 17 S CA -0.059 58.108 58.200 -0.055 0.000 0.875 17 S CB 1.196 64.357 63.200 -0.065 0.000 1.151 17 S HN 2.157 nan 8.310 nan 0.000 0.500 18 V N -0.087 119.773 119.914 -0.090 0.000 3.147 18 V HA 0.787 4.907 4.120 0.000 0.000 0.299 18 V C -2.061 173.957 176.094 -0.126 0.000 1.302 18 V CA -0.667 61.576 62.300 -0.094 0.000 1.015 18 V CB 2.186 33.954 31.823 -0.091 0.000 1.086 18 V HN 1.204 nan 8.190 nan 0.000 0.437 19 K N 5.721 126.059 120.400 -0.102 0.000 2.640 19 K HA 0.624 4.945 4.320 0.000 0.000 0.245 19 K C -0.765 175.812 176.600 -0.038 0.000 0.962 19 K CA -0.602 55.623 56.287 -0.104 0.000 0.896 19 K CB 1.451 33.889 32.500 -0.104 0.000 1.147 19 K HN 0.819 nan 8.250 nan 0.000 0.445 20 M N 1.446 121.009 119.600 -0.061 0.000 2.245 20 M HA 0.341 4.821 4.480 0.000 0.000 0.292 20 M C 0.295 176.702 176.300 0.179 0.000 1.176 20 M CA -0.471 54.857 55.300 0.046 0.000 1.035 20 M CB 1.497 34.124 32.600 0.046 0.000 1.440 20 M HN 0.675 nan 8.290 nan 0.000 0.494 21 S N -0.598 115.239 115.700 0.228 0.000 2.651 21 S HA 0.765 5.235 4.470 0.000 0.000 0.279 21 S C -1.433 173.277 174.600 0.183 0.000 1.148 21 S CA -0.969 57.331 58.200 0.167 0.000 0.837 21 S CB 2.029 65.281 63.200 0.087 0.000 1.138 21 S HN 0.941 nan 8.310 nan 0.000 0.478 22 c N 1.643 120.275 118.600 0.053 0.000 2.705 22 c HA 0.761 5.331 4.570 0.000 0.000 0.369 22 c C -1.218 172.832 174.090 -0.066 0.000 1.069 22 c CA -0.429 55.907 56.329 0.011 0.000 1.260 22 c CB 0.511 43.009 42.510 -0.020 0.000 1.764 22 c HN 1.062 nan 8.230 nan 0.000 0.469 23 K N 4.302 124.657 120.400 -0.075 0.000 2.253 23 K HA 0.780 5.100 4.320 0.000 0.000 0.277 23 K C -0.158 176.380 176.600 -0.104 0.000 1.053 23 K CA 0.049 56.261 56.287 -0.126 0.000 0.892 23 K CB 1.161 33.595 32.500 -0.109 0.000 1.102 23 K HN 0.875 nan 8.250 nan 0.000 0.469 24 A N 3.145 125.875 122.820 -0.150 0.000 2.312 24 A HA 0.766 5.086 4.320 0.000 0.000 0.328 24 A C -0.864 176.565 177.584 -0.257 0.000 1.158 24 A CA -0.261 51.715 52.037 -0.101 0.000 0.821 24 A CB 0.641 19.697 19.000 0.093 0.000 1.170 24 A HN 0.945 nan 8.150 nan 0.000 0.490 25 S N -0.519 115.039 115.700 -0.236 0.000 2.567 25 S HA 0.675 5.145 4.470 0.000 0.000 0.270 25 S C 0.181 174.661 174.600 -0.200 0.000 1.152 25 S CA 0.128 58.164 58.200 -0.273 0.000 0.835 25 S CB 0.922 64.020 63.200 -0.171 0.000 1.115 25 S HN 2.626 nan 8.310 nan 0.000 0.459 26 G N 0.106 108.798 108.800 -0.181 0.000 2.141 26 G HA2 0.010 3.970 3.960 0.000 0.000 0.231 26 G HA3 0.010 3.970 3.960 0.000 0.000 0.231 26 G C -0.322 174.597 174.900 0.032 0.000 0.984 26 G CA 0.805 45.865 45.100 -0.066 0.000 0.660 26 G HN 2.263 nan 8.290 nan 0.000 0.525 27 Y N -3.071 117.184 120.300 -0.076 0.000 2.732 27 Y HA 0.611 5.161 4.550 0.000 0.000 0.342 27 Y C -0.081 175.842 175.900 0.039 0.000 1.203 27 Y CA -0.885 57.185 58.100 -0.050 0.000 1.092 27 Y CB 0.139 38.484 38.460 -0.193 0.000 1.345 27 Y HN 0.221 nan 8.280 nan 0.000 0.458 28 T N 3.976 118.683 114.554 0.255 0.000 2.761 28 T HA 0.019 4.369 4.350 0.000 0.000 0.287 28 T C 0.650 175.521 174.700 0.285 0.000 0.931 28 T CA 0.159 62.376 62.100 0.195 0.000 1.164 28 T CB -0.133 68.868 68.868 0.220 0.000 0.876 28 T HN 0.612 nan 8.240 nan 0.000 0.534 29 F N 4.119 123.990 119.950 -0.132 0.000 2.087 29 F HA -0.203 4.324 4.527 0.000 0.000 0.299 29 F C 2.518 178.402 175.800 0.140 0.000 1.100 29 F CA 2.129 60.086 58.000 -0.072 0.000 1.226 29 F CB -0.833 38.086 39.000 -0.135 0.000 0.983 29 F HN 0.618 nan 8.300 nan 0.000 0.479 30 T N -1.991 112.591 114.554 0.046 0.000 3.160 30 T HA 0.035 4.385 4.350 0.000 0.000 0.257 30 T C 1.622 176.247 174.700 -0.126 0.000 1.147 30 T CA 0.151 62.183 62.100 -0.113 0.000 1.064 30 T CB -0.317 68.527 68.868 -0.039 0.000 0.949 30 T HN 0.148 nan 8.240 nan 0.000 0.526 31 R N -0.069 120.451 120.500 0.033 0.000 2.312 31 R HA 0.306 4.646 4.340 0.000 0.000 0.205 31 R C -0.742 175.290 176.300 -0.446 0.000 0.904 31 R CA 0.148 56.166 56.100 -0.137 0.000 1.052 31 R CB 0.066 30.378 30.300 0.020 0.000 1.014 31 R HN 0.481 nan 8.270 nan 0.000 0.503 32 Y N -1.780 118.386 120.300 -0.224 0.000 2.562 32 Y HA 0.350 4.900 4.550 0.000 0.000 0.345 32 Y C 0.085 175.850 175.900 -0.225 0.000 1.045 32 Y CA -1.713 56.267 58.100 -0.200 0.000 1.028 32 Y CB 0.892 39.288 38.460 -0.107 0.000 1.297 32 Y HN -0.155 nan 8.280 nan 0.000 0.463 33 W N 2.107 123.501 121.300 0.157 0.000 2.237 33 W HA 0.446 5.106 4.660 0.000 0.000 0.335 33 W C -0.506 176.115 176.519 0.170 0.000 1.230 33 W CA -0.541 56.896 57.345 0.153 0.000 1.253 33 W CB 1.446 31.008 29.460 0.171 0.000 1.129 33 W HN 0.377 nan 8.180 nan 0.000 0.590 34 M N 2.417 122.230 119.600 0.355 0.000 2.134 34 M HA 0.276 4.756 4.480 0.000 0.000 0.310 34 M C -0.674 175.707 176.300 0.134 0.000 0.966 34 M CA -0.044 55.365 55.300 0.182 0.000 0.922 34 M CB 0.670 33.343 32.600 0.121 0.000 1.537 34 M HN 0.244 nan 8.290 nan 0.000 0.424 35 H N 2.307 121.289 119.070 -0.147 0.000 2.533 35 H HA 0.423 4.980 4.556 0.000 0.000 0.343 35 H C -1.422 173.658 175.328 -0.413 0.000 1.160 35 H CA -0.320 55.629 56.048 -0.166 0.000 1.218 35 H CB 1.328 30.823 29.762 -0.446 0.000 1.566 35 H HN 0.654 nan 8.280 nan 0.000 0.522 36 W N 1.038 122.233 121.300 -0.174 0.000 2.736 36 W HA 0.474 5.134 4.660 0.000 0.000 0.335 36 W C -0.909 175.528 176.519 -0.137 0.000 1.059 36 W CA -0.412 56.843 57.345 -0.149 0.000 1.226 36 W CB 1.573 30.950 29.460 -0.138 0.000 1.416 36 W HN 0.148 nan 8.180 nan 0.000 0.505 37 V N 2.554 122.605 119.914 0.228 0.000 2.789 37 V HA 0.456 4.576 4.120 0.000 0.000 0.311 37 V C -0.490 175.760 176.094 0.259 0.000 1.073 37 V CA -1.568 60.888 62.300 0.259 0.000 0.921 37 V CB 1.834 33.886 31.823 0.382 0.000 1.009 37 V HN 0.440 nan 8.190 nan 0.000 0.426 38 K N 2.962 123.428 120.400 0.110 0.000 2.156 38 K HA 0.734 5.054 4.320 0.000 0.000 0.254 38 K C -0.866 175.735 176.600 0.002 0.000 0.950 38 K CA -0.582 55.624 56.287 -0.134 0.000 0.849 38 K CB 1.721 34.098 32.500 -0.204 0.000 1.100 38 K HN 0.765 nan 8.250 nan 0.000 0.434 39 Q N 3.677 123.410 119.800 -0.111 0.000 2.526 39 Q HA 0.211 4.552 4.340 0.000 0.000 0.238 39 Q C -1.387 174.591 176.000 -0.037 0.000 0.866 39 Q CA -0.601 55.212 55.803 0.017 0.000 0.801 39 Q CB 1.103 29.932 28.738 0.152 0.000 1.380 39 Q HN 0.619 nan 8.270 nan 0.000 0.446 40 R N 3.130 123.630 120.500 0.000 0.000 2.641 40 R HA 0.256 4.596 4.340 0.000 0.000 0.269 40 R C -2.283 174.032 176.300 0.025 0.000 1.074 40 R CA -1.519 54.588 56.100 0.011 0.000 1.133 40 R CB 0.035 30.362 30.300 0.044 0.000 1.029 40 R HN 0.400 nan 8.270 nan 0.000 0.488 41 P HA -0.063 nan 4.420 nan 0.000 0.258 41 P C 0.276 177.599 177.300 0.039 0.000 1.187 41 P CA 1.213 64.332 63.100 0.033 0.000 0.767 41 P CB 0.388 32.113 31.700 0.041 0.000 0.770 42 G N 1.968 110.790 108.800 0.036 0.000 2.147 42 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 42 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 42 G C -0.058 174.864 174.900 0.037 0.000 1.005 42 G CA -0.291 44.830 45.100 0.034 0.000 0.713 42 G HN 0.555 nan 8.290 nan 0.000 0.515 43 Q N -1.202 118.624 119.800 0.043 0.000 2.587 43 Q HA 0.643 4.983 4.340 0.000 0.000 0.293 43 Q C 0.729 176.763 176.000 0.056 0.000 1.083 43 Q CA -0.650 55.183 55.803 0.049 0.000 0.792 43 Q CB 1.543 30.315 28.738 0.057 0.000 1.484 43 Q HN 0.440 nan 8.270 nan 0.000 0.446 44 G N 0.097 108.936 108.800 0.064 0.000 2.621 44 G HA2 0.378 4.338 3.960 0.000 0.000 0.271 44 G HA3 0.378 4.338 3.960 0.000 0.000 0.271 44 G C -0.615 174.349 174.900 0.106 0.000 1.236 44 G CA -0.432 44.712 45.100 0.073 0.000 0.958 44 G HN 0.197 nan 8.290 nan 0.000 0.512 45 L N -0.188 121.108 121.223 0.122 0.000 2.452 45 L HA 0.426 4.766 4.340 0.000 0.000 0.267 45 L C 0.529 177.541 176.870 0.236 0.000 1.188 45 L CA 0.067 55.019 54.840 0.186 0.000 0.821 45 L CB 1.147 43.326 42.059 0.200 0.000 1.102 45 L HN 0.706 nan 8.230 nan 0.000 0.470 46 E N 1.199 121.576 120.200 0.294 0.000 2.294 46 E HA 0.123 4.473 4.350 0.000 0.000 0.272 46 E C -1.709 175.156 176.600 0.441 0.000 0.896 46 E CA -0.715 55.902 56.400 0.362 0.000 0.802 46 E CB 0.757 30.667 29.700 0.351 0.000 1.267 46 E HN 0.478 nan 8.360 nan 0.000 0.406 47 W N 6.415 127.914 121.300 0.332 0.000 2.210 47 W HA 0.200 4.860 4.660 0.000 0.000 0.330 47 W C -0.117 176.635 176.519 0.387 0.000 1.334 47 W CA 0.230 57.783 57.345 0.345 0.000 1.227 47 W CB 0.509 30.183 29.460 0.357 0.000 1.178 47 W HN 0.680 nan 8.180 nan 0.000 0.560 48 I N 3.869 124.128 120.570 -0.518 0.000 3.136 48 I HA 0.453 4.623 4.170 0.000 0.000 0.262 48 I C 1.338 176.913 176.117 -0.905 0.000 1.132 48 I CA 0.576 61.552 61.300 -0.539 0.000 1.450 48 I CB -0.251 37.425 38.000 -0.539 0.000 1.315 48 I HN 0.533 nan 8.210 nan 0.000 0.460 49 G N -0.462 107.583 108.800 -1.259 0.000 2.342 49 G HA2 0.427 4.387 3.960 0.000 0.000 0.297 49 G HA3 0.427 4.387 3.960 0.000 0.000 0.297 49 G C -2.149 172.481 174.900 -0.451 0.000 1.313 49 G CA -0.388 44.068 45.100 -1.072 0.000 0.830 49 G HN 0.132 nan 8.290 nan 0.000 0.506 50 Y N -1.237 118.811 120.300 -0.420 0.000 2.615 50 Y HA 0.877 5.427 4.550 0.000 0.000 0.341 50 Y C -1.253 174.500 175.900 -0.245 0.000 1.089 50 Y CA -1.605 56.270 58.100 -0.375 0.000 1.049 50 Y CB 1.924 39.898 38.460 -0.811 0.000 1.296 50 Y HN 0.886 nan 8.280 nan 0.000 0.470 51 I N 2.397 122.986 120.570 0.032 0.000 2.752 51 I HA 0.393 4.563 4.170 0.000 0.000 0.295 51 I C -1.790 174.482 176.117 0.258 0.000 1.219 51 I CA -0.844 60.450 61.300 -0.010 0.000 1.030 51 I CB 2.110 40.091 38.000 -0.031 0.000 1.259 51 I HN 0.875 nan 8.210 nan 0.000 0.423 52 N N 7.849 126.688 118.700 0.232 0.000 2.500 52 N HA 0.357 5.097 4.740 0.000 0.000 0.236 52 N C -2.174 173.301 175.510 -0.058 0.000 1.022 52 N CA -2.138 50.971 53.050 0.098 0.000 0.935 52 N CB 1.641 40.247 38.487 0.198 0.000 1.147 52 N HN 0.348 nan 8.380 nan 0.000 0.512 53 P HA -0.174 nan 4.420 nan 0.000 0.216 53 P C 1.374 178.568 177.300 -0.177 0.000 1.154 53 P CA 1.210 64.123 63.100 -0.312 0.000 0.865 53 P CB 0.350 31.485 31.700 -0.941 0.000 0.789 54 S N -1.784 113.796 115.700 -0.200 0.000 2.402 54 S HA -0.104 4.366 4.470 0.000 0.000 0.229 54 S C 1.701 176.280 174.600 -0.034 0.000 1.021 54 S CA 1.957 60.092 58.200 -0.108 0.000 0.974 54 S CB -0.882 62.227 63.200 -0.151 0.000 0.800 54 S HN 0.342 nan 8.310 nan 0.000 0.484 55 T N -4.091 110.458 114.554 -0.009 0.000 2.975 55 T HA 0.461 4.812 4.350 0.000 0.000 0.261 55 T C 1.439 176.187 174.700 0.080 0.000 0.984 55 T CA 0.887 63.014 62.100 0.046 0.000 0.911 55 T CB 0.306 69.217 68.868 0.072 0.000 1.127 55 T HN 0.778 nan 8.240 nan 0.000 0.514 56 G N 1.111 109.953 108.800 0.071 0.000 2.184 56 G HA2 -0.315 3.645 3.960 0.000 0.000 0.264 56 G HA3 -0.315 3.645 3.960 0.000 0.000 0.264 56 G C -0.089 174.848 174.900 0.062 0.000 0.975 56 G CA 0.179 45.316 45.100 0.062 0.000 0.642 56 G HN 0.847 nan 8.290 nan 0.000 0.536 57 Y N 2.763 123.064 120.300 0.003 0.000 2.610 57 Y HA 0.435 4.985 4.550 0.000 0.000 0.332 57 Y C 0.938 176.764 175.900 -0.124 0.000 1.201 57 Y CA 0.829 58.922 58.100 -0.012 0.000 1.465 57 Y CB 0.704 39.197 38.460 0.055 0.000 1.283 57 Y HN 0.515 nan 8.280 nan 0.000 0.563 58 T N 3.285 117.252 114.554 -0.979 0.000 2.896 58 T HA 0.560 4.910 4.350 0.000 0.000 0.297 58 T C -1.250 172.781 174.700 -1.115 0.000 1.108 58 T CA -1.129 60.379 62.100 -0.987 0.000 1.004 58 T CB 2.134 70.624 68.868 -0.630 0.000 1.159 58 T HN 0.741 nan 8.240 nan 0.000 0.499 59 E N 0.603 120.157 120.200 -1.077 0.000 2.321 59 E HA 0.487 4.837 4.350 0.000 0.000 0.281 59 E C -1.837 174.503 176.600 -0.433 0.000 0.910 59 E CA -0.757 55.344 56.400 -0.498 0.000 0.770 59 E CB 1.729 31.320 29.700 -0.183 0.000 1.225 59 E HN 0.744 nan 8.360 nan 0.000 0.417 60 Y N 1.304 121.590 120.300 -0.023 0.000 2.587 60 Y HA 0.340 4.890 4.550 0.000 0.000 0.337 60 Y C 0.653 176.643 175.900 0.150 0.000 1.065 60 Y CA -1.214 56.854 58.100 -0.052 0.000 1.126 60 Y CB 1.008 39.430 38.460 -0.064 0.000 1.279 60 Y HN 0.463 nan 8.280 nan 0.000 0.489 61 N N 1.463 120.330 118.700 0.279 0.000 2.492 61 N HA -0.068 4.672 4.740 0.000 0.000 0.262 61 N C 0.815 176.492 175.510 0.278 0.000 1.202 61 N CA 0.225 53.541 53.050 0.442 0.000 0.926 61 N CB 1.423 40.215 38.487 0.510 0.000 1.078 61 N HN 0.759 nan 8.380 nan 0.000 0.454 62 Q N 3.403 123.332 119.800 0.215 0.000 2.152 62 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 62 Q C 1.552 177.559 176.000 0.012 0.000 0.985 62 Q CA 1.830 57.697 55.803 0.107 0.000 0.863 62 Q CB -0.146 28.643 28.738 0.086 0.000 0.904 62 Q HN 0.770 nan 8.270 nan 0.000 0.422 63 K N -1.430 118.925 120.400 -0.075 0.000 2.209 63 K HA -0.132 4.189 4.320 0.000 0.000 0.204 63 K C 0.615 176.953 176.600 -0.436 0.000 1.048 63 K CA 1.190 57.291 56.287 -0.310 0.000 0.940 63 K CB -0.028 32.166 32.500 -0.511 0.000 0.729 63 K HN 0.223 nan 8.250 nan 0.000 0.451 64 F N 0.343 120.320 119.950 0.045 0.000 2.678 64 F HA 0.248 4.775 4.527 0.000 0.000 0.305 64 F C 1.690 177.441 175.800 -0.082 0.000 1.090 64 F CA -0.242 57.760 58.000 0.003 0.000 1.272 64 F CB 0.150 39.166 39.000 0.026 0.000 1.060 64 F HN -0.091 nan 8.300 nan 0.000 0.576 65 K N 0.787 121.210 120.400 0.037 0.000 2.127 65 K HA -0.247 4.073 4.320 0.000 0.000 0.212 65 K C 0.851 177.318 176.600 -0.223 0.000 1.050 65 K CA 2.339 58.544 56.287 -0.137 0.000 0.929 65 K CB -0.097 32.363 32.500 -0.067 0.000 0.715 65 K HN 0.129 nan 8.250 nan 0.000 0.457 66 D N -1.116 119.216 120.400 -0.114 0.000 2.369 66 D HA -0.000 4.640 4.640 0.000 0.000 0.211 66 D C 1.265 177.515 176.300 -0.083 0.000 1.077 66 D CA 0.430 54.363 54.000 -0.111 0.000 0.842 66 D CB 0.621 41.379 40.800 -0.070 0.000 0.947 66 D HN 0.272 nan 8.370 nan 0.000 0.509 67 K N 0.481 120.857 120.400 -0.040 0.000 2.240 67 K HA 0.238 4.558 4.320 0.000 0.000 0.202 67 K C 0.513 177.071 176.600 -0.070 0.000 1.053 67 K CA 0.208 56.493 56.287 -0.004 0.000 0.973 67 K CB 0.643 33.222 32.500 0.131 0.000 0.924 67 K HN -0.057 nan 8.250 nan 0.000 0.477 68 A N 0.388 123.156 122.820 -0.087 0.000 2.306 68 A HA 0.600 4.920 4.320 0.000 0.000 0.330 68 A C -1.032 176.444 177.584 -0.182 0.000 1.146 68 A CA -0.511 51.438 52.037 -0.146 0.000 0.827 68 A CB 1.376 20.302 19.000 -0.122 0.000 1.178 68 A HN 0.218 nan 8.150 nan 0.000 0.490 69 T N 2.283 116.759 114.554 -0.130 0.000 3.031 69 T HA 0.471 4.822 4.350 0.000 0.000 0.305 69 T C -1.055 173.616 174.700 -0.047 0.000 0.985 69 T CA -0.308 61.765 62.100 -0.045 0.000 1.008 69 T CB 0.703 69.504 68.868 -0.111 0.000 1.005 69 T HN 0.344 nan 8.240 nan 0.000 0.444 70 L N 3.885 125.140 121.223 0.053 0.000 2.307 70 L HA 0.779 5.119 4.340 0.000 0.000 0.282 70 L C 0.784 177.651 176.870 -0.004 0.000 1.051 70 L CA -0.012 54.772 54.840 -0.094 0.000 0.804 70 L CB 1.325 43.270 42.059 -0.189 0.000 1.197 70 L HN 0.898 nan 8.230 nan 0.000 0.431 71 T N -0.132 114.454 114.554 0.052 0.000 2.864 71 T HA 0.970 5.320 4.350 0.000 0.000 0.299 71 T C -0.911 173.918 174.700 0.214 0.000 1.166 71 T CA -0.870 61.304 62.100 0.123 0.000 1.007 71 T CB 2.075 71.021 68.868 0.129 0.000 1.219 71 T HN 0.746 nan 8.240 nan 0.000 0.506 72 A N 0.706 123.659 122.820 0.221 0.000 2.520 72 A HA 0.717 5.037 4.320 0.000 0.000 0.298 72 A C -1.781 175.968 177.584 0.275 0.000 1.051 72 A CA -0.766 51.434 52.037 0.271 0.000 0.690 72 A CB 1.841 20.990 19.000 0.247 0.000 1.281 72 A HN 0.893 nan 8.150 nan 0.000 0.402 73 D N 1.373 121.938 120.400 0.275 0.000 2.441 73 D HA 0.378 5.019 4.640 0.000 0.000 0.231 73 D C 0.773 177.164 176.300 0.152 0.000 1.073 73 D CA -0.284 53.834 54.000 0.198 0.000 0.850 73 D CB 0.998 41.918 40.800 0.199 0.000 1.062 73 D HN 0.429 nan 8.370 nan 0.000 0.524 74 K N 1.061 121.587 120.400 0.210 0.000 2.097 74 K HA -0.132 4.188 4.320 0.000 0.000 0.206 74 K C 1.869 178.488 176.600 0.032 0.000 1.049 74 K CA 1.389 57.812 56.287 0.227 0.000 0.933 74 K CB 0.076 32.699 32.500 0.205 0.000 0.717 74 K HN 0.516 nan 8.250 nan 0.000 0.442 75 S N 0.337 116.045 115.700 0.013 0.000 2.419 75 S HA -0.124 4.346 4.470 0.000 0.000 0.233 75 S C 1.895 176.442 174.600 -0.089 0.000 1.016 75 S CA 1.486 59.670 58.200 -0.026 0.000 0.974 75 S CB -0.158 63.040 63.200 -0.004 0.000 0.786 75 S HN 0.290 nan 8.310 nan 0.000 0.492 76 S N -0.286 115.338 115.700 -0.127 0.000 2.539 76 S HA 0.333 4.803 4.470 0.000 0.000 0.221 76 S C 0.557 174.929 174.600 -0.380 0.000 0.987 76 S CA 0.222 58.314 58.200 -0.180 0.000 0.929 76 S CB -0.320 62.825 63.200 -0.090 0.000 0.832 76 S HN 0.409 nan 8.310 nan 0.000 0.492 77 S N 0.797 116.106 115.700 -0.651 0.000 3.631 77 S HA -0.127 4.343 4.470 0.000 0.000 0.366 77 S C -0.060 173.816 174.600 -1.208 0.000 0.993 77 S CA 1.036 58.336 58.200 -1.501 0.000 1.167 77 S CB -2.205 60.409 63.200 -0.976 0.000 0.909 77 S HN 0.915 nan 8.310 nan 0.000 0.478 78 T N 0.048 114.172 114.554 -0.717 0.000 2.909 78 T HA 0.642 4.992 4.350 0.000 0.000 0.299 78 T C -0.595 173.976 174.700 -0.215 0.000 1.073 78 T CA -0.476 61.387 62.100 -0.394 0.000 0.999 78 T CB 1.576 70.197 68.868 -0.412 0.000 1.098 78 T HN 0.094 nan 8.240 nan 0.000 0.477 79 V N 4.709 124.557 119.914 -0.110 0.000 2.555 79 V HA 0.569 4.689 4.120 0.000 0.000 0.302 79 V C -1.205 174.837 176.094 -0.087 0.000 1.038 79 V CA -0.727 61.605 62.300 0.054 0.000 0.887 79 V CB 1.322 33.355 31.823 0.350 0.000 0.991 79 V HN 0.868 nan 8.190 nan 0.000 0.434 80 Y N 3.553 123.955 120.300 0.170 0.000 2.420 80 Y HA 0.699 5.249 4.550 0.000 0.000 0.334 80 Y C 0.210 175.942 175.900 -0.279 0.000 1.094 80 Y CA -0.932 57.172 58.100 0.006 0.000 1.126 80 Y CB 1.766 40.205 38.460 -0.035 0.000 1.217 80 Y HN 0.372 nan 8.280 nan 0.000 0.462 81 M N 3.252 122.597 119.600 -0.426 0.000 2.263 81 M HA 0.284 4.764 4.480 0.000 0.000 0.295 81 M C -1.605 174.409 176.300 -0.477 0.000 1.028 81 M CA -0.480 54.320 55.300 -0.833 0.000 0.921 81 M CB 2.078 33.502 32.600 -1.961 0.000 1.601 81 M HN 0.898 nan 8.290 nan 0.000 0.440 82 Q N 5.205 124.797 119.800 -0.347 0.000 2.331 82 Q HA 0.647 4.988 4.340 0.000 0.000 0.267 82 Q C -2.048 173.799 176.000 -0.254 0.000 1.006 82 Q CA -0.610 55.039 55.803 -0.256 0.000 0.818 82 Q CB 1.996 30.628 28.738 -0.177 0.000 1.276 82 Q HN 0.785 nan 8.270 nan 0.000 0.450 83 L N 2.911 123.986 121.223 -0.248 0.000 2.317 83 L HA 0.565 4.905 4.340 0.000 0.000 0.281 83 L C -0.197 176.596 176.870 -0.129 0.000 1.024 83 L CA -0.614 54.104 54.840 -0.204 0.000 0.810 83 L CB 1.856 43.759 42.059 -0.259 0.000 1.240 83 L HN 0.770 nan 8.230 nan 0.000 0.427 84 S N -0.125 115.520 115.700 -0.092 0.000 2.638 84 S HA 0.515 4.985 4.470 0.000 0.000 0.302 84 S C -0.003 174.576 174.600 -0.036 0.000 1.096 84 S CA -0.766 57.395 58.200 -0.065 0.000 0.953 84 S CB 1.740 64.898 63.200 -0.070 0.000 1.107 84 S HN 0.563 nan 8.310 nan 0.000 0.503 85 S N 0.408 116.092 115.700 -0.027 0.000 3.405 85 S HA -0.123 4.347 4.470 0.000 0.000 0.373 85 S C 0.207 174.810 174.600 0.005 0.000 0.939 85 S CA 0.190 58.384 58.200 -0.010 0.000 1.295 85 S CB -1.947 61.247 63.200 -0.010 0.000 0.919 85 S HN 0.610 nan 8.310 nan 0.000 0.535 86 L N 1.149 122.375 121.223 0.006 0.000 2.467 86 L HA 0.459 4.800 4.340 0.000 0.000 0.270 86 L C 1.120 178.013 176.870 0.039 0.000 1.205 86 L CA 0.411 55.266 54.840 0.025 0.000 0.828 86 L CB 0.522 42.593 42.059 0.020 0.000 1.101 86 L HN 0.629 nan 8.230 nan 0.000 0.479 87 T N -3.109 111.480 114.554 0.058 0.000 2.816 87 T HA 0.186 4.536 4.350 0.000 0.000 0.299 87 T C 0.760 175.507 174.700 0.078 0.000 1.230 87 T CA -0.134 62.002 62.100 0.061 0.000 1.007 87 T CB 1.389 70.291 68.868 0.056 0.000 1.289 87 T HN 0.599 nan 8.240 nan 0.000 0.508 88 S N 0.055 115.800 115.700 0.074 0.000 2.419 88 S HA -0.135 4.335 4.470 0.000 0.000 0.235 88 S C 1.398 176.054 174.600 0.092 0.000 1.019 88 S CA 1.199 59.449 58.200 0.085 0.000 0.982 88 S CB -0.712 62.532 63.200 0.074 0.000 0.789 88 S HN 0.707 nan 8.310 nan 0.000 0.490 89 E N 1.313 121.567 120.200 0.090 0.000 2.338 89 E HA -0.049 4.301 4.350 0.000 0.000 0.197 89 E C 0.882 177.565 176.600 0.139 0.000 1.007 89 E CA 0.667 57.129 56.400 0.102 0.000 0.849 89 E CB -0.288 29.468 29.700 0.092 0.000 0.774 89 E HN 0.677 nan 8.360 nan 0.000 0.506 90 D N 0.153 120.643 120.400 0.148 0.000 2.349 90 D HA 0.009 4.649 4.640 0.000 0.000 0.215 90 D C 0.003 176.441 176.300 0.230 0.000 1.016 90 D CA 0.178 54.304 54.000 0.209 0.000 0.870 90 D CB 0.254 41.155 40.800 0.168 0.000 0.917 90 D HN -0.132 nan 8.370 nan 0.000 0.524 91 S N 0.890 116.684 115.700 0.156 0.000 2.466 91 S HA 0.449 4.920 4.470 0.000 0.000 0.286 91 S C 0.273 174.928 174.600 0.092 0.000 1.221 91 S CA -0.281 58.000 58.200 0.134 0.000 1.091 91 S CB 0.768 64.032 63.200 0.106 0.000 0.956 91 S HN 0.333 nan 8.310 nan 0.000 0.501 92 A N 3.037 125.902 122.820 0.076 0.000 2.483 92 A HA 0.662 4.983 4.320 0.000 0.000 0.294 92 A C -1.202 176.286 177.584 -0.161 0.000 1.077 92 A CA -0.624 51.356 52.037 -0.095 0.000 0.633 92 A CB 0.618 19.473 19.000 -0.242 0.000 1.318 92 A HN 0.646 nan 8.150 nan 0.000 0.455 93 V N 0.516 120.272 119.914 -0.263 0.000 2.472 93 V HA 0.698 4.818 4.120 0.000 0.000 0.290 93 V C -1.534 174.279 176.094 -0.469 0.000 1.037 93 V CA -0.379 61.765 62.300 -0.260 0.000 0.908 93 V CB 0.950 32.608 31.823 -0.274 0.000 0.985 93 V HN 0.701 nan 8.190 nan 0.000 0.454 94 Y N 6.073 126.279 120.300 -0.156 0.000 2.352 94 Y HA 0.610 5.160 4.550 0.000 0.000 0.339 94 Y C -0.565 175.294 175.900 -0.069 0.000 0.992 94 Y CA -0.390 57.711 58.100 0.001 0.000 1.100 94 Y CB 1.548 40.099 38.460 0.150 0.000 1.192 94 Y HN 0.600 nan 8.280 nan 0.000 0.458 95 Y N 1.643 122.091 120.300 0.247 0.000 2.446 95 Y HA 0.566 5.116 4.550 0.000 0.000 0.338 95 Y C 0.091 175.796 175.900 -0.326 0.000 1.055 95 Y CA -1.349 56.800 58.100 0.081 0.000 1.101 95 Y CB 1.351 39.996 38.460 0.308 0.000 1.221 95 Y HN 0.682 nan 8.280 nan 0.000 0.460 96 c N 0.661 118.958 118.600 -0.505 0.000 2.411 96 c HA 1.011 5.581 4.570 0.000 0.000 0.330 96 c C -0.137 173.573 174.090 -0.633 0.000 1.224 96 c CA -0.865 54.816 56.329 -1.079 0.000 1.770 96 c CB 0.179 41.830 42.510 -1.432 0.000 2.297 96 c HN 0.999 nan 8.230 nan 0.000 0.507 97 A N 3.033 125.415 122.820 -0.730 0.000 2.486 97 A HA 0.808 5.129 4.320 0.000 0.000 0.300 97 A C -0.665 176.672 177.584 -0.411 0.000 1.048 97 A CA -0.563 51.020 52.037 -0.757 0.000 0.696 97 A CB 1.167 19.219 19.000 -1.579 0.000 1.278 97 A HN 0.972 nan 8.150 nan 0.000 0.405 98 R N 1.234 121.609 120.500 -0.210 0.000 2.349 98 R HA 0.501 4.841 4.340 0.000 0.000 0.299 98 R C 0.485 176.807 176.300 0.037 0.000 1.027 98 R CA 0.299 56.366 56.100 -0.054 0.000 0.958 98 R CB 0.987 31.197 30.300 -0.150 0.000 1.047 98 R HN 0.944 nan 8.270 nan 0.000 0.468 99 T N 0.076 114.754 114.554 0.206 0.000 2.754 99 T HA 0.142 4.492 4.350 0.000 0.000 0.286 99 T C 0.936 175.796 174.700 0.265 0.000 0.997 99 T CA -0.544 61.711 62.100 0.258 0.000 0.982 99 T CB 0.887 69.963 68.868 0.347 0.000 1.027 99 T HN 0.656 nan 8.240 nan 0.000 0.529 100 T N -1.248 113.419 114.554 0.188 0.000 2.753 100 T HA 0.230 4.580 4.350 0.000 0.000 0.309 100 T C 1.682 176.542 174.700 0.268 0.000 1.043 100 T CA -0.270 61.937 62.100 0.179 0.000 0.964 100 T CB -0.069 68.843 68.868 0.074 0.000 1.206 100 T HN 0.401 nan 8.240 nan 0.000 0.528 101 V N 1.723 121.756 119.914 0.197 0.000 2.358 101 V HA -0.120 4.000 4.120 0.000 0.000 0.246 101 V C 2.497 178.646 176.094 0.092 0.000 1.047 101 V CA 2.253 64.601 62.300 0.079 0.000 1.035 101 V CB -1.420 30.436 31.823 0.055 0.000 0.658 101 V HN 1.047 nan 8.190 nan 0.000 0.452 102 D N 0.557 121.027 120.400 0.116 0.000 2.312 102 D HA 0.126 4.766 4.640 0.000 0.000 0.211 102 D C 1.612 177.916 176.300 0.007 0.000 0.964 102 D CA 1.014 55.091 54.000 0.128 0.000 0.877 102 D CB -0.237 40.677 40.800 0.190 0.000 0.924 102 D HN 0.502 nan 8.370 nan 0.000 0.515 103 G N -0.858 107.964 108.800 0.037 0.000 2.136 103 G HA2 -0.354 3.606 3.960 0.000 0.000 0.242 103 G HA3 -0.354 3.606 3.960 0.000 0.000 0.242 103 G C 0.387 174.955 174.900 -0.554 0.000 0.989 103 G CA 0.540 45.524 45.100 -0.194 0.000 0.682 103 G HN 0.406 nan 8.290 nan 0.000 0.522 104 Y N 0.409 120.574 120.300 -0.225 0.000 2.522 104 Y HA 0.288 4.838 4.550 0.000 0.000 0.277 104 Y C 1.315 176.950 175.900 -0.442 0.000 1.104 104 Y CA 0.544 58.447 58.100 -0.328 0.000 1.260 104 Y CB 0.655 38.951 38.460 -0.273 0.000 1.151 104 Y HN 0.225 nan 8.280 nan 0.000 0.539 105 D N -0.689 119.585 120.400 -0.210 0.000 2.350 105 D HA 0.247 4.888 4.640 0.000 0.000 0.238 105 D C -1.271 174.904 176.300 -0.208 0.000 0.989 105 D CA -0.512 53.242 54.000 -0.410 0.000 0.921 105 D CB 1.737 42.390 40.800 -0.244 0.000 1.297 105 D HN -0.231 nan 8.370 nan 0.000 0.490 106 F N 1.046 120.897 119.950 -0.165 0.000 2.368 106 F HA 0.342 4.869 4.527 0.000 0.000 0.362 106 F C 1.232 176.960 175.800 -0.120 0.000 1.137 106 F CA -1.121 56.734 58.000 -0.243 0.000 1.161 106 F CB 0.404 39.137 39.000 -0.445 0.000 1.265 106 F HN 0.390 nan 8.300 nan 0.000 0.530 107 A N 2.952 125.756 122.820 -0.027 0.000 1.930 107 A HA 0.055 4.375 4.320 0.000 0.000 0.215 107 A C -0.146 177.168 177.584 -0.450 0.000 1.176 107 A CA 1.059 52.926 52.037 -0.284 0.000 0.632 107 A CB -0.280 18.446 19.000 -0.457 0.000 0.819 107 A HN 0.531 nan 8.150 nan 0.000 0.445 108 Y N -2.771 117.542 120.300 0.022 0.000 2.462 108 Y HA 0.531 5.081 4.550 0.000 0.000 0.346 108 Y C -0.892 175.003 175.900 -0.008 0.000 0.976 108 Y CA -1.197 56.946 58.100 0.072 0.000 1.044 108 Y CB 1.181 39.614 38.460 -0.046 0.000 1.230 108 Y HN 0.295 nan 8.280 nan 0.000 0.455 109 W N 0.509 121.878 121.300 0.114 0.000 2.799 109 W HA 0.735 5.395 4.660 0.000 0.000 0.349 109 W C 0.333 176.886 176.519 0.056 0.000 1.100 109 W CA -1.259 56.105 57.345 0.032 0.000 1.174 109 W CB 1.302 30.739 29.460 -0.037 0.000 1.427 109 W HN 0.696 nan 8.180 nan 0.000 0.547 110 G N 0.646 109.622 108.800 0.293 0.000 2.543 110 G HA2 0.293 4.253 3.960 0.000 0.000 0.290 110 G HA3 0.293 4.253 3.960 0.000 0.000 0.290 110 G C 0.510 175.586 174.900 0.294 0.000 1.310 110 G CA -0.397 44.820 45.100 0.196 0.000 1.025 110 G HN 0.482 nan 8.290 nan 0.000 0.502 111 Q N -0.535 119.375 119.800 0.183 0.000 2.432 111 Q HA 0.259 4.599 4.340 0.000 0.000 0.205 111 Q C 0.872 176.957 176.000 0.142 0.000 0.945 111 Q CA 0.919 56.827 55.803 0.175 0.000 0.924 111 Q CB -0.165 28.626 28.738 0.088 0.000 1.016 111 Q HN 1.776 nan 8.270 nan 0.000 0.503 112 G N 0.073 108.903 108.800 0.051 0.000 2.663 112 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 112 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 112 G C -1.020 173.810 174.900 -0.117 0.000 1.246 112 G CA -0.317 44.620 45.100 -0.271 0.000 0.795 112 G HN 0.168 nan 8.290 nan 0.000 0.627 113 T N 1.619 116.123 114.554 -0.083 0.000 2.890 113 T HA 0.531 4.881 4.350 0.000 0.000 0.295 113 T C 0.241 174.974 174.700 0.054 0.000 0.993 113 T CA -0.472 61.644 62.100 0.026 0.000 0.979 113 T CB 1.267 70.203 68.868 0.112 0.000 0.967 113 T HN 0.738 nan 8.240 nan 0.000 0.441 114 L N 4.844 126.075 121.223 0.012 0.000 2.331 114 L HA 0.663 5.003 4.340 0.000 0.000 0.278 114 L C -0.875 176.034 176.870 0.065 0.000 1.106 114 L CA -0.343 54.511 54.840 0.023 0.000 0.824 114 L CB 0.619 42.663 42.059 -0.025 0.000 1.142 114 L HN 0.354 nan 8.230 nan 0.000 0.443 115 V N 3.439 123.428 119.914 0.125 0.000 2.540 115 V HA 0.436 4.556 4.120 0.000 0.000 0.302 115 V C -0.203 175.941 176.094 0.084 0.000 1.035 115 V CA -0.527 61.836 62.300 0.105 0.000 0.873 115 V CB 2.086 33.995 31.823 0.144 0.000 0.992 115 V HN 0.793 nan 8.190 nan 0.000 0.428 116 T N 3.858 118.435 114.554 0.039 0.000 2.792 116 T HA 0.514 4.864 4.350 0.000 0.000 0.280 116 T C -0.410 174.332 174.700 0.069 0.000 0.990 116 T CA -0.413 61.709 62.100 0.036 0.000 0.960 116 T CB 1.599 70.433 68.868 -0.056 0.000 0.939 116 T HN 0.334 nan 8.240 nan 0.000 0.439 117 V N 3.320 123.294 119.914 0.099 0.000 2.294 117 V HA 0.685 4.805 4.120 0.000 0.000 0.272 117 V C 0.097 176.274 176.094 0.138 0.000 1.027 117 V CA -0.323 62.039 62.300 0.103 0.000 0.823 117 V CB 0.798 32.675 31.823 0.089 0.000 1.030 117 V HN 0.922 nan 8.190 nan 0.000 0.457 118 S N 3.024 118.826 115.700 0.170 0.000 2.537 118 S HA 0.686 5.156 4.470 0.000 0.000 0.270 118 S C 0.706 175.401 174.600 0.159 0.000 1.142 118 S CA 0.258 58.581 58.200 0.206 0.000 0.870 118 S CB 2.114 65.561 63.200 0.413 0.000 1.112 118 S HN 0.813 nan 8.310 nan 0.000 0.466 119 A N 2.332 125.206 122.820 0.090 0.000 2.169 119 A HA 0.604 4.924 4.320 0.000 0.000 0.212 119 A C 1.196 178.792 177.584 0.020 0.000 1.153 119 A CA 0.865 52.930 52.037 0.048 0.000 0.756 119 A CB -0.848 18.163 19.000 0.018 0.000 0.813 119 A HN 1.292 nan 8.150 nan 0.000 0.471 120 A N 0.959 123.767 122.820 -0.020 0.000 2.492 120 A HA 0.401 4.721 4.320 0.000 0.000 0.236 120 A C 0.508 178.068 177.584 -0.042 0.000 1.078 120 A CA 0.178 52.095 52.037 -0.200 0.000 0.773 120 A CB 0.048 18.607 19.000 -0.734 0.000 1.023 120 A HN 0.576 nan 8.150 nan 0.000 0.504 121 K N 1.086 121.436 120.400 -0.083 0.000 2.164 121 K HA 0.496 4.816 4.320 0.000 0.000 0.258 121 K C -0.540 176.168 176.600 0.180 0.000 0.951 121 K CA -0.471 55.857 56.287 0.067 0.000 0.844 121 K CB 0.827 33.344 32.500 0.029 0.000 1.099 121 K HN 0.484 nan 8.250 nan 0.000 0.435 122 T N 1.518 116.231 114.554 0.265 0.000 2.908 122 T HA 0.004 4.354 4.350 0.000 0.000 0.325 122 T C -0.034 174.821 174.700 0.258 0.000 1.092 122 T CA 0.425 62.719 62.100 0.323 0.000 1.125 122 T CB 0.380 69.369 68.868 0.200 0.000 1.016 122 T HN 0.700 nan 8.240 nan 0.000 0.550 123 T N 0.703 115.455 114.554 0.331 0.000 3.435 123 T HA 0.531 4.881 4.350 0.000 0.000 0.344 123 T C -0.593 174.288 174.700 0.301 0.000 1.211 123 T CA -0.470 61.777 62.100 0.244 0.000 1.104 123 T CB 0.535 69.508 68.868 0.174 0.000 1.196 123 T HN 0.858 nan 8.240 nan 0.000 0.471 124 A N 6.683 129.639 122.820 0.226 0.000 2.445 124 A HA 0.656 4.976 4.320 0.000 0.000 0.242 124 A C -2.097 175.564 177.584 0.129 0.000 1.075 124 A CA -0.777 51.389 52.037 0.215 0.000 0.777 124 A CB -0.135 18.945 19.000 0.134 0.000 1.013 124 A HN 0.675 nan 8.150 nan 0.000 0.493 125 P HA 0.367 nan 4.420 nan 0.000 0.279 125 P C -0.718 176.540 177.300 -0.070 0.000 1.276 125 P CA -0.438 62.666 63.100 0.006 0.000 0.801 125 P CB 1.222 32.819 31.700 -0.171 0.000 1.127 126 S N -0.514 115.090 115.700 -0.159 0.000 2.561 126 S HA 0.398 4.868 4.470 0.000 0.000 0.303 126 S C -0.416 173.838 174.600 -0.576 0.000 1.110 126 S CA -0.608 57.379 58.200 -0.355 0.000 1.034 126 S CB 1.136 64.093 63.200 -0.404 0.000 1.010 126 S HN 0.187 nan 8.310 nan 0.000 0.482 127 V N 4.475 124.104 119.914 -0.474 0.000 2.347 127 V HA 0.430 4.550 4.120 0.000 0.000 0.280 127 V C -1.329 174.587 176.094 -0.296 0.000 1.021 127 V CA -0.587 61.498 62.300 -0.358 0.000 0.847 127 V CB -0.000 31.712 31.823 -0.185 0.000 0.990 127 V HN 0.768 nan 8.190 nan 0.000 0.444 128 Y N 5.506 125.823 120.300 0.028 0.000 2.409 128 Y HA 0.621 5.171 4.550 0.000 0.000 0.339 128 Y C -2.381 173.549 175.900 0.051 0.000 1.033 128 Y CA -3.441 54.682 58.100 0.038 0.000 1.094 128 Y CB 1.461 39.946 38.460 0.040 0.000 1.210 128 Y HN 0.434 nan 8.280 nan 0.000 0.456 129 P HA 0.375 nan 4.420 nan 0.000 0.286 129 P C -1.036 176.358 177.300 0.156 0.000 1.261 129 P CA -0.413 62.793 63.100 0.176 0.000 0.821 129 P CB 0.976 32.775 31.700 0.165 0.000 1.013 130 L N 1.951 123.256 121.223 0.137 0.000 2.324 130 L HA 0.684 5.024 4.340 0.000 0.000 0.274 130 L C 0.107 177.005 176.870 0.046 0.000 1.012 130 L CA -0.707 54.187 54.840 0.091 0.000 0.859 130 L CB 1.254 43.363 42.059 0.083 0.000 1.224 130 L HN 0.352 nan 8.230 nan 0.000 0.429 131 A N 4.503 127.364 122.820 0.068 0.000 2.325 131 A HA 0.893 5.213 4.320 0.000 0.000 0.333 131 A C -2.411 175.217 177.584 0.074 0.000 1.155 131 A CA -1.542 50.545 52.037 0.083 0.000 0.814 131 A CB 0.620 19.744 19.000 0.208 0.000 1.206 131 A HN 0.440 nan 8.150 nan 0.000 0.482 132 P HA 0.113 nan 4.420 nan 0.000 0.267 132 P C 1.334 178.680 177.300 0.076 0.000 1.201 132 P CA 0.761 63.905 63.100 0.072 0.000 0.775 132 P CB 0.471 32.236 31.700 0.108 0.000 0.854 133 G N 0.801 109.631 108.800 0.050 0.000 2.955 133 G HA2 -0.261 3.699 3.960 0.000 0.000 0.210 133 G HA3 -0.261 3.699 3.960 0.000 0.000 0.210 133 G C 0.988 175.917 174.900 0.048 0.000 1.364 133 G CA 1.800 46.925 45.100 0.041 0.000 0.788 133 G HN 0.542 nan 8.290 nan 0.000 0.715 134 S N -2.257 113.470 115.700 0.044 0.000 2.707 134 S HA 0.301 4.771 4.470 0.000 0.000 0.224 134 S C 0.970 175.591 174.600 0.035 0.000 0.931 134 S CA 0.424 58.648 58.200 0.040 0.000 1.243 134 S CB -0.344 62.873 63.200 0.028 0.000 0.949 134 S HN 0.945 nan 8.310 nan 0.000 0.384 135 A N 2.201 125.039 122.820 0.029 0.000 3.030 135 A HA 0.631 4.952 4.320 0.000 0.000 0.273 135 A C 1.412 179.014 177.584 0.031 0.000 1.841 135 A CA 0.632 52.684 52.037 0.024 0.000 1.479 135 A CB -0.850 18.161 19.000 0.019 0.000 1.048 135 A HN 0.607 nan 8.150 nan 0.000 0.612 136 A N 1.012 123.854 122.820 0.037 0.000 2.139 136 A HA -0.181 4.139 4.320 0.000 0.000 0.221 136 A C 1.561 179.166 177.584 0.035 0.000 1.159 136 A CA 1.373 53.438 52.037 0.047 0.000 0.662 136 A CB -0.330 18.695 19.000 0.043 0.000 0.796 136 A HN 0.780 nan 8.150 nan 0.000 0.463 137 Q N 1.478 121.293 119.800 0.024 0.000 3.107 137 Q HA 0.113 4.454 4.340 0.000 0.000 0.268 137 Q C -0.861 175.150 176.000 0.018 0.000 1.382 137 Q CA 0.603 56.417 55.803 0.018 0.000 0.927 137 Q CB -0.690 28.055 28.738 0.012 0.000 1.755 137 Q HN 0.440 nan 8.270 nan 0.000 0.545 138 T N 0.268 114.836 114.554 0.022 0.000 3.223 138 T HA 0.309 4.659 4.350 0.000 0.000 0.334 138 T C -0.782 173.929 174.700 0.019 0.000 0.940 138 T CA -0.991 61.120 62.100 0.019 0.000 1.272 138 T CB 0.295 69.175 68.868 0.020 0.000 0.982 138 T HN 0.603 nan 8.240 nan 0.000 0.512 139 N N 0.715 119.424 118.700 0.015 0.000 6.799 139 N HA -0.175 4.565 4.740 0.000 0.000 0.418 139 N C 0.146 175.665 175.510 0.016 0.000 0.942 139 N CA 0.861 53.919 53.050 0.013 0.000 1.476 139 N CB -1.238 37.254 38.487 0.009 0.000 0.802 139 N HN 1.070 nan 8.380 nan 0.000 0.350 140 S N -0.872 114.835 115.700 0.012 0.000 2.669 140 S HA 0.680 5.150 4.470 0.000 0.000 0.270 140 S C 0.826 175.432 174.600 0.010 0.000 1.225 140 S CA 0.146 58.354 58.200 0.012 0.000 0.991 140 S CB 1.605 64.810 63.200 0.007 0.000 0.987 140 S HN 1.056 nan 8.310 nan 0.000 0.552 141 M N -0.487 119.119 119.600 0.011 0.000 7.319 141 M HA -0.162 4.318 4.480 0.000 0.000 0.154 141 M C -1.360 174.943 176.300 0.005 0.000 0.480 141 M CA 0.722 56.021 55.300 -0.001 0.000 1.311 141 M CB -1.203 31.384 32.600 -0.021 0.000 0.421 141 M HN 1.515 nan 8.290 nan 0.000 0.241 142 V N 0.627 120.522 119.914 -0.033 0.000 2.885 142 V HA 0.536 4.656 4.120 0.000 0.000 0.254 142 V C -0.877 175.130 176.094 -0.146 0.000 1.772 142 V CA 0.230 62.500 62.300 -0.050 0.000 0.915 142 V CB 1.907 33.740 31.823 0.017 0.000 1.342 142 V HN 1.340 nan 8.190 nan 0.000 0.459 143 T N 4.819 119.279 114.554 -0.156 0.000 2.855 143 T HA 0.889 5.239 4.350 0.000 0.000 0.281 143 T C -0.844 173.693 174.700 -0.270 0.000 1.007 143 T CA -0.579 61.392 62.100 -0.216 0.000 1.009 143 T CB 1.677 70.460 68.868 -0.143 0.000 0.983 143 T HN 0.616 nan 8.240 nan 0.000 0.455 144 L N 1.513 122.515 121.223 -0.369 0.000 2.235 144 L HA 1.002 5.343 4.340 0.000 0.000 0.260 144 L C 0.785 177.535 176.870 -0.200 0.000 1.025 144 L CA -0.366 54.252 54.840 -0.369 0.000 0.836 144 L CB 1.753 43.452 42.059 -0.600 0.000 1.395 144 L HN 1.162 nan 8.230 nan 0.000 0.443 145 G N -1.744 107.039 108.800 -0.029 0.000 2.721 145 G HA2 0.581 4.541 3.960 0.000 0.000 0.296 145 G HA3 0.581 4.541 3.960 0.000 0.000 0.296 145 G C -2.120 172.997 174.900 0.361 0.000 1.383 145 G CA -0.427 44.779 45.100 0.177 0.000 0.788 145 G HN 0.664 nan 8.290 nan 0.000 0.500 146 c N -0.059 118.730 118.600 0.316 0.000 2.924 146 c HA 0.587 5.157 4.570 0.000 0.000 0.400 146 c C -1.531 172.642 174.090 0.138 0.000 1.032 146 c CA -0.692 55.759 56.329 0.204 0.000 1.236 146 c CB 0.138 42.700 42.510 0.086 0.000 1.660 146 c HN 0.903 nan 8.230 nan 0.000 0.510 147 L N 6.941 128.234 121.223 0.118 0.000 2.296 147 L HA 0.812 5.152 4.340 0.000 0.000 0.286 147 L C -0.691 176.191 176.870 0.022 0.000 1.023 147 L CA 0.026 54.930 54.840 0.107 0.000 0.812 147 L CB 1.695 43.857 42.059 0.172 0.000 1.223 147 L HN 0.504 nan 8.230 nan 0.000 0.421 148 V N 5.718 125.651 119.914 0.031 0.000 2.275 148 V HA 0.435 4.555 4.120 0.000 0.000 0.272 148 V C -0.107 176.052 176.094 0.109 0.000 1.028 148 V CA -0.661 61.631 62.300 -0.014 0.000 0.810 148 V CB 0.807 32.604 31.823 -0.043 0.000 1.043 148 V HN 0.744 nan 8.190 nan 0.000 0.453 149 K N 3.429 123.849 120.400 0.034 0.000 2.323 149 K HA 0.661 4.981 4.320 0.000 0.000 0.259 149 K C 0.283 176.948 176.600 0.108 0.000 0.947 149 K CA 0.114 56.465 56.287 0.106 0.000 0.819 149 K CB 1.552 34.123 32.500 0.120 0.000 1.109 149 K HN 0.948 nan 8.250 nan 0.000 0.429 150 G N 4.236 113.111 108.800 0.125 0.000 3.026 150 G HA2 -0.191 3.769 3.960 0.000 0.000 0.252 150 G HA3 -0.191 3.769 3.960 0.000 0.000 0.252 150 G C -1.109 173.876 174.900 0.141 0.000 1.070 150 G CA 0.141 45.282 45.100 0.068 0.000 1.183 150 G HN 0.658 nan 8.290 nan 0.000 0.571 151 Y N -1.104 119.230 120.300 0.057 0.000 2.857 151 Y HA 0.929 5.479 4.550 0.000 0.000 0.318 151 Y C -0.508 175.570 175.900 0.296 0.000 1.313 151 Y CA -3.019 55.103 58.100 0.037 0.000 1.117 151 Y CB 1.376 39.657 38.460 -0.298 0.000 1.344 151 Y HN 0.896 nan 8.280 nan 0.000 0.525 152 F N 1.156 121.307 119.950 0.335 0.000 2.648 152 F HA 0.391 4.918 4.527 0.000 0.000 0.312 152 F C -3.075 172.993 175.800 0.447 0.000 1.028 152 F CA -1.365 56.855 58.000 0.366 0.000 1.035 152 F CB 1.370 40.487 39.000 0.194 0.000 1.278 152 F HN 0.469 nan 8.300 nan 0.000 0.508 153 P HA 0.137 nan 4.420 nan 0.000 0.289 153 P C -0.013 177.234 177.300 -0.088 0.000 1.299 153 P CA 0.138 62.910 63.100 -0.546 0.000 0.766 153 P CB 0.844 32.282 31.700 -0.438 0.000 1.226 154 E N -0.474 119.504 120.200 -0.370 0.000 2.401 154 E HA -0.041 4.309 4.350 0.000 0.000 0.199 154 E C -1.530 174.993 176.600 -0.129 0.000 1.023 154 E CA 0.599 56.678 56.400 -0.535 0.000 0.859 154 E CB -2.142 27.142 29.700 -0.692 0.000 0.780 154 E HN 0.323 nan 8.360 nan 0.000 0.523 155 P HA 0.125 nan 4.420 nan 0.000 0.291 155 P C -1.352 175.972 177.300 0.039 0.000 1.340 155 P CA -0.292 62.806 63.100 -0.004 0.000 0.799 155 P CB 1.286 32.972 31.700 -0.023 0.000 0.917 156 V N 0.869 120.755 119.914 -0.047 0.000 2.925 156 V HA 0.903 5.023 4.120 0.000 0.000 0.311 156 V C -0.506 175.523 176.094 -0.108 0.000 1.104 156 V CA -0.823 61.396 62.300 -0.136 0.000 0.954 156 V CB 2.117 33.687 31.823 -0.422 0.000 1.022 156 V HN 0.505 nan 8.190 nan 0.000 0.427 157 T N 0.463 114.951 114.554 -0.111 0.000 2.841 157 T HA 0.826 5.177 4.350 0.000 0.000 0.283 157 T C -0.870 173.753 174.700 -0.128 0.000 1.000 157 T CA -0.733 61.310 62.100 -0.094 0.000 0.977 157 T CB 1.602 70.427 68.868 -0.071 0.000 0.979 157 T HN 1.052 nan 8.240 nan 0.000 0.446 158 V N 3.627 123.464 119.914 -0.128 0.000 2.483 158 V HA 0.753 4.873 4.120 0.000 0.000 0.297 158 V C 0.299 176.264 176.094 -0.216 0.000 1.027 158 V CA -0.497 61.678 62.300 -0.207 0.000 0.855 158 V CB 1.720 33.424 31.823 -0.198 0.000 0.995 158 V HN 1.324 nan 8.190 nan 0.000 0.424 159 T N 0.602 114.980 114.554 -0.293 0.000 2.916 159 T HA 0.721 5.071 4.350 0.000 0.000 0.292 159 T C -1.443 173.027 174.700 -0.384 0.000 1.064 159 T CA -0.724 61.251 62.100 -0.207 0.000 1.011 159 T CB 1.929 70.749 68.868 -0.081 0.000 1.152 159 T HN 0.413 nan 8.240 nan 0.000 0.510 160 W N 1.353 122.648 121.300 -0.008 0.000 2.411 160 W HA 0.549 5.209 4.660 0.000 0.000 0.317 160 W C 0.010 176.528 176.519 -0.002 0.000 1.030 160 W CA -0.451 56.888 57.345 -0.009 0.000 1.239 160 W CB 0.781 30.230 29.460 -0.019 0.000 1.304 160 W HN 0.809 nan 8.180 nan 0.000 0.437 161 N N 2.396 121.209 118.700 0.189 0.000 2.727 161 N HA -0.222 4.519 4.740 0.000 0.000 0.251 161 N C 0.127 175.682 175.510 0.075 0.000 1.040 161 N CA 1.456 54.581 53.050 0.125 0.000 0.712 161 N CB -1.602 36.971 38.487 0.142 0.000 0.912 161 N HN 0.565 nan 8.380 nan 0.000 0.545 162 S N -1.836 113.885 115.700 0.034 0.000 3.462 162 S HA -0.187 4.283 4.470 0.000 0.000 0.370 162 S C 1.489 176.105 174.600 0.027 0.000 1.028 162 S CA 2.109 60.316 58.200 0.012 0.000 1.119 162 S CB -1.386 61.820 63.200 0.010 0.000 0.906 162 S HN 1.442 nan 8.310 nan 0.000 0.471 163 G N -0.438 108.392 108.800 0.049 0.000 2.284 163 G HA2 -0.366 3.594 3.960 0.000 0.000 0.230 163 G HA3 -0.366 3.594 3.960 0.000 0.000 0.230 163 G C 1.116 176.056 174.900 0.066 0.000 1.021 163 G CA 0.858 45.991 45.100 0.055 0.000 0.619 163 G HN 1.582 nan 8.290 nan 0.000 0.510 164 S N -0.264 115.475 115.700 0.065 0.000 2.387 164 S HA 0.112 4.583 4.470 0.000 0.000 0.230 164 S C 1.209 175.849 174.600 0.066 0.000 1.035 164 S CA 1.587 59.822 58.200 0.058 0.000 1.014 164 S CB -0.040 63.194 63.200 0.056 0.000 0.836 164 S HN 1.352 nan 8.310 nan 0.000 0.466 165 L N 2.422 123.705 121.223 0.100 0.000 2.259 165 L HA 0.523 4.863 4.340 0.000 0.000 0.288 165 L C 0.740 177.677 176.870 0.111 0.000 1.051 165 L CA 0.323 55.216 54.840 0.090 0.000 0.824 165 L CB 1.216 43.334 42.059 0.099 0.000 1.206 165 L HN 0.360 nan 8.230 nan 0.000 0.429 166 S N 0.705 116.441 115.700 0.060 0.000 2.628 166 S HA 0.194 4.664 4.470 0.000 0.000 0.246 166 S C 0.754 175.368 174.600 0.024 0.000 1.062 166 S CA 0.118 58.357 58.200 0.065 0.000 1.028 166 S CB -0.042 63.191 63.200 0.054 0.000 0.985 166 S HN 0.557 nan 8.310 nan 0.000 0.551 167 S N 1.197 116.893 115.700 -0.008 0.000 2.580 167 S HA 0.487 4.957 4.470 0.000 0.000 0.274 167 S C 1.221 175.771 174.600 -0.083 0.000 1.329 167 S CA 0.611 58.792 58.200 -0.031 0.000 1.036 167 S CB 0.016 63.197 63.200 -0.031 0.000 0.919 167 S HN 1.627 nan 8.310 nan 0.000 0.515 168 G N 2.185 110.933 108.800 -0.087 0.000 2.356 168 G HA2 -0.177 3.784 3.960 0.000 0.000 0.296 168 G HA3 -0.177 3.784 3.960 0.000 0.000 0.296 168 G C -0.158 174.582 174.900 -0.267 0.000 1.022 168 G CA 0.427 45.422 45.100 -0.175 0.000 0.961 168 G HN 0.943 nan 8.290 nan 0.000 0.510 169 V N 0.919 120.745 119.914 -0.146 0.000 2.555 169 V HA 0.662 4.782 4.120 0.000 0.000 0.302 169 V C -0.422 175.738 176.094 0.109 0.000 1.038 169 V CA -1.063 61.186 62.300 -0.086 0.000 0.887 169 V CB 1.965 33.823 31.823 0.059 0.000 0.991 169 V HN 0.397 nan 8.190 nan 0.000 0.434 170 H N 1.479 120.519 119.070 -0.051 0.000 2.906 170 H HA 0.463 5.019 4.556 0.000 0.000 0.324 170 H C -0.304 174.880 175.328 -0.240 0.000 0.973 170 H CA -0.703 55.207 56.048 -0.230 0.000 1.321 170 H CB 1.714 31.236 29.762 -0.399 0.000 1.535 170 H HN 0.543 nan 8.280 nan 0.000 0.518 171 T N 4.860 119.367 114.554 -0.077 0.000 2.733 171 T HA 0.308 4.658 4.350 0.000 0.000 0.294 171 T C 0.209 174.827 174.700 -0.135 0.000 0.956 171 T CA -0.467 61.641 62.100 0.012 0.000 0.987 171 T CB -0.107 68.795 68.868 0.056 0.000 0.920 171 T HN 0.161 nan 8.240 nan 0.000 0.470 172 F N 3.998 124.009 119.950 0.102 0.000 2.412 172 F HA 0.364 4.891 4.527 0.000 0.000 0.348 172 F C -1.748 174.092 175.800 0.066 0.000 1.102 172 F CA -2.633 55.411 58.000 0.074 0.000 1.196 172 F CB -0.058 38.990 39.000 0.081 0.000 1.144 172 F HN 0.327 nan 8.300 nan 0.000 0.541 173 P HA 0.076 nan 4.420 nan 0.000 0.265 173 P C -0.682 176.715 177.300 0.163 0.000 1.193 173 P CA -0.073 63.107 63.100 0.134 0.000 0.765 173 P CB 0.423 32.183 31.700 0.101 0.000 0.823 174 A N 3.384 126.288 122.820 0.139 0.000 2.520 174 A HA 0.239 4.559 4.320 0.000 0.000 0.235 174 A C -0.070 177.639 177.584 0.209 0.000 1.065 174 A CA 0.202 52.344 52.037 0.175 0.000 0.764 174 A CB -0.039 19.021 19.000 0.101 0.000 1.002 174 A HN 0.394 nan 8.150 nan 0.000 0.502 175 V N 3.902 123.937 119.914 0.202 0.000 2.444 175 V HA 0.284 4.404 4.120 0.000 0.000 0.294 175 V C -0.124 176.014 176.094 0.073 0.000 1.022 175 V CA -0.567 61.818 62.300 0.141 0.000 0.850 175 V CB 1.260 33.130 31.823 0.079 0.000 0.992 175 V HN 0.856 nan 8.190 nan 0.000 0.426 176 L N 4.428 125.648 121.223 -0.004 0.000 2.439 176 L HA 0.594 4.935 4.340 0.000 0.000 0.269 176 L C -0.197 176.565 176.870 -0.180 0.000 1.179 176 L CA 0.734 55.392 54.840 -0.304 0.000 0.828 176 L CB 1.047 42.900 42.059 -0.344 0.000 1.106 176 L HN 0.842 nan 8.230 nan 0.000 0.467 177 Q N 2.388 122.057 119.800 -0.219 0.000 2.476 177 Q HA 0.302 4.642 4.340 0.000 0.000 0.236 177 Q C -0.484 175.429 176.000 -0.144 0.000 0.844 177 Q CA 0.252 55.976 55.803 -0.132 0.000 0.972 177 Q CB 1.021 29.709 28.738 -0.084 0.000 1.498 177 Q HN 0.660 nan 8.270 nan 0.000 0.454 178 S N 4.119 119.744 115.700 -0.126 0.000 3.682 178 S HA -0.167 4.304 4.470 0.000 0.000 0.354 178 S C -0.397 174.096 174.600 -0.178 0.000 1.034 178 S CA 1.145 59.270 58.200 -0.125 0.000 1.084 178 S CB -1.260 61.885 63.200 -0.093 0.000 0.903 178 S HN 0.898 nan 8.310 nan 0.000 0.470 179 D N -1.133 119.127 120.400 -0.233 0.000 2.945 179 D HA -0.198 4.442 4.640 0.000 0.000 0.225 179 D C -0.289 175.807 176.300 -0.340 0.000 1.158 179 D CA 1.341 55.132 54.000 -0.349 0.000 0.805 179 D CB -1.078 39.474 40.800 -0.413 0.000 1.098 179 D HN 0.620 nan 8.370 nan 0.000 0.426 180 L N 0.478 121.531 121.223 -0.284 0.000 2.476 180 L HA 0.345 4.685 4.340 0.000 0.000 0.269 180 L C -0.218 176.457 176.870 -0.324 0.000 0.965 180 L CA -0.896 53.819 54.840 -0.209 0.000 0.845 180 L CB 1.444 43.432 42.059 -0.118 0.000 1.259 180 L HN -0.162 nan 8.230 nan 0.000 0.403 181 Y N 1.168 121.251 120.300 -0.362 0.000 2.301 181 Y HA 0.456 5.006 4.550 0.000 0.000 0.328 181 Y C 0.623 176.220 175.900 -0.505 0.000 1.242 181 Y CA 0.052 57.823 58.100 -0.548 0.000 1.323 181 Y CB 1.654 39.522 38.460 -0.986 0.000 1.266 181 Y HN 0.369 nan 8.280 nan 0.000 0.527 182 T N 4.474 119.008 114.554 -0.033 0.000 2.928 182 T HA 0.532 4.882 4.350 0.000 0.000 0.296 182 T C -1.450 173.350 174.700 0.167 0.000 1.000 182 T CA -0.689 61.461 62.100 0.083 0.000 0.989 182 T CB 0.906 69.808 68.868 0.056 0.000 1.005 182 T HN 0.553 nan 8.240 nan 0.000 0.442 183 L N 2.720 124.088 121.223 0.241 0.000 2.393 183 L HA 0.933 5.273 4.340 0.000 0.000 0.260 183 L C -0.829 176.150 176.870 0.182 0.000 1.002 183 L CA -0.448 54.528 54.840 0.226 0.000 0.818 183 L CB 2.066 44.287 42.059 0.270 0.000 1.369 183 L HN 0.793 nan 8.230 nan 0.000 0.412 184 S N 1.627 117.458 115.700 0.217 0.000 2.618 184 S HA 0.795 5.265 4.470 0.000 0.000 0.277 184 S C -1.083 173.762 174.600 0.408 0.000 1.138 184 S CA -0.589 57.743 58.200 0.221 0.000 0.844 184 S CB 1.861 65.121 63.200 0.100 0.000 1.127 184 S HN 0.786 nan 8.310 nan 0.000 0.474 185 S N 0.516 116.457 115.700 0.402 0.000 2.546 185 S HA 0.805 5.275 4.470 0.000 0.000 0.274 185 S C -1.074 173.841 174.600 0.525 0.000 1.121 185 S CA -0.241 58.266 58.200 0.511 0.000 0.887 185 S CB 1.469 64.928 63.200 0.432 0.000 1.094 185 S HN 1.682 nan 8.310 nan 0.000 0.474 186 S N 2.303 118.270 115.700 0.446 0.000 2.526 186 S HA 0.832 5.302 4.470 0.000 0.000 0.293 186 S C -1.110 173.410 174.600 -0.135 0.000 1.092 186 S CA -0.672 57.634 58.200 0.177 0.000 0.980 186 S CB 1.497 64.837 63.200 0.233 0.000 1.048 186 S HN 1.164 nan 8.310 nan 0.000 0.483 187 V N 2.295 121.951 119.914 -0.429 0.000 2.760 187 V HA 0.767 4.887 4.120 0.000 0.000 0.309 187 V C -0.907 174.898 176.094 -0.481 0.000 1.077 187 V CA -0.045 61.879 62.300 -0.627 0.000 0.910 187 V CB 2.167 33.239 31.823 -1.251 0.000 1.008 187 V HN 1.136 nan 8.190 nan 0.000 0.424 188 T N 5.947 120.276 114.554 -0.375 0.000 2.855 188 T HA 0.810 5.160 4.350 0.000 0.000 0.281 188 T C -0.534 174.030 174.700 -0.226 0.000 1.007 188 T CA -0.199 61.737 62.100 -0.272 0.000 1.009 188 T CB 1.511 70.255 68.868 -0.207 0.000 0.983 188 T HN 1.280 nan 8.240 nan 0.000 0.455 189 V N 0.491 120.300 119.914 -0.174 0.000 3.202 189 V HA 0.782 4.902 4.120 0.000 0.000 0.306 189 V C -3.263 172.803 176.094 -0.047 0.000 1.283 189 V CA -3.151 59.084 62.300 -0.108 0.000 1.065 189 V CB 1.617 33.375 31.823 -0.109 0.000 1.079 189 V HN 0.513 nan 8.190 nan 0.000 0.448 190 P HA 0.381 nan 4.420 nan 0.000 0.275 190 P C 0.767 178.096 177.300 0.048 0.000 1.227 190 P CA 0.173 63.280 63.100 0.012 0.000 0.781 190 P CB 1.238 32.945 31.700 0.012 0.000 0.906 191 S N 1.872 117.600 115.700 0.047 0.000 2.378 191 S HA -0.246 4.224 4.470 0.000 0.000 0.229 191 S C 1.961 176.609 174.600 0.080 0.000 1.052 191 S CA 2.424 60.667 58.200 0.072 0.000 1.084 191 S CB -1.218 62.010 63.200 0.047 0.000 0.950 191 S HN 0.731 nan 8.310 nan 0.000 0.440 192 S N 1.812 117.543 115.700 0.051 0.000 2.383 192 S HA -0.176 4.294 4.470 0.000 0.000 0.229 192 S C 1.953 176.587 174.600 0.056 0.000 1.030 192 S CA 1.702 59.926 58.200 0.039 0.000 1.002 192 S CB -1.434 61.781 63.200 0.024 0.000 0.829 192 S HN 0.756 nan 8.310 nan 0.000 0.467 193 T N -4.177 110.426 114.554 0.081 0.000 3.113 193 T HA 0.098 4.449 4.350 0.000 0.000 0.263 193 T C -0.086 174.740 174.700 0.209 0.000 1.143 193 T CA 0.123 62.287 62.100 0.107 0.000 1.090 193 T CB -0.518 68.401 68.868 0.085 0.000 0.922 193 T HN 0.642 nan 8.240 nan 0.000 0.521 194 W N 0.597 121.887 121.300 -0.018 0.000 3.372 194 W HA 0.479 5.139 4.660 0.000 0.000 0.315 194 W C -2.817 173.696 176.519 -0.010 0.000 1.223 194 W CA -2.191 55.145 57.345 -0.014 0.000 1.202 194 W CB 1.600 31.045 29.460 -0.025 0.000 1.367 194 W HN -0.221 nan 8.180 nan 0.000 0.531 195 P HA -0.090 nan 4.420 nan 0.000 0.242 195 P C 1.558 178.538 177.300 -0.534 0.000 1.197 195 P CA 1.579 63.851 63.100 -1.379 0.000 0.765 195 P CB 0.176 31.097 31.700 -1.298 0.000 0.936 196 S N -0.987 114.576 115.700 -0.227 0.000 2.368 196 S HA -0.174 4.296 4.470 0.000 0.000 0.226 196 S C 1.002 175.583 174.600 -0.031 0.000 1.044 196 S CA 1.102 59.245 58.200 -0.096 0.000 1.062 196 S CB -0.751 62.429 63.200 -0.033 0.000 0.931 196 S HN 0.121 nan 8.310 nan 0.000 0.440 197 E N 2.268 122.500 120.200 0.054 0.000 2.277 197 E HA 0.300 4.651 4.350 0.000 0.000 0.274 197 E C -0.386 176.332 176.600 0.196 0.000 1.022 197 E CA -0.096 56.373 56.400 0.115 0.000 0.853 197 E CB 1.282 31.065 29.700 0.139 0.000 1.086 197 E HN 0.559 nan 8.360 nan 0.000 0.397 198 T N -1.478 113.172 114.554 0.161 0.000 2.782 198 T HA 0.312 4.662 4.350 0.000 0.000 0.298 198 T C 0.153 174.993 174.700 0.232 0.000 0.944 198 T CA -0.753 61.467 62.100 0.199 0.000 1.001 198 T CB -0.008 68.936 68.868 0.126 0.000 0.932 198 T HN 0.063 nan 8.240 nan 0.000 0.524 199 V N 4.675 124.782 119.914 0.322 0.000 2.320 199 V HA 0.422 4.542 4.120 0.000 0.000 0.265 199 V C 0.831 177.107 176.094 0.302 0.000 1.048 199 V CA -0.488 61.961 62.300 0.249 0.000 0.865 199 V CB 0.677 32.538 31.823 0.063 0.000 1.043 199 V HN 1.061 nan 8.190 nan 0.000 0.474 200 T N 4.488 119.211 114.554 0.281 0.000 2.859 200 T HA 0.305 4.656 4.350 0.000 0.000 0.281 200 T C -0.358 174.434 174.700 0.153 0.000 1.005 200 T CA -0.488 61.740 62.100 0.213 0.000 1.025 200 T CB 1.112 70.052 68.868 0.120 0.000 0.977 200 T HN 0.724 nan 8.240 nan 0.000 0.458 201 c N 5.941 124.508 118.600 -0.055 0.000 2.223 201 c HA 0.553 5.123 4.570 0.000 0.000 0.324 201 c C 0.111 173.987 174.090 -0.356 0.000 1.196 201 c CA -0.806 55.204 56.329 -0.531 0.000 1.628 201 c CB -2.141 39.951 42.510 -0.697 0.000 2.229 201 c HN 0.964 nan 8.230 nan 0.000 0.486 202 N N 3.771 122.268 118.700 -0.339 0.000 2.414 202 N HA 0.521 5.261 4.740 0.000 0.000 0.256 202 N C -0.896 174.470 175.510 -0.241 0.000 1.029 202 N CA -0.261 52.660 53.050 -0.215 0.000 0.948 202 N CB 1.408 39.811 38.487 -0.139 0.000 1.102 202 N HN 0.510 nan 8.380 nan 0.000 0.496 203 V N 1.288 121.087 119.914 -0.192 0.000 2.604 203 V HA 0.842 4.962 4.120 0.000 0.000 0.305 203 V C -0.360 175.653 176.094 -0.135 0.000 1.043 203 V CA -0.762 61.426 62.300 -0.186 0.000 0.888 203 V CB 1.541 33.243 31.823 -0.202 0.000 0.995 203 V HN 0.731 nan 8.190 nan 0.000 0.429 204 A N 2.515 125.259 122.820 -0.126 0.000 2.414 204 A HA 0.794 5.114 4.320 0.000 0.000 0.306 204 A C -0.837 176.716 177.584 -0.053 0.000 1.054 204 A CA -0.469 51.519 52.037 -0.082 0.000 0.724 204 A CB 1.331 20.287 19.000 -0.073 0.000 1.267 204 A HN 1.038 nan 8.150 nan 0.000 0.418 205 H N 3.470 122.445 119.070 -0.159 0.000 2.596 205 H HA 0.262 4.818 4.556 0.000 0.000 0.240 205 H C -2.451 172.820 175.328 -0.096 0.000 1.406 205 H CA -1.570 54.376 56.048 -0.171 0.000 1.504 205 H CB 1.491 31.116 29.762 -0.228 0.000 1.688 205 H HN 0.371 nan 8.280 nan 0.000 0.546 206 P HA -0.177 nan 4.420 nan 0.000 0.217 206 P C 1.520 178.630 177.300 -0.317 0.000 1.148 206 P CA 1.966 64.941 63.100 -0.209 0.000 0.834 206 P CB 0.131 31.755 31.700 -0.126 0.000 0.783 207 A N -0.341 122.160 122.820 -0.531 0.000 2.084 207 A HA -0.178 4.142 4.320 0.000 0.000 0.221 207 A C 1.743 179.118 177.584 -0.348 0.000 1.161 207 A CA 2.211 53.984 52.037 -0.441 0.000 0.653 207 A CB -1.086 17.659 19.000 -0.426 0.000 0.802 207 A HN 0.373 nan 8.150 nan 0.000 0.457 208 S N -2.865 112.573 115.700 -0.437 0.000 2.977 208 S HA 0.360 4.831 4.470 0.000 0.000 0.250 208 S C 0.339 174.885 174.600 -0.089 0.000 1.005 208 S CA 0.591 58.705 58.200 -0.144 0.000 1.081 208 S CB -0.450 62.761 63.200 0.018 0.000 1.018 208 S HN 0.817 nan 8.310 nan 0.000 0.539 209 S N 0.865 116.494 115.700 -0.119 0.000 3.420 209 S HA -0.165 4.305 4.470 0.000 0.000 0.367 209 S C 0.358 174.932 174.600 -0.044 0.000 1.063 209 S CA 1.316 59.473 58.200 -0.071 0.000 1.073 209 S CB -2.360 60.815 63.200 -0.043 0.000 0.905 209 S HN 0.821 nan 8.310 nan 0.000 0.485 210 T N 1.908 116.440 114.554 -0.037 0.000 2.817 210 T HA 0.543 4.893 4.350 0.000 0.000 0.293 210 T C -0.002 174.687 174.700 -0.019 0.000 0.964 210 T CA -0.381 61.720 62.100 0.003 0.000 1.085 210 T CB 1.279 70.189 68.868 0.071 0.000 0.921 210 T HN 0.337 nan 8.240 nan 0.000 0.502 211 K N 2.779 123.162 120.400 -0.027 0.000 2.581 211 K HA 0.590 4.910 4.320 0.000 0.000 0.249 211 K C -1.428 175.147 176.600 -0.042 0.000 0.966 211 K CA -0.794 55.468 56.287 -0.041 0.000 0.811 211 K CB 0.967 33.444 32.500 -0.039 0.000 1.223 211 K HN 0.479 nan 8.250 nan 0.000 0.438 212 V N -0.906 118.973 119.914 -0.059 0.000 3.087 212 V HA 0.748 4.868 4.120 0.000 0.000 0.306 212 V C -1.484 174.567 176.094 -0.071 0.000 1.187 212 V CA -0.807 61.460 62.300 -0.055 0.000 0.999 212 V CB 2.284 34.074 31.823 -0.055 0.000 1.049 212 V HN 0.748 nan 8.190 nan 0.000 0.431 213 D N 1.414 121.784 120.400 -0.050 0.000 2.481 213 D HA 0.771 5.411 4.640 0.000 0.000 0.244 213 D C -1.012 175.271 176.300 -0.028 0.000 1.057 213 D CA -0.401 53.567 54.000 -0.054 0.000 0.848 213 D CB 2.215 42.997 40.800 -0.030 0.000 1.388 213 D HN 0.700 nan 8.370 nan 0.000 0.475 214 K N 1.239 121.622 120.400 -0.028 0.000 2.604 214 K HA 0.267 4.587 4.320 0.000 0.000 0.247 214 K C -1.051 175.593 176.600 0.073 0.000 0.956 214 K CA -0.721 55.579 56.287 0.021 0.000 0.896 214 K CB 1.139 33.646 32.500 0.012 0.000 1.131 214 K HN 0.236 nan 8.250 nan 0.000 0.440 215 K N 3.964 124.424 120.400 0.099 0.000 2.355 215 K HA 0.199 4.520 4.320 0.000 0.000 0.270 215 K C -0.308 176.409 176.600 0.194 0.000 1.003 215 K CA -0.333 56.044 56.287 0.150 0.000 0.957 215 K CB 0.513 33.090 32.500 0.129 0.000 0.939 215 K HN 0.483 nan 8.250 nan 0.000 0.482 216 I N 6.377 127.111 120.570 0.273 0.000 2.310 216 I HA 0.083 4.254 4.170 0.000 0.000 0.287 216 I C -0.006 176.397 176.117 0.477 0.000 1.073 216 I CA -0.581 60.910 61.300 0.319 0.000 1.216 216 I CB 0.286 38.428 38.000 0.236 0.000 1.415 216 I HN 0.325 nan 8.210 nan 0.000 0.480 217 V N 6.397 126.505 119.914 0.323 0.000 2.567 217 V HA 0.617 4.737 4.120 0.000 0.000 0.289 217 V C -1.903 174.356 176.094 0.276 0.000 1.049 217 V CA -1.512 60.937 62.300 0.247 0.000 0.969 217 V CB 0.837 32.735 31.823 0.125 0.000 0.995 217 V HN 0.498 nan 8.190 nan 0.000 0.471 218 P HA 0.241 nan 4.420 nan 0.000 0.272 218 P C -0.390 176.976 177.300 0.110 0.000 1.254 218 P CA -0.299 62.895 63.100 0.157 0.000 0.795 218 P CB 0.713 32.342 31.700 -0.118 0.000 1.022 219 R N 0.000 120.564 120.500 0.107 0.000 2.786 219 R HA 0.000 4.340 4.340 0.000 0.000 0.208 219 R CA 0.000 56.142 56.100 0.070 0.000 0.921 219 R CB 0.000 30.344 30.300 0.073 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535