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_H 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 0.000 175.951 176.000 -0.081 0.000 1.003 1 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 1 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 2 V N 1.687 121.494 119.914 -0.178 0.000 2.637 2 V HA 0.288 4.408 4.120 0.001 0.000 0.296 2 V C -0.184 175.780 176.094 -0.216 0.000 1.046 2 V CA 0.517 62.645 62.300 -0.287 0.000 1.066 2 V CB 1.047 32.306 31.823 -0.939 0.000 0.968 2 V HN 0.698 nan 8.190 nan 0.000 0.483 3 Q N 4.146 123.886 119.800 -0.101 0.000 2.353 3 Q HA 0.556 4.896 4.340 0.001 0.000 0.275 3 Q C -2.132 173.864 176.000 -0.006 0.000 1.029 3 Q CA -0.736 55.038 55.803 -0.048 0.000 0.848 3 Q CB 2.168 30.883 28.738 -0.039 0.000 1.390 3 Q HN 0.696 nan 8.270 nan 0.000 0.401 4 L N 3.194 124.425 121.223 0.013 0.000 2.372 4 L HA 0.413 4.753 4.340 0.001 0.000 0.273 4 L C -0.803 176.071 176.870 0.007 0.000 0.989 4 L CA -0.737 54.111 54.840 0.014 0.000 0.841 4 L CB 1.888 43.959 42.059 0.021 0.000 1.225 4 L HN 0.529 nan 8.230 nan 0.000 0.414 5 Q N 3.497 123.290 119.800 -0.013 0.000 2.390 5 Q HA 0.297 4.637 4.340 0.001 0.000 0.249 5 Q C -0.872 175.126 176.000 -0.004 0.000 0.996 5 Q CA -0.103 55.696 55.803 -0.007 0.000 0.899 5 Q CB 1.003 29.730 28.738 -0.020 0.000 1.216 5 Q HN 0.458 nan 8.270 nan 0.000 0.465 6 Q N 1.596 121.404 119.800 0.013 0.000 2.259 6 Q HA 0.372 4.712 4.340 0.001 0.000 0.246 6 Q C 0.083 176.107 176.000 0.039 0.000 0.920 6 Q CA -0.433 55.391 55.803 0.034 0.000 0.895 6 Q CB 1.217 29.980 28.738 0.042 0.000 1.220 6 Q HN 0.875 nan 8.270 nan 0.000 0.439 7 S N 0.675 116.412 115.700 0.062 0.000 2.592 7 S HA 0.208 4.679 4.470 0.001 0.000 0.256 7 S C 0.627 175.246 174.600 0.032 0.000 1.369 7 S CA -0.370 57.859 58.200 0.047 0.000 0.984 7 S CB 0.264 63.504 63.200 0.067 0.000 0.919 7 S HN 0.704 nan 8.310 nan 0.000 0.576 8 G N -0.399 108.410 108.800 0.015 0.000 2.621 8 G HA2 0.537 4.497 3.960 0.001 0.000 0.271 8 G HA3 0.537 4.497 3.960 0.001 0.000 0.271 8 G C 0.335 175.235 174.900 -0.000 0.000 1.236 8 G CA -0.557 44.543 45.100 -0.001 0.000 0.958 8 G HN 1.222 nan 8.290 nan 0.000 0.512 9 A N -0.718 122.093 122.820 -0.014 0.000 2.455 9 A HA 0.524 4.844 4.320 0.001 0.000 0.244 9 A C 0.291 177.865 177.584 -0.017 0.000 1.099 9 A CA 0.602 52.630 52.037 -0.016 0.000 0.786 9 A CB 0.409 19.389 19.000 -0.032 0.000 1.051 9 A HN 0.708 nan 8.150 nan 0.000 0.508 10 E N -1.069 119.122 120.200 -0.014 0.000 2.343 10 E HA 0.562 4.913 4.350 0.001 0.000 0.278 10 E C -1.791 174.801 176.600 -0.013 0.000 0.910 10 E CA -0.486 55.906 56.400 -0.014 0.000 0.757 10 E CB 1.613 31.307 29.700 -0.011 0.000 1.218 10 E HN 0.535 nan 8.360 nan 0.000 0.435 11 L N 3.024 124.244 121.223 -0.006 0.000 2.372 11 L HA 0.917 5.258 4.340 0.001 0.000 0.274 11 L C -1.516 175.375 176.870 0.034 0.000 0.988 11 L CA -0.416 54.432 54.840 0.012 0.000 0.833 11 L CB 1.054 43.123 42.059 0.018 0.000 1.236 11 L HN 0.733 nan 8.230 nan 0.000 0.410 12 A N 5.415 128.261 122.820 0.044 0.000 2.413 12 A HA 0.735 5.056 4.320 0.001 0.000 0.307 12 A C -0.987 176.632 177.584 0.058 0.000 1.087 12 A CA -0.816 51.244 52.037 0.038 0.000 0.750 12 A CB 1.720 20.729 19.000 0.014 0.000 1.296 12 A HN 0.617 nan 8.150 nan 0.000 0.423 13 K N 0.880 121.309 120.400 0.048 0.000 2.237 13 K HA 0.371 4.692 4.320 0.001 0.000 0.270 13 K C -2.678 173.947 176.600 0.040 0.000 1.015 13 K CA -1.753 54.564 56.287 0.050 0.000 0.949 13 K CB 0.163 32.685 32.500 0.037 0.000 0.976 13 K HN 0.341 nan 8.250 nan 0.000 0.472 14 P HA -0.047 nan 4.420 nan 0.000 0.267 14 P C 0.771 178.085 177.300 0.023 0.000 1.200 14 P CA 0.935 64.057 63.100 0.037 0.000 0.772 14 P CB 0.398 32.121 31.700 0.038 0.000 0.855 15 G N 0.782 109.593 108.800 0.018 0.000 2.267 15 G HA2 -0.244 3.717 3.960 0.001 0.000 0.257 15 G HA3 -0.244 3.717 3.960 0.001 0.000 0.257 15 G C 0.603 175.502 174.900 -0.001 0.000 0.998 15 G CA 0.244 45.349 45.100 0.007 0.000 0.620 15 G HN 0.847 nan 8.290 nan 0.000 0.529 16 A N -0.123 122.698 122.820 0.001 0.000 2.260 16 A HA 0.882 5.202 4.320 0.001 0.000 0.278 16 A C 0.932 178.503 177.584 -0.021 0.000 1.269 16 A CA 1.164 53.196 52.037 -0.009 0.000 0.824 16 A CB 0.518 19.516 19.000 -0.003 0.000 1.238 16 A HN 2.082 nan 8.150 nan 0.000 0.507 17 S N -2.444 113.236 115.700 -0.034 0.000 2.704 17 S HA 0.763 5.233 4.470 0.001 0.000 0.296 17 S C -0.833 173.730 174.600 -0.062 0.000 1.138 17 S CA -0.054 58.113 58.200 -0.055 0.000 0.875 17 S CB 1.203 64.364 63.200 -0.065 0.000 1.151 17 S HN 2.163 nan 8.310 nan 0.000 0.500 18 V N -0.036 119.824 119.914 -0.090 0.000 3.120 18 V HA 0.788 4.908 4.120 0.001 0.000 0.303 18 V C -2.051 173.969 176.094 -0.124 0.000 1.238 18 V CA -0.670 61.574 62.300 -0.093 0.000 1.008 18 V CB 2.179 33.948 31.823 -0.090 0.000 1.064 18 V HN 1.208 nan 8.190 nan 0.000 0.434 19 K N 5.778 126.118 120.400 -0.100 0.000 2.640 19 K HA 0.626 4.946 4.320 0.001 0.000 0.245 19 K C -0.773 175.806 176.600 -0.036 0.000 0.962 19 K CA -0.611 55.615 56.287 -0.101 0.000 0.896 19 K CB 1.464 33.903 32.500 -0.101 0.000 1.147 19 K HN 0.822 nan 8.250 nan 0.000 0.445 20 M N 1.468 121.033 119.600 -0.058 0.000 2.245 20 M HA 0.340 4.821 4.480 0.001 0.000 0.292 20 M C 0.287 176.695 176.300 0.180 0.000 1.176 20 M CA -0.485 54.844 55.300 0.049 0.000 1.035 20 M CB 1.512 34.142 32.600 0.049 0.000 1.440 20 M HN 0.681 nan 8.290 nan 0.000 0.494 21 S N -0.581 115.256 115.700 0.228 0.000 2.651 21 S HA 0.765 5.235 4.470 0.001 0.000 0.279 21 S C -1.438 173.268 174.600 0.177 0.000 1.148 21 S CA -0.966 57.330 58.200 0.160 0.000 0.837 21 S CB 2.028 65.275 63.200 0.077 0.000 1.138 21 S HN 0.944 nan 8.310 nan 0.000 0.478 22 c N 1.659 120.285 118.600 0.043 0.000 2.705 22 c HA 0.766 5.336 4.570 0.001 0.000 0.369 22 c C -1.242 172.804 174.090 -0.075 0.000 1.069 22 c CA -0.423 55.907 56.329 0.002 0.000 1.260 22 c CB 0.532 43.024 42.510 -0.031 0.000 1.764 22 c HN 1.066 nan 8.230 nan 0.000 0.469 23 K N 4.310 124.661 120.400 -0.081 0.000 2.263 23 K HA 0.788 5.109 4.320 0.001 0.000 0.272 23 K C -0.185 176.350 176.600 -0.108 0.000 1.033 23 K CA 0.041 56.249 56.287 -0.131 0.000 0.884 23 K CB 1.188 33.620 32.500 -0.113 0.000 1.107 23 K HN 0.882 nan 8.250 nan 0.000 0.460 24 A N 3.095 125.823 122.820 -0.154 0.000 2.312 24 A HA 0.777 5.098 4.320 0.001 0.000 0.328 24 A C -0.880 176.550 177.584 -0.257 0.000 1.158 24 A CA -0.263 51.710 52.037 -0.106 0.000 0.821 24 A CB 0.682 19.735 19.000 0.088 0.000 1.170 24 A HN 0.952 nan 8.150 nan 0.000 0.490 25 S N -0.576 114.980 115.700 -0.239 0.000 2.567 25 S HA 0.672 5.142 4.470 0.001 0.000 0.270 25 S C 0.170 174.649 174.600 -0.202 0.000 1.152 25 S CA 0.141 58.178 58.200 -0.272 0.000 0.835 25 S CB 0.911 64.010 63.200 -0.169 0.000 1.115 25 S HN 2.633 nan 8.310 nan 0.000 0.459 26 G N 0.122 108.815 108.800 -0.179 0.000 2.141 26 G HA2 0.019 3.979 3.960 0.001 0.000 0.231 26 G HA3 0.019 3.979 3.960 0.001 0.000 0.231 26 G C -0.324 174.595 174.900 0.030 0.000 0.984 26 G CA 0.786 45.846 45.100 -0.065 0.000 0.660 26 G HN 2.268 nan 8.290 nan 0.000 0.525 27 Y N -3.102 117.154 120.300 -0.073 0.000 2.732 27 Y HA 0.606 5.156 4.550 0.001 0.000 0.342 27 Y C -0.076 175.848 175.900 0.039 0.000 1.203 27 Y CA -0.889 57.182 58.100 -0.047 0.000 1.092 27 Y CB 0.128 38.475 38.460 -0.188 0.000 1.345 27 Y HN 0.225 nan 8.280 nan 0.000 0.458 28 T N 3.984 118.699 114.554 0.268 0.000 2.765 28 T HA 0.015 4.366 4.350 0.001 0.000 0.284 28 T C 0.653 175.528 174.700 0.293 0.000 0.946 28 T CA 0.173 62.395 62.100 0.203 0.000 1.185 28 T CB -0.120 68.881 68.868 0.221 0.000 0.887 28 T HN 0.611 nan 8.240 nan 0.000 0.532 29 F N 4.124 123.999 119.950 -0.125 0.000 2.087 29 F HA -0.200 4.327 4.527 0.000 0.000 0.299 29 F C 2.522 178.407 175.800 0.142 0.000 1.100 29 F CA 2.133 60.090 58.000 -0.071 0.000 1.226 29 F CB -0.854 38.065 39.000 -0.135 0.000 0.983 29 F HN 0.618 nan 8.300 nan 0.000 0.479 30 T N -1.927 112.642 114.554 0.025 0.000 3.215 30 T HA 0.037 4.387 4.350 0.001 0.000 0.254 30 T C 1.597 176.217 174.700 -0.134 0.000 1.149 30 T CA 0.143 62.168 62.100 -0.125 0.000 1.042 30 T CB -0.326 68.515 68.868 -0.045 0.000 0.966 30 T HN 0.148 nan 8.240 nan 0.000 0.534 31 R N -0.084 120.431 120.500 0.024 0.000 2.334 31 R HA 0.310 4.650 4.340 0.001 0.000 0.216 31 R C -0.764 175.267 176.300 -0.447 0.000 0.905 31 R CA 0.126 56.139 56.100 -0.146 0.000 1.064 31 R CB 0.085 30.392 30.300 0.011 0.000 1.046 31 R HN 0.480 nan 8.270 nan 0.000 0.508 32 Y N -1.766 118.389 120.300 -0.241 0.000 2.562 32 Y HA 0.349 4.899 4.550 -0.001 0.000 0.345 32 Y C 0.078 175.835 175.900 -0.239 0.000 1.045 32 Y CA -1.698 56.271 58.100 -0.219 0.000 1.028 32 Y CB 0.903 39.291 38.460 -0.121 0.000 1.297 32 Y HN -0.154 nan 8.280 nan 0.000 0.463 33 W N 2.094 123.486 121.300 0.153 0.000 2.237 33 W HA 0.442 5.102 4.660 -0.001 0.000 0.335 33 W C -0.499 176.116 176.519 0.160 0.000 1.230 33 W CA -0.534 56.898 57.345 0.146 0.000 1.253 33 W CB 1.414 30.969 29.460 0.159 0.000 1.129 33 W HN 0.374 nan 8.180 nan 0.000 0.590 34 M N 2.399 122.205 119.600 0.344 0.000 2.085 34 M HA 0.274 4.754 4.480 0.001 0.000 0.309 34 M C -0.661 175.713 176.300 0.123 0.000 0.947 34 M CA -0.046 55.358 55.300 0.173 0.000 0.918 34 M CB 0.641 33.313 32.600 0.119 0.000 1.504 34 M HN 0.244 nan 8.290 nan 0.000 0.420 35 H N 2.278 121.259 119.070 -0.149 0.000 2.525 35 H HA 0.427 4.983 4.556 0.001 0.000 0.340 35 H C -1.412 173.666 175.328 -0.417 0.000 1.168 35 H CA -0.315 55.632 56.048 -0.168 0.000 1.247 35 H CB 1.323 30.826 29.762 -0.432 0.000 1.568 35 H HN 0.652 nan 8.280 nan 0.000 0.536 36 W N 0.978 122.168 121.300 -0.183 0.000 2.736 36 W HA 0.475 5.136 4.660 0.002 0.000 0.335 36 W C -0.921 175.512 176.519 -0.143 0.000 1.059 36 W CA -0.410 56.841 57.345 -0.156 0.000 1.226 36 W CB 1.582 30.955 29.460 -0.144 0.000 1.416 36 W HN 0.150 nan 8.180 nan 0.000 0.505 37 V N 2.509 122.560 119.914 0.229 0.000 2.841 37 V HA 0.465 4.585 4.120 0.001 0.000 0.310 37 V C -0.499 175.753 176.094 0.262 0.000 1.090 37 V CA -1.562 60.894 62.300 0.261 0.000 0.930 37 V CB 1.844 33.895 31.823 0.380 0.000 1.014 37 V HN 0.442 nan 8.190 nan 0.000 0.425 38 K N 2.889 123.359 120.400 0.117 0.000 2.156 38 K HA 0.742 5.062 4.320 0.001 0.000 0.250 38 K C -0.891 175.714 176.600 0.008 0.000 0.955 38 K CA -0.592 55.619 56.287 -0.127 0.000 0.855 38 K CB 1.773 34.159 32.500 -0.191 0.000 1.101 38 K HN 0.765 nan 8.250 nan 0.000 0.434 39 Q N 3.613 123.350 119.800 -0.106 0.000 2.567 39 Q HA 0.207 4.548 4.340 0.001 0.000 0.233 39 Q C -1.397 174.583 176.000 -0.033 0.000 0.833 39 Q CA -0.588 55.227 55.803 0.021 0.000 0.844 39 Q CB 1.096 29.927 28.738 0.154 0.000 1.423 39 Q HN 0.623 nan 8.270 nan 0.000 0.442 40 R N 3.106 123.608 120.500 0.004 0.000 2.641 40 R HA 0.252 4.593 4.340 0.001 0.000 0.269 40 R C -2.281 174.034 176.300 0.027 0.000 1.074 40 R CA -1.498 54.610 56.100 0.014 0.000 1.133 40 R CB 0.030 30.357 30.300 0.046 0.000 1.029 40 R HN 0.399 nan 8.270 nan 0.000 0.488 41 P HA -0.067 nan 4.420 nan 0.000 0.258 41 P C 0.287 177.610 177.300 0.039 0.000 1.187 41 P CA 1.208 64.328 63.100 0.033 0.000 0.767 41 P CB 0.388 32.112 31.700 0.041 0.000 0.770 42 G N 1.938 110.760 108.800 0.036 0.000 2.147 42 G HA2 -0.236 3.725 3.960 0.001 0.000 0.244 42 G HA3 -0.236 3.725 3.960 0.001 0.000 0.244 42 G C -0.048 174.874 174.900 0.037 0.000 1.005 42 G CA -0.264 44.857 45.100 0.035 0.000 0.713 42 G HN 0.560 nan 8.290 nan 0.000 0.515 43 Q N -1.193 118.633 119.800 0.043 0.000 2.587 43 Q HA 0.643 4.983 4.340 0.001 0.000 0.293 43 Q C 0.721 176.755 176.000 0.056 0.000 1.083 43 Q CA -0.653 55.180 55.803 0.050 0.000 0.792 43 Q CB 1.528 30.300 28.738 0.058 0.000 1.484 43 Q HN 0.436 nan 8.270 nan 0.000 0.446 44 G N 0.104 108.943 108.800 0.064 0.000 2.621 44 G HA2 0.379 4.339 3.960 0.001 0.000 0.271 44 G HA3 0.379 4.339 3.960 0.001 0.000 0.271 44 G C -0.584 174.380 174.900 0.106 0.000 1.236 44 G CA -0.438 44.705 45.100 0.073 0.000 0.958 44 G HN 0.195 nan 8.290 nan 0.000 0.512 45 L N -0.188 121.108 121.223 0.121 0.000 2.452 45 L HA 0.413 4.754 4.340 0.001 0.000 0.267 45 L C 0.558 177.569 176.870 0.235 0.000 1.188 45 L CA 0.125 55.075 54.840 0.185 0.000 0.821 45 L CB 1.053 43.231 42.059 0.198 0.000 1.102 45 L HN 0.708 nan 8.230 nan 0.000 0.470 46 E N 1.047 121.425 120.200 0.295 0.000 2.294 46 E HA 0.120 4.470 4.350 0.001 0.000 0.272 46 E C -1.717 175.152 176.600 0.448 0.000 0.896 46 E CA -0.702 55.918 56.400 0.366 0.000 0.802 46 E CB 0.735 30.650 29.700 0.358 0.000 1.267 46 E HN 0.475 nan 8.360 nan 0.000 0.406 47 W N 7.139 128.640 121.300 0.336 0.000 2.210 47 W HA 0.121 4.782 4.660 0.001 0.000 0.330 47 W C -0.025 176.733 176.519 0.397 0.000 1.334 47 W CA 0.041 57.595 57.345 0.349 0.000 1.227 47 W CB 0.532 30.208 29.460 0.359 0.000 1.178 47 W HN 0.624 nan 8.180 nan 0.000 0.560 48 I N 3.883 124.165 120.570 -0.479 0.000 3.132 48 I HA 0.395 4.565 4.170 0.001 0.000 0.255 48 I C 1.207 176.796 176.117 -0.881 0.000 1.118 48 I CA 0.922 61.918 61.300 -0.505 0.000 1.463 48 I CB -0.686 36.996 38.000 -0.530 0.000 1.356 48 I HN 0.550 nan 8.210 nan 0.000 0.463 49 G N 0.060 108.111 108.800 -1.248 0.000 2.342 49 G HA2 0.433 4.393 3.960 0.001 0.000 0.297 49 G HA3 0.433 4.393 3.960 0.001 0.000 0.297 49 G C -2.081 172.535 174.900 -0.473 0.000 1.313 49 G CA -0.341 44.110 45.100 -1.081 0.000 0.830 49 G HN 0.190 nan 8.290 nan 0.000 0.506 50 Y N -1.361 118.674 120.300 -0.440 0.000 2.625 50 Y HA 0.878 5.429 4.550 0.002 0.000 0.338 50 Y C -1.556 174.192 175.900 -0.254 0.000 1.123 50 Y CA -1.737 56.132 58.100 -0.385 0.000 1.046 50 Y CB 2.004 39.990 38.460 -0.789 0.000 1.299 50 Y HN 1.025 nan 8.280 nan 0.000 0.464 51 I N 2.459 123.059 120.570 0.051 0.000 2.752 51 I HA 0.428 4.598 4.170 0.001 0.000 0.295 51 I C -1.966 174.314 176.117 0.271 0.000 1.219 51 I CA -1.036 60.269 61.300 0.007 0.000 1.030 51 I CB 2.231 40.219 38.000 -0.021 0.000 1.259 51 I HN 0.850 nan 8.210 nan 0.000 0.423 52 N N 8.104 126.952 118.700 0.246 0.000 2.500 52 N HA 0.389 5.130 4.740 0.001 0.000 0.236 52 N C -2.183 173.299 175.510 -0.047 0.000 1.022 52 N CA -2.100 51.020 53.050 0.118 0.000 0.935 52 N CB 1.715 40.336 38.487 0.223 0.000 1.147 52 N HN 0.345 nan 8.380 nan 0.000 0.512 53 P HA -0.175 nan 4.420 nan 0.000 0.218 53 P C 1.363 178.563 177.300 -0.166 0.000 1.154 53 P CA 1.214 64.138 63.100 -0.293 0.000 0.872 53 P CB 0.347 31.493 31.700 -0.923 0.000 0.790 54 S N -1.806 113.778 115.700 -0.193 0.000 2.402 54 S HA -0.099 4.372 4.470 0.001 0.000 0.229 54 S C 1.691 176.273 174.600 -0.030 0.000 1.021 54 S CA 1.924 60.062 58.200 -0.104 0.000 0.974 54 S CB -0.877 62.234 63.200 -0.148 0.000 0.800 54 S HN 0.343 nan 8.310 nan 0.000 0.484 55 T N -4.121 110.432 114.554 -0.003 0.000 2.975 55 T HA 0.463 4.814 4.350 0.001 0.000 0.261 55 T C 1.456 176.207 174.700 0.084 0.000 0.984 55 T CA 0.895 63.025 62.100 0.051 0.000 0.911 55 T CB 0.305 69.219 68.868 0.077 0.000 1.127 55 T HN 0.772 nan 8.240 nan 0.000 0.514 56 G N 1.083 109.929 108.800 0.076 0.000 2.179 56 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 56 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 56 G C -0.074 174.864 174.900 0.063 0.000 0.977 56 G CA 0.164 45.303 45.100 0.065 0.000 0.641 56 G HN 0.842 nan 8.290 nan 0.000 0.533 57 Y N 2.872 123.177 120.300 0.009 0.000 2.610 57 Y HA 0.415 4.965 4.550 0.001 0.000 0.332 57 Y C 0.963 176.791 175.900 -0.120 0.000 1.201 57 Y CA 0.932 59.027 58.100 -0.008 0.000 1.465 57 Y CB 0.640 39.135 38.460 0.058 0.000 1.283 57 Y HN 0.517 nan 8.280 nan 0.000 0.563 58 T N 3.339 117.308 114.554 -0.975 0.000 2.896 58 T HA 0.562 4.913 4.350 0.001 0.000 0.297 58 T C -1.242 172.791 174.700 -1.113 0.000 1.108 58 T CA -1.136 60.374 62.100 -0.983 0.000 1.004 58 T CB 2.150 70.644 68.868 -0.623 0.000 1.159 58 T HN 0.736 nan 8.240 nan 0.000 0.499 59 E N 0.585 120.142 120.200 -1.073 0.000 2.321 59 E HA 0.493 4.843 4.350 0.001 0.000 0.281 59 E C -1.846 174.495 176.600 -0.432 0.000 0.910 59 E CA -0.760 55.345 56.400 -0.492 0.000 0.770 59 E CB 1.753 31.340 29.700 -0.188 0.000 1.225 59 E HN 0.746 nan 8.360 nan 0.000 0.417 60 Y N 1.250 121.537 120.300 -0.022 0.000 2.587 60 Y HA 0.333 4.884 4.550 0.001 0.000 0.337 60 Y C 0.602 176.596 175.900 0.156 0.000 1.065 60 Y CA -1.246 56.824 58.100 -0.050 0.000 1.126 60 Y CB 1.031 39.454 38.460 -0.062 0.000 1.279 60 Y HN 0.457 nan 8.280 nan 0.000 0.489 61 N N 1.660 120.538 118.700 0.296 0.000 2.468 61 N HA -0.073 4.667 4.740 0.001 0.000 0.265 61 N C 0.842 176.520 175.510 0.279 0.000 1.199 61 N CA 0.271 53.592 53.050 0.453 0.000 0.928 61 N CB 1.362 40.168 38.487 0.531 0.000 1.059 61 N HN 0.761 nan 8.380 nan 0.000 0.467 62 Q N 3.765 123.694 119.800 0.214 0.000 2.173 62 Q HA -0.233 4.107 4.340 0.001 0.000 0.208 62 Q C 1.538 177.543 176.000 0.009 0.000 0.989 62 Q CA 1.881 57.747 55.803 0.105 0.000 0.872 62 Q CB -0.140 28.648 28.738 0.084 0.000 0.909 62 Q HN 0.773 nan 8.270 nan 0.000 0.420 63 K N -1.479 118.874 120.400 -0.079 0.000 2.209 63 K HA -0.135 4.186 4.320 0.001 0.000 0.204 63 K C 0.587 176.919 176.600 -0.446 0.000 1.048 63 K CA 1.198 57.297 56.287 -0.314 0.000 0.940 63 K CB -0.028 32.168 32.500 -0.506 0.000 0.729 63 K HN 0.230 nan 8.250 nan 0.000 0.451 64 F N 0.292 120.271 119.950 0.049 0.000 2.682 64 F HA 0.250 4.777 4.527 0.001 0.000 0.308 64 F C 1.672 177.426 175.800 -0.077 0.000 1.093 64 F CA -0.274 57.730 58.000 0.007 0.000 1.244 64 F CB 0.164 39.182 39.000 0.030 0.000 1.052 64 F HN -0.096 nan 8.300 nan 0.000 0.573 65 K N 0.789 121.211 120.400 0.037 0.000 2.127 65 K HA -0.244 4.076 4.320 0.001 0.000 0.212 65 K C 0.843 177.311 176.600 -0.221 0.000 1.050 65 K CA 2.330 58.535 56.287 -0.137 0.000 0.929 65 K CB -0.093 32.366 32.500 -0.069 0.000 0.715 65 K HN 0.126 nan 8.250 nan 0.000 0.457 66 D N -1.099 119.234 120.400 -0.112 0.000 2.369 66 D HA 0.000 4.641 4.640 0.001 0.000 0.211 66 D C 1.248 177.499 176.300 -0.082 0.000 1.077 66 D CA 0.422 54.356 54.000 -0.109 0.000 0.842 66 D CB 0.634 41.392 40.800 -0.069 0.000 0.947 66 D HN 0.271 nan 8.370 nan 0.000 0.509 67 K N 0.473 120.849 120.400 -0.040 0.000 2.240 67 K HA 0.239 4.559 4.320 0.001 0.000 0.202 67 K C 0.515 177.073 176.600 -0.070 0.000 1.053 67 K CA 0.200 56.484 56.287 -0.005 0.000 0.973 67 K CB 0.652 33.228 32.500 0.127 0.000 0.924 67 K HN -0.057 nan 8.250 nan 0.000 0.477 68 A N 0.395 123.165 122.820 -0.084 0.000 2.306 68 A HA 0.600 4.920 4.320 0.001 0.000 0.330 68 A C -1.028 176.454 177.584 -0.171 0.000 1.146 68 A CA -0.500 51.452 52.037 -0.142 0.000 0.827 68 A CB 1.360 20.289 19.000 -0.119 0.000 1.178 68 A HN 0.219 nan 8.150 nan 0.000 0.490 69 T N 2.303 116.782 114.554 -0.125 0.000 3.031 69 T HA 0.468 4.819 4.350 0.001 0.000 0.305 69 T C -1.051 173.619 174.700 -0.050 0.000 0.985 69 T CA -0.315 61.759 62.100 -0.043 0.000 1.008 69 T CB 0.689 69.492 68.868 -0.110 0.000 1.005 69 T HN 0.344 nan 8.240 nan 0.000 0.444 70 L N 3.866 125.118 121.223 0.048 0.000 2.307 70 L HA 0.785 5.125 4.340 0.001 0.000 0.282 70 L C 0.794 177.661 176.870 -0.005 0.000 1.051 70 L CA -0.021 54.761 54.840 -0.098 0.000 0.804 70 L CB 1.306 43.250 42.059 -0.192 0.000 1.197 70 L HN 0.899 nan 8.230 nan 0.000 0.431 71 T N -0.183 114.403 114.554 0.052 0.000 2.864 71 T HA 0.969 5.319 4.350 0.001 0.000 0.299 71 T C -0.911 173.922 174.700 0.223 0.000 1.166 71 T CA -0.861 61.314 62.100 0.125 0.000 1.007 71 T CB 2.072 71.014 68.868 0.124 0.000 1.219 71 T HN 0.754 nan 8.240 nan 0.000 0.506 72 A N 0.702 123.659 122.820 0.228 0.000 2.520 72 A HA 0.724 5.044 4.320 0.001 0.000 0.298 72 A C -1.787 175.965 177.584 0.280 0.000 1.051 72 A CA -0.770 51.435 52.037 0.281 0.000 0.690 72 A CB 1.865 21.022 19.000 0.261 0.000 1.281 72 A HN 0.899 nan 8.150 nan 0.000 0.402 73 D N 1.313 121.881 120.400 0.280 0.000 2.461 73 D HA 0.376 5.016 4.640 0.001 0.000 0.240 73 D C 0.760 177.148 176.300 0.147 0.000 1.094 73 D CA -0.300 53.819 54.000 0.198 0.000 0.868 73 D CB 0.963 41.883 40.800 0.200 0.000 1.062 73 D HN 0.429 nan 8.370 nan 0.000 0.530 74 K N 1.009 121.536 120.400 0.211 0.000 2.152 74 K HA -0.136 4.184 4.320 0.001 0.000 0.206 74 K C 1.847 178.465 176.600 0.031 0.000 1.048 74 K CA 1.431 57.855 56.287 0.229 0.000 0.933 74 K CB 0.072 32.697 32.500 0.208 0.000 0.721 74 K HN 0.508 nan 8.250 nan 0.000 0.447 75 S N 0.269 115.975 115.700 0.011 0.000 2.423 75 S HA -0.113 4.357 4.470 0.001 0.000 0.231 75 S C 1.881 176.428 174.600 -0.089 0.000 1.014 75 S CA 1.409 59.593 58.200 -0.027 0.000 0.965 75 S CB -0.115 63.082 63.200 -0.004 0.000 0.785 75 S HN 0.285 nan 8.310 nan 0.000 0.495 76 S N -0.260 115.364 115.700 -0.128 0.000 2.539 76 S HA 0.334 4.804 4.470 0.001 0.000 0.221 76 S C 0.534 174.905 174.600 -0.381 0.000 0.987 76 S CA 0.205 58.297 58.200 -0.181 0.000 0.929 76 S CB -0.311 62.835 63.200 -0.090 0.000 0.832 76 S HN 0.397 nan 8.310 nan 0.000 0.492 77 S N 1.019 116.325 115.700 -0.657 0.000 3.631 77 S HA -0.115 4.355 4.470 0.001 0.000 0.366 77 S C -0.089 173.781 174.600 -1.218 0.000 0.993 77 S CA 0.986 58.279 58.200 -1.510 0.000 1.167 77 S CB -2.141 60.472 63.200 -0.978 0.000 0.909 77 S HN 0.800 nan 8.310 nan 0.000 0.478 78 T N 0.608 114.720 114.554 -0.735 0.000 2.909 78 T HA 0.612 4.963 4.350 0.001 0.000 0.299 78 T C -0.215 174.351 174.700 -0.224 0.000 1.073 78 T CA -0.583 61.272 62.100 -0.408 0.000 0.999 78 T CB 2.034 70.648 68.868 -0.423 0.000 1.098 78 T HN 0.058 nan 8.240 nan 0.000 0.477 79 V N 2.663 122.504 119.914 -0.121 0.000 2.555 79 V HA 0.552 4.672 4.120 0.001 0.000 0.302 79 V C -1.322 174.718 176.094 -0.090 0.000 1.038 79 V CA -0.838 61.493 62.300 0.052 0.000 0.887 79 V CB 1.198 33.231 31.823 0.350 0.000 0.991 79 V HN 0.803 nan 8.190 nan 0.000 0.434 80 Y N 3.442 123.843 120.300 0.169 0.000 2.446 80 Y HA 0.706 5.257 4.550 0.001 0.000 0.338 80 Y C 0.190 175.921 175.900 -0.283 0.000 1.055 80 Y CA -0.938 57.165 58.100 0.005 0.000 1.101 80 Y CB 1.817 40.256 38.460 -0.035 0.000 1.221 80 Y HN 0.369 nan 8.280 nan 0.000 0.460 81 M N 3.166 122.514 119.600 -0.420 0.000 2.204 81 M HA 0.280 4.761 4.480 0.001 0.000 0.293 81 M C -1.617 174.398 176.300 -0.475 0.000 0.994 81 M CA -0.472 54.331 55.300 -0.828 0.000 0.925 81 M CB 2.100 33.534 32.600 -1.943 0.000 1.577 81 M HN 0.898 nan 8.290 nan 0.000 0.439 82 Q N 5.180 124.772 119.800 -0.347 0.000 2.331 82 Q HA 0.653 4.993 4.340 0.001 0.000 0.267 82 Q C -2.053 173.796 176.000 -0.253 0.000 1.006 82 Q CA -0.609 55.041 55.803 -0.255 0.000 0.818 82 Q CB 1.995 30.627 28.738 -0.176 0.000 1.276 82 Q HN 0.784 nan 8.270 nan 0.000 0.450 83 L N 2.912 123.987 121.223 -0.247 0.000 2.317 83 L HA 0.567 4.907 4.340 0.001 0.000 0.281 83 L C -0.224 176.567 176.870 -0.130 0.000 1.024 83 L CA -0.621 54.096 54.840 -0.205 0.000 0.810 83 L CB 1.881 43.782 42.059 -0.263 0.000 1.240 83 L HN 0.770 nan 8.230 nan 0.000 0.427 84 S N -0.109 115.535 115.700 -0.093 0.000 2.638 84 S HA 0.520 4.990 4.470 0.001 0.000 0.302 84 S C -0.021 174.557 174.600 -0.036 0.000 1.096 84 S CA -0.766 57.395 58.200 -0.066 0.000 0.953 84 S CB 1.746 64.904 63.200 -0.070 0.000 1.107 84 S HN 0.563 nan 8.310 nan 0.000 0.503 85 S N 0.436 116.119 115.700 -0.027 0.000 3.405 85 S HA -0.123 4.347 4.470 0.001 0.000 0.373 85 S C 0.187 174.789 174.600 0.004 0.000 0.939 85 S CA 0.185 58.379 58.200 -0.011 0.000 1.295 85 S CB -1.937 61.257 63.200 -0.010 0.000 0.919 85 S HN 0.615 nan 8.310 nan 0.000 0.535 86 L N 1.205 122.431 121.223 0.005 0.000 2.467 86 L HA 0.477 4.817 4.340 0.001 0.000 0.270 86 L C 1.120 178.013 176.870 0.038 0.000 1.205 86 L CA 0.357 55.211 54.840 0.024 0.000 0.828 86 L CB 0.566 42.636 42.059 0.018 0.000 1.101 86 L HN 0.630 nan 8.230 nan 0.000 0.479 87 T N -3.094 111.494 114.554 0.057 0.000 2.816 87 T HA 0.189 4.539 4.350 0.001 0.000 0.299 87 T C 0.773 175.519 174.700 0.077 0.000 1.230 87 T CA -0.125 62.011 62.100 0.060 0.000 1.007 87 T CB 1.407 70.309 68.868 0.056 0.000 1.289 87 T HN 0.596 nan 8.240 nan 0.000 0.508 88 S N 0.011 115.755 115.700 0.074 0.000 2.419 88 S HA -0.132 4.338 4.470 0.001 0.000 0.235 88 S C 1.398 176.053 174.600 0.092 0.000 1.019 88 S CA 1.178 59.429 58.200 0.084 0.000 0.982 88 S CB -0.713 62.531 63.200 0.074 0.000 0.789 88 S HN 0.703 nan 8.310 nan 0.000 0.490 89 E N 1.317 121.571 120.200 0.090 0.000 2.338 89 E HA -0.046 4.305 4.350 0.001 0.000 0.197 89 E C 0.862 177.546 176.600 0.140 0.000 1.007 89 E CA 0.652 57.114 56.400 0.103 0.000 0.849 89 E CB -0.284 29.472 29.700 0.094 0.000 0.774 89 E HN 0.681 nan 8.360 nan 0.000 0.506 90 D N 0.120 120.609 120.400 0.148 0.000 2.349 90 D HA 0.011 4.651 4.640 0.001 0.000 0.215 90 D C -0.010 176.427 176.300 0.228 0.000 1.016 90 D CA 0.170 54.294 54.000 0.207 0.000 0.870 90 D CB 0.267 41.165 40.800 0.163 0.000 0.917 90 D HN -0.132 nan 8.370 nan 0.000 0.524 91 S N 0.906 116.699 115.700 0.155 0.000 2.466 91 S HA 0.454 4.925 4.470 0.001 0.000 0.286 91 S C 0.274 174.930 174.600 0.093 0.000 1.221 91 S CA -0.289 57.991 58.200 0.133 0.000 1.091 91 S CB 0.800 64.063 63.200 0.105 0.000 0.956 91 S HN 0.334 nan 8.310 nan 0.000 0.501 92 A N 3.010 125.876 122.820 0.077 0.000 2.483 92 A HA 0.660 4.980 4.320 0.001 0.000 0.294 92 A C -1.213 176.270 177.584 -0.169 0.000 1.077 92 A CA -0.626 51.355 52.037 -0.094 0.000 0.633 92 A CB 0.622 19.482 19.000 -0.234 0.000 1.318 92 A HN 0.650 nan 8.150 nan 0.000 0.455 93 V N 0.555 120.307 119.914 -0.270 0.000 2.427 93 V HA 0.696 4.817 4.120 0.001 0.000 0.286 93 V C -1.538 174.263 176.094 -0.488 0.000 1.034 93 V CA -0.382 61.754 62.300 -0.272 0.000 0.893 93 V CB 0.940 32.597 31.823 -0.276 0.000 0.982 93 V HN 0.702 nan 8.190 nan 0.000 0.452 94 Y N 6.141 126.347 120.300 -0.157 0.000 2.341 94 Y HA 0.607 5.157 4.550 0.000 0.000 0.337 94 Y C -0.541 175.317 175.900 -0.070 0.000 1.014 94 Y CA -0.383 57.718 58.100 0.001 0.000 1.111 94 Y CB 1.507 40.058 38.460 0.151 0.000 1.194 94 Y HN 0.601 nan 8.280 nan 0.000 0.462 95 Y N 1.665 122.109 120.300 0.239 0.000 2.446 95 Y HA 0.568 5.119 4.550 0.001 0.000 0.338 95 Y C 0.126 175.825 175.900 -0.335 0.000 1.055 95 Y CA -1.325 56.819 58.100 0.073 0.000 1.101 95 Y CB 1.304 39.946 38.460 0.302 0.000 1.221 95 Y HN 0.672 nan 8.280 nan 0.000 0.460 96 c N 0.609 118.907 118.600 -0.502 0.000 2.391 96 c HA 1.013 5.584 4.570 0.001 0.000 0.339 96 c C -0.106 173.591 174.090 -0.656 0.000 1.205 96 c CA -0.889 54.790 56.329 -1.084 0.000 1.937 96 c CB 0.274 41.935 42.510 -1.414 0.000 2.341 96 c HN 1.001 nan 8.230 nan 0.000 0.516 97 A N 2.646 125.015 122.820 -0.752 0.000 2.486 97 A HA 0.808 5.129 4.320 0.001 0.000 0.300 97 A C -0.708 176.622 177.584 -0.423 0.000 1.048 97 A CA -0.562 51.008 52.037 -0.778 0.000 0.696 97 A CB 1.178 19.212 19.000 -1.610 0.000 1.278 97 A HN 0.969 nan 8.150 nan 0.000 0.405 98 R N 1.211 121.580 120.500 -0.219 0.000 2.368 98 R HA 0.512 4.853 4.340 0.001 0.000 0.302 98 R C 0.474 176.797 176.300 0.037 0.000 1.002 98 R CA 0.284 56.351 56.100 -0.056 0.000 0.929 98 R CB 1.006 31.218 30.300 -0.148 0.000 1.073 98 R HN 0.947 nan 8.270 nan 0.000 0.464 99 T N 0.097 114.775 114.554 0.206 0.000 2.754 99 T HA 0.141 4.491 4.350 0.001 0.000 0.286 99 T C 0.922 175.782 174.700 0.267 0.000 0.997 99 T CA -0.545 61.713 62.100 0.264 0.000 0.982 99 T CB 0.901 69.984 68.868 0.357 0.000 1.027 99 T HN 0.657 nan 8.240 nan 0.000 0.529 100 T N -1.260 113.409 114.554 0.192 0.000 2.753 100 T HA 0.238 4.589 4.350 0.001 0.000 0.309 100 T C 1.690 176.550 174.700 0.268 0.000 1.043 100 T CA -0.289 61.919 62.100 0.180 0.000 0.964 100 T CB -0.023 68.891 68.868 0.077 0.000 1.206 100 T HN 0.404 nan 8.240 nan 0.000 0.528 101 V N 1.716 121.750 119.914 0.199 0.000 2.343 101 V HA -0.136 3.985 4.120 0.001 0.000 0.247 101 V C 2.504 178.655 176.094 0.094 0.000 1.051 101 V CA 2.296 64.645 62.300 0.082 0.000 1.036 101 V CB -1.443 30.414 31.823 0.056 0.000 0.654 101 V HN 1.051 nan 8.190 nan 0.000 0.451 102 D N 0.547 121.018 120.400 0.118 0.000 2.312 102 D HA 0.126 4.766 4.640 0.001 0.000 0.211 102 D C 1.610 177.919 176.300 0.015 0.000 0.964 102 D CA 1.024 55.102 54.000 0.130 0.000 0.877 102 D CB -0.245 40.669 40.800 0.191 0.000 0.924 102 D HN 0.514 nan 8.370 nan 0.000 0.515 103 G N -0.869 107.958 108.800 0.046 0.000 2.136 103 G HA2 -0.349 3.611 3.960 0.001 0.000 0.242 103 G HA3 -0.349 3.611 3.960 0.001 0.000 0.242 103 G C 0.368 174.929 174.900 -0.565 0.000 0.989 103 G CA 0.529 45.515 45.100 -0.190 0.000 0.682 103 G HN 0.403 nan 8.290 nan 0.000 0.522 104 Y N 0.392 120.561 120.300 -0.217 0.000 2.535 104 Y HA 0.292 4.842 4.550 -0.000 0.000 0.266 104 Y C 1.278 176.917 175.900 -0.435 0.000 1.088 104 Y CA 0.488 58.395 58.100 -0.321 0.000 1.285 104 Y CB 0.680 38.979 38.460 -0.268 0.000 1.166 104 Y HN 0.226 nan 8.280 nan 0.000 0.525 105 D N -0.685 119.590 120.400 -0.209 0.000 2.419 105 D HA 0.250 4.891 4.640 0.001 0.000 0.234 105 D C -1.270 174.909 176.300 -0.202 0.000 1.014 105 D CA -0.517 53.235 54.000 -0.413 0.000 0.919 105 D CB 1.759 42.411 40.800 -0.246 0.000 1.366 105 D HN -0.236 nan 8.370 nan 0.000 0.490 106 F N 1.054 120.912 119.950 -0.153 0.000 2.368 106 F HA 0.341 4.869 4.527 0.001 0.000 0.362 106 F C 1.242 176.981 175.800 -0.102 0.000 1.137 106 F CA -1.112 56.754 58.000 -0.225 0.000 1.161 106 F CB 0.404 39.155 39.000 -0.414 0.000 1.265 106 F HN 0.393 nan 8.300 nan 0.000 0.530 107 A N 3.013 125.825 122.820 -0.014 0.000 1.898 107 A HA 0.056 4.376 4.320 0.001 0.000 0.214 107 A C -0.144 177.177 177.584 -0.440 0.000 1.183 107 A CA 1.065 52.937 52.037 -0.276 0.000 0.622 107 A CB -0.283 18.451 19.000 -0.443 0.000 0.824 107 A HN 0.536 nan 8.150 nan 0.000 0.444 108 Y N -2.851 117.465 120.300 0.027 0.000 2.462 108 Y HA 0.533 5.083 4.550 -0.000 0.000 0.346 108 Y C -0.900 174.990 175.900 -0.016 0.000 0.976 108 Y CA -1.188 56.959 58.100 0.077 0.000 1.044 108 Y CB 1.198 39.632 38.460 -0.042 0.000 1.230 108 Y HN 0.295 nan 8.280 nan 0.000 0.455 109 W N 0.453 121.821 121.300 0.114 0.000 2.799 109 W HA 0.731 5.391 4.660 -0.001 0.000 0.349 109 W C 0.323 176.875 176.519 0.056 0.000 1.100 109 W CA -1.275 56.089 57.345 0.032 0.000 1.174 109 W CB 1.300 30.739 29.460 -0.035 0.000 1.427 109 W HN 0.698 nan 8.180 nan 0.000 0.547 110 G N 0.666 109.640 108.800 0.291 0.000 2.543 110 G HA2 0.291 4.251 3.960 0.001 0.000 0.290 110 G HA3 0.291 4.251 3.960 0.001 0.000 0.290 110 G C 0.523 175.599 174.900 0.293 0.000 1.310 110 G CA -0.389 44.827 45.100 0.193 0.000 1.025 110 G HN 0.486 nan 8.290 nan 0.000 0.502 111 Q N -0.561 119.348 119.800 0.181 0.000 2.389 111 Q HA 0.261 4.601 4.340 0.001 0.000 0.204 111 Q C 0.873 176.954 176.000 0.136 0.000 0.944 111 Q CA 0.931 56.838 55.803 0.172 0.000 0.908 111 Q CB -0.124 28.666 28.738 0.086 0.000 1.002 111 Q HN 1.771 nan 8.270 nan 0.000 0.493 112 G N 0.089 108.913 108.800 0.040 0.000 2.663 112 G HA2 -0.114 3.847 3.960 0.001 0.000 0.686 112 G HA3 -0.114 3.847 3.960 0.001 0.000 0.686 112 G C -1.030 173.795 174.900 -0.125 0.000 1.246 112 G CA -0.320 44.610 45.100 -0.283 0.000 0.795 112 G HN 0.156 nan 8.290 nan 0.000 0.627 113 T N 1.669 116.170 114.554 -0.089 0.000 2.906 113 T HA 0.531 4.881 4.350 0.001 0.000 0.302 113 T C 0.297 175.027 174.700 0.049 0.000 1.002 113 T CA -0.461 61.653 62.100 0.023 0.000 0.988 113 T CB 1.236 70.171 68.868 0.113 0.000 0.972 113 T HN 0.724 nan 8.240 nan 0.000 0.447 114 L N 4.850 126.078 121.223 0.008 0.000 2.331 114 L HA 0.641 4.982 4.340 0.001 0.000 0.278 114 L C -0.851 176.057 176.870 0.063 0.000 1.106 114 L CA -0.308 54.543 54.840 0.019 0.000 0.824 114 L CB 0.603 42.645 42.059 -0.027 0.000 1.142 114 L HN 0.350 nan 8.230 nan 0.000 0.443 115 V N 3.414 123.401 119.914 0.122 0.000 2.540 115 V HA 0.433 4.553 4.120 0.001 0.000 0.302 115 V C -0.212 175.930 176.094 0.080 0.000 1.035 115 V CA -0.534 61.828 62.300 0.103 0.000 0.873 115 V CB 2.084 33.994 31.823 0.145 0.000 0.992 115 V HN 0.791 nan 8.190 nan 0.000 0.428 116 T N 3.851 118.425 114.554 0.034 0.000 2.792 116 T HA 0.514 4.865 4.350 0.001 0.000 0.280 116 T C -0.408 174.329 174.700 0.062 0.000 0.990 116 T CA -0.415 61.703 62.100 0.030 0.000 0.960 116 T CB 1.596 70.425 68.868 -0.065 0.000 0.939 116 T HN 0.334 nan 8.240 nan 0.000 0.439 117 V N 3.324 123.295 119.914 0.094 0.000 2.294 117 V HA 0.687 4.808 4.120 0.001 0.000 0.272 117 V C 0.101 176.276 176.094 0.135 0.000 1.027 117 V CA -0.321 62.039 62.300 0.099 0.000 0.823 117 V CB 0.804 32.678 31.823 0.087 0.000 1.030 117 V HN 0.924 nan 8.190 nan 0.000 0.457 118 S N 3.049 118.849 115.700 0.167 0.000 2.537 118 S HA 0.683 5.154 4.470 0.001 0.000 0.270 118 S C 0.706 175.404 174.600 0.163 0.000 1.142 118 S CA 0.255 58.579 58.200 0.207 0.000 0.870 118 S CB 2.109 65.557 63.200 0.413 0.000 1.112 118 S HN 0.818 nan 8.310 nan 0.000 0.466 119 A N 2.333 125.210 122.820 0.096 0.000 2.167 119 A HA 0.600 4.921 4.320 0.001 0.000 0.214 119 A C 1.203 178.805 177.584 0.030 0.000 1.151 119 A CA 0.878 52.947 52.037 0.054 0.000 0.735 119 A CB -0.862 18.151 19.000 0.022 0.000 0.802 119 A HN 1.297 nan 8.150 nan 0.000 0.467 120 A N 0.934 123.752 122.820 -0.003 0.000 2.492 120 A HA 0.401 4.722 4.320 0.001 0.000 0.236 120 A C 0.510 178.085 177.584 -0.015 0.000 1.078 120 A CA 0.193 52.122 52.037 -0.180 0.000 0.773 120 A CB 0.050 18.619 19.000 -0.719 0.000 1.023 120 A HN 0.576 nan 8.150 nan 0.000 0.504 121 K N 1.025 121.386 120.400 -0.065 0.000 2.164 121 K HA 0.498 4.818 4.320 0.001 0.000 0.258 121 K C -0.553 176.166 176.600 0.197 0.000 0.951 121 K CA -0.471 55.865 56.287 0.081 0.000 0.844 121 K CB 0.844 33.365 32.500 0.036 0.000 1.099 121 K HN 0.485 nan 8.250 nan 0.000 0.435 122 T N 2.122 116.840 114.554 0.274 0.000 2.908 122 T HA 0.058 4.409 4.350 0.001 0.000 0.325 122 T C 0.008 174.865 174.700 0.262 0.000 1.092 122 T CA 0.358 62.654 62.100 0.327 0.000 1.125 122 T CB 0.177 69.164 68.868 0.199 0.000 1.016 122 T HN 0.825 nan 8.240 nan 0.000 0.550 123 T N -1.311 113.443 114.554 0.335 0.000 3.435 123 T HA 0.619 4.969 4.350 0.001 0.000 0.344 123 T C -0.501 174.383 174.700 0.306 0.000 1.211 123 T CA -0.908 61.340 62.100 0.248 0.000 1.104 123 T CB 0.909 69.883 68.868 0.177 0.000 1.196 123 T HN 0.786 nan 8.240 nan 0.000 0.471 124 A N 5.046 128.002 122.820 0.228 0.000 2.445 124 A HA 0.698 5.018 4.320 0.001 0.000 0.242 124 A C -1.840 175.820 177.584 0.126 0.000 1.075 124 A CA -1.040 51.127 52.037 0.216 0.000 0.777 124 A CB -0.346 18.735 19.000 0.135 0.000 1.013 124 A HN 0.775 nan 8.150 nan 0.000 0.493 125 P HA 0.359 nan 4.420 nan 0.000 0.279 125 P C -0.710 176.545 177.300 -0.075 0.000 1.276 125 P CA -0.429 62.669 63.100 -0.004 0.000 0.801 125 P CB 1.181 32.763 31.700 -0.197 0.000 1.127 126 S N -0.491 115.111 115.700 -0.164 0.000 2.519 126 S HA 0.393 4.863 4.470 0.001 0.000 0.309 126 S C -0.398 173.853 174.600 -0.581 0.000 1.100 126 S CA -0.611 57.372 58.200 -0.362 0.000 1.059 126 S CB 1.112 64.062 63.200 -0.416 0.000 1.008 126 S HN 0.186 nan 8.310 nan 0.000 0.478 127 V N 4.522 124.151 119.914 -0.475 0.000 2.328 127 V HA 0.419 4.539 4.120 0.001 0.000 0.278 127 V C -1.312 174.607 176.094 -0.292 0.000 1.021 127 V CA -0.591 61.496 62.300 -0.356 0.000 0.838 127 V CB -0.067 31.643 31.823 -0.188 0.000 0.999 127 V HN 0.764 nan 8.190 nan 0.000 0.447 128 Y N 5.550 125.867 120.300 0.027 0.000 2.409 128 Y HA 0.617 5.167 4.550 0.001 0.000 0.339 128 Y C -2.354 173.576 175.900 0.051 0.000 1.033 128 Y CA -3.430 54.693 58.100 0.038 0.000 1.094 128 Y CB 1.403 39.887 38.460 0.040 0.000 1.210 128 Y HN 0.436 nan 8.280 nan 0.000 0.456 129 P HA 0.374 nan 4.420 nan 0.000 0.282 129 P C -1.034 176.360 177.300 0.157 0.000 1.249 129 P CA -0.423 62.783 63.100 0.177 0.000 0.806 129 P CB 0.985 32.784 31.700 0.165 0.000 0.984 130 L N 1.876 123.182 121.223 0.137 0.000 2.318 130 L HA 0.683 5.023 4.340 0.001 0.000 0.277 130 L C 0.088 176.986 176.870 0.047 0.000 1.008 130 L CA -0.704 54.190 54.840 0.090 0.000 0.846 130 L CB 1.272 43.381 42.059 0.082 0.000 1.220 130 L HN 0.356 nan 8.230 nan 0.000 0.423 131 A N 4.518 127.379 122.820 0.068 0.000 2.320 131 A HA 0.896 5.216 4.320 0.001 0.000 0.334 131 A C -2.422 175.206 177.584 0.073 0.000 1.147 131 A CA -1.542 50.545 52.037 0.083 0.000 0.820 131 A CB 0.629 19.754 19.000 0.209 0.000 1.218 131 A HN 0.442 nan 8.150 nan 0.000 0.482 132 P HA 0.121 nan 4.420 nan 0.000 0.267 132 P C 1.333 178.678 177.300 0.075 0.000 1.201 132 P CA 0.760 63.902 63.100 0.071 0.000 0.775 132 P CB 0.481 32.245 31.700 0.106 0.000 0.854 133 G N 0.896 109.726 108.800 0.049 0.000 2.955 133 G HA2 -0.270 3.691 3.960 0.001 0.000 0.210 133 G HA3 -0.270 3.691 3.960 0.001 0.000 0.210 133 G C 0.991 175.919 174.900 0.048 0.000 1.364 133 G CA 1.804 46.928 45.100 0.040 0.000 0.788 133 G HN 0.542 nan 8.290 nan 0.000 0.715 134 S N -2.281 113.445 115.700 0.044 0.000 2.707 134 S HA 0.301 4.771 4.470 0.001 0.000 0.224 134 S C 0.963 175.584 174.600 0.035 0.000 0.931 134 S CA 0.431 58.655 58.200 0.040 0.000 1.243 134 S CB -0.358 62.859 63.200 0.028 0.000 0.949 134 S HN 0.960 nan 8.310 nan 0.000 0.384 135 A N 2.202 125.039 122.820 0.029 0.000 3.030 135 A HA 0.632 4.953 4.320 0.001 0.000 0.273 135 A C 1.412 179.015 177.584 0.031 0.000 1.841 135 A CA 0.635 52.686 52.037 0.024 0.000 1.479 135 A CB -0.842 18.169 19.000 0.019 0.000 1.048 135 A HN 0.609 nan 8.150 nan 0.000 0.612 136 A N 1.040 123.882 122.820 0.037 0.000 2.139 136 A HA -0.181 4.139 4.320 0.001 0.000 0.221 136 A C 1.568 179.174 177.584 0.036 0.000 1.159 136 A CA 1.374 53.439 52.037 0.047 0.000 0.662 136 A CB -0.329 18.697 19.000 0.043 0.000 0.796 136 A HN 0.780 nan 8.150 nan 0.000 0.463 137 Q N 1.483 121.298 119.800 0.024 0.000 3.107 137 Q HA 0.106 4.447 4.340 0.001 0.000 0.268 137 Q C -0.866 175.145 176.000 0.018 0.000 1.382 137 Q CA 0.611 56.425 55.803 0.018 0.000 0.927 137 Q CB -0.704 28.041 28.738 0.012 0.000 1.755 137 Q HN 0.445 nan 8.270 nan 0.000 0.545 138 T N 0.220 114.787 114.554 0.022 0.000 3.223 138 T HA 0.310 4.660 4.350 0.001 0.000 0.334 138 T C -0.773 173.938 174.700 0.019 0.000 0.940 138 T CA -0.993 61.118 62.100 0.019 0.000 1.272 138 T CB 0.315 69.195 68.868 0.020 0.000 0.982 138 T HN 0.597 nan 8.240 nan 0.000 0.512 139 N N 0.747 119.456 118.700 0.015 0.000 6.799 139 N HA -0.176 4.564 4.740 0.001 0.000 0.418 139 N C 0.154 175.674 175.510 0.016 0.000 0.942 139 N CA 0.877 53.934 53.050 0.013 0.000 1.476 139 N CB -1.224 37.268 38.487 0.009 0.000 0.802 139 N HN 1.070 nan 8.380 nan 0.000 0.350 140 S N -1.284 114.422 115.700 0.012 0.000 2.669 140 S HA 0.783 5.254 4.470 0.001 0.000 0.270 140 S C 0.771 175.377 174.600 0.010 0.000 1.225 140 S CA -0.064 58.144 58.200 0.012 0.000 0.991 140 S CB 1.105 64.309 63.200 0.007 0.000 0.987 140 S HN 0.708 nan 8.310 nan 0.000 0.552 141 M N -1.204 118.402 119.600 0.011 0.000 7.319 141 M HA -0.160 4.320 4.480 0.001 0.000 0.154 141 M C -0.774 175.528 176.300 0.004 0.000 0.480 141 M CA 0.666 55.965 55.300 -0.002 0.000 1.311 141 M CB -1.440 31.147 32.600 -0.022 0.000 0.421 141 M HN 1.195 nan 8.290 nan 0.000 0.241 142 V N -0.481 119.413 119.914 -0.034 0.000 2.885 142 V HA 0.521 4.641 4.120 0.001 0.000 0.254 142 V C -1.065 174.940 176.094 -0.149 0.000 1.772 142 V CA 0.139 62.407 62.300 -0.053 0.000 0.915 142 V CB 2.099 33.929 31.823 0.012 0.000 1.342 142 V HN 1.193 nan 8.190 nan 0.000 0.459 143 T N 4.786 119.244 114.554 -0.159 0.000 2.823 143 T HA 0.888 5.238 4.350 0.001 0.000 0.279 143 T C -0.854 173.681 174.700 -0.275 0.000 0.998 143 T CA -0.580 61.389 62.100 -0.219 0.000 0.994 143 T CB 1.662 70.443 68.868 -0.145 0.000 0.960 143 T HN 0.619 nan 8.240 nan 0.000 0.448 144 L N 1.553 122.552 121.223 -0.374 0.000 2.235 144 L HA 1.003 5.343 4.340 0.001 0.000 0.260 144 L C 0.789 177.535 176.870 -0.205 0.000 1.025 144 L CA -0.373 54.243 54.840 -0.373 0.000 0.836 144 L CB 1.744 43.443 42.059 -0.601 0.000 1.395 144 L HN 1.159 nan 8.230 nan 0.000 0.443 145 G N -1.751 107.029 108.800 -0.033 0.000 2.721 145 G HA2 0.582 4.542 3.960 0.001 0.000 0.296 145 G HA3 0.582 4.542 3.960 0.001 0.000 0.296 145 G C -2.108 173.010 174.900 0.363 0.000 1.383 145 G CA -0.431 44.773 45.100 0.173 0.000 0.788 145 G HN 0.659 nan 8.290 nan 0.000 0.500 146 c N -0.058 118.732 118.600 0.317 0.000 2.924 146 c HA 0.572 5.142 4.570 0.001 0.000 0.400 146 c C -1.501 172.673 174.090 0.140 0.000 1.032 146 c CA -0.698 55.755 56.329 0.207 0.000 1.236 146 c CB 0.105 42.669 42.510 0.092 0.000 1.660 146 c HN 0.896 nan 8.230 nan 0.000 0.510 147 L N 6.926 128.222 121.223 0.121 0.000 2.296 147 L HA 0.801 5.141 4.340 0.001 0.000 0.286 147 L C -0.646 176.239 176.870 0.024 0.000 1.023 147 L CA 0.052 54.958 54.840 0.110 0.000 0.812 147 L CB 1.665 43.829 42.059 0.175 0.000 1.223 147 L HN 0.500 nan 8.230 nan 0.000 0.421 148 V N 5.764 125.698 119.914 0.032 0.000 2.275 148 V HA 0.399 4.519 4.120 0.001 0.000 0.272 148 V C -0.028 176.131 176.094 0.108 0.000 1.028 148 V CA -0.676 61.615 62.300 -0.016 0.000 0.810 148 V CB 0.712 32.505 31.823 -0.049 0.000 1.043 148 V HN 0.736 nan 8.190 nan 0.000 0.453 149 K N 3.397 123.818 120.400 0.035 0.000 2.235 149 K HA 0.645 4.965 4.320 0.001 0.000 0.266 149 K C 0.407 177.078 176.600 0.118 0.000 0.980 149 K CA 0.220 56.571 56.287 0.107 0.000 0.849 149 K CB 1.366 33.941 32.500 0.125 0.000 1.098 149 K HN 0.937 nan 8.250 nan 0.000 0.445 150 G N 4.231 113.114 108.800 0.137 0.000 2.871 150 G HA2 -0.198 3.762 3.960 0.001 0.000 0.262 150 G HA3 -0.198 3.762 3.960 0.001 0.000 0.262 150 G C -1.063 173.928 174.900 0.152 0.000 1.126 150 G CA 0.155 45.300 45.100 0.076 0.000 1.130 150 G HN 0.666 nan 8.290 nan 0.000 0.549 151 Y N -1.188 119.144 120.300 0.054 0.000 2.857 151 Y HA 0.931 5.481 4.550 0.001 0.000 0.318 151 Y C -0.460 175.618 175.900 0.297 0.000 1.313 151 Y CA -3.031 55.091 58.100 0.037 0.000 1.117 151 Y CB 1.299 39.578 38.460 -0.301 0.000 1.344 151 Y HN 0.896 nan 8.280 nan 0.000 0.525 152 F N 1.046 121.198 119.950 0.336 0.000 2.648 152 F HA 0.389 4.917 4.527 0.001 0.000 0.312 152 F C -3.089 172.983 175.800 0.453 0.000 1.028 152 F CA -1.386 56.831 58.000 0.362 0.000 1.035 152 F CB 1.317 40.430 39.000 0.188 0.000 1.278 152 F HN 0.465 nan 8.300 nan 0.000 0.508 153 P HA 0.139 nan 4.420 nan 0.000 0.289 153 P C 0.000 177.260 177.300 -0.067 0.000 1.299 153 P CA 0.144 62.931 63.100 -0.522 0.000 0.766 153 P CB 0.849 32.287 31.700 -0.437 0.000 1.226 154 E N -0.481 119.512 120.200 -0.345 0.000 2.401 154 E HA -0.045 4.305 4.350 0.001 0.000 0.199 154 E C -1.520 175.010 176.600 -0.117 0.000 1.023 154 E CA 0.643 56.732 56.400 -0.518 0.000 0.859 154 E CB -2.147 27.130 29.700 -0.705 0.000 0.780 154 E HN 0.335 nan 8.360 nan 0.000 0.523 155 P HA 0.119 nan 4.420 nan 0.000 0.291 155 P C -1.347 175.982 177.300 0.049 0.000 1.340 155 P CA -0.279 62.823 63.100 0.003 0.000 0.799 155 P CB 1.278 32.966 31.700 -0.020 0.000 0.917 156 V N 0.844 120.736 119.914 -0.036 0.000 2.841 156 V HA 0.903 5.023 4.120 0.001 0.000 0.310 156 V C -0.458 175.574 176.094 -0.104 0.000 1.090 156 V CA -0.823 61.401 62.300 -0.127 0.000 0.930 156 V CB 2.075 33.655 31.823 -0.405 0.000 1.014 156 V HN 0.513 nan 8.190 nan 0.000 0.425 157 T N 0.409 114.897 114.554 -0.109 0.000 2.841 157 T HA 0.830 5.180 4.350 0.001 0.000 0.283 157 T C -0.876 173.747 174.700 -0.128 0.000 1.000 157 T CA -0.743 61.301 62.100 -0.093 0.000 0.977 157 T CB 1.655 70.481 68.868 -0.069 0.000 0.979 157 T HN 1.039 nan 8.240 nan 0.000 0.446 158 V N 3.538 123.375 119.914 -0.127 0.000 2.525 158 V HA 0.749 4.870 4.120 0.001 0.000 0.299 158 V C 0.292 176.257 176.094 -0.215 0.000 1.034 158 V CA -0.497 61.678 62.300 -0.207 0.000 0.863 158 V CB 1.706 33.410 31.823 -0.198 0.000 0.999 158 V HN 1.331 nan 8.190 nan 0.000 0.423 159 T N 0.586 114.964 114.554 -0.293 0.000 2.916 159 T HA 0.723 5.074 4.350 0.001 0.000 0.292 159 T C -1.444 173.028 174.700 -0.380 0.000 1.064 159 T CA -0.725 61.252 62.100 -0.205 0.000 1.011 159 T CB 1.934 70.754 68.868 -0.080 0.000 1.152 159 T HN 0.412 nan 8.240 nan 0.000 0.510 160 W N 1.320 122.616 121.300 -0.008 0.000 2.471 160 W HA 0.550 5.210 4.660 0.000 0.000 0.318 160 W C -0.004 176.514 176.519 -0.001 0.000 1.034 160 W CA -0.450 56.890 57.345 -0.008 0.000 1.224 160 W CB 0.799 30.248 29.460 -0.018 0.000 1.335 160 W HN 0.806 nan 8.180 nan 0.000 0.452 161 N N 2.408 121.222 118.700 0.189 0.000 2.708 161 N HA -0.222 4.518 4.740 0.001 0.000 0.255 161 N C 0.138 175.694 175.510 0.076 0.000 1.046 161 N CA 1.459 54.584 53.050 0.126 0.000 0.715 161 N CB -1.588 36.984 38.487 0.142 0.000 0.895 161 N HN 0.571 nan 8.380 nan 0.000 0.545 162 S N -1.836 113.884 115.700 0.034 0.000 3.462 162 S HA -0.191 4.279 4.470 0.001 0.000 0.370 162 S C 1.496 176.113 174.600 0.027 0.000 1.028 162 S CA 2.129 60.336 58.200 0.013 0.000 1.119 162 S CB -1.378 61.828 63.200 0.010 0.000 0.906 162 S HN 1.436 nan 8.310 nan 0.000 0.471 163 G N -0.453 108.377 108.800 0.050 0.000 2.279 163 G HA2 -0.363 3.597 3.960 0.001 0.000 0.223 163 G HA3 -0.363 3.597 3.960 0.001 0.000 0.223 163 G C 1.113 176.053 174.900 0.067 0.000 1.015 163 G CA 0.853 45.986 45.100 0.056 0.000 0.621 163 G HN 1.571 nan 8.290 nan 0.000 0.506 164 S N -0.074 115.665 115.700 0.065 0.000 2.374 164 S HA 0.077 4.547 4.470 0.001 0.000 0.227 164 S C 1.318 175.957 174.600 0.066 0.000 1.037 164 S CA 1.443 59.678 58.200 0.059 0.000 1.024 164 S CB -0.043 63.191 63.200 0.056 0.000 0.861 164 S HN 1.307 nan 8.310 nan 0.000 0.456 165 L N 2.198 123.481 121.223 0.100 0.000 2.259 165 L HA 0.430 4.770 4.340 0.001 0.000 0.288 165 L C 0.694 177.630 176.870 0.110 0.000 1.051 165 L CA 0.143 55.037 54.840 0.089 0.000 0.824 165 L CB 1.274 43.392 42.059 0.098 0.000 1.206 165 L HN 0.438 nan 8.230 nan 0.000 0.429 166 S N 0.490 116.225 115.700 0.060 0.000 2.628 166 S HA 0.119 4.590 4.470 0.001 0.000 0.246 166 S C 0.701 175.315 174.600 0.024 0.000 1.062 166 S CA -0.083 58.156 58.200 0.064 0.000 1.028 166 S CB 0.256 63.489 63.200 0.054 0.000 0.985 166 S HN 0.536 nan 8.310 nan 0.000 0.551 167 S N 1.195 116.890 115.700 -0.008 0.000 2.580 167 S HA 0.485 4.955 4.470 0.001 0.000 0.274 167 S C 1.229 175.779 174.600 -0.082 0.000 1.329 167 S CA 0.619 58.800 58.200 -0.031 0.000 1.036 167 S CB 0.011 63.192 63.200 -0.031 0.000 0.919 167 S HN 1.631 nan 8.310 nan 0.000 0.515 168 G N 2.169 110.917 108.800 -0.086 0.000 2.341 168 G HA2 -0.178 3.783 3.960 0.001 0.000 0.292 168 G HA3 -0.178 3.783 3.960 0.001 0.000 0.292 168 G C -0.148 174.592 174.900 -0.266 0.000 1.021 168 G CA 0.419 45.415 45.100 -0.173 0.000 0.905 168 G HN 0.941 nan 8.290 nan 0.000 0.508 169 V N 0.110 119.938 119.914 -0.144 0.000 2.555 169 V HA 0.591 4.711 4.120 0.001 0.000 0.302 169 V C 0.046 176.205 176.094 0.108 0.000 1.038 169 V CA -0.813 61.435 62.300 -0.086 0.000 0.887 169 V CB 1.872 33.728 31.823 0.055 0.000 0.991 169 V HN 0.455 nan 8.190 nan 0.000 0.434 170 H N 1.674 120.717 119.070 -0.045 0.000 2.906 170 H HA 0.381 4.937 4.556 0.001 0.000 0.324 170 H C -0.721 174.471 175.328 -0.227 0.000 0.973 170 H CA -0.628 55.288 56.048 -0.220 0.000 1.321 170 H CB 1.715 31.250 29.762 -0.379 0.000 1.535 170 H HN 0.565 nan 8.280 nan 0.000 0.518 171 T N 4.527 119.037 114.554 -0.073 0.000 2.744 171 T HA 0.202 4.553 4.350 0.001 0.000 0.291 171 T C -0.119 174.497 174.700 -0.139 0.000 0.957 171 T CA -0.527 61.583 62.100 0.017 0.000 1.002 171 T CB 0.061 68.965 68.868 0.061 0.000 0.919 171 T HN 0.208 nan 8.240 nan 0.000 0.468 172 F N 3.989 124.001 119.950 0.103 0.000 2.412 172 F HA 0.371 4.898 4.527 0.001 0.000 0.348 172 F C -1.761 174.080 175.800 0.068 0.000 1.102 172 F CA -2.655 55.391 58.000 0.076 0.000 1.196 172 F CB -0.038 39.011 39.000 0.082 0.000 1.144 172 F HN 0.327 nan 8.300 nan 0.000 0.541 173 P HA 0.082 nan 4.420 nan 0.000 0.265 173 P C -0.681 176.717 177.300 0.163 0.000 1.193 173 P CA -0.087 63.093 63.100 0.134 0.000 0.765 173 P CB 0.427 32.187 31.700 0.100 0.000 0.823 174 A N 3.360 126.264 122.820 0.139 0.000 2.520 174 A HA 0.239 4.559 4.320 0.001 0.000 0.235 174 A C -0.074 177.635 177.584 0.209 0.000 1.065 174 A CA 0.191 52.333 52.037 0.176 0.000 0.764 174 A CB -0.038 19.024 19.000 0.104 0.000 1.002 174 A HN 0.394 nan 8.150 nan 0.000 0.502 175 V N 3.866 123.901 119.914 0.202 0.000 2.444 175 V HA 0.281 4.401 4.120 0.001 0.000 0.294 175 V C -0.114 176.023 176.094 0.073 0.000 1.022 175 V CA -0.568 61.817 62.300 0.141 0.000 0.850 175 V CB 1.243 33.114 31.823 0.080 0.000 0.992 175 V HN 0.854 nan 8.190 nan 0.000 0.426 176 L N 4.432 125.653 121.223 -0.002 0.000 2.439 176 L HA 0.585 4.926 4.340 0.001 0.000 0.269 176 L C -0.189 176.574 176.870 -0.179 0.000 1.179 176 L CA 0.734 55.394 54.840 -0.300 0.000 0.828 176 L CB 1.033 42.896 42.059 -0.326 0.000 1.106 176 L HN 0.843 nan 8.230 nan 0.000 0.467 177 Q N 2.365 122.033 119.800 -0.220 0.000 2.476 177 Q HA 0.303 4.644 4.340 0.001 0.000 0.236 177 Q C -0.470 175.442 176.000 -0.146 0.000 0.844 177 Q CA 0.273 55.996 55.803 -0.133 0.000 0.972 177 Q CB 0.990 29.677 28.738 -0.084 0.000 1.498 177 Q HN 0.662 nan 8.270 nan 0.000 0.454 178 S N 4.066 119.689 115.700 -0.128 0.000 3.682 178 S HA -0.166 4.305 4.470 0.001 0.000 0.354 178 S C -0.380 174.109 174.600 -0.184 0.000 1.034 178 S CA 1.135 59.259 58.200 -0.128 0.000 1.084 178 S CB -1.248 61.895 63.200 -0.095 0.000 0.903 178 S HN 0.899 nan 8.310 nan 0.000 0.470 179 D N -1.173 119.083 120.400 -0.241 0.000 2.945 179 D HA -0.194 4.447 4.640 0.001 0.000 0.225 179 D C -0.295 175.787 176.300 -0.363 0.000 1.158 179 D CA 1.335 55.116 54.000 -0.365 0.000 0.805 179 D CB -1.098 39.445 40.800 -0.428 0.000 1.098 179 D HN 0.619 nan 8.370 nan 0.000 0.426 180 L N 0.525 121.570 121.223 -0.298 0.000 2.476 180 L HA 0.348 4.689 4.340 0.001 0.000 0.269 180 L C -0.187 176.480 176.870 -0.338 0.000 0.965 180 L CA -0.896 53.810 54.840 -0.222 0.000 0.845 180 L CB 1.430 43.415 42.059 -0.124 0.000 1.259 180 L HN -0.162 nan 8.230 nan 0.000 0.403 181 Y N 1.194 121.280 120.300 -0.357 0.000 2.301 181 Y HA 0.441 4.992 4.550 0.001 0.000 0.328 181 Y C 0.629 176.236 175.900 -0.487 0.000 1.242 181 Y CA 0.071 57.845 58.100 -0.542 0.000 1.323 181 Y CB 1.607 39.472 38.460 -0.992 0.000 1.266 181 Y HN 0.369 nan 8.280 nan 0.000 0.527 182 T N 4.462 119.001 114.554 -0.025 0.000 2.928 182 T HA 0.524 4.875 4.350 0.001 0.000 0.296 182 T C -1.445 173.359 174.700 0.173 0.000 1.000 182 T CA -0.688 61.468 62.100 0.092 0.000 0.989 182 T CB 0.881 69.786 68.868 0.061 0.000 1.005 182 T HN 0.554 nan 8.240 nan 0.000 0.442 183 L N 2.743 124.114 121.223 0.247 0.000 2.371 183 L HA 0.935 5.276 4.340 0.001 0.000 0.262 183 L C -0.813 176.168 176.870 0.185 0.000 1.006 183 L CA -0.452 54.525 54.840 0.229 0.000 0.818 183 L CB 2.065 44.287 42.059 0.272 0.000 1.354 183 L HN 0.792 nan 8.230 nan 0.000 0.415 184 S N 1.601 117.432 115.700 0.218 0.000 2.618 184 S HA 0.799 5.269 4.470 0.001 0.000 0.277 184 S C -1.058 173.782 174.600 0.401 0.000 1.138 184 S CA -0.595 57.737 58.200 0.221 0.000 0.844 184 S CB 1.847 65.109 63.200 0.102 0.000 1.127 184 S HN 0.789 nan 8.310 nan 0.000 0.474 185 S N 0.493 116.432 115.700 0.398 0.000 2.546 185 S HA 0.799 5.269 4.470 0.001 0.000 0.274 185 S C -1.102 173.809 174.600 0.518 0.000 1.121 185 S CA -0.241 58.266 58.200 0.512 0.000 0.887 185 S CB 1.469 64.933 63.200 0.441 0.000 1.094 185 S HN 1.689 nan 8.310 nan 0.000 0.474 186 S N 2.362 118.326 115.700 0.440 0.000 2.526 186 S HA 0.831 5.301 4.470 0.001 0.000 0.293 186 S C -1.118 173.396 174.600 -0.144 0.000 1.092 186 S CA -0.665 57.635 58.200 0.166 0.000 0.980 186 S CB 1.495 64.829 63.200 0.224 0.000 1.048 186 S HN 1.167 nan 8.310 nan 0.000 0.483 187 V N 2.385 122.038 119.914 -0.434 0.000 2.760 187 V HA 0.770 4.890 4.120 0.001 0.000 0.309 187 V C -0.893 174.912 176.094 -0.482 0.000 1.077 187 V CA -0.042 61.883 62.300 -0.626 0.000 0.910 187 V CB 2.186 33.270 31.823 -1.233 0.000 1.008 187 V HN 1.137 nan 8.190 nan 0.000 0.424 188 T N 5.876 120.205 114.554 -0.375 0.000 2.856 188 T HA 0.817 5.167 4.350 0.001 0.000 0.283 188 T C -0.560 174.004 174.700 -0.227 0.000 1.008 188 T CA -0.206 61.731 62.100 -0.272 0.000 0.997 188 T CB 1.527 70.272 68.868 -0.206 0.000 0.992 188 T HN 1.280 nan 8.240 nan 0.000 0.454 189 V N 0.404 120.213 119.914 -0.175 0.000 3.226 189 V HA 0.771 4.891 4.120 0.001 0.000 0.304 189 V C -3.266 172.799 176.094 -0.048 0.000 1.336 189 V CA -3.127 59.108 62.300 -0.108 0.000 1.066 189 V CB 1.577 33.336 31.823 -0.108 0.000 1.087 189 V HN 0.516 nan 8.190 nan 0.000 0.451 190 P HA 0.374 nan 4.420 nan 0.000 0.275 190 P C 0.781 178.109 177.300 0.047 0.000 1.227 190 P CA 0.200 63.307 63.100 0.012 0.000 0.781 190 P CB 1.228 32.935 31.700 0.012 0.000 0.906 191 S N 1.941 117.669 115.700 0.047 0.000 2.378 191 S HA -0.247 4.223 4.470 0.001 0.000 0.229 191 S C 1.961 176.609 174.600 0.081 0.000 1.052 191 S CA 2.410 60.653 58.200 0.073 0.000 1.084 191 S CB -1.194 62.035 63.200 0.047 0.000 0.950 191 S HN 0.730 nan 8.310 nan 0.000 0.440 192 S N 1.788 117.519 115.700 0.051 0.000 2.383 192 S HA -0.172 4.298 4.470 0.001 0.000 0.229 192 S C 1.943 176.577 174.600 0.056 0.000 1.030 192 S CA 1.686 59.910 58.200 0.040 0.000 1.002 192 S CB -1.405 61.810 63.200 0.025 0.000 0.829 192 S HN 0.754 nan 8.310 nan 0.000 0.467 193 T N -4.177 110.426 114.554 0.082 0.000 3.113 193 T HA 0.107 4.457 4.350 0.001 0.000 0.263 193 T C -0.096 174.731 174.700 0.211 0.000 1.143 193 T CA 0.091 62.255 62.100 0.108 0.000 1.090 193 T CB -0.523 68.396 68.868 0.086 0.000 0.922 193 T HN 0.643 nan 8.240 nan 0.000 0.521 194 W N 0.591 121.881 121.300 -0.018 0.000 3.372 194 W HA 0.477 5.137 4.660 0.001 0.000 0.315 194 W C -2.821 173.692 176.519 -0.010 0.000 1.223 194 W CA -2.170 55.166 57.345 -0.014 0.000 1.202 194 W CB 1.577 31.022 29.460 -0.025 0.000 1.367 194 W HN -0.221 nan 8.180 nan 0.000 0.531 195 P HA -0.087 nan 4.420 nan 0.000 0.242 195 P C 1.548 178.529 177.300 -0.531 0.000 1.197 195 P CA 1.563 63.847 63.100 -1.360 0.000 0.765 195 P CB 0.174 31.095 31.700 -1.298 0.000 0.936 196 S N -1.005 114.560 115.700 -0.224 0.000 2.372 196 S HA -0.171 4.299 4.470 0.001 0.000 0.227 196 S C 1.000 175.582 174.600 -0.030 0.000 1.044 196 S CA 1.096 59.239 58.200 -0.095 0.000 1.050 196 S CB -0.738 62.443 63.200 -0.032 0.000 0.901 196 S HN 0.120 nan 8.310 nan 0.000 0.447 197 E N 2.268 122.501 120.200 0.055 0.000 2.277 197 E HA 0.304 4.654 4.350 0.001 0.000 0.274 197 E C -0.398 176.319 176.600 0.195 0.000 1.022 197 E CA -0.108 56.361 56.400 0.115 0.000 0.853 197 E CB 1.298 31.081 29.700 0.139 0.000 1.086 197 E HN 0.556 nan 8.360 nan 0.000 0.397 198 T N -1.475 113.175 114.554 0.160 0.000 2.739 198 T HA 0.313 4.663 4.350 0.001 0.000 0.298 198 T C 0.156 174.995 174.700 0.232 0.000 0.929 198 T CA -0.754 61.465 62.100 0.198 0.000 1.014 198 T CB 0.003 68.947 68.868 0.126 0.000 0.914 198 T HN 0.064 nan 8.240 nan 0.000 0.509 199 V N 4.676 124.783 119.914 0.322 0.000 2.320 199 V HA 0.423 4.543 4.120 0.001 0.000 0.265 199 V C 0.835 177.110 176.094 0.303 0.000 1.048 199 V CA -0.498 61.953 62.300 0.250 0.000 0.865 199 V CB 0.675 32.538 31.823 0.068 0.000 1.043 199 V HN 1.063 nan 8.190 nan 0.000 0.474 200 T N 4.490 119.213 114.554 0.281 0.000 2.859 200 T HA 0.304 4.654 4.350 0.001 0.000 0.281 200 T C -0.343 174.451 174.700 0.156 0.000 1.005 200 T CA -0.492 61.737 62.100 0.215 0.000 1.025 200 T CB 1.106 70.046 68.868 0.120 0.000 0.977 200 T HN 0.730 nan 8.240 nan 0.000 0.458 201 c N 6.151 124.718 118.600 -0.054 0.000 2.223 201 c HA 0.522 5.092 4.570 0.001 0.000 0.324 201 c C 0.229 174.101 174.090 -0.364 0.000 1.196 201 c CA -0.794 55.208 56.329 -0.544 0.000 1.628 201 c CB -2.085 40.002 42.510 -0.706 0.000 2.229 201 c HN 0.954 nan 8.230 nan 0.000 0.486 202 N N 4.120 122.611 118.700 -0.348 0.000 2.414 202 N HA 0.497 5.237 4.740 0.001 0.000 0.256 202 N C -0.919 174.444 175.510 -0.244 0.000 1.029 202 N CA -0.399 52.520 53.050 -0.219 0.000 0.948 202 N CB 1.394 39.796 38.487 -0.142 0.000 1.102 202 N HN 0.502 nan 8.380 nan 0.000 0.496 203 V N 1.446 121.242 119.914 -0.195 0.000 2.604 203 V HA 0.797 4.918 4.120 0.001 0.000 0.305 203 V C -0.354 175.658 176.094 -0.137 0.000 1.043 203 V CA -0.699 61.487 62.300 -0.188 0.000 0.888 203 V CB 1.549 33.249 31.823 -0.205 0.000 0.995 203 V HN 0.733 nan 8.190 nan 0.000 0.429 204 A N 2.497 125.241 122.820 -0.127 0.000 2.414 204 A HA 0.786 5.106 4.320 0.001 0.000 0.306 204 A C -0.841 176.712 177.584 -0.052 0.000 1.054 204 A CA -0.465 51.523 52.037 -0.082 0.000 0.724 204 A CB 1.321 20.277 19.000 -0.073 0.000 1.267 204 A HN 1.035 nan 8.150 nan 0.000 0.418 205 H N 3.496 122.471 119.070 -0.158 0.000 2.538 205 H HA 0.263 4.819 4.556 0.001 0.000 0.239 205 H C -2.430 172.842 175.328 -0.094 0.000 1.401 205 H CA -1.590 54.357 56.048 -0.168 0.000 1.499 205 H CB 1.446 31.074 29.762 -0.225 0.000 1.624 205 H HN 0.374 nan 8.280 nan 0.000 0.524 206 P HA -0.180 nan 4.420 nan 0.000 0.217 206 P C 1.510 178.623 177.300 -0.312 0.000 1.148 206 P CA 1.951 64.928 63.100 -0.205 0.000 0.834 206 P CB 0.133 31.759 31.700 -0.123 0.000 0.783 207 A N -0.393 122.113 122.820 -0.523 0.000 2.084 207 A HA -0.169 4.151 4.320 0.001 0.000 0.221 207 A C 1.708 179.081 177.584 -0.352 0.000 1.161 207 A CA 2.161 53.935 52.037 -0.438 0.000 0.653 207 A CB -1.057 17.688 19.000 -0.425 0.000 0.802 207 A HN 0.370 nan 8.150 nan 0.000 0.457 208 S N -2.900 112.539 115.700 -0.436 0.000 2.977 208 S HA 0.356 4.826 4.470 0.001 0.000 0.250 208 S C 0.339 174.885 174.600 -0.090 0.000 1.005 208 S CA 0.577 58.690 58.200 -0.146 0.000 1.081 208 S CB -0.471 62.737 63.200 0.014 0.000 1.018 208 S HN 0.811 nan 8.310 nan 0.000 0.539 209 S N 0.845 116.474 115.700 -0.118 0.000 3.364 209 S HA -0.166 4.304 4.470 0.001 0.000 0.361 209 S C 0.368 174.942 174.600 -0.043 0.000 1.107 209 S CA 1.323 59.481 58.200 -0.070 0.000 1.029 209 S CB -2.350 60.824 63.200 -0.043 0.000 0.912 209 S HN 0.819 nan 8.310 nan 0.000 0.513 210 T N 1.926 116.459 114.554 -0.036 0.000 2.817 210 T HA 0.539 4.890 4.350 0.001 0.000 0.293 210 T C 0.007 174.696 174.700 -0.019 0.000 0.964 210 T CA -0.359 61.742 62.100 0.003 0.000 1.085 210 T CB 1.259 70.169 68.868 0.071 0.000 0.921 210 T HN 0.338 nan 8.240 nan 0.000 0.502 211 K N 2.811 123.194 120.400 -0.028 0.000 2.615 211 K HA 0.577 4.897 4.320 0.001 0.000 0.249 211 K C -1.431 175.144 176.600 -0.043 0.000 0.977 211 K CA -0.786 55.476 56.287 -0.042 0.000 0.833 211 K CB 0.916 33.393 32.500 -0.039 0.000 1.208 211 K HN 0.472 nan 8.250 nan 0.000 0.443 212 V N -0.871 119.007 119.914 -0.060 0.000 3.087 212 V HA 0.751 4.872 4.120 0.001 0.000 0.306 212 V C -1.455 174.596 176.094 -0.072 0.000 1.187 212 V CA -0.798 61.469 62.300 -0.056 0.000 0.999 212 V CB 2.286 34.075 31.823 -0.057 0.000 1.049 212 V HN 0.741 nan 8.190 nan 0.000 0.431 213 D N 1.480 121.849 120.400 -0.051 0.000 2.481 213 D HA 0.766 5.407 4.640 0.001 0.000 0.244 213 D C -0.996 175.286 176.300 -0.029 0.000 1.057 213 D CA -0.395 53.573 54.000 -0.055 0.000 0.848 213 D CB 2.208 42.989 40.800 -0.031 0.000 1.388 213 D HN 0.696 nan 8.370 nan 0.000 0.475 214 K N 1.260 121.642 120.400 -0.030 0.000 2.579 214 K HA 0.269 4.589 4.320 0.001 0.000 0.250 214 K C -1.056 175.588 176.600 0.072 0.000 0.952 214 K CA -0.727 55.571 56.287 0.020 0.000 0.857 214 K CB 1.147 33.653 32.500 0.011 0.000 1.123 214 K HN 0.234 nan 8.250 nan 0.000 0.433 215 K N 3.339 123.798 120.400 0.098 0.000 2.295 215 K HA 0.201 4.521 4.320 0.001 0.000 0.270 215 K C -0.533 176.184 176.600 0.195 0.000 1.011 215 K CA -0.371 56.006 56.287 0.150 0.000 0.953 215 K CB 0.452 33.029 32.500 0.128 0.000 0.956 215 K HN 0.418 nan 8.250 nan 0.000 0.477 216 I N 5.660 126.394 120.570 0.274 0.000 2.310 216 I HA 0.081 4.251 4.170 0.001 0.000 0.287 216 I C -0.365 176.036 176.117 0.474 0.000 1.073 216 I CA -0.534 60.959 61.300 0.321 0.000 1.216 216 I CB 0.710 38.855 38.000 0.242 0.000 1.415 216 I HN 0.235 nan 8.210 nan 0.000 0.480 217 V N 5.762 125.869 119.914 0.322 0.000 2.567 217 V HA 0.698 4.819 4.120 0.001 0.000 0.289 217 V C -1.919 174.338 176.094 0.272 0.000 1.049 217 V CA -1.601 60.844 62.300 0.242 0.000 0.969 217 V CB 0.668 32.565 31.823 0.122 0.000 0.995 217 V HN 0.539 nan 8.190 nan 0.000 0.471 218 P HA 0.243 nan 4.420 nan 0.000 0.272 218 P C -0.396 176.969 177.300 0.108 0.000 1.254 218 P CA -0.300 62.889 63.100 0.150 0.000 0.795 218 P CB 0.715 32.342 31.700 -0.121 0.000 1.022 219 R N 0.000 120.564 120.500 0.106 0.000 2.786 219 R HA 0.000 4.340 4.340 0.001 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