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 1f3f_1_B DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIGGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.072 176.094 -0.036 0.000 1.182 6 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 6 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 7 N N 1.692 120.318 118.700 -0.123 0.000 2.521 7 N HA 0.061 4.801 4.740 0.001 0.000 0.188 7 N C 0.572 176.001 175.510 -0.135 0.000 1.146 7 N CA 0.382 53.288 53.050 -0.241 0.000 0.893 7 N CB 0.140 38.209 38.487 -0.697 0.000 0.975 7 N HN 0.489 nan 8.380 nan 0.000 0.451 8 K N 0.880 121.237 120.400 -0.072 0.000 2.397 8 K HA 0.075 4.396 4.320 0.001 0.000 0.202 8 K C -0.066 176.528 176.600 -0.011 0.000 1.022 8 K CA -0.135 56.131 56.287 -0.036 0.000 1.141 8 K CB 0.455 32.929 32.500 -0.043 0.000 0.857 8 K HN 0.230 nan 8.250 nan 0.000 0.514 9 E N 1.823 122.025 120.200 0.003 0.000 2.437 9 E HA -0.008 4.342 4.350 0.001 0.000 0.263 9 E C -0.550 176.041 176.600 -0.016 0.000 1.030 9 E CA 0.361 56.761 56.400 -0.001 0.000 0.934 9 E CB 0.619 30.325 29.700 0.011 0.000 0.943 9 E HN 0.078 nan 8.360 nan 0.000 0.444 10 R N 1.501 121.983 120.500 -0.030 0.000 2.795 10 R HA 0.451 4.792 4.340 0.001 0.000 0.275 10 R C -1.015 175.253 176.300 -0.053 0.000 0.981 10 R CA -0.764 55.307 56.100 -0.049 0.000 0.917 10 R CB 2.390 32.663 30.300 -0.045 0.000 1.202 10 R HN 0.511 nan 8.270 nan 0.000 0.469 11 T N 0.737 115.245 114.554 -0.076 0.000 2.896 11 T HA 0.510 4.860 4.350 0.001 0.000 0.297 11 T C -1.796 172.887 174.700 -0.028 0.000 1.108 11 T CA -0.548 61.520 62.100 -0.054 0.000 1.004 11 T CB 0.999 69.789 68.868 -0.131 0.000 1.159 11 T HN 0.351 nan 8.240 nan 0.000 0.499 12 F N 4.498 124.393 119.950 -0.091 0.000 2.415 12 F HA 0.769 5.297 4.527 0.000 0.000 0.348 12 F C -1.494 174.229 175.800 -0.128 0.000 1.119 12 F CA -0.959 56.977 58.000 -0.105 0.000 1.069 12 F CB 0.604 39.566 39.000 -0.063 0.000 1.124 12 F HN 0.402 nan 8.300 nan 0.000 0.472 13 L N 5.907 126.428 121.223 -1.170 0.000 2.381 13 L HA 0.835 5.175 4.340 0.001 0.000 0.268 13 L C -0.861 175.348 176.870 -1.101 0.000 0.997 13 L CA -1.137 53.190 54.840 -0.855 0.000 0.818 13 L CB 1.993 43.759 42.059 -0.488 0.000 1.310 13 L HN 0.760 nan 8.230 nan 0.000 0.416 14 A N 2.549 124.949 122.820 -0.701 0.000 2.343 14 A HA 0.711 5.031 4.320 0.001 0.000 0.308 14 A C -0.819 176.650 177.584 -0.192 0.000 1.092 14 A CA -0.502 51.229 52.037 -0.510 0.000 0.751 14 A CB 1.624 20.317 19.000 -0.510 0.000 1.203 14 A HN 0.365 nan 8.150 nan 0.000 0.452 15 V N 4.142 123.985 119.914 -0.119 0.000 2.405 15 V HA 0.114 4.234 4.120 0.001 0.000 0.264 15 V C 0.595 176.690 176.094 0.002 0.000 1.048 15 V CA -0.132 62.153 62.300 -0.025 0.000 0.966 15 V CB 0.300 32.118 31.823 -0.008 0.000 1.015 15 V HN 0.921 nan 8.190 nan 0.000 0.477 16 K N 5.757 126.193 120.400 0.060 0.000 2.187 16 K HA 0.174 4.494 4.320 0.001 0.000 0.247 16 K C -1.526 175.111 176.600 0.061 0.000 1.019 16 K CA -1.194 55.155 56.287 0.103 0.000 0.893 16 K CB 0.157 32.803 32.500 0.244 0.000 1.025 16 K HN 0.262 nan 8.250 nan 0.000 0.500 17 P HA -0.249 nan 4.420 nan 0.000 0.216 17 P C 0.527 177.860 177.300 0.056 0.000 1.150 17 P CA 1.522 64.547 63.100 -0.124 0.000 0.843 17 P CB 0.064 31.462 31.700 -0.504 0.000 0.787 18 D N -1.216 119.353 120.400 0.283 0.000 2.117 18 D HA -0.094 4.547 4.640 0.001 0.000 0.198 18 D C 2.234 178.607 176.300 0.121 0.000 0.982 18 D CA 1.694 55.858 54.000 0.273 0.000 0.828 18 D CB -1.559 39.440 40.800 0.332 0.000 0.967 18 D HN 0.136 nan 8.370 nan 0.000 0.464 19 G N 0.934 109.794 108.800 0.100 0.000 2.422 19 G HA2 -0.184 3.776 3.960 0.001 0.000 0.218 19 G HA3 -0.184 3.776 3.960 0.001 0.000 0.218 19 G C 1.921 176.819 174.900 -0.003 0.000 1.146 19 G CA 1.229 46.345 45.100 0.027 0.000 0.769 19 G HN 0.302 nan 8.290 nan 0.000 0.547 20 V N 1.440 121.361 119.914 0.012 0.000 2.307 20 V HA -0.075 4.045 4.120 0.001 0.000 0.245 20 V C 3.303 179.396 176.094 -0.003 0.000 1.045 20 V CA 1.920 64.219 62.300 -0.003 0.000 1.024 20 V CB -0.825 30.997 31.823 -0.003 0.000 0.651 20 V HN 0.454 nan 8.190 nan 0.000 0.449 21 A N -0.041 122.787 122.820 0.013 0.000 1.972 21 A HA -0.184 4.137 4.320 0.001 0.000 0.219 21 A C 2.264 179.852 177.584 0.007 0.000 1.169 21 A CA 1.453 53.500 52.037 0.016 0.000 0.635 21 A CB -0.447 18.576 19.000 0.039 0.000 0.810 21 A HN 0.532 nan 8.150 nan 0.000 0.446 22 R N -1.111 119.389 120.500 -0.000 0.000 2.310 22 R HA 0.201 4.541 4.340 0.001 0.000 0.202 22 R C 0.955 177.221 176.300 -0.058 0.000 0.933 22 R CA 0.430 56.517 56.100 -0.023 0.000 1.054 22 R CB -0.155 30.131 30.300 -0.025 0.000 0.985 22 R HN 0.631 nan 8.270 nan 0.000 0.489 23 G N 1.480 110.249 108.800 -0.053 0.000 2.298 23 G HA2 -0.239 3.721 3.960 0.001 0.000 0.287 23 G HA3 -0.239 3.721 3.960 0.001 0.000 0.287 23 G C 0.276 175.108 174.900 -0.114 0.000 1.075 23 G CA -0.123 44.940 45.100 -0.062 0.000 0.960 23 G HN 0.329 nan 8.290 nan 0.000 0.502 24 L N -0.597 120.542 121.223 -0.140 0.000 2.766 24 L HA 0.150 4.490 4.340 0.001 0.000 0.242 24 L C 2.491 179.286 176.870 -0.125 0.000 1.136 24 L CA -0.164 54.539 54.840 -0.229 0.000 0.933 24 L CB 0.337 42.187 42.059 -0.349 0.000 1.241 24 L HN 0.229 nan 8.230 nan 0.000 0.522 25 V N 0.830 120.708 119.914 -0.060 0.000 2.255 25 V HA -0.252 3.868 4.120 0.001 0.000 0.247 25 V C 2.608 178.710 176.094 0.012 0.000 1.051 25 V CA 2.457 64.751 62.300 -0.010 0.000 1.018 25 V CB -1.054 30.770 31.823 0.002 0.000 0.641 25 V HN 0.594 nan 8.190 nan 0.000 0.445 26 G N -0.332 108.468 108.800 0.000 0.000 2.418 26 G HA2 -0.320 3.641 3.960 0.001 0.000 0.217 26 G HA3 -0.320 3.641 3.960 0.001 0.000 0.217 26 G C 1.482 176.395 174.900 0.022 0.000 1.158 26 G CA 1.071 46.183 45.100 0.021 0.000 0.771 26 G HN 0.572 nan 8.290 nan 0.000 0.545 27 E N 0.725 120.914 120.200 -0.017 0.000 2.085 27 E HA -0.133 4.217 4.350 0.001 0.000 0.194 27 E C 2.335 178.950 176.600 0.025 0.000 0.994 27 E CA 1.129 57.524 56.400 -0.007 0.000 0.801 27 E CB -0.417 29.232 29.700 -0.085 0.000 0.743 27 E HN 0.521 nan 8.360 nan 0.000 0.453 28 I N 0.137 120.723 120.570 0.028 0.000 2.163 28 I HA -0.220 3.950 4.170 0.001 0.000 0.240 28 I C 2.387 178.600 176.117 0.160 0.000 1.081 28 I CA 1.036 62.391 61.300 0.091 0.000 1.353 28 I CB -0.253 37.820 38.000 0.122 0.000 1.054 28 I HN 0.170 nan 8.210 nan 0.000 0.407 29 I N 0.858 121.540 120.570 0.187 0.000 2.208 29 I HA -0.327 3.843 4.170 0.001 0.000 0.245 29 I C 2.787 179.021 176.117 0.196 0.000 1.097 29 I CA 1.424 62.894 61.300 0.284 0.000 1.363 29 I CB -0.550 37.596 38.000 0.242 0.000 1.051 29 I HN 0.216 nan 8.210 nan 0.000 0.413 30 A N 0.843 123.724 122.820 0.100 0.000 1.933 30 A HA -0.213 4.107 4.320 0.001 0.000 0.218 30 A C 2.384 179.956 177.584 -0.019 0.000 1.175 30 A CA 1.495 53.562 52.037 0.050 0.000 0.628 30 A CB -0.554 18.465 19.000 0.031 0.000 0.814 30 A HN 0.338 nan 8.150 nan 0.000 0.444 31 R N -1.970 118.476 120.500 -0.089 0.000 2.081 31 R HA -0.138 4.202 4.340 0.001 0.000 0.235 31 R C 1.949 178.034 176.300 -0.358 0.000 1.131 31 R CA 1.777 57.732 56.100 -0.241 0.000 0.960 31 R CB -0.436 29.654 30.300 -0.350 0.000 0.856 31 R HN 0.668 nan 8.270 nan 0.000 0.436 32 Y N 0.830 121.024 120.300 -0.178 0.000 2.263 32 Y HA -0.096 4.454 4.550 0.001 0.000 0.292 32 Y C 2.164 177.946 175.900 -0.195 0.000 1.130 32 Y CA 1.004 58.896 58.100 -0.346 0.000 1.179 32 Y CB -0.136 37.643 38.460 -1.135 0.000 0.998 32 Y HN 0.094 nan 8.280 nan 0.000 0.532 33 E N 0.287 120.533 120.200 0.077 0.000 2.051 33 E HA -0.212 4.138 4.350 0.001 0.000 0.192 33 E C 2.009 178.618 176.600 0.014 0.000 0.991 33 E CA 1.278 57.759 56.400 0.136 0.000 0.799 33 E CB -0.140 29.650 29.700 0.150 0.000 0.748 33 E HN 0.430 nan 8.360 nan 0.000 0.449 34 K N 0.750 121.127 120.400 -0.038 0.000 2.147 34 K HA -0.178 4.142 4.320 0.001 0.000 0.205 34 K C 2.104 178.619 176.600 -0.141 0.000 1.049 34 K CA 1.047 57.288 56.287 -0.078 0.000 0.936 34 K CB -0.049 32.403 32.500 -0.080 0.000 0.722 34 K HN -0.140 nan 8.250 nan 0.000 0.446 35 K N -0.017 120.265 120.400 -0.196 0.000 2.211 35 K HA -0.115 4.205 4.320 0.001 0.000 0.203 35 K C 0.964 177.286 176.600 -0.464 0.000 1.050 35 K CA 1.613 57.705 56.287 -0.325 0.000 0.945 35 K CB 0.051 32.339 32.500 -0.353 0.000 0.732 35 K HN 0.298 nan 8.250 nan 0.000 0.451 36 G N -1.683 106.914 108.800 -0.338 0.000 2.192 36 G HA2 -0.167 3.793 3.960 0.001 0.000 0.193 36 G HA3 -0.167 3.793 3.960 0.001 0.000 0.193 36 G C -0.233 174.558 174.900 -0.183 0.000 0.999 36 G CA -0.171 44.750 45.100 -0.298 0.000 0.659 36 G HN 0.115 nan 8.290 nan 0.000 0.503 37 F N 0.603 120.612 119.950 0.098 0.000 2.389 37 F HA 0.627 5.155 4.527 0.001 0.000 0.337 37 F C 0.859 176.880 175.800 0.369 0.000 1.112 37 F CA -1.110 57.020 58.000 0.216 0.000 1.192 37 F CB 1.585 40.672 39.000 0.144 0.000 1.185 37 F HN -0.057 nan 8.300 nan 0.000 0.552 38 V N 4.359 124.625 119.914 0.588 0.000 2.394 38 V HA 0.217 4.338 4.120 0.001 0.000 0.282 38 V C -0.368 175.813 176.094 0.144 0.000 1.031 38 V CA -0.927 61.583 62.300 0.350 0.000 0.881 38 V CB 1.536 33.483 31.823 0.206 0.000 0.982 38 V HN 0.478 nan 8.190 nan 0.000 0.451 39 L N 6.891 128.064 121.223 -0.084 0.000 2.456 39 L HA 0.199 4.539 4.340 0.001 0.000 0.277 39 L C 0.885 177.560 176.870 -0.325 0.000 1.124 39 L CA 0.702 55.203 54.840 -0.566 0.000 0.880 39 L CB 1.160 42.980 42.059 -0.399 0.000 1.192 39 L HN 0.629 nan 8.230 nan 0.000 0.463 40 V N 1.891 121.578 119.914 -0.378 0.000 3.528 40 V HA 0.675 4.796 4.120 0.001 0.000 0.294 40 V C 0.628 176.521 176.094 -0.334 0.000 1.404 40 V CA 0.455 62.597 62.300 -0.263 0.000 1.065 40 V CB -0.149 31.556 31.823 -0.197 0.000 0.904 40 V HN 0.789 nan 8.190 nan 0.000 0.435 41 G N 0.440 108.960 108.800 -0.468 0.000 2.768 41 G HA2 0.647 4.607 3.960 0.001 0.000 0.297 41 G HA3 0.647 4.607 3.960 0.001 0.000 0.297 41 G C -2.170 172.535 174.900 -0.325 0.000 1.430 41 G CA -0.511 44.247 45.100 -0.570 0.000 1.030 41 G HN 0.459 nan 8.290 nan 0.000 0.553 42 L N 1.311 122.590 121.223 0.092 0.000 2.565 42 L HA 0.878 5.218 4.340 0.001 0.000 0.261 42 L C -1.053 175.973 176.870 0.260 0.000 0.932 42 L CA -0.584 54.363 54.840 0.180 0.000 0.878 42 L CB 2.062 44.124 42.059 0.005 0.000 1.333 42 L HN 0.934 nan 8.230 nan 0.000 0.409 43 K N 3.075 123.601 120.400 0.209 0.000 2.610 43 K HA 0.453 4.773 4.320 0.001 0.000 0.278 43 K C -2.028 174.609 176.600 0.061 0.000 0.964 43 K CA -0.941 55.408 56.287 0.104 0.000 0.859 43 K CB 1.538 34.074 32.500 0.060 0.000 1.434 43 K HN 0.619 nan 8.250 nan 0.000 0.410 44 Q N 2.783 122.607 119.800 0.039 0.000 2.282 44 Q HA 0.690 5.031 4.340 0.001 0.000 0.260 44 Q C -1.225 174.790 176.000 0.025 0.000 0.964 44 Q CA -0.893 54.929 55.803 0.033 0.000 0.880 44 Q CB 1.284 30.035 28.738 0.022 0.000 1.286 44 Q HN 0.678 nan 8.270 nan 0.000 0.445 45 L N -0.261 120.985 121.223 0.039 0.000 2.720 45 L HA 0.730 5.070 4.340 0.001 0.000 0.261 45 L C -1.545 175.339 176.870 0.024 0.000 1.046 45 L CA -1.225 53.628 54.840 0.021 0.000 0.886 45 L CB 1.686 43.753 42.059 0.013 0.000 1.493 45 L HN 0.311 nan 8.230 nan 0.000 0.407 46 V N 1.388 121.297 119.914 -0.009 0.000 2.328 46 V HA 0.438 4.558 4.120 0.001 0.000 0.278 46 V C -2.056 174.013 176.094 -0.042 0.000 1.021 46 V CA -1.350 60.938 62.300 -0.021 0.000 0.838 46 V CB 0.860 32.662 31.823 -0.035 0.000 0.999 46 V HN 0.670 nan 8.190 nan 0.000 0.447 47 P HA 0.151 nan 4.420 nan 0.000 0.266 47 P C 0.298 177.525 177.300 -0.122 0.000 1.195 47 P CA 0.142 63.172 63.100 -0.117 0.000 0.768 47 P CB 0.321 31.987 31.700 -0.057 0.000 0.838 48 T N -0.809 113.644 114.554 -0.169 0.000 2.816 48 T HA 0.216 4.566 4.350 0.001 0.000 0.282 48 T C 1.194 175.829 174.700 -0.109 0.000 0.993 48 T CA -0.625 61.400 62.100 -0.124 0.000 0.994 48 T CB 0.962 69.751 68.868 -0.131 0.000 1.025 48 T HN 0.290 nan 8.240 nan 0.000 0.529 49 K N 0.067 120.424 120.400 -0.072 0.000 2.097 49 K HA -0.151 4.169 4.320 0.001 0.000 0.206 49 K C 1.525 178.100 176.600 -0.041 0.000 1.049 49 K CA 1.629 57.888 56.287 -0.047 0.000 0.933 49 K CB -0.253 32.229 32.500 -0.030 0.000 0.717 49 K HN 0.587 nan 8.250 nan 0.000 0.442 50 D N 0.691 121.056 120.400 -0.059 0.000 2.144 50 D HA -0.159 4.481 4.640 0.001 0.000 0.199 50 D C 1.830 178.073 176.300 -0.096 0.000 0.984 50 D CA 0.748 54.714 54.000 -0.056 0.000 0.834 50 D CB -0.116 40.642 40.800 -0.071 0.000 0.955 50 D HN 0.152 nan 8.370 nan 0.000 0.465 51 L N 1.088 122.198 121.223 -0.190 0.000 2.005 51 L HA -0.045 4.296 4.340 0.001 0.000 0.207 51 L C 2.169 178.902 176.870 -0.229 0.000 1.072 51 L CA 1.892 56.523 54.840 -0.347 0.000 0.744 51 L CB -0.970 40.732 42.059 -0.594 0.000 0.895 51 L HN -0.029 nan 8.230 nan 0.000 0.433 52 A N -0.774 121.974 122.820 -0.121 0.000 1.892 52 A HA -0.275 4.045 4.320 0.001 0.000 0.218 52 A C 2.219 179.927 177.584 0.208 0.000 1.188 52 A CA 2.091 54.181 52.037 0.087 0.000 0.631 52 A CB -0.776 18.279 19.000 0.092 0.000 0.822 52 A HN 0.628 nan 8.150 nan 0.000 0.447 53 E N -0.043 120.241 120.200 0.140 0.000 2.106 53 E HA -0.140 4.210 4.350 0.001 0.000 0.192 53 E C 2.383 179.146 176.600 0.271 0.000 0.984 53 E CA 1.391 57.964 56.400 0.288 0.000 0.806 53 E CB -0.117 29.737 29.700 0.257 0.000 0.750 53 E HN 0.833 nan 8.360 nan 0.000 0.458 54 S N -0.114 115.654 115.700 0.114 0.000 2.395 54 S HA -0.180 4.290 4.470 0.001 0.000 0.225 54 S C 1.878 176.521 174.600 0.071 0.000 1.027 54 S CA 1.178 59.414 58.200 0.060 0.000 0.965 54 S CB -0.388 62.798 63.200 -0.024 0.000 0.812 54 S HN 0.335 nan 8.310 nan 0.000 0.482 55 H N 0.789 119.850 119.070 -0.016 0.000 2.353 55 H HA -0.041 4.515 4.556 0.001 0.000 0.300 55 H C 0.542 175.828 175.328 -0.069 0.000 1.090 55 H CA 1.775 57.792 56.048 -0.051 0.000 1.327 55 H CB -0.287 29.450 29.762 -0.041 0.000 1.383 55 H HN 0.492 nan 8.280 nan 0.000 0.508 56 Y N -0.203 120.265 120.300 0.278 0.000 2.683 56 Y HA 0.418 4.968 4.550 0.001 0.000 0.297 56 Y C 1.850 177.934 175.900 0.306 0.000 1.147 56 Y CA 0.134 58.432 58.100 0.330 0.000 1.274 56 Y CB -0.340 38.450 38.460 0.549 0.000 1.143 56 Y HN 0.371 nan 8.280 nan 0.000 0.527 57 A N 0.606 123.566 122.820 0.234 0.000 1.948 57 A HA -0.294 4.026 4.320 0.001 0.000 0.220 57 A C 2.206 179.756 177.584 -0.057 0.000 1.177 57 A CA 2.185 54.269 52.037 0.079 0.000 0.636 57 A CB -0.459 18.550 19.000 0.016 0.000 0.815 57 A HN 0.669 nan 8.150 nan 0.000 0.449 58 E N -1.283 118.847 120.200 -0.116 0.000 2.333 58 E HA -0.221 4.129 4.350 0.001 0.000 0.198 58 E C 0.854 177.306 176.600 -0.247 0.000 1.007 58 E CA 1.294 57.558 56.400 -0.228 0.000 0.845 58 E CB -0.398 29.110 29.700 -0.321 0.000 0.766 58 E HN 0.776 nan 8.360 nan 0.000 0.507 59 H N 0.911 120.018 119.070 0.061 0.000 2.594 59 H HA 0.138 4.694 4.556 0.001 0.000 0.279 59 H C 1.354 176.415 175.328 -0.445 0.000 1.042 59 H CA 0.752 56.778 56.048 -0.037 0.000 1.177 59 H CB 0.422 30.288 29.762 0.174 0.000 1.524 59 H HN 0.362 nan 8.280 nan 0.000 0.537 60 K N 1.468 121.436 120.400 -0.719 0.000 2.286 60 K HA -0.155 4.165 4.320 0.001 0.000 0.203 60 K C 1.444 177.515 176.600 -0.881 0.000 1.045 60 K CA 1.716 57.019 56.287 -1.640 0.000 0.935 60 K CB 0.174 32.060 32.500 -1.024 0.000 0.737 60 K HN 0.160 nan 8.250 nan 0.000 0.460 61 E N 1.033 120.971 120.200 -0.437 0.000 2.447 61 E HA 0.015 4.366 4.350 0.001 0.000 0.195 61 E C 0.140 176.631 176.600 -0.182 0.000 1.028 61 E CA 0.093 56.347 56.400 -0.242 0.000 0.876 61 E CB 0.055 29.666 29.700 -0.149 0.000 0.885 61 E HN 0.119 nan 8.360 nan 0.000 0.500 62 R N 2.278 122.640 120.500 -0.231 0.000 2.539 62 R HA 0.168 4.509 4.340 0.001 0.000 0.275 62 R C -1.402 174.738 176.300 -0.267 0.000 1.077 62 R CA -1.671 54.281 56.100 -0.247 0.000 1.097 62 R CB -0.053 29.992 30.300 -0.424 0.000 1.018 62 R HN 0.051 nan 8.270 nan 0.000 0.483 63 P HA -0.167 nan 4.420 nan 0.000 0.215 63 P C 1.105 178.396 177.300 -0.014 0.000 1.153 63 P CA 1.589 64.674 63.100 -0.026 0.000 0.853 63 P CB -0.137 31.596 31.700 0.056 0.000 0.788 64 F N -2.408 117.576 119.950 0.056 0.000 2.748 64 F HA 0.132 4.659 4.527 0.000 0.000 0.299 64 F C 2.020 177.852 175.800 0.054 0.000 1.154 64 F CA -0.502 57.511 58.000 0.021 0.000 1.446 64 F CB -1.694 37.281 39.000 -0.041 0.000 1.112 64 F HN -0.253 nan 8.300 nan 0.000 0.584 65 F N 2.488 122.037 119.950 -0.667 0.000 2.087 65 F HA -0.077 4.450 4.527 0.001 0.000 0.299 65 F C 2.378 178.130 175.800 -0.080 0.000 1.100 65 F CA 1.849 59.624 58.000 -0.374 0.000 1.226 65 F CB -0.921 37.893 39.000 -0.310 0.000 0.983 65 F HN 0.092 nan 8.300 nan 0.000 0.479 66 G N -0.707 108.077 108.800 -0.026 0.000 2.446 66 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 66 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 66 G C 1.908 176.762 174.900 -0.078 0.000 1.168 66 G CA 0.693 45.745 45.100 -0.078 0.000 0.771 66 G HN 0.652 nan 8.290 nan 0.000 0.551 67 G N 0.418 109.218 108.800 0.001 0.000 2.443 67 G HA2 -0.037 3.924 3.960 0.001 0.000 0.219 67 G HA3 -0.037 3.924 3.960 0.001 0.000 0.219 67 G C 1.705 176.644 174.900 0.064 0.000 1.131 67 G CA 0.974 46.099 45.100 0.042 0.000 0.775 67 G HN 0.418 nan 8.290 nan 0.000 0.547 68 L N 0.738 121.977 121.223 0.028 0.000 2.044 68 L HA 0.079 4.419 4.340 0.001 0.000 0.205 68 L C 2.836 179.711 176.870 0.009 0.000 1.075 68 L CA 1.434 56.290 54.840 0.027 0.000 0.747 68 L CB -0.611 41.426 42.059 -0.036 0.000 0.903 68 L HN 0.042 nan 8.230 nan 0.000 0.435 69 V N 0.135 119.944 119.914 -0.174 0.000 2.343 69 V HA -0.259 3.861 4.120 0.001 0.000 0.247 69 V C 2.775 178.849 176.094 -0.033 0.000 1.051 69 V CA 1.794 64.010 62.300 -0.139 0.000 1.036 69 V CB -0.953 30.634 31.823 -0.393 0.000 0.654 69 V HN 0.753 nan 8.190 nan 0.000 0.451 70 S N -0.144 115.545 115.700 -0.019 0.000 2.383 70 S HA -0.209 4.262 4.470 0.001 0.000 0.227 70 S C 1.947 176.584 174.600 0.061 0.000 1.026 70 S CA 1.479 59.690 58.200 0.019 0.000 0.981 70 S CB -0.715 62.504 63.200 0.033 0.000 0.818 70 S HN 0.494 nan 8.310 nan 0.000 0.472 71 F N 2.370 122.319 119.950 -0.002 0.000 2.113 71 F HA 0.087 4.614 4.527 0.001 0.000 0.297 71 F C 1.796 177.628 175.800 0.053 0.000 1.103 71 F CA 0.614 58.627 58.000 0.022 0.000 1.248 71 F CB -0.630 38.382 39.000 0.020 0.000 0.999 71 F HN 0.086 nan 8.300 nan 0.000 0.475 72 I N 0.591 121.137 120.570 -0.040 0.000 2.335 72 I HA -0.279 3.892 4.170 0.001 0.000 0.251 72 I C 2.374 178.436 176.117 -0.092 0.000 1.129 72 I CA 2.078 63.361 61.300 -0.028 0.000 1.402 72 I CB -1.230 36.919 38.000 0.248 0.000 1.069 72 I HN 0.359 nan 8.210 nan 0.000 0.424 73 T N -3.350 111.155 114.554 -0.082 0.000 3.107 73 T HA 0.055 4.405 4.350 0.001 0.000 0.249 73 T C 1.704 176.337 174.700 -0.112 0.000 1.096 73 T CA 0.501 62.554 62.100 -0.078 0.000 1.012 73 T CB -0.497 68.341 68.868 -0.050 0.000 0.977 73 T HN 0.371 nan 8.240 nan 0.000 0.527 74 S N 0.281 115.864 115.700 -0.194 0.000 2.515 74 S HA 0.456 4.926 4.470 0.001 0.000 0.231 74 S C 1.078 175.588 174.600 -0.150 0.000 0.987 74 S CA 0.141 58.241 58.200 -0.165 0.000 0.936 74 S CB -0.239 62.850 63.200 -0.186 0.000 0.766 74 S HN 0.905 nan 8.310 nan 0.000 0.528 75 G N 0.794 109.491 108.800 -0.173 0.000 2.488 75 G HA2 0.516 4.476 3.960 0.001 0.000 0.301 75 G HA3 0.516 4.476 3.960 0.001 0.000 0.301 75 G C -3.502 171.346 174.900 -0.086 0.000 1.339 75 G CA -1.074 43.959 45.100 -0.111 0.000 0.803 75 G HN 0.067 nan 8.290 nan 0.000 0.482 76 P HA 0.424 nan 4.420 nan 0.000 0.269 76 P C -0.637 176.652 177.300 -0.017 0.000 1.215 76 P CA -0.064 63.022 63.100 -0.023 0.000 0.780 76 P CB 1.708 33.401 31.700 -0.012 0.000 0.898 77 V N 2.383 122.309 119.914 0.021 0.000 2.823 77 V HA 0.313 4.433 4.120 0.001 0.000 0.312 77 V C 0.076 176.189 176.094 0.032 0.000 1.072 77 V CA -0.846 61.474 62.300 0.034 0.000 0.937 77 V CB 2.462 34.350 31.823 0.109 0.000 1.013 77 V HN 0.438 nan 8.190 nan 0.000 0.430 78 V N 1.657 121.569 119.914 -0.004 0.000 2.334 78 V HA 0.934 5.054 4.120 0.001 0.000 0.281 78 V C 0.170 176.227 176.094 -0.062 0.000 1.016 78 V CA -0.695 61.604 62.300 -0.002 0.000 0.832 78 V CB 0.984 32.810 31.823 0.005 0.000 0.999 78 V HN 0.998 nan 8.190 nan 0.000 0.439 79 A N 7.064 129.871 122.820 -0.022 0.000 2.309 79 A HA 0.964 5.284 4.320 0.001 0.000 0.298 79 A C -0.184 177.478 177.584 0.129 0.000 1.165 79 A CA -0.592 51.406 52.037 -0.066 0.000 0.821 79 A CB 0.761 19.818 19.000 0.095 0.000 1.102 79 A HN 1.020 nan 8.150 nan 0.000 0.500 80 M N 1.628 121.158 119.600 -0.118 0.000 2.575 80 M HA 0.572 5.052 4.480 0.001 0.000 0.284 80 M C -1.392 174.709 176.300 -0.331 0.000 1.253 80 M CA -0.766 54.438 55.300 -0.160 0.000 0.861 80 M CB 2.418 34.890 32.600 -0.213 0.000 1.733 80 M HN 0.231 nan 8.290 nan 0.000 0.462 81 V N 1.631 121.241 119.914 -0.506 0.000 2.577 81 V HA 0.599 4.719 4.120 0.001 0.000 0.303 81 V C -1.476 174.303 176.094 -0.525 0.000 1.042 81 V CA -0.457 61.587 62.300 -0.426 0.000 0.872 81 V CB 1.877 33.406 31.823 -0.490 0.000 0.998 81 V HN 0.643 nan 8.190 nan 0.000 0.423 82 F N 2.318 122.111 119.950 -0.261 0.000 2.508 82 F HA 0.599 5.126 4.527 0.001 0.000 0.325 82 F C 0.229 175.920 175.800 -0.181 0.000 1.090 82 F CA -0.487 57.392 58.000 -0.202 0.000 0.945 82 F CB 2.035 40.864 39.000 -0.285 0.000 1.156 82 F HN 0.523 nan 8.300 nan 0.000 0.463 83 E N 1.691 121.972 120.200 0.136 0.000 2.212 83 E HA 0.748 5.099 4.350 0.001 0.000 0.268 83 E C -0.619 176.147 176.600 0.277 0.000 0.902 83 E CA -0.683 55.778 56.400 0.102 0.000 0.779 83 E CB 2.013 31.746 29.700 0.055 0.000 1.172 83 E HN 0.859 nan 8.360 nan 0.000 0.409 84 G N 2.692 111.632 108.800 0.233 0.000 2.328 84 G HA2 0.018 3.979 3.960 0.001 0.000 0.299 84 G HA3 0.018 3.979 3.960 0.001 0.000 0.299 84 G C -1.448 173.673 174.900 0.369 0.000 1.435 84 G CA -1.019 44.368 45.100 0.478 0.000 0.865 84 G HN 0.530 nan 8.290 nan 0.000 0.601 85 K N 0.220 120.895 120.400 0.458 0.000 2.466 85 K HA 0.383 4.704 4.320 0.001 0.000 0.278 85 K C 1.371 178.162 176.600 0.318 0.000 1.048 85 K CA 1.268 57.751 56.287 0.326 0.000 1.088 85 K CB -0.171 32.574 32.500 0.408 0.000 0.884 85 K HN 2.173 nan 8.250 nan 0.000 0.478 86 G N 3.041 111.945 108.800 0.174 0.000 2.321 86 G HA2 -0.282 3.678 3.960 0.001 0.000 0.287 86 G HA3 -0.282 3.678 3.960 0.001 0.000 0.287 86 G C 0.577 175.534 174.900 0.095 0.000 1.018 86 G CA 0.399 45.577 45.100 0.131 0.000 0.855 86 G HN 0.591 nan 8.290 nan 0.000 0.507 87 V N -0.638 119.252 119.914 -0.041 0.000 2.490 87 V HA -0.162 3.958 4.120 0.001 0.000 0.250 87 V C 2.724 178.643 176.094 -0.292 0.000 1.061 87 V CA 2.629 64.636 62.300 -0.487 0.000 1.064 87 V CB -0.098 31.216 31.823 -0.849 0.000 0.670 87 V HN 0.411 nan 8.190 nan 0.000 0.461 88 V N 0.652 120.487 119.914 -0.132 0.000 2.233 88 V HA -0.248 3.873 4.120 0.001 0.000 0.247 88 V C 2.818 178.897 176.094 -0.026 0.000 1.050 88 V CA 2.431 64.688 62.300 -0.073 0.000 1.010 88 V CB -1.315 30.494 31.823 -0.024 0.000 0.637 88 V HN 0.640 nan 8.190 nan 0.000 0.444 89 A N -1.024 121.802 122.820 0.010 0.000 1.930 89 A HA -0.194 4.127 4.320 0.001 0.000 0.217 89 A C 2.537 180.158 177.584 0.062 0.000 1.175 89 A CA 2.037 54.097 52.037 0.039 0.000 0.627 89 A CB -0.691 18.337 19.000 0.047 0.000 0.815 89 A HN 0.482 nan 8.150 nan 0.000 0.443 90 S N -0.242 115.510 115.700 0.087 0.000 2.368 90 S HA -0.029 4.441 4.470 0.001 0.000 0.224 90 S C 2.174 176.880 174.600 0.176 0.000 1.029 90 S CA 1.499 59.799 58.200 0.168 0.000 0.988 90 S CB -0.450 62.963 63.200 0.356 0.000 0.838 90 S HN 0.800 nan 8.310 nan 0.000 0.462 91 A N 1.945 124.827 122.820 0.104 0.000 1.972 91 A HA -0.049 4.271 4.320 0.001 0.000 0.219 91 A C 2.265 179.946 177.584 0.160 0.000 1.169 91 A CA 1.080 53.231 52.037 0.191 0.000 0.635 91 A CB -0.477 18.458 19.000 -0.107 0.000 0.810 91 A HN 0.562 nan 8.150 nan 0.000 0.446 92 R N -1.234 119.318 120.500 0.087 0.000 2.090 92 R HA -0.027 4.313 4.340 0.001 0.000 0.228 92 R C 2.034 178.382 176.300 0.080 0.000 1.110 92 R CA 1.184 57.333 56.100 0.081 0.000 0.973 92 R CB -0.759 29.579 30.300 0.062 0.000 0.869 92 R HN 0.494 nan 8.270 nan 0.000 0.440 93 L N 1.135 122.404 121.223 0.076 0.000 2.083 93 L HA -0.093 4.248 4.340 0.001 0.000 0.209 93 L C 2.184 179.082 176.870 0.047 0.000 1.083 93 L CA 1.653 56.526 54.840 0.056 0.000 0.752 93 L CB -0.287 41.806 42.059 0.056 0.000 0.899 93 L HN 0.097 nan 8.230 nan 0.000 0.433 94 M N -1.588 118.052 119.600 0.067 0.000 2.374 94 M HA -0.153 4.327 4.480 0.001 0.000 0.264 94 M C 2.077 178.394 176.300 0.029 0.000 1.067 94 M CA 1.466 56.774 55.300 0.012 0.000 1.103 94 M CB -0.203 32.372 32.600 -0.042 0.000 1.402 94 M HN 0.263 nan 8.290 nan 0.000 0.444 95 I N -0.645 119.979 120.570 0.090 0.000 2.400 95 I HA 0.013 4.183 4.170 0.001 0.000 0.248 95 I C 1.471 177.623 176.117 0.058 0.000 1.109 95 I CA 0.963 62.321 61.300 0.097 0.000 1.425 95 I CB -0.129 37.942 38.000 0.118 0.000 1.094 95 I HN 0.487 nan 8.210 nan 0.000 0.425 96 G N 0.322 109.149 108.800 0.045 0.000 2.395 96 G HA2 -0.098 3.862 3.960 0.001 0.000 0.201 96 G HA3 -0.098 3.862 3.960 0.001 0.000 0.201 96 G C -0.560 174.358 174.900 0.030 0.000 1.206 96 G CA -0.241 44.874 45.100 0.025 0.000 1.210 96 G HN 0.369 nan 8.290 nan 0.000 0.557 97 V N -3.117 116.809 119.914 0.020 0.000 3.155 97 V HA 0.848 4.968 4.120 0.001 0.000 0.313 97 V C 1.528 177.629 176.094 0.012 0.000 1.162 97 V CA 0.793 63.104 62.300 0.018 0.000 1.048 97 V CB 0.829 32.656 31.823 0.007 0.000 1.092 97 V HN 1.290 nan 8.190 nan 0.000 0.447 98 T N 0.742 115.298 114.554 0.002 0.000 2.665 98 T HA -0.197 4.154 4.350 0.001 0.000 0.268 98 T C 0.889 175.565 174.700 -0.040 0.000 1.035 98 T CA 2.493 64.580 62.100 -0.023 0.000 1.151 98 T CB -0.550 68.284 68.868 -0.056 0.000 0.862 98 T HN 0.834 nan 8.240 nan 0.000 0.438 99 N N 1.597 120.273 118.700 -0.039 0.000 2.408 99 N HA 0.124 4.864 4.740 0.001 0.000 0.257 99 N C -2.196 173.299 175.510 -0.025 0.000 1.064 99 N CA -1.927 51.097 53.050 -0.042 0.000 0.952 99 N CB 1.607 40.068 38.487 -0.044 0.000 1.093 99 N HN -0.079 nan 8.380 nan 0.000 0.490 100 P HA -0.160 nan 4.420 nan 0.000 0.218 100 P C 1.041 178.331 177.300 -0.017 0.000 1.148 100 P CA 1.025 64.121 63.100 -0.007 0.000 0.822 100 P CB 0.256 31.959 31.700 0.004 0.000 0.784 101 L N -1.474 119.736 121.223 -0.022 0.000 2.191 101 L HA -0.117 4.223 4.340 0.001 0.000 0.212 101 L C 2.109 178.965 176.870 -0.023 0.000 1.103 101 L CA 1.368 56.194 54.840 -0.023 0.000 0.769 101 L CB -0.812 41.233 42.059 -0.024 0.000 0.908 101 L HN -0.020 nan 8.230 nan 0.000 0.438 102 A N -1.451 121.356 122.820 -0.022 0.000 2.308 102 A HA 0.149 4.469 4.320 0.001 0.000 0.217 102 A C 1.022 178.596 177.584 -0.018 0.000 1.216 102 A CA -0.084 51.942 52.037 -0.019 0.000 0.864 102 A CB 0.028 19.017 19.000 -0.017 0.000 0.902 102 A HN 0.228 nan 8.150 nan 0.000 0.499 103 S N 0.978 116.666 115.700 -0.019 0.000 2.545 103 S HA 0.540 5.010 4.470 0.001 0.000 0.275 103 S C 0.496 175.077 174.600 -0.032 0.000 1.299 103 S CA -0.182 58.007 58.200 -0.019 0.000 1.048 103 S CB 1.190 64.382 63.200 -0.013 0.000 0.938 103 S HN 0.639 nan 8.310 nan 0.000 0.496 104 A N 4.816 127.617 122.820 -0.032 0.000 2.462 104 A HA 0.443 4.763 4.320 0.001 0.000 0.243 104 A C -2.419 175.128 177.584 -0.062 0.000 1.076 104 A CA -1.247 50.766 52.037 -0.041 0.000 0.773 104 A CB -0.551 18.430 19.000 -0.033 0.000 1.010 104 A HN 0.476 nan 8.150 nan 0.000 0.493 105 P HA 0.275 nan 4.420 nan 0.000 0.266 105 P C 1.114 178.356 177.300 -0.096 0.000 1.195 105 P CA 1.733 64.775 63.100 -0.097 0.000 0.768 105 P CB 0.729 32.380 31.700 -0.082 0.000 0.838 106 G N 1.280 110.004 108.800 -0.127 0.000 2.313 106 G HA2 -0.217 3.744 3.960 0.001 0.000 0.215 106 G HA3 -0.217 3.744 3.960 0.001 0.000 0.215 106 G C 0.367 175.201 174.900 -0.109 0.000 1.023 106 G CA 0.222 45.255 45.100 -0.111 0.000 0.626 106 G HN 0.812 nan 8.290 nan 0.000 0.503 107 S N 0.398 116.042 115.700 -0.094 0.000 2.652 107 S HA 0.725 5.196 4.470 0.001 0.000 0.270 107 S C 1.569 176.127 174.600 -0.069 0.000 1.243 107 S CA -0.127 58.034 58.200 -0.065 0.000 0.999 107 S CB 1.673 64.854 63.200 -0.032 0.000 0.973 107 S HN 0.377 nan 8.310 nan 0.000 0.544 108 I N 0.978 121.549 120.570 0.003 0.000 2.113 108 I HA -0.189 3.981 4.170 0.001 0.000 0.238 108 I C 2.954 179.146 176.117 0.126 0.000 1.070 108 I CA 1.460 62.830 61.300 0.116 0.000 1.332 108 I CB -0.351 37.749 38.000 0.167 0.000 1.044 108 I HN 0.693 nan 8.210 nan 0.000 0.402 109 R N 0.544 121.095 120.500 0.086 0.000 2.120 109 R HA -0.097 4.244 4.340 0.001 0.000 0.234 109 R C 2.374 178.678 176.300 0.007 0.000 1.123 109 R CA 1.299 57.441 56.100 0.071 0.000 0.975 109 R CB -0.641 29.690 30.300 0.051 0.000 0.866 109 R HN 0.477 nan 8.270 nan 0.000 0.446 110 G N 0.763 109.538 108.800 -0.041 0.000 2.422 110 G HA2 -0.221 3.739 3.960 0.001 0.000 0.218 110 G HA3 -0.221 3.739 3.960 0.001 0.000 0.218 110 G C 0.796 175.602 174.900 -0.156 0.000 1.140 110 G CA 0.809 45.861 45.100 -0.080 0.000 0.775 110 G HN 0.209 nan 8.290 nan 0.000 0.545 111 D N -0.473 119.754 120.400 -0.289 0.000 2.271 111 D HA 0.088 4.729 4.640 0.001 0.000 0.206 111 D C 1.349 177.266 176.300 -0.638 0.000 0.967 111 D CA 0.444 54.101 54.000 -0.572 0.000 0.867 111 D CB 0.051 40.261 40.800 -0.984 0.000 0.960 111 D HN 0.381 nan 8.370 nan 0.000 0.509 112 F N -0.130 119.816 119.950 -0.007 0.000 2.746 112 F HA 0.370 4.898 4.527 0.001 0.000 0.313 112 F C 1.345 177.145 175.800 -0.000 0.000 1.095 112 F CA -0.382 57.618 58.000 -0.001 0.000 1.224 112 F CB 0.574 39.577 39.000 0.006 0.000 1.060 112 F HN -0.219 nan 8.300 nan 0.000 0.584 113 G N -0.166 108.716 108.800 0.137 0.000 2.537 113 G HA2 0.537 4.497 3.960 0.001 0.000 0.308 113 G HA3 0.537 4.497 3.960 0.001 0.000 0.308 113 G C -0.122 174.796 174.900 0.030 0.000 1.237 113 G CA -0.135 45.014 45.100 0.083 0.000 0.968 113 G HN 0.036 nan 8.290 nan 0.000 0.481 114 V N -3.031 116.890 119.914 0.013 0.000 3.392 114 V HA 0.385 4.506 4.120 0.001 0.000 0.294 114 V C -0.477 175.602 176.094 -0.025 0.000 1.561 114 V CA -0.003 62.293 62.300 -0.007 0.000 1.056 114 V CB 0.703 32.523 31.823 -0.004 0.000 0.882 114 V HN 0.528 nan 8.190 nan 0.000 0.440 115 D N -0.199 120.179 120.400 -0.036 0.000 2.964 115 D HA 0.410 5.050 4.640 0.001 0.000 0.234 115 D C 0.857 177.106 176.300 -0.084 0.000 1.223 115 D CA -0.186 53.776 54.000 -0.064 0.000 0.889 115 D CB 2.991 43.743 40.800 -0.080 0.000 1.609 115 D HN -0.151 nan 8.370 nan 0.000 0.523 116 V N 3.253 123.108 119.914 -0.098 0.000 2.380 116 V HA -0.153 3.967 4.120 0.001 0.000 0.251 116 V C 2.206 178.203 176.094 -0.161 0.000 1.063 116 V CA 2.451 64.676 62.300 -0.126 0.000 1.055 116 V CB -0.285 31.443 31.823 -0.158 0.000 0.657 116 V HN 0.737 nan 8.190 nan 0.000 0.455 117 G N -0.732 107.956 108.800 -0.188 0.000 2.920 117 G HA2 -0.037 3.924 3.960 0.001 0.000 0.208 117 G HA3 -0.037 3.924 3.960 0.001 0.000 0.208 117 G C 0.896 175.573 174.900 -0.371 0.000 1.159 117 G CA -0.123 44.822 45.100 -0.258 0.000 0.784 117 G HN 0.348 nan 8.290 nan 0.000 0.535 118 R N 0.987 121.339 120.500 -0.247 0.000 2.653 118 R HA 0.119 4.459 4.340 0.001 0.000 0.269 118 R C -0.240 176.029 176.300 -0.052 0.000 1.603 118 R CA -0.379 55.596 56.100 -0.209 0.000 1.671 118 R CB 0.182 30.370 30.300 -0.185 0.000 1.300 118 R HN 0.367 nan 8.270 nan 0.000 0.668 119 N N 1.078 119.771 118.700 -0.011 0.000 2.320 119 N HA 0.082 4.822 4.740 0.001 0.000 0.237 119 N C 0.910 176.471 175.510 0.086 0.000 1.129 119 N CA -0.355 52.715 53.050 0.033 0.000 0.854 119 N CB -0.181 38.312 38.487 0.010 0.000 1.083 119 N HN 0.493 nan 8.380 nan 0.000 0.504 120 I N -1.924 118.711 120.570 0.108 0.000 4.270 120 I HA -0.380 3.790 4.170 0.001 0.000 0.084 120 I C 0.279 176.465 176.117 0.115 0.000 0.554 120 I CA 1.703 63.073 61.300 0.117 0.000 1.128 120 I CB -0.840 37.230 38.000 0.115 0.000 1.004 120 I HN 0.400 nan 8.210 nan 0.000 0.177 121 I N -0.196 120.444 120.570 0.117 0.000 2.913 121 I HA 0.696 4.866 4.170 0.001 0.000 0.302 121 I C -0.214 175.972 176.117 0.115 0.000 1.246 121 I CA -0.243 61.113 61.300 0.094 0.000 1.010 121 I CB 2.248 40.305 38.000 0.095 0.000 1.259 121 I HN 0.040 nan 8.210 nan 0.000 0.434 122 G N 2.989 111.841 108.800 0.087 0.000 2.524 122 G HA2 0.759 4.719 3.960 0.001 0.000 0.310 122 G HA3 0.759 4.719 3.960 0.001 0.000 0.310 122 G C -1.214 173.720 174.900 0.057 0.000 1.279 122 G CA -0.708 44.488 45.100 0.160 0.000 0.974 122 G HN 0.939 nan 8.290 nan 0.000 0.484 123 G N -0.254 108.610 108.800 0.106 0.000 2.659 123 G HA2 0.534 4.495 3.960 0.001 0.000 0.296 123 G HA3 0.534 4.495 3.960 0.001 0.000 0.296 123 G C -0.256 174.709 174.900 0.108 0.000 1.369 123 G CA -0.419 44.700 45.100 0.032 0.000 0.937 123 G HN 0.771 nan 8.290 nan 0.000 0.485 124 S N 0.099 115.862 115.700 0.104 0.000 2.568 124 S HA 0.175 4.645 4.470 0.001 0.000 0.282 124 S C 0.746 175.390 174.600 0.073 0.000 1.338 124 S CA 0.398 58.666 58.200 0.113 0.000 1.045 124 S CB 1.217 64.483 63.200 0.109 0.000 0.873 124 S HN 0.802 nan 8.310 nan 0.000 0.516 125 D N -0.746 119.697 120.400 0.072 0.000 2.398 125 D HA 0.133 4.774 4.640 0.001 0.000 0.210 125 D C 0.305 176.632 176.300 0.045 0.000 1.094 125 D CA -0.167 53.871 54.000 0.064 0.000 0.839 125 D CB 0.017 40.866 40.800 0.082 0.000 0.963 125 D HN 0.409 nan 8.370 nan 0.000 0.506 126 S N -2.021 113.701 115.700 0.036 0.000 2.587 126 S HA 0.308 4.779 4.470 0.001 0.000 0.269 126 S C 0.495 175.109 174.600 0.022 0.000 1.154 126 S CA -0.512 57.704 58.200 0.027 0.000 0.824 126 S CB 1.293 64.507 63.200 0.024 0.000 1.118 126 S HN -0.203 nan 8.310 nan 0.000 0.462 127 V N 1.640 121.564 119.914 0.017 0.000 2.407 127 V HA -0.135 3.986 4.120 0.001 0.000 0.248 127 V C 2.419 178.522 176.094 0.016 0.000 1.055 127 V CA 2.614 64.922 62.300 0.014 0.000 1.049 127 V CB -1.256 30.573 31.823 0.011 0.000 0.662 127 V HN 0.925 nan 8.190 nan 0.000 0.455 128 E N 0.182 120.390 120.200 0.014 0.000 2.031 128 E HA -0.169 4.181 4.350 0.001 0.000 0.193 128 E C 2.398 179.005 176.600 0.012 0.000 0.994 128 E CA 1.675 58.081 56.400 0.010 0.000 0.800 128 E CB -0.580 29.124 29.700 0.006 0.000 0.752 128 E HN 0.445 nan 8.360 nan 0.000 0.447 129 S N 0.415 116.123 115.700 0.013 0.000 2.370 129 S HA -0.198 4.273 4.470 0.001 0.000 0.226 129 S C 2.063 176.684 174.600 0.034 0.000 1.033 129 S CA 1.037 59.244 58.200 0.011 0.000 1.011 129 S CB -0.442 62.766 63.200 0.012 0.000 0.852 129 S HN 0.423 nan 8.310 nan 0.000 0.457 130 A N 2.729 125.579 122.820 0.049 0.000 1.877 130 A HA -0.163 4.157 4.320 0.001 0.000 0.216 130 A C 1.936 179.562 177.584 0.069 0.000 1.186 130 A CA 1.629 53.713 52.037 0.079 0.000 0.620 130 A CB -0.733 18.299 19.000 0.053 0.000 0.822 130 A HN 0.463 nan 8.150 nan 0.000 0.443 131 N N -0.482 118.242 118.700 0.040 0.000 2.166 131 N HA -0.163 4.577 4.740 0.001 0.000 0.186 131 N C 1.860 177.392 175.510 0.036 0.000 1.019 131 N CA 1.411 54.482 53.050 0.034 0.000 0.856 131 N CB -0.498 38.001 38.487 0.019 0.000 0.993 131 N HN 0.613 nan 8.380 nan 0.000 0.426 132 R N 1.382 121.897 120.500 0.026 0.000 2.070 132 R HA -0.071 4.269 4.340 0.001 0.000 0.233 132 R C 1.692 178.008 176.300 0.027 0.000 1.137 132 R CA 1.369 57.479 56.100 0.017 0.000 0.945 132 R CB -0.012 30.288 30.300 0.000 0.000 0.845 132 R HN 0.293 nan 8.270 nan 0.000 0.430 133 E N 0.296 120.515 120.200 0.031 0.000 2.077 133 E HA -0.193 4.158 4.350 0.001 0.000 0.193 133 E C 2.088 178.678 176.600 -0.017 0.000 0.989 133 E CA 1.537 57.944 56.400 0.011 0.000 0.800 133 E CB -0.154 29.548 29.700 0.004 0.000 0.746 133 E HN 0.405 nan 8.360 nan 0.000 0.452 134 I N 1.189 121.802 120.570 0.071 0.000 2.208 134 I HA -0.296 3.874 4.170 0.001 0.000 0.245 134 I C 2.505 178.744 176.117 0.204 0.000 1.097 134 I CA 1.047 62.455 61.300 0.181 0.000 1.363 134 I CB -0.303 37.776 38.000 0.132 0.000 1.051 134 I HN 0.099 nan 8.210 nan 0.000 0.413 135 A N 0.521 123.408 122.820 0.111 0.000 1.969 135 A HA -0.106 4.214 4.320 0.001 0.000 0.218 135 A C 2.310 179.926 177.584 0.054 0.000 1.169 135 A CA 1.172 53.258 52.037 0.081 0.000 0.635 135 A CB -0.611 18.413 19.000 0.039 0.000 0.810 135 A HN 0.382 nan 8.150 nan 0.000 0.445 136 L N -2.719 118.525 121.223 0.035 0.000 2.072 136 L HA -0.161 4.179 4.340 0.001 0.000 0.205 136 L C 2.369 179.137 176.870 -0.171 0.000 1.079 136 L CA 1.154 55.944 54.840 -0.084 0.000 0.752 136 L CB -0.325 41.661 42.059 -0.122 0.000 0.906 136 L HN 0.642 nan 8.230 nan 0.000 0.436 137 W N -1.530 119.634 121.300 -0.227 0.000 2.812 137 W HA 0.134 4.794 4.660 0.000 0.000 0.263 137 W C 0.195 176.453 176.519 -0.434 0.000 1.284 137 W CA -0.377 56.769 57.345 -0.331 0.000 1.430 137 W CB 0.132 29.327 29.460 -0.442 0.000 1.088 137 W HN -0.190 nan 8.180 nan 0.000 0.623 138 F N 0.785 120.823 119.950 0.146 0.000 2.540 138 F HA 0.390 4.917 4.527 0.001 0.000 0.317 138 F C 0.404 176.229 175.800 0.042 0.000 1.104 138 F CA -1.635 56.422 58.000 0.095 0.000 0.913 138 F CB 1.270 40.328 39.000 0.097 0.000 1.170 138 F HN -0.538 nan 8.300 nan 0.000 0.450 139 K N 3.358 123.877 120.400 0.197 0.000 2.154 139 K HA 0.250 4.570 4.320 0.001 0.000 0.264 139 K C -1.908 174.771 176.600 0.133 0.000 1.008 139 K CA -1.451 54.905 56.287 0.114 0.000 0.937 139 K CB 0.854 33.393 32.500 0.065 0.000 1.002 139 K HN 0.219 nan 8.250 nan 0.000 0.469 140 P HA -0.272 nan 4.420 nan 0.000 0.216 140 P C 0.808 178.140 177.300 0.052 0.000 1.154 140 P CA 1.412 64.547 63.100 0.058 0.000 0.865 140 P CB 0.134 31.855 31.700 0.035 0.000 0.789 141 E N 0.224 120.456 120.200 0.053 0.000 2.333 141 E HA -0.197 4.154 4.350 0.001 0.000 0.198 141 E C 1.101 177.737 176.600 0.060 0.000 1.007 141 E CA 1.128 57.554 56.400 0.045 0.000 0.845 141 E CB -0.811 28.912 29.700 0.038 0.000 0.766 141 E HN 0.448 nan 8.360 nan 0.000 0.507 142 E N 0.595 120.859 120.200 0.107 0.000 2.479 142 E HA 0.188 4.539 4.350 0.001 0.000 0.193 142 E C 0.153 176.802 176.600 0.083 0.000 1.049 142 E CA -0.066 56.428 56.400 0.158 0.000 0.870 142 E CB 0.294 30.197 29.700 0.339 0.000 0.944 142 E HN 0.215 nan 8.360 nan 0.000 0.492 143 L N 1.681 122.910 121.223 0.010 0.000 2.329 143 L HA 0.368 4.708 4.340 0.001 0.000 0.279 143 L C -0.022 176.813 176.870 -0.060 0.000 1.014 143 L CA -0.856 53.930 54.840 -0.090 0.000 0.814 143 L CB 1.628 43.622 42.059 -0.107 0.000 1.257 143 L HN -0.050 nan 8.230 nan 0.000 0.424 144 L N 1.785 122.959 121.223 -0.081 0.000 2.483 144 L HA 0.050 4.390 4.340 0.001 0.000 0.276 144 L C 1.395 178.240 176.870 -0.040 0.000 1.213 144 L CA 0.250 55.059 54.840 -0.051 0.000 0.843 144 L CB 0.793 42.818 42.059 -0.056 0.000 1.107 144 L HN 0.849 nan 8.230 nan 0.000 0.487 145 T N -2.753 111.787 114.554 -0.024 0.000 3.038 145 T HA 0.107 4.457 4.350 0.001 0.000 0.244 145 T C 0.642 175.333 174.700 -0.015 0.000 1.016 145 T CA -0.272 61.817 62.100 -0.019 0.000 1.098 145 T CB 0.312 69.174 68.868 -0.011 0.000 0.954 145 T HN 0.339 nan 8.240 nan 0.000 0.469 146 E N 2.039 122.232 120.200 -0.011 0.000 2.044 146 E HA 0.479 4.829 4.350 0.001 0.000 0.282 146 E C -1.190 175.408 176.600 -0.003 0.000 1.031 146 E CA -0.280 56.116 56.400 -0.006 0.000 0.824 146 E CB 1.469 31.168 29.700 -0.002 0.000 1.076 146 E HN 0.246 nan 8.360 nan 0.000 0.395 147 V N 4.665 124.578 119.914 -0.002 0.000 2.454 147 V HA 0.132 4.252 4.120 0.001 0.000 0.267 147 V C -0.390 175.710 176.094 0.010 0.000 0.993 147 V CA -1.027 61.279 62.300 0.009 0.000 0.836 147 V CB 0.876 32.705 31.823 0.010 0.000 1.055 147 V HN 0.324 nan 8.190 nan 0.000 0.452 148 K N 5.578 125.989 120.400 0.019 0.000 2.378 148 K HA 0.341 4.661 4.320 0.001 0.000 0.288 148 K C -1.921 174.706 176.600 0.044 0.000 1.057 148 K CA -1.633 54.666 56.287 0.020 0.000 0.971 148 K CB 0.160 32.674 32.500 0.023 0.000 0.975 148 K HN 0.398 nan 8.250 nan 0.000 0.475 149 P HA -0.049 nan 4.420 nan 0.000 0.266 149 P C -0.404 176.995 177.300 0.166 0.000 1.195 149 P CA -0.279 62.882 63.100 0.103 0.000 0.768 149 P CB 0.580 32.264 31.700 -0.028 0.000 0.838 150 N N 4.141 122.981 118.700 0.233 0.000 2.468 150 N HA 0.021 4.761 4.740 0.001 0.000 0.265 150 N C -1.211 174.383 175.510 0.139 0.000 1.199 150 N CA -1.641 51.493 53.050 0.141 0.000 0.928 150 N CB 0.621 39.163 38.487 0.092 0.000 1.059 150 N HN 0.286 nan 8.380 nan 0.000 0.467 151 P HA -0.056 nan 4.420 nan 0.000 0.226 151 P C 0.251 177.572 177.300 0.034 0.000 1.153 151 P CA 0.851 63.993 63.100 0.070 0.000 0.777 151 P CB 0.522 32.249 31.700 0.046 0.000 0.794 152 N N -0.559 118.145 118.700 0.007 0.000 2.424 152 N HA 0.075 4.816 4.740 0.001 0.000 0.178 152 N C 1.707 177.163 175.510 -0.091 0.000 1.060 152 N CA 0.529 53.559 53.050 -0.032 0.000 0.901 152 N CB -0.117 38.349 38.487 -0.035 0.000 0.979 152 N HN 0.273 nan 8.380 nan 0.000 0.451 153 L N -1.143 120.000 121.223 -0.133 0.000 2.470 153 L HA 0.184 4.525 4.340 0.001 0.000 0.219 153 L C -0.433 176.116 176.870 -0.535 0.000 1.071 153 L CA 0.322 54.940 54.840 -0.370 0.000 0.850 153 L CB 0.283 42.034 42.059 -0.512 0.000 1.040 153 L HN -0.026 nan 8.230 nan 0.000 0.475 154 Y N -0.333 119.964 120.300 -0.006 0.000 2.462 154 Y HA 0.342 4.892 4.550 0.001 0.000 0.346 154 Y C 0.271 176.173 175.900 0.003 0.000 0.976 154 Y CA -1.337 56.764 58.100 0.002 0.000 1.044 154 Y CB 1.415 39.883 38.460 0.014 0.000 1.230 154 Y HN -0.119 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.305 120.200 0.176 0.000 2.725 155 E HA 0.000 4.350 4.350 0.001 0.000 0.291 155 E CA 0.000 56.459 56.400 0.098 0.000 0.976 155 E CB 0.000 29.744 29.700 0.073 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440