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 1kgu_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSPNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE YNPFRPWWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGWDFNDGKc KTGSGDIENY DATA SEQUENCE NDATQVRDcR LTGLLDLALE KDYVRSKIAE YMNHLIDIGV AGFRLDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPAGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFVPSDR ALVFVDNHDN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KMAVGFMLAH PYGFTAVMSS YRWPRQFQNG DATA SEQUENCE NDVNDWVGPP NNNGVIKEVT INPDTTcGND WVcEHRWRQI RNMVIFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWSFSLTLQ TGLPAGTYcD DATA SEQUENCE VISGDKINGN cTGIKIYVSD DGKAHFSISN SAEDPFIAIH AESKL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.936 175.900 0.060 0.000 1.272 2 Y CA 0.000 58.201 58.100 0.169 0.000 1.940 2 Y CB 0.000 38.484 38.460 0.041 0.000 1.050 3 S N 3.352 119.106 115.700 0.090 0.000 2.489 3 S HA 0.284 4.756 4.470 0.003 0.000 0.277 3 S C -1.790 172.486 174.600 -0.540 0.000 1.230 3 S CA -1.352 56.728 58.200 -0.200 0.000 1.053 3 S CB 1.078 64.231 63.200 -0.079 0.000 0.955 3 S HN -0.048 nan 8.310 nan 0.000 0.488 4 P HA -0.010 nan 4.420 nan 0.000 0.220 4 P C 0.084 177.175 177.300 -0.348 0.000 1.148 4 P CA 0.674 62.922 63.100 -1.421 0.000 0.803 4 P CB -0.062 30.683 31.700 -1.591 0.000 0.782 5 N N -2.674 115.914 118.700 -0.187 0.000 2.829 5 N HA -0.100 4.641 4.740 0.003 0.000 0.250 5 N C -0.118 175.473 175.510 0.135 0.000 1.090 5 N CA 1.447 54.518 53.050 0.036 0.000 0.781 5 N CB -2.270 36.243 38.487 0.043 0.000 1.124 5 N HN 0.336 nan 8.380 nan 0.000 0.559 6 T N -2.298 112.291 114.554 0.058 0.000 2.849 6 T HA 0.241 4.593 4.350 0.003 0.000 0.284 6 T C 0.517 175.257 174.700 0.067 0.000 1.004 6 T CA -0.532 61.630 62.100 0.104 0.000 1.021 6 T CB 2.066 71.009 68.868 0.126 0.000 1.013 6 T HN 0.217 nan 8.240 nan 0.000 0.527 7 Q N 0.728 120.557 119.800 0.049 0.000 2.361 7 Q HA 0.050 4.392 4.340 0.003 0.000 0.276 7 Q C 0.030 176.041 176.000 0.019 0.000 1.022 7 Q CA -0.483 55.333 55.803 0.021 0.000 0.898 7 Q CB 0.490 29.230 28.738 0.003 0.000 1.246 7 Q HN 0.692 nan 8.270 nan 0.000 0.410 8 Q N 1.934 121.740 119.800 0.010 0.000 2.269 8 Q HA 0.138 4.479 4.340 0.003 0.000 0.300 8 Q C 0.536 176.534 176.000 -0.004 0.000 1.070 8 Q CA 1.936 57.742 55.803 0.003 0.000 0.957 8 Q CB -0.027 28.711 28.738 -0.000 0.000 1.131 8 Q HN 0.886 nan 8.270 nan 0.000 0.377 9 G N 3.670 112.466 108.800 -0.008 0.000 2.201 9 G HA2 -0.241 3.721 3.960 0.003 0.000 0.212 9 G HA3 -0.241 3.721 3.960 0.003 0.000 0.212 9 G C -0.108 174.775 174.900 -0.028 0.000 0.994 9 G CA -0.060 45.026 45.100 -0.023 0.000 0.644 9 G HN 0.561 nan 8.290 nan 0.000 0.508 10 R N 0.810 121.309 120.500 -0.003 0.000 2.295 10 R HA 0.569 4.911 4.340 0.003 0.000 0.324 10 R C 1.076 177.394 176.300 0.030 0.000 0.968 10 R CA 0.360 56.460 56.100 -0.000 0.000 0.837 10 R CB 1.030 31.352 30.300 0.036 0.000 1.133 10 R HN 0.274 nan 8.270 nan 0.000 0.450 11 T N -2.499 112.026 114.554 -0.047 0.000 3.084 11 T HA 0.282 4.634 4.350 0.003 0.000 0.270 11 T C 0.317 174.754 174.700 -0.439 0.000 1.008 11 T CA -0.281 61.765 62.100 -0.090 0.000 0.900 11 T CB 0.464 69.262 68.868 -0.118 0.000 1.084 11 T HN 0.259 nan 8.240 nan 0.000 0.538 12 S N 1.205 116.713 115.700 -0.320 0.000 2.588 12 S HA 0.802 5.274 4.470 0.003 0.000 0.275 12 S C -0.974 173.566 174.600 -0.099 0.000 1.130 12 S CA -1.059 56.878 58.200 -0.439 0.000 0.855 12 S CB 1.766 64.772 63.200 -0.324 0.000 1.116 12 S HN 0.595 nan 8.310 nan 0.000 0.472 13 I N -0.977 119.551 120.570 -0.069 0.000 2.646 13 I HA 0.909 5.080 4.170 0.003 0.000 0.299 13 I C -0.936 175.248 176.117 0.113 0.000 1.036 13 I CA -1.048 60.322 61.300 0.117 0.000 1.074 13 I CB 1.790 39.858 38.000 0.112 0.000 1.258 13 I HN 0.409 nan 8.210 nan 0.000 0.430 14 V N 4.171 124.157 119.914 0.120 0.000 2.555 14 V HA 0.409 4.531 4.120 0.003 0.000 0.302 14 V C -0.965 175.140 176.094 0.018 0.000 1.038 14 V CA -0.341 61.974 62.300 0.024 0.000 0.887 14 V CB 1.479 33.187 31.823 -0.192 0.000 0.991 14 V HN 0.869 nan 8.190 nan 0.000 0.434 15 H N 6.975 125.995 119.070 -0.083 0.000 2.872 15 H HA 0.382 4.940 4.556 0.003 0.000 0.273 15 H C -0.265 174.992 175.328 -0.118 0.000 1.205 15 H CA -0.564 55.458 56.048 -0.043 0.000 1.342 15 H CB 0.218 29.986 29.762 0.010 0.000 1.469 15 H HN 0.605 nan 8.280 nan 0.000 0.487 16 L N 6.549 127.665 121.223 -0.177 0.000 2.391 16 L HA 0.055 4.397 4.340 0.003 0.000 0.249 16 L C 0.187 176.946 176.870 -0.185 0.000 1.308 16 L CA -0.516 53.947 54.840 -0.629 0.000 1.209 16 L CB -0.827 40.528 42.059 -1.173 0.000 1.401 16 L HN 0.442 nan 8.230 nan 0.000 0.416 17 F N 4.441 124.159 119.950 -0.386 0.000 2.569 17 F HA -0.060 4.469 4.527 0.003 0.000 0.395 17 F C 1.378 177.383 175.800 0.343 0.000 1.028 17 F CA 0.252 58.105 58.000 -0.244 0.000 1.158 17 F CB -0.198 38.565 39.000 -0.396 0.000 1.023 17 F HN 0.512 nan 8.300 nan 0.000 0.547 18 E N 2.408 122.611 120.200 0.005 0.000 3.496 18 E HA -0.304 4.048 4.350 0.003 0.000 0.300 18 E C -0.481 176.229 176.600 0.184 0.000 0.877 18 E CA 0.878 57.265 56.400 -0.021 0.000 1.050 18 E CB -1.664 27.900 29.700 -0.226 0.000 1.532 18 E HN 0.623 nan 8.360 nan 0.000 0.447 19 W N 1.433 122.671 121.300 -0.104 0.000 2.150 19 W HA 0.203 4.865 4.660 0.003 0.000 0.341 19 W C 1.481 177.836 176.519 -0.275 0.000 1.276 19 W CA 0.023 57.198 57.345 -0.284 0.000 1.238 19 W CB 0.287 29.584 29.460 -0.272 0.000 1.128 19 W HN -0.099 nan 8.180 nan 0.000 0.581 20 R N 1.574 122.004 120.500 -0.116 0.000 2.490 20 R HA 0.099 4.440 4.340 0.003 0.000 0.278 20 R C 1.031 177.364 176.300 0.055 0.000 1.069 20 R CA -0.356 55.606 56.100 -0.230 0.000 1.080 20 R CB 0.501 30.681 30.300 -0.199 0.000 1.030 20 R HN 0.689 nan 8.270 nan 0.000 0.491 21 W N 0.802 122.149 121.300 0.077 0.000 2.338 21 W HA -0.224 4.437 4.660 0.003 0.000 0.304 21 W C 1.682 178.212 176.519 0.019 0.000 1.212 21 W CA -0.051 57.328 57.345 0.058 0.000 1.264 21 W CB -0.247 29.265 29.460 0.086 0.000 1.142 21 W HN 0.352 nan 8.180 nan 0.000 0.512 22 V N 0.583 120.633 119.914 0.227 0.000 2.515 22 V HA -0.258 3.863 4.120 0.003 0.000 0.250 22 V C 1.697 177.842 176.094 0.085 0.000 1.058 22 V CA 1.914 64.287 62.300 0.120 0.000 1.064 22 V CB -0.683 31.180 31.823 0.067 0.000 0.675 22 V HN 0.111 nan 8.190 nan 0.000 0.461 23 D N -0.205 120.238 120.400 0.073 0.000 2.183 23 D HA -0.014 4.628 4.640 0.003 0.000 0.203 23 D C 2.063 178.509 176.300 0.243 0.000 0.969 23 D CA 0.999 55.034 54.000 0.059 0.000 0.842 23 D CB 0.054 40.756 40.800 -0.163 0.000 0.957 23 D HN 0.387 nan 8.370 nan 0.000 0.484 24 I N 1.106 121.845 120.570 0.282 0.000 2.353 24 I HA -0.195 3.977 4.170 0.003 0.000 0.248 24 I C 2.470 178.626 176.117 0.066 0.000 1.119 24 I CA 0.678 62.086 61.300 0.180 0.000 1.417 24 I CB -0.118 37.974 38.000 0.152 0.000 1.078 24 I HN -0.098 nan 8.210 nan 0.000 0.421 25 A N 1.028 123.885 122.820 0.061 0.000 1.877 25 A HA -0.177 4.145 4.320 0.003 0.000 0.216 25 A C 2.294 179.891 177.584 0.022 0.000 1.186 25 A CA 1.490 53.531 52.037 0.007 0.000 0.620 25 A CB -0.835 18.171 19.000 0.010 0.000 0.822 25 A HN 0.363 nan 8.150 nan 0.000 0.443 26 L N -1.150 120.104 121.223 0.052 0.000 2.056 26 L HA -0.177 4.165 4.340 0.003 0.000 0.207 26 L C 2.659 179.575 176.870 0.076 0.000 1.078 26 L CA 1.701 56.574 54.840 0.054 0.000 0.749 26 L CB -0.397 41.691 42.059 0.049 0.000 0.901 26 L HN 0.465 nan 8.230 nan 0.000 0.433 27 E N -0.401 119.866 120.200 0.111 0.000 2.118 27 E HA -0.227 4.125 4.350 0.003 0.000 0.195 27 E C 2.257 178.902 176.600 0.076 0.000 0.992 27 E CA 1.535 58.012 56.400 0.128 0.000 0.804 27 E CB -0.279 29.507 29.700 0.143 0.000 0.741 27 E HN 0.428 nan 8.360 nan 0.000 0.458 28 c N 0.548 119.158 118.600 0.015 0.000 2.413 28 c HA -0.131 4.441 4.570 0.003 0.000 0.276 28 c C 2.322 176.421 174.090 0.016 0.000 1.236 28 c CA 1.397 57.718 56.329 -0.013 0.000 1.735 28 c CB -0.894 41.581 42.510 -0.058 0.000 2.031 28 c HN 0.549 nan 8.230 nan 0.000 0.474 29 E N 0.272 120.486 120.200 0.024 0.000 2.122 29 E HA -0.125 4.227 4.350 0.003 0.000 0.190 29 E C 2.287 178.920 176.600 0.054 0.000 0.977 29 E CA 0.722 57.139 56.400 0.028 0.000 0.820 29 E CB -0.233 29.480 29.700 0.021 0.000 0.770 29 E HN 0.705 nan 8.360 nan 0.000 0.462 30 R N -0.901 119.651 120.500 0.086 0.000 2.246 30 R HA 0.017 4.359 4.340 0.003 0.000 0.199 30 R C 1.066 177.483 176.300 0.196 0.000 0.984 30 R CA 0.930 57.101 56.100 0.118 0.000 1.015 30 R CB 0.089 30.461 30.300 0.119 0.000 0.930 30 R HN 0.223 nan 8.270 nan 0.000 0.475 31 Y N -0.057 120.266 120.300 0.038 0.000 3.147 31 Y HA 0.256 4.807 4.550 0.003 0.000 0.219 31 Y C 1.742 177.681 175.900 0.066 0.000 1.021 31 Y CA -0.248 57.884 58.100 0.054 0.000 1.440 31 Y CB 0.187 38.677 38.460 0.050 0.000 1.472 31 Y HN -0.165 nan 8.280 nan 0.000 0.408 32 L N 0.542 121.861 121.223 0.160 0.000 2.013 32 L HA -0.240 4.101 4.340 0.003 0.000 0.212 32 L C 2.604 179.555 176.870 0.136 0.000 1.073 32 L CA 1.701 56.593 54.840 0.088 0.000 0.753 32 L CB -0.964 41.075 42.059 -0.034 0.000 0.890 32 L HN 0.396 nan 8.230 nan 0.000 0.432 33 A N 0.598 123.455 122.820 0.062 0.000 1.845 33 A HA -0.109 4.213 4.320 0.003 0.000 0.215 33 A C 0.130 177.728 177.584 0.023 0.000 1.195 33 A CA 1.769 53.830 52.037 0.039 0.000 0.616 33 A CB -1.914 17.093 19.000 0.012 0.000 0.832 33 A HN 0.346 nan 8.150 nan 0.000 0.443 34 P HA -0.085 nan 4.420 nan 0.000 0.223 34 P C 0.474 177.738 177.300 -0.059 0.000 1.151 34 P CA 0.960 64.040 63.100 -0.032 0.000 0.787 34 P CB -0.002 31.674 31.700 -0.040 0.000 0.788 35 K N -0.770 119.586 120.400 -0.074 0.000 2.417 35 K HA 0.239 4.560 4.320 0.003 0.000 0.196 35 K C 1.293 177.898 176.600 0.008 0.000 1.023 35 K CA 0.444 56.691 56.287 -0.066 0.000 1.122 35 K CB -0.537 31.847 32.500 -0.193 0.000 0.850 35 K HN 0.224 nan 8.250 nan 0.000 0.521 36 G N 1.613 110.430 108.800 0.029 0.000 2.143 36 G HA2 -0.271 3.691 3.960 0.003 0.000 0.248 36 G HA3 -0.271 3.691 3.960 0.003 0.000 0.248 36 G C -0.123 174.747 174.900 -0.050 0.000 0.991 36 G CA -0.285 44.797 45.100 -0.029 0.000 0.689 36 G HN 0.206 nan 8.290 nan 0.000 0.522 37 F N 0.558 120.499 119.950 -0.014 0.000 2.484 37 F HA 0.490 5.019 4.527 0.003 0.000 0.360 37 F C 1.825 177.633 175.800 0.013 0.000 1.101 37 F CA 0.939 58.941 58.000 0.004 0.000 1.251 37 F CB 1.300 40.315 39.000 0.024 0.000 1.132 37 F HN -0.004 nan 8.300 nan 0.000 0.570 38 G N 1.518 110.421 108.800 0.173 0.000 2.408 38 G HA2 0.386 4.347 3.960 0.003 0.000 0.215 38 G HA3 0.386 4.347 3.960 0.003 0.000 0.215 38 G C 0.500 175.537 174.900 0.229 0.000 1.156 38 G CA 0.685 45.888 45.100 0.172 0.000 0.793 38 G HN 0.994 nan 8.290 nan 0.000 0.535 39 G N -2.062 106.908 108.800 0.283 0.000 2.550 39 G HA2 0.473 4.435 3.960 0.003 0.000 0.293 39 G HA3 0.473 4.435 3.960 0.003 0.000 0.293 39 G C -2.226 172.820 174.900 0.243 0.000 1.402 39 G CA -0.313 44.979 45.100 0.321 0.000 0.784 39 G HN 0.426 nan 8.290 nan 0.000 0.482 40 V N 0.459 120.500 119.914 0.212 0.000 2.577 40 V HA 0.500 4.622 4.120 0.003 0.000 0.303 40 V C -0.292 175.930 176.094 0.213 0.000 1.042 40 V CA -0.633 61.731 62.300 0.105 0.000 0.872 40 V CB 1.644 33.429 31.823 -0.064 0.000 0.998 40 V HN 0.836 nan 8.190 nan 0.000 0.423 41 Q N 3.709 123.640 119.800 0.219 0.000 2.296 41 Q HA 0.622 4.964 4.340 0.003 0.000 0.257 41 Q C -0.637 175.517 176.000 0.255 0.000 0.942 41 Q CA -0.428 55.516 55.803 0.235 0.000 0.939 41 Q CB 1.788 30.602 28.738 0.127 0.000 1.198 41 Q HN 0.788 nan 8.270 nan 0.000 0.429 42 V N 1.135 121.194 119.914 0.242 0.000 2.834 42 V HA 0.586 4.708 4.120 0.003 0.000 0.313 42 V C 0.124 176.464 176.094 0.411 0.000 1.060 42 V CA -0.851 61.666 62.300 0.363 0.000 0.989 42 V CB 1.660 33.689 31.823 0.343 0.000 1.041 42 V HN 0.767 nan 8.190 nan 0.000 0.459 43 S N 2.774 118.781 115.700 0.511 0.000 2.589 43 S HA 0.322 4.794 4.470 0.003 0.000 0.265 43 S C -2.373 172.430 174.600 0.338 0.000 1.342 43 S CA -0.309 58.133 58.200 0.403 0.000 1.005 43 S CB 0.116 63.495 63.200 0.299 0.000 0.909 43 S HN 0.851 nan 8.310 nan 0.000 0.555 44 P HA 0.052 nan 4.420 nan 0.000 0.258 44 P C -1.930 175.496 177.300 0.211 0.000 1.172 44 P CA -0.716 62.447 63.100 0.106 0.000 0.762 44 P CB 0.010 31.647 31.700 -0.104 0.000 0.764 45 P HA -0.038 nan 4.420 nan 0.000 0.255 45 P C -0.149 177.219 177.300 0.113 0.000 1.248 45 P CA 0.601 63.838 63.100 0.229 0.000 0.807 45 P CB 0.161 31.664 31.700 -0.328 0.000 1.150 46 N N 0.462 119.212 118.700 0.082 0.000 2.508 46 N HA 0.057 4.798 4.740 0.003 0.000 0.285 46 N C -0.200 175.279 175.510 -0.051 0.000 1.144 46 N CA -0.490 52.556 53.050 -0.006 0.000 0.978 46 N CB 1.339 39.742 38.487 -0.140 0.000 1.180 46 N HN -0.043 nan 8.380 nan 0.000 0.484 47 E N 0.358 120.511 120.200 -0.079 0.000 2.502 47 E HA -0.089 4.263 4.350 0.003 0.000 0.261 47 E C -0.356 176.153 176.600 -0.153 0.000 0.974 47 E CA 0.079 56.422 56.400 -0.096 0.000 0.936 47 E CB 0.304 29.951 29.700 -0.089 0.000 0.926 47 E HN 0.748 nan 8.360 nan 0.000 0.459 48 N N 1.713 120.325 118.700 -0.146 0.000 2.629 48 N HA 0.253 4.995 4.740 0.003 0.000 0.279 48 N C -0.958 174.430 175.510 -0.204 0.000 1.344 48 N CA -0.757 52.189 53.050 -0.173 0.000 0.789 48 N CB 0.979 39.387 38.487 -0.131 0.000 1.508 48 N HN 0.167 nan 8.380 nan 0.000 0.516 49 V N 0.325 120.113 119.914 -0.210 0.000 2.637 49 V HA 0.342 4.463 4.120 0.003 0.000 0.296 49 V C 0.637 176.656 176.094 -0.124 0.000 1.046 49 V CA -0.569 61.621 62.300 -0.182 0.000 1.066 49 V CB 0.591 32.357 31.823 -0.095 0.000 0.968 49 V HN 0.833 nan 8.190 nan 0.000 0.483 50 A N 7.164 129.933 122.820 -0.084 0.000 2.310 50 A HA 0.615 4.937 4.320 0.003 0.000 0.300 50 A C -0.239 177.184 177.584 -0.269 0.000 1.269 50 A CA -0.324 51.579 52.037 -0.224 0.000 0.909 50 A CB -0.236 18.678 19.000 -0.143 0.000 1.144 50 A HN 0.754 nan 8.150 nan 0.000 0.540 51 I N 2.997 123.323 120.570 -0.406 0.000 2.321 51 I HA 0.194 4.366 4.170 0.003 0.000 0.291 51 I C -0.263 175.560 176.117 -0.489 0.000 0.998 51 I CA -0.107 61.009 61.300 -0.306 0.000 1.227 51 I CB 1.173 39.022 38.000 -0.252 0.000 1.368 51 I HN 0.795 nan 8.210 nan 0.000 0.466 52 Y N 3.613 123.862 120.300 -0.084 0.000 2.449 52 Y HA 0.127 4.678 4.550 0.003 0.000 0.254 52 Y C 0.763 176.688 175.900 0.041 0.000 1.140 52 Y CA -0.213 57.887 58.100 -0.000 0.000 1.272 52 Y CB 0.275 38.778 38.460 0.072 0.000 1.114 52 Y HN 0.548 nan 8.280 nan 0.000 0.525 53 N N 1.121 119.853 118.700 0.052 0.000 2.607 53 N HA 0.237 4.979 4.740 0.003 0.000 0.271 53 N C -2.810 172.635 175.510 -0.108 0.000 1.142 53 N CA -1.724 51.307 53.050 -0.030 0.000 0.810 53 N CB 1.116 39.616 38.487 0.021 0.000 1.306 53 N HN -0.194 nan 8.380 nan 0.000 0.536 54 P HA 0.134 nan 4.420 nan 0.000 0.291 54 P C -0.843 176.272 177.300 -0.309 0.000 1.287 54 P CA -0.179 62.556 63.100 -0.608 0.000 0.767 54 P CB 0.441 31.220 31.700 -1.535 0.000 1.290 55 F N 0.956 120.665 119.950 -0.400 0.000 2.332 55 F HA 0.324 4.852 4.527 0.003 0.000 0.368 55 F C 0.252 176.016 175.800 -0.060 0.000 1.110 55 F CA -0.739 57.198 58.000 -0.105 0.000 1.087 55 F CB 0.221 39.256 39.000 0.058 0.000 1.235 55 F HN 0.147 nan 8.300 nan 0.000 0.470 56 R N 3.296 123.383 120.500 -0.689 0.000 3.205 56 R HA -0.140 4.201 4.340 0.003 0.000 0.249 56 R C -2.731 173.355 176.300 -0.358 0.000 0.937 56 R CA 0.171 55.886 56.100 -0.643 0.000 0.641 56 R CB -2.607 27.221 30.300 -0.786 0.000 1.114 56 R HN 0.420 nan 8.270 nan 0.000 0.451 57 P HA -0.013 nan 4.420 nan 0.000 0.272 57 P C 1.500 178.488 177.300 -0.520 0.000 1.230 57 P CA -0.463 62.322 63.100 -0.525 0.000 0.788 57 P CB 0.227 31.062 31.700 -1.442 0.000 0.949 58 W N 2.755 123.896 121.300 -0.266 0.000 2.374 58 W HA -0.090 4.572 4.660 0.004 0.000 0.288 58 W C 1.471 178.079 176.519 0.148 0.000 1.218 58 W CA 0.700 58.025 57.345 -0.032 0.000 1.245 58 W CB -1.618 27.963 29.460 0.202 0.000 1.126 58 W HN 0.446 nan 8.180 nan 0.000 0.545 59 W N 3.350 124.182 121.300 -0.781 0.000 3.077 59 W HA 0.066 4.728 4.660 0.003 0.000 0.245 59 W C 1.531 177.970 176.519 -0.134 0.000 1.316 59 W CA 0.800 57.766 57.345 -0.631 0.000 1.537 59 W CB -1.381 27.382 29.460 -1.163 0.000 1.131 59 W HN 0.211 nan 8.180 nan 0.000 0.695 60 E N 1.817 121.959 120.200 -0.097 0.000 2.268 60 E HA -0.143 4.208 4.350 0.003 0.000 0.195 60 E C 1.812 178.421 176.600 0.015 0.000 0.995 60 E CA 0.695 57.076 56.400 -0.031 0.000 0.836 60 E CB -0.497 29.048 29.700 -0.258 0.000 0.763 60 E HN 0.227 nan 8.360 nan 0.000 0.491 61 R N -0.426 120.081 120.500 0.012 0.000 2.316 61 R HA -0.011 4.331 4.340 0.003 0.000 0.202 61 R C 0.336 176.482 176.300 -0.257 0.000 1.029 61 R CA 0.616 56.644 56.100 -0.120 0.000 1.018 61 R CB 0.000 30.212 30.300 -0.147 0.000 0.888 61 R HN 0.316 nan 8.270 nan 0.000 0.471 62 Y N 0.277 120.684 120.300 0.178 0.000 2.658 62 Y HA 0.211 4.763 4.550 0.003 0.000 0.276 62 Y C 0.086 176.131 175.900 0.241 0.000 1.167 62 Y CA -0.104 58.137 58.100 0.235 0.000 1.230 62 Y CB 0.611 39.247 38.460 0.294 0.000 1.144 62 Y HN -0.115 nan 8.280 nan 0.000 0.529 63 Q N 1.274 121.183 119.800 0.182 0.000 2.932 63 Q HA 0.282 4.624 4.340 0.003 0.000 0.248 63 Q C -2.807 173.182 176.000 -0.018 0.000 0.982 63 Q CA -2.055 53.824 55.803 0.127 0.000 0.730 63 Q CB 1.427 30.232 28.738 0.111 0.000 1.249 63 Q HN 0.068 nan 8.270 nan 0.000 0.476 64 P HA -0.016 nan 4.420 nan 0.000 0.268 64 P C 0.235 177.381 177.300 -0.257 0.000 1.205 64 P CA 0.014 62.995 63.100 -0.199 0.000 0.771 64 P CB 1.283 32.832 31.700 -0.252 0.000 0.858 65 V N 0.771 120.509 119.914 -0.293 0.000 3.307 65 V HA 0.108 4.230 4.120 0.003 0.000 0.244 65 V C 0.904 176.903 176.094 -0.159 0.000 1.196 65 V CA 1.526 63.681 62.300 -0.241 0.000 1.132 65 V CB 0.460 32.018 31.823 -0.442 0.000 0.875 65 V HN 0.814 nan 8.190 nan 0.000 0.468 66 S N -2.228 113.277 115.700 -0.325 0.000 2.703 66 S HA 0.462 4.933 4.470 0.003 0.000 0.273 66 S C -0.951 173.291 174.600 -0.596 0.000 1.178 66 S CA -0.388 57.563 58.200 -0.416 0.000 0.838 66 S CB 0.938 64.040 63.200 -0.163 0.000 1.178 66 S HN -0.009 nan 8.310 nan 0.000 0.494 67 Y N 0.913 121.068 120.300 -0.241 0.000 2.658 67 Y HA 0.462 5.014 4.550 0.003 0.000 0.276 67 Y C 0.582 176.385 175.900 -0.161 0.000 1.167 67 Y CA -0.693 57.166 58.100 -0.401 0.000 1.230 67 Y CB -0.056 38.109 38.460 -0.492 0.000 1.144 67 Y HN 0.382 nan 8.280 nan 0.000 0.529 68 K N 1.231 121.635 120.400 0.006 0.000 2.322 68 K HA 0.228 4.550 4.320 0.003 0.000 0.283 68 K C -0.114 176.527 176.600 0.068 0.000 1.042 68 K CA -0.196 56.130 56.287 0.065 0.000 0.958 68 K CB 0.755 33.280 32.500 0.042 0.000 0.984 68 K HN 0.203 nan 8.250 nan 0.000 0.473 69 L N 3.874 125.157 121.223 0.101 0.000 2.388 69 L HA 0.074 4.416 4.340 0.003 0.000 0.252 69 L C -0.109 176.835 176.870 0.124 0.000 1.357 69 L CA -0.374 54.500 54.840 0.056 0.000 1.214 69 L CB -0.391 41.639 42.059 -0.047 0.000 1.392 69 L HN 0.576 nan 8.230 nan 0.000 0.432 70 c N 2.008 120.671 118.600 0.105 0.000 2.789 70 c HA 0.624 5.196 4.570 0.003 0.000 0.324 70 c C 0.526 174.648 174.090 0.053 0.000 1.042 70 c CA -0.189 56.197 56.329 0.096 0.000 1.396 70 c CB 0.443 42.993 42.510 0.066 0.000 1.870 70 c HN 0.829 nan 8.230 nan 0.000 0.470 71 T N 1.637 116.222 114.554 0.051 0.000 2.669 71 T HA 0.493 4.845 4.350 0.003 0.000 0.283 71 T C 1.008 175.638 174.700 -0.117 0.000 1.019 71 T CA -0.639 61.439 62.100 -0.036 0.000 1.039 71 T CB 1.036 69.890 68.868 -0.023 0.000 1.374 71 T HN 0.483 nan 8.240 nan 0.000 0.523 72 R N 0.049 120.447 120.500 -0.170 0.000 2.237 72 R HA 0.062 4.404 4.340 0.003 0.000 0.219 72 R C 2.106 178.225 176.300 -0.301 0.000 1.080 72 R CA 0.823 56.804 56.100 -0.197 0.000 0.995 72 R CB -0.377 29.807 30.300 -0.193 0.000 0.875 72 R HN 0.540 nan 8.270 nan 0.000 0.462 73 S N -0.479 114.920 115.700 -0.501 0.000 2.461 73 S HA 0.122 4.593 4.470 0.003 0.000 0.228 73 S C 0.741 174.737 174.600 -1.006 0.000 1.005 73 S CA 0.708 58.340 58.200 -0.946 0.000 0.942 73 S CB 0.635 62.722 63.200 -1.854 0.000 0.776 73 S HN 0.639 nan 8.310 nan 0.000 0.514 74 G N 1.250 109.721 108.800 -0.547 0.000 2.368 74 G HA2 0.147 4.109 3.960 0.003 0.000 0.302 74 G HA3 0.147 4.109 3.960 0.003 0.000 0.302 74 G C -1.407 173.617 174.900 0.206 0.000 1.329 74 G CA -0.681 44.343 45.100 -0.125 0.000 0.935 74 G HN 0.334 nan 8.290 nan 0.000 0.590 75 N N -0.681 118.188 118.700 0.281 0.000 2.566 75 N HA 0.482 5.224 4.740 0.003 0.000 0.299 75 N C 1.144 176.856 175.510 0.338 0.000 1.277 75 N CA 0.091 53.298 53.050 0.262 0.000 0.965 75 N CB 0.844 39.430 38.487 0.166 0.000 1.142 75 N HN 0.817 nan 8.380 nan 0.000 0.596 76 E N -0.649 119.692 120.200 0.235 0.000 2.051 76 E HA -0.252 4.100 4.350 0.003 0.000 0.192 76 E C 0.510 177.245 176.600 0.225 0.000 0.991 76 E CA 1.610 58.142 56.400 0.219 0.000 0.799 76 E CB -0.231 29.581 29.700 0.186 0.000 0.748 76 E HN 0.541 nan 8.360 nan 0.000 0.449 77 D N 0.412 120.924 120.400 0.186 0.000 2.149 77 D HA -0.180 4.462 4.640 0.003 0.000 0.198 77 D C 1.798 178.191 176.300 0.155 0.000 0.990 77 D CA 1.300 55.390 54.000 0.150 0.000 0.839 77 D CB -0.123 40.750 40.800 0.121 0.000 0.948 77 D HN 0.444 nan 8.370 nan 0.000 0.460 78 E N -0.230 120.103 120.200 0.220 0.000 2.107 78 E HA -0.114 4.238 4.350 0.003 0.000 0.191 78 E C 1.886 178.617 176.600 0.218 0.000 0.982 78 E CA 0.224 56.774 56.400 0.251 0.000 0.809 78 E CB -0.120 29.788 29.700 0.348 0.000 0.756 78 E HN 0.213 nan 8.360 nan 0.000 0.459 79 F N 1.877 121.840 119.950 0.023 0.000 2.113 79 F HA -0.109 4.420 4.527 0.003 0.000 0.297 79 F C 2.242 177.884 175.800 -0.263 0.000 1.103 79 F CA 1.396 59.145 58.000 -0.417 0.000 1.248 79 F CB 0.097 38.778 39.000 -0.532 0.000 0.999 79 F HN -0.218 nan 8.300 nan 0.000 0.475 80 R N 0.241 120.730 120.500 -0.018 0.000 2.081 80 R HA -0.218 4.124 4.340 0.003 0.000 0.235 80 R C 2.328 178.556 176.300 -0.120 0.000 1.131 80 R CA 1.516 57.578 56.100 -0.063 0.000 0.960 80 R CB -0.921 29.422 30.300 0.070 0.000 0.856 80 R HN 0.444 nan 8.270 nan 0.000 0.436 81 N N 1.014 119.680 118.700 -0.057 0.000 2.120 81 N HA -0.218 4.523 4.740 0.003 0.000 0.188 81 N C 1.852 177.296 175.510 -0.111 0.000 1.024 81 N CA 1.392 54.418 53.050 -0.039 0.000 0.852 81 N CB -0.009 38.489 38.487 0.019 0.000 1.003 81 N HN 0.242 nan 8.380 nan 0.000 0.424 82 M N 0.828 120.313 119.600 -0.191 0.000 2.099 82 M HA -0.113 4.369 4.480 0.003 0.000 0.262 82 M C 1.872 177.952 176.300 -0.367 0.000 1.067 82 M CA 1.266 56.420 55.300 -0.243 0.000 1.124 82 M CB -0.078 32.362 32.600 -0.268 0.000 1.353 82 M HN -0.023 nan 8.290 nan 0.000 0.410 83 V N 0.662 120.248 119.914 -0.545 0.000 2.343 83 V HA -0.256 3.866 4.120 0.003 0.000 0.247 83 V C 2.336 178.136 176.094 -0.490 0.000 1.051 83 V CA 2.340 64.298 62.300 -0.568 0.000 1.036 83 V CB -1.346 30.104 31.823 -0.622 0.000 0.654 83 V HN 0.578 nan 8.190 nan 0.000 0.451 84 T N -0.432 113.937 114.554 -0.308 0.000 2.737 84 T HA -0.185 4.167 4.350 0.003 0.000 0.265 84 T C 2.111 176.721 174.700 -0.151 0.000 1.038 84 T CA 1.583 63.589 62.100 -0.156 0.000 1.144 84 T CB -0.228 68.688 68.868 0.080 0.000 0.866 84 T HN 0.390 nan 8.240 nan 0.000 0.434 85 R N -0.019 120.406 120.500 -0.126 0.000 2.096 85 R HA -0.032 4.310 4.340 0.003 0.000 0.235 85 R C 2.771 178.985 176.300 -0.143 0.000 1.127 85 R CA 1.303 57.350 56.100 -0.089 0.000 0.968 85 R CB -0.640 29.623 30.300 -0.061 0.000 0.861 85 R HN 0.376 nan 8.270 nan 0.000 0.440 86 c N 0.418 118.885 118.600 -0.222 0.000 2.453 86 c HA 0.002 4.574 4.570 0.003 0.000 0.277 86 c C 2.283 176.184 174.090 -0.315 0.000 1.262 86 c CA 0.394 56.582 56.329 -0.235 0.000 1.718 86 c CB -0.917 41.436 42.510 -0.262 0.000 2.031 86 c HN 0.509 nan 8.230 nan 0.000 0.480 87 N N 1.545 119.924 118.700 -0.535 0.000 2.223 87 N HA -0.086 4.656 4.740 0.003 0.000 0.185 87 N C 1.315 176.518 175.510 -0.512 0.000 1.016 87 N CA 1.028 53.588 53.050 -0.817 0.000 0.863 87 N CB -0.578 36.799 38.487 -1.851 0.000 0.983 87 N HN 0.492 nan 8.380 nan 0.000 0.429 88 N N 0.139 118.702 118.700 -0.229 0.000 2.381 88 N HA -0.072 4.670 4.740 0.003 0.000 0.182 88 N C 1.330 176.833 175.510 -0.012 0.000 1.025 88 N CA 0.515 53.590 53.050 0.042 0.000 0.888 88 N CB 0.155 38.702 38.487 0.100 0.000 0.965 88 N HN 0.241 nan 8.380 nan 0.000 0.438 89 V N -4.576 115.295 119.914 -0.072 0.000 3.483 89 V HA 0.539 4.661 4.120 0.003 0.000 0.301 89 V C 1.164 177.225 176.094 -0.056 0.000 1.389 89 V CA 0.228 62.501 62.300 -0.045 0.000 1.101 89 V CB -0.018 31.784 31.823 -0.036 0.000 0.971 89 V HN 0.163 nan 8.190 nan 0.000 0.434 90 G N 0.256 108.998 108.800 -0.098 0.000 2.141 90 G HA2 -0.191 3.771 3.960 0.003 0.000 0.242 90 G HA3 -0.191 3.771 3.960 0.003 0.000 0.242 90 G C -0.034 174.818 174.900 -0.081 0.000 0.982 90 G CA 0.026 45.072 45.100 -0.089 0.000 0.662 90 G HN 0.865 nan 8.290 nan 0.000 0.527 91 V N 2.427 122.273 119.914 -0.114 0.000 2.347 91 V HA 0.580 4.702 4.120 0.003 0.000 0.280 91 V C 0.637 176.635 176.094 -0.160 0.000 1.021 91 V CA -1.281 60.971 62.300 -0.081 0.000 0.847 91 V CB 1.378 33.166 31.823 -0.059 0.000 0.990 91 V HN 0.317 nan 8.190 nan 0.000 0.444 92 R N 4.069 124.501 120.500 -0.115 0.000 2.615 92 R HA 0.530 4.872 4.340 0.003 0.000 0.270 92 R C -0.581 175.496 176.300 -0.372 0.000 1.081 92 R CA -0.626 55.318 56.100 -0.259 0.000 1.154 92 R CB 0.948 31.101 30.300 -0.247 0.000 1.063 92 R HN 0.432 nan 8.270 nan 0.000 0.519 93 I N 2.651 122.878 120.570 -0.572 0.000 2.436 93 I HA 0.276 4.447 4.170 0.003 0.000 0.289 93 I C -0.743 174.966 176.117 -0.680 0.000 1.010 93 I CA -0.883 60.123 61.300 -0.490 0.000 1.098 93 I CB 1.196 38.933 38.000 -0.439 0.000 1.266 93 I HN 0.420 nan 8.210 nan 0.000 0.434 94 Y N 4.849 125.105 120.300 -0.073 0.000 2.352 94 Y HA 0.493 5.044 4.550 0.003 0.000 0.339 94 Y C 0.256 176.109 175.900 -0.079 0.000 0.992 94 Y CA -0.923 57.129 58.100 -0.080 0.000 1.100 94 Y CB 1.911 40.455 38.460 0.139 0.000 1.192 94 Y HN 0.179 nan 8.280 nan 0.000 0.458 95 V N 3.009 122.882 119.914 -0.068 0.000 2.439 95 V HA 0.122 4.244 4.120 0.003 0.000 0.282 95 V C -0.300 175.875 176.094 0.134 0.000 1.039 95 V CA -0.795 61.537 62.300 0.054 0.000 0.913 95 V CB 1.522 33.379 31.823 0.056 0.000 0.983 95 V HN 0.667 nan 8.190 nan 0.000 0.460 96 D N 4.359 124.844 120.400 0.141 0.000 2.359 96 D HA 0.323 4.964 4.640 0.003 0.000 0.250 96 D C 0.144 176.544 176.300 0.165 0.000 1.264 96 D CA 0.010 54.087 54.000 0.129 0.000 0.911 96 D CB 1.047 41.946 40.800 0.165 0.000 1.056 96 D HN 0.681 nan 8.370 nan 0.000 0.499 97 A N 4.015 126.923 122.820 0.147 0.000 2.279 97 A HA 0.390 4.711 4.320 0.003 0.000 0.306 97 A C -0.092 177.555 177.584 0.105 0.000 1.300 97 A CA -0.666 51.457 52.037 0.142 0.000 0.925 97 A CB 0.620 19.628 19.000 0.014 0.000 1.152 97 A HN 0.372 nan 8.150 nan 0.000 0.544 98 V N 5.475 125.454 119.914 0.108 0.000 2.258 98 V HA 0.162 4.284 4.120 0.003 0.000 0.258 98 V C 0.819 176.884 176.094 -0.049 0.000 1.121 98 V CA 0.289 62.597 62.300 0.014 0.000 0.942 98 V CB -0.511 31.307 31.823 -0.008 0.000 1.170 98 V HN 0.871 nan 8.190 nan 0.000 0.487 99 I N 0.441 120.975 120.570 -0.061 0.000 4.154 99 I HA 0.341 4.513 4.170 0.003 0.000 0.334 99 I C 1.548 177.621 176.117 -0.073 0.000 1.371 99 I CA 0.213 61.492 61.300 -0.034 0.000 1.110 99 I CB 0.128 38.111 38.000 -0.028 0.000 1.085 99 I HN 0.462 nan 8.210 nan 0.000 0.398 100 N N 1.606 120.229 118.700 -0.129 0.000 2.409 100 N HA -0.073 4.669 4.740 0.003 0.000 0.179 100 N C 0.549 176.071 175.510 0.019 0.000 1.032 100 N CA 0.996 54.041 53.050 -0.010 0.000 0.898 100 N CB 0.165 38.737 38.487 0.142 0.000 0.971 100 N HN 0.698 nan 8.380 nan 0.000 0.441 101 H N -3.976 115.114 119.070 0.033 0.000 2.905 101 H HA 0.288 4.846 4.556 0.003 0.000 0.280 101 H C -0.514 174.800 175.328 -0.024 0.000 1.445 101 H CA -0.890 55.167 56.048 0.014 0.000 1.165 101 H CB 0.440 30.214 29.762 0.019 0.000 1.857 101 H HN -0.184 nan 8.280 nan 0.000 0.567 102 M N 0.766 120.453 119.600 0.145 0.000 2.325 102 M HA 0.318 4.800 4.480 0.003 0.000 0.220 102 M C 0.982 177.346 176.300 0.106 0.000 0.728 102 M CA -0.334 54.931 55.300 -0.058 0.000 1.790 102 M CB -0.007 32.337 32.600 -0.426 0.000 1.150 102 M HN 0.881 nan 8.290 nan 0.000 0.887 103 C N -0.129 119.214 119.300 0.072 0.000 2.411 103 C HA 0.832 5.294 4.460 0.003 0.000 0.358 103 C C 0.939 175.998 174.990 0.116 0.000 1.349 103 C CA -0.915 58.178 59.018 0.126 0.000 2.326 103 C CB -0.339 27.483 27.740 0.137 0.000 2.166 103 C HN 0.823 nan 8.230 nan 0.000 0.609 104 G N 0.768 109.620 108.800 0.086 0.000 2.441 104 G HA2 0.239 4.201 3.960 0.003 0.000 0.243 104 G HA3 0.239 4.201 3.960 0.003 0.000 0.243 104 G C 0.572 175.501 174.900 0.048 0.000 1.281 104 G CA 0.324 45.444 45.100 0.034 0.000 0.854 104 G HN 1.100 nan 8.290 nan 0.000 0.560 105 N N 0.736 119.435 118.700 -0.003 0.000 2.453 105 N HA 0.038 4.780 4.740 0.003 0.000 0.183 105 N C 1.717 177.212 175.510 -0.024 0.000 1.041 105 N CA 1.336 54.371 53.050 -0.026 0.000 0.900 105 N CB 0.192 38.642 38.487 -0.061 0.000 0.961 105 N HN 0.415 nan 8.380 nan 0.000 0.443 106 A N 0.057 122.869 122.820 -0.014 0.000 2.275 106 A HA 0.317 4.638 4.320 0.003 0.000 0.212 106 A C 0.290 177.875 177.584 0.003 0.000 1.201 106 A CA -0.381 51.646 52.037 -0.016 0.000 0.843 106 A CB -0.019 18.969 19.000 -0.021 0.000 0.873 106 A HN 0.135 nan 8.150 nan 0.000 0.492 107 V N 1.445 121.380 119.914 0.035 0.000 2.686 107 V HA 0.141 4.263 4.120 0.003 0.000 0.295 107 V C 0.697 176.793 176.094 0.003 0.000 1.055 107 V CA -0.208 62.135 62.300 0.070 0.000 1.050 107 V CB 1.297 33.230 31.823 0.183 0.000 0.984 107 V HN 0.409 nan 8.190 nan 0.000 0.482 108 S N 3.332 119.014 115.700 -0.030 0.000 2.562 108 S HA 0.461 4.933 4.470 0.003 0.000 0.281 108 S C 0.462 174.874 174.600 -0.315 0.000 1.333 108 S CA -0.235 57.891 58.200 -0.123 0.000 1.052 108 S CB 0.999 64.148 63.200 -0.084 0.000 0.884 108 S HN 1.055 nan 8.310 nan 0.000 0.506 109 A N 2.245 124.842 122.820 -0.373 0.000 2.386 109 A HA 0.730 5.052 4.320 0.003 0.000 0.248 109 A C 0.974 178.202 177.584 -0.593 0.000 1.082 109 A CA 0.406 52.061 52.037 -0.637 0.000 0.789 109 A CB -0.272 18.484 19.000 -0.407 0.000 1.025 109 A HN 1.339 nan 8.150 nan 0.000 0.490 110 G N -0.733 107.544 108.800 -0.871 0.000 2.334 110 G HA2 0.385 4.347 3.960 0.003 0.000 0.249 110 G HA3 0.385 4.347 3.960 0.003 0.000 0.249 110 G C 0.074 174.762 174.900 -0.352 0.000 1.327 110 G CA 0.618 45.489 45.100 -0.381 0.000 0.979 110 G HN 1.759 nan 8.290 nan 0.000 0.471 111 T N -2.344 112.188 114.554 -0.036 0.000 3.331 111 T HA 0.528 4.880 4.350 0.003 0.000 0.282 111 T C 0.688 175.512 174.700 0.206 0.000 1.010 111 T CA 0.958 63.142 62.100 0.139 0.000 0.928 111 T CB 0.672 69.632 68.868 0.153 0.000 1.154 111 T HN 1.023 nan 8.240 nan 0.000 0.516 112 S N 2.809 118.656 115.700 0.245 0.000 4.183 112 S HA 0.465 4.937 4.470 0.003 0.000 0.195 112 S C 0.179 174.975 174.600 0.327 0.000 1.421 112 S CA -0.560 57.812 58.200 0.285 0.000 0.920 112 S CB -0.924 62.433 63.200 0.262 0.000 1.525 112 S HN 0.767 nan 8.310 nan 0.000 0.447 113 S N 0.766 116.600 115.700 0.224 0.000 2.632 113 S HA 0.378 4.849 4.470 0.003 0.000 0.289 113 S C 1.145 175.761 174.600 0.027 0.000 1.115 113 S CA -0.506 57.732 58.200 0.064 0.000 0.889 113 S CB 1.086 64.296 63.200 0.016 0.000 1.116 113 S HN 0.450 nan 8.310 nan 0.000 0.486 114 T N -3.152 111.381 114.554 -0.035 0.000 3.025 114 T HA -0.087 4.265 4.350 0.003 0.000 0.270 114 T C 1.060 175.761 174.700 0.003 0.000 1.126 114 T CA 1.031 63.111 62.100 -0.032 0.000 1.105 114 T CB -0.603 68.226 68.868 -0.064 0.000 0.884 114 T HN 0.637 nan 8.240 nan 0.000 0.522 115 c N 0.600 119.212 118.600 0.019 0.000 3.525 115 c HA 0.675 5.247 4.570 0.003 0.000 0.289 115 c C 2.035 176.162 174.090 0.063 0.000 1.496 115 c CA -0.141 56.211 56.329 0.039 0.000 1.804 115 c CB -0.921 41.611 42.510 0.036 0.000 2.708 115 c HN 0.884 nan 8.230 nan 0.000 0.642 116 G N 1.480 110.329 108.800 0.082 0.000 2.184 116 G HA2 -0.230 3.732 3.960 0.003 0.000 0.264 116 G HA3 -0.230 3.732 3.960 0.003 0.000 0.264 116 G C 0.259 175.245 174.900 0.143 0.000 0.975 116 G CA 0.609 45.775 45.100 0.110 0.000 0.642 116 G HN 0.580 nan 8.290 nan 0.000 0.536 117 S N -0.216 115.567 115.700 0.139 0.000 2.560 117 S HA 0.394 4.866 4.470 0.003 0.000 0.284 117 S C 0.055 174.829 174.600 0.291 0.000 1.327 117 S CA -0.235 58.070 58.200 0.176 0.000 1.055 117 S CB 0.685 63.957 63.200 0.119 0.000 0.868 117 S HN 0.578 nan 8.310 nan 0.000 0.506 118 Y N 4.187 124.584 120.300 0.162 0.000 2.304 118 Y HA 0.547 5.098 4.550 0.003 0.000 0.327 118 Y C -0.445 175.588 175.900 0.221 0.000 1.209 118 Y CA -0.790 57.393 58.100 0.138 0.000 1.299 118 Y CB 0.384 38.859 38.460 0.025 0.000 1.249 118 Y HN 0.579 nan 8.280 nan 0.000 0.519 119 F N 3.062 122.371 119.950 -1.068 0.000 2.678 119 F HA 0.453 4.982 4.527 0.003 0.000 0.308 119 F C -1.989 173.160 175.800 -1.085 0.000 1.118 119 F CA -1.405 56.041 58.000 -0.923 0.000 0.959 119 F CB 1.307 39.979 39.000 -0.546 0.000 1.305 119 F HN 0.413 nan 8.300 nan 0.000 0.443 120 N N 2.695 120.887 118.700 -0.846 0.000 2.640 120 N HA 0.406 5.148 4.740 0.003 0.000 0.262 120 N C -2.573 172.652 175.510 -0.475 0.000 1.174 120 N CA -2.171 50.511 53.050 -0.614 0.000 0.791 120 N CB 2.040 40.317 38.487 -0.350 0.000 1.279 120 N HN 0.289 nan 8.380 nan 0.000 0.535 121 P HA -0.000 nan 4.420 nan 0.000 0.218 121 P C 1.301 178.507 177.300 -0.157 0.000 1.148 121 P CA 0.940 63.949 63.100 -0.153 0.000 0.822 121 P CB 0.255 31.968 31.700 0.022 0.000 0.784 122 G N 0.051 108.757 108.800 -0.157 0.000 2.422 122 G HA2 -0.220 3.741 3.960 0.003 0.000 0.218 122 G HA3 -0.220 3.741 3.960 0.003 0.000 0.218 122 G C 1.371 176.197 174.900 -0.123 0.000 1.146 122 G CA 1.225 46.251 45.100 -0.124 0.000 0.769 122 G HN 0.441 nan 8.290 nan 0.000 0.547 123 S N -1.136 114.485 115.700 -0.132 0.000 2.554 123 S HA 0.348 4.820 4.470 0.003 0.000 0.226 123 S C 0.940 175.488 174.600 -0.087 0.000 0.980 123 S CA -0.108 58.032 58.200 -0.101 0.000 0.939 123 S CB 0.487 63.646 63.200 -0.069 0.000 0.832 123 S HN 0.191 nan 8.310 nan 0.000 0.486 124 R N 1.457 121.876 120.500 -0.136 0.000 3.525 124 R HA -0.127 4.215 4.340 0.003 0.000 0.276 124 R C -1.044 175.376 176.300 0.201 0.000 1.116 124 R CA 0.835 56.890 56.100 -0.075 0.000 0.745 124 R CB -2.489 27.738 30.300 -0.123 0.000 1.185 124 R HN 0.601 nan 8.270 nan 0.000 0.454 125 D N 0.041 120.410 120.400 -0.052 0.000 2.392 125 D HA 0.240 4.882 4.640 0.003 0.000 0.228 125 D C -0.659 175.538 176.300 -0.172 0.000 1.074 125 D CA -0.317 53.709 54.000 0.043 0.000 0.838 125 D CB 0.324 41.145 40.800 0.035 0.000 1.067 125 D HN 0.016 nan 8.370 nan 0.000 0.511 126 F N 4.788 124.903 119.950 0.274 0.000 2.523 126 F HA 0.262 4.791 4.527 0.003 0.000 0.322 126 F C -1.321 174.587 175.800 0.180 0.000 1.361 126 F CA -1.638 56.503 58.000 0.234 0.000 1.151 126 F CB 1.512 40.679 39.000 0.279 0.000 1.391 126 F HN 0.231 nan 8.300 nan 0.000 0.566 127 P HA -0.256 nan 4.420 nan 0.000 0.219 127 P C 1.389 178.782 177.300 0.156 0.000 1.144 127 P CA 1.420 64.647 63.100 0.211 0.000 0.806 127 P CB 0.264 32.090 31.700 0.210 0.000 0.771 128 A N -0.857 122.053 122.820 0.150 0.000 2.167 128 A HA 0.029 4.351 4.320 0.003 0.000 0.214 128 A C 2.250 179.843 177.584 0.014 0.000 1.151 128 A CA 0.826 52.911 52.037 0.082 0.000 0.735 128 A CB -1.035 18.009 19.000 0.073 0.000 0.802 128 A HN 0.086 nan 8.150 nan 0.000 0.467 129 V N 0.564 120.462 119.914 -0.026 0.000 2.283 129 V HA 0.031 4.153 4.120 0.003 0.000 0.239 129 V C -1.529 174.512 176.094 -0.087 0.000 1.035 129 V CA 1.232 63.426 62.300 -0.176 0.000 1.018 129 V CB -0.948 30.523 31.823 -0.586 0.000 0.658 129 V HN 0.466 nan 8.190 nan 0.000 0.459 130 P HA 0.403 nan 4.420 nan 0.000 0.293 130 P C -1.825 175.569 177.300 0.158 0.000 1.291 130 P CA -0.251 62.901 63.100 0.086 0.000 0.867 130 P CB 1.410 33.203 31.700 0.156 0.000 1.074 131 Y N -0.176 120.320 120.300 0.326 0.000 2.524 131 Y HA 0.586 5.137 4.550 0.003 0.000 0.344 131 Y C 0.935 177.070 175.900 0.393 0.000 1.012 131 Y CA -0.629 57.673 58.100 0.336 0.000 1.068 131 Y CB 2.296 40.910 38.460 0.257 0.000 1.249 131 Y HN 0.533 nan 8.280 nan 0.000 0.468 132 S N -0.893 115.136 115.700 0.548 0.000 2.720 132 S HA 0.560 5.032 4.470 0.003 0.000 0.287 132 S C 0.920 175.807 174.600 0.477 0.000 1.168 132 S CA -0.228 58.239 58.200 0.446 0.000 0.832 132 S CB 1.189 64.578 63.200 0.315 0.000 1.166 132 S HN 0.848 nan 8.310 nan 0.000 0.493 133 G N -0.182 108.766 108.800 0.247 0.000 2.462 133 G HA2 -0.137 3.825 3.960 0.003 0.000 0.220 133 G HA3 -0.137 3.825 3.960 0.003 0.000 0.220 133 G C 0.694 175.708 174.900 0.189 0.000 1.121 133 G CA 0.450 45.650 45.100 0.166 0.000 0.758 133 G HN 0.774 nan 8.290 nan 0.000 0.559 134 W N 0.530 121.939 121.300 0.180 0.000 3.077 134 W HA 0.224 4.884 4.660 0.000 0.000 0.245 134 W C 0.718 177.266 176.519 0.049 0.000 1.316 134 W CA -0.323 57.080 57.345 0.097 0.000 1.537 134 W CB 0.561 30.047 29.460 0.044 0.000 1.131 134 W HN 0.082 nan 8.180 nan 0.000 0.695 135 D N -1.053 119.459 120.400 0.186 0.000 2.440 135 D HA 0.134 4.776 4.640 0.003 0.000 0.216 135 D C -0.344 175.624 176.300 -0.553 0.000 1.150 135 D CA 0.204 54.106 54.000 -0.164 0.000 0.832 135 D CB -0.089 40.551 40.800 -0.267 0.000 0.992 135 D HN -0.000 nan 8.370 nan 0.000 0.502 136 F N 0.253 120.235 119.950 0.053 0.000 2.594 136 F HA 0.344 4.873 4.527 0.002 0.000 0.335 136 F C 1.310 177.140 175.800 0.050 0.000 1.058 136 F CA -1.051 56.960 58.000 0.018 0.000 0.981 136 F CB 0.872 39.883 39.000 0.017 0.000 1.289 136 F HN -0.373 nan 8.300 nan 0.000 0.490 137 N N 0.769 119.614 118.700 0.242 0.000 2.327 137 N HA 0.010 4.752 4.740 0.003 0.000 0.231 137 N C 0.543 176.136 175.510 0.137 0.000 1.130 137 N CA 0.259 53.407 53.050 0.163 0.000 0.845 137 N CB -0.254 38.318 38.487 0.142 0.000 1.073 137 N HN 0.521 nan 8.380 nan 0.000 0.496 138 D N -0.003 120.484 120.400 0.145 0.000 2.182 138 D HA -0.110 4.532 4.640 0.003 0.000 0.201 138 D C 1.744 178.086 176.300 0.069 0.000 0.986 138 D CA 1.028 55.077 54.000 0.082 0.000 0.847 138 D CB 0.079 40.912 40.800 0.055 0.000 0.942 138 D HN 0.368 nan 8.370 nan 0.000 0.467 139 G N 0.232 109.086 108.800 0.089 0.000 2.603 139 G HA2 -0.133 3.829 3.960 0.003 0.000 0.214 139 G HA3 -0.133 3.829 3.960 0.003 0.000 0.214 139 G C 1.692 176.639 174.900 0.077 0.000 1.140 139 G CA 0.019 45.167 45.100 0.080 0.000 0.800 139 G HN 0.188 nan 8.290 nan 0.000 0.533 140 K N -0.566 119.888 120.400 0.090 0.000 2.076 140 K HA 0.038 4.359 4.320 0.003 0.000 0.204 140 K C 1.127 177.775 176.600 0.081 0.000 1.051 140 K CA 0.069 56.410 56.287 0.091 0.000 0.949 140 K CB -0.179 32.390 32.500 0.115 0.000 0.726 140 K HN 0.260 nan 8.250 nan 0.000 0.443 141 c N 2.343 120.986 118.600 0.073 0.000 2.634 141 c HA 0.062 4.634 4.570 0.003 0.000 0.418 141 c C 0.501 174.613 174.090 0.037 0.000 1.373 141 c CA 0.029 56.389 56.329 0.051 0.000 1.756 141 c CB -0.358 42.174 42.510 0.037 0.000 2.589 141 c HN 0.313 nan 8.230 nan 0.000 0.602 142 K N 3.085 123.503 120.400 0.029 0.000 2.537 142 K HA 0.180 4.502 4.320 0.003 0.000 0.206 142 K C 0.678 177.284 176.600 0.009 0.000 1.041 142 K CA 0.013 56.313 56.287 0.022 0.000 1.090 142 K CB 0.444 32.960 32.500 0.027 0.000 0.833 142 K HN 0.869 nan 8.250 nan 0.000 0.493 143 T N -3.606 110.949 114.554 0.001 0.000 2.918 143 T HA 0.377 4.729 4.350 0.003 0.000 0.283 143 T C 1.473 176.169 174.700 -0.008 0.000 1.001 143 T CA -0.414 61.681 62.100 -0.008 0.000 1.041 143 T CB 1.761 70.616 68.868 -0.022 0.000 1.028 143 T HN 0.124 nan 8.240 nan 0.000 0.511 144 G N 0.792 109.587 108.800 -0.009 0.000 2.402 144 G HA2 -0.178 3.784 3.960 0.003 0.000 0.216 144 G HA3 -0.178 3.784 3.960 0.003 0.000 0.216 144 G C 1.774 176.667 174.900 -0.013 0.000 1.162 144 G CA 0.916 46.011 45.100 -0.009 0.000 0.777 144 G HN 0.993 nan 8.290 nan 0.000 0.539 145 S N -0.572 115.118 115.700 -0.017 0.000 2.461 145 S HA 0.315 4.787 4.470 0.003 0.000 0.228 145 S C 2.050 176.636 174.600 -0.024 0.000 1.005 145 S CA 1.128 59.315 58.200 -0.021 0.000 0.942 145 S CB -0.121 63.065 63.200 -0.024 0.000 0.776 145 S HN 1.595 nan 8.310 nan 0.000 0.514 146 G N 0.701 109.488 108.800 -0.022 0.000 2.217 146 G HA2 -0.188 3.773 3.960 0.003 0.000 0.246 146 G HA3 -0.188 3.773 3.960 0.003 0.000 0.246 146 G C -0.277 174.606 174.900 -0.028 0.000 0.990 146 G CA 0.274 45.362 45.100 -0.019 0.000 0.627 146 G HN 0.574 nan 8.290 nan 0.000 0.522 147 D N -0.115 120.262 120.400 -0.039 0.000 2.487 147 D HA 0.596 5.238 4.640 0.003 0.000 0.262 147 D C 0.959 177.215 176.300 -0.074 0.000 1.130 147 D CA -0.614 53.353 54.000 -0.056 0.000 1.038 147 D CB 0.724 41.490 40.800 -0.056 0.000 1.142 147 D HN 0.248 nan 8.370 nan 0.000 0.575 148 I N 1.082 121.588 120.570 -0.108 0.000 2.452 148 I HA 0.038 4.210 4.170 0.003 0.000 0.287 148 I C 1.278 177.299 176.117 -0.160 0.000 1.079 148 I CA 0.392 61.575 61.300 -0.196 0.000 1.387 148 I CB 0.443 38.242 38.000 -0.334 0.000 1.404 148 I HN 0.296 nan 8.210 nan 0.000 0.522 149 E N 3.914 124.025 120.200 -0.149 0.000 2.391 149 E HA 0.122 4.474 4.350 0.003 0.000 0.206 149 E C 0.183 176.756 176.600 -0.045 0.000 0.851 149 E CA -0.019 56.345 56.400 -0.059 0.000 1.059 149 E CB 0.515 30.196 29.700 -0.032 0.000 1.065 149 E HN 0.604 nan 8.360 nan 0.000 0.512 150 N N 0.015 118.640 118.700 -0.124 0.000 2.483 150 N HA 0.174 4.916 4.740 0.003 0.000 0.267 150 N C -0.673 174.749 175.510 -0.147 0.000 0.998 150 N CA -0.222 52.792 53.050 -0.059 0.000 0.918 150 N CB 0.691 39.159 38.487 -0.031 0.000 1.215 150 N HN -0.042 nan 8.380 nan 0.000 0.500 151 Y N 1.306 121.604 120.300 -0.003 0.000 2.529 151 Y HA 0.129 4.681 4.550 0.004 0.000 0.290 151 Y C 1.414 177.304 175.900 -0.017 0.000 1.177 151 Y CA 0.097 58.189 58.100 -0.012 0.000 1.305 151 Y CB 0.238 38.689 38.460 -0.014 0.000 1.047 151 Y HN 0.586 nan 8.280 nan 0.000 0.522 152 N N 0.182 118.937 118.700 0.093 0.000 2.383 152 N HA -0.057 4.684 4.740 0.003 0.000 0.192 152 N C -0.640 174.885 175.510 0.025 0.000 1.141 152 N CA 0.553 53.637 53.050 0.057 0.000 0.851 152 N CB 0.080 38.597 38.487 0.049 0.000 0.976 152 N HN 0.214 nan 8.380 nan 0.000 0.465 153 D N -0.337 120.062 120.400 -0.002 0.000 2.454 153 D HA 0.383 5.025 4.640 0.003 0.000 0.247 153 D C 0.746 177.021 176.300 -0.042 0.000 1.129 153 D CA -0.548 53.444 54.000 -0.012 0.000 0.877 153 D CB 1.233 42.020 40.800 -0.021 0.000 1.082 153 D HN -0.000 nan 8.370 nan 0.000 0.537 154 A N 2.851 125.658 122.820 -0.022 0.000 1.908 154 A HA -0.178 4.144 4.320 0.003 0.000 0.218 154 A C 1.952 179.444 177.584 -0.153 0.000 1.181 154 A CA 2.091 54.075 52.037 -0.089 0.000 0.627 154 A CB -0.692 18.290 19.000 -0.030 0.000 0.818 154 A HN 0.606 nan 8.150 nan 0.000 0.445 155 T N 0.403 114.975 114.554 0.030 0.000 2.684 155 T HA -0.234 4.118 4.350 0.003 0.000 0.267 155 T C 2.087 176.807 174.700 0.034 0.000 1.036 155 T CA 1.901 64.092 62.100 0.153 0.000 1.148 155 T CB -0.408 68.604 68.868 0.240 0.000 0.863 155 T HN 0.869 nan 8.240 nan 0.000 0.436 156 Q N 1.118 120.906 119.800 -0.020 0.000 2.119 156 Q HA -0.023 4.319 4.340 0.003 0.000 0.201 156 Q C 2.132 178.064 176.000 -0.113 0.000 0.972 156 Q CA 1.159 56.929 55.803 -0.054 0.000 0.847 156 Q CB -0.771 27.921 28.738 -0.075 0.000 0.903 156 Q HN 0.315 nan 8.270 nan 0.000 0.433 157 V N 0.711 120.519 119.914 -0.177 0.000 2.568 157 V HA -0.244 3.877 4.120 0.003 0.000 0.253 157 V C 2.093 178.139 176.094 -0.081 0.000 1.072 157 V CA 2.179 64.378 62.300 -0.168 0.000 1.084 157 V CB -0.469 31.232 31.823 -0.203 0.000 0.676 157 V HN 0.318 nan 8.190 nan 0.000 0.469 158 R N -0.579 119.785 120.500 -0.226 0.000 2.175 158 R HA 0.082 4.423 4.340 0.003 0.000 0.202 158 R C 1.575 177.840 176.300 -0.059 0.000 1.018 158 R CA 0.709 56.625 56.100 -0.307 0.000 1.029 158 R CB -0.097 29.580 30.300 -1.038 0.000 0.959 158 R HN 0.432 nan 8.270 nan 0.000 0.480 159 D N -1.236 119.186 120.400 0.036 0.000 2.389 159 D HA 0.115 4.756 4.640 0.003 0.000 0.206 159 D C -0.094 176.249 176.300 0.071 0.000 1.055 159 D CA 0.255 54.328 54.000 0.122 0.000 0.856 159 D CB 0.328 41.240 40.800 0.188 0.000 0.957 159 D HN 0.075 nan 8.370 nan 0.000 0.509 160 c N 0.988 119.601 118.600 0.022 0.000 2.349 160 c HA 0.465 5.037 4.570 0.003 0.000 0.361 160 c C 0.659 174.737 174.090 -0.021 0.000 1.189 160 c CA -1.023 55.304 56.329 -0.002 0.000 2.155 160 c CB 1.348 43.836 42.510 -0.038 0.000 2.336 160 c HN 0.093 nan 8.230 nan 0.000 0.540 161 R N 1.376 121.856 120.500 -0.033 0.000 2.370 161 R HA 0.240 4.582 4.340 0.003 0.000 0.309 161 R C -0.523 175.706 176.300 -0.119 0.000 1.059 161 R CA -0.415 55.647 56.100 -0.062 0.000 0.981 161 R CB 0.104 30.371 30.300 -0.055 0.000 0.972 161 R HN 0.506 nan 8.270 nan 0.000 0.437 162 L N 4.921 126.027 121.223 -0.195 0.000 2.433 162 L HA 0.009 4.351 4.340 0.003 0.000 0.284 162 L C 0.428 177.164 176.870 -0.223 0.000 1.120 162 L CA 0.789 55.465 54.840 -0.272 0.000 0.879 162 L CB -0.022 41.711 42.059 -0.544 0.000 1.232 162 L HN 0.943 nan 8.230 nan 0.000 0.454 163 T N 1.305 115.776 114.554 -0.139 0.000 4.096 163 T HA -0.167 4.185 4.350 0.003 0.000 0.343 163 T C 1.106 175.722 174.700 -0.140 0.000 0.756 163 T CA 1.111 63.133 62.100 -0.130 0.000 1.914 163 T CB -2.436 66.338 68.868 -0.158 0.000 1.873 163 T HN 2.419 nan 8.240 nan 0.000 0.850 164 G N -1.088 107.641 108.800 -0.117 0.000 2.176 164 G HA2 -0.180 3.782 3.960 0.003 0.000 0.253 164 G HA3 -0.180 3.782 3.960 0.003 0.000 0.253 164 G C -0.011 174.829 174.900 -0.100 0.000 0.979 164 G CA -0.033 45.009 45.100 -0.097 0.000 0.641 164 G HN 1.047 nan 8.290 nan 0.000 0.530 165 L N 1.529 122.661 121.223 -0.151 0.000 2.418 165 L HA 0.380 4.722 4.340 0.003 0.000 0.274 165 L C 1.367 178.208 176.870 -0.049 0.000 1.135 165 L CA -0.287 54.463 54.840 -0.151 0.000 0.870 165 L CB 0.567 42.374 42.059 -0.421 0.000 1.154 165 L HN 0.224 nan 8.230 nan 0.000 0.462 166 L N 3.736 124.963 121.223 0.008 0.000 2.660 166 L HA -0.096 4.246 4.340 0.003 0.000 0.272 166 L C 0.309 177.308 176.870 0.214 0.000 1.194 166 L CA 0.251 55.111 54.840 0.034 0.000 0.945 166 L CB -0.142 41.847 42.059 -0.116 0.000 1.212 166 L HN 0.572 nan 8.230 nan 0.000 0.490 167 D N 3.825 124.361 120.400 0.227 0.000 2.280 167 D HA 0.362 5.004 4.640 0.003 0.000 0.243 167 D C -0.265 176.186 176.300 0.251 0.000 1.129 167 D CA -0.283 53.847 54.000 0.217 0.000 0.848 167 D CB 0.884 41.764 40.800 0.132 0.000 1.107 167 D HN 0.245 nan 8.370 nan 0.000 0.471 168 L N 2.277 123.541 121.223 0.067 0.000 2.417 168 L HA 0.392 4.734 4.340 0.003 0.000 0.268 168 L C 0.574 177.390 176.870 -0.091 0.000 1.158 168 L CA -0.795 53.918 54.840 -0.210 0.000 0.819 168 L CB 1.052 42.915 42.059 -0.325 0.000 1.112 168 L HN 0.472 nan 8.230 nan 0.000 0.458 169 A N 4.505 127.242 122.820 -0.138 0.000 2.922 169 A HA 0.317 4.639 4.320 0.003 0.000 0.298 169 A C 0.995 178.576 177.584 -0.005 0.000 1.588 169 A CA -0.375 51.654 52.037 -0.012 0.000 1.288 169 A CB -0.464 18.544 19.000 0.014 0.000 1.130 169 A HN 0.826 nan 8.150 nan 0.000 0.557 170 L N 1.062 122.304 121.223 0.031 0.000 2.549 170 L HA -0.104 4.238 4.340 0.003 0.000 0.229 170 L C 2.487 179.387 176.870 0.050 0.000 1.158 170 L CA 1.087 55.949 54.840 0.038 0.000 0.842 170 L CB -0.196 41.906 42.059 0.071 0.000 0.952 170 L HN 0.881 nan 8.230 nan 0.000 0.452 171 E N 1.146 121.379 120.200 0.054 0.000 2.442 171 E HA -0.068 4.283 4.350 0.003 0.000 0.195 171 E C 0.276 176.889 176.600 0.022 0.000 1.030 171 E CA 0.100 56.517 56.400 0.028 0.000 0.869 171 E CB 0.183 29.886 29.700 0.005 0.000 0.857 171 E HN 0.370 nan 8.360 nan 0.000 0.505 172 K N 1.754 122.176 120.400 0.037 0.000 2.297 172 K HA 0.029 4.350 4.320 0.003 0.000 0.286 172 K C 0.138 176.776 176.600 0.064 0.000 1.053 172 K CA 0.095 56.417 56.287 0.058 0.000 0.940 172 K CB 1.152 33.707 32.500 0.091 0.000 1.019 172 K HN -0.063 nan 8.250 nan 0.000 0.475 173 D N 2.170 122.605 120.400 0.060 0.000 2.182 173 D HA -0.250 4.392 4.640 0.003 0.000 0.201 173 D C 1.446 177.787 176.300 0.068 0.000 0.986 173 D CA 1.436 55.464 54.000 0.047 0.000 0.847 173 D CB 0.073 40.899 40.800 0.042 0.000 0.942 173 D HN 0.629 nan 8.370 nan 0.000 0.467 174 Y N 0.252 120.565 120.300 0.022 0.000 2.114 174 Y HA -0.174 4.379 4.550 0.004 0.000 0.284 174 Y C 2.102 178.052 175.900 0.083 0.000 1.143 174 Y CA 1.478 59.607 58.100 0.047 0.000 1.135 174 Y CB -0.529 37.967 38.460 0.059 0.000 0.980 174 Y HN -0.080 nan 8.280 nan 0.000 0.499 175 V N 1.019 120.964 119.914 0.051 0.000 2.343 175 V HA -0.302 3.820 4.120 0.003 0.000 0.247 175 V C 2.372 178.433 176.094 -0.054 0.000 1.051 175 V CA 2.302 64.614 62.300 0.020 0.000 1.036 175 V CB -0.634 31.201 31.823 0.019 0.000 0.654 175 V HN 0.353 nan 8.190 nan 0.000 0.451 176 R N -0.085 120.387 120.500 -0.047 0.000 2.105 176 R HA -0.132 4.210 4.340 0.003 0.000 0.239 176 R C 2.552 178.787 176.300 -0.109 0.000 1.135 176 R CA 1.682 57.744 56.100 -0.063 0.000 0.967 176 R CB -0.467 29.811 30.300 -0.036 0.000 0.861 176 R HN 0.433 nan 8.270 nan 0.000 0.442 177 S N 0.444 116.062 115.700 -0.136 0.000 2.371 177 S HA -0.043 4.429 4.470 0.003 0.000 0.224 177 S C 1.663 176.132 174.600 -0.218 0.000 1.029 177 S CA 0.905 59.010 58.200 -0.158 0.000 0.978 177 S CB 0.059 63.175 63.200 -0.140 0.000 0.833 177 S HN 0.145 nan 8.310 nan 0.000 0.466 178 K N 1.444 121.657 120.400 -0.311 0.000 2.097 178 K HA 0.101 4.423 4.320 0.003 0.000 0.206 178 K C 1.837 178.263 176.600 -0.290 0.000 1.049 178 K CA 0.938 57.042 56.287 -0.305 0.000 0.933 178 K CB -0.647 31.635 32.500 -0.364 0.000 0.717 178 K HN 0.404 nan 8.250 nan 0.000 0.442 179 I N 0.604 121.025 120.570 -0.249 0.000 2.286 179 I HA -0.208 3.964 4.170 0.003 0.000 0.245 179 I C 2.260 178.214 176.117 -0.272 0.000 1.104 179 I CA 1.005 62.115 61.300 -0.316 0.000 1.397 179 I CB -0.282 37.608 38.000 -0.184 0.000 1.072 179 I HN 0.012 nan 8.210 nan 0.000 0.417 180 A N 0.244 122.929 122.820 -0.224 0.000 1.972 180 A HA -0.255 4.067 4.320 0.003 0.000 0.219 180 A C 2.278 179.727 177.584 -0.225 0.000 1.169 180 A CA 1.824 53.725 52.037 -0.227 0.000 0.635 180 A CB -0.601 18.297 19.000 -0.170 0.000 0.810 180 A HN 0.526 nan 8.150 nan 0.000 0.446 181 E N -1.434 118.654 120.200 -0.186 0.000 2.110 181 E HA -0.247 4.105 4.350 0.003 0.000 0.193 181 E C 1.812 178.360 176.600 -0.088 0.000 0.988 181 E CA 1.525 57.843 56.400 -0.137 0.000 0.804 181 E CB -0.358 29.272 29.700 -0.116 0.000 0.745 181 E HN 0.724 nan 8.360 nan 0.000 0.458 182 Y N 0.789 120.918 120.300 -0.286 0.000 2.184 182 Y HA -0.084 4.468 4.550 0.003 0.000 0.290 182 Y C 1.986 177.779 175.900 -0.179 0.000 1.129 182 Y CA 1.784 59.733 58.100 -0.252 0.000 1.144 182 Y CB -0.268 37.838 38.460 -0.590 0.000 0.995 182 Y HN 0.009 nan 8.280 nan 0.000 0.513 183 M N 0.171 119.453 119.600 -0.531 0.000 2.229 183 M HA -0.186 4.296 4.480 0.003 0.000 0.264 183 M C 1.660 177.794 176.300 -0.276 0.000 1.063 183 M CA 1.329 56.259 55.300 -0.616 0.000 1.114 183 M CB -0.327 31.810 32.600 -0.771 0.000 1.387 183 M HN 0.240 nan 8.290 nan 0.000 0.420 184 N N -0.414 118.125 118.700 -0.269 0.000 2.270 184 N HA -0.157 4.585 4.740 0.003 0.000 0.181 184 N C 1.565 177.014 175.510 -0.102 0.000 1.016 184 N CA 1.053 53.919 53.050 -0.306 0.000 0.870 184 N CB -0.492 37.642 38.487 -0.588 0.000 0.979 184 N HN 0.565 nan 8.380 nan 0.000 0.431 185 H N 0.566 119.544 119.070 -0.153 0.000 2.357 185 H HA 0.032 4.590 4.556 0.003 0.000 0.301 185 H C 1.940 177.255 175.328 -0.022 0.000 1.082 185 H CA 0.817 56.832 56.048 -0.055 0.000 1.342 185 H CB 0.187 29.932 29.762 -0.028 0.000 1.389 185 H HN 0.092 nan 8.280 nan 0.000 0.511 186 L N 0.333 121.468 121.223 -0.147 0.000 2.093 186 L HA -0.151 4.191 4.340 0.003 0.000 0.208 186 L C 2.613 179.466 176.870 -0.029 0.000 1.085 186 L CA 0.714 55.470 54.840 -0.140 0.000 0.755 186 L CB -0.209 41.772 42.059 -0.130 0.000 0.904 186 L HN 0.327 nan 8.230 nan 0.000 0.435 187 I N -0.065 120.522 120.570 0.028 0.000 2.226 187 I HA -0.290 3.882 4.170 0.003 0.000 0.245 187 I C 2.052 178.217 176.117 0.082 0.000 1.100 187 I CA 1.224 62.542 61.300 0.029 0.000 1.374 187 I CB -0.321 37.713 38.000 0.057 0.000 1.057 187 I HN 0.258 nan 8.210 nan 0.000 0.413 188 D N 0.838 121.310 120.400 0.121 0.000 2.178 188 D HA -0.125 4.517 4.640 0.003 0.000 0.201 188 D C 2.211 178.616 176.300 0.176 0.000 0.980 188 D CA 1.230 55.336 54.000 0.177 0.000 0.842 188 D CB -0.159 40.768 40.800 0.210 0.000 0.948 188 D HN 0.345 nan 8.370 nan 0.000 0.472 189 I N -0.371 120.272 120.570 0.122 0.000 2.361 189 I HA -0.116 4.055 4.170 0.003 0.000 0.251 189 I C 1.639 177.841 176.117 0.143 0.000 1.133 189 I CA 1.334 62.700 61.300 0.111 0.000 1.413 189 I CB 0.043 38.063 38.000 0.034 0.000 1.073 189 I HN 0.175 nan 8.210 nan 0.000 0.424 190 G N 0.493 109.361 108.800 0.114 0.000 2.321 190 G HA2 -0.141 3.821 3.960 0.003 0.000 0.174 190 G HA3 -0.141 3.821 3.960 0.003 0.000 0.174 190 G C 0.273 175.133 174.900 -0.067 0.000 1.008 190 G CA -0.062 45.113 45.100 0.125 0.000 0.739 190 G HN 0.203 nan 8.290 nan 0.000 0.502 191 V N -0.699 119.107 119.914 -0.180 0.000 2.843 191 V HA 0.737 4.859 4.120 0.003 0.000 0.305 191 V C 1.238 177.064 176.094 -0.447 0.000 1.065 191 V CA 0.887 62.969 62.300 -0.363 0.000 1.116 191 V CB 1.495 33.044 31.823 -0.457 0.000 0.968 191 V HN 1.303 nan 8.190 nan 0.000 0.487 192 A N 2.844 125.325 122.820 -0.565 0.000 2.267 192 A HA 0.769 5.091 4.320 0.003 0.000 0.213 192 A C 1.118 178.504 177.584 -0.330 0.000 1.192 192 A CA 0.607 52.300 52.037 -0.573 0.000 0.851 192 A CB -0.489 18.240 19.000 -0.451 0.000 0.881 192 A HN 2.017 nan 8.150 nan 0.000 0.494 193 G N -1.893 106.662 108.800 -0.409 0.000 2.349 193 G HA2 0.493 4.455 3.960 0.003 0.000 0.294 193 G HA3 0.493 4.455 3.960 0.003 0.000 0.294 193 G C -1.610 172.986 174.900 -0.507 0.000 1.380 193 G CA -0.688 44.340 45.100 -0.120 0.000 0.811 193 G HN 0.154 nan 8.290 nan 0.000 0.519 194 F N -0.456 119.478 119.950 -0.027 0.000 2.601 194 F HA 0.672 5.201 4.527 0.003 0.000 0.309 194 F C 0.263 175.701 175.800 -0.604 0.000 1.089 194 F CA -0.873 57.003 58.000 -0.206 0.000 0.940 194 F CB 2.621 41.501 39.000 -0.201 0.000 1.273 194 F HN 0.469 nan 8.300 nan 0.000 0.450 195 R N 3.402 123.610 120.500 -0.487 0.000 2.198 195 R HA 0.505 4.846 4.340 0.003 0.000 0.339 195 R C -1.469 174.647 176.300 -0.308 0.000 1.020 195 R CA -0.401 55.169 56.100 -0.883 0.000 0.864 195 R CB 0.446 30.329 30.300 -0.694 0.000 1.105 195 R HN 0.788 nan 8.270 nan 0.000 0.463 196 L N 4.862 125.932 121.223 -0.255 0.000 2.334 196 L HA 0.135 4.477 4.340 0.003 0.000 0.286 196 L C 0.148 177.010 176.870 -0.013 0.000 1.108 196 L CA -0.400 54.385 54.840 -0.091 0.000 0.875 196 L CB 0.517 42.533 42.059 -0.071 0.000 1.246 196 L HN 0.664 nan 8.230 nan 0.000 0.439 197 D N 3.539 123.973 120.400 0.056 0.000 2.443 197 D HA 0.240 4.881 4.640 0.003 0.000 0.239 197 D C 0.899 177.289 176.300 0.150 0.000 1.136 197 D CA 0.561 54.650 54.000 0.148 0.000 0.879 197 D CB 0.908 41.866 40.800 0.263 0.000 1.195 197 D HN 0.705 nan 8.370 nan 0.000 0.443 198 A N 2.864 125.795 122.820 0.184 0.000 2.640 198 A HA -0.238 4.084 4.320 0.003 0.000 0.300 198 A C 1.773 179.457 177.584 0.166 0.000 1.499 198 A CA 1.156 53.345 52.037 0.254 0.000 0.759 198 A CB -2.008 17.206 19.000 0.355 0.000 1.048 198 A HN 0.455 nan 8.150 nan 0.000 0.450 199 S N -0.491 115.226 115.700 0.028 0.000 2.423 199 S HA -0.130 4.341 4.470 0.003 0.000 0.231 199 S C 1.827 176.340 174.600 -0.146 0.000 1.014 199 S CA 1.349 59.513 58.200 -0.059 0.000 0.965 199 S CB -0.121 62.961 63.200 -0.197 0.000 0.785 199 S HN 0.845 nan 8.310 nan 0.000 0.495 200 K N 0.705 120.954 120.400 -0.251 0.000 2.360 200 K HA -0.129 4.193 4.320 0.003 0.000 0.201 200 K C 0.909 177.299 176.600 -0.349 0.000 1.046 200 K CA 1.067 57.163 56.287 -0.318 0.000 0.945 200 K CB -0.107 32.159 32.500 -0.390 0.000 0.750 200 K HN 0.477 nan 8.250 nan 0.000 0.464 201 H N -0.524 118.536 119.070 -0.016 0.000 2.526 201 H HA 0.189 4.747 4.556 0.003 0.000 0.274 201 H C 0.075 175.354 175.328 -0.083 0.000 0.999 201 H CA 0.246 56.265 56.048 -0.049 0.000 1.157 201 H CB 0.167 29.938 29.762 0.014 0.000 1.407 201 H HN 0.164 nan 8.280 nan 0.000 0.568 202 M N -0.299 119.317 119.600 0.027 0.000 2.535 202 M HA 0.208 4.690 4.480 0.003 0.000 0.314 202 M C -0.974 175.340 176.300 0.024 0.000 1.153 202 M CA -0.863 54.461 55.300 0.039 0.000 0.924 202 M CB 2.287 34.969 32.600 0.136 0.000 1.710 202 M HN -0.024 nan 8.290 nan 0.000 0.451 203 W N 2.195 123.548 121.300 0.087 0.000 2.216 203 W HA 0.225 4.887 4.660 0.003 0.000 0.326 203 W C -1.716 174.779 176.519 -0.041 0.000 1.319 203 W CA -0.999 56.352 57.345 0.011 0.000 1.213 203 W CB -0.171 29.284 29.460 -0.008 0.000 1.171 203 W HN 0.487 nan 8.180 nan 0.000 0.557 204 P HA -0.204 nan 4.420 nan 0.000 0.217 204 P C 1.685 178.992 177.300 0.012 0.000 1.148 204 P CA 2.337 65.337 63.100 -0.167 0.000 0.828 204 P CB 0.099 31.539 31.700 -0.434 0.000 0.783 205 G N -0.546 108.292 108.800 0.063 0.000 2.408 205 G HA2 -0.210 3.752 3.960 0.003 0.000 0.217 205 G HA3 -0.210 3.752 3.960 0.003 0.000 0.217 205 G C 1.269 176.201 174.900 0.054 0.000 1.150 205 G CA 0.642 45.764 45.100 0.037 0.000 0.776 205 G HN 0.168 nan 8.290 nan 0.000 0.542 206 D N 0.616 121.086 120.400 0.116 0.000 2.144 206 D HA -0.041 4.601 4.640 0.003 0.000 0.200 206 D C 2.549 178.890 176.300 0.068 0.000 0.978 206 D CA 0.384 54.444 54.000 0.101 0.000 0.833 206 D CB -0.094 40.811 40.800 0.175 0.000 0.961 206 D HN 0.355 nan 8.370 nan 0.000 0.470 207 I N 0.858 121.480 120.570 0.087 0.000 2.179 207 I HA -0.227 3.945 4.170 0.003 0.000 0.242 207 I C 2.486 178.617 176.117 0.024 0.000 1.088 207 I CA 0.932 62.267 61.300 0.059 0.000 1.357 207 I CB -0.187 37.879 38.000 0.111 0.000 1.051 207 I HN -0.065 nan 8.210 nan 0.000 0.409 208 K N 1.687 122.105 120.400 0.031 0.000 2.063 208 K HA -0.215 4.107 4.320 0.003 0.000 0.208 208 K C 2.129 178.727 176.600 -0.003 0.000 1.048 208 K CA 1.838 58.133 56.287 0.013 0.000 0.928 208 K CB -0.172 32.339 32.500 0.017 0.000 0.713 208 K HN 0.316 nan 8.250 nan 0.000 0.442 209 A N 1.207 124.027 122.820 0.000 0.000 1.972 209 A HA -0.116 4.206 4.320 0.003 0.000 0.219 209 A C 2.183 179.752 177.584 -0.025 0.000 1.169 209 A CA 1.302 53.333 52.037 -0.009 0.000 0.635 209 A CB -0.383 18.615 19.000 -0.004 0.000 0.810 209 A HN 0.356 nan 8.150 nan 0.000 0.446 210 I N -0.567 119.983 120.570 -0.034 0.000 2.333 210 I HA -0.167 4.005 4.170 0.003 0.000 0.246 210 I C 2.089 178.154 176.117 -0.086 0.000 1.106 210 I CA 0.792 62.051 61.300 -0.069 0.000 1.411 210 I CB -0.230 37.719 38.000 -0.085 0.000 1.082 210 I HN 0.257 nan 8.210 nan 0.000 0.420 211 L N 0.260 121.440 121.223 -0.072 0.000 2.265 211 L HA -0.196 4.146 4.340 0.003 0.000 0.215 211 L C 1.765 178.606 176.870 -0.048 0.000 1.117 211 L CA 0.853 55.649 54.840 -0.073 0.000 0.782 211 L CB -0.686 41.340 42.059 -0.055 0.000 0.914 211 L HN 0.242 nan 8.230 nan 0.000 0.441 212 D N 0.694 121.073 120.400 -0.034 0.000 2.219 212 D HA -0.119 4.523 4.640 0.003 0.000 0.205 212 D C 1.650 177.942 176.300 -0.013 0.000 0.970 212 D CA 1.099 55.089 54.000 -0.018 0.000 0.851 212 D CB 0.074 40.866 40.800 -0.012 0.000 0.943 212 D HN 0.366 nan 8.370 nan 0.000 0.488 213 K N -0.203 120.178 120.400 -0.031 0.000 2.387 213 K HA 0.115 4.437 4.320 0.003 0.000 0.198 213 K C -0.085 176.497 176.600 -0.029 0.000 1.022 213 K CA -0.381 55.893 56.287 -0.023 0.000 1.128 213 K CB 0.848 33.320 32.500 -0.046 0.000 0.853 213 K HN -0.047 nan 8.250 nan 0.000 0.523 214 L N 1.450 122.651 121.223 -0.037 0.000 2.375 214 L HA 0.208 4.549 4.340 0.003 0.000 0.271 214 L C 0.569 177.485 176.870 0.077 0.000 1.107 214 L CA -0.419 54.389 54.840 -0.054 0.000 0.806 214 L CB 0.528 42.544 42.059 -0.071 0.000 1.146 214 L HN 0.156 nan 8.230 nan 0.000 0.447 215 H N 0.974 120.038 119.070 -0.010 0.000 2.598 215 H HA 0.195 4.753 4.556 0.003 0.000 0.371 215 H C -0.157 175.170 175.328 -0.001 0.000 1.468 215 H CA -0.628 55.420 56.048 -0.000 0.000 1.454 215 H CB 0.671 30.440 29.762 0.012 0.000 1.579 215 H HN 0.577 nan 8.280 nan 0.000 0.611 216 N N -0.124 118.663 118.700 0.144 0.000 2.493 216 N HA 0.163 4.905 4.740 0.003 0.000 0.275 216 N C -0.484 175.061 175.510 0.058 0.000 1.186 216 N CA -0.655 52.434 53.050 0.065 0.000 0.978 216 N CB 0.912 39.424 38.487 0.042 0.000 1.184 216 N HN 0.204 nan 8.380 nan 0.000 0.487 217 L N 1.260 122.470 121.223 -0.022 0.000 2.506 217 L HA -0.030 4.312 4.340 0.003 0.000 0.281 217 L C 1.073 178.036 176.870 0.155 0.000 1.228 217 L CA 0.005 54.794 54.840 -0.084 0.000 0.850 217 L CB 0.040 41.792 42.059 -0.511 0.000 1.110 217 L HN 0.638 nan 8.230 nan 0.000 0.496 218 N N 1.360 120.233 118.700 0.288 0.000 2.301 218 N HA -0.103 4.638 4.740 0.003 0.000 0.267 218 N C 0.962 176.673 175.510 0.335 0.000 1.304 218 N CA 0.345 53.594 53.050 0.332 0.000 0.851 218 N CB 0.853 39.612 38.487 0.453 0.000 1.070 218 N HN 0.668 nan 8.380 nan 0.000 0.483 219 S N 2.856 118.643 115.700 0.145 0.000 2.547 219 S HA -0.023 4.449 4.470 0.003 0.000 0.235 219 S C 1.196 175.776 174.600 -0.034 0.000 0.980 219 S CA 0.193 58.440 58.200 0.078 0.000 0.941 219 S CB 0.060 63.275 63.200 0.025 0.000 0.763 219 S HN 0.575 nan 8.310 nan 0.000 0.532 220 N N 0.210 118.819 118.700 -0.152 0.000 2.409 220 N HA 0.034 4.776 4.740 0.003 0.000 0.179 220 N C 0.611 175.792 175.510 -0.548 0.000 1.032 220 N CA 0.936 53.715 53.050 -0.451 0.000 0.898 220 N CB -0.040 37.950 38.487 -0.828 0.000 0.971 220 N HN 0.620 nan 8.380 nan 0.000 0.441 221 W N -0.614 120.574 121.300 -0.186 0.000 2.835 221 W HA 0.289 4.951 4.660 0.003 0.000 0.278 221 W C -0.240 175.876 176.519 -0.672 0.000 1.075 221 W CA -0.186 56.858 57.345 -0.501 0.000 1.439 221 W CB 0.142 29.117 29.460 -0.808 0.000 0.927 221 W HN -0.186 nan 8.180 nan 0.000 0.604 222 F N 1.037 121.093 119.950 0.176 0.000 2.522 222 F HA 0.487 5.016 4.527 0.003 0.000 0.324 222 F C -1.996 173.834 175.800 0.051 0.000 1.077 222 F CA -2.823 55.236 58.000 0.098 0.000 0.944 222 F CB 0.059 39.111 39.000 0.086 0.000 1.175 222 F HN -0.454 nan 8.300 nan 0.000 0.468 223 P HA 0.159 nan 4.420 nan 0.000 0.269 223 P C -0.736 176.631 177.300 0.112 0.000 1.209 223 P CA -0.346 62.825 63.100 0.117 0.000 0.776 223 P CB 0.431 32.186 31.700 0.092 0.000 0.876 224 A N 2.451 125.312 122.820 0.069 0.000 2.531 224 A HA 0.403 4.725 4.320 0.003 0.000 0.236 224 A C 1.520 179.133 177.584 0.048 0.000 1.062 224 A CA 0.737 52.806 52.037 0.053 0.000 0.760 224 A CB -1.350 17.668 19.000 0.029 0.000 0.995 224 A HN 0.914 nan 8.150 nan 0.000 0.501 225 G N 1.321 110.145 108.800 0.040 0.000 2.159 225 G HA2 -0.205 3.757 3.960 0.003 0.000 0.256 225 G HA3 -0.205 3.757 3.960 0.003 0.000 0.256 225 G C 0.464 175.383 174.900 0.031 0.000 0.977 225 G CA 0.407 45.526 45.100 0.031 0.000 0.652 225 G HN 1.173 nan 8.290 nan 0.000 0.531 226 S N 1.445 117.170 115.700 0.041 0.000 2.531 226 S HA 0.455 4.927 4.470 0.003 0.000 0.279 226 S C 0.520 175.107 174.600 -0.022 0.000 1.305 226 S CA -0.070 58.142 58.200 0.021 0.000 1.058 226 S CB 0.849 64.078 63.200 0.047 0.000 0.899 226 S HN 0.373 nan 8.310 nan 0.000 0.493 227 K N 4.036 124.421 120.400 -0.026 0.000 2.138 227 K HA 0.411 4.733 4.320 0.003 0.000 0.263 227 K C -2.665 173.908 176.600 -0.044 0.000 0.965 227 K CA -2.413 53.856 56.287 -0.029 0.000 0.868 227 K CB 0.844 33.332 32.500 -0.020 0.000 1.083 227 K HN 0.336 nan 8.250 nan 0.000 0.443 228 P HA -0.018 nan 4.420 nan 0.000 0.268 228 P C -0.354 177.011 177.300 0.108 0.000 1.205 228 P CA -0.282 62.815 63.100 -0.005 0.000 0.771 228 P CB 0.279 32.023 31.700 0.074 0.000 0.858 229 F N 4.678 124.621 119.950 -0.012 0.000 2.538 229 F HA 0.212 4.741 4.527 0.003 0.000 0.371 229 F C -0.210 175.659 175.800 0.115 0.000 1.087 229 F CA -0.585 57.437 58.000 0.036 0.000 1.250 229 F CB -0.098 38.952 39.000 0.083 0.000 1.110 229 F HN 0.114 nan 8.300 nan 0.000 0.570 230 I N 8.712 129.103 120.570 -0.299 0.000 2.447 230 I HA 0.188 4.360 4.170 0.003 0.000 0.287 230 I C -1.247 174.631 176.117 -0.398 0.000 1.023 230 I CA -0.764 60.349 61.300 -0.312 0.000 1.083 230 I CB 1.173 39.098 38.000 -0.124 0.000 1.245 230 I HN 0.552 nan 8.210 nan 0.000 0.434 231 Y N 3.389 123.362 120.300 -0.545 0.000 2.338 231 Y HA 0.711 5.263 4.550 0.003 0.000 0.333 231 Y C -0.630 175.187 175.900 -0.138 0.000 0.968 231 Y CA -1.275 56.616 58.100 -0.349 0.000 1.123 231 Y CB 0.863 39.069 38.460 -0.422 0.000 1.165 231 Y HN 0.494 nan 8.280 nan 0.000 0.452 232 Q N 2.434 122.256 119.800 0.036 0.000 2.257 232 Q HA 0.234 4.576 4.340 0.003 0.000 0.255 232 Q C -0.615 175.406 176.000 0.034 0.000 0.920 232 Q CA -0.770 55.026 55.803 -0.012 0.000 0.927 232 Q CB 2.064 30.791 28.738 -0.019 0.000 1.229 232 Q HN 0.704 nan 8.270 nan 0.000 0.433 233 E N 2.884 123.104 120.200 0.034 0.000 1.932 233 E HA 0.155 4.507 4.350 0.003 0.000 0.275 233 E C -1.307 175.333 176.600 0.066 0.000 1.159 233 E CA -0.181 56.305 56.400 0.143 0.000 0.905 233 E CB 0.370 30.168 29.700 0.163 0.000 1.059 233 E HN 0.323 nan 8.360 nan 0.000 0.400 234 V N 6.937 126.908 119.914 0.095 0.000 2.407 234 V HA 0.290 4.412 4.120 0.003 0.000 0.291 234 V C 0.228 176.381 176.094 0.099 0.000 1.018 234 V CA -0.658 61.612 62.300 -0.049 0.000 0.842 234 V CB 1.512 33.197 31.823 -0.229 0.000 0.996 234 V HN 0.574 nan 8.190 nan 0.000 0.426 235 I N 4.179 124.702 120.570 -0.079 0.000 2.260 235 I HA 0.263 4.435 4.170 0.003 0.000 0.297 235 I C -0.322 175.751 176.117 -0.073 0.000 1.143 235 I CA 0.229 61.411 61.300 -0.198 0.000 1.271 235 I CB 0.446 38.160 38.000 -0.476 0.000 1.461 235 I HN 0.565 nan 8.210 nan 0.000 0.530 236 D N 6.988 127.417 120.400 0.048 0.000 2.453 236 D HA 0.326 4.968 4.640 0.003 0.000 0.238 236 D C 0.162 176.508 176.300 0.076 0.000 1.088 236 D CA -0.304 53.725 54.000 0.049 0.000 0.854 236 D CB 1.402 42.245 40.800 0.072 0.000 1.076 236 D HN 0.376 nan 8.370 nan 0.000 0.533 237 L N 2.611 123.862 121.223 0.046 0.000 2.766 237 L HA 0.469 4.811 4.340 0.003 0.000 0.242 237 L C 1.536 178.445 176.870 0.066 0.000 1.136 237 L CA 0.251 55.131 54.840 0.067 0.000 0.933 237 L CB 0.595 42.681 42.059 0.046 0.000 1.241 237 L HN 0.682 nan 8.230 nan 0.000 0.522 238 G N -0.616 108.215 108.800 0.051 0.000 4.083 238 G HA2 -0.152 3.809 3.960 0.003 0.000 0.179 238 G HA3 -0.152 3.809 3.960 0.003 0.000 0.179 238 G C 0.763 175.681 174.900 0.031 0.000 2.061 238 G CA -0.144 44.983 45.100 0.046 0.000 1.122 238 G HN 0.128 nan 8.290 nan 0.000 0.350 239 G N 1.296 110.111 108.800 0.024 0.000 4.294 239 G HA2 0.549 4.511 3.960 0.003 0.000 0.301 239 G HA3 0.549 4.511 3.960 0.003 0.000 0.301 239 G C -0.135 174.778 174.900 0.021 0.000 1.321 239 G CA 0.134 45.246 45.100 0.020 0.000 1.190 239 G HN 0.375 nan 8.290 nan 0.000 0.600 240 E N 0.291 120.504 120.200 0.023 0.000 2.227 240 E HA 0.262 4.614 4.350 0.003 0.000 0.268 240 E C -1.383 175.233 176.600 0.027 0.000 0.907 240 E CA -1.917 54.500 56.400 0.028 0.000 0.786 240 E CB 2.681 32.396 29.700 0.026 0.000 1.191 240 E HN -0.023 nan 8.360 nan 0.000 0.411 241 P HA -0.096 nan 4.420 nan 0.000 0.218 241 P C 0.383 177.698 177.300 0.024 0.000 1.148 241 P CA 1.148 64.264 63.100 0.026 0.000 0.822 241 P CB 0.288 32.004 31.700 0.026 0.000 0.784 242 I N 0.369 120.953 120.570 0.023 0.000 2.371 242 I HA 0.107 4.279 4.170 0.003 0.000 0.290 242 I C 0.644 176.791 176.117 0.050 0.000 1.028 242 I CA -0.252 61.070 61.300 0.036 0.000 1.345 242 I CB 0.606 38.620 38.000 0.024 0.000 1.407 242 I HN -0.203 nan 8.210 nan 0.000 0.501 243 K N 3.815 124.251 120.400 0.060 0.000 2.259 243 K HA 0.412 4.734 4.320 0.003 0.000 0.249 243 K C 0.654 177.297 176.600 0.071 0.000 0.942 243 K CA -0.685 55.625 56.287 0.037 0.000 0.816 243 K CB 1.845 34.337 32.500 -0.013 0.000 1.155 243 K HN 0.376 nan 8.250 nan 0.000 0.428 244 S N 0.556 116.278 115.700 0.036 0.000 2.370 244 S HA -0.188 4.284 4.470 0.003 0.000 0.226 244 S C 1.826 176.309 174.600 -0.195 0.000 1.033 244 S CA 2.037 60.268 58.200 0.052 0.000 1.011 244 S CB -0.284 62.990 63.200 0.123 0.000 0.852 244 S HN 0.801 nan 8.310 nan 0.000 0.457 245 S N 1.697 117.037 115.700 -0.600 0.000 2.440 245 S HA -0.147 4.325 4.470 0.003 0.000 0.238 245 S C 1.099 175.320 174.600 -0.633 0.000 1.010 245 S CA 1.179 58.550 58.200 -1.383 0.000 0.972 245 S CB -0.490 62.224 63.200 -0.808 0.000 0.774 245 S HN 0.357 nan 8.310 nan 0.000 0.501 246 D N 0.548 120.809 120.400 -0.232 0.000 2.351 246 D HA -0.021 4.621 4.640 0.003 0.000 0.216 246 D C 0.437 176.582 176.300 -0.258 0.000 0.968 246 D CA 0.910 54.792 54.000 -0.198 0.000 0.899 246 D CB -0.244 40.434 40.800 -0.204 0.000 0.907 246 D HN 0.646 nan 8.370 nan 0.000 0.514 247 Y N -1.312 118.966 120.300 -0.036 0.000 2.531 247 Y HA 0.157 4.709 4.550 0.003 0.000 0.249 247 Y C 1.316 177.395 175.900 0.298 0.000 1.168 247 Y CA -0.536 57.633 58.100 0.114 0.000 1.226 247 Y CB 0.033 38.563 38.460 0.117 0.000 1.177 247 Y HN -0.171 nan 8.280 nan 0.000 0.527 248 F N 0.017 120.104 119.950 0.228 0.000 2.269 248 F HA -0.063 4.466 4.527 0.003 0.000 0.301 248 F C 2.262 178.230 175.800 0.280 0.000 1.082 248 F CA 1.076 59.211 58.000 0.224 0.000 1.360 248 F CB -1.167 37.915 39.000 0.136 0.000 1.041 248 F HN 0.154 nan 8.300 nan 0.000 0.512 249 G N -0.516 108.514 108.800 0.383 0.000 2.484 249 G HA2 -0.204 3.757 3.960 0.003 0.000 0.218 249 G HA3 -0.204 3.757 3.960 0.003 0.000 0.218 249 G C 1.569 176.602 174.900 0.220 0.000 1.130 249 G CA 0.462 45.735 45.100 0.289 0.000 0.784 249 G HN 0.258 nan 8.290 nan 0.000 0.543 250 N N 0.434 119.258 118.700 0.206 0.000 2.409 250 N HA 0.224 4.966 4.740 0.003 0.000 0.174 250 N C 1.173 176.685 175.510 0.004 0.000 1.037 250 N CA 1.037 54.145 53.050 0.096 0.000 0.898 250 N CB 0.912 39.481 38.487 0.136 0.000 1.010 250 N HN 0.454 nan 8.380 nan 0.000 0.445 251 G N -0.333 108.553 108.800 0.144 0.000 2.368 251 G HA2 0.100 4.062 3.960 0.003 0.000 0.269 251 G HA3 0.100 4.062 3.960 0.003 0.000 0.269 251 G C -1.274 173.844 174.900 0.362 0.000 1.291 251 G CA -0.894 44.245 45.100 0.066 0.000 0.903 251 G HN -0.020 nan 8.290 nan 0.000 0.483 252 R N -0.870 119.792 120.500 0.270 0.000 2.637 252 R HA 0.593 4.935 4.340 0.003 0.000 0.269 252 R C 0.095 176.525 176.300 0.217 0.000 1.089 252 R CA 0.091 56.334 56.100 0.237 0.000 1.177 252 R CB 1.312 31.741 30.300 0.216 0.000 1.091 252 R HN 1.018 nan 8.270 nan 0.000 0.540 253 V N -2.338 117.709 119.914 0.222 0.000 2.962 253 V HA 0.458 4.579 4.120 0.003 0.000 0.313 253 V C -0.052 176.156 176.094 0.191 0.000 1.099 253 V CA -1.047 61.388 62.300 0.224 0.000 0.971 253 V CB 1.880 33.883 31.823 0.301 0.000 1.028 253 V HN 0.912 nan 8.190 nan 0.000 0.430 254 T N -0.044 114.632 114.554 0.202 0.000 2.814 254 T HA 0.414 4.766 4.350 0.003 0.000 0.297 254 T C -0.106 174.661 174.700 0.112 0.000 0.956 254 T CA -0.014 62.198 62.100 0.187 0.000 1.123 254 T CB 0.889 69.881 68.868 0.208 0.000 0.902 254 T HN 0.987 nan 8.240 nan 0.000 0.528 255 E N 2.527 122.689 120.200 -0.063 0.000 1.936 255 E HA 0.295 4.647 4.350 0.003 0.000 0.267 255 E C -0.449 175.925 176.600 -0.377 0.000 1.076 255 E CA -1.140 55.174 56.400 -0.144 0.000 0.870 255 E CB -0.486 29.116 29.700 -0.164 0.000 1.093 255 E HN 0.677 nan 8.360 nan 0.000 0.411 256 F N 2.560 122.442 119.950 -0.114 0.000 2.661 256 F HA 0.076 4.605 4.527 0.003 0.000 0.298 256 F C 1.664 177.372 175.800 -0.154 0.000 1.137 256 F CA 0.612 58.549 58.000 -0.106 0.000 1.454 256 F CB 0.276 39.307 39.000 0.051 0.000 1.103 256 F HN 0.379 nan 8.300 nan 0.000 0.577 257 K N -1.213 119.137 120.400 -0.083 0.000 2.228 257 K HA -0.159 4.163 4.320 0.003 0.000 0.202 257 K C 1.699 178.101 176.600 -0.330 0.000 1.051 257 K CA 0.719 56.939 56.287 -0.112 0.000 0.960 257 K CB -0.285 32.198 32.500 -0.028 0.000 0.743 257 K HN 0.228 nan 8.250 nan 0.000 0.458 258 Y N 1.509 121.322 120.300 -0.812 0.000 2.030 258 Y HA -0.254 4.298 4.550 0.003 0.000 0.274 258 Y C 2.395 178.165 175.900 -0.217 0.000 1.153 258 Y CA 2.117 59.787 58.100 -0.717 0.000 1.115 258 Y CB -0.749 37.295 38.460 -0.694 0.000 0.969 258 Y HN 0.049 nan 8.280 nan 0.000 0.488 259 G N -0.835 107.946 108.800 -0.031 0.000 2.422 259 G HA2 -0.197 3.764 3.960 0.003 0.000 0.218 259 G HA3 -0.197 3.764 3.960 0.003 0.000 0.218 259 G C 1.753 176.652 174.900 -0.001 0.000 1.140 259 G CA 0.862 45.966 45.100 0.007 0.000 0.775 259 G HN 0.628 nan 8.290 nan 0.000 0.545 260 A N 0.916 123.751 122.820 0.025 0.000 1.898 260 A HA 0.027 4.349 4.320 0.003 0.000 0.216 260 A C 2.382 179.993 177.584 0.045 0.000 1.181 260 A CA 1.745 53.815 52.037 0.056 0.000 0.620 260 A CB -0.220 18.846 19.000 0.109 0.000 0.819 260 A HN 0.251 nan 8.150 nan 0.000 0.442 261 K N -0.759 119.703 120.400 0.103 0.000 2.062 261 K HA -0.031 4.291 4.320 0.003 0.000 0.205 261 K C 1.897 178.466 176.600 -0.050 0.000 1.051 261 K CA 0.991 57.383 56.287 0.176 0.000 0.941 261 K CB -0.685 32.081 32.500 0.444 0.000 0.719 261 K HN 0.399 nan 8.250 nan 0.000 0.440 262 L N 1.342 122.457 121.223 -0.179 0.000 2.083 262 L HA -0.067 4.275 4.340 0.003 0.000 0.209 262 L C 2.169 178.807 176.870 -0.386 0.000 1.083 262 L CA 1.968 56.513 54.840 -0.491 0.000 0.752 262 L CB -1.025 40.734 42.059 -0.499 0.000 0.899 262 L HN 0.229 nan 8.230 nan 0.000 0.433 263 G N -2.228 106.413 108.800 -0.265 0.000 2.418 263 G HA2 -0.236 3.726 3.960 0.003 0.000 0.217 263 G HA3 -0.236 3.726 3.960 0.003 0.000 0.217 263 G C 1.461 176.077 174.900 -0.473 0.000 1.158 263 G CA 1.126 46.038 45.100 -0.314 0.000 0.771 263 G HN 0.415 nan 8.290 nan 0.000 0.545 264 T N 0.699 115.019 114.554 -0.390 0.000 2.821 264 T HA -0.080 4.272 4.350 0.003 0.000 0.267 264 T C 2.557 177.111 174.700 -0.243 0.000 1.046 264 T CA 1.164 63.046 62.100 -0.364 0.000 1.139 264 T CB -0.153 68.722 68.868 0.012 0.000 0.871 264 T HN 0.069 nan 8.240 nan 0.000 0.454 265 V N 1.780 121.555 119.914 -0.231 0.000 2.270 265 V HA -0.099 4.023 4.120 0.003 0.000 0.245 265 V C 2.493 178.394 176.094 -0.323 0.000 1.043 265 V CA 1.133 63.284 62.300 -0.247 0.000 1.014 265 V CB -0.498 31.102 31.823 -0.371 0.000 0.645 265 V HN 0.427 nan 8.190 nan 0.000 0.447 266 I N 0.159 120.489 120.570 -0.400 0.000 2.264 266 I HA -0.206 3.966 4.170 0.003 0.000 0.248 266 I C 2.510 178.460 176.117 -0.279 0.000 1.111 266 I CA 1.707 62.786 61.300 -0.367 0.000 1.382 266 I CB -1.057 36.725 38.000 -0.363 0.000 1.060 266 I HN 0.332 nan 8.210 nan 0.000 0.418 267 R N 0.958 121.260 120.500 -0.329 0.000 2.276 267 R HA -0.006 4.336 4.340 0.003 0.000 0.203 267 R C 0.250 176.490 176.300 -0.100 0.000 1.017 267 R CA 0.030 55.958 56.100 -0.287 0.000 1.010 267 R CB 0.036 29.925 30.300 -0.684 0.000 0.900 267 R HN 0.270 nan 8.270 nan 0.000 0.469 268 K N -0.644 119.693 120.400 -0.104 0.000 3.125 268 K HA -0.192 4.130 4.320 0.003 0.000 0.268 268 K C -0.730 175.979 176.600 0.182 0.000 1.078 268 K CA 0.438 56.725 56.287 -0.001 0.000 0.775 268 K CB -1.168 31.321 32.500 -0.019 0.000 1.253 268 K HN 0.135 nan 8.250 nan 0.000 0.486 269 W N 0.682 121.961 121.300 -0.034 0.000 1.998 269 W HA 0.207 4.869 4.660 0.003 0.000 0.441 269 W C 1.506 178.028 176.519 0.006 0.000 1.859 269 W CA -0.951 56.388 57.345 -0.010 0.000 2.071 269 W CB -0.347 29.113 29.460 -0.001 0.000 1.474 269 W HN 0.191 nan 8.180 nan 0.000 0.734 270 N N 0.470 119.334 118.700 0.274 0.000 2.649 270 N HA -0.225 4.517 4.740 0.003 0.000 0.255 270 N C 0.872 176.463 175.510 0.136 0.000 0.991 270 N CA 1.891 55.032 53.050 0.151 0.000 0.814 270 N CB -0.937 37.656 38.487 0.176 0.000 0.960 270 N HN 0.761 nan 8.380 nan 0.000 0.551 271 G N -1.978 106.894 108.800 0.119 0.000 2.184 271 G HA2 -0.336 3.626 3.960 0.003 0.000 0.264 271 G HA3 -0.336 3.626 3.960 0.003 0.000 0.264 271 G C -0.069 174.892 174.900 0.101 0.000 0.975 271 G CA 0.513 45.674 45.100 0.101 0.000 0.642 271 G HN 0.505 nan 8.290 nan 0.000 0.536 272 E N 0.791 121.056 120.200 0.108 0.000 2.390 272 E HA 0.470 4.822 4.350 0.003 0.000 0.261 272 E C 0.685 177.181 176.600 -0.173 0.000 1.076 272 E CA 0.420 56.849 56.400 0.048 0.000 0.905 272 E CB 0.840 30.615 29.700 0.125 0.000 0.984 272 E HN 0.789 nan 8.360 nan 0.000 0.427 273 K N 0.185 120.316 120.400 -0.447 0.000 2.532 273 K HA 0.378 4.700 4.320 0.003 0.000 0.265 273 K C 0.547 176.904 176.600 -0.404 0.000 0.948 273 K CA -0.804 55.216 56.287 -0.445 0.000 0.842 273 K CB 1.080 33.276 32.500 -0.505 0.000 1.392 273 K HN 0.196 nan 8.250 nan 0.000 0.436 274 M N 0.794 120.207 119.600 -0.311 0.000 2.539 274 M HA -0.091 4.391 4.480 0.003 0.000 0.261 274 M C 1.392 177.667 176.300 -0.041 0.000 1.069 274 M CA 1.118 56.246 55.300 -0.285 0.000 1.081 274 M CB -0.219 32.176 32.600 -0.342 0.000 1.412 274 M HN 0.750 nan 8.290 nan 0.000 0.482 275 S N -0.603 115.077 115.700 -0.033 0.000 2.447 275 S HA -0.099 4.373 4.470 0.003 0.000 0.233 275 S C 1.268 176.124 174.600 0.427 0.000 1.006 275 S CA 0.844 59.188 58.200 0.239 0.000 0.957 275 S CB -0.145 63.131 63.200 0.127 0.000 0.773 275 S HN 0.439 nan 8.310 nan 0.000 0.507 276 Y N 0.963 121.366 120.300 0.172 0.000 2.561 276 Y HA 0.241 4.792 4.550 0.003 0.000 0.291 276 Y C 1.514 177.579 175.900 0.275 0.000 1.141 276 Y CA -0.472 57.749 58.100 0.201 0.000 1.303 276 Y CB -0.811 37.800 38.460 0.252 0.000 1.015 276 Y HN 0.224 nan 8.280 nan 0.000 0.547 277 L N -0.130 121.241 121.223 0.247 0.000 2.622 277 L HA -0.079 4.263 4.340 0.003 0.000 0.233 277 L C 2.409 179.168 176.870 -0.185 0.000 1.156 277 L CA 0.450 55.283 54.840 -0.012 0.000 0.866 277 L CB -0.274 41.572 42.059 -0.355 0.000 0.980 277 L HN 0.010 nan 8.230 nan 0.000 0.448 278 K N 1.811 121.908 120.400 -0.504 0.000 2.103 278 K HA -0.172 4.150 4.320 0.003 0.000 0.207 278 K C 1.212 177.506 176.600 -0.510 0.000 1.048 278 K CA 1.488 57.082 56.287 -1.154 0.000 0.930 278 K CB -0.009 31.919 32.500 -0.953 0.000 0.716 278 K HN 0.497 nan 8.250 nan 0.000 0.444 279 N N -0.795 117.808 118.700 -0.160 0.000 2.273 279 N HA -0.090 4.652 4.740 0.003 0.000 0.231 279 N C 0.010 175.549 175.510 0.049 0.000 1.134 279 N CA -0.455 52.552 53.050 -0.072 0.000 0.856 279 N CB -0.661 37.801 38.487 -0.042 0.000 1.068 279 N HN 0.187 nan 8.380 nan 0.000 0.510 280 W N 1.579 122.700 121.300 -0.299 0.000 2.377 280 W HA 0.244 4.906 4.660 0.003 0.000 0.341 280 W C 0.519 176.720 176.519 -0.531 0.000 1.240 280 W CA 2.222 59.169 57.345 -0.663 0.000 1.311 280 W CB 0.379 29.367 29.460 -0.787 0.000 1.175 280 W HN 0.436 nan 8.180 nan 0.000 0.571 281 G N 3.851 111.833 108.800 -1.363 0.000 2.317 281 G HA2 -0.271 3.691 3.960 0.003 0.000 0.196 281 G HA3 -0.271 3.691 3.960 0.003 0.000 0.196 281 G C 0.292 174.676 174.900 -0.860 0.000 1.255 281 G CA 0.057 44.481 45.100 -1.126 0.000 1.243 281 G HN 0.468 nan 8.290 nan 0.000 0.535 282 E N 0.583 120.588 120.200 -0.326 0.000 2.209 282 E HA 0.052 4.404 4.350 0.003 0.000 0.196 282 E C 2.476 178.943 176.600 -0.223 0.000 0.993 282 E CA 1.566 57.877 56.400 -0.148 0.000 0.819 282 E CB -0.456 29.260 29.700 0.027 0.000 0.745 282 E HN 0.756 nan 8.360 nan 0.000 0.477 283 G N -0.474 108.195 108.800 -0.218 0.000 2.498 283 G HA2 -0.215 3.747 3.960 0.003 0.000 0.219 283 G HA3 -0.215 3.747 3.960 0.003 0.000 0.219 283 G C 0.479 175.227 174.900 -0.254 0.000 1.119 283 G CA 0.220 45.215 45.100 -0.176 0.000 0.766 283 G HN 0.265 nan 8.290 nan 0.000 0.552 284 W N -0.167 120.681 121.300 -0.752 0.000 3.316 284 W HA 0.441 5.103 4.660 0.003 0.000 0.327 284 W C 1.602 177.667 176.519 -0.757 0.000 1.232 284 W CA -0.154 56.668 57.345 -0.872 0.000 1.805 284 W CB 0.203 28.800 29.460 -1.439 0.000 1.090 284 W HN 0.282 nan 8.180 nan 0.000 0.654 285 G N -0.686 107.911 108.800 -0.338 0.000 2.141 285 G HA2 -0.275 3.687 3.960 0.003 0.000 0.231 285 G HA3 -0.275 3.687 3.960 0.003 0.000 0.231 285 G C -0.031 174.942 174.900 0.121 0.000 0.984 285 G CA -0.592 44.452 45.100 -0.094 0.000 0.660 285 G HN -0.018 nan 8.290 nan 0.000 0.525 286 F N 0.622 120.528 119.950 -0.074 0.000 2.380 286 F HA 0.607 5.136 4.527 0.003 0.000 0.325 286 F C 1.437 177.300 175.800 0.104 0.000 1.136 286 F CA -1.382 56.595 58.000 -0.039 0.000 1.171 286 F CB 0.442 39.282 39.000 -0.268 0.000 1.230 286 F HN 0.346 nan 8.300 nan 0.000 0.554 287 V N -0.149 120.009 119.914 0.407 0.000 3.287 287 V HA 0.257 4.379 4.120 0.003 0.000 0.306 287 V C -2.440 173.837 176.094 0.306 0.000 1.103 287 V CA -1.773 60.756 62.300 0.382 0.000 1.159 287 V CB -0.505 31.589 31.823 0.452 0.000 1.036 287 V HN 0.540 nan 8.190 nan 0.000 0.487 288 P HA 0.037 nan 4.420 nan 0.000 0.265 288 P C 0.962 178.222 177.300 -0.067 0.000 1.187 288 P CA 0.777 63.897 63.100 0.032 0.000 0.766 288 P CB 0.604 32.238 31.700 -0.109 0.000 0.820 289 S N 2.431 118.068 115.700 -0.105 0.000 2.383 289 S HA -0.189 4.282 4.470 0.003 0.000 0.229 289 S C 1.292 175.677 174.600 -0.358 0.000 1.030 289 S CA 1.855 59.767 58.200 -0.481 0.000 1.002 289 S CB -0.870 62.125 63.200 -0.341 0.000 0.829 289 S HN 0.606 nan 8.310 nan 0.000 0.467 290 D N -0.280 119.973 120.400 -0.244 0.000 2.363 290 D HA -0.017 4.625 4.640 0.003 0.000 0.226 290 D C 1.294 177.446 176.300 -0.247 0.000 1.020 290 D CA 0.313 54.180 54.000 -0.223 0.000 0.892 290 D CB -0.235 40.436 40.800 -0.214 0.000 0.900 290 D HN 0.264 nan 8.370 nan 0.000 0.531 291 R N -0.111 120.216 120.500 -0.289 0.000 2.565 291 R HA 0.496 4.838 4.340 0.003 0.000 0.347 291 R C -0.175 176.057 176.300 -0.114 0.000 1.010 291 R CA -0.278 55.652 56.100 -0.284 0.000 1.126 291 R CB 0.806 30.659 30.300 -0.744 0.000 1.331 291 R HN 0.186 nan 8.270 nan 0.000 0.552 292 A N 1.096 123.838 122.820 -0.129 0.000 2.337 292 A HA 0.608 4.930 4.320 0.003 0.000 0.329 292 A C -0.908 176.645 177.584 -0.050 0.000 1.146 292 A CA -0.526 51.465 52.037 -0.075 0.000 0.800 292 A CB 1.336 20.251 19.000 -0.141 0.000 1.220 292 A HN 0.116 nan 8.150 nan 0.000 0.472 293 L N 4.328 125.553 121.223 0.004 0.000 2.316 293 L HA 0.604 4.946 4.340 0.003 0.000 0.280 293 L C -0.412 176.439 176.870 -0.032 0.000 1.006 293 L CA -0.356 54.499 54.840 0.026 0.000 0.836 293 L CB 0.787 42.863 42.059 0.029 0.000 1.221 293 L HN 0.701 nan 8.230 nan 0.000 0.418 294 V N 3.090 122.898 119.914 -0.177 0.000 2.850 294 V HA 0.829 4.951 4.120 0.003 0.000 0.315 294 V C -0.650 175.293 176.094 -0.251 0.000 1.064 294 V CA -0.608 61.384 62.300 -0.513 0.000 0.979 294 V CB 1.836 33.041 31.823 -1.031 0.000 1.039 294 V HN 0.692 nan 8.190 nan 0.000 0.452 295 F N -0.828 118.890 119.950 -0.386 0.000 2.744 295 F HA 0.735 5.264 4.527 0.003 0.000 0.311 295 F C -0.021 175.759 175.800 -0.034 0.000 1.144 295 F CA -0.906 56.981 58.000 -0.188 0.000 0.938 295 F CB 0.720 39.631 39.000 -0.149 0.000 1.292 295 F HN 0.237 nan 8.300 nan 0.000 0.444 296 V N 0.039 120.069 119.914 0.194 0.000 2.379 296 V HA 0.054 4.176 4.120 0.003 0.000 0.243 296 V C 0.131 176.398 176.094 0.289 0.000 1.035 296 V CA 1.972 64.383 62.300 0.185 0.000 1.035 296 V CB -0.525 31.370 31.823 0.120 0.000 0.673 296 V HN 0.929 nan 8.190 nan 0.000 0.457 297 D N -0.535 120.107 120.400 0.403 0.000 2.583 297 D HA 0.297 4.939 4.640 0.003 0.000 0.248 297 D C -1.121 175.339 176.300 0.265 0.000 1.209 297 D CA -0.613 53.604 54.000 0.363 0.000 0.848 297 D CB 1.859 42.829 40.800 0.284 0.000 1.431 297 D HN 0.271 nan 8.370 nan 0.000 0.436 298 N N -1.705 117.062 118.700 0.113 0.000 2.831 298 N HA 0.104 4.846 4.740 0.003 0.000 0.276 298 N C 1.150 176.542 175.510 -0.197 0.000 1.416 298 N CA -0.486 52.515 53.050 -0.082 0.000 0.799 298 N CB 0.444 38.754 38.487 -0.295 0.000 1.554 298 N HN 0.599 nan 8.380 nan 0.000 0.541 299 H N -0.898 117.929 119.070 -0.404 0.000 2.457 299 H HA -0.050 4.507 4.556 0.003 0.000 0.297 299 H C -0.161 174.762 175.328 -0.675 0.000 1.092 299 H CA 1.418 56.947 56.048 -0.866 0.000 1.309 299 H CB -0.063 28.763 29.762 -1.560 0.000 1.382 299 H HN 0.516 nan 8.280 nan 0.000 0.535 300 D N 1.509 121.395 120.400 -0.857 0.000 2.107 300 D HA -0.122 4.520 4.640 0.003 0.000 0.204 300 D C 1.891 178.142 176.300 -0.082 0.000 0.978 300 D CA 1.408 55.149 54.000 -0.432 0.000 0.852 300 D CB -0.248 40.363 40.800 -0.316 0.000 1.008 300 D HN 0.550 nan 8.370 nan 0.000 0.458 301 N N 1.241 119.941 118.700 -0.001 0.000 2.515 301 N HA -0.152 4.590 4.740 0.003 0.000 0.185 301 N C 1.462 177.046 175.510 0.123 0.000 1.109 301 N CA 0.524 53.642 53.050 0.113 0.000 0.903 301 N CB -0.642 37.964 38.487 0.199 0.000 0.969 301 N HN 0.375 nan 8.380 nan 0.000 0.450 302 Q N 0.189 120.031 119.800 0.070 0.000 2.435 302 Q HA 0.069 4.411 4.340 0.003 0.000 0.207 302 Q C 1.061 177.224 176.000 0.271 0.000 0.956 302 Q CA 0.497 56.388 55.803 0.148 0.000 0.917 302 Q CB 0.034 28.838 28.738 0.110 0.000 0.997 302 Q HN 0.352 nan 8.270 nan 0.000 0.497 303 R N -0.453 120.162 120.500 0.193 0.000 2.437 303 R HA 0.278 4.620 4.340 0.003 0.000 0.257 303 R C 0.676 177.158 176.300 0.304 0.000 0.927 303 R CA 0.366 56.645 56.100 0.297 0.000 1.078 303 R CB 1.010 31.397 30.300 0.145 0.000 1.161 303 R HN 0.376 nan 8.270 nan 0.000 0.529 304 G N 1.065 110.004 108.800 0.231 0.000 2.141 304 G HA2 -0.261 3.700 3.960 0.003 0.000 0.231 304 G HA3 -0.261 3.700 3.960 0.003 0.000 0.231 304 G C 0.292 175.264 174.900 0.119 0.000 0.984 304 G CA -0.118 45.085 45.100 0.171 0.000 0.660 304 G HN 0.470 nan 8.290 nan 0.000 0.525 305 H N 0.541 119.672 119.070 0.102 0.000 2.555 305 H HA 0.405 4.963 4.556 0.003 0.000 0.283 305 H C 1.325 176.672 175.328 0.031 0.000 1.037 305 H CA 1.304 57.416 56.048 0.106 0.000 1.169 305 H CB 0.416 30.312 29.762 0.224 0.000 1.375 305 H HN 0.730 nan 8.280 nan 0.000 0.582 306 G N -0.886 107.969 108.800 0.093 0.000 2.619 306 G HA2 0.430 4.392 3.960 0.003 0.000 0.305 306 G HA3 0.430 4.392 3.960 0.003 0.000 0.305 306 G C -1.209 173.693 174.900 0.004 0.000 1.330 306 G CA -0.269 44.840 45.100 0.014 0.000 0.789 306 G HN 0.240 nan 8.290 nan 0.000 0.487 307 A N -0.955 121.815 122.820 -0.084 0.000 2.548 307 A HA 0.534 4.856 4.320 0.003 0.000 0.247 307 A C 1.508 179.172 177.584 0.133 0.000 1.067 307 A CA 1.788 53.800 52.037 -0.041 0.000 0.757 307 A CB -0.449 18.413 19.000 -0.229 0.000 0.996 307 A HN 2.744 nan 8.150 nan 0.000 0.504 308 G N 1.395 110.261 108.800 0.110 0.000 2.491 308 G HA2 0.196 4.157 3.960 0.003 0.000 0.203 308 G HA3 0.196 4.157 3.960 0.003 0.000 0.203 308 G C 1.700 176.680 174.900 0.133 0.000 1.052 308 G CA 0.893 46.075 45.100 0.136 0.000 0.675 308 G HN 2.739 nan 8.290 nan 0.000 0.504 309 G N 0.709 109.582 108.800 0.121 0.000 2.677 309 G HA2 0.021 3.982 3.960 0.003 0.000 0.321 309 G HA3 0.021 3.982 3.960 0.003 0.000 0.321 309 G C 1.689 176.685 174.900 0.160 0.000 1.181 309 G CA 2.859 48.035 45.100 0.128 0.000 0.965 309 G HN 2.117 nan 8.290 nan 0.000 0.548 310 A N -0.138 122.815 122.820 0.221 0.000 2.030 310 A HA 0.418 4.740 4.320 0.003 0.000 0.215 310 A C 2.619 180.378 177.584 0.293 0.000 1.164 310 A CA 2.531 54.751 52.037 0.305 0.000 0.697 310 A CB -0.472 18.757 19.000 0.382 0.000 0.827 310 A HN 1.936 nan 8.150 nan 0.000 0.457 311 S N -0.269 115.510 115.700 0.132 0.000 2.489 311 S HA 0.097 4.569 4.470 0.003 0.000 0.228 311 S C 0.726 175.168 174.600 -0.264 0.000 0.995 311 S CA -0.191 57.707 58.200 -0.503 0.000 0.934 311 S CB -0.487 62.408 63.200 -0.508 0.000 0.771 311 S HN 0.236 nan 8.310 nan 0.000 0.522 312 I N 2.884 123.431 120.570 -0.040 0.000 2.752 312 I HA 0.098 4.270 4.170 0.003 0.000 0.289 312 I C 0.321 176.455 176.117 0.028 0.000 1.197 312 I CA -0.086 61.231 61.300 0.028 0.000 1.432 312 I CB -0.459 37.608 38.000 0.111 0.000 1.359 312 I HN 0.350 nan 8.210 nan 0.000 0.571 313 L N 7.105 128.369 121.223 0.067 0.000 2.309 313 L HA 0.471 4.813 4.340 0.003 0.000 0.282 313 L C 0.564 177.559 176.870 0.208 0.000 1.036 313 L CA -0.281 54.638 54.840 0.133 0.000 0.806 313 L CB 1.655 43.815 42.059 0.168 0.000 1.220 313 L HN 0.785 nan 8.230 nan 0.000 0.429 314 T N -1.813 112.728 114.554 -0.021 0.000 2.716 314 T HA 0.320 4.672 4.350 0.003 0.000 0.286 314 T C 0.790 174.977 174.700 -0.855 0.000 1.052 314 T CA -0.615 61.206 62.100 -0.466 0.000 1.024 314 T CB 0.702 69.468 68.868 -0.170 0.000 1.349 314 T HN 0.412 nan 8.240 nan 0.000 0.525 315 F N -0.961 118.433 119.950 -0.927 0.000 2.307 315 F HA 0.141 4.669 4.527 0.003 0.000 0.301 315 F C 1.697 177.394 175.800 -0.171 0.000 1.076 315 F CA 0.137 57.812 58.000 -0.542 0.000 1.383 315 F CB -1.063 37.662 39.000 -0.458 0.000 1.055 315 F HN 0.549 nan 8.300 nan 0.000 0.526 316 W N 1.629 122.450 121.300 -0.799 0.000 2.374 316 W HA -0.112 4.549 4.660 0.003 0.000 0.288 316 W C 0.730 177.158 176.519 -0.153 0.000 1.218 316 W CA 0.979 58.034 57.345 -0.483 0.000 1.245 316 W CB -0.211 28.921 29.460 -0.546 0.000 1.126 316 W HN 0.012 nan 8.180 nan 0.000 0.545 317 D N 0.026 120.487 120.400 0.101 0.000 3.133 317 D HA 0.253 4.895 4.640 0.003 0.000 0.288 317 D C 1.381 177.812 176.300 0.219 0.000 1.346 317 D CA 0.217 54.296 54.000 0.133 0.000 0.934 317 D CB 0.345 41.205 40.800 0.100 0.000 1.042 317 D HN 0.031 nan 8.370 nan 0.000 0.506 318 A N 1.269 124.244 122.820 0.258 0.000 1.915 318 A HA -0.311 4.011 4.320 0.003 0.000 0.220 318 A C 2.210 179.990 177.584 0.327 0.000 1.198 318 A CA 1.507 53.771 52.037 0.378 0.000 0.647 318 A CB -0.353 18.752 19.000 0.175 0.000 0.825 318 A HN 0.293 nan 8.150 nan 0.000 0.456 319 R N -0.746 119.870 120.500 0.193 0.000 2.070 319 R HA -0.042 4.300 4.340 0.003 0.000 0.233 319 R C 2.144 178.544 176.300 0.166 0.000 1.137 319 R CA 1.702 57.900 56.100 0.163 0.000 0.945 319 R CB -0.371 29.989 30.300 0.101 0.000 0.845 319 R HN 0.562 nan 8.270 nan 0.000 0.430 320 L N -0.601 120.698 121.223 0.127 0.000 2.156 320 L HA -0.168 4.174 4.340 0.003 0.000 0.208 320 L C 2.282 179.206 176.870 0.091 0.000 1.095 320 L CA 0.837 55.710 54.840 0.056 0.000 0.770 320 L CB -0.504 41.561 42.059 0.009 0.000 0.914 320 L HN 0.298 nan 8.230 nan 0.000 0.439 321 Y N 1.354 121.699 120.300 0.075 0.000 2.145 321 Y HA -0.264 4.288 4.550 0.003 0.000 0.286 321 Y C 2.548 178.529 175.900 0.135 0.000 1.145 321 Y CA 1.582 59.747 58.100 0.107 0.000 1.148 321 Y CB -0.108 38.471 38.460 0.198 0.000 0.981 321 Y HN -0.017 nan 8.280 nan 0.000 0.507 322 K N -0.535 120.011 120.400 0.243 0.000 2.147 322 K HA -0.222 4.100 4.320 0.003 0.000 0.205 322 K C 2.255 178.850 176.600 -0.008 0.000 1.049 322 K CA 1.751 58.174 56.287 0.226 0.000 0.936 322 K CB -0.238 32.538 32.500 0.459 0.000 0.722 322 K HN 0.399 nan 8.250 nan 0.000 0.446 323 M N 0.171 119.668 119.600 -0.172 0.000 2.132 323 M HA -0.137 4.345 4.480 0.003 0.000 0.263 323 M C 2.105 178.158 176.300 -0.412 0.000 1.065 323 M CA 1.495 56.448 55.300 -0.579 0.000 1.122 323 M CB -0.015 32.367 32.600 -0.363 0.000 1.365 323 M HN 0.184 nan 8.290 nan 0.000 0.411 324 A N -0.586 122.056 122.820 -0.298 0.000 1.877 324 A HA -0.122 4.200 4.320 0.003 0.000 0.216 324 A C 2.011 179.491 177.584 -0.174 0.000 1.186 324 A CA 1.878 53.752 52.037 -0.272 0.000 0.620 324 A CB -1.152 17.713 19.000 -0.224 0.000 0.822 324 A HN 0.374 nan 8.150 nan 0.000 0.443 325 V N 0.030 119.798 119.914 -0.244 0.000 2.407 325 V HA -0.171 3.951 4.120 0.003 0.000 0.248 325 V C 2.761 178.822 176.094 -0.055 0.000 1.055 325 V CA 1.847 64.040 62.300 -0.178 0.000 1.049 325 V CB -1.417 30.221 31.823 -0.308 0.000 0.662 325 V HN 0.628 nan 8.190 nan 0.000 0.455 326 G N -0.859 107.905 108.800 -0.059 0.000 2.418 326 G HA2 -0.305 3.657 3.960 0.003 0.000 0.217 326 G HA3 -0.305 3.657 3.960 0.003 0.000 0.217 326 G C 1.562 176.519 174.900 0.095 0.000 1.158 326 G CA 0.936 46.047 45.100 0.018 0.000 0.771 326 G HN 0.494 nan 8.290 nan 0.000 0.545 327 F N 0.950 120.873 119.950 -0.044 0.000 2.134 327 F HA 0.008 4.537 4.527 0.003 0.000 0.299 327 F C 2.611 178.471 175.800 0.100 0.000 1.097 327 F CA 1.999 59.996 58.000 -0.006 0.000 1.264 327 F CB -0.067 38.637 39.000 -0.492 0.000 1.001 327 F HN 0.164 nan 8.300 nan 0.000 0.479 328 M N -0.045 119.666 119.600 0.185 0.000 2.117 328 M HA -0.196 4.286 4.480 0.003 0.000 0.262 328 M C 1.844 178.222 176.300 0.129 0.000 1.065 328 M CA 1.861 57.313 55.300 0.252 0.000 1.114 328 M CB -0.393 32.367 32.600 0.267 0.000 1.361 328 M HN 0.287 nan 8.290 nan 0.000 0.408 329 L N 0.038 121.293 121.223 0.054 0.000 2.201 329 L HA -0.076 4.266 4.340 0.003 0.000 0.212 329 L C 2.633 179.558 176.870 0.091 0.000 1.105 329 L CA 0.900 55.757 54.840 0.029 0.000 0.775 329 L CB -0.850 41.205 42.059 -0.007 0.000 0.913 329 L HN 0.430 nan 8.230 nan 0.000 0.440 330 A N -2.116 120.743 122.820 0.065 0.000 2.030 330 A HA -0.068 4.254 4.320 0.003 0.000 0.215 330 A C 1.166 178.971 177.584 0.369 0.000 1.164 330 A CA 0.189 52.335 52.037 0.182 0.000 0.697 330 A CB -0.373 18.575 19.000 -0.087 0.000 0.827 330 A HN 0.294 nan 8.150 nan 0.000 0.457 331 H N 0.831 119.958 119.070 0.096 0.000 2.610 331 H HA 0.176 4.734 4.556 0.003 0.000 0.336 331 H C -1.743 173.665 175.328 0.133 0.000 1.087 331 H CA -1.303 54.768 56.048 0.038 0.000 1.405 331 H CB 1.510 31.163 29.762 -0.182 0.000 1.460 331 H HN 0.103 nan 8.280 nan 0.000 0.538 332 P HA -0.123 nan 4.420 nan 0.000 0.234 332 P C 0.106 177.479 177.300 0.122 0.000 1.167 332 P CA 0.478 63.586 63.100 0.013 0.000 0.763 332 P CB -0.272 31.399 31.700 -0.047 0.000 0.835 333 Y N 2.196 122.645 120.300 0.248 0.000 2.442 333 Y HA 0.356 4.908 4.550 0.003 0.000 0.330 333 Y C 1.305 177.266 175.900 0.102 0.000 1.129 333 Y CA 1.108 59.335 58.100 0.211 0.000 1.365 333 Y CB -0.157 38.485 38.460 0.303 0.000 1.233 333 Y HN 0.281 nan 8.280 nan 0.000 0.529 334 G N 4.616 113.010 108.800 -0.676 0.000 2.801 334 G HA2 -0.340 3.622 3.960 0.003 0.000 0.244 334 G HA3 -0.340 3.622 3.960 0.003 0.000 0.244 334 G C -1.158 173.648 174.900 -0.157 0.000 1.385 334 G CA -0.142 44.658 45.100 -0.499 0.000 0.894 334 G HN 0.888 nan 8.290 nan 0.000 0.562 335 F N 2.010 121.810 119.950 -0.250 0.000 2.405 335 F HA 0.602 5.131 4.527 0.003 0.000 0.355 335 F C 1.266 176.955 175.800 -0.186 0.000 1.121 335 F CA 0.068 57.950 58.000 -0.197 0.000 1.112 335 F CB 1.256 40.139 39.000 -0.196 0.000 1.126 335 F HN 0.780 nan 8.300 nan 0.000 0.481 336 T N 3.209 117.368 114.554 -0.660 0.000 2.845 336 T HA 0.763 5.115 4.350 0.003 0.000 0.288 336 T C -0.357 174.081 174.700 -0.435 0.000 0.980 336 T CA -0.713 61.122 62.100 -0.442 0.000 1.071 336 T CB 1.408 70.079 68.868 -0.327 0.000 0.941 336 T HN 0.829 nan 8.240 nan 0.000 0.487 337 A N 3.035 125.747 122.820 -0.180 0.000 2.319 337 A HA 0.679 5.001 4.320 0.003 0.000 0.310 337 A C -0.309 177.278 177.584 0.004 0.000 1.152 337 A CA -0.811 51.176 52.037 -0.084 0.000 0.783 337 A CB 1.120 20.086 19.000 -0.056 0.000 1.184 337 A HN 0.813 nan 8.150 nan 0.000 0.474 338 V N 3.193 123.127 119.914 0.033 0.000 2.539 338 V HA 0.448 4.570 4.120 0.003 0.000 0.292 338 V C 0.232 176.386 176.094 0.099 0.000 1.045 338 V CA -0.428 61.922 62.300 0.083 0.000 0.945 338 V CB 1.488 33.393 31.823 0.137 0.000 0.993 338 V HN 0.994 nan 8.190 nan 0.000 0.464 339 M N 3.724 123.396 119.600 0.120 0.000 2.277 339 M HA 0.507 4.989 4.480 0.003 0.000 0.350 339 M C -0.179 176.146 176.300 0.041 0.000 1.180 339 M CA 0.640 55.998 55.300 0.097 0.000 1.103 339 M CB 1.551 34.231 32.600 0.134 0.000 1.577 339 M HN 0.616 nan 8.290 nan 0.000 0.459 340 S N 2.712 118.401 115.700 -0.018 0.000 2.756 340 S HA 0.774 5.246 4.470 0.003 0.000 0.303 340 S C -1.125 173.525 174.600 0.083 0.000 1.135 340 S CA -0.575 57.626 58.200 0.003 0.000 1.066 340 S CB 0.410 63.551 63.200 -0.098 0.000 1.008 340 S HN 0.875 nan 8.310 nan 0.000 0.482 341 S N 3.409 119.135 115.700 0.045 0.000 2.823 341 S HA 0.860 5.332 4.470 0.003 0.000 0.316 341 S C -1.105 173.569 174.600 0.125 0.000 1.116 341 S CA -0.820 57.429 58.200 0.081 0.000 0.911 341 S CB 0.594 63.745 63.200 -0.082 0.000 1.276 341 S HN 0.792 nan 8.310 nan 0.000 0.565 342 Y N -1.166 119.202 120.300 0.113 0.000 2.570 342 Y HA 0.767 5.319 4.550 0.003 0.000 0.345 342 Y C -0.298 175.594 175.900 -0.013 0.000 1.014 342 Y CA -1.444 56.612 58.100 -0.074 0.000 1.063 342 Y CB 0.879 39.143 38.460 -0.326 0.000 1.272 342 Y HN 0.547 nan 8.280 nan 0.000 0.477 343 R N 1.405 121.985 120.500 0.134 0.000 2.410 343 R HA 0.409 4.751 4.340 0.003 0.000 0.288 343 R C -1.577 175.024 176.300 0.502 0.000 1.051 343 R CA -0.422 55.800 56.100 0.203 0.000 1.021 343 R CB 0.980 31.286 30.300 0.009 0.000 1.032 343 R HN 0.971 nan 8.270 nan 0.000 0.481 344 W N 2.681 124.201 121.300 0.366 0.000 3.033 344 W HA 0.477 5.139 4.660 0.003 0.000 0.336 344 W C -2.562 174.098 176.519 0.234 0.000 1.173 344 W CA -2.525 54.971 57.345 0.252 0.000 1.185 344 W CB 0.401 29.999 29.460 0.230 0.000 1.425 344 W HN 0.336 nan 8.180 nan 0.000 0.536 345 P HA 0.101 nan 4.420 nan 0.000 0.264 345 P C -0.316 176.961 177.300 -0.038 0.000 1.537 345 P CA 0.015 63.142 63.100 0.044 0.000 1.189 345 P CB 0.347 32.085 31.700 0.064 0.000 1.687 346 R N 2.620 122.930 120.500 -0.317 0.000 2.489 346 R HA 0.145 4.487 4.340 0.003 0.000 0.287 346 R C 0.139 176.239 176.300 -0.333 0.000 1.053 346 R CA 0.387 56.221 56.100 -0.442 0.000 1.036 346 R CB 0.375 30.163 30.300 -0.853 0.000 0.966 346 R HN 0.452 nan 8.270 nan 0.000 0.432 347 Q N 3.706 123.287 119.800 -0.366 0.000 2.269 347 Q HA 0.242 4.584 4.340 0.003 0.000 0.263 347 Q C -1.528 174.291 176.000 -0.301 0.000 0.983 347 Q CA -0.498 55.176 55.803 -0.216 0.000 0.777 347 Q CB 1.501 30.211 28.738 -0.046 0.000 1.273 347 Q HN 0.452 nan 8.270 nan 0.000 0.440 348 F N 2.027 121.978 119.950 0.001 0.000 2.404 348 F HA 0.258 4.786 4.527 0.003 0.000 0.339 348 F C 0.429 176.243 175.800 0.024 0.000 1.105 348 F CA -0.546 57.462 58.000 0.012 0.000 1.087 348 F CB 1.348 40.334 39.000 -0.023 0.000 1.143 348 F HN 0.372 nan 8.300 nan 0.000 0.491 349 Q N 2.362 122.288 119.800 0.209 0.000 2.700 349 Q HA 0.390 4.732 4.340 0.003 0.000 0.249 349 Q C -0.933 175.143 176.000 0.126 0.000 1.033 349 Q CA -0.836 55.049 55.803 0.137 0.000 0.804 349 Q CB 0.548 29.347 28.738 0.102 0.000 1.164 349 Q HN 0.598 nan 8.270 nan 0.000 0.500 350 N N 1.835 120.603 118.700 0.113 0.000 2.725 350 N HA -0.158 4.584 4.740 0.003 0.000 0.256 350 N C 0.532 176.095 175.510 0.088 0.000 1.087 350 N CA 1.352 54.446 53.050 0.074 0.000 0.690 350 N CB -1.318 37.202 38.487 0.055 0.000 0.891 350 N HN 1.243 nan 8.380 nan 0.000 0.553 351 G N -0.263 108.598 108.800 0.102 0.000 2.155 351 G HA2 -0.355 3.607 3.960 0.003 0.000 0.257 351 G HA3 -0.355 3.607 3.960 0.003 0.000 0.257 351 G C -0.093 174.952 174.900 0.241 0.000 0.983 351 G CA 0.793 45.955 45.100 0.104 0.000 0.676 351 G HN 1.126 nan 8.290 nan 0.000 0.528 352 N N -0.613 118.276 118.700 0.314 0.000 2.371 352 N HA 0.468 5.210 4.740 0.003 0.000 0.291 352 N C -1.356 174.263 175.510 0.181 0.000 1.053 352 N CA -0.731 52.474 53.050 0.258 0.000 0.870 352 N CB 2.018 40.589 38.487 0.141 0.000 1.503 352 N HN -0.028 nan 8.380 nan 0.000 0.485 353 D N 2.260 122.670 120.400 0.016 0.000 2.336 353 D HA 0.031 4.672 4.640 0.003 0.000 0.249 353 D C 1.280 177.586 176.300 0.010 0.000 1.213 353 D CA -0.634 53.191 54.000 -0.292 0.000 0.870 353 D CB 1.224 41.786 40.800 -0.397 0.000 1.076 353 D HN 0.471 nan 8.370 nan 0.000 0.483 354 V N 1.775 121.715 119.914 0.044 0.000 3.380 354 V HA 0.060 4.182 4.120 0.003 0.000 0.268 354 V C 0.786 177.074 176.094 0.323 0.000 1.168 354 V CA 0.684 63.102 62.300 0.197 0.000 1.156 354 V CB -0.456 31.474 31.823 0.178 0.000 0.785 354 V HN 0.352 nan 8.190 nan 0.000 0.487 355 N N 1.723 120.518 118.700 0.158 0.000 2.321 355 N HA 0.081 4.823 4.740 0.003 0.000 0.242 355 N C 0.870 176.296 175.510 -0.140 0.000 1.141 355 N CA 0.719 53.744 53.050 -0.041 0.000 0.864 355 N CB 0.250 38.751 38.487 0.024 0.000 1.100 355 N HN 0.794 nan 8.380 nan 0.000 0.510 356 D N -0.528 119.944 120.400 0.121 0.000 2.371 356 D HA -0.128 4.513 4.640 0.003 0.000 0.221 356 D C 1.562 178.047 176.300 0.308 0.000 0.986 356 D CA 0.190 54.286 54.000 0.160 0.000 0.899 356 D CB -0.436 40.605 40.800 0.403 0.000 0.902 356 D HN 0.485 nan 8.370 nan 0.000 0.530 357 W N 0.826 122.363 121.300 0.395 0.000 2.812 357 W HA 0.274 4.936 4.660 0.003 0.000 0.263 357 W C -0.191 176.452 176.519 0.207 0.000 1.284 357 W CA -0.583 56.991 57.345 0.382 0.000 1.430 357 W CB -0.721 28.952 29.460 0.355 0.000 1.088 357 W HN -0.313 nan 8.180 nan 0.000 0.623 358 V N 3.500 122.893 119.914 -0.870 0.000 2.625 358 V HA 0.071 4.193 4.120 0.003 0.000 0.305 358 V C 1.471 177.523 176.094 -0.070 0.000 1.055 358 V CA 1.108 62.924 62.300 -0.807 0.000 1.209 358 V CB -0.498 30.930 31.823 -0.660 0.000 0.877 358 V HN 0.189 nan 8.190 nan 0.000 0.489 359 G N 6.706 115.483 108.800 -0.039 0.000 2.535 359 G HA2 0.474 4.436 3.960 0.003 0.000 0.282 359 G HA3 0.474 4.436 3.960 0.003 0.000 0.282 359 G C -2.322 172.303 174.900 -0.459 0.000 1.350 359 G CA -0.993 44.070 45.100 -0.061 0.000 1.039 359 G HN 0.648 nan 8.290 nan 0.000 0.509 360 P HA 0.186 nan 4.420 nan 0.000 0.271 360 P C -2.644 174.120 177.300 -0.893 0.000 1.233 360 P CA -1.060 61.170 63.100 -1.450 0.000 0.789 360 P CB -0.211 30.983 31.700 -0.844 0.000 0.951 361 P HA 0.019 nan 4.420 nan 0.000 0.261 361 P C -0.306 176.784 177.300 -0.351 0.000 1.173 361 P CA 0.823 63.544 63.100 -0.631 0.000 0.760 361 P CB -0.301 30.882 31.700 -0.861 0.000 0.783 362 N N 0.838 119.422 118.700 -0.194 0.000 2.708 362 N HA 0.329 5.071 4.740 0.003 0.000 0.257 362 N C -1.528 173.969 175.510 -0.022 0.000 1.373 362 N CA -1.033 51.963 53.050 -0.090 0.000 0.843 362 N CB 1.136 39.583 38.487 -0.067 0.000 1.503 362 N HN 0.068 nan 8.380 nan 0.000 0.504 363 N N 0.419 119.125 118.700 0.009 0.000 2.696 363 N HA 0.335 5.077 4.740 0.003 0.000 0.246 363 N C -1.173 174.384 175.510 0.078 0.000 1.057 363 N CA -0.608 52.461 53.050 0.032 0.000 0.867 363 N CB 0.382 38.877 38.487 0.014 0.000 1.141 363 N HN 0.556 nan 8.380 nan 0.000 0.517 364 N N 1.760 120.542 118.700 0.137 0.000 2.740 364 N HA -0.194 4.548 4.740 0.003 0.000 0.248 364 N C 0.938 176.633 175.510 0.308 0.000 1.062 364 N CA 1.527 54.719 53.050 0.236 0.000 0.704 364 N CB -1.184 37.386 38.487 0.139 0.000 0.968 364 N HN 0.979 nan 8.380 nan 0.000 0.547 365 G N -3.134 105.822 108.800 0.259 0.000 2.258 365 G HA2 -0.306 3.656 3.960 0.003 0.000 0.233 365 G HA3 -0.306 3.656 3.960 0.003 0.000 0.233 365 G C -0.021 174.854 174.900 -0.041 0.000 1.006 365 G CA 0.078 45.187 45.100 0.016 0.000 0.620 365 G HN 0.538 nan 8.290 nan 0.000 0.511 366 V N 3.201 123.117 119.914 0.003 0.000 2.408 366 V HA 0.393 4.515 4.120 0.003 0.000 0.267 366 V C 1.243 177.311 176.094 -0.043 0.000 1.047 366 V CA -0.460 61.824 62.300 -0.026 0.000 0.937 366 V CB 1.074 32.895 31.823 -0.004 0.000 0.999 366 V HN 0.355 nan 8.190 nan 0.000 0.472 367 I N 5.427 125.955 120.570 -0.069 0.000 2.741 367 I HA 0.022 4.194 4.170 0.003 0.000 0.288 367 I C 0.937 177.052 176.117 -0.002 0.000 1.192 367 I CA 0.285 61.553 61.300 -0.053 0.000 1.426 367 I CB 0.123 38.091 38.000 -0.053 0.000 1.367 367 I HN 0.568 nan 8.210 nan 0.000 0.563 368 K N 6.573 126.990 120.400 0.028 0.000 2.326 368 K HA 0.068 4.390 4.320 0.003 0.000 0.275 368 K C 0.329 177.021 176.600 0.153 0.000 1.018 368 K CA -0.331 55.996 56.287 0.066 0.000 0.962 368 K CB 0.568 33.086 32.500 0.030 0.000 0.953 368 K HN 0.602 nan 8.250 nan 0.000 0.475 369 E N 1.044 121.264 120.200 0.033 0.000 2.408 369 E HA 0.051 4.402 4.350 0.003 0.000 0.259 369 E C -0.794 175.723 176.600 -0.137 0.000 1.110 369 E CA -0.691 55.654 56.400 -0.092 0.000 0.929 369 E CB 0.697 30.344 29.700 -0.089 0.000 0.971 369 E HN 0.073 nan 8.360 nan 0.000 0.438 370 V N 3.190 122.801 119.914 -0.505 0.000 2.389 370 V HA 0.138 4.260 4.120 0.003 0.000 0.264 370 V C 0.254 176.167 176.094 -0.302 0.000 1.049 370 V CA -0.136 61.747 62.300 -0.695 0.000 0.932 370 V CB 0.397 31.384 31.823 -1.392 0.000 1.011 370 V HN 0.818 nan 8.190 nan 0.000 0.475 371 T N 4.236 118.718 114.554 -0.120 0.000 2.875 371 T HA 0.658 5.010 4.350 0.003 0.000 0.284 371 T C -0.463 174.208 174.700 -0.048 0.000 0.995 371 T CA -0.759 61.304 62.100 -0.061 0.000 1.060 371 T CB 1.510 70.372 68.868 -0.011 0.000 0.967 371 T HN 0.213 nan 8.240 nan 0.000 0.476 372 I N 3.319 123.867 120.570 -0.036 0.000 2.339 372 I HA 0.337 4.509 4.170 0.003 0.000 0.290 372 I C 0.305 176.420 176.117 -0.003 0.000 0.994 372 I CA -1.086 60.201 61.300 -0.022 0.000 1.191 372 I CB 0.767 38.757 38.000 -0.017 0.000 1.343 372 I HN 0.670 nan 8.210 nan 0.000 0.458 373 N N 8.670 127.373 118.700 0.004 0.000 2.424 373 N HA 0.235 4.977 4.740 0.003 0.000 0.257 373 N C -1.408 174.111 175.510 0.014 0.000 1.250 373 N CA -1.271 51.786 53.050 0.010 0.000 0.946 373 N CB 0.533 39.028 38.487 0.014 0.000 1.175 373 N HN 0.340 nan 8.380 nan 0.000 0.477 374 P HA -0.139 nan 4.420 nan 0.000 0.219 374 P C 0.182 177.496 177.300 0.024 0.000 1.146 374 P CA 1.334 64.445 63.100 0.019 0.000 0.808 374 P CB 0.117 31.826 31.700 0.015 0.000 0.779 375 D N -1.196 119.217 120.400 0.022 0.000 2.325 375 D HA -0.031 4.611 4.640 0.003 0.000 0.234 375 D C 0.697 177.019 176.300 0.037 0.000 1.122 375 D CA 0.882 54.898 54.000 0.026 0.000 0.850 375 D CB -1.216 39.593 40.800 0.015 0.000 0.921 375 D HN 0.256 nan 8.370 nan 0.000 0.513 376 T N -4.096 110.479 114.554 0.036 0.000 6.386 376 T HA -0.271 4.081 4.350 0.003 0.000 0.278 376 T C 0.509 175.206 174.700 -0.006 0.000 2.163 376 T CA 1.486 63.606 62.100 0.033 0.000 3.541 376 T CB -3.047 65.875 68.868 0.090 0.000 1.383 376 T HN 0.549 nan 8.240 nan 0.000 1.186 377 T N -1.202 113.359 114.554 0.012 0.000 2.810 377 T HA 0.680 5.032 4.350 0.003 0.000 0.277 377 T C 0.856 175.564 174.700 0.013 0.000 0.973 377 T CA -0.341 61.773 62.100 0.023 0.000 0.949 377 T CB 1.357 70.252 68.868 0.046 0.000 1.075 377 T HN 0.588 nan 8.240 nan 0.000 0.537 378 c N 0.249 118.875 118.600 0.044 0.000 2.399 378 c HA 0.904 5.476 4.570 0.003 0.000 0.348 378 c C 1.290 175.426 174.090 0.076 0.000 1.183 378 c CA -0.332 56.027 56.329 0.050 0.000 2.023 378 c CB 0.789 43.351 42.510 0.087 0.000 2.361 378 c HN 1.193 nan 8.230 nan 0.000 0.521 379 G N 0.197 109.045 108.800 0.078 0.000 3.075 379 G HA2 0.486 4.448 3.960 0.003 0.000 0.253 379 G HA3 0.486 4.448 3.960 0.003 0.000 0.253 379 G C -0.099 174.875 174.900 0.124 0.000 1.353 379 G CA -0.214 44.929 45.100 0.073 0.000 1.051 379 G HN 0.705 nan 8.290 nan 0.000 0.553 380 N N -0.002 118.730 118.700 0.052 0.000 2.741 380 N HA -0.150 4.592 4.740 0.003 0.000 0.251 380 N C 0.075 175.471 175.510 -0.190 0.000 1.112 380 N CA 1.376 54.424 53.050 -0.002 0.000 0.750 380 N CB -0.524 38.030 38.487 0.112 0.000 1.119 380 N HN 0.650 nan 8.380 nan 0.000 0.561 381 D N -4.075 116.246 120.400 -0.132 0.000 3.070 381 D HA -0.214 4.427 4.640 0.003 0.000 0.210 381 D C -0.537 175.619 176.300 -0.241 0.000 1.103 381 D CA 1.017 54.899 54.000 -0.196 0.000 0.980 381 D CB -1.492 39.154 40.800 -0.257 0.000 1.100 381 D HN 0.526 nan 8.370 nan 0.000 0.423 382 W N 0.636 121.906 121.300 -0.050 0.000 2.335 382 W HA 0.395 5.056 4.660 0.003 0.000 0.306 382 W C 1.732 178.226 176.519 -0.042 0.000 1.216 382 W CA -0.926 56.400 57.345 -0.032 0.000 1.237 382 W CB 0.742 30.129 29.460 -0.121 0.000 1.243 382 W HN -0.274 nan 8.180 nan 0.000 0.493 383 V N 2.354 122.317 119.914 0.082 0.000 2.307 383 V HA -0.270 3.852 4.120 0.003 0.000 0.245 383 V C 1.285 177.419 176.094 0.066 0.000 1.045 383 V CA 0.751 62.997 62.300 -0.090 0.000 1.024 383 V CB -0.927 30.527 31.823 -0.616 0.000 0.651 383 V HN 0.866 nan 8.190 nan 0.000 0.449 384 c N 0.953 119.623 118.600 0.118 0.000 4.209 384 c HA -0.150 4.422 4.570 0.003 0.000 0.305 384 c C 1.648 175.600 174.090 -0.231 0.000 1.339 384 c CA 0.463 56.850 56.329 0.097 0.000 2.062 384 c CB -2.517 40.032 42.510 0.065 0.000 1.307 384 c HN 0.695 nan 8.230 nan 0.000 0.706 385 E N 0.414 120.342 120.200 -0.454 0.000 2.160 385 E HA -0.196 4.156 4.350 0.003 0.000 0.195 385 E C 1.938 178.258 176.600 -0.466 0.000 0.991 385 E CA 1.675 57.416 56.400 -1.099 0.000 0.810 385 E CB -0.159 29.074 29.700 -0.779 0.000 0.742 385 E HN 0.974 nan 8.360 nan 0.000 0.466 386 H N -0.158 118.798 119.070 -0.189 0.000 2.545 386 H HA 0.093 4.650 4.556 0.003 0.000 0.282 386 H C 1.346 176.773 175.328 0.166 0.000 1.020 386 H CA 0.879 56.953 56.048 0.044 0.000 1.243 386 H CB 0.013 29.719 29.762 -0.094 0.000 1.377 386 H HN 0.078 nan 8.280 nan 0.000 0.581 387 R N -0.615 119.626 120.500 -0.432 0.000 2.312 387 R HA 0.054 4.396 4.340 0.003 0.000 0.205 387 R C -0.238 176.196 176.300 0.224 0.000 0.904 387 R CA -0.442 55.515 56.100 -0.238 0.000 1.052 387 R CB 0.276 30.251 30.300 -0.542 0.000 1.014 387 R HN 0.103 nan 8.270 nan 0.000 0.503 388 W N 1.893 123.216 121.300 0.039 0.000 2.308 388 W HA 0.102 4.764 4.660 0.003 0.000 0.324 388 W C 1.542 178.134 176.519 0.121 0.000 1.387 388 W CA -0.844 56.552 57.345 0.085 0.000 1.250 388 W CB 0.003 29.534 29.460 0.119 0.000 1.257 388 W HN 0.078 nan 8.180 nan 0.000 0.554 389 R N 1.788 122.460 120.500 0.286 0.000 2.103 389 R HA -0.294 4.048 4.340 0.003 0.000 0.242 389 R C 1.635 178.049 176.300 0.190 0.000 1.142 389 R CA 2.357 58.577 56.100 0.200 0.000 0.960 389 R CB 0.073 30.438 30.300 0.109 0.000 0.858 389 R HN 0.497 nan 8.270 nan 0.000 0.439 390 Q N -0.075 119.845 119.800 0.201 0.000 2.167 390 Q HA -0.058 4.283 4.340 0.003 0.000 0.202 390 Q C 1.955 178.098 176.000 0.238 0.000 0.970 390 Q CA 1.488 57.396 55.803 0.174 0.000 0.855 390 Q CB 0.024 28.881 28.738 0.198 0.000 0.911 390 Q HN 0.457 nan 8.270 nan 0.000 0.438 391 I N -0.315 120.437 120.570 0.303 0.000 2.429 391 I HA -0.122 4.049 4.170 0.003 0.000 0.247 391 I C 2.479 178.722 176.117 0.210 0.000 1.099 391 I CA 0.449 61.894 61.300 0.241 0.000 1.422 391 I CB -0.194 37.948 38.000 0.236 0.000 1.112 391 I HN 0.144 nan 8.210 nan 0.000 0.430 392 R N 1.506 122.175 120.500 0.283 0.000 2.096 392 R HA -0.182 4.159 4.340 0.003 0.000 0.235 392 R C 1.640 178.019 176.300 0.132 0.000 1.127 392 R CA 1.745 58.018 56.100 0.288 0.000 0.968 392 R CB -0.422 30.134 30.300 0.427 0.000 0.861 392 R HN 0.319 nan 8.270 nan 0.000 0.440 393 N N 0.047 118.834 118.700 0.146 0.000 2.396 393 N HA -0.073 4.669 4.740 0.003 0.000 0.180 393 N C 1.477 177.065 175.510 0.131 0.000 1.028 393 N CA 0.874 54.003 53.050 0.131 0.000 0.893 393 N CB -0.057 38.509 38.487 0.132 0.000 0.967 393 N HN 0.191 nan 8.380 nan 0.000 0.440 394 M N -0.237 119.421 119.600 0.097 0.000 2.388 394 M HA 0.079 4.561 4.480 0.003 0.000 0.265 394 M C 1.785 178.107 176.300 0.037 0.000 1.088 394 M CA 0.345 55.684 55.300 0.066 0.000 1.134 394 M CB -0.518 32.101 32.600 0.032 0.000 1.384 394 M HN -0.125 nan 8.290 nan 0.000 0.447 395 V N 0.358 120.240 119.914 -0.054 0.000 2.358 395 V HA -0.238 3.884 4.120 0.003 0.000 0.246 395 V C 2.274 178.248 176.094 -0.200 0.000 1.047 395 V CA 1.462 63.632 62.300 -0.217 0.000 1.035 395 V CB -0.433 31.063 31.823 -0.544 0.000 0.658 395 V HN 0.339 nan 8.190 nan 0.000 0.452 396 I N -1.065 119.421 120.570 -0.140 0.000 2.439 396 I HA -0.206 3.966 4.170 0.003 0.000 0.251 396 I C 2.235 178.242 176.117 -0.183 0.000 1.139 396 I CA 1.405 62.620 61.300 -0.140 0.000 1.438 396 I CB -0.338 37.621 38.000 -0.068 0.000 1.085 396 I HN 0.324 nan 8.210 nan 0.000 0.427 397 F N 1.809 121.594 119.950 -0.275 0.000 2.095 397 F HA -0.244 4.285 4.527 0.003 0.000 0.298 397 F C 2.690 178.352 175.800 -0.230 0.000 1.104 397 F CA 1.713 59.508 58.000 -0.343 0.000 1.232 397 F CB -0.313 38.624 39.000 -0.105 0.000 0.987 397 F HN -0.160 nan 8.300 nan 0.000 0.475 398 R N 0.248 120.846 120.500 0.162 0.000 2.096 398 R HA -0.185 4.157 4.340 0.003 0.000 0.235 398 R C 2.002 178.251 176.300 -0.085 0.000 1.127 398 R CA 1.722 57.862 56.100 0.068 0.000 0.968 398 R CB -0.359 29.951 30.300 0.016 0.000 0.861 398 R HN 0.304 nan 8.270 nan 0.000 0.440 399 N N -0.027 118.592 118.700 -0.134 0.000 2.084 399 N HA -0.134 4.608 4.740 0.003 0.000 0.190 399 N C 1.770 177.183 175.510 -0.162 0.000 1.030 399 N CA 1.283 54.251 53.050 -0.137 0.000 0.849 399 N CB -0.381 38.022 38.487 -0.140 0.000 1.012 399 N HN 0.035 nan 8.380 nan 0.000 0.423 400 V N 0.988 120.748 119.914 -0.256 0.000 2.343 400 V HA -0.129 3.993 4.120 0.003 0.000 0.247 400 V C 2.030 177.978 176.094 -0.243 0.000 1.051 400 V CA 1.548 63.682 62.300 -0.277 0.000 1.036 400 V CB -0.515 31.025 31.823 -0.471 0.000 0.654 400 V HN 0.324 nan 8.190 nan 0.000 0.451 401 V N -1.925 117.807 119.914 -0.302 0.000 3.514 401 V HA 0.264 4.386 4.120 0.003 0.000 0.301 401 V C 0.554 176.590 176.094 -0.095 0.000 1.346 401 V CA -0.282 61.891 62.300 -0.212 0.000 1.156 401 V CB -0.400 31.246 31.823 -0.296 0.000 1.029 401 V HN 0.441 nan 8.190 nan 0.000 0.428 402 D N 1.704 122.052 120.400 -0.087 0.000 2.502 402 D HA 0.372 5.013 4.640 0.003 0.000 0.249 402 D C 1.446 177.730 176.300 -0.027 0.000 1.188 402 D CA 2.081 56.055 54.000 -0.044 0.000 0.890 402 D CB 0.343 41.115 40.800 -0.046 0.000 1.140 402 D HN 0.636 nan 8.370 nan 0.000 0.505 403 G N 3.497 112.292 108.800 -0.009 0.000 2.279 403 G HA2 -0.241 3.721 3.960 0.003 0.000 0.223 403 G HA3 -0.241 3.721 3.960 0.003 0.000 0.223 403 G C 0.230 175.138 174.900 0.012 0.000 1.015 403 G CA -0.095 45.004 45.100 -0.000 0.000 0.621 403 G HN 0.580 nan 8.290 nan 0.000 0.506 404 Q N 1.988 121.796 119.800 0.013 0.000 2.392 404 Q HA 0.405 4.747 4.340 0.003 0.000 0.262 404 Q C -2.028 174.010 176.000 0.064 0.000 1.003 404 Q CA -1.116 54.707 55.803 0.033 0.000 0.888 404 Q CB 0.982 29.734 28.738 0.024 0.000 1.260 404 Q HN 0.451 nan 8.270 nan 0.000 0.435 405 P HA 0.139 nan 4.420 nan 0.000 0.281 405 P C -0.717 176.685 177.300 0.170 0.000 1.249 405 P CA -0.526 62.642 63.100 0.113 0.000 0.810 405 P CB 0.467 32.225 31.700 0.097 0.000 1.008 406 F N 2.808 122.773 119.950 0.024 0.000 2.502 406 F HA 0.273 4.802 4.527 0.003 0.000 0.371 406 F C 0.403 176.277 175.800 0.122 0.000 1.083 406 F CA 0.970 58.992 58.000 0.036 0.000 1.174 406 F CB 0.084 39.015 39.000 -0.116 0.000 1.096 406 F HN 0.426 nan 8.300 nan 0.000 0.545 407 T N 1.748 116.189 114.554 -0.190 0.000 2.754 407 T HA 0.301 4.653 4.350 0.003 0.000 0.296 407 T C -0.235 174.468 174.700 0.005 0.000 1.205 407 T CA -1.073 60.999 62.100 -0.046 0.000 1.009 407 T CB 1.366 70.279 68.868 0.076 0.000 1.368 407 T HN 0.516 nan 8.240 nan 0.000 0.509 408 N N 0.626 119.410 118.700 0.139 0.000 2.716 408 N HA -0.126 4.616 4.740 0.003 0.000 0.250 408 N C -0.472 175.227 175.510 0.315 0.000 1.033 408 N CA 0.708 53.905 53.050 0.246 0.000 0.727 408 N CB -0.848 37.823 38.487 0.306 0.000 0.950 408 N HN 0.736 nan 8.380 nan 0.000 0.541 409 W N 1.162 122.513 121.300 0.084 0.000 2.216 409 W HA 0.332 4.994 4.660 0.003 0.000 0.326 409 W C -0.468 176.217 176.519 0.277 0.000 1.319 409 W CA -0.190 57.246 57.345 0.151 0.000 1.213 409 W CB 0.273 29.815 29.460 0.136 0.000 1.171 409 W HN 0.210 nan 8.180 nan 0.000 0.557 410 Y N 5.265 125.210 120.300 -0.591 0.000 2.524 410 Y HA 0.438 4.990 4.550 0.003 0.000 0.347 410 Y C -1.606 173.917 175.900 -0.629 0.000 1.005 410 Y CA -0.914 56.973 58.100 -0.356 0.000 1.025 410 Y CB 1.487 39.908 38.460 -0.066 0.000 1.275 410 Y HN 0.526 nan 8.280 nan 0.000 0.460 411 D N 1.852 121.450 120.400 -1.338 0.000 2.654 411 D HA 0.186 4.828 4.640 0.003 0.000 0.231 411 D C -1.167 174.654 176.300 -0.799 0.000 1.239 411 D CA -0.782 52.705 54.000 -0.856 0.000 0.790 411 D CB 0.948 41.691 40.800 -0.096 0.000 1.480 411 D HN 0.469 nan 8.370 nan 0.000 0.442 412 N N 1.128 119.640 118.700 -0.312 0.000 2.268 412 N HA 0.197 4.939 4.740 0.003 0.000 0.204 412 N C 1.368 176.922 175.510 0.072 0.000 1.124 412 N CA 0.312 53.354 53.050 -0.014 0.000 0.838 412 N CB 0.390 39.025 38.487 0.246 0.000 0.994 412 N HN 1.058 nan 8.380 nan 0.000 0.489 413 G N -1.297 107.531 108.800 0.046 0.000 2.179 413 G HA2 -0.320 3.642 3.960 0.003 0.000 0.260 413 G HA3 -0.320 3.642 3.960 0.003 0.000 0.260 413 G C 0.406 175.360 174.900 0.090 0.000 0.977 413 G CA 0.657 45.816 45.100 0.098 0.000 0.641 413 G HN 0.627 nan 8.290 nan 0.000 0.533 414 S N -0.709 115.036 115.700 0.074 0.000 3.896 414 S HA 0.461 4.933 4.470 0.003 0.000 0.187 414 S C 0.812 175.367 174.600 -0.075 0.000 1.007 414 S CA 0.667 58.886 58.200 0.033 0.000 1.499 414 S CB 0.245 63.538 63.200 0.155 0.000 0.986 414 S HN 0.297 nan 8.310 nan 0.000 0.827 415 N N 0.783 119.406 118.700 -0.129 0.000 2.416 415 N HA 0.346 5.088 4.740 0.003 0.000 0.267 415 N C -1.358 174.045 175.510 -0.179 0.000 1.294 415 N CA -0.059 52.878 53.050 -0.189 0.000 0.891 415 N CB 1.044 39.390 38.487 -0.235 0.000 1.238 415 N HN 0.279 nan 8.380 nan 0.000 0.508 416 Q N 1.460 121.202 119.800 -0.097 0.000 2.381 416 Q HA 0.457 4.799 4.340 0.003 0.000 0.263 416 Q C -0.925 175.061 176.000 -0.024 0.000 1.030 416 Q CA -0.721 55.060 55.803 -0.035 0.000 0.772 416 Q CB 2.148 30.998 28.738 0.187 0.000 1.232 416 Q HN 0.140 nan 8.270 nan 0.000 0.476 417 V N -1.183 118.660 119.914 -0.119 0.000 3.102 417 V HA 1.053 5.175 4.120 0.003 0.000 0.312 417 V C -1.314 174.647 176.094 -0.221 0.000 1.135 417 V CA -0.815 61.326 62.300 -0.265 0.000 1.022 417 V CB 2.006 33.550 31.823 -0.464 0.000 1.056 417 V HN 0.709 nan 8.190 nan 0.000 0.436 418 A N 2.479 125.083 122.820 -0.359 0.000 2.594 418 A HA 1.047 5.369 4.320 0.003 0.000 0.295 418 A C -1.184 176.175 177.584 -0.374 0.000 1.071 418 A CA -0.278 51.486 52.037 -0.455 0.000 0.685 418 A CB 1.809 20.557 19.000 -0.419 0.000 1.285 418 A HN 2.401 nan 8.150 nan 0.000 0.405 419 F N -1.110 118.418 119.950 -0.704 0.000 2.744 419 F HA 0.807 5.336 4.527 0.003 0.000 0.311 419 F C -0.074 175.390 175.800 -0.559 0.000 1.144 419 F CA -0.304 57.425 58.000 -0.451 0.000 0.938 419 F CB 0.739 39.609 39.000 -0.217 0.000 1.292 419 F HN 1.073 nan 8.300 nan 0.000 0.444 420 G N 0.680 109.539 108.800 0.097 0.000 2.735 420 G HA2 0.708 4.670 3.960 0.003 0.000 0.301 420 G HA3 0.708 4.670 3.960 0.003 0.000 0.301 420 G C -1.483 173.566 174.900 0.249 0.000 1.279 420 G CA -1.336 43.916 45.100 0.254 0.000 1.019 420 G HN 0.613 nan 8.290 nan 0.000 0.497 421 R N 0.287 120.917 120.500 0.216 0.000 2.407 421 R HA 0.474 4.816 4.340 0.003 0.000 0.298 421 R C 0.805 177.161 176.300 0.094 0.000 1.166 421 R CA 0.094 56.292 56.100 0.164 0.000 1.006 421 R CB 0.457 30.848 30.300 0.151 0.000 1.145 421 R HN 1.272 nan 8.270 nan 0.000 0.538 422 G N 3.649 112.505 108.800 0.093 0.000 2.622 422 G HA2 -0.433 3.529 3.960 0.003 0.000 0.307 422 G HA3 -0.433 3.529 3.960 0.003 0.000 0.307 422 G C 0.213 175.150 174.900 0.062 0.000 1.226 422 G CA 0.734 45.873 45.100 0.065 0.000 0.997 422 G HN 0.657 nan 8.290 nan 0.000 0.551 423 N N 0.362 119.087 118.700 0.040 0.000 2.351 423 N HA 0.271 5.013 4.740 0.003 0.000 0.254 423 N C 1.241 176.769 175.510 0.029 0.000 1.241 423 N CA -0.069 53.002 53.050 0.035 0.000 0.883 423 N CB 0.642 39.148 38.487 0.031 0.000 1.202 423 N HN 0.525 nan 8.380 nan 0.000 0.512 424 R N -0.443 120.062 120.500 0.009 0.000 2.279 424 R HA 0.378 4.720 4.340 0.003 0.000 0.195 424 R C 0.415 176.678 176.300 -0.061 0.000 0.905 424 R CA 0.508 56.594 56.100 -0.022 0.000 1.044 424 R CB 1.027 31.282 30.300 -0.074 0.000 1.056 424 R HN 0.298 nan 8.270 nan 0.000 0.535 425 G N 0.324 109.095 108.800 -0.049 0.000 2.673 425 G HA2 0.518 4.479 3.960 0.003 0.000 0.292 425 G HA3 0.518 4.479 3.960 0.003 0.000 0.292 425 G C -2.047 172.995 174.900 0.236 0.000 1.450 425 G CA -0.423 44.658 45.100 -0.032 0.000 0.837 425 G HN -0.008 nan 8.290 nan 0.000 0.505 426 F N 0.463 120.483 119.950 0.116 0.000 2.608 426 F HA 0.793 5.322 4.527 0.003 0.000 0.309 426 F C -1.077 174.627 175.800 -0.159 0.000 1.103 426 F CA -0.992 56.983 58.000 -0.041 0.000 0.954 426 F CB 2.099 41.034 39.000 -0.109 0.000 1.267 426 F HN 0.497 nan 8.300 nan 0.000 0.444 427 I N 5.620 125.586 120.570 -1.006 0.000 2.619 427 I HA 0.714 4.886 4.170 0.003 0.000 0.292 427 I C -1.748 173.622 176.117 -1.245 0.000 1.100 427 I CA -0.762 59.931 61.300 -1.012 0.000 1.043 427 I CB 1.871 39.241 38.000 -1.051 0.000 1.239 427 I HN 0.361 nan 8.210 nan 0.000 0.420 428 V N 6.992 126.262 119.914 -1.074 0.000 2.604 428 V HA 0.538 4.660 4.120 0.003 0.000 0.305 428 V C -0.962 174.604 176.094 -0.880 0.000 1.043 428 V CA -0.540 61.189 62.300 -0.951 0.000 0.888 428 V CB 1.698 32.916 31.823 -1.008 0.000 0.995 428 V HN 0.470 nan 8.190 nan 0.000 0.429 429 F N 2.407 122.067 119.950 -0.483 0.000 2.540 429 F HA 0.568 5.097 4.527 0.003 0.000 0.317 429 F C 0.148 175.702 175.800 -0.410 0.000 1.104 429 F CA -0.609 57.188 58.000 -0.339 0.000 0.913 429 F CB 2.035 40.866 39.000 -0.283 0.000 1.170 429 F HN 0.458 nan 8.300 nan 0.000 0.450 430 N N 2.020 120.650 118.700 -0.117 0.000 2.623 430 N HA 0.183 4.924 4.740 0.003 0.000 0.256 430 N C -0.810 174.620 175.510 -0.133 0.000 1.045 430 N CA -0.214 52.732 53.050 -0.174 0.000 0.863 430 N CB 0.423 38.821 38.487 -0.149 0.000 1.182 430 N HN 0.544 nan 8.380 nan 0.000 0.523 431 N N 1.762 120.352 118.700 -0.184 0.000 2.275 431 N HA 0.163 4.905 4.740 0.003 0.000 0.236 431 N C -0.984 174.367 175.510 -0.264 0.000 1.154 431 N CA -0.149 52.785 53.050 -0.192 0.000 0.866 431 N CB 0.329 38.691 38.487 -0.209 0.000 1.093 431 N HN 0.490 nan 8.380 nan 0.000 0.515 432 D N -0.593 119.562 120.400 -0.409 0.000 2.387 432 D HA 0.161 4.803 4.640 0.003 0.000 0.255 432 D C -0.247 175.740 176.300 -0.523 0.000 1.081 432 D CA -0.167 53.417 54.000 -0.692 0.000 0.994 432 D CB 0.924 40.842 40.800 -1.471 0.000 1.127 432 D HN 0.033 nan 8.370 nan 0.000 0.513 433 D N 0.774 120.950 120.400 -0.374 0.000 2.690 433 D HA 0.162 4.804 4.640 0.003 0.000 0.236 433 D C -0.376 176.101 176.300 0.295 0.000 1.218 433 D CA -0.075 53.950 54.000 0.042 0.000 0.829 433 D CB -0.196 40.715 40.800 0.185 0.000 1.009 433 D HN 0.285 nan 8.370 nan 0.000 0.482 434 W N -1.600 119.738 121.300 0.064 0.000 3.137 434 W HA 0.482 5.144 4.660 0.003 0.000 0.324 434 W C -0.531 176.046 176.519 0.098 0.000 1.253 434 W CA -1.013 56.373 57.345 0.069 0.000 1.183 434 W CB 0.032 29.529 29.460 0.062 0.000 1.424 434 W HN -0.408 nan 8.180 nan 0.000 0.566 435 S N 1.506 117.393 115.700 0.312 0.000 2.573 435 S HA 0.278 4.750 4.470 0.003 0.000 0.277 435 S C -1.032 173.738 174.600 0.284 0.000 1.346 435 S CA -0.153 58.182 58.200 0.226 0.000 1.034 435 S CB 0.157 63.469 63.200 0.187 0.000 0.879 435 S HN 0.423 nan 8.310 nan 0.000 0.528 436 F N 2.173 122.167 119.950 0.074 0.000 2.426 436 F HA 0.542 5.071 4.527 0.003 0.000 0.348 436 F C -0.016 175.816 175.800 0.053 0.000 1.124 436 F CA -0.306 57.734 58.000 0.067 0.000 1.008 436 F CB 1.239 40.240 39.000 0.002 0.000 1.139 436 F HN 0.395 nan 8.300 nan 0.000 0.452 437 S N 7.443 122.847 115.700 -0.492 0.000 2.620 437 S HA 0.698 5.170 4.470 0.003 0.000 0.244 437 S C -1.823 172.493 174.600 -0.474 0.000 1.192 437 S CA -0.427 57.567 58.200 -0.344 0.000 1.148 437 S CB 0.341 63.542 63.200 0.001 0.000 1.106 437 S HN 0.724 nan 8.310 nan 0.000 0.474 438 L N 2.991 123.788 121.223 -0.710 0.000 2.518 438 L HA 0.627 4.969 4.340 0.003 0.000 0.257 438 L C -0.423 176.359 176.870 -0.147 0.000 0.980 438 L CA -0.047 54.553 54.840 -0.400 0.000 0.837 438 L CB 2.385 44.054 42.059 -0.650 0.000 1.410 438 L HN 0.432 nan 8.230 nan 0.000 0.410 439 T N 4.093 118.687 114.554 0.066 0.000 2.728 439 T HA 0.686 5.038 4.350 0.003 0.000 0.296 439 T C -0.497 174.232 174.700 0.047 0.000 0.940 439 T CA -0.009 62.163 62.100 0.120 0.000 1.013 439 T CB -0.079 68.855 68.868 0.111 0.000 0.912 439 T HN 0.358 nan 8.240 nan 0.000 0.484 440 L N 2.734 124.017 121.223 0.101 0.000 2.301 440 L HA 0.596 4.938 4.340 0.003 0.000 0.264 440 L C -0.109 176.743 176.870 -0.029 0.000 1.016 440 L CA -1.353 53.515 54.840 0.047 0.000 0.821 440 L CB 1.771 43.894 42.059 0.107 0.000 1.346 440 L HN 0.348 nan 8.230 nan 0.000 0.429 441 Q N 0.300 120.065 119.800 -0.059 0.000 2.295 441 Q HA 0.188 4.530 4.340 0.003 0.000 0.259 441 Q C 0.489 176.261 176.000 -0.381 0.000 0.976 441 Q CA 0.191 55.917 55.803 -0.128 0.000 0.923 441 Q CB 1.343 30.065 28.738 -0.026 0.000 1.185 441 Q HN 0.711 nan 8.270 nan 0.000 0.410 442 T N 0.237 114.469 114.554 -0.536 0.000 3.037 442 T HA 0.260 4.612 4.350 0.003 0.000 0.252 442 T C 1.288 175.751 174.700 -0.394 0.000 1.073 442 T CA 0.365 61.868 62.100 -0.995 0.000 1.091 442 T CB -0.087 68.289 68.868 -0.820 0.000 0.935 442 T HN 1.041 nan 8.240 nan 0.000 0.488 443 G N 1.139 109.823 108.800 -0.193 0.000 2.155 443 G HA2 -0.171 3.791 3.960 0.003 0.000 0.257 443 G HA3 -0.171 3.791 3.960 0.003 0.000 0.257 443 G C -0.255 174.614 174.900 -0.052 0.000 0.983 443 G CA 0.266 45.327 45.100 -0.064 0.000 0.676 443 G HN 0.563 nan 8.290 nan 0.000 0.528 444 L N 1.579 122.737 121.223 -0.108 0.000 2.334 444 L HA 0.625 4.967 4.340 0.003 0.000 0.275 444 L C -1.462 175.407 176.870 -0.001 0.000 1.036 444 L CA -2.546 52.252 54.840 -0.072 0.000 0.807 444 L CB 1.066 42.988 42.059 -0.229 0.000 1.231 444 L HN -0.080 nan 8.230 nan 0.000 0.438 445 P HA 0.132 nan 4.420 nan 0.000 0.269 445 P C -0.870 176.526 177.300 0.159 0.000 1.215 445 P CA -0.489 62.671 63.100 0.101 0.000 0.780 445 P CB 0.464 32.225 31.700 0.101 0.000 0.898 446 A N 1.525 124.406 122.820 0.101 0.000 2.507 446 A HA 0.521 4.843 4.320 0.003 0.000 0.235 446 A C 0.837 178.499 177.584 0.129 0.000 1.070 446 A CA 1.040 53.143 52.037 0.110 0.000 0.768 446 A CB -0.942 18.092 19.000 0.056 0.000 1.011 446 A HN 0.903 nan 8.150 nan 0.000 0.502 447 G N -0.495 108.392 108.800 0.146 0.000 2.368 447 G HA2 0.428 4.390 3.960 0.003 0.000 0.302 447 G HA3 0.428 4.390 3.960 0.003 0.000 0.302 447 G C -0.716 174.202 174.900 0.030 0.000 1.329 447 G CA -0.251 44.862 45.100 0.021 0.000 0.935 447 G HN 1.018 nan 8.290 nan 0.000 0.590 448 T N 1.006 115.468 114.554 -0.153 0.000 2.767 448 T HA 0.631 4.983 4.350 0.003 0.000 0.288 448 T C -1.091 173.415 174.700 -0.324 0.000 0.963 448 T CA 0.204 62.171 62.100 -0.222 0.000 1.019 448 T CB 0.672 69.403 68.868 -0.228 0.000 0.923 448 T HN 0.389 nan 8.240 nan 0.000 0.468 449 Y N 0.553 120.698 120.300 -0.260 0.000 2.429 449 Y HA 0.428 4.980 4.550 0.003 0.000 0.342 449 Y C 0.354 176.132 175.900 -0.204 0.000 1.004 449 Y CA -1.266 56.718 58.100 -0.192 0.000 1.075 449 Y CB 1.073 39.452 38.460 -0.136 0.000 1.214 449 Y HN 0.591 nan 8.280 nan 0.000 0.455 450 c N 2.122 120.703 118.600 -0.033 0.000 2.435 450 c HA 0.190 4.762 4.570 0.003 0.000 0.375 450 c C 0.306 174.371 174.090 -0.040 0.000 1.281 450 c CA -0.816 55.475 56.329 -0.062 0.000 1.963 450 c CB -0.445 42.020 42.510 -0.075 0.000 2.490 450 c HN 0.780 nan 8.230 nan 0.000 0.557 451 D N 1.733 122.108 120.400 -0.042 0.000 2.371 451 D HA 0.132 4.774 4.640 0.003 0.000 0.256 451 D C 1.026 177.291 176.300 -0.059 0.000 1.193 451 D CA -0.239 53.735 54.000 -0.044 0.000 0.881 451 D CB 0.953 41.721 40.800 -0.054 0.000 1.143 451 D HN 0.456 nan 8.370 nan 0.000 0.473 452 V N 2.583 122.471 119.914 -0.044 0.000 3.573 452 V HA 0.013 4.135 4.120 0.003 0.000 0.270 452 V C 1.471 177.532 176.094 -0.055 0.000 1.221 452 V CA 0.308 62.601 62.300 -0.010 0.000 1.163 452 V CB -0.627 31.254 31.823 0.097 0.000 0.847 452 V HN 0.525 nan 8.190 nan 0.000 0.468 453 I N 2.047 122.520 120.570 -0.162 0.000 2.628 453 I HA -0.001 4.170 4.170 0.003 0.000 0.255 453 I C 2.649 178.642 176.117 -0.206 0.000 1.119 453 I CA 1.881 63.012 61.300 -0.282 0.000 1.448 453 I CB -0.855 36.754 38.000 -0.651 0.000 1.133 453 I HN 0.599 nan 8.210 nan 0.000 0.438 454 S N -0.338 115.260 115.700 -0.169 0.000 2.501 454 S HA 0.323 4.795 4.470 0.003 0.000 0.220 454 S C 0.993 175.553 174.600 -0.065 0.000 0.997 454 S CA 0.370 58.502 58.200 -0.113 0.000 0.919 454 S CB 0.193 63.333 63.200 -0.100 0.000 0.778 454 S HN 0.413 nan 8.310 nan 0.000 0.523 455 G N -0.302 108.466 108.800 -0.054 0.000 2.664 455 G HA2 0.535 4.497 3.960 0.003 0.000 0.303 455 G HA3 0.535 4.497 3.960 0.003 0.000 0.303 455 G C -2.281 172.612 174.900 -0.012 0.000 1.243 455 G CA -0.605 44.479 45.100 -0.027 0.000 0.826 455 G HN 0.202 nan 8.290 nan 0.000 0.498 456 D N -0.387 120.009 120.400 -0.007 0.000 2.552 456 D HA 0.347 4.989 4.640 0.003 0.000 0.239 456 D C -1.019 175.273 176.300 -0.013 0.000 1.139 456 D CA -0.538 53.464 54.000 0.003 0.000 0.914 456 D CB 2.904 43.716 40.800 0.020 0.000 1.461 456 D HN 0.359 nan 8.370 nan 0.000 0.462 457 K N 1.764 122.155 120.400 -0.015 0.000 2.234 457 K HA 0.476 4.798 4.320 0.003 0.000 0.277 457 K C -0.972 175.618 176.600 -0.017 0.000 1.038 457 K CA -0.371 55.898 56.287 -0.030 0.000 0.888 457 K CB 0.518 32.989 32.500 -0.049 0.000 1.091 457 K HN 0.387 nan 8.250 nan 0.000 0.467 458 I N 4.342 124.901 120.570 -0.019 0.000 2.476 458 I HA 0.088 4.259 4.170 0.003 0.000 0.281 458 I C -0.471 175.636 176.117 -0.017 0.000 1.040 458 I CA -1.014 60.279 61.300 -0.012 0.000 1.094 458 I CB 1.252 39.250 38.000 -0.004 0.000 1.219 458 I HN 0.861 nan 8.210 nan 0.000 0.450 459 N N 3.858 122.548 118.700 -0.018 0.000 2.666 459 N HA -0.220 4.522 4.740 0.003 0.000 0.274 459 N C 0.733 176.228 175.510 -0.026 0.000 1.043 459 N CA 0.683 53.721 53.050 -0.020 0.000 0.782 459 N CB -1.118 37.361 38.487 -0.013 0.000 0.912 459 N HN 1.167 nan 8.380 nan 0.000 0.556 460 G N -0.507 108.270 108.800 -0.037 0.000 2.198 460 G HA2 -0.333 3.629 3.960 0.003 0.000 0.260 460 G HA3 -0.333 3.629 3.960 0.003 0.000 0.260 460 G C -0.446 174.429 174.900 -0.041 0.000 1.025 460 G CA 0.337 45.410 45.100 -0.045 0.000 0.769 460 G HN 0.873 nan 8.290 nan 0.000 0.507 461 N N -1.252 117.425 118.700 -0.039 0.000 2.264 461 N HA 0.511 5.253 4.740 0.003 0.000 0.288 461 N C -0.665 174.823 175.510 -0.037 0.000 1.094 461 N CA -0.083 52.947 53.050 -0.033 0.000 0.817 461 N CB 1.845 40.320 38.487 -0.020 0.000 1.604 461 N HN 0.148 nan 8.380 nan 0.000 0.473 462 c N 0.556 119.132 118.600 -0.039 0.000 2.355 462 c HA 0.453 5.025 4.570 0.003 0.000 0.332 462 c C 1.879 175.954 174.090 -0.025 0.000 1.255 462 c CA -0.561 55.744 56.329 -0.040 0.000 1.792 462 c CB 0.630 43.106 42.510 -0.057 0.000 2.300 462 c HN 0.820 nan 8.230 nan 0.000 0.515 463 T N -0.973 113.569 114.554 -0.020 0.000 3.107 463 T HA 0.330 4.682 4.350 0.003 0.000 0.249 463 T C 0.818 175.508 174.700 -0.016 0.000 1.096 463 T CA 0.580 62.672 62.100 -0.013 0.000 1.012 463 T CB 0.187 69.051 68.868 -0.006 0.000 0.977 463 T HN 0.870 nan 8.240 nan 0.000 0.527 464 G N 0.892 109.677 108.800 -0.024 0.000 3.264 464 G HA2 0.669 4.631 3.960 0.003 0.000 0.168 464 G HA3 0.669 4.631 3.960 0.003 0.000 0.168 464 G C -0.760 174.123 174.900 -0.028 0.000 1.145 464 G CA -1.189 43.894 45.100 -0.028 0.000 0.855 464 G HN 0.386 nan 8.290 nan 0.000 0.629 465 I N 0.838 121.388 120.570 -0.033 0.000 2.696 465 I HA 0.239 4.411 4.170 0.003 0.000 0.284 465 I C 0.112 176.198 176.117 -0.052 0.000 1.129 465 I CA 0.223 61.507 61.300 -0.025 0.000 1.410 465 I CB 1.117 39.106 38.000 -0.018 0.000 1.399 465 I HN 0.125 nan 8.210 nan 0.000 0.579 466 K N 5.800 126.157 120.400 -0.071 0.000 2.292 466 K HA 0.570 4.892 4.320 0.003 0.000 0.257 466 K C -1.145 175.273 176.600 -0.303 0.000 0.940 466 K CA -0.710 55.452 56.287 -0.210 0.000 0.811 466 K CB 1.866 34.200 32.500 -0.276 0.000 1.120 466 K HN 0.336 nan 8.250 nan 0.000 0.428 467 I N 3.734 124.101 120.570 -0.338 0.000 2.404 467 I HA 0.241 4.413 4.170 0.003 0.000 0.293 467 I C -0.743 175.139 176.117 -0.393 0.000 0.992 467 I CA -0.756 60.367 61.300 -0.295 0.000 1.149 467 I CB 1.061 38.961 38.000 -0.166 0.000 1.315 467 I HN 0.545 nan 8.210 nan 0.000 0.446 468 Y N 5.024 125.277 120.300 -0.078 0.000 2.369 468 Y HA 0.399 4.951 4.550 0.003 0.000 0.337 468 Y C 0.291 176.155 175.900 -0.060 0.000 0.961 468 Y CA -0.853 57.229 58.100 -0.030 0.000 1.186 468 Y CB 1.384 39.819 38.460 -0.043 0.000 1.139 468 Y HN 0.182 nan 8.280 nan 0.000 0.494 469 V N 4.179 124.158 119.914 0.108 0.000 2.432 469 V HA 0.279 4.400 4.120 0.003 0.000 0.275 469 V C 0.255 176.388 176.094 0.064 0.000 1.043 469 V CA -0.733 61.589 62.300 0.037 0.000 0.925 469 V CB 0.939 32.777 31.823 0.026 0.000 0.985 469 V HN 0.904 nan 8.190 nan 0.000 0.466 470 S N 2.914 118.626 115.700 0.021 0.000 2.661 470 S HA 0.213 4.685 4.470 0.003 0.000 0.265 470 S C 0.861 175.470 174.600 0.015 0.000 1.225 470 S CA -0.611 57.601 58.200 0.020 0.000 0.986 470 S CB 0.709 63.909 63.200 0.000 0.000 1.008 470 S HN 0.681 nan 8.310 nan 0.000 0.565 471 D N 1.520 121.928 120.400 0.012 0.000 2.190 471 D HA -0.133 4.509 4.640 0.003 0.000 0.200 471 D C 0.842 177.145 176.300 0.005 0.000 0.992 471 D CA 1.643 55.649 54.000 0.010 0.000 0.854 471 D CB -0.416 40.387 40.800 0.006 0.000 0.936 471 D HN 0.819 nan 8.370 nan 0.000 0.462 472 D N -0.897 119.502 120.400 -0.003 0.000 2.370 472 D HA 0.157 4.799 4.640 0.003 0.000 0.230 472 D C 1.377 177.664 176.300 -0.021 0.000 1.143 472 D CA 0.355 54.350 54.000 -0.007 0.000 0.834 472 D CB -0.279 40.518 40.800 -0.005 0.000 0.944 472 D HN 0.174 nan 8.370 nan 0.000 0.504 473 G N 0.424 109.208 108.800 -0.026 0.000 2.166 473 G HA2 -0.357 3.605 3.960 0.003 0.000 0.260 473 G HA3 -0.357 3.605 3.960 0.003 0.000 0.260 473 G C 0.207 175.047 174.900 -0.101 0.000 0.986 473 G CA 0.332 45.395 45.100 -0.062 0.000 0.683 473 G HN 0.470 nan 8.290 nan 0.000 0.527 474 K N 0.315 120.674 120.400 -0.068 0.000 2.174 474 K HA 0.714 5.035 4.320 0.003 0.000 0.275 474 K C 0.221 176.770 176.600 -0.085 0.000 1.015 474 K CA 0.303 56.547 56.287 -0.071 0.000 0.933 474 K CB 1.430 33.910 32.500 -0.035 0.000 1.025 474 K HN 0.654 nan 8.250 nan 0.000 0.463 475 A N 2.002 124.754 122.820 -0.112 0.000 2.549 475 A HA 0.317 4.639 4.320 0.003 0.000 0.297 475 A C -1.864 175.546 177.584 -0.289 0.000 1.061 475 A CA -0.700 51.199 52.037 -0.230 0.000 0.690 475 A CB 1.041 19.798 19.000 -0.406 0.000 1.287 475 A HN 0.831 nan 8.150 nan 0.000 0.402 476 H N 0.237 119.069 119.070 -0.396 0.000 2.473 476 H HA 0.712 5.270 4.556 0.003 0.000 0.327 476 H C -1.599 173.451 175.328 -0.463 0.000 1.105 476 H CA -0.249 55.632 56.048 -0.279 0.000 1.280 476 H CB 0.491 30.170 29.762 -0.138 0.000 1.450 476 H HN 0.413 nan 8.280 nan 0.000 0.492 477 F N 2.436 122.113 119.950 -0.456 0.000 2.529 477 F HA 0.334 4.863 4.527 0.003 0.000 0.320 477 F C -0.370 175.318 175.800 -0.187 0.000 1.118 477 F CA -0.780 57.128 58.000 -0.154 0.000 0.915 477 F CB 2.030 41.102 39.000 0.120 0.000 1.161 477 F HN 0.555 nan 8.300 nan 0.000 0.445 478 S N 3.774 119.559 115.700 0.142 0.000 2.707 478 S HA 0.810 5.282 4.470 0.003 0.000 0.312 478 S C -1.040 173.684 174.600 0.207 0.000 1.116 478 S CA -0.569 57.731 58.200 0.167 0.000 1.078 478 S CB 0.581 63.861 63.200 0.132 0.000 0.997 478 S HN 0.527 nan 8.310 nan 0.000 0.477 479 I N 2.626 123.360 120.570 0.273 0.000 2.439 479 I HA 0.361 4.533 4.170 0.003 0.000 0.283 479 I C 0.321 176.522 176.117 0.141 0.000 1.023 479 I CA -0.550 60.839 61.300 0.149 0.000 1.100 479 I CB 1.987 40.015 38.000 0.046 0.000 1.238 479 I HN 0.726 nan 8.210 nan 0.000 0.445 480 S N 4.638 120.396 115.700 0.098 0.000 2.576 480 S HA 0.079 4.551 4.470 0.003 0.000 0.276 480 S C 1.413 176.049 174.600 0.060 0.000 1.339 480 S CA -0.511 57.743 58.200 0.089 0.000 1.039 480 S CB 0.582 63.826 63.200 0.073 0.000 0.902 480 S HN 0.757 nan 8.310 nan 0.000 0.516 481 N N 2.455 121.189 118.700 0.057 0.000 2.573 481 N HA -0.103 4.639 4.740 0.003 0.000 0.187 481 N C 1.060 176.587 175.510 0.028 0.000 1.107 481 N CA 1.008 54.070 53.050 0.020 0.000 0.918 481 N CB -0.421 38.075 38.487 0.015 0.000 0.966 481 N HN 0.581 nan 8.380 nan 0.000 0.448 482 S N -1.388 114.336 115.700 0.041 0.000 2.557 482 S HA 0.498 4.970 4.470 0.003 0.000 0.223 482 S C 0.725 175.344 174.600 0.030 0.000 0.969 482 S CA -0.540 57.681 58.200 0.036 0.000 0.927 482 S CB 0.005 63.229 63.200 0.040 0.000 0.806 482 S HN 0.466 nan 8.310 nan 0.000 0.489 483 A N 1.638 124.476 122.820 0.030 0.000 2.462 483 A HA 0.380 4.702 4.320 0.003 0.000 0.243 483 A C 1.274 178.870 177.584 0.020 0.000 1.076 483 A CA 0.016 52.065 52.037 0.021 0.000 0.773 483 A CB 0.017 19.027 19.000 0.017 0.000 1.010 483 A HN 0.486 nan 8.150 nan 0.000 0.493 484 E N 1.146 121.350 120.200 0.007 0.000 2.049 484 E HA -0.177 4.175 4.350 0.003 0.000 0.198 484 E C -0.288 176.328 176.600 0.026 0.000 1.007 484 E CA 1.990 58.394 56.400 0.006 0.000 0.809 484 E CB 0.112 29.802 29.700 -0.017 0.000 0.749 484 E HN 0.685 nan 8.360 nan 0.000 0.450 485 D N 0.225 120.627 120.400 0.004 0.000 2.454 485 D HA 0.121 4.763 4.640 0.003 0.000 0.247 485 D C -2.208 174.115 176.300 0.039 0.000 1.129 485 D CA -1.478 52.541 54.000 0.031 0.000 0.877 485 D CB 1.529 42.236 40.800 -0.156 0.000 1.082 485 D HN 0.172 nan 8.370 nan 0.000 0.537 486 P HA 0.062 nan 4.420 nan 0.000 0.269 486 P C -0.704 176.705 177.300 0.181 0.000 1.601 486 P CA -0.077 63.097 63.100 0.124 0.000 0.831 486 P CB -0.797 30.954 31.700 0.086 0.000 1.688 487 F N -1.741 118.106 119.950 -0.171 0.000 2.631 487 F HA 0.666 5.195 4.527 0.003 0.000 0.308 487 F C -1.413 174.176 175.800 -0.351 0.000 1.097 487 F CA -2.246 55.533 58.000 -0.367 0.000 0.952 487 F CB 0.774 39.462 39.000 -0.519 0.000 1.307 487 F HN -0.339 nan 8.300 nan 0.000 0.450 488 I N 2.266 122.590 120.570 -0.411 0.000 2.608 488 I HA 0.819 4.990 4.170 0.003 0.000 0.295 488 I C -0.779 175.117 176.117 -0.368 0.000 1.049 488 I CA -1.137 59.952 61.300 -0.352 0.000 1.063 488 I CB 2.126 40.042 38.000 -0.140 0.000 1.248 488 I HN 1.020 nan 8.210 nan 0.000 0.424 489 A N 7.318 129.991 122.820 -0.244 0.000 2.427 489 A HA 0.895 5.217 4.320 0.003 0.000 0.298 489 A C -0.964 176.656 177.584 0.059 0.000 1.036 489 A CA -0.459 51.486 52.037 -0.152 0.000 0.701 489 A CB 1.309 20.149 19.000 -0.266 0.000 1.250 489 A HN 0.700 nan 8.150 nan 0.000 0.412 490 I N 0.008 120.687 120.570 0.181 0.000 2.769 490 I HA 0.925 5.097 4.170 0.003 0.000 0.298 490 I C -0.645 175.595 176.117 0.204 0.000 1.128 490 I CA -0.945 60.429 61.300 0.123 0.000 1.031 490 I CB 2.361 40.371 38.000 0.016 0.000 1.235 490 I HN 0.945 nan 8.210 nan 0.000 0.423 491 H N 2.706 121.875 119.070 0.164 0.000 2.942 491 H HA 0.762 5.319 4.556 0.003 0.000 0.316 491 H C 0.493 175.924 175.328 0.172 0.000 1.323 491 H CA -0.415 55.653 56.048 0.034 0.000 1.144 491 H CB 1.207 30.844 29.762 -0.209 0.000 1.866 491 H HN 0.631 nan 8.280 nan 0.000 0.545 492 A N 0.004 122.993 122.820 0.281 0.000 1.986 492 A HA -0.180 4.142 4.320 0.003 0.000 0.220 492 A C 1.519 179.202 177.584 0.165 0.000 1.171 492 A CA 1.925 54.095 52.037 0.223 0.000 0.640 492 A CB -0.638 18.431 19.000 0.115 0.000 0.811 492 A HN 0.693 nan 8.150 nan 0.000 0.451 493 E N -0.242 120.144 120.200 0.309 0.000 2.479 493 E HA 0.010 4.361 4.350 0.003 0.000 0.193 493 E C 1.530 178.140 176.600 0.016 0.000 1.049 493 E CA 0.829 57.339 56.400 0.182 0.000 0.870 493 E CB 0.014 29.861 29.700 0.245 0.000 0.944 493 E HN 0.713 nan 8.360 nan 0.000 0.492 494 S N -0.651 114.923 115.700 -0.210 0.000 2.554 494 S HA 0.153 4.625 4.470 0.003 0.000 0.226 494 S C 0.766 175.257 174.600 -0.182 0.000 0.980 494 S CA -0.422 57.623 58.200 -0.259 0.000 0.939 494 S CB 0.373 63.282 63.200 -0.487 0.000 0.832 494 S HN -0.072 nan 8.310 nan 0.000 0.486 495 K N 1.689 121.936 120.400 -0.255 0.000 2.270 495 K HA 0.366 4.687 4.320 0.003 0.000 0.276 495 K C -0.194 176.193 176.600 -0.356 0.000 1.023 495 K CA -0.464 55.464 56.287 -0.599 0.000 0.955 495 K CB 0.513 32.499 32.500 -0.858 0.000 0.975 495 K HN 0.335 nan 8.250 nan 0.000 0.471 496 L N 0.000 121.016 121.223 -0.346 0.000 2.949 496 L HA 0.000 4.342 4.340 0.003 0.000 0.249 496 L CA 0.000 54.717 54.840 -0.206 0.000 0.813 496 L CB 0.000 41.960 42.059 -0.166 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502