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 2j58_1_A DATA FIRST_RESID 22 DATA SEQUENCE TIIPGQGLNS LRKNVVELPD SDYDLDKLVN VYPXTPGLID QLRPEPVIAR DATA SEQUENCE SNPQLDNLLK SYEYRIGVGD VLXVTVWDHP ELTTPAGQYR SASDTGNWVN DATA SEQUENCE SDGTIFYPYI GKVQVAGKTV SQVRQDITSR LTTYIESPQV DVSIAAFRSQ DATA SEQUENCE KVYVTGEVAN SGKQAITNIP LTVXDAINAA GGLAADADWR NVVLTHNGKD DATA SEQUENCE TKISLYALXQ KGDLTQNHLL YHGDILFIPS NDDLKVFVXG EVGKQSTLKX DATA SEQUENCE DRSGXTLAEA LGNAEGISQE XSDATGIFVV RQLKGDRTGK IADIYQLNAQ DATA SEQUENCE DASAXVLGTE FQLQPYDIVY VTTAPLVRWN RVISQLVPTI SGVHDXTETV DATA SEQUENCE RYIKR 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.699 174.700 -0.001 0.000 1.109 22 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 22 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 23 I N 1.356 121.925 120.570 -0.002 0.000 2.899 23 I HA 0.324 4.495 4.170 0.000 0.000 0.257 23 I C 0.387 176.503 176.117 -0.002 0.000 1.115 23 I CA 0.172 61.471 61.300 -0.002 0.000 1.451 23 I CB 0.222 38.221 38.000 -0.002 0.000 1.251 23 I HN 0.490 nan 8.210 nan 0.000 0.456 24 I N 3.144 123.713 120.570 -0.003 0.000 2.396 24 I HA 0.164 4.334 4.170 0.000 0.000 0.289 24 I C -2.116 174.000 176.117 -0.003 0.000 1.056 24 I CA -1.653 59.645 61.300 -0.003 0.000 1.365 24 I CB 0.066 38.063 38.000 -0.004 0.000 1.407 24 I HN -0.055 nan 8.210 nan 0.000 0.509 25 P HA 0.377 nan 4.420 nan 0.000 0.274 25 P C 0.364 177.663 177.300 -0.002 0.000 1.237 25 P CA 0.183 63.282 63.100 -0.002 0.000 0.793 25 P CB 0.733 32.433 31.700 -0.001 0.000 0.977 26 G N 0.927 109.727 108.800 -0.001 0.000 2.642 26 G HA2 -0.152 3.808 3.960 0.000 0.000 0.231 26 G HA3 -0.152 3.808 3.960 0.000 0.000 0.231 26 G C -1.102 173.797 174.900 -0.002 0.000 1.338 26 G CA -0.606 44.493 45.100 -0.001 0.000 0.883 26 G HN 0.629 nan 8.290 nan 0.000 0.570 27 Q N -0.722 119.077 119.800 -0.002 0.000 2.359 27 Q HA 0.681 5.021 4.340 0.000 0.000 0.275 27 Q C 0.391 176.390 176.000 -0.003 0.000 1.082 27 Q CA -0.405 55.397 55.803 -0.002 0.000 0.849 27 Q CB 2.099 30.836 28.738 -0.001 0.000 1.377 27 Q HN 1.303 nan 8.270 nan 0.000 0.452 28 G N 0.017 108.815 108.800 -0.003 0.000 2.788 28 G HA2 0.748 4.708 3.960 0.000 0.000 0.293 28 G HA3 0.748 4.708 3.960 0.000 0.000 0.293 28 G C -1.927 172.971 174.900 -0.004 0.000 1.392 28 G CA -0.562 44.535 45.100 -0.004 0.000 0.810 28 G HN 0.446 nan 8.290 nan 0.000 0.508 29 L N 1.387 122.607 121.223 -0.004 0.000 2.845 29 L HA 0.320 4.660 4.340 0.000 0.000 0.253 29 L C -1.326 175.541 176.870 -0.004 0.000 0.959 29 L CA -0.736 54.102 54.840 -0.004 0.000 1.001 29 L CB 1.379 43.435 42.059 -0.004 0.000 1.374 29 L HN 0.962 nan 8.230 nan 0.000 0.469 30 N N 0.379 119.076 118.700 -0.004 0.000 2.545 30 N HA 0.521 5.261 4.740 0.000 0.000 0.289 30 N C 0.145 175.652 175.510 -0.004 0.000 1.279 30 N CA -0.279 52.768 53.050 -0.005 0.000 0.824 30 N CB 1.794 40.278 38.487 -0.005 0.000 1.395 30 N HN 0.202 nan 8.380 nan 0.000 0.526 31 S N -0.639 115.059 115.700 -0.004 0.000 2.557 31 S HA 0.118 4.588 4.470 0.000 0.000 0.223 31 S C 1.231 175.829 174.600 -0.003 0.000 0.969 31 S CA -0.401 57.798 58.200 -0.003 0.000 0.927 31 S CB -0.480 62.719 63.200 -0.002 0.000 0.806 31 S HN 0.440 nan 8.310 nan 0.000 0.489 32 L N 1.972 123.192 121.223 -0.004 0.000 2.058 32 L HA -0.152 4.188 4.340 0.000 0.000 0.226 32 L C 2.489 179.357 176.870 -0.003 0.000 1.089 32 L CA 1.991 56.829 54.840 -0.004 0.000 0.799 32 L CB -0.448 41.609 42.059 -0.004 0.000 0.900 32 L HN 0.388 nan 8.230 nan 0.000 0.442 33 R N -1.449 119.049 120.500 -0.003 0.000 2.468 33 R HA 0.154 4.495 4.340 0.000 0.000 0.280 33 R C 0.024 176.323 176.300 -0.002 0.000 0.963 33 R CA -0.127 55.972 56.100 -0.003 0.000 1.083 33 R CB 0.327 30.625 30.300 -0.003 0.000 1.200 33 R HN 0.268 nan 8.270 nan 0.000 0.541 34 K N 0.948 121.347 120.400 -0.002 0.000 2.087 34 K HA 0.128 4.448 4.320 0.000 0.000 0.255 34 K C -0.161 176.438 176.600 -0.002 0.000 0.988 34 K CA -0.590 55.696 56.287 -0.002 0.000 0.915 34 K CB 1.022 33.521 32.500 -0.002 0.000 1.043 34 K HN -0.012 nan 8.250 nan 0.000 0.457 35 N N 2.071 120.770 118.700 -0.002 0.000 2.400 35 N HA 0.013 4.753 4.740 0.000 0.000 0.267 35 N C -0.962 174.547 175.510 -0.001 0.000 1.208 35 N CA -0.205 52.844 53.050 -0.001 0.000 0.951 35 N CB 0.467 38.953 38.487 -0.002 0.000 1.227 35 N HN 0.156 nan 8.380 nan 0.000 0.488 36 V N 4.678 124.592 119.914 -0.000 0.000 2.389 36 V HA 0.091 4.211 4.120 0.000 0.000 0.264 36 V C 0.495 176.591 176.094 0.002 0.000 1.049 36 V CA -0.561 61.740 62.300 0.001 0.000 0.932 36 V CB 1.093 32.917 31.823 0.002 0.000 1.011 36 V HN 0.300 nan 8.190 nan 0.000 0.475 37 V N 4.915 124.830 119.914 0.002 0.000 2.530 37 V HA 0.190 4.310 4.120 0.000 0.000 0.282 37 V C 0.415 176.512 176.094 0.004 0.000 1.048 37 V CA -0.501 61.800 62.300 0.002 0.000 0.997 37 V CB 1.396 33.218 31.823 -0.001 0.000 0.987 37 V HN 1.034 nan 8.190 nan 0.000 0.477 38 E N 5.745 125.948 120.200 0.004 0.000 2.290 38 E HA 0.410 4.760 4.350 0.000 0.000 0.277 38 E C -1.057 175.546 176.600 0.006 0.000 1.035 38 E CA -0.097 56.307 56.400 0.007 0.000 0.873 38 E CB 0.661 30.365 29.700 0.006 0.000 1.029 38 E HN 0.595 nan 8.360 nan 0.000 0.419 39 L N 6.030 127.260 121.223 0.011 0.000 2.331 39 L HA 0.381 4.721 4.340 0.000 0.000 0.275 39 L C -1.610 175.267 176.870 0.012 0.000 1.022 39 L CA -2.548 52.296 54.840 0.006 0.000 0.812 39 L CB 1.630 43.691 42.059 0.003 0.000 1.257 39 L HN 0.564 nan 8.230 nan 0.000 0.435 40 P HA -0.185 nan 4.420 nan 0.000 0.218 40 P C 0.261 177.574 177.300 0.021 0.000 1.146 40 P CA 1.267 64.372 63.100 0.009 0.000 0.820 40 P CB 0.047 31.748 31.700 0.002 0.000 0.778 41 D N -2.622 117.792 120.400 0.025 0.000 2.501 41 D HA 0.113 4.753 4.640 0.000 0.000 0.226 41 D C 0.971 177.340 176.300 0.115 0.000 1.198 41 D CA -0.145 53.890 54.000 0.058 0.000 0.830 41 D CB -0.554 40.263 40.800 0.028 0.000 1.014 41 D HN -0.094 nan 8.370 nan 0.000 0.496 42 S N 1.277 117.027 115.700 0.084 0.000 2.392 42 S HA -0.208 4.262 4.470 0.000 0.000 0.232 42 S C 1.076 175.752 174.600 0.127 0.000 1.041 42 S CA 1.818 60.080 58.200 0.103 0.000 1.026 42 S CB -0.282 62.949 63.200 0.052 0.000 0.845 42 S HN 0.615 nan 8.310 nan 0.000 0.465 43 D N 0.602 121.053 120.400 0.086 0.000 2.413 43 D HA 0.005 4.645 4.640 0.000 0.000 0.237 43 D C 0.282 176.599 176.300 0.028 0.000 1.171 43 D CA -0.589 53.431 54.000 0.033 0.000 0.839 43 D CB -1.248 39.560 40.800 0.014 0.000 0.950 43 D HN 0.612 nan 8.370 nan 0.000 0.499 44 Y N -0.233 120.057 120.300 -0.016 0.000 2.497 44 Y HA 0.327 4.877 4.550 0.000 0.000 0.334 44 Y C -0.142 175.746 175.900 -0.020 0.000 1.199 44 Y CA -0.941 57.149 58.100 -0.017 0.000 1.425 44 Y CB 0.690 39.139 38.460 -0.017 0.000 1.291 44 Y HN -0.206 nan 8.280 nan 0.000 0.562 45 D N 5.294 125.616 120.400 -0.130 0.000 2.454 45 D HA 0.069 4.709 4.640 0.000 0.000 0.225 45 D C 0.331 176.556 176.300 -0.125 0.000 1.081 45 D CA -0.483 53.394 54.000 -0.206 0.000 0.864 45 D CB 1.192 41.938 40.800 -0.090 0.000 1.040 45 D HN 0.779 nan 8.370 nan 0.000 0.517 46 L N 4.132 125.207 121.223 -0.247 0.000 2.012 46 L HA -0.133 4.207 4.340 0.000 0.000 0.210 46 L C 1.352 178.213 176.870 -0.016 0.000 1.073 46 L CA 1.899 56.720 54.840 -0.031 0.000 0.748 46 L CB -0.275 41.746 42.059 -0.063 0.000 0.891 46 L HN 0.339 nan 8.230 nan 0.000 0.431 47 D N -0.099 120.265 120.400 -0.061 0.000 2.228 47 D HA -0.209 4.431 4.640 0.000 0.000 0.203 47 D C 1.862 178.145 176.300 -0.028 0.000 0.988 47 D CA 1.283 55.255 54.000 -0.047 0.000 0.864 47 D CB -0.077 40.689 40.800 -0.056 0.000 0.928 47 D HN 0.501 nan 8.370 nan 0.000 0.469 48 K N -0.161 120.229 120.400 -0.016 0.000 2.426 48 K HA 0.153 4.473 4.320 0.000 0.000 0.193 48 K C 1.327 177.934 176.600 0.012 0.000 1.028 48 K CA 0.052 56.336 56.287 -0.005 0.000 1.047 48 K CB 0.664 33.162 32.500 -0.002 0.000 0.821 48 K HN 0.168 nan 8.250 nan 0.000 0.513 49 L N 1.309 122.549 121.223 0.029 0.000 2.769 49 L HA 0.157 4.497 4.340 0.000 0.000 0.240 49 L C -0.013 176.875 176.870 0.030 0.000 1.163 49 L CA -0.381 54.486 54.840 0.045 0.000 0.962 49 L CB 0.823 42.940 42.059 0.095 0.000 1.258 49 L HN -0.123 nan 8.230 nan 0.000 0.513 50 V N -4.205 115.713 119.914 0.008 0.000 3.049 50 V HA 0.606 4.726 4.120 0.000 0.000 0.309 50 V C -1.093 174.980 176.094 -0.034 0.000 1.148 50 V CA -0.799 61.499 62.300 -0.003 0.000 0.990 50 V CB 2.353 34.170 31.823 -0.010 0.000 1.039 50 V HN 0.007 nan 8.190 nan 0.000 0.430 51 N N 1.576 120.249 118.700 -0.045 0.000 2.362 51 N HA 0.669 5.409 4.740 0.000 0.000 0.298 51 N C -0.891 174.510 175.510 -0.182 0.000 1.048 51 N CA -0.317 52.643 53.050 -0.151 0.000 0.858 51 N CB 2.145 40.520 38.487 -0.186 0.000 1.218 51 N HN 0.701 nan 8.380 nan 0.000 0.488 52 V N 3.098 122.873 119.914 -0.232 0.000 2.394 52 V HA 0.342 4.462 4.120 0.000 0.000 0.282 52 V C -0.803 175.120 176.094 -0.285 0.000 1.031 52 V CA -0.518 61.698 62.300 -0.139 0.000 0.881 52 V CB 0.086 31.898 31.823 -0.018 0.000 0.982 52 V HN 0.482 nan 8.190 nan 0.000 0.451 53 Y N 6.452 126.713 120.300 -0.065 0.000 2.335 53 Y HA 0.482 5.032 4.550 0.000 0.000 0.338 53 Y C -1.792 174.152 175.900 0.073 0.000 0.977 53 Y CA -2.488 55.621 58.100 0.015 0.000 1.114 53 Y CB 1.686 40.181 38.460 0.058 0.000 1.182 53 Y HN 0.479 nan 8.280 nan 0.000 0.463 57 P HA 0.023 nan 4.420 nan 0.000 0.216 57 P C 1.820 179.145 177.300 0.043 0.000 1.153 57 P CA 1.870 64.993 63.100 0.038 0.000 0.858 57 P CB -0.447 31.270 31.700 0.027 0.000 0.789 58 G N -0.348 108.481 108.800 0.048 0.000 2.432 58 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 58 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 58 G C 1.462 176.398 174.900 0.060 0.000 1.135 58 G CA 0.483 45.613 45.100 0.050 0.000 0.767 58 G HN 0.226 nan 8.290 nan 0.000 0.550 59 L N 0.667 121.940 121.223 0.084 0.000 2.027 59 L HA 0.024 4.364 4.340 0.000 0.000 0.206 59 L C 2.579 179.491 176.870 0.071 0.000 1.074 59 L CA 1.229 56.130 54.840 0.101 0.000 0.745 59 L CB -0.319 41.838 42.059 0.164 0.000 0.898 59 L HN 0.063 nan 8.230 nan 0.000 0.433 60 I N 0.128 120.744 120.570 0.077 0.000 2.151 60 I HA -0.313 3.857 4.170 0.000 0.000 0.243 60 I C 2.208 178.328 176.117 0.005 0.000 1.080 60 I CA 1.469 62.800 61.300 0.052 0.000 1.339 60 I CB -1.585 36.451 38.000 0.060 0.000 1.039 60 I HN 0.336 nan 8.210 nan 0.000 0.409 61 D N 0.109 120.517 120.400 0.013 0.000 2.144 61 D HA -0.227 4.413 4.640 0.000 0.000 0.199 61 D C 2.161 178.457 176.300 -0.008 0.000 0.984 61 D CA 1.027 55.028 54.000 0.001 0.000 0.834 61 D CB -0.247 40.559 40.800 0.010 0.000 0.955 61 D HN 0.514 nan 8.370 nan 0.000 0.465 62 Q N 0.083 119.883 119.800 -0.000 0.000 2.167 62 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 62 Q C 1.888 177.865 176.000 -0.038 0.000 0.970 62 Q CA 0.817 56.615 55.803 -0.007 0.000 0.855 62 Q CB 0.049 28.793 28.738 0.011 0.000 0.911 62 Q HN 0.282 nan 8.270 nan 0.000 0.438 63 L N 0.197 121.381 121.223 -0.065 0.000 2.529 63 L HA 0.196 4.536 4.340 0.000 0.000 0.223 63 L C 1.086 177.871 176.870 -0.140 0.000 1.113 63 L CA -0.233 54.528 54.840 -0.131 0.000 0.861 63 L CB 0.034 41.955 42.059 -0.230 0.000 1.012 63 L HN 0.082 nan 8.230 nan 0.000 0.461 64 R N 2.366 122.809 120.500 -0.096 0.000 2.538 64 R HA 0.083 4.423 4.340 0.000 0.000 0.282 64 R C -1.985 174.272 176.300 -0.072 0.000 1.009 64 R CA -1.211 54.839 56.100 -0.084 0.000 1.063 64 R CB 0.403 30.673 30.300 -0.050 0.000 0.945 64 R HN -0.070 nan 8.270 nan 0.000 0.414 65 P HA 0.057 nan 4.420 nan 0.000 0.275 65 P C -0.994 176.286 177.300 -0.033 0.000 1.228 65 P CA -0.161 62.905 63.100 -0.057 0.000 0.786 65 P CB 0.705 32.369 31.700 -0.061 0.000 0.927 66 E N 2.475 122.660 120.200 -0.025 0.000 2.413 66 E HA 0.102 4.452 4.350 0.000 0.000 0.263 66 E C -1.792 174.803 176.600 -0.007 0.000 1.015 66 E CA -1.024 55.367 56.400 -0.016 0.000 0.916 66 E CB -0.370 29.322 29.700 -0.015 0.000 0.947 66 E HN 0.382 nan 8.360 nan 0.000 0.440 67 P HA -0.007 nan 4.420 nan 0.000 0.269 67 P C -1.141 176.157 177.300 -0.003 0.000 1.209 67 P CA -0.148 62.954 63.100 0.002 0.000 0.776 67 P CB 0.536 32.234 31.700 -0.003 0.000 0.876 68 V N 4.340 124.255 119.914 0.002 0.000 2.383 68 V HA 0.291 4.411 4.120 0.000 0.000 0.275 68 V C 0.639 176.696 176.094 -0.062 0.000 1.036 68 V CA -0.316 61.965 62.300 -0.032 0.000 0.889 68 V CB 0.190 31.989 31.823 -0.040 0.000 0.985 68 V HN 0.415 nan 8.190 nan 0.000 0.459 69 I N 2.211 122.746 120.570 -0.059 0.000 2.863 69 I HA 0.938 5.108 4.170 0.000 0.000 0.311 69 I C 0.417 176.490 176.117 -0.074 0.000 1.026 69 I CA -0.965 60.299 61.300 -0.060 0.000 1.077 69 I CB 1.766 39.741 38.000 -0.041 0.000 1.262 69 I HN 0.534 nan 8.210 nan 0.000 0.461 70 A N 3.686 126.464 122.820 -0.069 0.000 2.451 70 A HA 0.522 4.842 4.320 0.000 0.000 0.266 70 A C -0.022 177.526 177.584 -0.060 0.000 1.119 70 A CA -0.204 51.790 52.037 -0.072 0.000 0.786 70 A CB -0.188 18.774 19.000 -0.063 0.000 1.061 70 A HN 0.786 nan 8.150 nan 0.000 0.503 71 R N 1.832 122.293 120.500 -0.065 0.000 2.561 71 R HA 0.484 4.824 4.340 0.000 0.000 0.297 71 R C 0.198 176.461 176.300 -0.061 0.000 0.969 71 R CA -0.238 55.828 56.100 -0.057 0.000 0.879 71 R CB 2.076 32.343 30.300 -0.056 0.000 1.178 71 R HN 0.878 nan 8.270 nan 0.000 0.445 72 S N 1.123 116.792 115.700 -0.052 0.000 2.655 72 S HA 0.289 4.759 4.470 0.000 0.000 0.265 72 S C 0.054 174.620 174.600 -0.057 0.000 1.240 72 S CA -0.669 57.499 58.200 -0.054 0.000 0.986 72 S CB 0.939 64.113 63.200 -0.044 0.000 0.985 72 S HN 0.577 nan 8.310 nan 0.000 0.562 73 N N 0.852 119.516 118.700 -0.060 0.000 2.762 73 N HA 0.406 5.146 4.740 0.000 0.000 0.252 73 N C -2.470 173.010 175.510 -0.049 0.000 1.269 73 N CA -2.178 50.833 53.050 -0.066 0.000 0.799 73 N CB 1.328 39.757 38.487 -0.097 0.000 1.173 73 N HN 0.239 nan 8.380 nan 0.000 0.516 74 P HA -0.051 nan 4.420 nan 0.000 0.219 74 P C 0.937 178.228 177.300 -0.016 0.000 1.150 74 P CA 1.118 64.204 63.100 -0.023 0.000 0.814 74 P CB 0.663 32.353 31.700 -0.017 0.000 0.787 75 Q N -0.698 119.092 119.800 -0.016 0.000 2.050 75 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 75 Q C 2.097 178.097 176.000 -0.000 0.000 0.980 75 Q CA 1.130 56.931 55.803 -0.002 0.000 0.840 75 Q CB -1.327 27.412 28.738 0.003 0.000 0.898 75 Q HN 0.157 nan 8.270 nan 0.000 0.424 76 L N 0.727 121.936 121.223 -0.023 0.000 2.046 76 L HA -0.182 4.158 4.340 0.000 0.000 0.208 76 L C 1.242 178.097 176.870 -0.024 0.000 1.077 76 L CA 1.920 56.742 54.840 -0.030 0.000 0.747 76 L CB -0.577 41.438 42.059 -0.073 0.000 0.896 76 L HN 0.138 nan 8.230 nan 0.000 0.432 77 D N -0.272 120.111 120.400 -0.028 0.000 2.123 77 D HA -0.185 4.455 4.640 0.000 0.000 0.196 77 D C 1.898 178.197 176.300 -0.002 0.000 0.992 77 D CA 1.197 55.184 54.000 -0.022 0.000 0.833 77 D CB -0.294 40.491 40.800 -0.024 0.000 0.954 77 D HN 0.398 nan 8.370 nan 0.000 0.455 78 N N 0.265 118.969 118.700 0.006 0.000 2.120 78 N HA -0.105 4.635 4.740 0.000 0.000 0.188 78 N C 1.763 177.297 175.510 0.041 0.000 1.024 78 N CA 0.331 53.394 53.050 0.021 0.000 0.852 78 N CB -0.431 38.068 38.487 0.020 0.000 1.003 78 N HN 0.104 nan 8.380 nan 0.000 0.424 79 L N 1.032 122.284 121.223 0.048 0.000 2.127 79 L HA -0.053 4.287 4.340 0.000 0.000 0.211 79 L C 2.110 179.041 176.870 0.102 0.000 1.089 79 L CA 1.115 56.006 54.840 0.084 0.000 0.757 79 L CB -0.915 41.198 42.059 0.091 0.000 0.899 79 L HN 0.196 nan 8.230 nan 0.000 0.434 80 L N -1.494 119.757 121.223 0.047 0.000 2.072 80 L HA -0.185 4.155 4.340 0.000 0.000 0.205 80 L C 2.435 179.349 176.870 0.073 0.000 1.079 80 L CA 0.823 55.682 54.840 0.032 0.000 0.752 80 L CB -0.538 41.496 42.059 -0.042 0.000 0.906 80 L HN 0.143 nan 8.230 nan 0.000 0.436 81 K N 0.314 120.743 120.400 0.049 0.000 2.127 81 K HA -0.197 4.123 4.320 0.000 0.000 0.208 81 K C 1.872 178.515 176.600 0.072 0.000 1.047 81 K CA 1.977 58.293 56.287 0.048 0.000 0.927 81 K CB -0.146 32.373 32.500 0.032 0.000 0.716 81 K HN 0.370 nan 8.250 nan 0.000 0.450 82 S N -1.098 114.656 115.700 0.089 0.000 2.593 82 S HA 0.060 4.530 4.470 0.000 0.000 0.236 82 S C 0.024 174.689 174.600 0.108 0.000 0.991 82 S CA -0.828 57.421 58.200 0.082 0.000 0.963 82 S CB -0.202 63.032 63.200 0.057 0.000 0.865 82 S HN 0.244 nan 8.310 nan 0.000 0.488 83 Y N 2.832 123.146 120.300 0.023 0.000 2.811 83 Y HA 0.232 4.782 4.550 0.000 0.000 0.334 83 Y C 0.301 176.230 175.900 0.048 0.000 1.247 83 Y CA 0.628 58.746 58.100 0.029 0.000 1.526 83 Y CB 0.285 38.749 38.460 0.006 0.000 1.284 83 Y HN 0.379 nan 8.280 nan 0.000 0.586 84 E N 4.534 124.349 120.200 -0.641 0.000 2.314 84 E HA 0.142 4.492 4.350 0.000 0.000 0.272 84 E C -2.025 174.237 176.600 -0.564 0.000 0.884 84 E CA -1.091 55.067 56.400 -0.402 0.000 0.753 84 E CB 1.786 31.378 29.700 -0.181 0.000 1.213 84 E HN 0.609 nan 8.360 nan 0.000 0.432 85 Y N 2.592 122.713 120.300 -0.299 0.000 2.313 85 Y HA 0.375 4.925 4.550 0.000 0.000 0.332 85 Y C -0.583 175.296 175.900 -0.035 0.000 1.071 85 Y CA -0.295 57.732 58.100 -0.120 0.000 1.169 85 Y CB 0.718 39.237 38.460 0.099 0.000 1.192 85 Y HN 0.357 nan 8.280 nan 0.000 0.487 86 R N 6.816 126.840 120.500 -0.792 0.000 2.494 86 R HA 0.452 4.792 4.340 0.000 0.000 0.305 86 R C -0.865 175.040 176.300 -0.659 0.000 0.959 86 R CA -0.966 54.831 56.100 -0.505 0.000 0.864 86 R CB 1.766 31.900 30.300 -0.278 0.000 1.159 86 R HN 0.723 nan 8.270 nan 0.000 0.446 87 I N 1.343 121.784 120.570 -0.216 0.000 2.813 87 I HA 0.117 4.287 4.170 0.000 0.000 0.287 87 I C 1.028 177.100 176.117 -0.075 0.000 1.196 87 I CA 0.698 61.984 61.300 -0.022 0.000 1.421 87 I CB 0.645 38.676 38.000 0.053 0.000 1.365 87 I HN 0.697 nan 8.210 nan 0.000 0.591 88 G N 3.946 112.745 108.800 -0.001 0.000 2.660 88 G HA2 0.520 4.480 3.960 0.000 0.000 0.294 88 G HA3 0.520 4.480 3.960 0.000 0.000 0.294 88 G C -1.066 173.833 174.900 -0.002 0.000 1.369 88 G CA -0.674 44.411 45.100 -0.025 0.000 0.912 88 G HN 0.358 nan 8.290 nan 0.000 0.479 89 V N 1.194 121.098 119.914 -0.016 0.000 2.584 89 V HA 0.342 4.462 4.120 0.000 0.000 0.303 89 V C 1.718 177.794 176.094 -0.030 0.000 1.035 89 V CA 2.254 64.548 62.300 -0.009 0.000 1.172 89 V CB 0.380 32.200 31.823 -0.007 0.000 0.896 89 V HN 2.109 nan 8.190 nan 0.000 0.486 90 G N 3.713 112.480 108.800 -0.056 0.000 2.279 90 G HA2 -0.189 3.771 3.960 0.000 0.000 0.223 90 G HA3 -0.189 3.771 3.960 0.000 0.000 0.223 90 G C 0.026 174.800 174.900 -0.210 0.000 1.015 90 G CA 0.002 45.008 45.100 -0.157 0.000 0.621 90 G HN 0.660 nan 8.290 nan 0.000 0.506 91 D N 0.556 120.893 120.400 -0.104 0.000 2.419 91 D HA 0.391 5.031 4.640 0.000 0.000 0.236 91 D C 0.556 176.764 176.300 -0.154 0.000 1.165 91 D CA 0.467 54.397 54.000 -0.117 0.000 0.882 91 D CB 1.521 42.300 40.800 -0.035 0.000 1.201 91 D HN 0.269 nan 8.370 nan 0.000 0.443 92 V N 3.192 122.998 119.914 -0.180 0.000 2.384 92 V HA 0.212 4.332 4.120 0.000 0.000 0.287 92 V C 0.365 176.413 176.094 -0.077 0.000 1.020 92 V CA -0.794 61.458 62.300 -0.080 0.000 0.850 92 V CB 1.407 33.195 31.823 -0.058 0.000 0.987 92 V HN 0.294 nan 8.190 nan 0.000 0.436 96 T N 4.196 118.673 114.554 -0.129 0.000 2.767 96 T HA 0.627 4.977 4.350 0.000 0.000 0.284 96 T C -0.217 174.360 174.700 -0.206 0.000 0.973 96 T CA -0.491 61.439 62.100 -0.283 0.000 0.996 96 T CB 1.670 70.180 68.868 -0.596 0.000 0.927 96 T HN 0.428 nan 8.240 nan 0.000 0.456 97 V N 4.178 124.019 119.914 -0.121 0.000 2.326 97 V HA 0.271 4.391 4.120 0.000 0.000 0.281 97 V C -0.026 176.135 176.094 0.111 0.000 1.015 97 V CA -1.284 61.063 62.300 0.078 0.000 0.823 97 V CB 0.725 32.633 31.823 0.141 0.000 1.009 97 V HN 0.836 nan 8.190 nan 0.000 0.436 98 W N 3.406 124.777 121.300 0.119 0.000 2.193 98 W HA 0.098 4.758 4.660 0.000 0.000 0.338 98 W C 1.069 177.671 176.519 0.137 0.000 1.310 98 W CA 0.369 57.776 57.345 0.102 0.000 1.243 98 W CB 0.389 29.889 29.460 0.067 0.000 1.165 98 W HN 0.779 nan 8.180 nan 0.000 0.566 99 D N 0.628 121.171 120.400 0.239 0.000 3.079 99 D HA -0.221 4.419 4.640 0.000 0.000 0.214 99 D C -0.359 175.815 176.300 -0.211 0.000 1.145 99 D CA 1.366 55.386 54.000 0.033 0.000 0.958 99 D CB -1.289 39.523 40.800 0.020 0.000 1.117 99 D HN 0.541 nan 8.370 nan 0.000 0.416 100 H N -1.301 117.811 119.070 0.071 0.000 2.380 100 H HA 0.188 4.744 4.556 0.000 0.000 0.231 100 H C -1.701 173.642 175.328 0.025 0.000 1.415 100 H CA -1.090 54.992 56.048 0.057 0.000 1.433 100 H CB 1.076 30.888 29.762 0.084 0.000 1.544 100 H HN -0.042 nan 8.280 nan 0.000 0.503 101 P HA -0.157 nan 4.420 nan 0.000 0.222 101 P C 0.624 177.950 177.300 0.043 0.000 1.147 101 P CA 0.989 64.105 63.100 0.027 0.000 0.790 101 P CB 0.564 32.268 31.700 0.006 0.000 0.780 102 E N -0.120 120.125 120.200 0.074 0.000 2.204 102 E HA -0.072 4.278 4.350 0.000 0.000 0.194 102 E C 2.103 178.740 176.600 0.060 0.000 0.989 102 E CA 0.839 57.281 56.400 0.070 0.000 0.824 102 E CB -0.927 28.833 29.700 0.100 0.000 0.756 102 E HN 0.293 nan 8.360 nan 0.000 0.477 103 L N 0.036 121.317 121.223 0.095 0.000 2.221 103 L HA 0.034 4.374 4.340 0.000 0.000 0.202 103 L C 2.093 178.992 176.870 0.048 0.000 1.074 103 L CA 1.132 56.008 54.840 0.059 0.000 0.795 103 L CB -0.393 41.746 42.059 0.133 0.000 0.960 103 L HN 0.113 nan 8.230 nan 0.000 0.458 104 T N -0.833 113.749 114.554 0.047 0.000 2.777 104 T HA -0.103 4.247 4.350 0.000 0.000 0.266 104 T C 1.004 175.697 174.700 -0.011 0.000 1.040 104 T CA 1.771 63.869 62.100 -0.003 0.000 1.141 104 T CB -0.242 68.582 68.868 -0.072 0.000 0.868 104 T HN 0.393 nan 8.240 nan 0.000 0.444 105 T N -0.267 114.284 114.554 -0.006 0.000 3.410 105 T HA 0.326 4.676 4.350 0.000 0.000 0.328 105 T C -2.167 172.532 174.700 -0.002 0.000 1.567 105 T CA -1.352 60.744 62.100 -0.006 0.000 1.626 105 T CB 1.461 70.325 68.868 -0.007 0.000 0.939 105 T HN 0.070 nan 8.240 nan 0.000 0.656 106 P HA 0.075 nan 4.420 nan 0.000 0.221 106 P C 1.055 178.347 177.300 -0.013 0.000 1.150 106 P CA 0.556 63.645 63.100 -0.018 0.000 0.800 106 P CB 0.074 31.748 31.700 -0.044 0.000 0.787 107 A N -0.653 122.162 122.820 -0.007 0.000 2.460 107 A HA 0.581 4.901 4.320 0.000 0.000 0.258 107 A C 0.962 178.556 177.584 0.017 0.000 1.300 107 A CA 0.267 52.304 52.037 -0.000 0.000 0.913 107 A CB -0.700 18.299 19.000 -0.002 0.000 1.031 107 A HN 0.375 nan 8.150 nan 0.000 0.512 108 G N -0.961 107.850 108.800 0.018 0.000 2.685 108 G HA2 -0.145 3.815 3.960 0.000 0.000 0.387 108 G HA3 -0.145 3.815 3.960 0.000 0.000 0.387 108 G C -0.025 174.902 174.900 0.045 0.000 1.324 108 G CA 0.060 45.180 45.100 0.033 0.000 0.878 108 G HN 0.207 nan 8.290 nan 0.000 0.527 109 Q N -1.359 118.481 119.800 0.067 0.000 2.384 109 Q HA 0.316 4.656 4.340 0.000 0.000 0.207 109 Q C 1.836 177.889 176.000 0.089 0.000 0.904 109 Q CA 1.094 56.934 55.803 0.061 0.000 0.933 109 Q CB 0.165 28.939 28.738 0.061 0.000 1.077 109 Q HN 0.604 nan 8.270 nan 0.000 0.522 110 Y N 0.270 120.568 120.300 -0.004 0.000 2.301 110 Y HA 0.190 4.740 4.550 0.000 0.000 0.295 110 Y C 0.316 176.217 175.900 0.002 0.000 1.119 110 Y CA 0.355 58.455 58.100 -0.001 0.000 1.162 110 Y CB 0.502 38.962 38.460 -0.000 0.000 1.046 110 Y HN -0.160 nan 8.280 nan 0.000 0.538 111 R N 1.130 121.696 120.500 0.110 0.000 2.734 111 R HA 0.124 4.464 4.340 0.000 0.000 0.266 111 R C 0.594 176.876 176.300 -0.029 0.000 1.044 111 R CA 0.409 56.531 56.100 0.037 0.000 1.128 111 R CB 0.349 30.690 30.300 0.067 0.000 1.010 111 R HN 0.304 nan 8.270 nan 0.000 0.461 112 S N 1.112 116.790 115.700 -0.036 0.000 2.584 112 S HA 0.117 4.587 4.470 0.000 0.000 0.270 112 S C 1.226 175.821 174.600 -0.007 0.000 1.346 112 S CA -0.233 57.944 58.200 -0.038 0.000 1.018 112 S CB 1.576 64.759 63.200 -0.029 0.000 0.899 112 S HN 0.695 nan 8.310 nan 0.000 0.542 113 A N 1.843 124.655 122.820 -0.013 0.000 2.015 113 A HA -0.014 4.306 4.320 0.000 0.000 0.219 113 A C 2.385 179.982 177.584 0.022 0.000 1.163 113 A CA 1.614 53.650 52.037 -0.002 0.000 0.646 113 A CB -1.446 17.542 19.000 -0.020 0.000 0.806 113 A HN 1.311 nan 8.150 nan 0.000 0.448 114 S N -0.325 115.387 115.700 0.019 0.000 2.453 114 S HA -0.101 4.369 4.470 0.000 0.000 0.231 114 S C 1.124 175.791 174.600 0.112 0.000 1.005 114 S CA 1.162 59.387 58.200 0.042 0.000 0.949 114 S CB -0.256 62.951 63.200 0.011 0.000 0.774 114 S HN 0.473 nan 8.310 nan 0.000 0.510 115 D N 1.883 122.336 120.400 0.089 0.000 2.289 115 D HA 0.052 4.692 4.640 0.000 0.000 0.207 115 D C 1.551 177.909 176.300 0.097 0.000 0.966 115 D CA 1.577 55.643 54.000 0.109 0.000 0.868 115 D CB 0.069 40.910 40.800 0.068 0.000 0.943 115 D HN 0.730 nan 8.370 nan 0.000 0.514 116 T N -3.140 111.459 114.554 0.075 0.000 3.170 116 T HA 0.420 4.770 4.350 0.000 0.000 0.288 116 T C 0.900 175.634 174.700 0.057 0.000 0.992 116 T CA -0.415 61.711 62.100 0.044 0.000 0.909 116 T CB 0.739 69.621 68.868 0.023 0.000 1.133 116 T HN -0.022 nan 8.240 nan 0.000 0.530 117 G N 1.412 110.276 108.800 0.106 0.000 2.543 117 G HA2 0.526 4.486 3.960 0.000 0.000 0.290 117 G HA3 0.526 4.486 3.960 0.000 0.000 0.290 117 G C -0.812 174.196 174.900 0.180 0.000 1.310 117 G CA -1.135 44.036 45.100 0.117 0.000 1.025 117 G HN 0.440 nan 8.290 nan 0.000 0.502 118 N N -0.193 118.618 118.700 0.185 0.000 2.439 118 N HA 0.245 4.985 4.740 0.000 0.000 0.249 118 N C -1.048 174.652 175.510 0.317 0.000 1.003 118 N CA -0.481 52.700 53.050 0.218 0.000 0.942 118 N CB 1.053 39.656 38.487 0.193 0.000 1.115 118 N HN 0.387 nan 8.380 nan 0.000 0.505 119 W N 1.858 123.178 121.300 0.034 0.000 2.216 119 W HA 0.182 4.843 4.660 0.000 0.000 0.326 119 W C -0.091 176.447 176.519 0.031 0.000 1.319 119 W CA -0.957 56.402 57.345 0.022 0.000 1.213 119 W CB 0.247 29.719 29.460 0.020 0.000 1.171 119 W HN 0.129 nan 8.180 nan 0.000 0.557 120 V N 5.703 125.729 119.914 0.186 0.000 2.405 120 V HA 0.014 4.134 4.120 0.000 0.000 0.264 120 V C 0.435 176.609 176.094 0.133 0.000 1.048 120 V CA -0.616 61.757 62.300 0.121 0.000 0.966 120 V CB -0.816 31.038 31.823 0.052 0.000 1.015 120 V HN 0.464 nan 8.190 nan 0.000 0.477 121 N N 2.504 121.291 118.700 0.145 0.000 2.347 121 N HA 0.131 4.871 4.740 0.000 0.000 0.253 121 N C 1.525 177.085 175.510 0.084 0.000 1.274 121 N CA 0.271 53.404 53.050 0.137 0.000 0.941 121 N CB 0.441 39.005 38.487 0.128 0.000 1.200 121 N HN 0.714 nan 8.380 nan 0.000 0.514 122 S N -0.281 115.464 115.700 0.074 0.000 2.419 122 S HA -0.199 4.271 4.470 0.000 0.000 0.235 122 S C 1.101 175.723 174.600 0.036 0.000 1.019 122 S CA 1.436 59.665 58.200 0.048 0.000 0.982 122 S CB -0.412 62.815 63.200 0.044 0.000 0.789 122 S HN 0.770 nan 8.310 nan 0.000 0.490 123 D N 0.648 121.073 120.400 0.042 0.000 2.349 123 D HA 0.209 4.849 4.640 0.000 0.000 0.224 123 D C 1.377 177.695 176.300 0.030 0.000 1.029 123 D CA 0.624 54.644 54.000 0.033 0.000 0.879 123 D CB -0.783 40.039 40.800 0.036 0.000 0.906 123 D HN 0.647 nan 8.370 nan 0.000 0.528 124 G N -0.038 108.782 108.800 0.033 0.000 2.141 124 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 124 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 124 G C 0.366 175.288 174.900 0.035 0.000 0.982 124 G CA 0.582 45.697 45.100 0.026 0.000 0.662 124 G HN 0.857 nan 8.290 nan 0.000 0.527 125 T N -1.278 113.307 114.554 0.053 0.000 2.940 125 T HA 0.791 5.141 4.350 0.000 0.000 0.288 125 T C 0.438 175.194 174.700 0.093 0.000 1.033 125 T CA -0.409 61.729 62.100 0.064 0.000 1.033 125 T CB 2.459 71.368 68.868 0.068 0.000 1.079 125 T HN 1.305 nan 8.240 nan 0.000 0.496 126 I N -0.824 119.805 120.570 0.098 0.000 2.822 126 I HA 0.797 4.967 4.170 0.000 0.000 0.312 126 I C -0.737 175.481 176.117 0.169 0.000 1.011 126 I CA -1.498 59.887 61.300 0.141 0.000 1.105 126 I CB 1.336 39.414 38.000 0.129 0.000 1.291 126 I HN 0.649 nan 8.210 nan 0.000 0.474 127 F N 3.968 123.951 119.950 0.055 0.000 2.408 127 F HA 0.522 5.049 4.527 0.000 0.000 0.344 127 F C -1.363 174.473 175.800 0.060 0.000 1.112 127 F CA -0.461 57.554 58.000 0.025 0.000 1.096 127 F CB 0.863 39.841 39.000 -0.037 0.000 1.129 127 F HN 0.472 nan 8.300 nan 0.000 0.486 128 Y N 8.018 127.751 120.300 -0.946 0.000 2.409 128 Y HA 0.497 5.047 4.550 0.000 0.000 0.343 128 Y C -2.375 172.816 175.900 -1.182 0.000 0.973 128 Y CA -2.895 54.727 58.100 -0.796 0.000 1.064 128 Y CB 1.586 39.824 38.460 -0.371 0.000 1.207 128 Y HN 0.473 nan 8.280 nan 0.000 0.452 129 P HA -0.041 nan 4.420 nan 0.000 0.265 129 P C -0.670 176.089 177.300 -0.901 0.000 1.187 129 P CA 1.032 63.456 63.100 -1.126 0.000 0.766 129 P CB 0.636 31.658 31.700 -1.129 0.000 0.820 130 Y N 0.044 120.058 120.300 -0.477 0.000 2.884 130 Y HA -0.321 4.229 4.550 0.000 0.000 0.483 130 Y C 1.865 177.365 175.900 -0.667 0.000 1.209 130 Y CA 1.715 59.373 58.100 -0.737 0.000 2.681 130 Y CB -2.555 35.163 38.460 -1.237 0.000 0.894 130 Y HN 0.459 nan 8.280 nan 0.000 0.529 131 I N -1.810 118.567 120.570 -0.321 0.000 3.427 131 I HA 0.573 4.743 4.170 0.000 0.000 0.288 131 I C 1.604 177.672 176.117 -0.083 0.000 1.249 131 I CA 0.867 62.111 61.300 -0.093 0.000 1.421 131 I CB -0.006 38.001 38.000 0.011 0.000 1.086 131 I HN 0.639 nan 8.210 nan 0.000 0.448 132 G N 2.253 110.904 108.800 -0.248 0.000 2.498 132 G HA2 -0.260 3.700 3.960 0.000 0.000 0.245 132 G HA3 -0.260 3.700 3.960 0.000 0.000 0.245 132 G C -0.385 174.443 174.900 -0.121 0.000 1.204 132 G CA -0.127 44.884 45.100 -0.148 0.000 0.933 132 G HN 0.418 nan 8.290 nan 0.000 0.574 133 K N 0.155 120.586 120.400 0.051 0.000 2.339 133 K HA 0.497 4.817 4.320 0.000 0.000 0.286 133 K C -0.328 176.293 176.600 0.034 0.000 1.050 133 K CA -0.209 56.124 56.287 0.075 0.000 0.956 133 K CB 1.461 34.025 32.500 0.106 0.000 0.990 133 K HN 0.421 nan 8.250 nan 0.000 0.475 134 V N 3.776 123.706 119.914 0.028 0.000 2.378 134 V HA 0.075 4.195 4.120 0.000 0.000 0.288 134 V C -0.268 175.838 176.094 0.021 0.000 1.016 134 V CA -0.927 61.380 62.300 0.011 0.000 0.840 134 V CB 1.377 33.190 31.823 -0.018 0.000 0.994 134 V HN 0.658 nan 8.190 nan 0.000 0.431 135 Q N 4.163 123.973 119.800 0.017 0.000 2.262 135 Q HA 0.223 4.563 4.340 0.000 0.000 0.272 135 Q C 0.290 176.294 176.000 0.007 0.000 1.076 135 Q CA 0.612 56.425 55.803 0.016 0.000 0.905 135 Q CB 1.292 30.038 28.738 0.013 0.000 1.182 135 Q HN 0.768 nan 8.270 nan 0.000 0.390 136 V N 1.224 121.144 119.914 0.010 0.000 3.473 136 V HA 0.601 4.721 4.120 0.000 0.000 0.253 136 V C 0.659 176.751 176.094 -0.003 0.000 1.340 136 V CA 0.240 62.542 62.300 0.004 0.000 1.103 136 V CB -0.380 31.448 31.823 0.010 0.000 0.881 136 V HN 0.700 nan 8.190 nan 0.000 0.451 137 A N 1.086 123.904 122.820 -0.003 0.000 2.477 137 A HA 0.535 4.855 4.320 0.000 0.000 0.246 137 A C 1.599 179.162 177.584 -0.035 0.000 1.078 137 A CA 0.888 52.913 52.037 -0.021 0.000 0.770 137 A CB -0.566 18.424 19.000 -0.017 0.000 1.011 137 A HN 2.106 nan 8.150 nan 0.000 0.494 138 G N 1.533 110.295 108.800 -0.063 0.000 2.176 138 G HA2 -0.217 3.743 3.960 0.000 0.000 0.253 138 G HA3 -0.217 3.743 3.960 0.000 0.000 0.253 138 G C 0.249 175.112 174.900 -0.062 0.000 0.979 138 G CA 0.776 45.835 45.100 -0.069 0.000 0.641 138 G HN 0.833 nan 8.290 nan 0.000 0.530 139 K N 1.001 121.371 120.400 -0.049 0.000 2.156 139 K HA 0.608 4.928 4.320 0.000 0.000 0.250 139 K C 0.840 177.426 176.600 -0.023 0.000 0.955 139 K CA -0.024 56.244 56.287 -0.031 0.000 0.855 139 K CB 1.333 33.825 32.500 -0.015 0.000 1.101 139 K HN 0.274 nan 8.250 nan 0.000 0.434 140 T N -2.241 112.309 114.554 -0.006 0.000 2.849 140 T HA 0.075 4.425 4.350 0.000 0.000 0.284 140 T C 1.554 176.281 174.700 0.046 0.000 1.004 140 T CA -0.688 61.430 62.100 0.030 0.000 1.021 140 T CB 0.883 69.767 68.868 0.026 0.000 1.013 140 T HN 0.358 nan 8.240 nan 0.000 0.527 141 V N -0.540 119.421 119.914 0.079 0.000 2.490 141 V HA -0.111 4.009 4.120 0.000 0.000 0.250 141 V C 2.447 178.561 176.094 0.033 0.000 1.061 141 V CA 1.790 64.123 62.300 0.055 0.000 1.064 141 V CB -1.654 30.209 31.823 0.067 0.000 0.670 141 V HN 0.872 nan 8.190 nan 0.000 0.461 142 S N 0.064 115.787 115.700 0.038 0.000 2.368 142 S HA -0.209 4.261 4.470 0.000 0.000 0.224 142 S C 2.027 176.636 174.600 0.014 0.000 1.029 142 S CA 1.915 60.132 58.200 0.028 0.000 0.988 142 S CB -0.370 62.848 63.200 0.030 0.000 0.838 142 S HN 0.744 nan 8.310 nan 0.000 0.462 143 Q N 0.418 120.224 119.800 0.011 0.000 2.050 143 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 143 Q C 2.278 178.274 176.000 -0.006 0.000 0.980 143 Q CA 1.459 57.263 55.803 0.002 0.000 0.840 143 Q CB -0.357 28.381 28.738 -0.001 0.000 0.898 143 Q HN 0.344 nan 8.270 nan 0.000 0.424 144 V N 0.791 120.699 119.914 -0.009 0.000 2.407 144 V HA -0.285 3.836 4.120 0.000 0.000 0.248 144 V C 2.303 178.370 176.094 -0.044 0.000 1.055 144 V CA 2.022 64.305 62.300 -0.028 0.000 1.049 144 V CB -0.592 31.213 31.823 -0.029 0.000 0.662 144 V HN 0.322 nan 8.190 nan 0.000 0.455 145 R N -0.109 120.375 120.500 -0.026 0.000 2.083 145 R HA -0.235 4.106 4.340 0.000 0.000 0.237 145 R C 2.402 178.690 176.300 -0.019 0.000 1.137 145 R CA 2.094 58.181 56.100 -0.023 0.000 0.951 145 R CB -0.289 30.018 30.300 0.011 0.000 0.851 145 R HN 0.567 nan 8.270 nan 0.000 0.434 146 Q N -0.085 119.710 119.800 -0.008 0.000 2.061 146 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 146 Q C 1.804 177.798 176.000 -0.011 0.000 0.984 146 Q CA 1.923 57.724 55.803 -0.004 0.000 0.846 146 Q CB -0.186 28.552 28.738 -0.000 0.000 0.902 146 Q HN 0.396 nan 8.270 nan 0.000 0.421 147 D N 0.307 120.696 120.400 -0.019 0.000 2.117 147 D HA -0.126 4.515 4.640 0.000 0.000 0.197 147 D C 1.650 177.931 176.300 -0.032 0.000 0.987 147 D CA 1.029 55.018 54.000 -0.019 0.000 0.829 147 D CB -0.073 40.715 40.800 -0.020 0.000 0.961 147 D HN 0.208 nan 8.370 nan 0.000 0.460 148 I N -0.014 120.514 120.570 -0.070 0.000 2.252 148 I HA -0.206 3.964 4.170 0.000 0.000 0.245 148 I C 2.188 178.267 176.117 -0.063 0.000 1.102 148 I CA 1.110 62.340 61.300 -0.118 0.000 1.385 148 I CB -0.408 37.435 38.000 -0.262 0.000 1.064 148 I HN 0.043 nan 8.210 nan 0.000 0.414 149 T N -0.223 114.309 114.554 -0.037 0.000 2.684 149 T HA -0.219 4.131 4.350 0.000 0.000 0.267 149 T C 2.095 176.806 174.700 0.019 0.000 1.036 149 T CA 1.887 63.987 62.100 0.001 0.000 1.148 149 T CB -0.344 68.531 68.868 0.012 0.000 0.863 149 T HN 0.340 nan 8.240 nan 0.000 0.436 150 S N 1.033 116.742 115.700 0.014 0.000 2.353 150 S HA -0.173 4.297 4.470 0.000 0.000 0.222 150 S C 2.205 176.831 174.600 0.043 0.000 1.035 150 S CA 1.322 59.535 58.200 0.022 0.000 1.025 150 S CB -0.219 62.990 63.200 0.014 0.000 0.902 150 S HN 0.448 nan 8.310 nan 0.000 0.440 151 R N -0.113 120.418 120.500 0.051 0.000 2.096 151 R HA 0.038 4.378 4.340 0.000 0.000 0.235 151 R C 2.141 178.552 176.300 0.184 0.000 1.127 151 R CA 1.208 57.368 56.100 0.100 0.000 0.968 151 R CB -0.465 29.883 30.300 0.081 0.000 0.861 151 R HN 0.326 nan 8.270 nan 0.000 0.440 152 L N 0.797 122.108 121.223 0.146 0.000 2.376 152 L HA -0.058 4.282 4.340 0.000 0.000 0.219 152 L C 1.539 178.523 176.870 0.190 0.000 1.133 152 L CA 1.708 56.670 54.840 0.203 0.000 0.816 152 L CB -0.452 41.671 42.059 0.106 0.000 0.933 152 L HN 0.118 nan 8.230 nan 0.000 0.449 153 T N -1.620 112.998 114.554 0.107 0.000 2.929 153 T HA -0.148 4.202 4.350 0.000 0.000 0.271 153 T C 1.663 176.368 174.700 0.009 0.000 1.085 153 T CA 1.640 63.771 62.100 0.051 0.000 1.125 153 T CB -0.322 68.561 68.868 0.026 0.000 0.874 153 T HN 0.360 nan 8.240 nan 0.000 0.494 154 T N 0.658 115.206 114.554 -0.010 0.000 2.962 154 T HA -0.020 4.330 4.350 0.000 0.000 0.270 154 T C 1.105 175.529 174.700 -0.460 0.000 1.088 154 T CA 1.008 62.949 62.100 -0.264 0.000 1.127 154 T CB -0.234 68.390 68.868 -0.406 0.000 0.883 154 T HN 0.606 nan 8.240 nan 0.000 0.493 155 Y N -0.256 120.010 120.300 -0.057 0.000 2.589 155 Y HA 0.467 5.017 4.550 0.000 0.000 0.271 155 Y C 0.507 176.326 175.900 -0.135 0.000 1.107 155 Y CA -1.139 56.885 58.100 -0.127 0.000 1.273 155 Y CB 0.606 38.942 38.460 -0.207 0.000 1.266 155 Y HN 0.148 nan 8.280 nan 0.000 0.504 156 I N -1.229 119.379 120.570 0.062 0.000 2.647 156 I HA 0.420 4.590 4.170 0.000 0.000 0.295 156 I C -0.662 175.473 176.117 0.030 0.000 1.078 156 I CA -1.093 60.214 61.300 0.012 0.000 1.048 156 I CB 2.171 40.108 38.000 -0.107 0.000 1.239 156 I HN -0.041 nan 8.210 nan 0.000 0.421 157 E N 4.378 124.605 120.200 0.045 0.000 2.290 157 E HA 0.285 4.635 4.350 0.000 0.000 0.277 157 E C -0.303 176.331 176.600 0.056 0.000 1.035 157 E CA -0.082 56.342 56.400 0.040 0.000 0.873 157 E CB 0.585 30.307 29.700 0.037 0.000 1.029 157 E HN 0.834 nan 8.360 nan 0.000 0.419 158 S N 3.771 119.496 115.700 0.042 0.000 3.484 158 S HA -0.113 4.357 4.470 0.000 0.000 0.384 158 S C -2.336 172.306 174.600 0.068 0.000 0.932 158 S CA 0.358 58.586 58.200 0.045 0.000 1.293 158 S CB -1.237 61.987 63.200 0.040 0.000 0.919 158 S HN 0.594 nan 8.310 nan 0.000 0.540 159 P HA 0.179 nan 4.420 nan 0.000 0.271 159 P C -0.482 176.882 177.300 0.107 0.000 1.226 159 P CA 0.028 63.177 63.100 0.081 0.000 0.765 159 P CB 0.534 32.263 31.700 0.049 0.000 0.835 160 Q N 2.445 122.352 119.800 0.178 0.000 2.430 160 Q HA 0.389 4.729 4.340 0.000 0.000 0.245 160 Q C -0.395 175.836 176.000 0.385 0.000 1.021 160 Q CA -0.595 55.337 55.803 0.215 0.000 0.867 160 Q CB 1.481 30.326 28.738 0.180 0.000 1.210 160 Q HN 0.233 nan 8.270 nan 0.000 0.487 161 V N 1.971 122.052 119.914 0.278 0.000 2.680 161 V HA 0.454 4.574 4.120 0.000 0.000 0.309 161 V C -0.417 175.849 176.094 0.288 0.000 1.052 161 V CA -0.759 61.688 62.300 0.244 0.000 0.908 161 V CB 2.386 34.250 31.823 0.069 0.000 1.001 161 V HN 0.542 nan 8.190 nan 0.000 0.431 162 D N 1.785 122.343 120.400 0.263 0.000 2.419 162 D HA 0.755 5.395 4.640 0.000 0.000 0.234 162 D C -1.386 174.941 176.300 0.045 0.000 1.014 162 D CA -0.197 53.923 54.000 0.200 0.000 0.919 162 D CB 2.469 43.470 40.800 0.334 0.000 1.366 162 D HN 0.285 nan 8.370 nan 0.000 0.490 163 V N 1.662 121.595 119.914 0.033 0.000 2.623 163 V HA 0.681 4.801 4.120 0.000 0.000 0.304 163 V C -0.256 175.841 176.094 0.004 0.000 1.054 163 V CA -0.650 61.643 62.300 -0.011 0.000 0.882 163 V CB 1.421 33.225 31.823 -0.032 0.000 1.002 163 V HN 0.746 nan 8.190 nan 0.000 0.424 164 S N 4.337 120.025 115.700 -0.021 0.000 2.720 164 S HA 0.764 5.234 4.470 0.000 0.000 0.287 164 S C -1.117 173.418 174.600 -0.109 0.000 1.168 164 S CA -0.978 57.203 58.200 -0.032 0.000 0.832 164 S CB 2.040 65.236 63.200 -0.008 0.000 1.166 164 S HN 0.413 nan 8.310 nan 0.000 0.493 165 I N 1.605 122.043 120.570 -0.220 0.000 2.315 165 I HA 0.441 4.612 4.170 0.000 0.000 0.291 165 I C 1.212 177.084 176.117 -0.409 0.000 1.006 165 I CA -0.603 60.421 61.300 -0.460 0.000 1.265 165 I CB 0.635 37.950 38.000 -1.141 0.000 1.387 165 I HN 0.975 nan 8.210 nan 0.000 0.475 166 A N 5.362 128.021 122.820 -0.269 0.000 1.975 166 A HA 0.491 4.811 4.320 0.000 0.000 0.215 166 A C 1.045 178.520 177.584 -0.181 0.000 1.170 166 A CA 0.829 52.768 52.037 -0.163 0.000 0.656 166 A CB 0.179 19.134 19.000 -0.076 0.000 0.821 166 A HN 0.783 nan 8.150 nan 0.000 0.449 167 A N -0.964 121.691 122.820 -0.275 0.000 2.429 167 A HA 0.634 4.954 4.320 0.000 0.000 0.289 167 A C -1.272 176.138 177.584 -0.291 0.000 1.043 167 A CA -0.492 51.426 52.037 -0.199 0.000 0.722 167 A CB 0.394 19.318 19.000 -0.127 0.000 1.243 167 A HN 0.168 nan 8.150 nan 0.000 0.415 168 F N 2.313 122.204 119.950 -0.098 0.000 2.406 168 F HA 0.379 4.906 4.527 0.000 0.000 0.358 168 F C 1.470 177.239 175.800 -0.052 0.000 1.161 168 F CA 0.115 58.059 58.000 -0.093 0.000 1.185 168 F CB 0.906 39.816 39.000 -0.149 0.000 1.421 168 F HN 0.724 nan 8.300 nan 0.000 0.576 169 R N -0.074 120.469 120.500 0.070 0.000 2.394 169 R HA 0.014 4.354 4.340 0.000 0.000 0.220 169 R C 2.046 178.362 176.300 0.027 0.000 0.887 169 R CA 0.807 56.912 56.100 0.008 0.000 1.034 169 R CB 0.349 30.585 30.300 -0.107 0.000 1.179 169 R HN 0.558 nan 8.270 nan 0.000 0.561 170 S N 0.216 115.959 115.700 0.072 0.000 2.436 170 S HA -0.009 4.461 4.470 0.000 0.000 0.228 170 S C 0.781 175.416 174.600 0.059 0.000 1.014 170 S CA 0.354 58.583 58.200 0.049 0.000 0.950 170 S CB 0.182 63.413 63.200 0.052 0.000 0.784 170 S HN 0.142 nan 8.310 nan 0.000 0.504 171 Q N 1.097 120.977 119.800 0.134 0.000 2.337 171 Q HA 0.605 4.945 4.340 0.000 0.000 0.270 171 Q C -0.998 175.066 176.000 0.106 0.000 1.043 171 Q CA -0.642 55.246 55.803 0.142 0.000 0.794 171 Q CB 2.226 31.097 28.738 0.221 0.000 1.281 171 Q HN 0.495 nan 8.270 nan 0.000 0.446 172 K N -0.366 120.055 120.400 0.035 0.000 2.555 172 K HA 0.717 5.037 4.320 0.000 0.000 0.279 172 K C -1.522 174.938 176.600 -0.233 0.000 0.986 172 K CA -0.761 55.463 56.287 -0.105 0.000 0.880 172 K CB 1.417 33.804 32.500 -0.187 0.000 1.474 172 K HN 0.335 nan 8.250 nan 0.000 0.433 173 V N 1.167 120.909 119.914 -0.286 0.000 2.864 173 V HA 0.427 4.547 4.120 0.000 0.000 0.314 173 V C -1.468 174.386 176.094 -0.401 0.000 1.073 173 V CA -0.843 61.285 62.300 -0.286 0.000 0.956 173 V CB 1.514 33.291 31.823 -0.077 0.000 1.023 173 V HN 0.670 nan 8.190 nan 0.000 0.435 174 Y N 1.722 122.069 120.300 0.077 0.000 2.342 174 Y HA 0.573 5.123 4.550 0.000 0.000 0.338 174 Y C 0.009 175.957 175.900 0.080 0.000 0.965 174 Y CA -0.843 57.302 58.100 0.074 0.000 1.159 174 Y CB 1.521 40.027 38.460 0.077 0.000 1.157 174 Y HN 0.277 nan 8.280 nan 0.000 0.486 175 V N 4.134 124.153 119.914 0.176 0.000 2.311 175 V HA 0.472 4.592 4.120 0.000 0.000 0.275 175 V C -0.043 176.132 176.094 0.134 0.000 1.022 175 V CA -0.305 62.071 62.300 0.126 0.000 0.830 175 V CB 1.128 32.988 31.823 0.063 0.000 1.012 175 V HN 0.837 nan 8.190 nan 0.000 0.452 176 T N 3.327 117.974 114.554 0.156 0.000 2.900 176 T HA 0.825 5.175 4.350 0.000 0.000 0.295 176 T C 0.345 175.109 174.700 0.107 0.000 1.044 176 T CA 0.581 62.798 62.100 0.196 0.000 0.995 176 T CB 1.832 70.896 68.868 0.327 0.000 1.072 176 T HN 1.310 nan 8.240 nan 0.000 0.473 177 G N 2.280 111.130 108.800 0.084 0.000 2.443 177 G HA2 -0.121 3.839 3.960 0.000 0.000 0.209 177 G HA3 -0.121 3.839 3.960 0.000 0.000 0.209 177 G C -0.906 173.939 174.900 -0.090 0.000 1.176 177 G CA -0.677 44.370 45.100 -0.089 0.000 1.074 177 G HN 0.578 nan 8.290 nan 0.000 0.577 178 E N 1.461 121.562 120.200 -0.166 0.000 2.392 178 E HA 0.377 4.727 4.350 0.000 0.000 0.307 178 E C 0.894 177.453 176.600 -0.069 0.000 1.505 178 E CA 0.427 56.771 56.400 -0.093 0.000 1.716 178 E CB -0.092 29.550 29.700 -0.096 0.000 1.450 178 E HN 1.098 nan 8.360 nan 0.000 0.484 179 V N -3.008 116.878 119.914 -0.046 0.000 2.994 179 V HA 0.693 4.813 4.120 0.000 0.000 0.318 179 V C 1.341 177.424 176.094 -0.018 0.000 1.085 179 V CA -0.471 61.813 62.300 -0.028 0.000 0.998 179 V CB 1.666 33.481 31.823 -0.014 0.000 1.063 179 V HN 0.132 nan 8.190 nan 0.000 0.447 180 A N 1.841 124.650 122.820 -0.017 0.000 1.933 180 A HA 0.024 4.344 4.320 0.000 0.000 0.218 180 A C 0.913 178.495 177.584 -0.004 0.000 1.175 180 A CA 1.654 53.683 52.037 -0.014 0.000 0.628 180 A CB -0.914 18.076 19.000 -0.017 0.000 0.814 180 A HN 0.992 nan 8.150 nan 0.000 0.444 181 N N -0.311 118.390 118.700 0.001 0.000 2.617 181 N HA 0.369 5.109 4.740 0.000 0.000 0.263 181 N C -1.141 174.382 175.510 0.020 0.000 1.074 181 N CA -0.120 52.936 53.050 0.010 0.000 0.841 181 N CB 1.765 40.256 38.487 0.007 0.000 1.221 181 N HN 0.077 nan 8.380 nan 0.000 0.529 182 S N 1.049 116.768 115.700 0.031 0.000 2.579 182 S HA 0.737 5.207 4.470 0.000 0.000 0.275 182 S C 0.728 175.365 174.600 0.061 0.000 1.345 182 S CA 0.070 58.301 58.200 0.052 0.000 1.031 182 S CB 0.858 64.097 63.200 0.065 0.000 0.892 182 S HN 0.747 nan 8.310 nan 0.000 0.529 183 G N 1.608 110.458 108.800 0.084 0.000 2.352 183 G HA2 0.175 4.135 3.960 0.000 0.000 0.302 183 G HA3 0.175 4.135 3.960 0.000 0.000 0.302 183 G C -1.876 173.083 174.900 0.098 0.000 1.370 183 G CA -1.129 44.027 45.100 0.093 0.000 0.918 183 G HN 0.568 nan 8.290 nan 0.000 0.610 184 K N 0.201 120.657 120.400 0.094 0.000 2.414 184 K HA 0.322 4.642 4.320 0.000 0.000 0.272 184 K C -0.068 176.518 176.600 -0.023 0.000 0.993 184 K CA 0.334 56.628 56.287 0.011 0.000 0.964 184 K CB 0.604 33.104 32.500 0.000 0.000 0.925 184 K HN 0.498 nan 8.250 nan 0.000 0.487 185 Q N 0.677 120.435 119.800 -0.071 0.000 2.337 185 Q HA 0.371 4.711 4.340 0.000 0.000 0.270 185 Q C -1.029 174.923 176.000 -0.080 0.000 1.043 185 Q CA -0.784 54.981 55.803 -0.062 0.000 0.794 185 Q CB 2.245 30.950 28.738 -0.055 0.000 1.281 185 Q HN 0.722 nan 8.270 nan 0.000 0.446 186 A N 3.306 126.086 122.820 -0.067 0.000 2.477 186 A HA 0.220 4.540 4.320 0.000 0.000 0.246 186 A C -0.007 177.526 177.584 -0.084 0.000 1.078 186 A CA -0.235 51.769 52.037 -0.054 0.000 0.770 186 A CB 0.164 19.137 19.000 -0.045 0.000 1.011 186 A HN 0.598 nan 8.150 nan 0.000 0.494 187 I N 2.885 123.459 120.570 0.006 0.000 2.496 187 I HA 0.277 4.447 4.170 0.000 0.000 0.285 187 I C 1.163 177.256 176.117 -0.040 0.000 1.080 187 I CA 0.771 62.113 61.300 0.069 0.000 1.404 187 I CB 0.202 38.346 38.000 0.241 0.000 1.403 187 I HN 0.916 nan 8.210 nan 0.000 0.539 188 T N 2.475 116.878 114.554 -0.252 0.000 2.626 188 T HA 0.263 4.613 4.350 0.000 0.000 0.279 188 T C 0.976 175.504 174.700 -0.288 0.000 0.983 188 T CA -0.712 60.776 62.100 -1.020 0.000 1.059 188 T CB 1.134 69.050 68.868 -1.587 0.000 1.396 188 T HN 0.537 nan 8.240 nan 0.000 0.519 189 N N -0.095 118.405 118.700 -0.334 0.000 2.520 189 N HA 0.017 4.758 4.740 0.000 0.000 0.185 189 N C 0.221 175.861 175.510 0.217 0.000 1.068 189 N CA 0.361 53.507 53.050 0.161 0.000 0.911 189 N CB -0.460 38.125 38.487 0.163 0.000 0.961 189 N HN 0.643 nan 8.380 nan 0.000 0.446 190 I N 1.596 122.148 120.570 -0.029 0.000 2.336 190 I HA 0.288 4.458 4.170 0.000 0.000 0.292 190 I C -2.247 173.654 176.117 -0.359 0.000 0.991 190 I CA -2.481 58.737 61.300 -0.138 0.000 1.227 190 I CB 1.744 39.651 38.000 -0.156 0.000 1.366 190 I HN -0.226 nan 8.210 nan 0.000 0.466 191 P HA 0.016 nan 4.420 nan 0.000 0.264 191 P C -0.927 176.078 177.300 -0.492 0.000 1.183 191 P CA -0.149 62.352 63.100 -0.999 0.000 0.763 191 P CB 0.455 31.693 31.700 -0.770 0.000 0.807 192 L N 4.465 125.444 121.223 -0.407 0.000 2.318 192 L HA 0.399 4.739 4.340 0.000 0.000 0.277 192 L C 0.224 176.966 176.870 -0.215 0.000 1.008 192 L CA -0.031 54.663 54.840 -0.244 0.000 0.846 192 L CB 0.575 42.529 42.059 -0.176 0.000 1.220 192 L HN 0.401 nan 8.230 nan 0.000 0.423 193 T N 1.349 115.800 114.554 -0.173 0.000 2.912 193 T HA 0.633 4.983 4.350 0.000 0.000 0.280 193 T C 0.738 175.397 174.700 -0.069 0.000 0.989 193 T CA -0.724 61.303 62.100 -0.123 0.000 0.995 193 T CB 1.089 69.889 68.868 -0.114 0.000 1.077 193 T HN 0.263 nan 8.240 nan 0.000 0.531 197 A N 1.915 124.708 122.820 -0.045 0.000 1.902 197 A HA -0.097 4.223 4.320 0.000 0.000 0.217 197 A C 2.122 179.698 177.584 -0.013 0.000 1.181 197 A CA 1.147 53.167 52.037 -0.030 0.000 0.623 197 A CB -0.492 18.496 19.000 -0.019 0.000 0.818 197 A HN 0.204 nan 8.150 nan 0.000 0.443 198 I N 0.754 121.321 120.570 -0.004 0.000 2.226 198 I HA -0.220 3.950 4.170 0.000 0.000 0.245 198 I C 2.053 178.168 176.117 -0.003 0.000 1.100 198 I CA 1.303 62.606 61.300 0.005 0.000 1.374 198 I CB -1.569 36.444 38.000 0.021 0.000 1.057 198 I HN 0.410 nan 8.210 nan 0.000 0.413 199 N N 0.947 119.640 118.700 -0.011 0.000 2.188 199 N HA -0.082 4.658 4.740 0.000 0.000 0.184 199 N C 1.859 177.357 175.510 -0.020 0.000 1.018 199 N CA 1.421 54.462 53.050 -0.016 0.000 0.858 199 N CB 0.115 38.590 38.487 -0.022 0.000 0.989 199 N HN 0.305 nan 8.380 nan 0.000 0.426 200 A N 1.004 123.809 122.820 -0.026 0.000 2.067 200 A HA 0.083 4.403 4.320 0.000 0.000 0.219 200 A C 2.095 179.669 177.584 -0.017 0.000 1.158 200 A CA 1.378 53.398 52.037 -0.027 0.000 0.661 200 A CB -0.295 18.683 19.000 -0.038 0.000 0.801 200 A HN 0.305 nan 8.150 nan 0.000 0.452 201 A N -1.585 121.229 122.820 -0.011 0.000 2.238 201 A HA 0.413 4.733 4.320 0.000 0.000 0.208 201 A C 1.692 179.272 177.584 -0.007 0.000 1.177 201 A CA 1.094 53.128 52.037 -0.004 0.000 0.804 201 A CB -0.966 18.035 19.000 0.002 0.000 0.823 201 A HN 1.829 nan 8.150 nan 0.000 0.482 202 G N -2.167 106.626 108.800 -0.011 0.000 2.137 202 G HA2 0.225 4.185 3.960 0.000 0.000 0.237 202 G HA3 0.225 4.185 3.960 0.000 0.000 0.237 202 G C 1.372 176.262 174.900 -0.017 0.000 1.002 202 G CA 0.501 45.592 45.100 -0.014 0.000 0.702 202 G HN 2.363 nan 8.290 nan 0.000 0.515 203 G N -1.494 107.298 108.800 -0.013 0.000 2.681 203 G HA2 0.037 3.997 3.960 0.000 0.000 0.220 203 G HA3 0.037 3.997 3.960 0.000 0.000 0.220 203 G C -0.005 174.883 174.900 -0.021 0.000 1.353 203 G CA -0.264 44.827 45.100 -0.014 0.000 0.872 203 G HN 1.254 nan 8.290 nan 0.000 0.557 204 L N 0.637 121.840 121.223 -0.032 0.000 2.399 204 L HA 0.625 4.965 4.340 0.000 0.000 0.266 204 L C 1.357 178.188 176.870 -0.065 0.000 1.114 204 L CA -0.290 54.522 54.840 -0.047 0.000 0.804 204 L CB 1.142 43.166 42.059 -0.059 0.000 1.146 204 L HN 1.147 nan 8.230 nan 0.000 0.451 205 A N 1.630 124.413 122.820 -0.062 0.000 2.332 205 A HA 0.517 4.837 4.320 0.000 0.000 0.258 205 A C 1.117 178.650 177.584 -0.086 0.000 1.087 205 A CA 0.298 52.298 52.037 -0.062 0.000 0.802 205 A CB 0.664 19.636 19.000 -0.047 0.000 1.042 205 A HN 0.931 nan 8.150 nan 0.000 0.489 206 A N 0.535 123.307 122.820 -0.080 0.000 1.978 206 A HA -0.125 4.195 4.320 0.000 0.000 0.220 206 A C 1.325 178.850 177.584 -0.098 0.000 1.170 206 A CA 1.984 53.962 52.037 -0.098 0.000 0.636 206 A CB -0.488 18.466 19.000 -0.076 0.000 0.810 206 A HN 0.880 nan 8.150 nan 0.000 0.448 207 D N -0.223 120.135 120.400 -0.070 0.000 2.336 207 D HA 0.360 5.000 4.640 0.000 0.000 0.228 207 D C 0.438 176.708 176.300 -0.049 0.000 1.120 207 D CA 0.379 54.346 54.000 -0.054 0.000 0.839 207 D CB -0.564 40.217 40.800 -0.032 0.000 0.932 207 D HN 0.327 nan 8.370 nan 0.000 0.509 208 A N 0.737 123.517 122.820 -0.067 0.000 2.450 208 A HA 0.177 4.497 4.320 0.000 0.000 0.255 208 A C 0.121 177.719 177.584 0.022 0.000 1.096 208 A CA -0.381 51.631 52.037 -0.041 0.000 0.778 208 A CB 0.291 19.264 19.000 -0.045 0.000 1.031 208 A HN 0.088 nan 8.150 nan 0.000 0.494 209 D N 3.996 124.430 120.400 0.057 0.000 2.517 209 D HA 0.061 4.701 4.640 0.000 0.000 0.220 209 D C 1.059 177.499 176.300 0.232 0.000 1.158 209 D CA -0.583 53.502 54.000 0.142 0.000 0.992 209 D CB -0.081 40.767 40.800 0.080 0.000 1.058 209 D HN 0.613 nan 8.370 nan 0.000 0.516 210 W N 3.409 124.693 121.300 -0.027 0.000 2.825 210 W HA 0.042 4.702 4.660 0.000 0.000 0.243 210 W C 0.585 177.119 176.519 0.026 0.000 1.293 210 W CA -0.187 57.155 57.345 -0.005 0.000 1.403 210 W CB -0.847 28.620 29.460 0.012 0.000 1.134 210 W HN 0.259 nan 8.180 nan 0.000 0.666 211 R N 0.668 121.128 120.500 -0.066 0.000 2.297 211 R HA 0.068 4.408 4.340 0.000 0.000 0.197 211 R C 0.396 176.663 176.300 -0.055 0.000 0.943 211 R CA 0.431 56.414 56.100 -0.194 0.000 1.038 211 R CB -0.108 30.058 30.300 -0.223 0.000 0.957 211 R HN 0.045 nan 8.270 nan 0.000 0.484 212 N N 0.446 119.154 118.700 0.013 0.000 2.622 212 N HA 0.102 4.842 4.740 0.000 0.000 0.304 212 N C -0.897 174.646 175.510 0.054 0.000 1.844 212 N CA -0.046 53.025 53.050 0.036 0.000 0.886 212 N CB 1.661 40.179 38.487 0.052 0.000 1.366 212 N HN -0.141 nan 8.380 nan 0.000 0.491 213 V N 1.133 121.073 119.914 0.044 0.000 2.843 213 V HA 0.130 4.250 4.120 0.000 0.000 0.305 213 V C 0.589 176.732 176.094 0.082 0.000 1.065 213 V CA 0.003 62.330 62.300 0.045 0.000 1.116 213 V CB 1.531 33.379 31.823 0.041 0.000 0.968 213 V HN -0.035 nan 8.190 nan 0.000 0.487 214 V N 5.441 125.435 119.914 0.133 0.000 2.487 214 V HA 0.427 4.548 4.120 0.000 0.000 0.298 214 V C -0.460 175.712 176.094 0.131 0.000 1.028 214 V CA -0.590 61.799 62.300 0.148 0.000 0.860 214 V CB 1.576 33.538 31.823 0.232 0.000 0.991 214 V HN 0.640 nan 8.190 nan 0.000 0.427 215 L N 4.998 126.260 121.223 0.065 0.000 2.305 215 L HA 0.684 5.024 4.340 0.000 0.000 0.284 215 L C 0.126 177.032 176.870 0.059 0.000 1.013 215 L CA 0.517 55.389 54.840 0.054 0.000 0.819 215 L CB 1.740 43.781 42.059 -0.030 0.000 1.227 215 L HN 0.690 nan 8.230 nan 0.000 0.417 216 T N 4.281 118.893 114.554 0.095 0.000 2.749 216 T HA 0.395 4.745 4.350 0.000 0.000 0.287 216 T C -1.170 173.610 174.700 0.135 0.000 0.970 216 T CA -0.013 62.139 62.100 0.086 0.000 0.980 216 T CB 0.133 69.038 68.868 0.063 0.000 0.924 216 T HN 0.649 nan 8.240 nan 0.000 0.456 217 H N 2.787 121.860 119.070 0.004 0.000 2.782 217 H HA 0.325 4.881 4.556 0.000 0.000 0.347 217 H C 0.203 175.512 175.328 -0.032 0.000 1.038 217 H CA -0.583 55.463 56.048 -0.003 0.000 1.255 217 H CB 0.396 30.160 29.762 0.005 0.000 1.623 217 H HN 0.766 nan 8.280 nan 0.000 0.525 218 N N 3.931 122.278 118.700 -0.588 0.000 2.698 218 N HA -0.262 4.478 4.740 0.000 0.000 0.258 218 N C 0.570 175.957 175.510 -0.205 0.000 0.978 218 N CA 0.709 53.492 53.050 -0.445 0.000 0.777 218 N CB -0.759 37.360 38.487 -0.614 0.000 0.907 218 N HN 1.129 nan 8.380 nan 0.000 0.543 219 G N -0.619 108.111 108.800 -0.117 0.000 2.143 219 G HA2 -0.339 3.621 3.960 0.000 0.000 0.249 219 G HA3 -0.339 3.621 3.960 0.000 0.000 0.249 219 G C -0.087 174.789 174.900 -0.040 0.000 0.981 219 G CA 0.766 45.828 45.100 -0.064 0.000 0.665 219 G HN 0.574 nan 8.290 nan 0.000 0.528 220 K N 0.782 121.165 120.400 -0.028 0.000 2.471 220 K HA 0.570 4.890 4.320 0.000 0.000 0.252 220 K C -1.202 175.407 176.600 0.016 0.000 0.938 220 K CA -0.866 55.420 56.287 -0.002 0.000 0.796 220 K CB 1.239 33.745 32.500 0.010 0.000 1.161 220 K HN -0.040 nan 8.250 nan 0.000 0.425 221 D N 2.327 122.734 120.400 0.011 0.000 2.210 221 D HA 0.308 4.948 4.640 0.000 0.000 0.249 221 D C -0.714 175.588 176.300 0.004 0.000 1.078 221 D CA 0.042 54.051 54.000 0.015 0.000 0.875 221 D CB 1.747 42.558 40.800 0.017 0.000 1.175 221 D HN 0.489 nan 8.370 nan 0.000 0.440 222 T N 1.676 116.222 114.554 -0.013 0.000 2.848 222 T HA 0.281 4.631 4.350 0.000 0.000 0.285 222 T C 0.001 174.689 174.700 -0.020 0.000 0.995 222 T CA -0.783 61.290 62.100 -0.045 0.000 0.970 222 T CB 1.950 70.720 68.868 -0.164 0.000 0.976 222 T HN 0.051 nan 8.240 nan 0.000 0.441 223 K N 2.922 123.327 120.400 0.008 0.000 2.249 223 K HA 0.567 4.887 4.320 0.000 0.000 0.280 223 K C -1.077 175.548 176.600 0.043 0.000 1.033 223 K CA -0.383 55.922 56.287 0.029 0.000 0.946 223 K CB 0.261 32.779 32.500 0.030 0.000 1.005 223 K HN 0.536 nan 8.250 nan 0.000 0.469 224 I N 2.540 123.138 120.570 0.048 0.000 2.499 224 I HA 0.169 4.339 4.170 0.000 0.000 0.288 224 I C -0.775 175.353 176.117 0.019 0.000 1.048 224 I CA -0.782 60.555 61.300 0.062 0.000 1.062 224 I CB 2.190 40.243 38.000 0.088 0.000 1.238 224 I HN 0.526 nan 8.210 nan 0.000 0.426 225 S N 6.356 122.049 115.700 -0.012 0.000 2.423 225 S HA 0.418 4.888 4.470 0.000 0.000 0.317 225 S C 0.986 175.515 174.600 -0.118 0.000 1.065 225 S CA -0.619 57.532 58.200 -0.082 0.000 1.111 225 S CB 0.474 63.626 63.200 -0.080 0.000 0.968 225 S HN 0.600 nan 8.310 nan 0.000 0.474 226 L N 4.547 125.703 121.223 -0.111 0.000 2.291 226 L HA -0.025 4.315 4.340 0.000 0.000 0.214 226 L C 2.023 178.734 176.870 -0.265 0.000 1.120 226 L CA 0.908 55.716 54.840 -0.054 0.000 0.799 226 L CB -0.565 41.598 42.059 0.174 0.000 0.925 226 L HN 0.795 nan 8.230 nan 0.000 0.446 227 Y N 1.291 121.021 120.300 -0.950 0.000 2.114 227 Y HA -0.292 4.258 4.550 0.000 0.000 0.284 227 Y C 2.525 178.128 175.900 -0.496 0.000 1.143 227 Y CA 1.514 58.862 58.100 -1.255 0.000 1.135 227 Y CB -0.349 37.263 38.460 -1.415 0.000 0.980 227 Y HN 0.064 nan 8.280 nan 0.000 0.499 228 A N 1.187 123.712 122.820 -0.492 0.000 1.933 228 A HA -0.052 4.268 4.320 0.000 0.000 0.218 228 A C 1.619 179.008 177.584 -0.325 0.000 1.175 228 A CA 0.926 52.703 52.037 -0.434 0.000 0.628 228 A CB -1.123 17.770 19.000 -0.178 0.000 0.814 228 A HN 0.511 nan 8.150 nan 0.000 0.444 232 K N -0.335 119.854 120.400 -0.353 0.000 2.402 232 K HA 0.341 4.661 4.320 0.000 0.000 0.204 232 K C 0.720 177.210 176.600 -0.184 0.000 1.056 232 K CA 0.771 56.885 56.287 -0.288 0.000 1.069 232 K CB 1.401 33.663 32.500 -0.396 0.000 0.888 232 K HN 0.332 nan 8.250 nan 0.000 0.546 233 G N 2.837 111.541 108.800 -0.161 0.000 2.176 233 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 233 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 233 G C -0.428 174.406 174.900 -0.110 0.000 1.024 233 G CA 0.421 45.453 45.100 -0.113 0.000 0.755 233 G HN 0.317 nan 8.290 nan 0.000 0.507 234 D N 0.389 120.709 120.400 -0.132 0.000 2.422 234 D HA 0.346 4.986 4.640 0.000 0.000 0.227 234 D C 1.762 177.996 176.300 -0.111 0.000 1.190 234 D CA -0.547 53.385 54.000 -0.114 0.000 0.905 234 D CB -0.085 40.643 40.800 -0.120 0.000 1.034 234 D HN 0.252 nan 8.370 nan 0.000 0.507 235 L N 2.469 123.630 121.223 -0.103 0.000 2.552 235 L HA -0.033 4.307 4.340 0.000 0.000 0.227 235 L C 2.137 178.917 176.870 -0.150 0.000 1.146 235 L CA 0.246 55.017 54.840 -0.114 0.000 0.858 235 L CB -0.242 41.759 42.059 -0.097 0.000 0.969 235 L HN 0.316 nan 8.230 nan 0.000 0.451 236 T N -0.446 114.028 114.554 -0.133 0.000 2.849 236 T HA -0.172 4.178 4.350 0.000 0.000 0.270 236 T C 1.850 176.420 174.700 -0.217 0.000 1.066 236 T CA 1.187 63.197 62.100 -0.150 0.000 1.130 236 T CB -0.066 68.750 68.868 -0.087 0.000 0.864 236 T HN 0.331 nan 8.240 nan 0.000 0.481 237 Q N 0.763 120.464 119.800 -0.164 0.000 2.435 237 Q HA 0.150 4.490 4.340 0.000 0.000 0.207 237 Q C 0.760 176.650 176.000 -0.184 0.000 0.956 237 Q CA 0.231 55.970 55.803 -0.106 0.000 0.917 237 Q CB -0.243 28.461 28.738 -0.057 0.000 0.997 237 Q HN 0.364 nan 8.270 nan 0.000 0.497 238 N N 0.691 119.210 118.700 -0.302 0.000 2.509 238 N HA 0.152 4.892 4.740 0.000 0.000 0.287 238 N C -1.309 173.904 175.510 -0.495 0.000 1.121 238 N CA -0.028 52.875 53.050 -0.245 0.000 0.977 238 N CB 0.571 38.964 38.487 -0.156 0.000 1.167 238 N HN -0.014 nan 8.380 nan 0.000 0.476 239 H N 0.228 119.269 119.070 -0.048 0.000 2.961 239 H HA 0.405 4.961 4.556 0.000 0.000 0.371 239 H C -0.892 174.379 175.328 -0.095 0.000 1.190 239 H CA -0.829 55.188 56.048 -0.052 0.000 1.138 239 H CB 1.296 31.039 29.762 -0.032 0.000 1.816 239 H HN 0.339 nan 8.280 nan 0.000 0.551 240 L N 2.225 123.444 121.223 -0.007 0.000 2.397 240 L HA 0.287 4.627 4.340 0.000 0.000 0.271 240 L C -1.063 175.636 176.870 -0.286 0.000 1.148 240 L CA 0.132 54.858 54.840 -0.191 0.000 0.825 240 L CB 0.082 41.985 42.059 -0.259 0.000 1.117 240 L HN 0.481 nan 8.230 nan 0.000 0.456 241 L N 5.404 126.426 121.223 -0.335 0.000 2.334 241 L HA 0.480 4.820 4.340 0.000 0.000 0.275 241 L C -0.989 175.646 176.870 -0.392 0.000 1.036 241 L CA -0.590 54.112 54.840 -0.230 0.000 0.807 241 L CB 1.211 43.213 42.059 -0.094 0.000 1.231 241 L HN 0.542 nan 8.230 nan 0.000 0.438 242 Y N -0.952 119.364 120.300 0.026 0.000 2.634 242 Y HA 0.309 4.859 4.550 0.000 0.000 0.340 242 Y C 0.239 176.153 175.900 0.023 0.000 1.058 242 Y CA -1.140 56.988 58.100 0.046 0.000 1.081 242 Y CB 1.036 39.517 38.460 0.034 0.000 1.295 242 Y HN 0.511 nan 8.280 nan 0.000 0.487 243 H N 0.178 119.406 119.070 0.264 0.000 3.064 243 H HA 0.221 4.777 4.556 0.000 0.000 0.329 243 H C 0.949 176.365 175.328 0.146 0.000 1.020 243 H CA 1.065 57.198 56.048 0.142 0.000 1.402 243 H CB 0.343 30.173 29.762 0.114 0.000 1.379 243 H HN 0.935 nan 8.280 nan 0.000 0.594 244 G N 3.133 112.047 108.800 0.191 0.000 2.225 244 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 244 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 244 G C -0.159 174.878 174.900 0.229 0.000 0.988 244 G CA 0.260 45.502 45.100 0.237 0.000 0.625 244 G HN 0.742 nan 8.290 nan 0.000 0.527 245 D N 0.506 121.012 120.400 0.177 0.000 2.423 245 D HA 0.469 5.109 4.640 0.000 0.000 0.238 245 D C 0.892 177.340 176.300 0.246 0.000 1.142 245 D CA 0.429 54.554 54.000 0.208 0.000 0.884 245 D CB 0.701 41.629 40.800 0.213 0.000 1.199 245 D HN 0.404 nan 8.370 nan 0.000 0.438 246 I N 1.886 122.594 120.570 0.230 0.000 2.389 246 I HA 0.204 4.374 4.170 0.000 0.000 0.288 246 I C -0.623 175.612 176.117 0.197 0.000 0.999 246 I CA -0.976 60.474 61.300 0.250 0.000 1.129 246 I CB 1.556 39.675 38.000 0.199 0.000 1.288 246 I HN 0.012 nan 8.210 nan 0.000 0.444 247 L N 7.667 129.007 121.223 0.195 0.000 2.276 247 L HA 0.484 4.824 4.340 0.000 0.000 0.286 247 L C -1.196 175.801 176.870 0.212 0.000 1.024 247 L CA -0.167 54.771 54.840 0.163 0.000 0.826 247 L CB 0.796 42.918 42.059 0.105 0.000 1.211 247 L HN 0.418 nan 8.230 nan 0.000 0.422 248 F N 6.186 126.175 119.950 0.065 0.000 2.444 248 F HA 0.654 5.181 4.527 0.000 0.000 0.342 248 F C -0.802 175.034 175.800 0.060 0.000 1.121 248 F CA -0.782 57.254 58.000 0.060 0.000 0.997 248 F CB 1.010 40.040 39.000 0.050 0.000 1.130 248 F HN 0.296 nan 8.300 nan 0.000 0.454 249 I N 9.027 129.135 120.570 -0.771 0.000 2.328 249 I HA 0.376 4.546 4.170 0.000 0.000 0.287 249 I C -2.173 173.375 176.117 -0.948 0.000 1.012 249 I CA -2.325 58.614 61.300 -0.602 0.000 1.195 249 I CB 0.872 38.714 38.000 -0.263 0.000 1.350 249 I HN 0.412 nan 8.210 nan 0.000 0.464 250 P HA 0.313 nan 4.420 nan 0.000 0.277 250 P C -0.435 176.789 177.300 -0.126 0.000 1.271 250 P CA -0.565 62.338 63.100 -0.327 0.000 0.795 250 P CB 0.854 32.590 31.700 0.061 0.000 1.101 251 S N -0.127 115.566 115.700 -0.011 0.000 2.738 251 S HA 0.268 4.738 4.470 0.000 0.000 0.284 251 S C 0.886 175.502 174.600 0.026 0.000 1.146 251 S CA -0.561 57.641 58.200 0.003 0.000 0.997 251 S CB 0.036 63.249 63.200 0.022 0.000 1.081 251 S HN 0.535 nan 8.310 nan 0.000 0.553 252 N N -0.380 118.328 118.700 0.012 0.000 2.313 252 N HA 0.052 4.792 4.740 0.000 0.000 0.207 252 N C -0.114 175.394 175.510 -0.003 0.000 1.141 252 N CA 0.024 53.078 53.050 0.006 0.000 0.830 252 N CB -0.415 38.066 38.487 -0.010 0.000 1.008 252 N HN 0.509 nan 8.380 nan 0.000 0.481 253 D N 1.299 121.712 120.400 0.022 0.000 2.178 253 D HA -0.163 4.477 4.640 0.000 0.000 0.201 253 D C 0.641 176.961 176.300 0.033 0.000 0.980 253 D CA 1.288 55.307 54.000 0.031 0.000 0.842 253 D CB -0.102 40.736 40.800 0.063 0.000 0.948 253 D HN 0.634 nan 8.370 nan 0.000 0.472 254 D N -0.616 119.821 120.400 0.061 0.000 2.339 254 D HA -0.035 4.605 4.640 0.000 0.000 0.217 254 D C 0.656 176.934 176.300 -0.036 0.000 1.050 254 D CA -0.008 54.053 54.000 0.102 0.000 0.856 254 D CB -0.543 40.380 40.800 0.204 0.000 0.922 254 D HN 0.169 nan 8.370 nan 0.000 0.518 255 L N 0.664 121.833 121.223 -0.091 0.000 2.796 255 L HA 0.214 4.554 4.340 0.000 0.000 0.235 255 L C 0.300 176.992 176.870 -0.296 0.000 1.344 255 L CA -0.339 54.411 54.840 -0.148 0.000 1.245 255 L CB -0.229 41.786 42.059 -0.072 0.000 1.556 255 L HN -0.168 nan 8.230 nan 0.000 0.423 256 K N 1.160 121.221 120.400 -0.564 0.000 2.174 256 K HA 0.573 4.893 4.320 0.000 0.000 0.275 256 K C -0.424 175.654 176.600 -0.870 0.000 1.015 256 K CA -0.414 55.420 56.287 -0.755 0.000 0.933 256 K CB 2.809 34.714 32.500 -0.991 0.000 1.025 256 K HN -0.033 nan 8.250 nan 0.000 0.463 257 V N 3.807 123.237 119.914 -0.807 0.000 2.760 257 V HA 0.410 4.530 4.120 0.000 0.000 0.309 257 V C -1.189 174.510 176.094 -0.659 0.000 1.077 257 V CA -0.926 60.981 62.300 -0.655 0.000 0.910 257 V CB 1.426 33.088 31.823 -0.268 0.000 1.008 257 V HN 0.496 nan 8.190 nan 0.000 0.424 258 F N 3.496 123.458 119.950 0.020 0.000 2.426 258 F HA 0.773 5.300 4.527 0.000 0.000 0.348 258 F C 0.195 176.039 175.800 0.073 0.000 1.124 258 F CA -0.799 57.228 58.000 0.046 0.000 1.008 258 F CB 1.525 40.562 39.000 0.063 0.000 1.139 258 F HN 0.186 nan 8.300 nan 0.000 0.452 262 E N 0.990 121.104 120.200 -0.144 0.000 2.232 262 E HA 0.455 4.805 4.350 0.000 0.000 0.296 262 E C 0.454 177.020 176.600 -0.057 0.000 1.372 262 E CA -0.282 56.077 56.400 -0.068 0.000 1.527 262 E CB -0.017 29.646 29.700 -0.062 0.000 1.424 262 E HN 0.745 nan 8.360 nan 0.000 0.485 263 V N -1.768 118.127 119.914 -0.032 0.000 3.177 263 V HA 0.722 4.842 4.120 0.000 0.000 0.319 263 V C 1.516 177.609 176.094 -0.001 0.000 1.125 263 V CA -0.284 62.005 62.300 -0.017 0.000 1.029 263 V CB 1.265 33.084 31.823 -0.007 0.000 1.119 263 V HN 0.213 nan 8.190 nan 0.000 0.452 264 G N 0.261 109.061 108.800 0.001 0.000 2.440 264 G HA2 -0.105 3.855 3.960 0.000 0.000 0.218 264 G HA3 -0.105 3.855 3.960 0.000 0.000 0.218 264 G C 0.617 175.525 174.900 0.012 0.000 1.154 264 G CA 1.457 46.560 45.100 0.006 0.000 0.767 264 G HN 0.972 nan 8.290 nan 0.000 0.552 265 K N 0.489 120.899 120.400 0.017 0.000 2.731 265 K HA 0.281 4.601 4.320 0.000 0.000 0.257 265 K C -0.614 176.007 176.600 0.035 0.000 1.032 265 K CA -0.372 55.930 56.287 0.024 0.000 0.983 265 K CB 0.628 33.140 32.500 0.020 0.000 1.248 265 K HN 0.220 nan 8.250 nan 0.000 0.484 266 Q N 1.779 121.606 119.800 0.045 0.000 2.361 266 Q HA 0.371 4.712 4.340 0.000 0.000 0.276 266 Q C -0.588 175.454 176.000 0.071 0.000 1.022 266 Q CA 0.207 56.049 55.803 0.066 0.000 0.898 266 Q CB 0.978 29.762 28.738 0.077 0.000 1.246 266 Q HN 0.626 nan 8.270 nan 0.000 0.410 267 S N 0.578 116.334 115.700 0.093 0.000 2.550 267 S HA 0.364 4.834 4.470 0.000 0.000 0.270 267 S C -1.069 173.613 174.600 0.138 0.000 1.145 267 S CA -0.845 57.409 58.200 0.089 0.000 0.852 267 S CB 2.141 65.375 63.200 0.056 0.000 1.119 267 S HN 0.496 nan 8.310 nan 0.000 0.465 268 T N 2.692 117.327 114.554 0.135 0.000 2.749 268 T HA 0.579 4.929 4.350 0.000 0.000 0.287 268 T C -0.443 174.270 174.700 0.022 0.000 0.970 268 T CA -0.332 61.856 62.100 0.148 0.000 0.980 268 T CB 0.031 69.022 68.868 0.206 0.000 0.924 268 T HN 0.318 nan 8.240 nan 0.000 0.456 269 L N 2.976 124.159 121.223 -0.068 0.000 2.322 269 L HA 0.649 4.989 4.340 0.000 0.000 0.269 269 L C 0.373 177.158 176.870 -0.142 0.000 1.012 269 L CA -1.106 53.684 54.840 -0.085 0.000 0.815 269 L CB 1.703 43.713 42.059 -0.081 0.000 1.295 269 L HN 0.419 nan 8.230 nan 0.000 0.438 273 R N -0.343 120.132 120.500 -0.041 0.000 2.237 273 R HA 0.088 4.428 4.340 0.000 0.000 0.219 273 R C 1.498 177.929 176.300 0.218 0.000 1.080 273 R CA 1.413 57.523 56.100 0.018 0.000 0.995 273 R CB -0.268 29.805 30.300 -0.379 0.000 0.875 273 R HN 0.516 nan 8.270 nan 0.000 0.462 274 S N -0.721 115.027 115.700 0.080 0.000 2.548 274 S HA 0.224 4.694 4.470 0.000 0.000 0.215 274 S C 0.958 175.548 174.600 -0.017 0.000 0.976 274 S CA 0.010 58.241 58.200 0.051 0.000 0.908 274 S CB 0.395 63.609 63.200 0.022 0.000 0.781 274 S HN 0.477 nan 8.310 nan 0.000 0.519 278 L N 1.932 123.231 121.223 0.126 0.000 2.013 278 L HA 0.145 4.485 4.340 0.000 0.000 0.212 278 L C 2.871 179.763 176.870 0.036 0.000 1.073 278 L CA 3.071 57.966 54.840 0.090 0.000 0.753 278 L CB -1.407 40.689 42.059 0.062 0.000 0.890 278 L HN 1.011 nan 8.230 nan 0.000 0.432 279 A N -0.715 122.122 122.820 0.029 0.000 1.917 279 A HA -0.321 3.999 4.320 0.000 0.000 0.219 279 A C 2.343 179.932 177.584 0.007 0.000 1.182 279 A CA 2.036 54.079 52.037 0.010 0.000 0.633 279 A CB -0.853 18.152 19.000 0.009 0.000 0.819 279 A HN 0.701 nan 8.150 nan 0.000 0.448 280 E N -0.215 119.991 120.200 0.009 0.000 2.072 280 E HA -0.079 4.271 4.350 0.000 0.000 0.191 280 E C 2.110 178.711 176.600 0.001 0.000 0.985 280 E CA 1.069 57.470 56.400 0.002 0.000 0.801 280 E CB -0.316 29.382 29.700 -0.003 0.000 0.750 280 E HN 0.522 nan 8.360 nan 0.000 0.452 281 A N 1.236 124.061 122.820 0.007 0.000 1.883 281 A HA -0.194 4.126 4.320 0.000 0.000 0.217 281 A C 2.230 179.820 177.584 0.010 0.000 1.186 281 A CA 1.523 53.565 52.037 0.008 0.000 0.624 281 A CB -0.813 18.201 19.000 0.023 0.000 0.822 281 A HN 0.344 nan 8.150 nan 0.000 0.444 282 L N -0.851 120.378 121.223 0.009 0.000 2.017 282 L HA -0.142 4.198 4.340 0.000 0.000 0.208 282 L C 2.893 179.763 176.870 -0.000 0.000 1.073 282 L CA 1.235 56.076 54.840 0.002 0.000 0.745 282 L CB -0.955 41.100 42.059 -0.006 0.000 0.894 282 L HN 0.501 nan 8.230 nan 0.000 0.432 283 G N -0.201 108.598 108.800 -0.001 0.000 2.442 283 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 283 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 283 G C 1.331 176.230 174.900 -0.001 0.000 1.141 283 G CA 0.822 45.921 45.100 -0.003 0.000 0.763 283 G HN 0.332 nan 8.290 nan 0.000 0.554 284 N N 1.045 119.744 118.700 -0.001 0.000 2.381 284 N HA 0.021 4.761 4.740 0.000 0.000 0.182 284 N C 1.851 177.364 175.510 0.004 0.000 1.025 284 N CA 0.933 53.982 53.050 -0.002 0.000 0.888 284 N CB -0.205 38.278 38.487 -0.007 0.000 0.965 284 N HN 0.315 nan 8.380 nan 0.000 0.438 285 A N 0.440 123.265 122.820 0.008 0.000 2.411 285 A HA 0.139 4.459 4.320 0.000 0.000 0.251 285 A C 0.101 177.690 177.584 0.009 0.000 1.317 285 A CA -0.184 51.862 52.037 0.014 0.000 0.904 285 A CB -0.406 18.607 19.000 0.021 0.000 0.993 285 A HN 0.261 nan 8.150 nan 0.000 0.504 286 E N -1.686 118.517 120.200 0.005 0.000 2.791 286 E HA -0.195 4.155 4.350 0.000 0.000 0.271 286 E C 0.661 177.261 176.600 -0.001 0.000 1.044 286 E CA 0.490 56.892 56.400 0.002 0.000 0.814 286 E CB -2.325 27.378 29.700 0.004 0.000 1.400 286 E HN 1.879 nan 8.360 nan 0.000 0.423 287 G N -0.201 108.597 108.800 -0.003 0.000 2.781 287 G HA2 -0.248 3.712 3.960 0.000 0.000 0.683 287 G HA3 -0.248 3.712 3.960 0.000 0.000 0.683 287 G C -0.069 174.824 174.900 -0.013 0.000 1.390 287 G CA -0.419 44.676 45.100 -0.008 0.000 0.850 287 G HN 0.220 nan 8.290 nan 0.000 0.557 288 I N 0.736 121.293 120.570 -0.020 0.000 2.710 288 I HA 0.187 4.357 4.170 0.000 0.000 0.286 288 I C 1.497 177.601 176.117 -0.022 0.000 1.181 288 I CA 0.691 61.973 61.300 -0.029 0.000 1.430 288 I CB 1.088 39.067 38.000 -0.035 0.000 1.367 288 I HN 0.616 nan 8.210 nan 0.000 0.577 289 S N 5.672 121.359 115.700 -0.022 0.000 2.481 289 S HA 0.023 4.493 4.470 0.000 0.000 0.282 289 S C 1.081 175.674 174.600 -0.012 0.000 1.243 289 S CA -0.608 57.584 58.200 -0.013 0.000 1.078 289 S CB 0.517 63.711 63.200 -0.010 0.000 0.916 289 S HN 0.524 nan 8.310 nan 0.000 0.495 290 Q N 2.935 122.730 119.800 -0.009 0.000 2.172 290 Q HA 0.019 4.359 4.340 0.000 0.000 0.200 290 Q C 0.472 176.470 176.000 -0.003 0.000 0.964 290 Q CA 1.090 56.889 55.803 -0.008 0.000 0.855 290 Q CB -0.226 28.508 28.738 -0.007 0.000 0.918 290 Q HN 0.738 nan 8.270 nan 0.000 0.444 294 D N 1.147 121.545 120.400 -0.004 0.000 2.396 294 D HA 0.645 5.285 4.640 0.000 0.000 0.225 294 D C 0.965 177.253 176.300 -0.020 0.000 1.121 294 D CA -0.140 53.862 54.000 0.004 0.000 0.853 294 D CB 1.258 42.079 40.800 0.035 0.000 1.043 294 D HN 0.799 nan 8.370 nan 0.000 0.500 295 A N 2.816 125.617 122.820 -0.031 0.000 2.235 295 A HA -0.036 4.284 4.320 0.000 0.000 0.208 295 A C 1.828 179.367 177.584 -0.075 0.000 1.172 295 A CA 1.110 53.115 52.037 -0.053 0.000 0.786 295 A CB -0.492 18.482 19.000 -0.044 0.000 0.804 295 A HN 0.610 nan 8.150 nan 0.000 0.479 296 T N -3.626 110.891 114.554 -0.063 0.000 3.085 296 T HA 0.191 4.541 4.350 0.000 0.000 0.263 296 T C 1.033 175.634 174.700 -0.164 0.000 1.127 296 T CA 0.861 62.909 62.100 -0.087 0.000 1.103 296 T CB -0.024 68.818 68.868 -0.043 0.000 0.921 296 T HN 0.408 nan 8.240 nan 0.000 0.510 297 G N 1.351 110.064 108.800 -0.144 0.000 4.662 297 G HA2 0.589 4.549 3.960 0.000 0.000 0.328 297 G HA3 0.589 4.549 3.960 0.000 0.000 0.328 297 G C -0.448 174.280 174.900 -0.286 0.000 1.451 297 G CA -0.686 44.285 45.100 -0.215 0.000 1.154 297 G HN 0.540 nan 8.290 nan 0.000 0.547 298 I N 1.160 121.444 120.570 -0.477 0.000 2.330 298 I HA 0.471 4.641 4.170 0.000 0.000 0.289 298 I C -0.808 175.081 176.117 -0.380 0.000 1.001 298 I CA -0.652 60.478 61.300 -0.283 0.000 1.193 298 I CB 1.251 39.141 38.000 -0.184 0.000 1.345 298 I HN 0.085 nan 8.210 nan 0.000 0.461 299 F N 5.144 125.125 119.950 0.051 0.000 2.546 299 F HA 0.612 5.139 4.527 0.000 0.000 0.320 299 F C -0.147 175.718 175.800 0.108 0.000 1.076 299 F CA -0.943 57.117 58.000 0.101 0.000 0.928 299 F CB 1.999 41.115 39.000 0.193 0.000 1.189 299 F HN -0.049 nan 8.300 nan 0.000 0.465 300 V N 3.287 123.401 119.914 0.334 0.000 2.448 300 V HA 0.512 4.633 4.120 0.000 0.000 0.295 300 V C -0.733 175.602 176.094 0.402 0.000 1.025 300 V CA -0.821 61.673 62.300 0.324 0.000 0.859 300 V CB 1.731 33.707 31.823 0.256 0.000 0.988 300 V HN 0.502 nan 8.190 nan 0.000 0.431 301 V N 5.703 125.809 119.914 0.320 0.000 2.398 301 V HA 0.609 4.729 4.120 0.000 0.000 0.286 301 V C -0.006 176.246 176.094 0.264 0.000 1.026 301 V CA -0.637 61.810 62.300 0.245 0.000 0.868 301 V CB 1.626 33.539 31.823 0.150 0.000 0.982 301 V HN 0.884 nan 8.190 nan 0.000 0.443 302 R N 3.514 124.168 120.500 0.257 0.000 2.532 302 R HA 0.411 4.751 4.340 0.000 0.000 0.297 302 R C -0.363 176.046 176.300 0.182 0.000 0.984 302 R CA -0.622 55.635 56.100 0.261 0.000 0.884 302 R CB 1.717 32.244 30.300 0.378 0.000 1.182 302 R HN 0.848 nan 8.270 nan 0.000 0.442 303 Q N 3.612 123.506 119.800 0.156 0.000 2.315 303 Q HA 0.037 4.377 4.340 0.000 0.000 0.289 303 Q C -1.212 174.848 176.000 0.099 0.000 1.044 303 Q CA 0.018 55.885 55.803 0.107 0.000 0.920 303 Q CB 0.747 29.536 28.738 0.086 0.000 1.214 303 Q HN 0.455 nan 8.270 nan 0.000 0.392 304 L N 4.586 125.855 121.223 0.077 0.000 2.296 304 L HA 0.455 4.795 4.340 0.000 0.000 0.286 304 L C -1.214 175.684 176.870 0.048 0.000 1.023 304 L CA 0.028 54.911 54.840 0.072 0.000 0.812 304 L CB 1.448 43.552 42.059 0.074 0.000 1.223 304 L HN 0.617 nan 8.230 nan 0.000 0.421 305 K N 3.480 123.906 120.400 0.043 0.000 2.164 305 K HA 0.643 4.963 4.320 0.000 0.000 0.258 305 K C 0.592 177.208 176.600 0.026 0.000 0.951 305 K CA -0.270 56.034 56.287 0.028 0.000 0.844 305 K CB 1.561 34.075 32.500 0.022 0.000 1.099 305 K HN 0.824 nan 8.250 nan 0.000 0.435 306 G N 2.018 110.829 108.800 0.018 0.000 2.225 306 G HA2 -0.295 3.665 3.960 0.000 0.000 0.267 306 G HA3 -0.295 3.665 3.960 0.000 0.000 0.267 306 G C -0.244 174.669 174.900 0.022 0.000 1.024 306 G CA 0.636 45.746 45.100 0.017 0.000 0.784 306 G HN 0.760 nan 8.290 nan 0.000 0.507 307 D N -0.671 119.745 120.400 0.027 0.000 2.425 307 D HA 0.379 5.019 4.640 0.000 0.000 0.247 307 D C 1.855 178.169 176.300 0.023 0.000 1.147 307 D CA -0.396 53.623 54.000 0.031 0.000 0.879 307 D CB 0.515 41.338 40.800 0.038 0.000 1.179 307 D HN 0.191 nan 8.370 nan 0.000 0.456 308 R N 2.095 122.609 120.500 0.023 0.000 2.276 308 R HA 0.007 4.347 4.340 0.000 0.000 0.196 308 R C 1.342 177.653 176.300 0.017 0.000 0.961 308 R CA 0.501 56.612 56.100 0.018 0.000 1.024 308 R CB -0.746 29.565 30.300 0.018 0.000 0.940 308 R HN 0.531 nan 8.270 nan 0.000 0.480 309 T N -2.887 111.679 114.554 0.020 0.000 3.176 309 T HA 0.309 4.659 4.350 0.000 0.000 0.263 309 T C 1.159 175.869 174.700 0.018 0.000 1.021 309 T CA 0.391 62.502 62.100 0.018 0.000 0.905 309 T CB 0.440 69.319 68.868 0.019 0.000 1.057 309 T HN 0.372 nan 8.240 nan 0.000 0.558 310 G N 1.503 110.314 108.800 0.018 0.000 2.176 310 G HA2 -0.222 3.738 3.960 0.000 0.000 0.253 310 G HA3 -0.222 3.738 3.960 0.000 0.000 0.253 310 G C 0.047 174.961 174.900 0.022 0.000 0.979 310 G CA -0.198 44.913 45.100 0.018 0.000 0.641 310 G HN 0.582 nan 8.290 nan 0.000 0.530 311 K N 0.731 121.147 120.400 0.026 0.000 2.401 311 K HA 0.436 4.756 4.320 0.000 0.000 0.278 311 K C 1.688 178.307 176.600 0.031 0.000 1.018 311 K CA 0.100 56.405 56.287 0.030 0.000 0.981 311 K CB 0.856 33.378 32.500 0.037 0.000 0.933 311 K HN 0.681 nan 8.250 nan 0.000 0.477 312 I N -1.528 119.061 120.570 0.031 0.000 4.070 312 I HA 0.335 4.505 4.170 0.000 0.000 0.328 312 I C 0.356 176.496 176.117 0.039 0.000 1.298 312 I CA -0.204 61.111 61.300 0.025 0.000 1.173 312 I CB 0.677 38.681 38.000 0.007 0.000 1.051 312 I HN 0.293 nan 8.210 nan 0.000 0.409 313 A N 0.549 123.397 122.820 0.046 0.000 2.604 313 A HA 0.627 4.947 4.320 0.000 0.000 0.295 313 A C -1.859 175.759 177.584 0.056 0.000 1.067 313 A CA -0.615 51.458 52.037 0.059 0.000 0.683 313 A CB 1.244 20.276 19.000 0.053 0.000 1.281 313 A HN 0.122 nan 8.150 nan 0.000 0.407 314 D N 0.925 121.364 120.400 0.065 0.000 2.168 314 D HA 0.613 5.253 4.640 0.000 0.000 0.246 314 D C -0.730 175.518 176.300 -0.087 0.000 1.050 314 D CA 0.247 54.242 54.000 -0.008 0.000 0.857 314 D CB 1.709 42.470 40.800 -0.065 0.000 1.169 314 D HN 0.426 nan 8.370 nan 0.000 0.453 315 I N 2.361 122.850 120.570 -0.134 0.000 2.418 315 I HA 0.220 4.390 4.170 0.000 0.000 0.287 315 I C -0.964 175.114 176.117 -0.064 0.000 1.008 315 I CA -0.840 60.456 61.300 -0.007 0.000 1.104 315 I CB 1.119 39.163 38.000 0.072 0.000 1.264 315 I HN 0.156 nan 8.210 nan 0.000 0.438 316 Y N 4.744 125.203 120.300 0.266 0.000 2.331 316 Y HA 0.411 4.961 4.550 0.000 0.000 0.338 316 Y C 0.153 176.073 175.900 0.034 0.000 0.976 316 Y CA -0.546 57.636 58.100 0.136 0.000 1.137 316 Y CB 1.308 39.731 38.460 -0.062 0.000 1.172 316 Y HN 0.466 nan 8.280 nan 0.000 0.478 317 Q N 3.874 123.726 119.800 0.086 0.000 2.348 317 Q HA 0.450 4.791 4.340 0.000 0.000 0.265 317 Q C -1.782 174.083 176.000 -0.224 0.000 0.998 317 Q CA -1.083 54.571 55.803 -0.249 0.000 0.831 317 Q CB 1.121 29.693 28.738 -0.276 0.000 1.251 317 Q HN 0.725 nan 8.270 nan 0.000 0.456 318 L N 4.809 125.855 121.223 -0.295 0.000 2.264 318 L HA 0.379 4.719 4.340 0.000 0.000 0.289 318 L C -0.778 175.964 176.870 -0.214 0.000 1.044 318 L CA -0.110 54.604 54.840 -0.209 0.000 0.807 318 L CB 1.114 43.057 42.059 -0.192 0.000 1.192 318 L HN 0.592 nan 8.230 nan 0.000 0.425 319 N N 4.422 123.036 118.700 -0.144 0.000 2.439 319 N HA 0.316 5.056 4.740 0.000 0.000 0.243 319 N C -0.200 175.258 175.510 -0.086 0.000 1.088 319 N CA 0.301 53.282 53.050 -0.115 0.000 0.940 319 N CB 1.194 39.634 38.487 -0.078 0.000 1.180 319 N HN 0.704 nan 8.380 nan 0.000 0.505 320 A N 3.756 126.523 122.820 -0.088 0.000 2.713 320 A HA 0.135 4.455 4.320 0.000 0.000 0.296 320 A C 1.455 179.009 177.584 -0.050 0.000 1.255 320 A CA -0.332 51.667 52.037 -0.064 0.000 0.955 320 A CB -0.048 18.911 19.000 -0.068 0.000 1.149 320 A HN 0.737 nan 8.150 nan 0.000 0.538 321 Q N 0.330 120.102 119.800 -0.046 0.000 2.152 321 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 321 Q C 0.135 176.119 176.000 -0.026 0.000 0.985 321 Q CA 1.224 57.008 55.803 -0.033 0.000 0.863 321 Q CB 0.035 28.756 28.738 -0.029 0.000 0.904 321 Q HN 0.709 nan 8.270 nan 0.000 0.422 322 D N -1.090 119.294 120.400 -0.026 0.000 2.313 322 D HA 0.193 4.833 4.640 0.000 0.000 0.239 322 D C 0.288 176.574 176.300 -0.022 0.000 1.142 322 D CA 0.037 54.024 54.000 -0.021 0.000 0.847 322 D CB 1.447 42.236 40.800 -0.018 0.000 1.082 322 D HN 0.106 nan 8.370 nan 0.000 0.480 323 A N 3.192 126.000 122.820 -0.020 0.000 2.024 323 A HA -0.183 4.137 4.320 0.000 0.000 0.220 323 A C 2.096 179.670 177.584 -0.017 0.000 1.164 323 A CA 1.862 53.887 52.037 -0.020 0.000 0.643 323 A CB -0.464 18.526 19.000 -0.016 0.000 0.806 323 A HN 0.642 nan 8.150 nan 0.000 0.451 324 S N 0.151 115.843 115.700 -0.014 0.000 2.423 324 S HA 0.261 4.731 4.470 0.000 0.000 0.231 324 S C 1.280 175.873 174.600 -0.013 0.000 1.014 324 S CA 0.617 58.810 58.200 -0.011 0.000 0.965 324 S CB -0.869 62.326 63.200 -0.008 0.000 0.785 324 S HN 0.983 nan 8.310 nan 0.000 0.495 328 L N 1.148 122.377 121.223 0.009 0.000 2.141 328 L HA 0.083 4.423 4.340 0.000 0.000 0.209 328 L C 2.440 179.337 176.870 0.045 0.000 1.094 328 L CA 2.038 56.894 54.840 0.026 0.000 0.763 328 L CB -0.817 41.249 42.059 0.012 0.000 0.908 328 L HN 0.536 nan 8.230 nan 0.000 0.437 329 G N -0.352 108.457 108.800 0.015 0.000 2.471 329 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 329 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 329 G C 1.671 176.606 174.900 0.057 0.000 1.125 329 G CA 1.112 46.228 45.100 0.026 0.000 0.775 329 G HN 0.454 nan 8.290 nan 0.000 0.548 330 T N -1.765 112.810 114.554 0.037 0.000 3.085 330 T HA 0.114 4.464 4.350 0.000 0.000 0.263 330 T C 1.675 176.394 174.700 0.032 0.000 1.127 330 T CA 1.261 63.379 62.100 0.029 0.000 1.103 330 T CB 0.004 68.880 68.868 0.015 0.000 0.921 330 T HN 0.438 nan 8.240 nan 0.000 0.510 331 E N -0.569 119.661 120.200 0.051 0.000 2.489 331 E HA 0.292 4.642 4.350 0.000 0.000 0.204 331 E C -0.460 176.165 176.600 0.041 0.000 1.006 331 E CA -0.470 55.950 56.400 0.034 0.000 0.936 331 E CB 0.361 30.079 29.700 0.031 0.000 1.002 331 E HN 0.549 nan 8.360 nan 0.000 0.488 332 F N 2.980 122.889 119.950 -0.068 0.000 2.391 332 F HA 0.182 4.709 4.527 0.000 0.000 0.359 332 F C -0.032 175.709 175.800 -0.098 0.000 1.122 332 F CA -0.845 57.094 58.000 -0.102 0.000 1.120 332 F CB 0.654 39.586 39.000 -0.112 0.000 1.142 332 F HN -0.248 nan 8.300 nan 0.000 0.483 333 Q N 6.802 126.303 119.800 -0.499 0.000 2.267 333 Q HA 0.331 4.671 4.340 0.000 0.000 0.255 333 Q C -0.410 175.391 176.000 -0.332 0.000 0.923 333 Q CA -0.332 55.280 55.803 -0.318 0.000 0.925 333 Q CB 1.954 30.514 28.738 -0.296 0.000 1.195 333 Q HN 0.730 nan 8.270 nan 0.000 0.417 334 L N 1.921 123.086 121.223 -0.097 0.000 2.418 334 L HA 0.273 4.613 4.340 0.000 0.000 0.265 334 L C 0.610 177.439 176.870 -0.068 0.000 1.143 334 L CA -0.321 54.505 54.840 -0.023 0.000 0.809 334 L CB 0.529 42.604 42.059 0.027 0.000 1.124 334 L HN 0.414 nan 8.230 nan 0.000 0.456 335 Q N 1.446 121.233 119.800 -0.023 0.000 2.351 335 Q HA 0.429 4.769 4.340 0.000 0.000 0.273 335 Q C -2.433 173.571 176.000 0.006 0.000 1.077 335 Q CA -2.081 53.715 55.803 -0.012 0.000 0.843 335 Q CB 1.771 30.517 28.738 0.013 0.000 1.367 335 Q HN 0.328 nan 8.270 nan 0.000 0.449 336 P HA -0.077 nan 4.420 nan 0.000 0.265 336 P C -1.155 176.224 177.300 0.132 0.000 1.193 336 P CA 0.719 63.801 63.100 -0.031 0.000 0.765 336 P CB 0.100 31.858 31.700 0.097 0.000 0.823 337 Y N -1.098 119.159 120.300 -0.071 0.000 4.936 337 Y HA -0.223 4.327 4.550 0.000 0.000 0.266 337 Y C 0.630 176.628 175.900 0.164 0.000 0.909 337 Y CA 0.472 58.617 58.100 0.075 0.000 1.828 337 Y CB -2.404 36.168 38.460 0.186 0.000 1.283 337 Y HN 0.351 nan 8.280 nan 0.000 0.511 338 D N 1.247 121.729 120.400 0.138 0.000 2.423 338 D HA 0.339 4.979 4.640 0.000 0.000 0.238 338 D C 0.389 176.827 176.300 0.230 0.000 1.142 338 D CA 0.570 54.686 54.000 0.193 0.000 0.884 338 D CB 0.570 41.460 40.800 0.150 0.000 1.199 338 D HN 0.212 nan 8.370 nan 0.000 0.438 339 I N 1.647 122.395 120.570 0.298 0.000 2.377 339 I HA 0.171 4.341 4.170 0.000 0.000 0.293 339 I C -0.275 176.004 176.117 0.271 0.000 0.987 339 I CA -0.800 60.693 61.300 0.321 0.000 1.185 339 I CB 1.783 39.959 38.000 0.294 0.000 1.341 339 I HN -0.066 nan 8.210 nan 0.000 0.455 340 V N 7.007 127.067 119.914 0.244 0.000 2.370 340 V HA 0.306 4.426 4.120 0.000 0.000 0.283 340 V C -1.002 175.253 176.094 0.269 0.000 1.023 340 V CA -0.631 61.800 62.300 0.219 0.000 0.857 340 V CB 1.222 33.126 31.823 0.135 0.000 0.985 340 V HN 0.500 nan 8.190 nan 0.000 0.443 341 Y N 4.677 125.087 120.300 0.183 0.000 2.406 341 Y HA 0.718 5.268 4.550 0.000 0.000 0.340 341 Y C -0.848 175.190 175.900 0.230 0.000 0.975 341 Y CA -0.865 57.342 58.100 0.178 0.000 1.056 341 Y CB 2.106 40.650 38.460 0.140 0.000 1.210 341 Y HN 0.357 nan 8.280 nan 0.000 0.448 342 V N 5.748 125.207 119.914 -0.758 0.000 2.378 342 V HA 0.301 4.421 4.120 0.000 0.000 0.288 342 V C 0.027 175.667 176.094 -0.757 0.000 1.016 342 V CA -0.766 61.233 62.300 -0.501 0.000 0.840 342 V CB 1.529 33.210 31.823 -0.236 0.000 0.994 342 V HN 0.928 nan 8.190 nan 0.000 0.431 343 T N 3.904 118.256 114.554 -0.337 0.000 2.932 343 T HA 0.153 4.503 4.350 0.000 0.000 0.312 343 T C 0.508 175.190 174.700 -0.030 0.000 1.071 343 T CA 0.304 62.379 62.100 -0.042 0.000 1.128 343 T CB 0.430 69.426 68.868 0.214 0.000 0.984 343 T HN 0.768 nan 8.240 nan 0.000 0.549 344 T N 2.710 117.295 114.554 0.050 0.000 2.882 344 T HA 0.531 4.881 4.350 0.000 0.000 0.287 344 T C 0.457 175.193 174.700 0.061 0.000 0.992 344 T CA -0.754 61.374 62.100 0.046 0.000 1.076 344 T CB 1.033 69.943 68.868 0.070 0.000 0.961 344 T HN 0.758 nan 8.240 nan 0.000 0.490 345 A N 4.508 127.356 122.820 0.046 0.000 2.540 345 A HA 0.303 4.623 4.320 0.000 0.000 0.239 345 A C -1.109 176.517 177.584 0.070 0.000 1.061 345 A CA -1.021 51.045 52.037 0.049 0.000 0.758 345 A CB -0.273 18.748 19.000 0.036 0.000 0.991 345 A HN 0.555 nan 8.150 nan 0.000 0.502 346 P HA -0.208 nan 4.420 nan 0.000 0.216 346 P C 1.422 178.795 177.300 0.121 0.000 1.157 346 P CA 1.236 64.387 63.100 0.085 0.000 0.880 346 P CB -0.011 31.719 31.700 0.050 0.000 0.791 347 L N -1.479 119.796 121.223 0.087 0.000 2.131 347 L HA -0.135 4.205 4.340 0.000 0.000 0.210 347 L C 2.336 179.320 176.870 0.190 0.000 1.092 347 L CA 1.111 56.024 54.840 0.121 0.000 0.759 347 L CB -0.791 41.295 42.059 0.046 0.000 0.903 347 L HN -0.111 nan 8.230 nan 0.000 0.435 348 V N -0.252 119.738 119.914 0.126 0.000 2.358 348 V HA -0.227 3.893 4.120 0.000 0.000 0.246 348 V C 2.553 178.717 176.094 0.115 0.000 1.047 348 V CA 1.582 63.946 62.300 0.107 0.000 1.035 348 V CB -0.563 31.301 31.823 0.068 0.000 0.658 348 V HN 0.435 nan 8.190 nan 0.000 0.452 349 R N -0.893 119.684 120.500 0.128 0.000 2.092 349 R HA -0.179 4.161 4.340 0.000 0.000 0.231 349 R C 2.238 178.620 176.300 0.137 0.000 1.119 349 R CA 1.677 57.846 56.100 0.114 0.000 0.970 349 R CB -0.490 29.878 30.300 0.113 0.000 0.864 349 R HN 0.703 nan 8.270 nan 0.000 0.440 350 W N 2.757 124.065 121.300 0.014 0.000 2.317 350 W HA -0.269 4.391 4.660 0.000 0.000 0.318 350 W C 1.434 177.958 176.519 0.008 0.000 1.227 350 W CA 1.902 59.253 57.345 0.010 0.000 1.269 350 W CB -0.461 29.004 29.460 0.008 0.000 1.155 350 W HN 0.088 nan 8.180 nan 0.000 0.484 351 N N 0.550 119.329 118.700 0.132 0.000 2.381 351 N HA -0.140 4.600 4.740 0.000 0.000 0.182 351 N C 1.886 177.356 175.510 -0.067 0.000 1.025 351 N CA 1.288 54.340 53.050 0.003 0.000 0.888 351 N CB -0.408 38.148 38.487 0.116 0.000 0.965 351 N HN 0.149 nan 8.380 nan 0.000 0.438 352 R N -0.767 119.712 120.500 -0.035 0.000 2.189 352 R HA 0.011 4.351 4.340 0.000 0.000 0.223 352 R C 1.651 177.894 176.300 -0.095 0.000 1.092 352 R CA 0.704 56.778 56.100 -0.043 0.000 0.989 352 R CB 0.064 30.360 30.300 -0.007 0.000 0.876 352 R HN 0.120 nan 8.270 nan 0.000 0.457 353 V N 0.734 120.544 119.914 -0.172 0.000 2.300 353 V HA -0.168 3.952 4.120 0.000 0.000 0.241 353 V C 2.160 178.093 176.094 -0.267 0.000 1.034 353 V CA 1.151 63.315 62.300 -0.227 0.000 1.021 353 V CB -0.275 31.365 31.823 -0.306 0.000 0.662 353 V HN 0.159 nan 8.190 nan 0.000 0.458 354 I N 1.810 122.137 120.570 -0.404 0.000 2.194 354 I HA -0.230 3.940 4.170 0.000 0.000 0.246 354 I C 2.699 178.716 176.117 -0.166 0.000 1.093 354 I CA 2.345 63.444 61.300 -0.335 0.000 1.355 354 I CB -1.587 36.177 38.000 -0.393 0.000 1.046 354 I HN 0.553 nan 8.210 nan 0.000 0.413 355 S N 0.307 115.933 115.700 -0.123 0.000 2.474 355 S HA -0.144 4.326 4.470 0.000 0.000 0.235 355 S C 1.615 176.178 174.600 -0.061 0.000 0.997 355 S CA 0.606 58.765 58.200 -0.068 0.000 0.949 355 S CB -0.237 62.938 63.200 -0.042 0.000 0.766 355 S HN 0.428 nan 8.310 nan 0.000 0.517 356 Q N 0.514 120.267 119.800 -0.078 0.000 2.425 356 Q HA 0.357 4.697 4.340 0.000 0.000 0.204 356 Q C 1.703 177.667 176.000 -0.061 0.000 0.933 356 Q CA 0.446 56.212 55.803 -0.061 0.000 0.939 356 Q CB -0.212 28.488 28.738 -0.064 0.000 1.044 356 Q HN 0.601 nan 8.270 nan 0.000 0.513 357 L N -0.725 120.452 121.223 -0.076 0.000 2.500 357 L HA 0.038 4.378 4.340 0.000 0.000 0.219 357 L C 2.104 178.947 176.870 -0.047 0.000 1.057 357 L CA 0.244 55.045 54.840 -0.066 0.000 0.854 357 L CB -0.235 41.769 42.059 -0.092 0.000 1.078 357 L HN -0.015 nan 8.230 nan 0.000 0.480 358 V N -2.236 117.650 119.914 -0.046 0.000 2.407 358 V HA -0.064 4.056 4.120 0.000 0.000 0.248 358 V C -0.370 175.712 176.094 -0.021 0.000 1.055 358 V CA 1.032 63.313 62.300 -0.032 0.000 1.049 358 V CB -2.188 29.617 31.823 -0.030 0.000 0.662 358 V HN 0.253 nan 8.190 nan 0.000 0.455 359 P HA -0.063 nan 4.420 nan 0.000 0.218 359 P C 1.848 179.147 177.300 -0.001 0.000 1.149 359 P CA 1.972 65.068 63.100 -0.008 0.000 0.817 359 P CB -0.284 31.411 31.700 -0.009 0.000 0.785 360 T N -0.576 113.974 114.554 -0.007 0.000 2.737 360 T HA -0.060 4.290 4.350 0.000 0.000 0.265 360 T C 1.750 176.456 174.700 0.010 0.000 1.038 360 T CA 0.977 63.077 62.100 -0.001 0.000 1.144 360 T CB -0.828 68.034 68.868 -0.009 0.000 0.866 360 T HN 0.063 nan 8.240 nan 0.000 0.434 361 I N 0.953 121.526 120.570 0.004 0.000 2.163 361 I HA -0.205 3.965 4.170 0.000 0.000 0.243 361 I C 2.785 178.926 176.117 0.040 0.000 1.085 361 I CA 1.071 62.380 61.300 0.016 0.000 1.347 361 I CB -0.446 37.553 38.000 -0.002 0.000 1.044 361 I HN 0.221 nan 8.210 nan 0.000 0.408 362 S N 0.508 116.220 115.700 0.020 0.000 2.382 362 S HA -0.116 4.354 4.470 0.000 0.000 0.228 362 S C 2.059 176.710 174.600 0.084 0.000 1.027 362 S CA 1.508 59.729 58.200 0.035 0.000 0.991 362 S CB -0.551 62.651 63.200 0.003 0.000 0.823 362 S HN 0.591 nan 8.310 nan 0.000 0.469 363 G N 0.618 109.450 108.800 0.053 0.000 2.402 363 G HA2 -0.119 3.841 3.960 0.000 0.000 0.216 363 G HA3 -0.119 3.841 3.960 0.000 0.000 0.216 363 G C 1.464 176.394 174.900 0.051 0.000 1.162 363 G CA 1.011 46.139 45.100 0.048 0.000 0.777 363 G HN 0.453 nan 8.290 nan 0.000 0.539 364 V N 0.678 120.622 119.914 0.050 0.000 2.343 364 V HA -0.225 3.895 4.120 0.000 0.000 0.247 364 V C 2.482 178.606 176.094 0.050 0.000 1.051 364 V CA 2.062 64.386 62.300 0.039 0.000 1.036 364 V CB -0.655 31.188 31.823 0.032 0.000 0.654 364 V HN 0.574 nan 8.190 nan 0.000 0.451 365 H N 0.328 119.393 119.070 -0.009 0.000 2.319 365 H HA -0.107 4.449 4.556 0.000 0.000 0.299 365 H C 0.842 176.161 175.328 -0.014 0.000 1.092 365 H CA 1.683 57.724 56.048 -0.013 0.000 1.302 365 H CB -0.013 29.744 29.762 -0.008 0.000 1.373 365 H HN 0.407 nan 8.280 nan 0.000 0.497 369 E N 1.332 121.368 120.200 -0.273 0.000 2.118 369 E HA -0.110 4.240 4.350 0.000 0.000 0.195 369 E C 1.821 178.210 176.600 -0.352 0.000 0.992 369 E CA 1.809 57.980 56.400 -0.382 0.000 0.804 369 E CB -0.051 29.440 29.700 -0.347 0.000 0.741 369 E HN 0.413 nan 8.360 nan 0.000 0.458 370 T N 0.472 114.976 114.554 -0.083 0.000 2.732 370 T HA -0.106 4.244 4.350 0.000 0.000 0.261 370 T C 2.097 176.829 174.700 0.054 0.000 1.040 370 T CA 0.999 63.159 62.100 0.100 0.000 1.145 370 T CB -0.229 68.690 68.868 0.085 0.000 0.866 370 T HN -0.024 nan 8.240 nan 0.000 0.427 371 V N 1.622 121.528 119.914 -0.013 0.000 2.392 371 V HA -0.191 3.929 4.120 0.000 0.000 0.249 371 V C 2.623 178.699 176.094 -0.030 0.000 1.059 371 V CA 1.709 64.001 62.300 -0.013 0.000 1.051 371 V CB -0.637 31.170 31.823 -0.027 0.000 0.658 371 V HN 0.359 nan 8.190 nan 0.000 0.455 372 R N -1.105 119.334 120.500 -0.102 0.000 2.075 372 R HA -0.166 4.174 4.340 0.000 0.000 0.232 372 R C 2.360 178.611 176.300 -0.082 0.000 1.126 372 R CA 1.833 57.852 56.100 -0.135 0.000 0.963 372 R CB -0.371 29.784 30.300 -0.242 0.000 0.858 372 R HN 0.591 nan 8.270 nan 0.000 0.435 373 Y N 0.437 120.722 120.300 -0.025 0.000 2.207 373 Y HA -0.225 4.325 4.550 0.000 0.000 0.287 373 Y C 2.225 178.116 175.900 -0.014 0.000 1.156 373 Y CA 0.414 58.504 58.100 -0.018 0.000 1.182 373 Y CB 0.001 38.451 38.460 -0.017 0.000 0.979 373 Y HN 0.085 nan 8.280 nan 0.000 0.521 374 I N 0.459 121.115 120.570 0.144 0.000 2.423 374 I HA -0.244 3.926 4.170 0.000 0.000 0.254 374 I C 0.776 176.924 176.117 0.051 0.000 1.151 374 I CA 1.259 62.607 61.300 0.079 0.000 1.421 374 I CB -1.131 36.900 38.000 0.051 0.000 1.079 374 I HN 0.159 nan 8.210 nan 0.000 0.431 375 K N 3.038 123.462 120.400 0.041 0.000 2.199 375 K HA 0.032 4.352 4.320 0.000 0.000 0.226 375 K C 0.734 177.360 176.600 0.042 0.000 1.237 375 K CA -0.056 56.248 56.287 0.027 0.000 1.170 375 K CB -0.108 32.397 32.500 0.008 0.000 1.418 375 K HN 0.342 nan 8.250 nan 0.000 0.255 376 R N 0.000 120.526 120.500 0.043 0.000 2.786 376 R HA 0.000 4.340 4.340 0.000 0.000 0.208 376 R CA 0.000 56.129 56.100 0.049 0.000 0.921 376 R CB 0.000 30.322 30.300 0.036 0.000 0.687 376 R HN 0.000 nan 8.270 nan 0.000 0.535