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 3o7m_1_A DATA FIRST_RESID 2 DATA SEQUENCE NIEIKDTLIS EEQLQEKVKE LALQIERDFE GEEIVVIAVL KGSFVFAADL DATA SEQUENCE IRHIKNDVTI DFISASSYGX XXXXXXKVKL LKDIDVNITG KNVIVVEDII DATA SEQUENCE DSGLTLHFLK DHFFMHKPKA LKFCTLLDKP ERRKVDLTAE YVGFQIPDEF DATA SEQUENCE IVGYGIDCAE KYRNLPFIAS VVT 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.518 175.510 0.013 0.000 1.280 2 N CA 0.000 53.056 53.050 0.009 0.000 0.885 2 N CB 0.000 38.498 38.487 0.018 0.000 1.341 3 I N 1.774 122.363 120.570 0.032 0.000 2.460 3 I HA 0.336 4.506 4.170 0.000 0.000 0.298 3 I C 0.069 176.241 176.117 0.091 0.000 0.989 3 I CA -0.141 61.185 61.300 0.043 0.000 1.173 3 I CB 1.275 39.307 38.000 0.053 0.000 1.338 3 I HN 0.680 nan 8.210 nan 0.000 0.456 4 E N 5.727 125.960 120.200 0.055 0.000 2.383 4 E HA 0.537 4.888 4.350 0.000 0.000 0.275 4 E C -1.095 175.493 176.600 -0.020 0.000 0.918 4 E CA -0.851 55.585 56.400 0.060 0.000 0.764 4 E CB 2.228 31.959 29.700 0.053 0.000 1.252 4 E HN 0.340 nan 8.360 nan 0.000 0.449 5 I N 2.358 122.899 120.570 -0.048 0.000 2.710 5 I HA -0.026 4.144 4.170 0.000 0.000 0.286 5 I C 1.237 177.343 176.117 -0.018 0.000 1.181 5 I CA 0.409 61.657 61.300 -0.088 0.000 1.430 5 I CB 0.690 38.665 38.000 -0.043 0.000 1.367 5 I HN 0.717 nan 8.210 nan 0.000 0.577 6 K N 4.128 124.518 120.400 -0.017 0.000 2.230 6 K HA 0.137 4.457 4.320 0.000 0.000 0.219 6 K C -0.183 176.415 176.600 -0.003 0.000 1.033 6 K CA 0.262 56.548 56.287 -0.001 0.000 0.937 6 K CB 0.525 33.029 32.500 0.006 0.000 1.018 6 K HN 0.563 nan 8.250 nan 0.000 0.463 7 D N 0.317 120.713 120.400 -0.005 0.000 2.490 7 D HA 0.195 4.835 4.640 0.000 0.000 0.232 7 D C -1.158 175.140 176.300 -0.003 0.000 1.053 7 D CA -0.384 53.606 54.000 -0.016 0.000 0.914 7 D CB 2.159 42.943 40.800 -0.026 0.000 1.431 7 D HN 0.037 nan 8.370 nan 0.000 0.483 8 T N 1.289 115.816 114.554 -0.045 0.000 2.794 8 T HA 0.223 4.573 4.350 0.000 0.000 0.296 8 T C 1.522 176.192 174.700 -0.050 0.000 0.949 8 T CA -0.096 61.975 62.100 -0.048 0.000 1.101 8 T CB 0.554 69.279 68.868 -0.237 0.000 0.905 8 T HN 0.169 nan 8.240 nan 0.000 0.516 9 L N 3.187 124.390 121.223 -0.033 0.000 2.388 9 L HA 0.449 4.789 4.340 0.000 0.000 0.209 9 L C 0.292 177.066 176.870 -0.159 0.000 1.061 9 L CA 0.545 55.331 54.840 -0.090 0.000 0.834 9 L CB 0.190 42.192 42.059 -0.096 0.000 1.029 9 L HN 0.510 nan 8.230 nan 0.000 0.473 10 I N -0.237 120.227 120.570 -0.177 0.000 2.534 10 I HA 0.156 4.326 4.170 0.000 0.000 0.286 10 I C 0.058 176.092 176.117 -0.139 0.000 1.094 10 I CA -0.450 60.684 61.300 -0.278 0.000 1.055 10 I CB 2.097 39.727 38.000 -0.618 0.000 1.225 10 I HN -0.021 nan 8.210 nan 0.000 0.435 11 S N 3.396 119.034 115.700 -0.104 0.000 2.608 11 S HA 0.142 4.612 4.470 0.000 0.000 0.261 11 S C 1.070 175.663 174.600 -0.010 0.000 1.314 11 S CA -0.164 58.008 58.200 -0.047 0.000 0.992 11 S CB 1.575 64.734 63.200 -0.067 0.000 0.935 11 S HN 0.819 nan 8.310 nan 0.000 0.564 12 E N 0.633 120.869 120.200 0.060 0.000 2.058 12 E HA -0.237 4.114 4.350 0.000 0.000 0.194 12 E C 1.850 178.470 176.600 0.034 0.000 0.997 12 E CA 1.647 58.089 56.400 0.070 0.000 0.801 12 E CB -0.219 29.557 29.700 0.126 0.000 0.746 12 E HN 0.844 nan 8.360 nan 0.000 0.450 13 E N -0.036 120.181 120.200 0.028 0.000 2.077 13 E HA -0.228 4.122 4.350 0.000 0.000 0.193 13 E C 2.282 178.899 176.600 0.028 0.000 0.989 13 E CA 1.272 57.689 56.400 0.028 0.000 0.800 13 E CB 0.009 29.720 29.700 0.019 0.000 0.746 13 E HN 0.363 nan 8.360 nan 0.000 0.452 14 Q N 0.226 120.037 119.800 0.019 0.000 2.124 14 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 14 Q C 2.329 178.402 176.000 0.121 0.000 0.977 14 Q CA 0.978 56.820 55.803 0.066 0.000 0.850 14 Q CB -0.048 28.715 28.738 0.042 0.000 0.901 14 Q HN 0.295 nan 8.270 nan 0.000 0.429 15 L N 0.251 121.477 121.223 0.004 0.000 2.046 15 L HA -0.251 4.090 4.340 0.000 0.000 0.208 15 L C 2.611 179.506 176.870 0.041 0.000 1.077 15 L CA 1.133 55.946 54.840 -0.045 0.000 0.747 15 L CB -0.354 41.466 42.059 -0.399 0.000 0.896 15 L HN 0.242 nan 8.230 nan 0.000 0.432 16 Q N 0.643 120.472 119.800 0.047 0.000 2.050 16 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 16 Q C 1.966 177.975 176.000 0.015 0.000 0.980 16 Q CA 1.843 57.686 55.803 0.068 0.000 0.840 16 Q CB -0.119 28.663 28.738 0.074 0.000 0.898 16 Q HN 0.456 nan 8.270 nan 0.000 0.424 17 E N -0.427 119.787 120.200 0.023 0.000 2.077 17 E HA -0.218 4.132 4.350 0.000 0.000 0.193 17 E C 1.851 178.444 176.600 -0.013 0.000 0.989 17 E CA 1.328 57.727 56.400 -0.002 0.000 0.800 17 E CB -0.078 29.634 29.700 0.019 0.000 0.746 17 E HN 0.104 nan 8.360 nan 0.000 0.452 18 K N 0.833 121.250 120.400 0.028 0.000 2.103 18 K HA -0.070 4.250 4.320 0.000 0.000 0.204 18 K C 1.905 178.517 176.600 0.021 0.000 1.052 18 K CA 0.670 56.936 56.287 -0.034 0.000 0.945 18 K CB -0.270 32.152 32.500 -0.131 0.000 0.722 18 K HN -0.066 nan 8.250 nan 0.000 0.443 19 V N 1.420 121.393 119.914 0.098 0.000 2.332 19 V HA -0.282 3.838 4.120 0.000 0.000 0.248 19 V C 2.092 178.182 176.094 -0.008 0.000 1.055 19 V CA 2.037 64.433 62.300 0.161 0.000 1.038 19 V CB -0.399 31.573 31.823 0.248 0.000 0.651 19 V HN 0.350 nan 8.190 nan 0.000 0.450 20 K N -0.293 120.007 120.400 -0.166 0.000 2.057 20 K HA -0.212 4.108 4.320 0.000 0.000 0.207 20 K C 2.172 178.713 176.600 -0.100 0.000 1.049 20 K CA 1.810 57.935 56.287 -0.269 0.000 0.931 20 K CB -0.221 32.093 32.500 -0.310 0.000 0.714 20 K HN 0.562 nan 8.250 nan 0.000 0.440 21 E N 0.802 120.967 120.200 -0.059 0.000 2.058 21 E HA -0.186 4.164 4.350 0.000 0.000 0.194 21 E C 2.107 178.707 176.600 0.001 0.000 0.997 21 E CA 1.074 57.456 56.400 -0.028 0.000 0.801 21 E CB -0.109 29.569 29.700 -0.038 0.000 0.746 21 E HN 0.227 nan 8.360 nan 0.000 0.450 22 L N 0.528 121.761 121.223 0.018 0.000 2.046 22 L HA -0.185 4.155 4.340 0.000 0.000 0.208 22 L C 2.637 179.490 176.870 -0.028 0.000 1.077 22 L CA 0.976 55.843 54.840 0.044 0.000 0.747 22 L CB -0.535 41.591 42.059 0.112 0.000 0.896 22 L HN 0.152 nan 8.230 nan 0.000 0.432 23 A N 0.199 123.006 122.820 -0.023 0.000 1.908 23 A HA -0.195 4.126 4.320 0.000 0.000 0.218 23 A C 2.266 179.843 177.584 -0.012 0.000 1.181 23 A CA 1.525 53.545 52.037 -0.028 0.000 0.627 23 A CB -0.740 18.287 19.000 0.045 0.000 0.818 23 A HN 0.362 nan 8.150 nan 0.000 0.445 24 L N -1.256 119.968 121.223 0.001 0.000 2.046 24 L HA -0.243 4.097 4.340 0.000 0.000 0.208 24 L C 2.889 179.774 176.870 0.025 0.000 1.077 24 L CA 1.792 56.640 54.840 0.013 0.000 0.747 24 L CB -0.418 41.646 42.059 0.008 0.000 0.896 24 L HN 0.479 nan 8.230 nan 0.000 0.432 25 Q N 0.515 120.339 119.800 0.041 0.000 2.079 25 Q HA -0.158 4.183 4.340 0.000 0.000 0.200 25 Q C 2.048 178.112 176.000 0.108 0.000 0.974 25 Q CA 1.646 57.509 55.803 0.099 0.000 0.840 25 Q CB -0.188 28.667 28.738 0.195 0.000 0.898 25 Q HN 0.459 nan 8.270 nan 0.000 0.430 26 I N 0.313 120.878 120.570 -0.008 0.000 2.226 26 I HA -0.280 3.890 4.170 0.000 0.000 0.245 26 I C 2.094 178.284 176.117 0.122 0.000 1.100 26 I CA 1.504 62.795 61.300 -0.014 0.000 1.374 26 I CB -0.279 37.587 38.000 -0.224 0.000 1.057 26 I HN 0.305 nan 8.210 nan 0.000 0.413 27 E N 0.435 120.668 120.200 0.055 0.000 2.110 27 E HA -0.232 4.118 4.350 0.000 0.000 0.193 27 E C 2.359 178.994 176.600 0.058 0.000 0.988 27 E CA 1.081 57.519 56.400 0.063 0.000 0.804 27 E CB -0.052 29.668 29.700 0.034 0.000 0.745 27 E HN 0.452 nan 8.360 nan 0.000 0.458 28 R N 0.588 121.109 120.500 0.035 0.000 2.073 28 R HA -0.092 4.248 4.340 0.000 0.000 0.229 28 R C 1.842 178.114 176.300 -0.047 0.000 1.120 28 R CA 1.274 57.377 56.100 0.005 0.000 0.967 28 R CB -0.040 30.263 30.300 0.005 0.000 0.862 28 R HN 0.094 nan 8.270 nan 0.000 0.436 29 D N -0.166 120.183 120.400 -0.087 0.000 2.218 29 D HA -0.127 4.513 4.640 0.000 0.000 0.204 29 D C 0.450 176.364 176.300 -0.643 0.000 0.976 29 D CA 1.272 55.069 54.000 -0.339 0.000 0.853 29 D CB 0.098 40.683 40.800 -0.357 0.000 0.939 29 D HN 0.197 nan 8.370 nan 0.000 0.481 30 F N 0.330 120.292 119.950 0.020 0.000 2.850 30 F HA 0.194 4.721 4.527 0.000 0.000 0.329 30 F C 0.582 176.378 175.800 -0.008 0.000 1.182 30 F CA -0.736 57.265 58.000 0.001 0.000 1.270 30 F CB 0.237 39.226 39.000 -0.018 0.000 0.979 30 F HN -0.310 nan 8.300 nan 0.000 0.506 31 E N 0.746 120.988 120.200 0.071 0.000 2.480 31 E HA 0.289 4.640 4.350 0.000 0.000 0.258 31 E C 1.362 177.993 176.600 0.051 0.000 0.984 31 E CA 1.095 57.526 56.400 0.051 0.000 0.930 31 E CB 0.377 30.088 29.700 0.017 0.000 0.936 31 E HN 0.611 nan 8.360 nan 0.000 0.466 32 G N 3.561 112.388 108.800 0.045 0.000 2.179 32 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 32 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 32 G C -0.131 174.793 174.900 0.040 0.000 0.977 32 G CA 0.473 45.593 45.100 0.034 0.000 0.641 32 G HN 0.584 nan 8.290 nan 0.000 0.533 33 E N 0.096 120.335 120.200 0.065 0.000 2.299 33 E HA 0.509 4.859 4.350 0.000 0.000 0.265 33 E C -0.273 176.338 176.600 0.018 0.000 0.911 33 E CA -0.915 55.521 56.400 0.060 0.000 0.789 33 E CB 1.512 31.288 29.700 0.127 0.000 1.246 33 E HN 0.454 nan 8.360 nan 0.000 0.427 34 E N 1.118 121.306 120.200 -0.020 0.000 2.373 34 E HA 0.363 4.713 4.350 0.000 0.000 0.263 34 E C -0.374 176.141 176.600 -0.142 0.000 1.073 34 E CA -0.014 56.345 56.400 -0.069 0.000 0.894 34 E CB 0.957 30.615 29.700 -0.070 0.000 1.008 34 E HN 0.269 nan 8.360 nan 0.000 0.420 35 I N 1.020 121.475 120.570 -0.192 0.000 2.647 35 I HA 0.259 4.429 4.170 0.000 0.000 0.295 35 I C -0.926 175.028 176.117 -0.272 0.000 1.078 35 I CA -1.091 60.020 61.300 -0.315 0.000 1.048 35 I CB 2.179 39.959 38.000 -0.367 0.000 1.239 35 I HN 0.172 nan 8.210 nan 0.000 0.421 36 V N 5.943 125.668 119.914 -0.314 0.000 2.384 36 V HA 0.367 4.487 4.120 0.000 0.000 0.287 36 V C -0.191 175.697 176.094 -0.344 0.000 1.020 36 V CA -0.681 61.446 62.300 -0.290 0.000 0.850 36 V CB 1.780 33.437 31.823 -0.276 0.000 0.987 36 V HN 0.385 nan 8.190 nan 0.000 0.436 37 V N 6.868 126.590 119.914 -0.320 0.000 2.370 37 V HA 0.481 4.601 4.120 0.000 0.000 0.279 37 V C -0.090 175.784 176.094 -0.365 0.000 1.029 37 V CA -0.316 61.782 62.300 -0.337 0.000 0.870 37 V CB 1.530 33.172 31.823 -0.302 0.000 0.984 37 V HN 0.676 nan 8.190 nan 0.000 0.451 38 I N 4.620 124.966 120.570 -0.372 0.000 2.354 38 I HA 0.587 4.757 4.170 0.000 0.000 0.286 38 I C 0.516 176.502 176.117 -0.218 0.000 1.007 38 I CA -0.415 60.678 61.300 -0.344 0.000 1.167 38 I CB 1.568 39.317 38.000 -0.417 0.000 1.320 38 I HN 0.647 nan 8.210 nan 0.000 0.458 39 A N 6.658 129.333 122.820 -0.242 0.000 2.328 39 A HA 0.561 4.881 4.320 0.000 0.000 0.284 39 A C -0.123 177.567 177.584 0.178 0.000 1.160 39 A CA -0.405 51.620 52.037 -0.021 0.000 0.818 39 A CB 0.597 19.604 19.000 0.010 0.000 1.087 39 A HN 0.489 nan 8.150 nan 0.000 0.504 40 V N 5.032 125.077 119.914 0.218 0.000 2.405 40 V HA 0.114 4.234 4.120 0.000 0.000 0.264 40 V C 0.503 176.751 176.094 0.257 0.000 1.048 40 V CA 0.037 62.485 62.300 0.246 0.000 0.966 40 V CB 0.025 31.991 31.823 0.238 0.000 1.015 40 V HN 0.743 nan 8.190 nan 0.000 0.477 41 L N 5.001 126.372 121.223 0.247 0.000 2.464 41 L HA 0.264 4.604 4.340 0.000 0.000 0.264 41 L C 1.349 178.305 176.870 0.144 0.000 1.199 41 L CA 0.014 54.966 54.840 0.188 0.000 0.818 41 L CB 0.511 42.630 42.059 0.099 0.000 1.102 41 L HN 0.618 nan 8.230 nan 0.000 0.473 42 K N 1.204 121.679 120.400 0.126 0.000 2.244 42 K HA 0.066 4.386 4.320 0.000 0.000 0.200 42 K C 1.859 178.624 176.600 0.275 0.000 1.052 42 K CA 0.715 57.077 56.287 0.126 0.000 0.980 42 K CB -0.003 32.527 32.500 0.049 0.000 0.838 42 K HN 0.880 nan 8.250 nan 0.000 0.481 43 G N 1.525 110.468 108.800 0.238 0.000 2.501 43 G HA2 -0.255 3.706 3.960 0.000 0.000 0.220 43 G HA3 -0.255 3.706 3.960 0.000 0.000 0.220 43 G C 1.432 176.479 174.900 0.245 0.000 1.114 43 G CA 1.272 46.519 45.100 0.246 0.000 0.757 43 G HN 0.387 nan 8.290 nan 0.000 0.559 44 S N 0.493 116.365 115.700 0.286 0.000 2.593 44 S HA 0.072 4.543 4.470 0.000 0.000 0.217 44 S C 1.931 176.682 174.600 0.252 0.000 0.966 44 S CA 0.545 58.919 58.200 0.289 0.000 0.914 44 S CB -0.552 62.833 63.200 0.308 0.000 0.776 44 S HN 0.589 nan 8.310 nan 0.000 0.523 45 F N 1.414 121.444 119.950 0.133 0.000 2.216 45 F HA 0.066 4.593 4.527 0.000 0.000 0.300 45 F C 1.704 177.528 175.800 0.040 0.000 1.085 45 F CA 0.580 58.656 58.000 0.126 0.000 1.326 45 F CB -0.686 38.373 39.000 0.098 0.000 1.027 45 F HN 0.087 nan 8.300 nan 0.000 0.497 46 V N 0.567 119.947 119.914 -0.890 0.000 2.323 46 V HA -0.226 3.894 4.120 0.000 0.000 0.244 46 V C 2.303 178.114 176.094 -0.472 0.000 1.041 46 V CA 1.856 63.632 62.300 -0.873 0.000 1.025 46 V CB -1.015 30.150 31.823 -1.097 0.000 0.656 46 V HN 0.476 nan 8.190 nan 0.000 0.451 47 F N 2.000 121.661 119.950 -0.481 0.000 2.095 47 F HA -0.211 4.316 4.527 0.000 0.000 0.298 47 F C 2.279 178.076 175.800 -0.006 0.000 1.104 47 F CA 1.440 59.394 58.000 -0.077 0.000 1.232 47 F CB -0.929 38.154 39.000 0.138 0.000 0.987 47 F HN 0.081 nan 8.300 nan 0.000 0.475 48 A N 0.516 123.263 122.820 -0.122 0.000 1.902 48 A HA -0.047 4.273 4.320 0.000 0.000 0.217 48 A C 2.504 180.010 177.584 -0.130 0.000 1.181 48 A CA 2.155 54.065 52.037 -0.211 0.000 0.623 48 A CB -1.626 17.332 19.000 -0.069 0.000 0.818 48 A HN 0.544 nan 8.150 nan 0.000 0.443 49 A N -0.054 122.733 122.820 -0.055 0.000 1.908 49 A HA -0.214 4.106 4.320 0.000 0.000 0.218 49 A C 1.795 179.361 177.584 -0.030 0.000 1.181 49 A CA 2.090 54.113 52.037 -0.024 0.000 0.627 49 A CB -0.611 18.380 19.000 -0.015 0.000 0.818 49 A HN 0.468 nan 8.150 nan 0.000 0.445 50 D N -0.763 119.636 120.400 -0.001 0.000 2.123 50 D HA -0.066 4.574 4.640 0.000 0.000 0.200 50 D C 1.862 178.238 176.300 0.126 0.000 0.976 50 D CA 1.019 55.083 54.000 0.106 0.000 0.831 50 D CB -0.398 40.553 40.800 0.251 0.000 0.974 50 D HN 0.319 nan 8.370 nan 0.000 0.469 51 L N 1.405 122.630 121.223 0.004 0.000 2.017 51 L HA -0.093 4.247 4.340 0.000 0.000 0.208 51 L C 2.203 179.039 176.870 -0.056 0.000 1.073 51 L CA 1.360 56.162 54.840 -0.063 0.000 0.745 51 L CB -0.645 41.176 42.059 -0.398 0.000 0.894 51 L HN 0.135 nan 8.230 nan 0.000 0.432 52 I N -3.051 117.450 120.570 -0.115 0.000 2.454 52 I HA -0.216 3.955 4.170 0.000 0.000 0.254 52 I C 2.172 178.231 176.117 -0.097 0.000 1.156 52 I CA 1.170 62.403 61.300 -0.112 0.000 1.433 52 I CB -0.594 37.330 38.000 -0.127 0.000 1.082 52 I HN 0.167 nan 8.210 nan 0.000 0.432 53 R N 0.031 120.462 120.500 -0.116 0.000 2.339 53 R HA 0.025 4.365 4.340 0.000 0.000 0.199 53 R C 1.130 177.205 176.300 -0.375 0.000 1.018 53 R CA 0.491 56.463 56.100 -0.213 0.000 1.036 53 R CB -0.211 29.954 30.300 -0.226 0.000 0.899 53 R HN 0.603 nan 8.270 nan 0.000 0.473 54 H N -0.888 118.166 119.070 -0.027 0.000 2.755 54 H HA 0.235 4.792 4.556 0.000 0.000 0.273 54 H C 0.079 175.388 175.328 -0.031 0.000 1.055 54 H CA 0.006 56.044 56.048 -0.017 0.000 1.191 54 H CB 0.821 30.582 29.762 -0.002 0.000 1.536 54 H HN 0.013 nan 8.280 nan 0.000 0.529 55 I N 2.205 122.786 120.570 0.019 0.000 2.312 55 I HA 0.071 4.241 4.170 0.000 0.000 0.290 55 I C 0.742 176.843 176.117 -0.027 0.000 1.008 55 I CA -0.321 60.972 61.300 -0.012 0.000 1.226 55 I CB 1.424 39.388 38.000 -0.060 0.000 1.371 55 I HN -0.214 nan 8.210 nan 0.000 0.468 56 K N 3.563 123.956 120.400 -0.011 0.000 2.379 56 K HA 0.153 4.473 4.320 0.000 0.000 0.194 56 K C 0.238 176.826 176.600 -0.020 0.000 1.031 56 K CA 0.079 56.357 56.287 -0.016 0.000 1.037 56 K CB -0.432 32.066 32.500 -0.003 0.000 0.824 56 K HN 0.501 nan 8.250 nan 0.000 0.516 57 N N 2.216 120.903 118.700 -0.020 0.000 2.307 57 N HA -0.098 4.642 4.740 0.000 0.000 0.230 57 N C -0.045 175.439 175.510 -0.043 0.000 1.297 57 N CA 0.152 53.188 53.050 -0.024 0.000 0.884 57 N CB 0.223 38.696 38.487 -0.024 0.000 1.115 57 N HN 0.017 nan 8.380 nan 0.000 0.436 58 D N 0.499 120.874 120.400 -0.042 0.000 2.412 58 D HA 0.049 4.689 4.640 0.000 0.000 0.257 58 D C -1.124 175.128 176.300 -0.079 0.000 1.217 58 D CA 0.199 54.168 54.000 -0.053 0.000 0.897 58 D CB 0.251 41.025 40.800 -0.044 0.000 1.132 58 D HN 0.011 nan 8.370 nan 0.000 0.493 59 V N 3.970 123.832 119.914 -0.088 0.000 2.604 59 V HA 0.367 4.487 4.120 0.000 0.000 0.305 59 V C 0.422 176.446 176.094 -0.116 0.000 1.043 59 V CA -0.681 61.547 62.300 -0.120 0.000 0.888 59 V CB 2.229 33.977 31.823 -0.125 0.000 0.995 59 V HN 0.572 nan 8.190 nan 0.000 0.429 60 T N 5.911 120.381 114.554 -0.141 0.000 2.855 60 T HA 0.711 5.061 4.350 0.000 0.000 0.281 60 T C -0.451 174.140 174.700 -0.181 0.000 1.007 60 T CA -0.196 61.823 62.100 -0.134 0.000 1.009 60 T CB 1.106 69.900 68.868 -0.124 0.000 0.983 60 T HN 0.387 nan 8.240 nan 0.000 0.455 61 I N 2.353 122.815 120.570 -0.181 0.000 2.569 61 I HA 0.586 4.756 4.170 0.000 0.000 0.296 61 I C -0.505 175.428 176.117 -0.307 0.000 1.028 61 I CA -0.753 60.380 61.300 -0.278 0.000 1.082 61 I CB 2.175 40.012 38.000 -0.271 0.000 1.264 61 I HN 0.501 nan 8.210 nan 0.000 0.429 62 D N 3.540 123.669 120.400 -0.452 0.000 2.626 62 D HA 0.570 5.210 4.640 0.000 0.000 0.278 62 D C -1.639 174.280 176.300 -0.635 0.000 1.211 62 D CA -0.264 53.516 54.000 -0.367 0.000 0.903 62 D CB 2.218 42.938 40.800 -0.134 0.000 1.408 62 D HN 0.140 nan 8.370 nan 0.000 0.454 63 F N 0.368 120.329 119.950 0.018 0.000 2.577 63 F HA 0.652 5.179 4.527 0.000 0.000 0.318 63 F C -0.095 175.759 175.800 0.089 0.000 1.065 63 F CA -0.946 57.083 58.000 0.047 0.000 0.929 63 F CB 1.899 40.919 39.000 0.034 0.000 1.237 63 F HN 0.139 nan 8.300 nan 0.000 0.468 64 I N 0.934 121.688 120.570 0.307 0.000 2.730 64 I HA 0.650 4.820 4.170 0.000 0.000 0.298 64 I C -1.146 175.092 176.117 0.201 0.000 1.089 64 I CA -0.060 61.391 61.300 0.252 0.000 1.041 64 I CB 2.076 40.272 38.000 0.327 0.000 1.235 64 I HN 0.464 nan 8.210 nan 0.000 0.423 65 S N 5.331 121.111 115.700 0.132 0.000 2.614 65 S HA 0.946 5.416 4.470 0.000 0.000 0.288 65 S C -1.222 173.411 174.600 0.055 0.000 1.137 65 S CA -0.025 58.230 58.200 0.092 0.000 0.992 65 S CB 1.218 64.457 63.200 0.065 0.000 1.026 65 S HN 0.979 nan 8.310 nan 0.000 0.486 66 A N 2.691 125.542 122.820 0.052 0.000 2.556 66 A HA 0.932 5.252 4.320 0.000 0.000 0.294 66 A C -0.702 176.896 177.584 0.025 0.000 1.091 66 A CA -0.620 51.431 52.037 0.024 0.000 0.704 66 A CB 1.728 20.743 19.000 0.024 0.000 1.300 66 A HN 1.549 nan 8.150 nan 0.000 0.406 67 S N 0.166 115.872 115.700 0.010 0.000 2.575 67 S HA 0.728 5.198 4.470 0.000 0.000 0.278 67 S C -0.346 174.275 174.600 0.034 0.000 1.139 67 S CA 0.122 58.338 58.200 0.026 0.000 0.954 67 S CB 1.204 64.422 63.200 0.030 0.000 1.054 67 S HN 1.969 nan 8.310 nan 0.000 0.483 68 S N 2.015 117.727 115.700 0.021 0.000 2.687 68 S HA 0.912 5.382 4.470 0.000 0.000 0.283 68 S C -0.538 174.116 174.600 0.091 0.000 1.170 68 S CA -0.670 57.513 58.200 -0.028 0.000 1.008 68 S CB 0.500 63.637 63.200 -0.105 0.000 1.026 68 S HN 1.451 nan 8.310 nan 0.000 0.541 69 Y N -2.180 118.073 120.300 -0.078 0.000 2.728 69 Y HA 0.843 5.394 4.550 0.000 0.000 0.330 69 Y C 0.142 176.015 175.900 -0.045 0.000 1.234 69 Y CA -0.609 57.459 58.100 -0.053 0.000 1.070 69 Y CB 0.481 38.908 38.460 -0.054 0.000 1.300 69 Y HN 1.492 nan 8.280 nan 0.000 0.467 79 V N 1.988 121.372 119.914 -0.884 0.000 2.888 79 V HA 0.432 4.552 4.120 0.000 0.000 0.309 79 V C -0.865 174.914 176.094 -0.526 0.000 1.114 79 V CA -0.946 60.923 62.300 -0.719 0.000 0.940 79 V CB 2.287 33.570 31.823 -0.900 0.000 1.021 79 V HN 0.396 nan 8.190 nan 0.000 0.426 80 K N 2.785 123.100 120.400 -0.142 0.000 2.182 80 K HA 0.647 4.967 4.320 0.000 0.000 0.262 80 K C -1.427 175.144 176.600 -0.049 0.000 0.957 80 K CA -0.768 55.496 56.287 -0.038 0.000 0.842 80 K CB 1.615 34.133 32.500 0.029 0.000 1.099 80 K HN 0.491 nan 8.250 nan 0.000 0.438 81 L N 6.172 127.380 121.223 -0.026 0.000 2.265 81 L HA 0.220 4.560 4.340 0.000 0.000 0.288 81 L C 0.412 177.275 176.870 -0.012 0.000 1.058 81 L CA 0.247 55.065 54.840 -0.036 0.000 0.809 81 L CB 0.964 42.968 42.059 -0.092 0.000 1.179 81 L HN 0.816 nan 8.230 nan 0.000 0.429 82 L N 2.710 123.932 121.223 -0.001 0.000 2.253 82 L HA 0.221 4.561 4.340 0.000 0.000 0.205 82 L C 0.271 177.152 176.870 0.019 0.000 1.078 82 L CA 0.250 55.094 54.840 0.007 0.000 0.805 82 L CB -0.129 41.934 42.059 0.008 0.000 0.963 82 L HN 0.511 nan 8.230 nan 0.000 0.459 83 K N 0.342 120.762 120.400 0.034 0.000 2.615 83 K HA 0.258 4.578 4.320 0.000 0.000 0.249 83 K C -1.337 175.313 176.600 0.083 0.000 0.977 83 K CA -0.390 55.931 56.287 0.057 0.000 0.833 83 K CB 1.357 33.894 32.500 0.061 0.000 1.208 83 K HN -0.206 nan 8.250 nan 0.000 0.443 84 D N 2.683 123.142 120.400 0.098 0.000 2.387 84 D HA 0.290 4.930 4.640 0.000 0.000 0.251 84 D C 0.153 176.565 176.300 0.186 0.000 1.141 84 D CA -0.630 53.461 54.000 0.152 0.000 0.987 84 D CB 0.743 41.654 40.800 0.184 0.000 1.116 84 D HN 0.616 nan 8.370 nan 0.000 0.491 85 I N -1.106 119.607 120.570 0.238 0.000 2.720 85 I HA 0.213 4.383 4.170 0.000 0.000 0.287 85 I C 0.258 176.472 176.117 0.161 0.000 1.090 85 I CA -0.330 61.084 61.300 0.189 0.000 1.384 85 I CB 0.811 38.913 38.000 0.170 0.000 1.420 85 I HN 0.135 nan 8.210 nan 0.000 0.575 86 D N 3.064 123.532 120.400 0.114 0.000 2.324 86 D HA 0.044 4.684 4.640 0.000 0.000 0.212 86 D C 0.973 177.316 176.300 0.070 0.000 0.984 86 D CA 0.711 54.766 54.000 0.091 0.000 0.885 86 D CB 0.355 41.198 40.800 0.073 0.000 0.996 86 D HN 0.543 nan 8.370 nan 0.000 0.505 87 V N 0.553 120.494 119.914 0.045 0.000 3.133 87 V HA 0.259 4.379 4.120 0.000 0.000 0.305 87 V C 0.245 176.360 176.094 0.035 0.000 1.084 87 V CA -1.005 61.304 62.300 0.015 0.000 1.089 87 V CB 0.803 32.604 31.823 -0.037 0.000 1.073 87 V HN -0.137 nan 8.190 nan 0.000 0.477 88 N N 2.185 120.894 118.700 0.015 0.000 2.422 88 N HA 0.340 5.080 4.740 0.000 0.000 0.264 88 N C 0.218 175.727 175.510 -0.002 0.000 1.063 88 N CA -0.192 52.875 53.050 0.028 0.000 0.959 88 N CB 0.691 39.182 38.487 0.008 0.000 1.087 88 N HN 0.840 nan 8.380 nan 0.000 0.483 89 I N -0.555 120.031 120.570 0.028 0.000 4.025 89 I HA 0.318 4.488 4.170 0.000 0.000 0.336 89 I C -0.300 175.817 176.117 -0.000 0.000 1.390 89 I CA -0.415 60.862 61.300 -0.038 0.000 1.099 89 I CB 0.020 37.941 38.000 -0.132 0.000 1.049 89 I HN 0.156 nan 8.210 nan 0.000 0.394 90 T N 2.777 117.351 114.554 0.034 0.000 2.817 90 T HA 0.335 4.685 4.350 0.000 0.000 0.295 90 T C 1.272 175.978 174.700 0.010 0.000 0.958 90 T CA 0.905 63.023 62.100 0.030 0.000 1.157 90 T CB 0.703 69.581 68.868 0.016 0.000 0.898 90 T HN 0.730 nan 8.240 nan 0.000 0.536 91 G N 2.697 111.508 108.800 0.018 0.000 2.153 91 G HA2 -0.223 3.737 3.960 0.000 0.000 0.252 91 G HA3 -0.223 3.737 3.960 0.000 0.000 0.252 91 G C 0.132 175.029 174.900 -0.004 0.000 0.994 91 G CA -0.027 45.081 45.100 0.013 0.000 0.698 91 G HN 0.570 nan 8.290 nan 0.000 0.521 92 K N 0.013 120.395 120.400 -0.029 0.000 2.238 92 K HA 0.437 4.758 4.320 0.000 0.000 0.239 92 K C -0.111 176.428 176.600 -0.102 0.000 0.987 92 K CA -1.106 55.139 56.287 -0.070 0.000 0.857 92 K CB 0.680 33.117 32.500 -0.105 0.000 1.154 92 K HN 0.094 nan 8.250 nan 0.000 0.439 93 N N 0.969 119.572 118.700 -0.161 0.000 2.422 93 N HA 0.190 4.930 4.740 0.000 0.000 0.264 93 N C -0.749 174.519 175.510 -0.403 0.000 1.063 93 N CA -0.203 52.681 53.050 -0.276 0.000 0.959 93 N CB 1.038 39.258 38.487 -0.445 0.000 1.087 93 N HN 0.134 nan 8.380 nan 0.000 0.483 94 V N 3.877 123.563 119.914 -0.381 0.000 2.540 94 V HA 0.499 4.619 4.120 0.000 0.000 0.302 94 V C 0.254 176.077 176.094 -0.452 0.000 1.035 94 V CA -0.711 61.324 62.300 -0.441 0.000 0.873 94 V CB 1.734 33.266 31.823 -0.487 0.000 0.992 94 V HN 0.457 nan 8.190 nan 0.000 0.428 95 I N 4.703 125.004 120.570 -0.448 0.000 2.382 95 I HA 0.423 4.593 4.170 0.000 0.000 0.286 95 I C -0.562 175.326 176.117 -0.382 0.000 1.002 95 I CA -0.795 60.287 61.300 -0.363 0.000 1.135 95 I CB 2.056 39.878 38.000 -0.297 0.000 1.288 95 I HN 0.284 nan 8.210 nan 0.000 0.448 96 V N 7.395 127.054 119.914 -0.424 0.000 2.383 96 V HA 0.293 4.413 4.120 0.000 0.000 0.275 96 V C 0.141 176.218 176.094 -0.029 0.000 1.036 96 V CA -0.579 61.551 62.300 -0.285 0.000 0.889 96 V CB 1.614 33.229 31.823 -0.347 0.000 0.985 96 V HN 0.378 nan 8.190 nan 0.000 0.459 97 V N 4.895 124.814 119.914 0.009 0.000 2.398 97 V HA 0.544 4.664 4.120 0.000 0.000 0.286 97 V C -0.005 176.228 176.094 0.231 0.000 1.026 97 V CA -0.427 61.932 62.300 0.098 0.000 0.868 97 V CB 1.635 33.415 31.823 -0.070 0.000 0.982 97 V HN 0.830 nan 8.190 nan 0.000 0.443 98 E N 2.233 122.640 120.200 0.345 0.000 2.336 98 E HA 0.306 4.656 4.350 0.000 0.000 0.267 98 E C -0.177 176.635 176.600 0.353 0.000 0.906 98 E CA -0.448 56.147 56.400 0.325 0.000 0.781 98 E CB 2.386 32.256 29.700 0.282 0.000 1.261 98 E HN 0.812 nan 8.360 nan 0.000 0.436 99 D N 1.134 121.689 120.400 0.258 0.000 2.149 99 D HA 0.037 4.677 4.640 0.000 0.000 0.206 99 D C 1.007 177.373 176.300 0.110 0.000 0.967 99 D CA 0.623 54.730 54.000 0.178 0.000 0.848 99 D CB 0.818 41.716 40.800 0.164 0.000 0.998 99 D HN 0.315 nan 8.370 nan 0.000 0.474 100 I N -0.622 120.022 120.570 0.123 0.000 2.752 100 I HA 0.386 4.556 4.170 0.000 0.000 0.295 100 I C -1.672 174.507 176.117 0.103 0.000 1.219 100 I CA -1.094 60.264 61.300 0.096 0.000 1.030 100 I CB 2.434 40.479 38.000 0.075 0.000 1.259 100 I HN -0.193 nan 8.210 nan 0.000 0.423 101 I N 6.514 127.137 120.570 0.088 0.000 2.418 101 I HA 0.372 4.542 4.170 0.000 0.000 0.287 101 I C -0.741 175.405 176.117 0.049 0.000 1.008 101 I CA -0.312 61.032 61.300 0.073 0.000 1.104 101 I CB 1.596 39.638 38.000 0.070 0.000 1.264 101 I HN 0.672 nan 8.210 nan 0.000 0.438 102 D N 2.520 122.944 120.400 0.040 0.000 3.074 102 D HA -0.044 4.596 4.640 0.000 0.000 0.227 102 D C 1.743 178.051 176.300 0.013 0.000 1.553 102 D CA 0.574 54.589 54.000 0.024 0.000 1.347 102 D CB -0.401 40.413 40.800 0.023 0.000 1.021 102 D HN 0.363 nan 8.370 nan 0.000 0.260 103 S N -0.365 115.342 115.700 0.012 0.000 2.399 103 S HA 0.143 4.613 4.470 0.000 0.000 0.231 103 S C 2.145 176.742 174.600 -0.005 0.000 1.022 103 S CA 1.429 59.629 58.200 -0.001 0.000 0.983 103 S CB -1.011 62.188 63.200 -0.002 0.000 0.803 103 S HN 1.112 nan 8.310 nan 0.000 0.480 104 G N 0.915 109.721 108.800 0.010 0.000 2.184 104 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 104 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 104 G C 0.622 175.544 174.900 0.037 0.000 0.975 104 G CA 0.543 45.651 45.100 0.012 0.000 0.642 104 G HN 0.531 nan 8.290 nan 0.000 0.536 105 L N -0.067 121.171 121.223 0.025 0.000 1.994 105 L HA -0.065 4.276 4.340 0.000 0.000 0.208 105 L C 3.111 180.038 176.870 0.095 0.000 1.071 105 L CA 2.255 57.117 54.840 0.037 0.000 0.745 105 L CB -1.000 41.049 42.059 -0.016 0.000 0.892 105 L HN 0.310 nan 8.230 nan 0.000 0.431 106 T N 0.164 114.756 114.554 0.064 0.000 2.652 106 T HA -0.209 4.142 4.350 0.000 0.000 0.267 106 T C 1.840 176.629 174.700 0.149 0.000 1.039 106 T CA 1.383 63.534 62.100 0.084 0.000 1.153 106 T CB -0.303 68.602 68.868 0.061 0.000 0.863 106 T HN 0.057 nan 8.240 nan 0.000 0.428 107 L N 0.424 121.717 121.223 0.117 0.000 2.131 107 L HA -0.025 4.315 4.340 0.000 0.000 0.210 107 L C 2.226 179.122 176.870 0.044 0.000 1.092 107 L CA 1.756 56.653 54.840 0.094 0.000 0.759 107 L CB -0.742 41.314 42.059 -0.004 0.000 0.903 107 L HN 0.372 nan 8.230 nan 0.000 0.435 108 H N -2.073 116.989 119.070 -0.013 0.000 2.387 108 H HA -0.245 4.311 4.556 0.000 0.000 0.299 108 H C 1.970 177.354 175.328 0.093 0.000 1.090 108 H CA 2.140 58.188 56.048 0.001 0.000 1.332 108 H CB -0.203 29.570 29.762 0.018 0.000 1.386 108 H HN 0.370 nan 8.280 nan 0.000 0.516 109 F N 0.215 120.197 119.950 0.054 0.000 2.163 109 F HA -0.081 4.446 4.527 0.000 0.000 0.297 109 F C 1.989 177.762 175.800 -0.044 0.000 1.094 109 F CA 1.022 59.027 58.000 0.009 0.000 1.290 109 F CB -0.201 38.806 39.000 0.011 0.000 1.017 109 F HN 0.126 nan 8.300 nan 0.000 0.483 110 L N 0.265 121.570 121.223 0.137 0.000 2.079 110 L HA -0.260 4.080 4.340 0.000 0.000 0.210 110 L C 2.505 179.321 176.870 -0.090 0.000 1.081 110 L CA 1.734 56.530 54.840 -0.073 0.000 0.752 110 L CB -0.766 41.333 42.059 0.065 0.000 0.896 110 L HN 0.148 nan 8.230 nan 0.000 0.433 111 K N 0.257 120.723 120.400 0.110 0.000 2.032 111 K HA -0.219 4.101 4.320 0.000 0.000 0.209 111 K C 1.714 178.331 176.600 0.028 0.000 1.048 111 K CA 1.911 58.311 56.287 0.189 0.000 0.927 111 K CB 0.001 32.565 32.500 0.106 0.000 0.712 111 K HN 0.194 nan 8.250 nan 0.000 0.441 112 D N -0.516 119.836 120.400 -0.081 0.000 2.144 112 D HA -0.173 4.467 4.640 0.000 0.000 0.199 112 D C 1.856 178.108 176.300 -0.080 0.000 0.984 112 D CA 1.239 55.206 54.000 -0.055 0.000 0.834 112 D CB -0.336 40.331 40.800 -0.223 0.000 0.955 112 D HN 0.415 nan 8.370 nan 0.000 0.465 113 H N -0.210 118.652 119.070 -0.346 0.000 2.321 113 H HA -0.125 4.431 4.556 0.000 0.000 0.300 113 H C 1.791 176.990 175.328 -0.215 0.000 1.087 113 H CA 1.563 57.404 56.048 -0.346 0.000 1.319 113 H CB -0.410 29.051 29.762 -0.503 0.000 1.379 113 H HN 0.002 nan 8.280 nan 0.000 0.501 114 F N -0.560 119.265 119.950 -0.209 0.000 2.171 114 F HA -0.085 4.443 4.527 0.000 0.000 0.300 114 F C 2.090 177.771 175.800 -0.199 0.000 1.090 114 F CA 0.669 58.454 58.000 -0.358 0.000 1.293 114 F CB -1.035 37.756 39.000 -0.348 0.000 1.013 114 F HN 0.171 nan 8.300 nan 0.000 0.486 115 F N -0.194 119.814 119.950 0.097 0.000 2.250 115 F HA -0.223 4.304 4.527 0.000 0.000 0.301 115 F C 2.390 178.216 175.800 0.044 0.000 1.077 115 F CA 1.074 59.110 58.000 0.061 0.000 1.348 115 F CB -1.097 37.924 39.000 0.035 0.000 1.040 115 F HN -0.029 nan 8.300 nan 0.000 0.509 116 M N -1.479 118.234 119.600 0.188 0.000 2.358 116 M HA -0.201 4.280 4.480 0.000 0.000 0.264 116 M C 1.675 178.056 176.300 0.134 0.000 1.064 116 M CA 1.312 56.685 55.300 0.123 0.000 1.093 116 M CB -0.555 32.079 32.600 0.057 0.000 1.401 116 M HN 0.196 nan 8.290 nan 0.000 0.440 117 H N 0.399 119.460 119.070 -0.016 0.000 2.547 117 H HA 0.066 4.622 4.556 0.000 0.000 0.266 117 H C 0.007 175.351 175.328 0.026 0.000 0.988 117 H CA 0.131 56.174 56.048 -0.008 0.000 1.147 117 H CB 0.190 29.943 29.762 -0.014 0.000 1.365 117 H HN 0.271 nan 8.280 nan 0.000 0.589 118 K N 0.445 120.952 120.400 0.178 0.000 3.419 118 K HA -0.113 4.207 4.320 0.000 0.000 0.272 118 K C -2.798 173.879 176.600 0.127 0.000 0.973 118 K CA -0.086 56.290 56.287 0.148 0.000 0.749 118 K CB -0.992 31.556 32.500 0.079 0.000 1.403 118 K HN 0.397 nan 8.250 nan 0.000 0.456 119 P HA -0.030 nan 4.420 nan 0.000 0.274 119 P C 0.422 177.781 177.300 0.097 0.000 1.237 119 P CA -0.198 62.940 63.100 0.063 0.000 0.793 119 P CB 1.017 32.703 31.700 -0.024 0.000 0.977 120 K N 0.934 121.368 120.400 0.056 0.000 2.057 120 K HA 0.033 4.353 4.320 0.000 0.000 0.206 120 K C 0.395 177.066 176.600 0.119 0.000 1.050 120 K CA 1.091 57.425 56.287 0.078 0.000 0.935 120 K CB -0.093 32.441 32.500 0.055 0.000 0.715 120 K HN 0.615 nan 8.250 nan 0.000 0.439 121 A N 0.653 123.530 122.820 0.095 0.000 2.549 121 A HA 0.588 4.909 4.320 0.000 0.000 0.297 121 A C -1.957 175.633 177.584 0.011 0.000 1.061 121 A CA -0.773 51.346 52.037 0.137 0.000 0.690 121 A CB 1.717 20.869 19.000 0.253 0.000 1.287 121 A HN 0.171 nan 8.150 nan 0.000 0.402 122 L N 1.857 123.086 121.223 0.009 0.000 2.446 122 L HA 0.672 5.012 4.340 0.000 0.000 0.268 122 L C -1.194 175.589 176.870 -0.146 0.000 0.975 122 L CA -0.212 54.488 54.840 -0.234 0.000 0.848 122 L CB 1.425 43.148 42.059 -0.560 0.000 1.225 122 L HN 0.608 nan 8.230 nan 0.000 0.410 123 K N 4.398 124.662 120.400 -0.228 0.000 2.385 123 K HA 0.574 4.895 4.320 0.000 0.000 0.248 123 K C -1.431 174.998 176.600 -0.285 0.000 0.955 123 K CA -0.375 55.892 56.287 -0.033 0.000 0.816 123 K CB 2.141 34.796 32.500 0.259 0.000 1.250 123 K HN 0.340 nan 8.250 nan 0.000 0.434 124 F N 0.218 120.263 119.950 0.157 0.000 2.458 124 F HA 0.354 4.881 4.527 0.000 0.000 0.336 124 F C 0.192 176.151 175.800 0.265 0.000 1.114 124 F CA -0.835 57.264 58.000 0.166 0.000 0.987 124 F CB 1.547 40.627 39.000 0.133 0.000 1.130 124 F HN 0.327 nan 8.300 nan 0.000 0.458 125 C N 3.479 123.013 119.300 0.391 0.000 2.344 125 C HA 0.727 5.187 4.460 0.000 0.000 0.326 125 C C -0.361 174.896 174.990 0.445 0.000 1.201 125 C CA -0.166 59.102 59.018 0.417 0.000 1.410 125 C CB 0.007 27.894 27.740 0.245 0.000 2.070 125 C HN 0.895 nan 8.230 nan 0.000 0.445 126 T N 4.625 119.424 114.554 0.409 0.000 2.841 126 T HA 0.384 4.734 4.350 0.000 0.000 0.283 126 T C 0.707 175.517 174.700 0.184 0.000 1.000 126 T CA -0.518 61.782 62.100 0.334 0.000 0.977 126 T CB 1.207 70.210 68.868 0.226 0.000 0.979 126 T HN 0.758 nan 8.240 nan 0.000 0.446 127 L N 5.329 126.481 121.223 -0.118 0.000 2.027 127 L HA 0.382 4.722 4.340 0.000 0.000 0.206 127 L C 0.036 176.886 176.870 -0.034 0.000 1.074 127 L CA 1.802 56.362 54.840 -0.467 0.000 0.745 127 L CB -0.210 41.385 42.059 -0.774 0.000 0.898 127 L HN 0.596 nan 8.230 nan 0.000 0.433 128 L N -0.415 120.820 121.223 0.020 0.000 2.362 128 L HA 0.472 4.812 4.340 0.000 0.000 0.271 128 L C -1.289 175.626 176.870 0.076 0.000 1.002 128 L CA -0.822 54.063 54.840 0.074 0.000 0.818 128 L CB 1.766 43.849 42.059 0.039 0.000 1.298 128 L HN -0.103 nan 8.230 nan 0.000 0.420 129 D N 1.343 121.788 120.400 0.075 0.000 2.780 129 D HA 0.355 4.995 4.640 0.000 0.000 0.242 129 D C -1.035 175.290 176.300 0.043 0.000 1.135 129 D CA -0.506 53.531 54.000 0.062 0.000 0.859 129 D CB 2.118 42.955 40.800 0.062 0.000 1.530 129 D HN 0.339 nan 8.370 nan 0.000 0.493 130 K N 4.361 124.780 120.400 0.032 0.000 2.762 130 K HA 0.246 4.566 4.320 0.000 0.000 0.180 130 K C -1.878 174.728 176.600 0.011 0.000 1.067 130 K CA -1.462 54.834 56.287 0.016 0.000 0.973 130 K CB 1.964 34.468 32.500 0.006 0.000 1.290 130 K HN 0.244 nan 8.250 nan 0.000 0.604 131 P HA -0.249 nan 4.420 nan 0.000 0.218 131 P C 1.016 178.316 177.300 -0.000 0.000 1.148 131 P CA 1.306 64.410 63.100 0.008 0.000 0.822 131 P CB 0.331 32.036 31.700 0.009 0.000 0.784 132 E N 0.361 120.559 120.200 -0.003 0.000 2.333 132 E HA -0.174 4.176 4.350 0.000 0.000 0.198 132 E C 1.302 177.896 176.600 -0.011 0.000 1.007 132 E CA 0.953 57.348 56.400 -0.008 0.000 0.845 132 E CB -0.595 29.099 29.700 -0.011 0.000 0.766 132 E HN 0.160 nan 8.360 nan 0.000 0.507 133 R N 0.962 121.457 120.500 -0.009 0.000 2.359 133 R HA 0.202 4.542 4.340 0.000 0.000 0.231 133 R C 0.360 176.654 176.300 -0.010 0.000 0.913 133 R CA -0.239 55.855 56.100 -0.010 0.000 1.075 133 R CB -0.189 30.106 30.300 -0.008 0.000 1.087 133 R HN 0.022 nan 8.270 nan 0.000 0.515 134 R N 1.193 121.687 120.500 -0.011 0.000 2.570 134 R HA 0.022 4.363 4.340 0.000 0.000 0.277 134 R C 0.753 177.037 176.300 -0.027 0.000 1.039 134 R CA 0.383 56.472 56.100 -0.018 0.000 1.065 134 R CB 0.509 30.799 30.300 -0.018 0.000 0.964 134 R HN 0.050 nan 8.270 nan 0.000 0.428 135 K N 0.395 120.773 120.400 -0.037 0.000 2.373 135 K HA 0.171 4.491 4.320 0.000 0.000 0.200 135 K C 0.182 176.735 176.600 -0.079 0.000 1.054 135 K CA 0.016 56.274 56.287 -0.048 0.000 1.065 135 K CB 1.043 33.518 32.500 -0.042 0.000 0.886 135 K HN 0.251 nan 8.250 nan 0.000 0.546 136 V N 0.405 120.260 119.914 -0.099 0.000 3.188 136 V HA 0.206 4.326 4.120 0.000 0.000 0.305 136 V C -1.952 174.073 176.094 -0.116 0.000 1.232 136 V CA -1.053 61.145 62.300 -0.170 0.000 1.043 136 V CB 2.267 33.879 31.823 -0.352 0.000 1.068 136 V HN 0.063 nan 8.190 nan 0.000 0.439 137 D N 3.175 123.512 120.400 -0.105 0.000 2.348 137 D HA 0.452 5.093 4.640 0.000 0.000 0.253 137 D C -0.712 175.613 176.300 0.042 0.000 1.161 137 D CA 0.546 54.535 54.000 -0.018 0.000 0.876 137 D CB 0.795 41.602 40.800 0.012 0.000 1.160 137 D HN 0.651 nan 8.370 nan 0.000 0.459 138 L N 3.449 124.686 121.223 0.024 0.000 2.752 138 L HA 0.267 4.607 4.340 0.000 0.000 0.257 138 L C -1.239 175.620 176.870 -0.018 0.000 0.968 138 L CA -0.291 54.550 54.840 0.002 0.000 0.953 138 L CB 1.534 43.570 42.059 -0.039 0.000 1.286 138 L HN 0.322 nan 8.230 nan 0.000 0.443 139 T N 3.448 118.007 114.554 0.008 0.000 2.733 139 T HA 0.614 4.964 4.350 0.000 0.000 0.294 139 T C 0.320 175.055 174.700 0.058 0.000 0.956 139 T CA -0.163 61.953 62.100 0.028 0.000 0.987 139 T CB 1.419 70.308 68.868 0.035 0.000 0.920 139 T HN 0.618 nan 8.240 nan 0.000 0.470 140 A N 3.003 125.868 122.820 0.074 0.000 2.401 140 A HA 0.401 4.721 4.320 0.000 0.000 0.259 140 A C 1.050 178.683 177.584 0.082 0.000 1.103 140 A CA -0.509 51.619 52.037 0.152 0.000 0.789 140 A CB 0.245 19.353 19.000 0.181 0.000 1.035 140 A HN 0.843 nan 8.150 nan 0.000 0.491 141 E N 0.467 120.699 120.200 0.053 0.000 2.158 141 E HA 0.008 4.358 4.350 0.000 0.000 0.191 141 E C -0.869 175.462 176.600 -0.448 0.000 0.982 141 E CA 1.363 57.621 56.400 -0.236 0.000 0.823 141 E CB -0.059 29.420 29.700 -0.369 0.000 0.766 141 E HN 0.698 nan 8.360 nan 0.000 0.468 142 Y N -0.855 119.524 120.300 0.132 0.000 2.350 142 Y HA 0.533 5.083 4.550 0.000 0.000 0.338 142 Y C -0.634 175.341 175.900 0.125 0.000 0.961 142 Y CA -1.137 57.032 58.100 0.114 0.000 1.100 142 Y CB 1.722 40.262 38.460 0.133 0.000 1.179 142 Y HN -0.373 nan 8.280 nan 0.000 0.454 143 V N 2.527 122.553 119.914 0.186 0.000 2.569 143 V HA 0.406 4.526 4.120 0.000 0.000 0.301 143 V C 0.646 176.746 176.094 0.010 0.000 1.044 143 V CA -0.446 61.920 62.300 0.111 0.000 0.874 143 V CB 1.697 33.557 31.823 0.062 0.000 1.002 143 V HN 1.044 nan 8.190 nan 0.000 0.424 144 G N 3.862 112.647 108.800 -0.026 0.000 2.434 144 G HA2 0.037 3.998 3.960 0.000 0.000 0.214 144 G HA3 0.037 3.998 3.960 0.000 0.000 0.214 144 G C 0.058 174.571 174.900 -0.645 0.000 1.202 144 G CA 1.150 46.069 45.100 -0.301 0.000 0.788 144 G HN 0.451 nan 8.290 nan 0.000 0.539 145 F N -1.716 118.211 119.950 -0.038 0.000 2.645 145 F HA 0.508 5.035 4.527 0.000 0.000 0.310 145 F C -0.487 175.298 175.800 -0.025 0.000 1.102 145 F CA -0.908 57.071 58.000 -0.035 0.000 0.952 145 F CB 1.958 40.922 39.000 -0.060 0.000 1.326 145 F HN -0.142 nan 8.300 nan 0.000 0.456 146 Q N 2.383 122.291 119.800 0.180 0.000 2.381 146 Q HA 0.633 4.973 4.340 0.000 0.000 0.263 146 Q C -1.276 174.774 176.000 0.083 0.000 1.030 146 Q CA -0.281 55.580 55.803 0.096 0.000 0.772 146 Q CB 2.460 31.231 28.738 0.055 0.000 1.232 146 Q HN 0.509 nan 8.270 nan 0.000 0.476 147 I N 4.055 124.656 120.570 0.052 0.000 2.433 147 I HA 0.296 4.467 4.170 0.000 0.000 0.292 147 I C -1.556 174.554 176.117 -0.012 0.000 1.001 147 I CA -2.035 59.271 61.300 0.010 0.000 1.119 147 I CB 2.403 40.388 38.000 -0.026 0.000 1.289 147 I HN 0.484 nan 8.210 nan 0.000 0.438 148 P HA 0.107 nan 4.420 nan 0.000 0.239 148 P C -0.318 176.944 177.300 -0.062 0.000 1.188 148 P CA 0.110 63.188 63.100 -0.037 0.000 0.794 148 P CB 0.077 31.759 31.700 -0.031 0.000 0.937 149 D N 0.897 121.259 120.400 -0.064 0.000 2.472 149 D HA -0.053 4.587 4.640 0.000 0.000 0.237 149 D C 1.433 177.648 176.300 -0.141 0.000 1.141 149 D CA 0.338 54.287 54.000 -0.086 0.000 0.875 149 D CB 0.987 41.752 40.800 -0.058 0.000 1.192 149 D HN 0.146 nan 8.370 nan 0.000 0.450 150 E N 1.115 121.171 120.200 -0.241 0.000 2.028 150 E HA -0.123 4.227 4.350 0.000 0.000 0.191 150 E C -0.235 176.018 176.600 -0.578 0.000 0.988 150 E CA 0.830 56.928 56.400 -0.503 0.000 0.799 150 E CB 0.200 29.449 29.700 -0.751 0.000 0.755 150 E HN 0.383 nan 8.360 nan 0.000 0.447 151 F N 0.623 120.565 119.950 -0.014 0.000 2.460 151 F HA 0.461 4.988 4.527 0.000 0.000 0.341 151 F C -0.288 175.492 175.800 -0.033 0.000 1.130 151 F CA -0.660 57.330 58.000 -0.015 0.000 0.962 151 F CB 1.255 40.248 39.000 -0.013 0.000 1.171 151 F HN -0.120 nan 8.300 nan 0.000 0.436 152 I N 4.407 125.058 120.570 0.134 0.000 2.474 152 I HA 0.730 4.900 4.170 0.000 0.000 0.294 152 I C -0.537 175.605 176.117 0.041 0.000 1.005 152 I CA -1.135 60.193 61.300 0.046 0.000 1.113 152 I CB 1.998 40.007 38.000 0.015 0.000 1.289 152 I HN 0.433 nan 8.210 nan 0.000 0.436 153 V N 1.951 121.857 119.914 -0.012 0.000 3.181 153 V HA 1.092 5.212 4.120 0.000 0.000 0.308 153 V C -0.191 175.876 176.094 -0.044 0.000 1.214 153 V CA -0.363 61.930 62.300 -0.011 0.000 1.053 153 V CB 1.333 33.118 31.823 -0.064 0.000 1.069 153 V HN 1.185 nan 8.190 nan 0.000 0.441 154 G N -0.231 108.563 108.800 -0.010 0.000 2.570 154 G HA2 0.285 4.245 3.960 0.000 0.000 0.686 154 G HA3 0.285 4.245 3.960 0.000 0.000 0.686 154 G C -0.590 174.346 174.900 0.059 0.000 1.257 154 G CA 0.256 45.321 45.100 -0.058 0.000 0.846 154 G HN 2.573 nan 8.290 nan 0.000 0.627 155 Y N -0.200 120.020 120.300 -0.134 0.000 3.037 155 Y HA -0.046 4.505 4.550 0.000 0.000 0.204 155 Y C 1.954 177.796 175.900 -0.097 0.000 1.275 155 Y CA 3.284 61.319 58.100 -0.108 0.000 1.066 155 Y CB -0.988 37.420 38.460 -0.087 0.000 1.305 155 Y HN 2.825 nan 8.280 nan 0.000 0.499 156 G N -0.087 108.643 108.800 -0.117 0.000 2.258 156 G HA2 -0.299 3.661 3.960 0.000 0.000 0.233 156 G HA3 -0.299 3.661 3.960 0.000 0.000 0.233 156 G C 0.238 175.186 174.900 0.080 0.000 1.006 156 G CA -0.108 44.939 45.100 -0.089 0.000 0.620 156 G HN 0.647 nan 8.290 nan 0.000 0.511 157 I N 3.192 123.811 120.570 0.082 0.000 2.371 157 I HA 0.406 4.576 4.170 0.000 0.000 0.290 157 I C 0.183 176.364 176.117 0.107 0.000 1.028 157 I CA -0.628 60.731 61.300 0.100 0.000 1.345 157 I CB 1.008 39.060 38.000 0.087 0.000 1.407 157 I HN 0.363 nan 8.210 nan 0.000 0.501 158 D N 5.485 125.953 120.400 0.113 0.000 2.442 158 D HA 0.286 4.926 4.640 0.000 0.000 0.254 158 D C -1.098 175.277 176.300 0.125 0.000 1.069 158 D CA -0.587 53.488 54.000 0.124 0.000 1.017 158 D CB 2.125 42.982 40.800 0.094 0.000 1.172 158 D HN 0.472 nan 8.370 nan 0.000 0.561 159 C N 0.603 119.993 119.300 0.151 0.000 2.654 159 C HA 0.636 5.096 4.460 0.000 0.000 0.315 159 C C 0.294 175.327 174.990 0.071 0.000 1.054 159 C CA 0.522 59.604 59.018 0.108 0.000 1.419 159 C CB -1.368 26.450 27.740 0.130 0.000 1.889 159 C HN 0.938 nan 8.230 nan 0.000 0.447 160 A N 4.738 127.576 122.820 0.029 0.000 2.846 160 A HA -0.070 4.250 4.320 0.000 0.000 0.287 160 A C 0.907 178.490 177.584 -0.001 0.000 1.469 160 A CA 1.554 53.594 52.037 0.005 0.000 0.757 160 A CB -1.517 17.476 19.000 -0.012 0.000 1.033 160 A HN 1.388 nan 8.150 nan 0.000 0.516 161 E N -2.550 117.658 120.200 0.014 0.000 4.028 161 E HA -0.237 4.113 4.350 0.000 0.000 0.343 161 E C 0.253 176.842 176.600 -0.017 0.000 0.700 161 E CA 2.075 58.477 56.400 0.003 0.000 1.288 161 E CB -1.510 28.181 29.700 -0.014 0.000 1.677 161 E HN 1.087 nan 8.360 nan 0.000 0.424 162 K N -0.847 119.531 120.400 -0.037 0.000 2.087 162 K HA 0.349 4.669 4.320 0.000 0.000 0.255 162 K C 0.146 176.727 176.600 -0.032 0.000 0.988 162 K CA -0.150 56.035 56.287 -0.170 0.000 0.915 162 K CB 0.575 32.850 32.500 -0.375 0.000 1.043 162 K HN 0.052 nan 8.250 nan 0.000 0.457 163 Y N -0.682 119.609 120.300 -0.016 0.000 4.936 163 Y HA -0.309 4.241 4.550 0.000 0.000 0.260 163 Y C 1.119 176.992 175.900 -0.045 0.000 0.928 163 Y CA 0.693 58.770 58.100 -0.039 0.000 1.869 163 Y CB -1.238 37.196 38.460 -0.042 0.000 1.344 163 Y HN 0.688 nan 8.280 nan 0.000 0.521 164 R N 1.237 121.796 120.500 0.097 0.000 2.152 164 R HA -0.115 4.225 4.340 0.000 0.000 0.232 164 R C 1.698 178.017 176.300 0.031 0.000 1.117 164 R CA 1.391 57.538 56.100 0.078 0.000 0.981 164 R CB -0.322 30.051 30.300 0.122 0.000 0.870 164 R HN 0.622 nan 8.270 nan 0.000 0.451 165 N N 1.294 120.008 118.700 0.024 0.000 2.515 165 N HA -0.080 4.660 4.740 0.000 0.000 0.185 165 N C 0.442 175.929 175.510 -0.037 0.000 1.109 165 N CA 0.369 53.421 53.050 0.002 0.000 0.903 165 N CB -0.166 38.328 38.487 0.011 0.000 0.969 165 N HN 0.153 nan 8.380 nan 0.000 0.450 166 L N 1.563 122.730 121.223 -0.092 0.000 2.490 166 L HA 0.120 4.461 4.340 0.000 0.000 0.274 166 L C -1.161 175.569 176.870 -0.234 0.000 1.201 166 L CA -1.125 53.540 54.840 -0.291 0.000 0.869 166 L CB 0.447 42.129 42.059 -0.628 0.000 1.123 166 L HN -0.036 nan 8.230 nan 0.000 0.484 167 P HA 0.039 nan 4.420 nan 0.000 0.249 167 P C -0.580 176.801 177.300 0.135 0.000 1.229 167 P CA 0.470 63.615 63.100 0.075 0.000 0.788 167 P CB -0.040 31.760 31.700 0.166 0.000 1.072 168 F N -1.926 118.058 119.950 0.057 0.000 2.664 168 F HA 0.638 5.166 4.527 0.000 0.000 0.329 168 F C -0.463 175.311 175.800 -0.043 0.000 1.090 168 F CA -2.082 55.896 58.000 -0.038 0.000 0.978 168 F CB 0.597 39.566 39.000 -0.051 0.000 1.378 168 F HN -0.423 nan 8.300 nan 0.000 0.495 169 I N 2.126 122.733 120.570 0.061 0.000 2.359 169 I HA 0.660 4.830 4.170 0.000 0.000 0.294 169 I C -0.062 176.113 176.117 0.096 0.000 0.987 169 I CA -0.552 60.730 61.300 -0.030 0.000 1.225 169 I CB 0.909 38.819 38.000 -0.149 0.000 1.366 169 I HN 0.931 nan 8.210 nan 0.000 0.466 170 A N 4.992 127.833 122.820 0.035 0.000 2.479 170 A HA 0.790 5.110 4.320 0.000 0.000 0.296 170 A C -0.274 177.299 177.584 -0.020 0.000 1.121 170 A CA -0.506 51.570 52.037 0.064 0.000 0.743 170 A CB 1.629 20.702 19.000 0.120 0.000 1.323 170 A HN 0.700 nan 8.150 nan 0.000 0.415 171 S N -0.290 115.401 115.700 -0.014 0.000 2.617 171 S HA 0.740 5.210 4.470 0.000 0.000 0.283 171 S C -0.006 174.574 174.600 -0.033 0.000 1.189 171 S CA -0.023 58.171 58.200 -0.010 0.000 1.036 171 S CB 1.066 64.266 63.200 -0.001 0.000 1.014 171 S HN 1.980 nan 8.310 nan 0.000 0.522 172 V N -0.539 119.381 119.914 0.009 0.000 2.914 172 V HA 0.973 5.094 4.120 0.000 0.000 0.314 172 V C -0.173 175.985 176.094 0.106 0.000 1.084 172 V CA -0.722 61.569 62.300 -0.016 0.000 0.963 172 V CB 0.918 32.674 31.823 -0.113 0.000 1.025 172 V HN 1.344 nan 8.190 nan 0.000 0.432 173 V N -0.733 119.221 119.914 0.066 0.000 3.160 173 V HA 0.788 4.908 4.120 0.000 0.000 0.310 173 V C 0.014 176.134 176.094 0.042 0.000 1.181 173 V CA -0.331 62.033 62.300 0.106 0.000 1.047 173 V CB 1.408 33.284 31.823 0.088 0.000 1.068 173 V HN 1.010 nan 8.190 nan 0.000 0.441 174 T N 0.000 114.580 114.554 0.044 0.000 3.816 174 T HA 0.000 4.350 4.350 0.000 0.000 0.228 174 T CA 0.000 62.110 62.100 0.016 0.000 1.349 174 T CB 0.000 68.874 68.868 0.009 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658