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 3no1_1_A DATA FIRST_RESID 20 DATA SEQUENCE LTITRIETIP XVAPLAXXXX XXXXXXXHRA TIVTRVHTDA GIIGEAYTGD DATA SEQUENCE EHETXFDIDR IIHEELAPTL IGQDAXAIER LWDSGYKVTF DILRDRRLGL DATA SEQUENCE VALAAVNTAI WDAVGKALKX PLWKLWGGYR NELPXIAIGG YYGEPLGSIA DATA SEQUENCE DEXHNYQELG LAGVKFKVGG LSAAEDAARI TAAREAAGDD FIICIDANQG DATA SEQUENCE YKPAVAVDLS RRIADLNIRW FEEPVEWHND KRSXRDVRYQ GSVPVCAGQT DATA SEQUENCE EFSASGCRDL XETGAIDVCN FDSSWSGGPT AWLRTAAIAT SYDVQXGHHE DATA SEQUENCE EPQVSTHLLA SQPHGTIAEC FHPDRDPFWW NXITNRPKLN NGTLTLSDRP DATA SEQUENCE GLGWDLNWDY IDQYRV 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.864 176.870 -0.010 0.000 1.165 20 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 20 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 21 T N 4.048 118.602 114.554 -0.001 0.000 2.884 21 T HA 0.618 7.240 4.350 3.788 0.000 0.298 21 T C 0.536 175.246 174.700 0.016 0.000 0.998 21 T CA 0.098 62.201 62.100 0.005 0.000 1.124 21 T CB 0.683 69.555 68.868 0.007 0.000 0.931 21 T HN 0.547 nan 8.240 nan 0.000 0.531 22 I N 3.326 123.907 120.570 0.019 0.000 2.416 22 I HA 0.144 6.586 4.170 3.788 0.000 0.288 22 I C 1.661 177.803 176.117 0.042 0.000 1.051 22 I CA -0.223 61.099 61.300 0.036 0.000 1.375 22 I CB 1.296 39.315 38.000 0.032 0.000 1.407 22 I HN 0.844 nan 8.210 nan 0.000 0.516 23 T N 2.787 117.379 114.554 0.063 0.000 2.990 23 T HA 0.224 6.846 4.350 3.788 0.000 0.250 23 T C 0.597 175.314 174.700 0.028 0.000 1.041 23 T CA -0.241 61.885 62.100 0.044 0.000 1.010 23 T CB 0.413 69.308 68.868 0.045 0.000 1.003 23 T HN 0.626 nan 8.240 nan 0.000 0.499 24 R N 0.230 120.769 120.500 0.064 0.000 2.644 24 R HA 0.443 7.056 4.340 3.788 0.000 0.257 24 R C -2.213 174.169 176.300 0.136 0.000 1.082 24 R CA -0.737 55.377 56.100 0.023 0.000 0.927 24 R CB 1.252 31.434 30.300 -0.197 0.000 1.258 24 R HN 0.098 nan 8.270 nan 0.000 0.459 25 I N 3.388 124.039 120.570 0.135 0.000 2.355 25 I HA 0.324 6.767 4.170 3.788 0.000 0.288 25 I C -0.110 176.160 176.117 0.255 0.000 0.999 25 I CA -0.240 61.166 61.300 0.177 0.000 1.163 25 I CB 1.308 39.372 38.000 0.106 0.000 1.316 25 I HN 0.660 nan 8.210 nan 0.000 0.454 26 E N 5.471 125.841 120.200 0.282 0.000 2.199 26 E HA 0.618 7.240 4.350 3.788 0.000 0.269 26 E C -1.018 175.745 176.600 0.271 0.000 0.899 26 E CA -0.423 56.158 56.400 0.301 0.000 0.772 26 E CB 1.886 31.780 29.700 0.324 0.000 1.155 26 E HN 0.661 nan 8.360 nan 0.000 0.408 27 T N 1.459 116.196 114.554 0.304 0.000 2.893 27 T HA 0.619 7.241 4.350 3.788 0.000 0.291 27 T C -0.142 174.689 174.700 0.218 0.000 1.028 27 T CA -0.809 61.430 62.100 0.231 0.000 0.995 27 T CB 0.884 69.881 68.868 0.215 0.000 1.051 27 T HN 0.401 nan 8.240 nan 0.000 0.470 28 I N 3.554 124.223 120.570 0.164 0.000 2.563 28 I HA 0.320 6.763 4.170 3.788 0.000 0.276 28 I C -2.313 173.853 176.117 0.082 0.000 1.074 28 I CA -2.292 59.093 61.300 0.143 0.000 1.124 28 I CB 2.120 40.215 38.000 0.160 0.000 1.225 28 I HN 0.481 nan 8.210 nan 0.000 0.482 32 A N 6.023 128.690 122.820 -0.255 0.000 2.449 32 A HA 1.055 7.648 4.320 3.788 0.000 0.302 32 A C -3.078 174.389 177.584 -0.195 0.000 1.048 32 A CA -1.775 49.958 52.037 -0.506 0.000 0.708 32 A CB 2.556 21.154 19.000 -0.669 0.000 1.274 32 A HN 0.525 nan 8.150 nan 0.000 0.410 33 P HA 0.389 nan 4.420 nan 0.000 0.275 33 P C -0.663 176.560 177.300 -0.128 0.000 1.228 33 P CA -0.107 63.036 63.100 0.072 0.000 0.786 33 P CB 0.873 32.614 31.700 0.068 0.000 0.927 34 L N 2.397 123.514 121.223 -0.177 0.000 2.567 34 L HA 0.627 7.239 4.340 3.788 0.000 0.238 34 L C 1.095 177.887 176.870 -0.131 0.000 1.168 34 L CA 0.097 54.835 54.840 -0.170 0.000 0.817 34 L CB -1.012 40.930 42.059 -0.195 0.000 1.409 34 L HN 0.787 nan 8.230 nan 0.000 0.502 48 R N 0.875 121.336 120.500 -0.065 0.000 2.564 48 R HA 0.779 7.391 4.340 3.788 0.000 0.284 48 R C -1.733 174.486 176.300 -0.134 0.000 1.031 48 R CA -0.501 55.497 56.100 -0.170 0.000 0.904 48 R CB 1.802 31.873 30.300 -0.381 0.000 1.199 48 R HN 0.701 nan 8.270 nan 0.000 0.443 49 A N 1.971 124.794 122.820 0.005 0.000 2.423 49 A HA 0.845 7.438 4.320 3.788 0.000 0.304 49 A C -0.997 176.709 177.584 0.203 0.000 1.104 49 A CA -0.601 51.470 52.037 0.057 0.000 0.757 49 A CB 2.309 21.123 19.000 -0.310 0.000 1.313 49 A HN 0.652 nan 8.150 nan 0.000 0.423 50 T N 0.121 114.681 114.554 0.010 0.000 2.830 50 T HA 0.524 7.147 4.350 3.788 0.000 0.322 50 T C -1.797 172.818 174.700 -0.141 0.000 1.501 50 T CA -0.363 61.675 62.100 -0.104 0.000 1.036 50 T CB 0.610 69.275 68.868 -0.338 0.000 1.379 50 T HN 0.568 nan 8.240 nan 0.000 0.493 51 I N 3.047 123.583 120.570 -0.056 0.000 2.362 51 I HA 0.474 6.916 4.170 3.788 0.000 0.289 51 I C -0.125 176.008 176.117 0.025 0.000 0.994 51 I CA -1.086 60.202 61.300 -0.021 0.000 1.158 51 I CB 1.946 39.951 38.000 0.010 0.000 1.315 51 I HN 0.296 nan 8.210 nan 0.000 0.451 52 V N 5.468 125.398 119.914 0.025 0.000 2.461 52 V HA 0.252 6.644 4.120 3.788 0.000 0.275 52 V C 0.340 176.499 176.094 0.109 0.000 1.047 52 V CA 0.013 62.358 62.300 0.075 0.000 0.955 52 V CB 1.263 33.107 31.823 0.035 0.000 0.988 52 V HN 0.732 nan 8.190 nan 0.000 0.471 53 T N 6.590 121.213 114.554 0.115 0.000 2.807 53 T HA 0.579 7.201 4.350 3.788 0.000 0.279 53 T C -0.286 174.492 174.700 0.130 0.000 0.993 53 T CA -0.643 61.525 62.100 0.113 0.000 0.970 53 T CB 0.937 69.854 68.868 0.082 0.000 0.950 53 T HN 0.601 nan 8.240 nan 0.000 0.441 54 R N 1.930 122.523 120.500 0.155 0.000 2.476 54 R HA 0.596 7.208 4.340 3.788 0.000 0.305 54 R C -1.344 175.042 176.300 0.144 0.000 0.965 54 R CA -0.803 55.372 56.100 0.126 0.000 0.867 54 R CB 2.052 32.442 30.300 0.150 0.000 1.176 54 R HN 0.342 nan 8.270 nan 0.000 0.447 55 V N 4.618 124.572 119.914 0.067 0.000 2.294 55 V HA 0.189 6.581 4.120 3.788 0.000 0.272 55 V C 0.189 176.315 176.094 0.053 0.000 1.027 55 V CA -0.666 61.696 62.300 0.102 0.000 0.823 55 V CB 0.618 32.480 31.823 0.065 0.000 1.030 55 V HN 0.693 nan 8.190 nan 0.000 0.457 56 H N 3.063 122.160 119.070 0.045 0.000 2.683 56 H HA 0.416 7.245 4.556 3.788 0.000 0.339 56 H C 0.460 175.800 175.328 0.020 0.000 1.081 56 H CA 0.003 56.070 56.048 0.032 0.000 1.432 56 H CB 1.751 31.531 29.762 0.031 0.000 1.462 56 H HN 0.664 nan 8.280 nan 0.000 0.557 57 T N -1.330 113.288 114.554 0.107 0.000 2.924 57 T HA 0.026 6.649 4.350 3.788 0.000 0.291 57 T C 1.023 175.754 174.700 0.052 0.000 1.045 57 T CA -0.938 61.198 62.100 0.059 0.000 1.015 57 T CB 1.684 70.565 68.868 0.022 0.000 1.103 57 T HN 0.592 nan 8.240 nan 0.000 0.496 58 D N 0.779 121.198 120.400 0.033 0.000 2.309 58 D HA 0.045 6.958 4.640 3.788 0.000 0.212 58 D C 1.031 177.341 176.300 0.018 0.000 0.968 58 D CA 0.553 54.567 54.000 0.024 0.000 0.882 58 D CB -0.642 40.167 40.800 0.015 0.000 0.918 58 D HN 0.770 nan 8.370 nan 0.000 0.503 59 A N 0.153 122.981 122.820 0.013 0.000 2.301 59 A HA 0.585 7.177 4.320 3.788 0.000 0.287 59 A C 1.405 178.995 177.584 0.009 0.000 1.274 59 A CA -0.125 51.915 52.037 0.005 0.000 0.865 59 A CB 0.033 19.032 19.000 -0.003 0.000 1.324 59 A HN 0.173 nan 8.150 nan 0.000 0.508 60 G N -0.527 108.275 108.800 0.002 0.000 3.474 60 G HA2 0.448 6.681 3.960 3.788 0.000 0.269 60 G HA3 0.448 6.681 3.960 3.788 0.000 0.269 60 G C -0.155 174.742 174.900 -0.005 0.000 1.339 60 G CA 0.035 45.137 45.100 0.003 0.000 1.258 60 G HN 0.414 nan 8.290 nan 0.000 0.560 61 I N 0.492 121.057 120.570 -0.008 0.000 2.474 61 I HA 0.443 6.885 4.170 3.788 0.000 0.294 61 I C -0.561 175.531 176.117 -0.041 0.000 1.005 61 I CA -0.889 60.398 61.300 -0.022 0.000 1.113 61 I CB 2.456 40.442 38.000 -0.023 0.000 1.289 61 I HN -0.102 nan 8.210 nan 0.000 0.436 62 I N 4.934 125.463 120.570 -0.069 0.000 2.411 62 I HA 0.351 6.794 4.170 3.788 0.000 0.284 62 I C 0.559 176.634 176.117 -0.071 0.000 1.012 62 I CA -0.477 60.738 61.300 -0.141 0.000 1.119 62 I CB 1.712 39.549 38.000 -0.272 0.000 1.261 62 I HN 0.633 nan 8.210 nan 0.000 0.448 63 G N 5.530 114.303 108.800 -0.045 0.000 2.403 63 G HA2 0.474 6.706 3.960 3.788 0.000 0.259 63 G HA3 0.474 6.706 3.960 3.788 0.000 0.259 63 G C -0.515 174.400 174.900 0.025 0.000 1.244 63 G CA -0.078 45.021 45.100 -0.002 0.000 0.849 63 G HN 0.766 nan 8.290 nan 0.000 0.532 64 E N 0.370 120.603 120.200 0.056 0.000 2.372 64 E HA 0.701 7.323 4.350 3.788 0.000 0.279 64 E C -1.078 175.582 176.600 0.099 0.000 0.946 64 E CA -1.162 55.294 56.400 0.094 0.000 0.769 64 E CB 1.985 31.768 29.700 0.138 0.000 1.230 64 E HN 1.133 nan 8.360 nan 0.000 0.442 65 A N 1.193 124.074 122.820 0.101 0.000 2.583 65 A HA 0.527 7.120 4.320 3.788 0.000 0.292 65 A C -2.110 175.516 177.584 0.071 0.000 1.045 65 A CA -0.835 51.237 52.037 0.059 0.000 0.672 65 A CB 0.685 19.706 19.000 0.036 0.000 1.283 65 A HN 0.780 nan 8.150 nan 0.000 0.419 66 Y N -0.754 119.550 120.300 0.006 0.000 2.468 66 Y HA 0.923 7.748 4.550 3.792 0.000 0.342 66 Y C 0.038 175.923 175.900 -0.025 0.000 1.021 66 Y CA -0.422 57.643 58.100 -0.058 0.000 1.079 66 Y CB 1.837 40.191 38.460 -0.177 0.000 1.226 66 Y HN 1.032 nan 8.280 nan 0.000 0.460 67 T N 1.384 116.011 114.554 0.121 0.000 2.843 67 T HA 0.657 7.280 4.350 3.788 0.000 0.302 67 T C -0.098 174.667 174.700 0.108 0.000 1.232 67 T CA 0.222 62.367 62.100 0.075 0.000 1.009 67 T CB 0.817 69.721 68.868 0.060 0.000 1.254 67 T HN 2.065 nan 8.240 nan 0.000 0.504 68 G N 2.152 111.011 108.800 0.098 0.000 2.804 68 G HA2 -0.059 6.173 3.960 3.788 0.000 0.230 68 G HA3 -0.059 6.173 3.960 3.788 0.000 0.230 68 G C -0.221 174.746 174.900 0.112 0.000 1.386 68 G CA 0.584 45.742 45.100 0.098 0.000 0.875 68 G HN 1.085 nan 8.290 nan 0.000 0.557 69 D N -0.656 119.802 120.400 0.097 0.000 2.672 69 D HA 0.178 7.090 4.640 3.788 0.000 0.287 69 D C 0.372 176.733 176.300 0.103 0.000 1.559 69 D CA 0.032 54.103 54.000 0.118 0.000 0.796 69 D CB -0.001 40.864 40.800 0.107 0.000 1.181 69 D HN 0.423 nan 8.370 nan 0.000 0.458 70 E N 0.109 120.370 120.200 0.102 0.000 2.413 70 E HA 0.053 6.675 4.350 3.788 0.000 0.263 70 E C 0.393 177.065 176.600 0.121 0.000 1.015 70 E CA 0.387 56.857 56.400 0.118 0.000 0.916 70 E CB 1.187 30.954 29.700 0.112 0.000 0.947 70 E HN 0.551 nan 8.360 nan 0.000 0.440 71 H N 0.844 119.925 119.070 0.017 0.000 2.176 71 H HA 0.084 6.912 4.556 3.787 0.000 0.228 71 H C 0.912 176.234 175.328 -0.011 0.000 0.879 71 H CA -0.199 55.843 56.048 -0.011 0.000 1.027 71 H CB 0.717 30.491 29.762 0.022 0.000 1.356 71 H HN 0.240 nan 8.280 nan 0.000 0.425 72 E N 1.121 121.388 120.200 0.112 0.000 2.208 72 E HA -0.033 6.589 4.350 3.788 0.000 0.193 72 E C 0.973 177.630 176.600 0.095 0.000 0.988 72 E CA 1.072 57.501 56.400 0.047 0.000 0.828 72 E CB 0.071 29.777 29.700 0.009 0.000 0.763 72 E HN 0.527 nan 8.360 nan 0.000 0.478 76 D N 1.107 121.626 120.400 0.199 0.000 2.162 76 D HA 0.094 7.006 4.640 3.788 0.000 0.203 76 D C 2.325 178.682 176.300 0.096 0.000 0.967 76 D CA 1.290 55.370 54.000 0.133 0.000 0.840 76 D CB 0.173 41.033 40.800 0.101 0.000 0.972 76 D HN 0.255 nan 8.370 nan 0.000 0.482 77 I N 0.845 121.462 120.570 0.078 0.000 2.353 77 I HA -0.220 6.222 4.170 3.788 0.000 0.248 77 I C 2.083 178.233 176.117 0.055 0.000 1.119 77 I CA 0.891 62.223 61.300 0.053 0.000 1.417 77 I CB -0.026 38.003 38.000 0.047 0.000 1.078 77 I HN -0.145 nan 8.210 nan 0.000 0.421 78 D N 0.967 121.420 120.400 0.088 0.000 2.123 78 D HA -0.245 6.667 4.640 3.788 0.000 0.196 78 D C 2.286 178.691 176.300 0.176 0.000 0.992 78 D CA 1.317 55.396 54.000 0.131 0.000 0.833 78 D CB -0.027 40.904 40.800 0.219 0.000 0.954 78 D HN 0.087 nan 8.370 nan 0.000 0.455 79 R N -0.160 120.443 120.500 0.171 0.000 2.092 79 R HA -0.048 6.565 4.340 3.788 0.000 0.231 79 R C 2.406 178.764 176.300 0.096 0.000 1.119 79 R CA 1.018 57.210 56.100 0.154 0.000 0.970 79 R CB -0.245 30.127 30.300 0.121 0.000 0.864 79 R HN 0.261 nan 8.270 nan 0.000 0.440 80 I N 0.482 121.083 120.570 0.052 0.000 2.252 80 I HA -0.283 6.160 4.170 3.788 0.000 0.245 80 I C 2.186 178.292 176.117 -0.018 0.000 1.102 80 I CA 1.194 62.499 61.300 0.009 0.000 1.385 80 I CB -0.188 37.806 38.000 -0.011 0.000 1.064 80 I HN 0.221 nan 8.210 nan 0.000 0.414 81 I N 0.082 120.622 120.570 -0.051 0.000 2.163 81 I HA -0.346 6.097 4.170 3.788 0.000 0.243 81 I C 2.611 178.630 176.117 -0.164 0.000 1.085 81 I CA 1.479 62.694 61.300 -0.141 0.000 1.347 81 I CB -0.602 37.250 38.000 -0.247 0.000 1.044 81 I HN 0.332 nan 8.210 nan 0.000 0.408 82 H N 0.452 119.542 119.070 0.033 0.000 2.384 82 H HA -0.002 6.828 4.556 3.790 0.000 0.300 82 H C 1.955 177.293 175.328 0.016 0.000 1.057 82 H CA 1.136 57.202 56.048 0.029 0.000 1.370 82 H CB 0.007 29.792 29.762 0.038 0.000 1.417 82 H HN 0.458 nan 8.280 nan 0.000 0.527 83 E N 0.271 120.550 120.200 0.130 0.000 2.230 83 E HA -0.043 6.580 4.350 3.788 0.000 0.192 83 E C 1.399 178.016 176.600 0.027 0.000 0.987 83 E CA 0.486 56.927 56.400 0.069 0.000 0.841 83 E CB 0.385 30.119 29.700 0.057 0.000 0.783 83 E HN 0.587 nan 8.360 nan 0.000 0.481 84 E N 0.034 120.238 120.200 0.006 0.000 2.306 84 E HA 0.102 6.725 4.350 3.788 0.000 0.201 84 E C 2.021 178.596 176.600 -0.043 0.000 0.874 84 E CA 0.003 56.387 56.400 -0.027 0.000 0.972 84 E CB 0.355 30.026 29.700 -0.048 0.000 0.957 84 E HN 0.072 nan 8.360 nan 0.000 0.492 85 L N 1.012 122.207 121.223 -0.046 0.000 2.127 85 L HA 0.094 6.706 4.340 3.788 0.000 0.203 85 L C 2.593 179.446 176.870 -0.028 0.000 1.080 85 L CA 0.776 55.583 54.840 -0.054 0.000 0.768 85 L CB -0.292 41.727 42.059 -0.067 0.000 0.924 85 L HN 0.098 nan 8.230 nan 0.000 0.444 86 A N 0.861 123.676 122.820 -0.009 0.000 1.917 86 A HA -0.146 6.447 4.320 3.788 0.000 0.219 86 A C -0.163 177.433 177.584 0.019 0.000 1.182 86 A CA 1.775 53.825 52.037 0.020 0.000 0.633 86 A CB -1.799 17.243 19.000 0.071 0.000 0.819 86 A HN 0.259 nan 8.150 nan 0.000 0.448 87 P HA -0.104 nan 4.420 nan 0.000 0.222 87 P C 1.383 178.683 177.300 0.000 0.000 1.147 87 P CA 1.824 64.929 63.100 0.008 0.000 0.790 87 P CB -0.172 31.531 31.700 0.004 0.000 0.780 88 T N -5.060 109.488 114.554 -0.009 0.000 3.107 88 T HA 0.174 6.796 4.350 3.788 0.000 0.249 88 T C 1.331 176.028 174.700 -0.004 0.000 1.096 88 T CA 0.322 62.415 62.100 -0.012 0.000 1.012 88 T CB -0.603 68.247 68.868 -0.031 0.000 0.977 88 T HN 0.029 nan 8.240 nan 0.000 0.527 89 L N -0.175 121.049 121.223 0.002 0.000 2.547 89 L HA 0.429 7.042 4.340 3.788 0.000 0.218 89 L C 0.475 177.354 176.870 0.015 0.000 1.048 89 L CA -0.406 54.439 54.840 0.009 0.000 0.859 89 L CB 0.061 42.128 42.059 0.014 0.000 1.128 89 L HN 0.163 nan 8.230 nan 0.000 0.483 90 I N 2.129 122.711 120.570 0.020 0.000 2.741 90 I HA 0.006 6.449 4.170 3.788 0.000 0.288 90 I C 1.504 177.630 176.117 0.014 0.000 1.192 90 I CA 1.357 62.670 61.300 0.021 0.000 1.426 90 I CB -0.473 37.541 38.000 0.022 0.000 1.367 90 I HN 0.502 nan 8.210 nan 0.000 0.563 91 G N 5.042 113.851 108.800 0.014 0.000 2.179 91 G HA2 -0.209 6.024 3.960 3.788 0.000 0.260 91 G HA3 -0.209 6.024 3.960 3.788 0.000 0.260 91 G C 0.412 175.316 174.900 0.007 0.000 0.977 91 G CA -0.243 44.863 45.100 0.010 0.000 0.641 91 G HN 0.559 nan 8.290 nan 0.000 0.533 92 Q N 0.392 120.197 119.800 0.007 0.000 2.212 92 Q HA 0.447 7.059 4.340 3.788 0.000 0.238 92 Q C -0.514 175.484 176.000 -0.002 0.000 0.955 92 Q CA -0.554 55.250 55.803 0.002 0.000 0.906 92 Q CB 1.078 29.817 28.738 0.002 0.000 1.215 92 Q HN 0.302 nan 8.270 nan 0.000 0.478 93 D N 0.473 120.869 120.400 -0.008 0.000 2.339 93 D HA 0.342 7.254 4.640 3.788 0.000 0.241 93 D C -0.439 175.842 176.300 -0.032 0.000 1.183 93 D CA -0.104 53.886 54.000 -0.017 0.000 0.859 93 D CB 0.539 41.329 40.800 -0.017 0.000 1.067 93 D HN 0.530 nan 8.370 nan 0.000 0.484 97 I N 0.013 120.505 120.570 -0.130 0.000 2.194 97 I HA -0.245 6.197 4.170 3.788 0.000 0.246 97 I C 2.390 178.520 176.117 0.021 0.000 1.093 97 I CA 1.479 62.693 61.300 -0.143 0.000 1.355 97 I CB -0.037 37.723 38.000 -0.401 0.000 1.046 97 I HN 0.521 nan 8.210 nan 0.000 0.413 98 E N 0.493 120.713 120.200 0.033 0.000 2.110 98 E HA -0.226 6.396 4.350 3.788 0.000 0.193 98 E C 2.178 178.858 176.600 0.132 0.000 0.988 98 E CA 0.999 57.456 56.400 0.095 0.000 0.804 98 E CB -0.286 29.449 29.700 0.058 0.000 0.745 98 E HN 0.455 nan 8.360 nan 0.000 0.458 99 R N 0.533 121.081 120.500 0.079 0.000 2.066 99 R HA -0.043 6.570 4.340 3.788 0.000 0.232 99 R C 2.560 178.910 176.300 0.083 0.000 1.131 99 R CA 0.839 56.982 56.100 0.071 0.000 0.955 99 R CB -0.145 30.177 30.300 0.037 0.000 0.851 99 R HN 0.105 nan 8.270 nan 0.000 0.432 100 L N -1.219 120.050 121.223 0.078 0.000 2.027 100 L HA -0.179 6.434 4.340 3.788 0.000 0.206 100 L C 2.293 179.231 176.870 0.113 0.000 1.074 100 L CA 1.294 56.175 54.840 0.069 0.000 0.745 100 L CB -0.683 41.402 42.059 0.044 0.000 0.898 100 L HN 0.364 nan 8.230 nan 0.000 0.433 101 W N 1.736 123.043 121.300 0.011 0.000 2.338 101 W HA -0.272 6.656 4.660 3.781 0.000 0.304 101 W C 2.299 178.849 176.519 0.052 0.000 1.212 101 W CA 2.131 59.504 57.345 0.047 0.000 1.264 101 W CB -0.149 29.350 29.460 0.066 0.000 1.142 101 W HN 0.241 nan 8.180 nan 0.000 0.512 102 D N -0.622 119.945 120.400 0.277 0.000 2.104 102 D HA -0.241 6.672 4.640 3.788 0.000 0.194 102 D C 2.379 178.690 176.300 0.018 0.000 0.994 102 D CA 2.657 56.749 54.000 0.153 0.000 0.830 102 D CB -0.367 40.525 40.800 0.153 0.000 0.959 102 D HN 0.169 nan 8.370 nan 0.000 0.452 103 S N -1.105 114.597 115.700 0.003 0.000 2.383 103 S HA -0.024 6.718 4.470 3.788 0.000 0.227 103 S C 2.275 176.800 174.600 -0.125 0.000 1.026 103 S CA 0.978 59.153 58.200 -0.042 0.000 0.981 103 S CB -0.849 62.340 63.200 -0.019 0.000 0.818 103 S HN 0.310 nan 8.310 nan 0.000 0.472 104 G N -0.182 108.521 108.800 -0.161 0.000 2.484 104 G HA2 -0.127 6.105 3.960 3.788 0.000 0.218 104 G HA3 -0.127 6.105 3.960 3.788 0.000 0.218 104 G C 1.162 175.837 174.900 -0.375 0.000 1.130 104 G CA 0.510 45.467 45.100 -0.239 0.000 0.784 104 G HN 0.529 nan 8.290 nan 0.000 0.543 105 Y N 2.652 122.569 120.300 -0.640 0.000 2.241 105 Y HA -0.268 6.552 4.550 3.783 0.000 0.286 105 Y C 2.778 178.180 175.900 -0.830 0.000 1.166 105 Y CA 1.943 59.581 58.100 -0.770 0.000 1.203 105 Y CB -0.083 37.954 38.460 -0.704 0.000 0.977 105 Y HN 0.407 nan 8.280 nan 0.000 0.529 106 K N -0.112 119.783 120.400 -0.841 0.000 2.286 106 K HA -0.169 6.423 4.320 3.788 0.000 0.203 106 K C 1.548 177.647 176.600 -0.835 0.000 1.045 106 K CA 1.840 57.401 56.287 -1.210 0.000 0.935 106 K CB -1.145 31.021 32.500 -0.557 0.000 0.737 106 K HN 0.350 nan 8.250 nan 0.000 0.460 107 V N -0.230 119.349 119.914 -0.558 0.000 3.141 107 V HA -0.110 6.282 4.120 3.788 0.000 0.265 107 V C 2.108 177.993 176.094 -0.348 0.000 1.126 107 V CA 1.562 63.652 62.300 -0.350 0.000 1.141 107 V CB -1.016 30.661 31.823 -0.244 0.000 0.743 107 V HN 0.557 nan 8.190 nan 0.000 0.492 108 T N -4.033 110.200 114.554 -0.534 0.000 3.081 108 T HA 0.127 6.750 4.350 3.788 0.000 0.255 108 T C 1.407 176.038 174.700 -0.116 0.000 1.113 108 T CA 0.356 62.224 62.100 -0.385 0.000 1.082 108 T CB -0.432 68.093 68.868 -0.573 0.000 0.939 108 T HN 0.356 nan 8.240 nan 0.000 0.506 109 F N 2.052 121.817 119.950 -0.308 0.000 2.407 109 F HA 0.256 7.055 4.527 3.787 0.000 0.299 109 F C 1.213 176.923 175.800 -0.150 0.000 1.097 109 F CA -0.982 56.892 58.000 -0.209 0.000 1.422 109 F CB -1.040 37.865 39.000 -0.159 0.000 1.067 109 F HN 0.214 nan 8.300 nan 0.000 0.539 110 D N 1.587 122.008 120.400 0.036 0.000 2.479 110 D HA -0.075 6.838 4.640 3.788 0.000 0.257 110 D C 1.388 177.671 176.300 -0.028 0.000 1.230 110 D CA 0.308 54.305 54.000 -0.006 0.000 0.912 110 D CB 0.425 41.203 40.800 -0.036 0.000 1.130 110 D HN 0.199 nan 8.370 nan 0.000 0.515 111 I N 3.501 124.058 120.570 -0.021 0.000 2.546 111 I HA -0.202 6.240 4.170 3.788 0.000 0.255 111 I C 1.771 177.869 176.117 -0.033 0.000 1.163 111 I CA 0.535 61.815 61.300 -0.034 0.000 1.457 111 I CB -0.012 37.971 38.000 -0.028 0.000 1.092 111 I HN 0.367 nan 8.210 nan 0.000 0.434 112 L N 1.874 123.082 121.223 -0.025 0.000 2.653 112 L HA 0.214 6.826 4.340 3.788 0.000 0.232 112 L C 0.744 177.600 176.870 -0.023 0.000 1.169 112 L CA -0.053 54.775 54.840 -0.020 0.000 0.951 112 L CB -0.603 41.450 42.059 -0.011 0.000 1.181 112 L HN 0.337 nan 8.230 nan 0.000 0.460 113 R N -1.984 118.494 120.500 -0.037 0.000 2.764 113 R HA 0.340 6.952 4.340 3.788 0.000 0.270 113 R C -1.159 175.103 176.300 -0.064 0.000 1.014 113 R CA -0.967 55.111 56.100 -0.037 0.000 0.904 113 R CB 1.060 31.342 30.300 -0.030 0.000 1.236 113 R HN -0.234 nan 8.270 nan 0.000 0.466 114 D N 1.045 121.413 120.400 -0.053 0.000 2.487 114 D HA -0.022 6.891 4.640 3.788 0.000 0.243 114 D C 0.688 176.899 176.300 -0.148 0.000 1.154 114 D CA 0.302 54.255 54.000 -0.079 0.000 0.876 114 D CB 0.972 41.757 40.800 -0.025 0.000 1.161 114 D HN 0.592 nan 8.370 nan 0.000 0.478 115 R N 3.126 123.455 120.500 -0.285 0.000 2.193 115 R HA -0.080 6.532 4.340 3.788 0.000 0.229 115 R C 1.693 177.787 176.300 -0.343 0.000 1.110 115 R CA 0.585 56.447 56.100 -0.397 0.000 0.988 115 R CB 0.219 30.093 30.300 -0.711 0.000 0.871 115 R HN 0.356 nan 8.270 nan 0.000 0.458 116 R N 0.493 120.834 120.500 -0.266 0.000 2.152 116 R HA -0.099 6.513 4.340 3.788 0.000 0.232 116 R C 2.151 178.441 176.300 -0.018 0.000 1.117 116 R CA 0.827 56.853 56.100 -0.122 0.000 0.981 116 R CB -0.561 29.720 30.300 -0.032 0.000 0.870 116 R HN 0.324 nan 8.270 nan 0.000 0.451 117 L N -0.740 120.467 121.223 -0.027 0.000 1.970 117 L HA -0.141 6.471 4.340 3.788 0.000 0.212 117 L C 2.514 179.373 176.870 -0.018 0.000 1.071 117 L CA 1.831 56.673 54.840 0.005 0.000 0.751 117 L CB -1.129 40.927 42.059 -0.005 0.000 0.889 117 L HN 0.275 nan 8.230 nan 0.000 0.432 118 G N -0.050 108.706 108.800 -0.074 0.000 2.418 118 G HA2 -0.189 6.044 3.960 3.788 0.000 0.217 118 G HA3 -0.189 6.044 3.960 3.788 0.000 0.217 118 G C 1.658 176.508 174.900 -0.083 0.000 1.158 118 G CA 0.500 45.538 45.100 -0.104 0.000 0.771 118 G HN 0.212 nan 8.290 nan 0.000 0.545 119 L N 0.221 121.403 121.223 -0.067 0.000 2.083 119 L HA -0.090 6.522 4.340 3.788 0.000 0.209 119 L C 2.956 179.880 176.870 0.091 0.000 1.083 119 L CA 0.473 55.319 54.840 0.010 0.000 0.752 119 L CB -0.408 41.653 42.059 0.005 0.000 0.899 119 L HN 0.096 nan 8.230 nan 0.000 0.433 120 V N -0.197 119.781 119.914 0.106 0.000 2.453 120 V HA -0.228 6.164 4.120 3.788 0.000 0.247 120 V C 2.710 178.865 176.094 0.101 0.000 1.048 120 V CA 1.640 64.033 62.300 0.154 0.000 1.049 120 V CB -0.754 31.177 31.823 0.180 0.000 0.672 120 V HN 0.459 nan 8.190 nan 0.000 0.457 121 A N 0.018 122.868 122.820 0.050 0.000 1.877 121 A HA -0.200 6.393 4.320 3.788 0.000 0.216 121 A C 2.165 179.762 177.584 0.021 0.000 1.186 121 A CA 2.085 54.133 52.037 0.018 0.000 0.620 121 A CB -0.617 18.371 19.000 -0.019 0.000 0.822 121 A HN 0.441 nan 8.150 nan 0.000 0.443 122 L N -0.171 121.058 121.223 0.009 0.000 2.046 122 L HA -0.082 6.531 4.340 3.788 0.000 0.208 122 L C 2.651 179.607 176.870 0.143 0.000 1.077 122 L CA 2.235 57.083 54.840 0.015 0.000 0.747 122 L CB -0.787 41.233 42.059 -0.065 0.000 0.896 122 L HN 0.349 nan 8.230 nan 0.000 0.432 123 A N -0.574 122.354 122.820 0.180 0.000 1.933 123 A HA -0.092 6.501 4.320 3.788 0.000 0.218 123 A C 2.460 180.156 177.584 0.186 0.000 1.175 123 A CA 1.767 53.941 52.037 0.228 0.000 0.628 123 A CB -1.136 17.991 19.000 0.212 0.000 0.814 123 A HN 0.583 nan 8.150 nan 0.000 0.444 124 A N 0.037 122.936 122.820 0.133 0.000 1.865 124 A HA -0.059 6.534 4.320 3.788 0.000 0.217 124 A C 2.380 180.031 177.584 0.110 0.000 1.191 124 A CA 2.599 54.699 52.037 0.105 0.000 0.623 124 A CB -1.345 17.695 19.000 0.067 0.000 0.826 124 A HN 1.160 nan 8.150 nan 0.000 0.444 125 V N -1.123 118.849 119.914 0.096 0.000 2.358 125 V HA -0.210 6.182 4.120 3.788 0.000 0.246 125 V C 2.072 178.256 176.094 0.150 0.000 1.047 125 V CA 2.604 64.959 62.300 0.092 0.000 1.035 125 V CB -1.458 30.395 31.823 0.050 0.000 0.658 125 V HN 0.564 nan 8.190 nan 0.000 0.452 126 N N 1.073 119.908 118.700 0.226 0.000 2.166 126 N HA -0.158 6.854 4.740 3.788 0.000 0.186 126 N C 1.762 177.523 175.510 0.418 0.000 1.019 126 N CA 2.311 55.567 53.050 0.343 0.000 0.856 126 N CB -0.518 38.280 38.487 0.518 0.000 0.993 126 N HN 0.607 nan 8.380 nan 0.000 0.426 127 T N -0.469 114.290 114.554 0.342 0.000 2.777 127 T HA -0.012 6.611 4.350 3.788 0.000 0.266 127 T C 1.857 176.715 174.700 0.263 0.000 1.040 127 T CA 1.245 63.543 62.100 0.331 0.000 1.141 127 T CB -0.577 68.412 68.868 0.202 0.000 0.868 127 T HN 0.418 nan 8.240 nan 0.000 0.444 128 A N 1.112 124.039 122.820 0.178 0.000 1.933 128 A HA 0.012 6.605 4.320 3.788 0.000 0.218 128 A C 2.279 179.928 177.584 0.107 0.000 1.175 128 A CA 1.081 53.191 52.037 0.123 0.000 0.628 128 A CB -0.764 18.295 19.000 0.098 0.000 0.814 128 A HN 0.514 nan 8.150 nan 0.000 0.444 129 I N -2.520 118.113 120.570 0.105 0.000 2.179 129 I HA -0.300 6.142 4.170 3.788 0.000 0.242 129 I C 2.444 178.565 176.117 0.007 0.000 1.088 129 I CA 1.382 62.693 61.300 0.018 0.000 1.357 129 I CB -0.370 37.605 38.000 -0.042 0.000 1.051 129 I HN 0.534 nan 8.210 nan 0.000 0.409 130 W N 1.309 122.656 121.300 0.077 0.000 2.363 130 W HA -0.257 6.683 4.660 3.800 0.000 0.296 130 W C 2.313 178.777 176.519 -0.092 0.000 1.212 130 W CA 1.530 58.904 57.345 0.048 0.000 1.260 130 W CB -0.318 29.269 29.460 0.212 0.000 1.131 130 W HN 0.206 nan 8.180 nan 0.000 0.530 131 D N -0.342 120.147 120.400 0.148 0.000 2.144 131 D HA -0.179 6.734 4.640 3.788 0.000 0.199 131 D C 2.160 178.442 176.300 -0.030 0.000 0.984 131 D CA 1.913 55.906 54.000 -0.013 0.000 0.834 131 D CB -0.314 40.484 40.800 -0.004 0.000 0.955 131 D HN 0.009 nan 8.370 nan 0.000 0.465 132 A N -0.223 122.594 122.820 -0.005 0.000 1.898 132 A HA -0.078 6.514 4.320 3.788 0.000 0.216 132 A C 2.485 180.041 177.584 -0.046 0.000 1.181 132 A CA 1.457 53.477 52.037 -0.029 0.000 0.620 132 A CB -0.793 18.192 19.000 -0.024 0.000 0.819 132 A HN 0.207 nan 8.150 nan 0.000 0.442 133 V N 0.014 119.898 119.914 -0.052 0.000 2.343 133 V HA -0.179 6.213 4.120 3.788 0.000 0.247 133 V C 2.831 178.893 176.094 -0.053 0.000 1.051 133 V CA 1.947 64.207 62.300 -0.067 0.000 1.036 133 V CB -1.473 30.275 31.823 -0.125 0.000 0.654 133 V HN 0.609 nan 8.190 nan 0.000 0.451 134 G N -0.272 108.493 108.800 -0.059 0.000 2.440 134 G HA2 -0.266 5.967 3.960 3.788 0.000 0.218 134 G HA3 -0.266 5.967 3.960 3.788 0.000 0.218 134 G C 1.677 176.500 174.900 -0.129 0.000 1.154 134 G CA 0.988 46.006 45.100 -0.137 0.000 0.767 134 G HN 0.480 nan 8.290 nan 0.000 0.552 135 K N 0.508 120.845 120.400 -0.104 0.000 2.025 135 K HA 0.091 6.684 4.320 3.788 0.000 0.207 135 K C 2.989 179.549 176.600 -0.066 0.000 1.049 135 K CA 0.935 57.171 56.287 -0.084 0.000 0.933 135 K CB -0.264 32.197 32.500 -0.065 0.000 0.714 135 K HN 0.248 nan 8.250 nan 0.000 0.438 136 A N 1.335 124.120 122.820 -0.058 0.000 1.917 136 A HA -0.153 6.439 4.320 3.788 0.000 0.219 136 A C 1.953 179.507 177.584 -0.050 0.000 1.182 136 A CA 1.452 53.461 52.037 -0.047 0.000 0.633 136 A CB -0.599 18.374 19.000 -0.045 0.000 0.819 136 A HN 0.207 nan 8.150 nan 0.000 0.448 137 L N -2.310 118.877 121.223 -0.060 0.000 2.591 137 L HA 0.110 6.723 4.340 3.788 0.000 0.228 137 L C 0.560 177.385 176.870 -0.076 0.000 1.133 137 L CA -0.136 54.668 54.840 -0.061 0.000 0.880 137 L CB -0.299 41.725 42.059 -0.060 0.000 1.033 137 L HN 0.257 nan 8.230 nan 0.000 0.450 141 L N 0.657 121.481 121.223 -0.665 0.000 2.191 141 L HA -0.042 6.571 4.340 3.788 0.000 0.212 141 L C 2.460 179.010 176.870 -0.533 0.000 1.103 141 L CA 1.510 55.764 54.840 -0.978 0.000 0.769 141 L CB -1.053 40.038 42.059 -1.614 0.000 0.908 141 L HN 0.658 nan 8.230 nan 0.000 0.438 142 W N -0.346 120.992 121.300 0.064 0.000 2.392 142 W HA -0.192 6.736 4.660 3.780 0.000 0.279 142 W C 1.981 178.546 176.519 0.077 0.000 1.225 142 W CA 1.120 58.548 57.345 0.139 0.000 1.233 142 W CB -0.718 28.770 29.460 0.048 0.000 1.122 142 W HN 0.240 nan 8.180 nan 0.000 0.561 143 K N 0.674 120.585 120.400 -0.814 0.000 2.202 143 K HA -0.079 6.513 4.320 3.788 0.000 0.201 143 K C 2.271 178.683 176.600 -0.314 0.000 1.051 143 K CA 0.580 56.431 56.287 -0.727 0.000 0.977 143 K CB -0.290 31.439 32.500 -1.285 0.000 0.792 143 K HN 0.038 nan 8.250 nan 0.000 0.469 144 L N 0.635 121.637 121.223 -0.369 0.000 2.083 144 L HA -0.120 6.492 4.340 3.788 0.000 0.209 144 L C 1.342 178.207 176.870 -0.008 0.000 1.083 144 L CA 1.537 56.251 54.840 -0.210 0.000 0.752 144 L CB -0.399 41.478 42.059 -0.302 0.000 0.899 144 L HN 0.336 nan 8.230 nan 0.000 0.433 145 W N -0.396 120.839 121.300 -0.109 0.000 3.180 145 W HA 0.384 7.318 4.660 3.790 0.000 0.254 145 W C 1.581 178.111 176.519 0.018 0.000 1.318 145 W CA 0.726 58.015 57.345 -0.093 0.000 1.608 145 W CB -0.538 28.831 29.460 -0.152 0.000 1.124 145 W HN 0.456 nan 8.180 nan 0.000 0.694 146 G N -1.664 107.279 108.800 0.238 0.000 3.675 146 G HA2 -0.022 6.211 3.960 3.788 0.000 0.206 146 G HA3 -0.022 6.211 3.960 3.788 0.000 0.206 146 G C 0.986 176.026 174.900 0.234 0.000 1.086 146 G CA -0.140 45.095 45.100 0.225 0.000 0.894 146 G HN 0.472 nan 8.290 nan 0.000 0.412 147 G N -0.152 108.826 108.800 0.297 0.000 2.198 147 G HA2 -0.306 5.927 3.960 3.788 0.000 0.260 147 G HA3 -0.306 5.927 3.960 3.788 0.000 0.260 147 G C 0.905 176.056 174.900 0.418 0.000 1.025 147 G CA 1.294 46.633 45.100 0.400 0.000 0.769 147 G HN 1.557 nan 8.290 nan 0.000 0.507 148 Y N 1.097 121.558 120.300 0.268 0.000 2.081 148 Y HA -0.090 6.731 4.550 3.785 0.000 0.280 148 Y C 1.681 177.672 175.900 0.152 0.000 1.163 148 Y CA 2.598 60.809 58.100 0.185 0.000 1.135 148 Y CB 0.093 38.651 38.460 0.163 0.000 0.970 148 Y HN 0.787 nan 8.280 nan 0.000 0.498 149 R N -0.969 119.541 120.500 0.017 0.000 2.752 149 R HA 0.296 6.909 4.340 3.788 0.000 0.271 149 R C -0.590 175.502 176.300 -0.347 0.000 1.026 149 R CA -0.208 55.767 56.100 -0.207 0.000 0.901 149 R CB 0.286 30.449 30.300 -0.228 0.000 1.243 149 R HN 0.160 nan 8.270 nan 0.000 0.463 150 N N -0.178 118.127 118.700 -0.657 0.000 2.197 150 N HA 0.048 7.061 4.740 3.788 0.000 0.228 150 N C -1.150 173.968 175.510 -0.653 0.000 1.212 150 N CA -0.344 51.999 53.050 -1.179 0.000 0.883 150 N CB 0.537 37.988 38.487 -1.727 0.000 1.107 150 N HN 0.753 nan 8.380 nan 0.000 0.519 151 E N 0.382 120.360 120.200 -0.370 0.000 2.366 151 E HA 0.584 7.207 4.350 3.788 0.000 0.278 151 E C -1.384 175.136 176.600 -0.133 0.000 0.923 151 E CA -1.093 55.169 56.400 -0.229 0.000 0.761 151 E CB 1.915 31.505 29.700 -0.182 0.000 1.231 151 E HN 0.030 nan 8.360 nan 0.000 0.443 152 L N -1.997 119.167 121.223 -0.099 0.000 2.518 152 L HA 0.666 7.279 4.340 3.788 0.000 0.257 152 L C -2.974 173.863 176.870 -0.055 0.000 0.980 152 L CA -2.470 52.336 54.840 -0.056 0.000 0.837 152 L CB 0.138 42.174 42.059 -0.038 0.000 1.410 152 L HN 0.401 nan 8.230 nan 0.000 0.410 156 A N 2.883 125.481 122.820 -0.369 0.000 2.342 156 A HA 0.841 7.434 4.320 3.788 0.000 0.323 156 A C -0.695 176.654 177.584 -0.392 0.000 1.125 156 A CA -0.666 51.120 52.037 -0.418 0.000 0.785 156 A CB 1.088 19.653 19.000 -0.725 0.000 1.221 156 A HN 0.627 nan 8.150 nan 0.000 0.463 157 I N 2.706 123.112 120.570 -0.274 0.000 2.379 157 I HA 0.478 6.920 4.170 3.788 0.000 0.290 157 I C 0.982 177.077 176.117 -0.037 0.000 1.063 157 I CA 0.650 61.852 61.300 -0.164 0.000 1.351 157 I CB 0.847 38.729 38.000 -0.196 0.000 1.410 157 I HN 0.814 nan 8.210 nan 0.000 0.505 158 G N 2.864 111.556 108.800 -0.181 0.000 2.772 158 G HA2 0.520 6.753 3.960 3.788 0.000 0.284 158 G HA3 0.520 6.753 3.960 3.788 0.000 0.284 158 G C 0.294 174.897 174.900 -0.496 0.000 1.217 158 G CA -0.116 44.866 45.100 -0.197 0.000 0.831 158 G HN 0.833 nan 8.290 nan 0.000 0.523 159 G N -1.451 107.144 108.800 -0.342 0.000 2.160 159 G HA2 -0.220 6.013 3.960 3.788 0.000 0.251 159 G HA3 -0.220 6.013 3.960 3.788 0.000 0.251 159 G C 0.192 174.592 174.900 -0.833 0.000 1.008 159 G CA 0.551 45.158 45.100 -0.821 0.000 0.724 159 G HN 0.840 nan 8.290 nan 0.000 0.514 160 Y N -0.621 119.478 120.300 -0.335 0.000 2.683 160 Y HA 0.367 7.186 4.550 3.782 0.000 0.340 160 Y C 1.355 177.094 175.900 -0.269 0.000 1.245 160 Y CA -0.122 57.822 58.100 -0.261 0.000 1.485 160 Y CB 0.200 38.603 38.460 -0.094 0.000 1.328 160 Y HN 0.264 nan 8.280 nan 0.000 0.603 161 Y N 0.344 120.683 120.300 0.065 0.000 2.397 161 Y HA 0.330 7.153 4.550 3.788 0.000 0.335 161 Y C 1.375 177.293 175.900 0.031 0.000 1.213 161 Y CA 0.622 58.734 58.100 0.021 0.000 1.391 161 Y CB 0.590 39.061 38.460 0.019 0.000 1.293 161 Y HN 0.814 nan 8.280 nan 0.000 0.557 162 G N 0.276 109.189 108.800 0.188 0.000 2.176 162 G HA2 -0.299 5.933 3.960 3.788 0.000 0.253 162 G HA3 -0.299 5.933 3.960 3.788 0.000 0.253 162 G C -0.005 174.927 174.900 0.054 0.000 0.979 162 G CA -0.001 45.157 45.100 0.098 0.000 0.641 162 G HN 0.879 nan 8.290 nan 0.000 0.530 163 E N -1.516 118.713 120.200 0.049 0.000 2.199 163 E HA -0.241 6.382 4.350 3.788 0.000 0.208 163 E C -0.873 175.725 176.600 -0.004 0.000 1.310 163 E CA 0.864 57.273 56.400 0.016 0.000 0.709 163 E CB -1.680 28.025 29.700 0.009 0.000 1.127 163 E HN 0.562 nan 8.360 nan 0.000 0.354 164 P HA -0.110 nan 4.420 nan 0.000 0.221 164 P C 1.151 178.406 177.300 -0.074 0.000 1.150 164 P CA 0.912 63.987 63.100 -0.042 0.000 0.800 164 P CB 0.162 31.824 31.700 -0.062 0.000 0.787 165 L N -1.030 120.149 121.223 -0.073 0.000 2.848 165 L HA 0.424 7.037 4.340 3.788 0.000 0.240 165 L C 1.029 177.810 176.870 -0.149 0.000 1.232 165 L CA -0.081 54.661 54.840 -0.164 0.000 1.031 165 L CB -0.478 41.457 42.059 -0.207 0.000 1.338 165 L HN 0.092 nan 8.230 nan 0.000 0.509 166 G N 0.223 108.967 108.800 -0.093 0.000 2.631 166 G HA2 -0.200 6.033 3.960 3.788 0.000 0.504 166 G HA3 -0.200 6.033 3.960 3.788 0.000 0.504 166 G C -0.180 174.684 174.900 -0.059 0.000 1.306 166 G CA -0.365 44.688 45.100 -0.079 0.000 0.897 166 G HN 0.305 nan 8.290 nan 0.000 0.520 167 S N -0.922 114.744 115.700 -0.055 0.000 2.600 167 S HA 0.504 7.246 4.470 3.788 0.000 0.265 167 S C 1.854 176.422 174.600 -0.053 0.000 1.325 167 S CA 0.155 58.331 58.200 -0.040 0.000 1.002 167 S CB 0.908 64.083 63.200 -0.041 0.000 0.921 167 S HN 0.972 nan 8.310 nan 0.000 0.554 168 I N 1.227 121.787 120.570 -0.015 0.000 2.194 168 I HA -0.237 6.205 4.170 3.788 0.000 0.246 168 I C 2.853 178.899 176.117 -0.118 0.000 1.093 168 I CA 1.801 63.107 61.300 0.011 0.000 1.355 168 I CB -0.956 37.085 38.000 0.068 0.000 1.046 168 I HN 0.865 nan 8.210 nan 0.000 0.413 169 A N 0.415 123.120 122.820 -0.191 0.000 1.873 169 A HA -0.226 6.366 4.320 3.788 0.000 0.215 169 A C 2.006 179.241 177.584 -0.582 0.000 1.186 169 A CA 1.992 53.780 52.037 -0.415 0.000 0.616 169 A CB -0.589 18.233 19.000 -0.297 0.000 0.823 169 A HN 0.345 nan 8.150 nan 0.000 0.442 170 D N -0.045 120.183 120.400 -0.286 0.000 2.144 170 D HA -0.082 6.831 4.640 3.788 0.000 0.199 170 D C 1.208 177.383 176.300 -0.208 0.000 0.984 170 D CA 0.855 54.748 54.000 -0.179 0.000 0.834 170 D CB -0.269 40.475 40.800 -0.094 0.000 0.955 170 D HN 0.735 nan 8.370 nan 0.000 0.465 174 N N 1.252 119.930 118.700 -0.037 0.000 2.104 174 N HA -0.153 6.859 4.740 3.788 0.000 0.190 174 N C 1.309 176.835 175.510 0.027 0.000 1.024 174 N CA 1.790 54.804 53.050 -0.059 0.000 0.853 174 N CB -0.178 38.218 38.487 -0.151 0.000 1.008 174 N HN 0.289 nan 8.380 nan 0.000 0.424 175 Y N 1.170 121.564 120.300 0.157 0.000 2.293 175 Y HA 0.018 6.847 4.550 3.799 0.000 0.291 175 Y C 2.480 178.508 175.900 0.213 0.000 1.137 175 Y CA 0.787 59.016 58.100 0.214 0.000 1.202 175 Y CB -0.557 38.108 38.460 0.341 0.000 0.990 175 Y HN 0.254 nan 8.280 nan 0.000 0.537 176 Q N -0.302 119.664 119.800 0.276 0.000 2.172 176 Q HA -0.135 6.477 4.340 3.788 0.000 0.200 176 Q C 1.860 177.940 176.000 0.133 0.000 0.964 176 Q CA 1.083 57.002 55.803 0.194 0.000 0.855 176 Q CB 0.010 28.763 28.738 0.024 0.000 0.918 176 Q HN 0.406 nan 8.270 nan 0.000 0.444 177 E N 0.727 120.983 120.200 0.094 0.000 2.152 177 E HA -0.086 6.537 4.350 3.788 0.000 0.192 177 E C 1.839 178.483 176.600 0.073 0.000 0.983 177 E CA 0.693 57.127 56.400 0.057 0.000 0.818 177 E CB 0.038 29.753 29.700 0.025 0.000 0.758 177 E HN 0.379 nan 8.360 nan 0.000 0.467 178 L N -0.249 121.039 121.223 0.109 0.000 2.552 178 L HA 0.044 6.657 4.340 3.788 0.000 0.227 178 L C 1.312 178.278 176.870 0.161 0.000 1.146 178 L CA 0.582 55.490 54.840 0.112 0.000 0.858 178 L CB -0.214 41.914 42.059 0.115 0.000 0.969 178 L HN 0.244 nan 8.230 nan 0.000 0.451 179 G N -0.452 108.445 108.800 0.162 0.000 2.132 179 G HA2 -0.219 6.013 3.960 3.788 0.000 0.234 179 G HA3 -0.219 6.013 3.960 3.788 0.000 0.234 179 G C 0.205 175.206 174.900 0.168 0.000 0.989 179 G CA -0.433 44.758 45.100 0.150 0.000 0.676 179 G HN 0.063 nan 8.290 nan 0.000 0.522 180 L N 0.163 121.518 121.223 0.219 0.000 2.452 180 L HA 0.543 7.156 4.340 3.788 0.000 0.267 180 L C 1.893 178.834 176.870 0.118 0.000 1.188 180 L CA 1.050 55.987 54.840 0.162 0.000 0.821 180 L CB 0.693 42.855 42.059 0.171 0.000 1.102 180 L HN 0.354 nan 8.230 nan 0.000 0.470 181 A N 1.565 124.357 122.820 -0.048 0.000 2.169 181 A HA 0.454 7.047 4.320 3.788 0.000 0.212 181 A C 0.938 178.192 177.584 -0.550 0.000 1.153 181 A CA 0.973 52.920 52.037 -0.150 0.000 0.756 181 A CB -0.026 18.889 19.000 -0.141 0.000 0.813 181 A HN 0.913 nan 8.150 nan 0.000 0.471 182 G N -2.423 105.911 108.800 -0.777 0.000 2.356 182 G HA2 0.446 6.679 3.960 3.788 0.000 0.281 182 G HA3 0.446 6.679 3.960 3.788 0.000 0.281 182 G C -1.426 173.013 174.900 -0.768 0.000 1.246 182 G CA 0.277 44.458 45.100 -1.532 0.000 0.889 182 G HN 1.020 nan 8.290 nan 0.000 0.486 183 V N -0.502 119.091 119.914 -0.535 0.000 3.147 183 V HA 0.846 7.238 4.120 3.788 0.000 0.306 183 V C -1.387 174.586 176.094 -0.202 0.000 1.209 183 V CA -0.866 61.288 62.300 -0.244 0.000 1.023 183 V CB 2.176 34.063 31.823 0.106 0.000 1.059 183 V HN 0.887 nan 8.190 nan 0.000 0.435 184 K N 4.366 124.674 120.400 -0.154 0.000 2.473 184 K HA 0.375 6.967 4.320 3.788 0.000 0.246 184 K C -1.465 175.126 176.600 -0.014 0.000 1.011 184 K CA -0.506 55.719 56.287 -0.103 0.000 0.984 184 K CB 0.715 33.159 32.500 -0.094 0.000 1.250 184 K HN 0.599 nan 8.250 nan 0.000 0.454 185 F N 4.384 124.259 119.950 -0.126 0.000 2.472 185 F HA 0.161 6.959 4.527 3.785 0.000 0.364 185 F C 0.283 176.005 175.800 -0.130 0.000 1.090 185 F CA -0.122 57.805 58.000 -0.122 0.000 1.188 185 F CB 0.576 39.523 39.000 -0.088 0.000 1.105 185 F HN 0.232 nan 8.300 nan 0.000 0.536 186 K N 6.231 126.287 120.400 -0.574 0.000 2.379 186 K HA 0.370 6.963 4.320 3.788 0.000 0.284 186 K C -0.026 176.314 176.600 -0.434 0.000 1.044 186 K CA -0.025 55.996 56.287 -0.444 0.000 0.974 186 K CB 0.960 33.138 32.500 -0.537 0.000 0.962 186 K HN 0.552 nan 8.250 nan 0.000 0.474 187 V N -1.807 118.078 119.914 -0.047 0.000 3.329 187 V HA 0.805 7.197 4.120 3.788 0.000 0.308 187 V C 0.835 177.041 176.094 0.187 0.000 1.375 187 V CA -0.164 62.241 62.300 0.176 0.000 1.015 187 V CB 0.816 32.834 31.823 0.326 0.000 1.155 187 V HN 0.766 nan 8.190 nan 0.000 0.479 188 G N -0.976 107.817 108.800 -0.013 0.000 2.159 188 G HA2 -0.067 6.166 3.960 3.788 0.000 0.256 188 G HA3 -0.067 6.166 3.960 3.788 0.000 0.256 188 G C 0.886 175.527 174.900 -0.432 0.000 0.977 188 G CA 0.548 45.101 45.100 -0.912 0.000 0.652 188 G HN 2.004 nan 8.290 nan 0.000 0.531 189 G N -0.797 107.989 108.800 -0.023 0.000 3.079 189 G HA2 0.598 6.830 3.960 3.788 0.000 0.233 189 G HA3 0.598 6.830 3.960 3.788 0.000 0.233 189 G C 0.539 175.364 174.900 -0.125 0.000 1.062 189 G CA 0.464 45.444 45.100 -0.200 0.000 0.809 189 G HN 0.535 nan 8.290 nan 0.000 0.535 190 L N 0.270 121.563 121.223 0.118 0.000 2.183 190 L HA 0.525 7.138 4.340 3.788 0.000 0.253 190 L C 0.861 177.881 176.870 0.250 0.000 1.048 190 L CA -1.134 53.788 54.840 0.136 0.000 0.890 190 L CB 1.680 43.828 42.059 0.148 0.000 1.476 190 L HN 0.105 nan 8.230 nan 0.000 0.455 191 S N -0.153 115.640 115.700 0.155 0.000 2.598 191 S HA 0.193 6.935 4.470 3.788 0.000 0.256 191 S C 1.027 175.687 174.600 0.100 0.000 1.350 191 S CA 0.070 58.342 58.200 0.119 0.000 0.984 191 S CB 1.020 64.263 63.200 0.070 0.000 0.930 191 S HN 0.700 nan 8.310 nan 0.000 0.577 192 A N 1.400 124.226 122.820 0.010 0.000 1.902 192 A HA 0.151 6.743 4.320 3.788 0.000 0.217 192 A C 2.451 180.039 177.584 0.007 0.000 1.181 192 A CA 1.880 53.889 52.037 -0.046 0.000 0.623 192 A CB -1.752 17.198 19.000 -0.082 0.000 0.818 192 A HN 1.361 nan 8.150 nan 0.000 0.443 193 A N -0.208 122.625 122.820 0.021 0.000 1.902 193 A HA -0.173 6.420 4.320 3.788 0.000 0.217 193 A C 1.938 179.552 177.584 0.050 0.000 1.181 193 A CA 1.683 53.736 52.037 0.026 0.000 0.623 193 A CB -0.537 18.477 19.000 0.024 0.000 0.818 193 A HN 0.639 nan 8.150 nan 0.000 0.443 194 E N -0.232 120.013 120.200 0.075 0.000 2.047 194 E HA -0.170 6.453 4.350 3.788 0.000 0.191 194 E C 1.466 178.154 176.600 0.145 0.000 0.987 194 E CA 1.149 57.612 56.400 0.104 0.000 0.799 194 E CB -0.192 29.578 29.700 0.116 0.000 0.752 194 E HN 0.516 nan 8.360 nan 0.000 0.449 195 D N 0.373 120.883 120.400 0.183 0.000 2.178 195 D HA -0.097 6.815 4.640 3.788 0.000 0.202 195 D C 1.876 178.259 176.300 0.138 0.000 0.974 195 D CA 1.025 55.167 54.000 0.236 0.000 0.841 195 D CB -0.066 40.936 40.800 0.337 0.000 0.953 195 D HN 0.132 nan 8.370 nan 0.000 0.478 196 A N 1.082 123.942 122.820 0.067 0.000 1.933 196 A HA -0.035 6.558 4.320 3.788 0.000 0.218 196 A C 2.310 179.895 177.584 0.002 0.000 1.175 196 A CA 1.896 53.938 52.037 0.007 0.000 0.628 196 A CB -0.451 18.543 19.000 -0.011 0.000 0.814 196 A HN 0.232 nan 8.150 nan 0.000 0.444 197 A N -0.164 122.674 122.820 0.030 0.000 1.930 197 A HA -0.112 6.480 4.320 3.788 0.000 0.217 197 A C 2.228 179.824 177.584 0.020 0.000 1.175 197 A CA 1.342 53.391 52.037 0.021 0.000 0.627 197 A CB -0.402 18.620 19.000 0.038 0.000 0.815 197 A HN 0.549 nan 8.150 nan 0.000 0.443 198 R N -0.479 120.068 120.500 0.077 0.000 2.081 198 R HA -0.025 6.587 4.340 3.788 0.000 0.235 198 R C 1.921 178.167 176.300 -0.091 0.000 1.131 198 R CA 1.616 57.788 56.100 0.120 0.000 0.960 198 R CB -0.478 30.014 30.300 0.320 0.000 0.856 198 R HN 0.563 nan 8.270 nan 0.000 0.436 199 I N 0.171 120.649 120.570 -0.154 0.000 2.315 199 I HA -0.217 6.226 4.170 3.788 0.000 0.248 199 I C 2.019 177.960 176.117 -0.293 0.000 1.117 199 I CA 1.199 62.257 61.300 -0.404 0.000 1.404 199 I CB -0.388 37.466 38.000 -0.244 0.000 1.071 199 I HN 0.151 nan 8.210 nan 0.000 0.419 200 T N 0.881 115.340 114.554 -0.159 0.000 2.746 200 T HA -0.162 6.461 4.350 3.788 0.000 0.267 200 T C 2.080 176.706 174.700 -0.122 0.000 1.039 200 T CA 1.498 63.529 62.100 -0.115 0.000 1.142 200 T CB -0.288 68.541 68.868 -0.066 0.000 0.866 200 T HN 0.484 nan 8.240 nan 0.000 0.444 201 A N 1.193 123.941 122.820 -0.119 0.000 1.972 201 A HA 0.180 6.773 4.320 3.788 0.000 0.219 201 A C 2.573 180.062 177.584 -0.157 0.000 1.169 201 A CA 1.726 53.700 52.037 -0.105 0.000 0.635 201 A CB -0.888 18.076 19.000 -0.060 0.000 0.810 201 A HN 0.510 nan 8.150 nan 0.000 0.446 202 A N -0.113 122.549 122.820 -0.264 0.000 1.873 202 A HA -0.081 6.512 4.320 3.788 0.000 0.215 202 A C 2.180 179.655 177.584 -0.182 0.000 1.186 202 A CA 1.915 53.775 52.037 -0.295 0.000 0.616 202 A CB -0.402 18.228 19.000 -0.616 0.000 0.823 202 A HN 0.439 nan 8.150 nan 0.000 0.442 203 R N 0.276 120.680 120.500 -0.161 0.000 2.092 203 R HA -0.078 6.534 4.340 3.788 0.000 0.231 203 R C 1.845 178.102 176.300 -0.071 0.000 1.119 203 R CA 1.815 57.863 56.100 -0.086 0.000 0.970 203 R CB -0.438 29.814 30.300 -0.080 0.000 0.864 203 R HN 0.523 nan 8.270 nan 0.000 0.440 204 E N 0.225 120.378 120.200 -0.079 0.000 2.051 204 E HA -0.133 6.489 4.350 3.788 0.000 0.192 204 E C 1.904 178.473 176.600 -0.051 0.000 0.991 204 E CA 1.521 57.887 56.400 -0.056 0.000 0.799 204 E CB -0.459 29.210 29.700 -0.052 0.000 0.748 204 E HN 0.448 nan 8.360 nan 0.000 0.449 205 A N 1.312 124.079 122.820 -0.088 0.000 1.930 205 A HA 0.007 6.599 4.320 3.788 0.000 0.217 205 A C 2.346 179.896 177.584 -0.056 0.000 1.175 205 A CA 1.897 53.877 52.037 -0.095 0.000 0.627 205 A CB -0.368 18.474 19.000 -0.263 0.000 0.815 205 A HN 0.258 nan 8.150 nan 0.000 0.443 206 A N -1.605 121.125 122.820 -0.151 0.000 1.975 206 A HA 0.462 7.054 4.320 3.788 0.000 0.215 206 A C 1.573 179.082 177.584 -0.126 0.000 1.170 206 A CA 1.480 53.362 52.037 -0.259 0.000 0.656 206 A CB -0.903 17.800 19.000 -0.495 0.000 0.821 206 A HN 2.138 nan 8.150 nan 0.000 0.449 207 G N -0.978 107.793 108.800 -0.048 0.000 2.710 207 G HA2 -0.125 6.108 3.960 3.788 0.000 0.668 207 G HA3 -0.125 6.108 3.960 3.788 0.000 0.668 207 G C -0.205 174.713 174.900 0.029 0.000 1.320 207 G CA 0.066 45.160 45.100 -0.010 0.000 0.860 207 G HN 0.084 nan 8.290 nan 0.000 0.538 208 D N -0.286 120.133 120.400 0.032 0.000 2.183 208 D HA 0.024 6.936 4.640 3.788 0.000 0.203 208 D C 1.261 177.604 176.300 0.071 0.000 0.969 208 D CA 1.409 55.434 54.000 0.042 0.000 0.842 208 D CB 0.018 40.831 40.800 0.022 0.000 0.957 208 D HN 0.439 nan 8.370 nan 0.000 0.484 209 D N -0.495 119.956 120.400 0.086 0.000 2.845 209 D HA 0.110 7.023 4.640 3.788 0.000 0.235 209 D C -1.322 175.105 176.300 0.211 0.000 1.158 209 D CA -0.209 53.853 54.000 0.102 0.000 0.990 209 D CB -0.797 40.047 40.800 0.073 0.000 1.094 209 D HN -0.158 nan 8.370 nan 0.000 0.486 210 F N 1.337 121.274 119.950 -0.021 0.000 2.622 210 F HA 0.375 7.178 4.527 3.795 0.000 0.318 210 F C -1.127 174.641 175.800 -0.055 0.000 1.135 210 F CA -1.065 56.920 58.000 -0.024 0.000 1.015 210 F CB 1.011 40.008 39.000 -0.006 0.000 1.275 210 F HN -0.133 nan 8.300 nan 0.000 0.457 211 I N 6.588 126.874 120.570 -0.473 0.000 2.496 211 I HA 0.297 6.740 4.170 3.788 0.000 0.285 211 I C -0.396 175.456 176.117 -0.442 0.000 1.080 211 I CA 0.009 61.072 61.300 -0.395 0.000 1.404 211 I CB 0.692 38.448 38.000 -0.406 0.000 1.403 211 I HN 0.389 nan 8.210 nan 0.000 0.539 212 I N 6.180 126.588 120.570 -0.270 0.000 2.439 212 I HA 0.310 6.753 4.170 3.788 0.000 0.283 212 I C -0.652 175.307 176.117 -0.263 0.000 1.023 212 I CA -0.284 60.887 61.300 -0.214 0.000 1.100 212 I CB 1.559 39.496 38.000 -0.105 0.000 1.238 212 I HN 0.574 nan 8.210 nan 0.000 0.445 213 C N 6.492 125.600 119.300 -0.321 0.000 2.470 213 C HA 0.717 7.449 4.460 3.788 0.000 0.341 213 C C 0.145 175.068 174.990 -0.111 0.000 1.190 213 C CA -0.620 58.167 59.018 -0.384 0.000 1.904 213 C CB 1.516 28.769 27.740 -0.811 0.000 2.354 213 C HN 0.684 nan 8.230 nan 0.000 0.509 214 I N -0.360 120.219 120.570 0.016 0.000 2.740 214 I HA 0.730 7.172 4.170 3.788 0.000 0.303 214 I C -1.327 174.951 176.117 0.269 0.000 1.044 214 I CA -0.140 61.234 61.300 0.123 0.000 1.064 214 I CB 2.028 40.030 38.000 0.004 0.000 1.249 214 I HN 0.397 nan 8.210 nan 0.000 0.433 215 D N 3.626 124.171 120.400 0.241 0.000 2.686 215 D HA 0.537 7.450 4.640 3.788 0.000 0.249 215 D C 0.069 176.502 176.300 0.221 0.000 1.260 215 D CA -0.415 53.740 54.000 0.258 0.000 0.910 215 D CB 2.415 43.312 40.800 0.161 0.000 1.323 215 D HN 0.763 nan 8.370 nan 0.000 0.561 216 A N 3.561 126.547 122.820 0.277 0.000 2.238 216 A HA 0.102 6.694 4.320 3.788 0.000 0.210 216 A C 0.835 178.431 177.584 0.020 0.000 1.179 216 A CA -0.081 52.033 52.037 0.129 0.000 0.827 216 A CB -0.244 18.859 19.000 0.172 0.000 0.856 216 A HN 0.715 nan 8.150 nan 0.000 0.488 217 N N 0.629 119.364 118.700 0.058 0.000 2.705 217 N HA -0.228 6.785 4.740 3.788 0.000 0.255 217 N C -0.477 175.043 175.510 0.018 0.000 1.008 217 N CA 1.251 54.322 53.050 0.036 0.000 0.742 217 N CB -1.361 37.156 38.487 0.051 0.000 0.906 217 N HN 0.784 nan 8.380 nan 0.000 0.541 218 Q N -3.939 115.865 119.800 0.006 0.000 2.480 218 Q HA -0.248 6.365 4.340 3.788 0.000 0.265 218 Q C 1.226 177.225 176.000 -0.001 0.000 1.072 218 Q CA 1.073 56.883 55.803 0.011 0.000 1.018 218 Q CB -1.886 26.895 28.738 0.070 0.000 1.433 218 Q HN 0.681 nan 8.270 nan 0.000 0.513 219 G N -1.209 107.538 108.800 -0.088 0.000 2.603 219 G HA2 0.064 6.296 3.960 3.788 0.000 0.214 219 G HA3 0.064 6.296 3.960 3.788 0.000 0.214 219 G C 0.118 174.947 174.900 -0.119 0.000 1.140 219 G CA 0.188 45.201 45.100 -0.145 0.000 0.800 219 G HN 0.227 nan 8.290 nan 0.000 0.533 220 Y N 0.243 120.582 120.300 0.065 0.000 2.432 220 Y HA 0.547 7.370 4.550 3.788 0.000 0.322 220 Y C 0.632 176.540 175.900 0.013 0.000 1.246 220 Y CA -1.247 56.886 58.100 0.055 0.000 1.268 220 Y CB 0.879 39.390 38.460 0.085 0.000 1.276 220 Y HN -0.289 nan 8.280 nan 0.000 0.499 221 K N 1.759 122.292 120.400 0.222 0.000 2.118 221 K HA 0.237 6.830 4.320 3.788 0.000 0.264 221 K C -1.900 174.742 176.600 0.069 0.000 1.000 221 K CA -1.914 54.434 56.287 0.101 0.000 0.929 221 K CB 0.908 33.458 32.500 0.083 0.000 1.021 221 K HN 0.291 nan 8.250 nan 0.000 0.463 222 P HA -0.247 nan 4.420 nan 0.000 0.216 222 P C 0.988 178.285 177.300 -0.005 0.000 1.157 222 P CA 1.923 65.016 63.100 -0.012 0.000 0.880 222 P CB 0.212 31.897 31.700 -0.025 0.000 0.791 223 A N -0.870 121.952 122.820 0.003 0.000 1.908 223 A HA -0.186 6.406 4.320 3.788 0.000 0.218 223 A C 2.342 179.915 177.584 -0.019 0.000 1.181 223 A CA 2.098 54.134 52.037 -0.001 0.000 0.627 223 A CB -1.736 17.268 19.000 0.006 0.000 0.818 223 A HN 0.054 nan 8.150 nan 0.000 0.445 224 V N -0.200 119.697 119.914 -0.028 0.000 2.343 224 V HA -0.230 6.163 4.120 3.788 0.000 0.247 224 V C 3.039 178.994 176.094 -0.231 0.000 1.051 224 V CA 1.882 64.114 62.300 -0.113 0.000 1.036 224 V CB -1.304 30.469 31.823 -0.084 0.000 0.654 224 V HN 0.620 nan 8.190 nan 0.000 0.451 225 A N -0.146 122.582 122.820 -0.153 0.000 1.902 225 A HA -0.156 6.436 4.320 3.788 0.000 0.217 225 A C 2.399 180.042 177.584 0.098 0.000 1.181 225 A CA 2.082 54.099 52.037 -0.035 0.000 0.623 225 A CB -0.673 18.328 19.000 0.001 0.000 0.818 225 A HN 0.338 nan 8.150 nan 0.000 0.443 226 V N 0.629 120.563 119.914 0.033 0.000 2.343 226 V HA -0.235 6.157 4.120 3.788 0.000 0.247 226 V C 2.456 178.571 176.094 0.035 0.000 1.051 226 V CA 2.303 64.634 62.300 0.052 0.000 1.036 226 V CB -0.732 31.106 31.823 0.025 0.000 0.654 226 V HN 0.663 nan 8.190 nan 0.000 0.451 227 D N 0.169 120.564 120.400 -0.008 0.000 2.104 227 D HA -0.191 6.722 4.640 3.788 0.000 0.194 227 D C 2.070 178.351 176.300 -0.031 0.000 0.994 227 D CA 1.688 55.674 54.000 -0.022 0.000 0.830 227 D CB -0.176 40.598 40.800 -0.043 0.000 0.959 227 D HN 0.315 nan 8.370 nan 0.000 0.452 228 L N 0.497 121.681 121.223 -0.066 0.000 2.017 228 L HA -0.118 6.494 4.340 3.788 0.000 0.208 228 L C 2.492 179.328 176.870 -0.055 0.000 1.073 228 L CA 2.309 57.099 54.840 -0.085 0.000 0.745 228 L CB -1.297 40.664 42.059 -0.164 0.000 0.894 228 L HN 0.009 nan 8.230 nan 0.000 0.432 229 S N -0.692 115.030 115.700 0.038 0.000 2.374 229 S HA -0.243 6.499 4.470 3.788 0.000 0.227 229 S C 2.190 176.804 174.600 0.024 0.000 1.037 229 S CA 1.648 59.884 58.200 0.059 0.000 1.024 229 S CB -0.262 63.076 63.200 0.231 0.000 0.861 229 S HN 0.574 nan 8.310 nan 0.000 0.456 230 R N 0.045 120.560 120.500 0.025 0.000 2.090 230 R HA 0.132 6.744 4.340 3.788 0.000 0.228 230 R C 2.692 178.990 176.300 -0.003 0.000 1.110 230 R CA 1.134 57.243 56.100 0.016 0.000 0.973 230 R CB -0.228 30.083 30.300 0.018 0.000 0.869 230 R HN 0.362 nan 8.270 nan 0.000 0.440 231 R N 0.913 121.403 120.500 -0.016 0.000 2.152 231 R HA -0.057 6.556 4.340 3.788 0.000 0.232 231 R C 1.966 178.245 176.300 -0.034 0.000 1.117 231 R CA 1.187 57.272 56.100 -0.024 0.000 0.981 231 R CB -0.151 30.133 30.300 -0.028 0.000 0.870 231 R HN 0.376 nan 8.270 nan 0.000 0.451 232 I N -3.700 116.841 120.570 -0.049 0.000 3.904 232 I HA 0.333 6.775 4.170 3.788 0.000 0.333 232 I C 1.554 177.644 176.117 -0.044 0.000 1.361 232 I CA -0.013 61.249 61.300 -0.063 0.000 1.116 232 I CB 0.370 38.304 38.000 -0.109 0.000 1.028 232 I HN -0.141 nan 8.210 nan 0.000 0.398 233 A N 1.540 124.347 122.820 -0.022 0.000 2.032 233 A HA -0.191 6.401 4.320 3.788 0.000 0.221 233 A C 1.607 179.186 177.584 -0.008 0.000 1.165 233 A CA 1.917 53.951 52.037 -0.005 0.000 0.645 233 A CB -0.447 18.557 19.000 0.007 0.000 0.807 233 A HN 0.547 nan 8.150 nan 0.000 0.453 234 D N -0.926 119.465 120.400 -0.016 0.000 2.363 234 D HA 0.194 7.107 4.640 3.788 0.000 0.214 234 D C 0.977 177.263 176.300 -0.023 0.000 1.093 234 D CA 0.124 54.115 54.000 -0.015 0.000 0.837 234 D CB 0.293 41.085 40.800 -0.013 0.000 0.948 234 D HN 0.450 nan 8.370 nan 0.000 0.507 235 L N 0.291 121.493 121.223 -0.035 0.000 2.628 235 L HA 0.104 6.717 4.340 3.788 0.000 0.229 235 L C 0.238 177.083 176.870 -0.042 0.000 1.137 235 L CA -0.260 54.553 54.840 -0.046 0.000 0.909 235 L CB -0.458 41.557 42.059 -0.072 0.000 1.137 235 L HN -0.107 nan 8.230 nan 0.000 0.470 236 N N 1.828 120.511 118.700 -0.029 0.000 2.667 236 N HA -0.206 6.807 4.740 3.788 0.000 0.263 236 N C -0.555 174.930 175.510 -0.041 0.000 1.038 236 N CA 0.232 53.269 53.050 -0.023 0.000 0.749 236 N CB -0.614 37.864 38.487 -0.016 0.000 0.892 236 N HN 0.073 nan 8.380 nan 0.000 0.546 237 I N 1.255 121.798 120.570 -0.045 0.000 2.416 237 I HA 0.123 6.566 4.170 3.788 0.000 0.288 237 I C 1.854 177.948 176.117 -0.037 0.000 1.051 237 I CA -0.120 61.139 61.300 -0.068 0.000 1.375 237 I CB 1.263 39.215 38.000 -0.080 0.000 1.407 237 I HN 0.397 nan 8.210 nan 0.000 0.516 238 R N 6.819 127.255 120.500 -0.105 0.000 2.073 238 R HA -0.118 6.495 4.340 3.788 0.000 0.234 238 R C -0.515 175.861 176.300 0.127 0.000 1.134 238 R CA 1.645 57.693 56.100 -0.088 0.000 0.952 238 R CB 0.095 30.193 30.300 -0.336 0.000 0.850 238 R HN 0.748 nan 8.270 nan 0.000 0.433 239 W N -3.395 117.926 121.300 0.036 0.000 2.989 239 W HA 0.357 7.271 4.660 3.756 0.000 0.344 239 W C -1.886 174.726 176.519 0.156 0.000 1.233 239 W CA -2.063 55.334 57.345 0.086 0.000 1.187 239 W CB 0.058 29.561 29.460 0.070 0.000 1.443 239 W HN -0.148 nan 8.180 nan 0.000 0.573 240 F N 2.958 123.157 119.950 0.414 0.000 2.382 240 F HA 0.380 7.176 4.527 3.782 0.000 0.361 240 F C 0.101 176.052 175.800 0.251 0.000 1.109 240 F CA -0.869 57.298 58.000 0.279 0.000 1.031 240 F CB 0.929 40.026 39.000 0.162 0.000 1.234 240 F HN 0.583 nan 8.300 nan 0.000 0.445 241 E N 5.584 126.157 120.200 0.623 0.000 2.259 241 E HA 0.075 6.697 4.350 3.788 0.000 0.281 241 E C -0.310 176.369 176.600 0.131 0.000 1.027 241 E CA -0.224 56.346 56.400 0.284 0.000 0.838 241 E CB 0.689 30.603 29.700 0.357 0.000 1.066 241 E HN 0.647 nan 8.360 nan 0.000 0.401 242 E N 3.633 123.820 120.200 -0.022 0.000 2.202 242 E HA -0.189 6.434 4.350 3.788 0.000 0.169 242 E C -1.841 174.697 176.600 -0.103 0.000 1.536 242 E CA 0.041 56.399 56.400 -0.069 0.000 0.664 242 E CB -0.378 29.309 29.700 -0.022 0.000 1.064 242 E HN 0.556 nan 8.360 nan 0.000 0.327 243 P HA -0.104 nan 4.420 nan 0.000 0.221 243 P C 0.800 178.040 177.300 -0.100 0.000 1.150 243 P CA 1.258 64.118 63.100 -0.399 0.000 0.800 243 P CB 0.125 31.163 31.700 -1.103 0.000 0.787 244 V N -3.865 115.977 119.914 -0.119 0.000 3.103 244 V HA 0.479 6.871 4.120 3.788 0.000 0.318 244 V C 0.029 176.076 176.094 -0.079 0.000 1.114 244 V CA -1.538 60.719 62.300 -0.071 0.000 1.020 244 V CB 1.452 33.203 31.823 -0.121 0.000 1.085 244 V HN -0.150 nan 8.190 nan 0.000 0.446 245 E N 2.402 122.545 120.200 -0.095 0.000 2.467 245 E HA -0.072 6.551 4.350 3.788 0.000 0.264 245 E C 0.894 177.358 176.600 -0.226 0.000 1.020 245 E CA 0.702 57.038 56.400 -0.105 0.000 0.945 245 E CB 0.467 30.089 29.700 -0.129 0.000 0.942 245 E HN 0.927 nan 8.360 nan 0.000 0.449 246 W N 4.326 125.544 121.300 -0.137 0.000 2.335 246 W HA -0.304 6.628 4.660 3.786 0.000 0.311 246 W C 1.655 178.089 176.519 -0.143 0.000 1.213 246 W CA 1.856 59.132 57.345 -0.115 0.000 1.274 246 W CB -1.216 28.230 29.460 -0.024 0.000 1.148 246 W HN 0.839 nan 8.180 nan 0.000 0.498 247 H N 1.117 119.573 119.070 -1.024 0.000 2.289 247 H HA -0.203 6.626 4.556 3.789 0.000 0.294 247 H C 1.298 176.415 175.328 -0.351 0.000 1.095 247 H CA 2.084 57.588 56.048 -0.907 0.000 1.256 247 H CB -1.244 27.850 29.762 -1.114 0.000 1.359 247 H HN 0.226 nan 8.280 nan 0.000 0.487 248 N N 0.510 118.883 118.700 -0.545 0.000 2.401 248 N HA -0.008 7.004 4.740 3.788 0.000 0.264 248 N C 0.602 175.966 175.510 -0.244 0.000 1.238 248 N CA 0.286 53.190 53.050 -0.243 0.000 0.889 248 N CB 0.036 38.449 38.487 -0.124 0.000 1.196 248 N HN 0.506 nan 8.380 nan 0.000 0.511 249 D N 0.412 120.670 120.400 -0.238 0.000 2.133 249 D HA -0.275 6.638 4.640 3.788 0.000 0.195 249 D C 1.133 177.343 176.300 -0.150 0.000 0.997 249 D CA 1.491 55.383 54.000 -0.180 0.000 0.840 249 D CB 0.020 40.749 40.800 -0.119 0.000 0.947 249 D HN 0.312 nan 8.370 nan 0.000 0.452 250 K N 0.397 120.722 120.400 -0.125 0.000 1.991 250 K HA -0.117 6.476 4.320 3.788 0.000 0.212 250 K C 2.665 179.188 176.600 -0.128 0.000 1.049 250 K CA 1.430 57.642 56.287 -0.124 0.000 0.932 250 K CB -0.210 32.229 32.500 -0.101 0.000 0.717 250 K HN 0.164 nan 8.250 nan 0.000 0.441 251 R N 0.954 121.390 120.500 -0.106 0.000 2.075 251 R HA 0.009 6.622 4.340 3.788 0.000 0.232 251 R C 1.490 177.728 176.300 -0.105 0.000 1.126 251 R CA 0.447 56.494 56.100 -0.089 0.000 0.963 251 R CB -0.196 30.069 30.300 -0.059 0.000 0.858 251 R HN 0.055 nan 8.270 nan 0.000 0.435 255 D N 1.301 121.585 120.400 -0.194 0.000 2.183 255 D HA -0.008 6.905 4.640 3.788 0.000 0.203 255 D C 1.838 178.094 176.300 -0.073 0.000 0.969 255 D CA 1.254 55.209 54.000 -0.076 0.000 0.842 255 D CB 0.199 40.982 40.800 -0.028 0.000 0.957 255 D HN 0.075 nan 8.370 nan 0.000 0.484 256 V N 0.861 120.703 119.914 -0.120 0.000 2.358 256 V HA -0.197 6.195 4.120 3.788 0.000 0.246 256 V C 2.554 178.609 176.094 -0.065 0.000 1.047 256 V CA 1.402 63.650 62.300 -0.087 0.000 1.035 256 V CB -0.354 31.369 31.823 -0.167 0.000 0.658 256 V HN 0.127 nan 8.190 nan 0.000 0.452 257 R N -1.008 119.388 120.500 -0.174 0.000 2.081 257 R HA -0.190 6.423 4.340 3.788 0.000 0.235 257 R C 2.301 178.574 176.300 -0.044 0.000 1.131 257 R CA 2.055 58.048 56.100 -0.179 0.000 0.960 257 R CB -0.229 29.826 30.300 -0.407 0.000 0.856 257 R HN 0.525 nan 8.270 nan 0.000 0.436 258 Y N 0.088 120.390 120.300 0.005 0.000 2.397 258 Y HA 0.070 6.894 4.550 3.790 0.000 0.292 258 Y C 2.145 178.053 175.900 0.013 0.000 1.115 258 Y CA 0.558 58.663 58.100 0.008 0.000 1.208 258 Y CB -0.259 38.200 38.460 -0.001 0.000 1.046 258 Y HN 0.140 nan 8.280 nan 0.000 0.552 259 Q N -0.376 119.516 119.800 0.153 0.000 2.269 259 Q HA 0.122 6.734 4.340 3.788 0.000 0.201 259 Q C 1.565 177.613 176.000 0.080 0.000 0.946 259 Q CA 0.579 56.440 55.803 0.097 0.000 0.877 259 Q CB 0.006 28.783 28.738 0.065 0.000 0.963 259 Q HN 0.396 nan 8.270 nan 0.000 0.472 260 G N -0.150 108.701 108.800 0.086 0.000 2.504 260 G HA2 0.186 6.418 3.960 3.788 0.000 0.257 260 G HA3 0.186 6.418 3.960 3.788 0.000 0.257 260 G C 0.218 175.176 174.900 0.097 0.000 1.451 260 G CA -0.298 44.860 45.100 0.096 0.000 1.059 260 G HN 0.142 nan 8.290 nan 0.000 0.550 261 S N -1.330 114.431 115.700 0.101 0.000 2.900 261 S HA 0.359 7.102 4.470 3.788 0.000 0.253 261 S C -0.419 174.237 174.600 0.095 0.000 1.029 261 S CA -0.210 58.041 58.200 0.084 0.000 1.096 261 S CB 0.863 64.097 63.200 0.055 0.000 1.067 261 S HN 0.337 nan 8.310 nan 0.000 0.610 262 V N 3.988 123.984 119.914 0.136 0.000 2.656 262 V HA 0.488 6.880 4.120 3.788 0.000 0.307 262 V C -2.476 173.732 176.094 0.190 0.000 1.051 262 V CA -2.255 60.140 62.300 0.159 0.000 0.893 262 V CB 2.018 33.945 31.823 0.173 0.000 0.999 262 V HN 0.069 nan 8.190 nan 0.000 0.426 263 P HA 0.121 nan 4.420 nan 0.000 0.267 263 P C -0.780 176.633 177.300 0.188 0.000 1.200 263 P CA 0.175 63.372 63.100 0.162 0.000 0.772 263 P CB 0.904 32.715 31.700 0.185 0.000 0.855 264 V N 2.877 122.826 119.914 0.059 0.000 2.513 264 V HA 0.337 6.730 4.120 3.788 0.000 0.299 264 V C 0.386 176.395 176.094 -0.143 0.000 1.035 264 V CA -0.379 61.916 62.300 -0.008 0.000 0.889 264 V CB 1.861 33.619 31.823 -0.108 0.000 0.988 264 V HN 0.815 nan 8.190 nan 0.000 0.440 265 C N 4.670 123.845 119.300 -0.208 0.000 2.498 265 C HA 0.996 7.729 4.460 3.788 0.000 0.316 265 C C 0.051 174.883 174.990 -0.263 0.000 1.209 265 C CA 0.328 59.092 59.018 -0.423 0.000 1.518 265 C CB 0.260 27.372 27.740 -1.047 0.000 2.147 265 C HN 1.282 nan 8.230 nan 0.000 0.483 266 A N 3.108 125.783 122.820 -0.242 0.000 2.540 266 A HA 0.891 7.484 4.320 3.788 0.000 0.291 266 A C 0.267 177.779 177.584 -0.119 0.000 1.083 266 A CA 0.219 52.166 52.037 -0.150 0.000 0.650 266 A CB 0.376 19.294 19.000 -0.136 0.000 1.292 266 A HN 2.430 nan 8.150 nan 0.000 0.435 267 G N -1.057 107.714 108.800 -0.048 0.000 2.901 267 G HA2 -0.146 6.086 3.960 3.788 0.000 0.194 267 G HA3 -0.146 6.086 3.960 3.788 0.000 0.194 267 G C 1.007 176.009 174.900 0.169 0.000 1.020 267 G CA 1.106 46.223 45.100 0.029 0.000 0.787 267 G HN 1.574 nan 8.290 nan 0.000 0.477 268 Q N 0.350 120.222 119.800 0.119 0.000 2.291 268 Q HA 0.032 6.645 4.340 3.788 0.000 0.206 268 Q C 1.649 177.847 176.000 0.330 0.000 0.976 268 Q CA 2.108 58.027 55.803 0.195 0.000 0.875 268 Q CB -0.472 28.268 28.738 0.004 0.000 0.927 268 Q HN 0.359 nan 8.270 nan 0.000 0.450 269 T N 0.635 115.282 114.554 0.155 0.000 3.107 269 T HA 0.096 6.719 4.350 3.788 0.000 0.249 269 T C -0.127 174.458 174.700 -0.192 0.000 1.096 269 T CA -0.084 62.057 62.100 0.069 0.000 1.012 269 T CB 0.184 69.059 68.868 0.011 0.000 0.977 269 T HN 0.252 nan 8.240 nan 0.000 0.527 270 E N 0.721 120.882 120.200 -0.064 0.000 2.349 270 E HA 0.254 6.877 4.350 3.788 0.000 0.265 270 E C 0.084 176.651 176.600 -0.056 0.000 1.064 270 E CA -0.370 55.961 56.400 -0.115 0.000 0.886 270 E CB 0.670 30.393 29.700 0.038 0.000 1.036 270 E HN 0.157 nan 8.360 nan 0.000 0.413 271 F N -0.028 119.961 119.950 0.065 0.000 2.473 271 F HA -0.010 6.788 4.527 3.785 0.000 0.294 271 F C 1.398 177.347 175.800 0.249 0.000 1.103 271 F CA 0.111 58.132 58.000 0.036 0.000 1.442 271 F CB 0.136 39.125 39.000 -0.017 0.000 1.097 271 F HN 0.270 nan 8.300 nan 0.000 0.547 272 S N -1.710 114.257 115.700 0.444 0.000 2.671 272 S HA 0.716 7.459 4.470 3.788 0.000 0.277 272 S C 0.709 175.279 174.600 -0.050 0.000 1.165 272 S CA -0.364 58.054 58.200 0.365 0.000 0.822 272 S CB 1.217 64.606 63.200 0.314 0.000 1.150 272 S HN -0.001 nan 8.310 nan 0.000 0.479 273 A N 1.323 124.051 122.820 -0.153 0.000 1.933 273 A HA 0.050 6.643 4.320 3.788 0.000 0.218 273 A C 2.138 179.584 177.584 -0.230 0.000 1.175 273 A CA 2.104 53.906 52.037 -0.392 0.000 0.628 273 A CB -1.545 17.308 19.000 -0.244 0.000 0.814 273 A HN 0.864 nan 8.150 nan 0.000 0.444 274 S N -0.377 115.276 115.700 -0.077 0.000 2.383 274 S HA -0.087 6.656 4.470 3.788 0.000 0.229 274 S C 2.024 176.587 174.600 -0.062 0.000 1.030 274 S CA 1.170 59.348 58.200 -0.038 0.000 1.002 274 S CB -0.569 62.652 63.200 0.035 0.000 0.829 274 S HN 0.779 nan 8.310 nan 0.000 0.467 275 G N 0.352 109.118 108.800 -0.057 0.000 2.402 275 G HA2 -0.188 6.044 3.960 3.788 0.000 0.216 275 G HA3 -0.188 6.044 3.960 3.788 0.000 0.216 275 G C 1.551 176.361 174.900 -0.149 0.000 1.162 275 G CA 1.055 46.115 45.100 -0.066 0.000 0.777 275 G HN 0.579 nan 8.290 nan 0.000 0.539 276 C N 0.237 119.386 119.300 -0.252 0.000 2.435 276 C HA 0.082 6.815 4.460 3.788 0.000 0.279 276 C C 2.807 177.622 174.990 -0.292 0.000 1.321 276 C CA 0.656 59.486 59.018 -0.314 0.000 1.752 276 C CB -0.659 26.775 27.740 -0.511 0.000 1.959 276 C HN 0.437 nan 8.230 nan 0.000 0.500 277 R N 1.569 121.923 120.500 -0.243 0.000 2.081 277 R HA -0.129 6.484 4.340 3.788 0.000 0.235 277 R C 1.456 177.624 176.300 -0.220 0.000 1.131 277 R CA 1.952 57.931 56.100 -0.202 0.000 0.960 277 R CB -0.849 29.402 30.300 -0.081 0.000 0.856 277 R HN 0.446 nan 8.270 nan 0.000 0.436 278 D N 0.928 121.234 120.400 -0.155 0.000 2.117 278 D HA -0.079 6.833 4.640 3.788 0.000 0.197 278 D C 1.110 177.305 176.300 -0.175 0.000 0.987 278 D CA 0.610 54.534 54.000 -0.127 0.000 0.829 278 D CB -0.190 40.561 40.800 -0.081 0.000 0.961 278 D HN 0.165 nan 8.370 nan 0.000 0.460 282 T N -0.143 114.344 114.554 -0.112 0.000 3.035 282 T HA 0.249 6.871 4.350 3.788 0.000 0.268 282 T C 1.414 176.085 174.700 -0.048 0.000 1.109 282 T CA 1.184 63.244 62.100 -0.067 0.000 1.119 282 T CB -0.107 68.706 68.868 -0.092 0.000 0.900 282 T HN 0.576 nan 8.240 nan 0.000 0.503 283 G N 0.781 109.532 108.800 -0.081 0.000 2.136 283 G HA2 -0.200 6.033 3.960 3.788 0.000 0.242 283 G HA3 -0.200 6.033 3.960 3.788 0.000 0.242 283 G C 0.899 175.688 174.900 -0.186 0.000 0.989 283 G CA 0.287 45.366 45.100 -0.036 0.000 0.682 283 G HN 0.685 nan 8.290 nan 0.000 0.522 284 A N -0.572 122.124 122.820 -0.208 0.000 2.119 284 A HA 0.574 7.167 4.320 3.788 0.000 0.217 284 A C 1.295 178.736 177.584 -0.239 0.000 1.153 284 A CA 1.488 53.377 52.037 -0.247 0.000 0.692 284 A CB -0.256 18.622 19.000 -0.204 0.000 0.799 284 A HN 1.681 nan 8.150 nan 0.000 0.458 285 I N -6.493 113.951 120.570 -0.210 0.000 2.969 285 I HA 0.496 6.938 4.170 3.788 0.000 0.307 285 I C -0.762 175.271 176.117 -0.140 0.000 1.149 285 I CA -0.831 60.356 61.300 -0.189 0.000 1.008 285 I CB 1.766 39.638 38.000 -0.214 0.000 1.232 285 I HN -0.167 nan 8.210 nan 0.000 0.435 286 D N 2.102 122.428 120.400 -0.123 0.000 2.379 286 D HA 0.207 7.119 4.640 3.788 0.000 0.218 286 D C 0.173 176.405 176.300 -0.113 0.000 1.006 286 D CA 1.113 55.072 54.000 -0.069 0.000 0.893 286 D CB 1.630 42.425 40.800 -0.010 0.000 1.019 286 D HN 0.297 nan 8.370 nan 0.000 0.503 287 V N 0.847 120.626 119.914 -0.225 0.000 2.789 287 V HA 0.267 6.659 4.120 3.788 0.000 0.311 287 V C -0.592 175.293 176.094 -0.348 0.000 1.073 287 V CA -0.991 61.115 62.300 -0.324 0.000 0.921 287 V CB 2.761 34.220 31.823 -0.607 0.000 1.009 287 V HN 0.123 nan 8.190 nan 0.000 0.426 288 C N 4.861 123.991 119.300 -0.283 0.000 2.298 288 C HA 0.580 7.312 4.460 3.788 0.000 0.323 288 C C 0.598 175.486 174.990 -0.170 0.000 1.284 288 C CA -0.576 58.299 59.018 -0.238 0.000 1.577 288 C CB 0.207 27.799 27.740 -0.248 0.000 2.249 288 C HN 0.989 nan 8.230 nan 0.000 0.497 289 N N 4.324 122.958 118.700 -0.109 0.000 2.538 289 N HA 0.090 7.102 4.740 3.788 0.000 0.291 289 N C -0.480 175.098 175.510 0.114 0.000 1.323 289 N CA -0.599 52.460 53.050 0.014 0.000 0.934 289 N CB -0.310 38.163 38.487 -0.022 0.000 1.255 289 N HN 0.583 nan 8.380 nan 0.000 0.509 290 F N 2.074 121.990 119.950 -0.057 0.000 2.604 290 F HA 0.010 6.824 4.527 3.813 0.000 0.393 290 F C 0.453 176.255 175.800 0.004 0.000 1.043 290 F CA -0.124 57.871 58.000 -0.008 0.000 1.227 290 F CB 0.435 39.355 39.000 -0.133 0.000 1.016 290 F HN 0.131 nan 8.300 nan 0.000 0.556 291 D N 4.257 124.501 120.400 -0.259 0.000 2.411 291 D HA 0.075 6.988 4.640 3.788 0.000 0.225 291 D C 1.148 177.289 176.300 -0.265 0.000 1.156 291 D CA 0.353 54.127 54.000 -0.377 0.000 0.874 291 D CB 0.932 41.727 40.800 -0.007 0.000 1.034 291 D HN 0.591 nan 8.370 nan 0.000 0.502 292 S N 2.139 117.754 115.700 -0.141 0.000 2.402 292 S HA -0.262 6.480 4.470 3.788 0.000 0.233 292 S C 1.933 176.607 174.600 0.123 0.000 1.030 292 S CA 1.475 59.700 58.200 0.042 0.000 1.003 292 S CB -0.490 62.779 63.200 0.116 0.000 0.813 292 S HN 0.439 nan 8.310 nan 0.000 0.477 293 S N 0.749 116.549 115.700 0.166 0.000 2.442 293 S HA -0.082 6.661 4.470 3.788 0.000 0.236 293 S C 1.313 176.080 174.600 0.279 0.000 1.007 293 S CA 0.822 59.125 58.200 0.172 0.000 0.965 293 S CB -0.806 62.458 63.200 0.108 0.000 0.773 293 S HN 1.008 nan 8.310 nan 0.000 0.504 294 W N 0.720 122.036 121.300 0.028 0.000 2.407 294 W HA 0.691 7.637 4.660 3.811 0.000 0.370 294 W C -0.570 175.984 176.519 0.059 0.000 0.928 294 W CA -0.858 56.523 57.345 0.059 0.000 2.005 294 W CB -0.978 28.536 29.460 0.090 0.000 1.171 294 W HN 0.191 nan 8.180 nan 0.000 0.572 295 S N 0.427 116.232 115.700 0.175 0.000 2.941 295 S HA 0.441 7.184 4.470 3.788 0.000 0.251 295 S C 1.223 175.984 174.600 0.269 0.000 1.029 295 S CA 0.196 58.439 58.200 0.072 0.000 1.062 295 S CB 0.378 63.348 63.200 -0.383 0.000 0.977 295 S HN 0.643 nan 8.310 nan 0.000 0.552 296 G N 1.088 110.073 108.800 0.308 0.000 2.179 296 G HA2 0.176 6.409 3.960 3.788 0.000 0.220 296 G HA3 0.176 6.409 3.960 3.788 0.000 0.220 296 G C 0.625 175.863 174.900 0.564 0.000 0.990 296 G CA -0.101 45.301 45.100 0.503 0.000 0.646 296 G HN 1.507 nan 8.290 nan 0.000 0.517 297 G N -0.833 108.182 108.800 0.358 0.000 2.728 297 G HA2 0.165 6.397 3.960 3.788 0.000 0.294 297 G HA3 0.165 6.397 3.960 3.788 0.000 0.294 297 G C -0.979 174.058 174.900 0.228 0.000 1.342 297 G CA 0.206 45.491 45.100 0.308 0.000 0.866 297 G HN 0.552 nan 8.290 nan 0.000 0.534 298 P HA -0.092 nan 4.420 nan 0.000 0.217 298 P C 2.121 179.332 177.300 -0.149 0.000 1.151 298 P CA 2.633 65.598 63.100 -0.225 0.000 0.849 298 P CB -0.085 31.292 31.700 -0.538 0.000 0.787 299 T N -0.924 113.673 114.554 0.072 0.000 2.720 299 T HA -0.174 6.448 4.350 3.788 0.000 0.268 299 T C 1.837 176.388 174.700 -0.249 0.000 1.037 299 T CA 1.766 63.818 62.100 -0.080 0.000 1.144 299 T CB -0.875 67.797 68.868 -0.327 0.000 0.864 299 T HN 0.075 nan 8.240 nan 0.000 0.444 300 A N 0.036 122.781 122.820 -0.125 0.000 1.872 300 A HA -0.048 6.545 4.320 3.788 0.000 0.214 300 A C 2.055 179.798 177.584 0.265 0.000 1.187 300 A CA 1.276 53.348 52.037 0.059 0.000 0.614 300 A CB -1.150 18.103 19.000 0.422 0.000 0.826 300 A HN 0.685 nan 8.150 nan 0.000 0.442 301 W N 0.727 122.129 121.300 0.169 0.000 2.338 301 W HA -0.172 6.765 4.660 3.796 0.000 0.304 301 W C 1.723 178.226 176.519 -0.026 0.000 1.212 301 W CA 1.961 59.430 57.345 0.207 0.000 1.264 301 W CB -0.182 29.305 29.460 0.045 0.000 1.142 301 W HN 0.261 nan 8.180 nan 0.000 0.512 302 L N 0.127 121.435 121.223 0.142 0.000 2.201 302 L HA -0.158 6.454 4.340 3.788 0.000 0.212 302 L C 2.554 179.346 176.870 -0.130 0.000 1.105 302 L CA 1.214 56.035 54.840 -0.031 0.000 0.775 302 L CB -0.727 41.234 42.059 -0.162 0.000 0.913 302 L HN -0.032 nan 8.230 nan 0.000 0.440 303 R N -0.788 119.627 120.500 -0.140 0.000 2.073 303 R HA -0.087 6.525 4.340 3.788 0.000 0.229 303 R C 2.313 178.484 176.300 -0.215 0.000 1.120 303 R CA 1.699 57.704 56.100 -0.159 0.000 0.967 303 R CB -0.559 29.642 30.300 -0.166 0.000 0.862 303 R HN 0.246 nan 8.270 nan 0.000 0.436 304 T N 1.106 115.470 114.554 -0.317 0.000 2.720 304 T HA -0.170 6.452 4.350 3.788 0.000 0.268 304 T C 1.940 176.389 174.700 -0.418 0.000 1.037 304 T CA 1.476 63.299 62.100 -0.462 0.000 1.144 304 T CB -0.273 68.136 68.868 -0.765 0.000 0.864 304 T HN 0.383 nan 8.240 nan 0.000 0.444 305 A N 1.554 124.069 122.820 -0.507 0.000 1.883 305 A HA 0.035 6.628 4.320 3.788 0.000 0.217 305 A C 2.667 180.235 177.584 -0.027 0.000 1.186 305 A CA 2.083 53.905 52.037 -0.358 0.000 0.624 305 A CB -1.228 17.527 19.000 -0.408 0.000 0.822 305 A HN 0.525 nan 8.150 nan 0.000 0.444 306 A N -0.121 122.647 122.820 -0.087 0.000 1.908 306 A HA -0.119 6.474 4.320 3.788 0.000 0.218 306 A C 2.131 179.667 177.584 -0.079 0.000 1.181 306 A CA 1.620 53.613 52.037 -0.072 0.000 0.627 306 A CB -0.669 18.288 19.000 -0.073 0.000 0.818 306 A HN 0.525 nan 8.150 nan 0.000 0.445 307 I N -0.211 120.310 120.570 -0.081 0.000 2.226 307 I HA -0.296 6.146 4.170 3.788 0.000 0.245 307 I C 2.969 179.117 176.117 0.051 0.000 1.100 307 I CA 1.014 62.301 61.300 -0.022 0.000 1.374 307 I CB -0.404 37.573 38.000 -0.039 0.000 1.057 307 I HN 0.365 nan 8.210 nan 0.000 0.413 308 A N 1.073 123.892 122.820 -0.002 0.000 1.908 308 A HA -0.279 6.314 4.320 3.788 0.000 0.218 308 A C 2.477 180.069 177.584 0.013 0.000 1.181 308 A CA 2.698 54.762 52.037 0.045 0.000 0.627 308 A CB -1.347 17.688 19.000 0.059 0.000 0.818 308 A HN 0.552 nan 8.150 nan 0.000 0.445 309 T N -1.480 112.979 114.554 -0.158 0.000 2.803 309 T HA -0.186 6.437 4.350 3.788 0.000 0.269 309 T C 1.962 176.565 174.700 -0.160 0.000 1.052 309 T CA 2.147 64.063 62.100 -0.306 0.000 1.136 309 T CB -0.873 67.754 68.868 -0.401 0.000 0.864 309 T HN 0.792 nan 8.240 nan 0.000 0.467 310 S N -0.236 115.388 115.700 -0.128 0.000 2.481 310 S HA 0.029 6.772 4.470 3.788 0.000 0.231 310 S C 1.372 175.831 174.600 -0.235 0.000 0.996 310 S CA 0.014 58.101 58.200 -0.189 0.000 0.942 310 S CB -0.718 62.337 63.200 -0.242 0.000 0.768 310 S HN 0.640 nan 8.310 nan 0.000 0.520 311 Y N 1.402 121.649 120.300 -0.088 0.000 2.507 311 Y HA 0.289 7.113 4.550 3.789 0.000 0.254 311 Y C 0.124 175.989 175.900 -0.058 0.000 1.171 311 Y CA -0.566 57.493 58.100 -0.068 0.000 1.238 311 Y CB 0.194 38.611 38.460 -0.071 0.000 1.148 311 Y HN 0.116 nan 8.280 nan 0.000 0.525 312 D N -0.006 120.425 120.400 0.051 0.000 2.772 312 D HA -0.153 6.760 4.640 3.788 0.000 0.233 312 D C -0.714 175.614 176.300 0.046 0.000 1.143 312 D CA 0.525 54.538 54.000 0.021 0.000 0.700 312 D CB -1.262 39.549 40.800 0.019 0.000 1.076 312 D HN 0.007 nan 8.370 nan 0.000 0.430 313 V N 0.491 120.442 119.914 0.062 0.000 2.532 313 V HA 0.221 6.613 4.120 3.788 0.000 0.295 313 V C 0.971 177.108 176.094 0.073 0.000 1.041 313 V CA -0.615 61.703 62.300 0.030 0.000 0.926 313 V CB 2.105 33.912 31.823 -0.027 0.000 0.992 313 V HN 0.015 nan 8.190 nan 0.000 0.457 317 H N -0.183 119.009 119.070 0.204 0.000 3.155 317 H HA 0.232 4.703 4.556 -0.140 0.000 0.328 317 H C -1.429 173.970 175.328 0.118 0.000 1.059 317 H CA -0.454 55.711 56.048 0.196 0.000 1.378 317 H CB 1.102 30.886 29.762 0.036 0.000 1.998 317 H HN 0.744 nan 8.280 nan 0.000 0.480 318 H N 5.548 124.688 119.070 0.117 0.000 3.026 318 H HA 0.058 6.897 4.556 3.806 0.000 0.289 318 H C 0.522 175.935 175.328 0.142 0.000 1.022 318 H CA 1.033 57.132 56.048 0.086 0.000 1.477 318 H CB 0.654 30.405 29.762 -0.018 0.000 1.510 318 H HN 0.913 nan 8.280 nan 0.000 0.535 319 E N 3.621 123.640 120.200 -0.301 0.000 3.606 319 E HA -0.369 6.254 4.350 3.788 0.000 0.354 319 E C -0.299 176.079 176.600 -0.369 0.000 1.569 319 E CA 1.117 57.235 56.400 -0.470 0.000 1.986 319 E CB -0.726 28.582 29.700 -0.653 0.000 1.813 319 E HN 0.797 nan 8.360 nan 0.000 0.435 320 E N -0.351 119.641 120.200 -0.347 0.000 2.297 320 E HA -0.174 6.449 4.350 3.788 0.000 0.228 320 E C -1.378 174.933 176.600 -0.482 0.000 1.213 320 E CA 1.123 57.333 56.400 -0.317 0.000 0.712 320 E CB -1.289 28.274 29.700 -0.228 0.000 1.202 320 E HN 0.523 nan 8.360 nan 0.000 0.376 321 P HA -0.264 nan 4.420 nan 0.000 0.217 321 P C 1.578 178.515 177.300 -0.605 0.000 1.148 321 P CA 1.621 64.206 63.100 -0.859 0.000 0.828 321 P CB 0.047 30.759 31.700 -1.646 0.000 0.783 322 Q N -0.028 119.547 119.800 -0.375 0.000 2.291 322 Q HA -0.077 6.536 4.340 3.788 0.000 0.206 322 Q C 1.849 178.024 176.000 0.291 0.000 0.976 322 Q CA 1.379 57.206 55.803 0.040 0.000 0.875 322 Q CB -1.259 27.310 28.738 -0.282 0.000 0.927 322 Q HN 0.272 nan 8.270 nan 0.000 0.450 323 V N 0.615 120.511 119.914 -0.029 0.000 3.371 323 V HA -0.028 6.364 4.120 3.788 0.000 0.246 323 V C 2.270 178.255 176.094 -0.182 0.000 1.303 323 V CA 1.302 63.602 62.300 -0.000 0.000 1.156 323 V CB 0.380 32.151 31.823 -0.086 0.000 0.929 323 V HN 0.521 nan 8.190 nan 0.000 0.459 324 S N 0.990 116.393 115.700 -0.495 0.000 2.382 324 S HA -0.236 6.507 4.470 3.788 0.000 0.228 324 S C 2.101 176.507 174.600 -0.323 0.000 1.027 324 S CA 2.256 60.056 58.200 -0.668 0.000 0.991 324 S CB -1.135 61.561 63.200 -0.840 0.000 0.823 324 S HN 0.841 nan 8.310 nan 0.000 0.469 325 T N -0.034 114.402 114.554 -0.196 0.000 2.684 325 T HA -0.210 6.412 4.350 3.788 0.000 0.267 325 T C 1.819 176.477 174.700 -0.071 0.000 1.036 325 T CA 1.576 63.600 62.100 -0.127 0.000 1.148 325 T CB -1.094 67.730 68.868 -0.074 0.000 0.863 325 T HN 0.585 nan 8.240 nan 0.000 0.436 326 H N 1.198 120.312 119.070 0.075 0.000 2.357 326 H HA 0.164 6.986 4.556 3.778 0.000 0.301 326 H C 2.477 177.982 175.328 0.294 0.000 1.082 326 H CA 1.401 57.582 56.048 0.223 0.000 1.342 326 H CB -0.277 29.604 29.762 0.198 0.000 1.389 326 H HN 0.316 nan 8.280 nan 0.000 0.511 327 L N 0.404 121.716 121.223 0.149 0.000 1.989 327 L HA -0.210 6.402 4.340 3.788 0.000 0.211 327 L C 2.721 179.483 176.870 -0.179 0.000 1.071 327 L CA 1.024 55.649 54.840 -0.357 0.000 0.749 327 L CB -0.496 40.820 42.059 -1.239 0.000 0.890 327 L HN 0.158 nan 8.230 nan 0.000 0.431 328 L N -0.583 120.547 121.223 -0.154 0.000 2.046 328 L HA -0.180 6.433 4.340 3.788 0.000 0.208 328 L C 2.806 179.756 176.870 0.133 0.000 1.077 328 L CA 1.136 56.011 54.840 0.058 0.000 0.747 328 L CB -0.687 41.387 42.059 0.027 0.000 0.896 328 L HN 0.244 nan 8.230 nan 0.000 0.432 329 A N -0.067 122.822 122.820 0.116 0.000 2.015 329 A HA -0.182 6.410 4.320 3.788 0.000 0.219 329 A C 2.499 180.265 177.584 0.302 0.000 1.163 329 A CA 1.694 53.819 52.037 0.147 0.000 0.646 329 A CB -0.573 18.430 19.000 0.004 0.000 0.806 329 A HN 0.523 nan 8.150 nan 0.000 0.448 330 S N -0.886 115.031 115.700 0.361 0.000 2.423 330 S HA -0.036 6.706 4.470 3.788 0.000 0.231 330 S C 0.835 175.661 174.600 0.377 0.000 1.014 330 S CA 0.336 58.788 58.200 0.421 0.000 0.965 330 S CB -0.189 63.277 63.200 0.443 0.000 0.785 330 S HN 0.508 nan 8.310 nan 0.000 0.495 331 Q N 1.765 121.751 119.800 0.309 0.000 2.243 331 Q HA 0.345 6.958 4.340 3.788 0.000 0.252 331 Q C -1.881 174.156 176.000 0.061 0.000 0.909 331 Q CA -2.493 53.453 55.803 0.238 0.000 0.922 331 Q CB 1.229 30.065 28.738 0.164 0.000 1.215 331 Q HN 0.202 nan 8.270 nan 0.000 0.427 332 P HA -0.146 nan 4.420 nan 0.000 0.220 332 P C 0.483 177.551 177.300 -0.387 0.000 1.148 332 P CA 1.491 64.013 63.100 -0.964 0.000 0.803 332 P CB 0.266 31.607 31.700 -0.599 0.000 0.782 333 H N -1.544 117.377 119.070 -0.249 0.000 2.520 333 H HA 0.423 7.260 4.556 3.802 0.000 0.284 333 H C 0.758 176.076 175.328 -0.016 0.000 1.037 333 H CA -0.768 55.211 56.048 -0.116 0.000 1.168 333 H CB -1.031 28.675 29.762 -0.094 0.000 1.497 333 H HN -0.094 nan 8.280 nan 0.000 0.547 334 G N 0.893 109.659 108.800 -0.056 0.000 2.527 334 G HA2 0.311 6.544 3.960 3.788 0.000 0.248 334 G HA3 0.311 6.544 3.960 3.788 0.000 0.248 334 G C 0.701 175.651 174.900 0.084 0.000 1.231 334 G CA 0.400 45.507 45.100 0.011 0.000 0.838 334 G HN 0.477 nan 8.290 nan 0.000 0.570 335 T N -1.115 113.513 114.554 0.122 0.000 3.422 335 T HA 0.439 7.061 4.350 3.788 0.000 0.192 335 T C 0.524 175.302 174.700 0.131 0.000 0.857 335 T CA -0.085 62.112 62.100 0.162 0.000 1.400 335 T CB 0.294 69.336 68.868 0.290 0.000 1.864 335 T HN 0.230 nan 8.240 nan 0.000 0.415 336 I N 1.828 122.500 120.570 0.169 0.000 2.689 336 I HA 0.740 7.182 4.170 3.788 0.000 0.299 336 I C 0.049 176.189 176.117 0.038 0.000 1.059 336 I CA -1.555 59.781 61.300 0.060 0.000 1.055 336 I CB 1.191 39.176 38.000 -0.025 0.000 1.243 336 I HN 0.724 nan 8.210 nan 0.000 0.425 337 A N 5.188 127.970 122.820 -0.063 0.000 2.295 337 A HA 0.773 7.366 4.320 3.788 0.000 0.318 337 A C -0.265 177.199 177.584 -0.200 0.000 1.134 337 A CA -0.428 51.523 52.037 -0.144 0.000 0.827 337 A CB 0.815 19.692 19.000 -0.204 0.000 1.136 337 A HN 0.787 nan 8.150 nan 0.000 0.493 338 E N -0.265 119.770 120.200 -0.276 0.000 2.343 338 E HA 0.613 7.235 4.350 3.788 0.000 0.270 338 E C -0.828 175.471 176.600 -0.502 0.000 0.895 338 E CA -0.876 55.325 56.400 -0.333 0.000 0.767 338 E CB 1.776 31.320 29.700 -0.259 0.000 1.248 338 E HN 0.958 nan 8.360 nan 0.000 0.440 339 C N -0.812 118.200 119.300 -0.480 0.000 3.340 339 C HA 0.775 7.508 4.460 3.788 0.000 0.333 339 C C -1.192 173.593 174.990 -0.342 0.000 1.464 339 C CA -0.886 57.841 59.018 -0.484 0.000 1.337 339 C CB 0.154 27.627 27.740 -0.446 0.000 1.740 339 C HN 0.705 nan 8.230 nan 0.000 0.450 340 F N -0.159 119.895 119.950 0.175 0.000 2.557 340 F HA 0.516 7.331 4.527 3.814 0.000 0.336 340 F C 0.909 176.993 175.800 0.473 0.000 1.058 340 F CA -0.347 57.821 58.000 0.279 0.000 0.988 340 F CB 0.523 39.680 39.000 0.262 0.000 1.275 340 F HN 0.810 nan 8.300 nan 0.000 0.488 341 H N 2.612 122.007 119.070 0.541 0.000 2.790 341 H HA 0.096 6.923 4.556 3.785 0.000 0.358 341 H C -1.900 173.511 175.328 0.140 0.000 1.103 341 H CA -1.304 54.954 56.048 0.349 0.000 1.426 341 H CB 1.560 31.541 29.762 0.365 0.000 1.424 341 H HN 0.207 nan 8.280 nan 0.000 0.599 342 P HA -0.173 nan 4.420 nan 0.000 0.216 342 P C 0.784 178.080 177.300 -0.007 0.000 1.154 342 P CA 1.644 64.427 63.100 -0.529 0.000 0.865 342 P CB 0.283 31.441 31.700 -0.904 0.000 0.789 343 D N -1.886 118.662 120.400 0.246 0.000 2.309 343 D HA -0.130 6.782 4.640 3.788 0.000 0.212 343 D C 1.989 178.317 176.300 0.047 0.000 0.968 343 D CA 0.750 54.823 54.000 0.122 0.000 0.882 343 D CB -0.298 40.547 40.800 0.076 0.000 0.918 343 D HN 0.036 nan 8.370 nan 0.000 0.503 344 R N 0.437 121.014 120.500 0.127 0.000 2.175 344 R HA 0.044 6.657 4.340 3.788 0.000 0.202 344 R C -0.523 175.740 176.300 -0.062 0.000 1.018 344 R CA 0.428 56.529 56.100 0.001 0.000 1.029 344 R CB 0.364 30.733 30.300 0.115 0.000 0.959 344 R HN 0.081 nan 8.270 nan 0.000 0.480 345 D N 0.286 120.769 120.400 0.137 0.000 2.575 345 D HA 0.224 7.136 4.640 3.788 0.000 0.250 345 D C -1.961 174.463 176.300 0.206 0.000 1.279 345 D CA -1.920 52.169 54.000 0.148 0.000 0.925 345 D CB 2.110 43.165 40.800 0.426 0.000 1.261 345 D HN -0.068 nan 8.370 nan 0.000 0.567 346 P HA -0.020 nan 4.420 nan 0.000 0.230 346 P C 1.196 178.497 177.300 0.001 0.000 1.168 346 P CA 0.212 63.283 63.100 -0.049 0.000 0.793 346 P CB 0.247 31.837 31.700 -0.183 0.000 0.851 347 F N -0.451 119.516 119.950 0.028 0.000 2.060 347 F HA -0.087 6.706 4.527 3.777 0.000 0.295 347 F C 2.750 178.485 175.800 -0.109 0.000 1.120 347 F CA 0.374 58.300 58.000 -0.124 0.000 1.205 347 F CB -1.933 36.972 39.000 -0.158 0.000 0.986 347 F HN 0.022 nan 8.300 nan 0.000 0.470 348 W N -0.388 120.926 121.300 0.023 0.000 2.363 348 W HA -0.233 6.741 4.660 3.857 0.000 0.296 348 W C 1.524 177.777 176.519 -0.444 0.000 1.212 348 W CA 1.366 58.556 57.345 -0.258 0.000 1.260 348 W CB -0.666 28.539 29.460 -0.425 0.000 1.131 348 W HN 0.131 nan 8.180 nan 0.000 0.530 349 W N 0.845 122.057 121.300 -0.147 0.000 2.905 349 W HA 0.069 7.007 4.660 3.797 0.000 0.251 349 W C 0.897 177.203 176.519 -0.356 0.000 1.305 349 W CA 0.111 57.272 57.345 -0.307 0.000 1.465 349 W CB -0.440 28.934 29.460 -0.144 0.000 1.122 349 W HN -0.302 nan 8.180 nan 0.000 0.659 353 T N -0.809 113.651 114.554 -0.157 0.000 3.081 353 T HA 0.055 6.678 4.350 3.788 0.000 0.250 353 T C 0.724 175.386 174.700 -0.063 0.000 1.100 353 T CA 0.430 62.468 62.100 -0.102 0.000 1.038 353 T CB -0.282 68.565 68.868 -0.034 0.000 0.962 353 T HN 0.669 nan 8.240 nan 0.000 0.516 354 N N 0.731 119.409 118.700 -0.036 0.000 2.541 354 N HA 0.140 7.152 4.740 3.788 0.000 0.297 354 N C -0.378 175.152 175.510 0.034 0.000 1.503 354 N CA -0.579 52.490 53.050 0.032 0.000 0.919 354 N CB -0.011 38.545 38.487 0.115 0.000 1.305 354 N HN 0.244 nan 8.380 nan 0.000 0.501 355 R N 2.062 122.459 120.500 -0.171 0.000 2.370 355 R HA 0.192 6.805 4.340 3.788 0.000 0.309 355 R C -1.828 174.405 176.300 -0.111 0.000 1.059 355 R CA -0.859 55.049 56.100 -0.320 0.000 0.981 355 R CB 0.477 30.339 30.300 -0.730 0.000 0.972 355 R HN 0.227 nan 8.270 nan 0.000 0.437 356 P HA -0.032 nan 4.420 nan 0.000 0.268 356 P C -1.106 176.201 177.300 0.012 0.000 1.208 356 P CA 0.066 63.194 63.100 0.047 0.000 0.777 356 P CB 0.631 32.390 31.700 0.097 0.000 0.875 357 K N 2.702 123.115 120.400 0.022 0.000 2.276 357 K HA 0.231 6.824 4.320 3.788 0.000 0.283 357 K C 0.038 176.666 176.600 0.046 0.000 1.044 357 K CA -0.574 55.733 56.287 0.033 0.000 0.944 357 K CB 0.200 32.718 32.500 0.030 0.000 1.012 357 K HN 0.425 nan 8.250 nan 0.000 0.472 358 L N 4.016 125.282 121.223 0.071 0.000 2.499 358 L HA 0.042 6.654 4.340 3.788 0.000 0.273 358 L C 0.388 177.291 176.870 0.055 0.000 1.195 358 L CA 0.354 55.237 54.840 0.072 0.000 0.882 358 L CB 0.241 42.366 42.059 0.110 0.000 1.133 358 L HN 0.748 nan 8.230 nan 0.000 0.483 359 N N 3.295 122.016 118.700 0.036 0.000 2.504 359 N HA 0.195 7.207 4.740 3.788 0.000 0.280 359 N C -0.605 174.919 175.510 0.024 0.000 1.052 359 N CA -0.539 52.528 53.050 0.028 0.000 0.887 359 N CB 0.602 39.097 38.487 0.014 0.000 1.323 359 N HN 0.696 nan 8.380 nan 0.000 0.509 360 N N 2.687 121.407 118.700 0.034 0.000 2.735 360 N HA -0.218 6.794 4.740 3.788 0.000 0.248 360 N C 0.654 176.182 175.510 0.031 0.000 1.083 360 N CA 0.482 53.552 53.050 0.033 0.000 0.703 360 N CB -0.862 37.636 38.487 0.019 0.000 1.005 360 N HN 0.974 nan 8.380 nan 0.000 0.550 361 G N -1.931 106.895 108.800 0.043 0.000 2.179 361 G HA2 -0.330 5.903 3.960 3.788 0.000 0.260 361 G HA3 -0.330 5.903 3.960 3.788 0.000 0.260 361 G C 0.193 175.092 174.900 -0.002 0.000 0.977 361 G CA 0.825 45.941 45.100 0.026 0.000 0.641 361 G HN 0.422 nan 8.290 nan 0.000 0.533 362 T N 0.486 115.041 114.554 0.000 0.000 2.895 362 T HA 0.660 7.283 4.350 3.788 0.000 0.283 362 T C -0.211 174.484 174.700 -0.009 0.000 1.014 362 T CA -0.343 61.746 62.100 -0.018 0.000 1.037 362 T CB 2.290 71.141 68.868 -0.029 0.000 1.006 362 T HN 0.575 nan 8.240 nan 0.000 0.468 363 L N 2.144 123.353 121.223 -0.023 0.000 2.322 363 L HA 0.627 7.239 4.340 3.788 0.000 0.281 363 L C -0.665 176.170 176.870 -0.058 0.000 1.014 363 L CA -0.369 54.467 54.840 -0.006 0.000 0.815 363 L CB 1.572 43.649 42.059 0.030 0.000 1.247 363 L HN 0.577 nan 8.230 nan 0.000 0.421 364 T N 5.788 120.306 114.554 -0.060 0.000 2.770 364 T HA 0.463 7.086 4.350 3.788 0.000 0.283 364 T C -0.106 174.513 174.700 -0.135 0.000 0.988 364 T CA -0.367 61.653 62.100 -0.133 0.000 0.957 364 T CB 0.991 69.794 68.868 -0.109 0.000 0.930 364 T HN 0.394 nan 8.240 nan 0.000 0.443 365 L N 3.067 124.123 121.223 -0.278 0.000 2.371 365 L HA 0.427 7.039 4.340 3.788 0.000 0.272 365 L C 1.289 178.074 176.870 -0.143 0.000 1.124 365 L CA -0.612 54.074 54.840 -0.258 0.000 0.816 365 L CB 0.894 42.652 42.059 -0.503 0.000 1.129 365 L HN 0.714 nan 8.230 nan 0.000 0.448 366 S N 0.006 115.711 115.700 0.008 0.000 2.652 366 S HA 0.168 6.910 4.470 3.788 0.000 0.267 366 S C 0.308 175.058 174.600 0.249 0.000 1.201 366 S CA -0.700 57.553 58.200 0.089 0.000 0.996 366 S CB 1.029 64.263 63.200 0.057 0.000 1.054 366 S HN 0.594 nan 8.310 nan 0.000 0.561 367 D N 0.059 120.566 120.400 0.177 0.000 2.328 367 D HA 0.167 7.079 4.640 3.788 0.000 0.221 367 D C 0.071 176.389 176.300 0.029 0.000 1.072 367 D CA 0.058 54.147 54.000 0.148 0.000 0.850 367 D CB -0.066 40.794 40.800 0.099 0.000 0.922 367 D HN 0.270 nan 8.370 nan 0.000 0.516 368 R N 1.602 122.112 120.500 0.017 0.000 2.522 368 R HA 0.118 6.731 4.340 3.788 0.000 0.284 368 R C -2.291 173.944 176.300 -0.108 0.000 1.032 368 R CA -1.237 54.837 56.100 -0.043 0.000 1.049 368 R CB -0.242 30.029 30.300 -0.048 0.000 0.956 368 R HN 0.009 nan 8.270 nan 0.000 0.422 369 P HA 0.002 nan 4.420 nan 0.000 0.268 369 P C 0.574 177.737 177.300 -0.228 0.000 1.208 369 P CA 0.676 63.672 63.100 -0.173 0.000 0.777 369 P CB 0.572 32.197 31.700 -0.124 0.000 0.875 370 G N 1.373 109.996 108.800 -0.296 0.000 2.552 370 G HA2 -0.293 5.940 3.960 3.788 0.000 0.265 370 G HA3 -0.293 5.940 3.960 3.788 0.000 0.265 370 G C 0.465 175.020 174.900 -0.575 0.000 1.234 370 G CA -0.191 44.694 45.100 -0.359 0.000 0.944 370 G HN 0.441 nan 8.290 nan 0.000 0.568 371 L N 2.418 123.295 121.223 -0.577 0.000 2.275 371 L HA 0.231 6.844 4.340 3.788 0.000 0.215 371 L C 2.903 179.192 176.870 -0.969 0.000 1.119 371 L CA 2.590 56.892 54.840 -0.896 0.000 0.790 371 L CB -1.539 40.214 42.059 -0.509 0.000 0.919 371 L HN 2.334 nan 8.230 nan 0.000 0.443 372 G N -1.688 106.793 108.800 -0.533 0.000 2.168 372 G HA2 -0.312 5.920 3.960 3.788 0.000 0.257 372 G HA3 -0.312 5.920 3.960 3.788 0.000 0.257 372 G C 0.053 174.830 174.900 -0.206 0.000 0.997 372 G CA 0.219 45.104 45.100 -0.359 0.000 0.708 372 G HN 0.403 nan 8.290 nan 0.000 0.520 373 W N 0.222 121.547 121.300 0.041 0.000 2.315 373 W HA 0.553 7.475 4.660 3.770 0.000 0.316 373 W C -0.194 176.341 176.519 0.027 0.000 1.211 373 W CA -1.168 56.196 57.345 0.032 0.000 1.201 373 W CB 0.972 30.451 29.460 0.031 0.000 1.184 373 W HN -0.064 nan 8.180 nan 0.000 0.544 374 D N 3.146 123.732 120.400 0.310 0.000 2.412 374 D HA 0.224 7.137 4.640 3.788 0.000 0.224 374 D C -0.288 176.065 176.300 0.088 0.000 1.093 374 D CA -0.399 53.710 54.000 0.181 0.000 0.850 374 D CB 1.093 41.977 40.800 0.140 0.000 1.046 374 D HN -0.101 nan 8.370 nan 0.000 0.507 375 L N 2.131 123.375 121.223 0.035 0.000 2.452 375 L HA 0.121 6.734 4.340 3.788 0.000 0.267 375 L C 1.061 177.746 176.870 -0.307 0.000 1.188 375 L CA 0.165 54.871 54.840 -0.223 0.000 0.821 375 L CB 0.192 41.951 42.059 -0.499 0.000 1.102 375 L HN 0.294 nan 8.230 nan 0.000 0.470 376 N N 1.442 119.954 118.700 -0.313 0.000 2.602 376 N HA 0.033 7.045 4.740 3.788 0.000 0.238 376 N C 0.130 175.540 175.510 -0.167 0.000 1.084 376 N CA -0.307 52.656 53.050 -0.145 0.000 0.952 376 N CB 0.325 38.761 38.487 -0.085 0.000 1.244 376 N HN 0.523 nan 8.380 nan 0.000 0.512 377 W N 1.895 123.249 121.300 0.089 0.000 2.465 377 W HA -0.035 6.901 4.660 3.794 0.000 0.268 377 W C 1.553 178.120 176.519 0.080 0.000 1.242 377 W CA -0.094 57.300 57.345 0.081 0.000 1.248 377 W CB 0.241 29.736 29.460 0.059 0.000 1.118 377 W HN 0.535 nan 8.180 nan 0.000 0.587 378 D N -1.023 119.526 120.400 0.248 0.000 2.117 378 D HA -0.227 6.685 4.640 3.788 0.000 0.198 378 D C 1.692 178.079 176.300 0.145 0.000 0.982 378 D CA 1.250 55.352 54.000 0.171 0.000 0.828 378 D CB -0.767 40.118 40.800 0.142 0.000 0.967 378 D HN 0.188 nan 8.370 nan 0.000 0.464 379 Y N 1.230 121.559 120.300 0.048 0.000 2.200 379 Y HA -0.092 6.730 4.550 3.787 0.000 0.290 379 Y C 2.210 178.163 175.900 0.088 0.000 1.137 379 Y CA 1.090 59.238 58.100 0.081 0.000 1.163 379 Y CB -0.227 38.282 38.460 0.080 0.000 0.988 379 Y HN -0.100 nan 8.280 nan 0.000 0.518 380 I N -0.111 120.534 120.570 0.126 0.000 2.179 380 I HA -0.332 6.110 4.170 3.788 0.000 0.242 380 I C 1.891 178.034 176.117 0.045 0.000 1.088 380 I CA 1.693 63.020 61.300 0.046 0.000 1.357 380 I CB -0.447 37.541 38.000 -0.022 0.000 1.051 380 I HN 0.194 nan 8.210 nan 0.000 0.409 381 D N 0.246 120.697 120.400 0.084 0.000 2.144 381 D HA -0.233 6.679 4.640 3.788 0.000 0.199 381 D C 2.082 178.331 176.300 -0.085 0.000 0.984 381 D CA 1.113 55.139 54.000 0.044 0.000 0.834 381 D CB -0.225 40.619 40.800 0.073 0.000 0.955 381 D HN 0.421 nan 8.370 nan 0.000 0.465 382 Q N -0.955 118.717 119.800 -0.215 0.000 2.172 382 Q HA -0.123 6.489 4.340 3.788 0.000 0.200 382 Q C 0.748 176.322 176.000 -0.709 0.000 0.964 382 Q CA 1.041 56.545 55.803 -0.499 0.000 0.855 382 Q CB 0.164 28.476 28.738 -0.709 0.000 0.918 382 Q HN 0.416 nan 8.270 nan 0.000 0.444 383 Y N -0.323 119.856 120.300 -0.201 0.000 2.588 383 Y HA 0.205 7.029 4.550 3.790 0.000 0.247 383 Y C -0.124 175.726 175.900 -0.083 0.000 1.157 383 Y CA -0.860 57.136 58.100 -0.173 0.000 1.215 383 Y CB 0.636 38.925 38.460 -0.285 0.000 1.245 383 Y HN 0.016 nan 8.280 nan 0.000 0.534 384 R N 1.253 121.783 120.500 0.050 0.000 2.543 384 R HA 0.427 7.040 4.340 3.788 0.000 0.277 384 R C -0.190 176.159 176.300 0.082 0.000 1.074 384 R CA -0.285 55.856 56.100 0.069 0.000 1.076 384 R CB 0.650 30.995 30.300 0.076 0.000 0.993 384 R HN 0.009 nan 8.270 nan 0.000 0.459 385 V N 0.000 119.984 119.914 0.117 0.000 2.409 385 V HA 0.000 6.393 4.120 3.788 0.000 0.244 385 V CA 0.000 62.398 62.300 0.163 0.000 1.235 385 V CB 0.000 31.949 31.823 0.210 0.000 1.184 385 V HN 0.000 nan 8.190 nan 0.000 0.556