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 1ylz_1_B DATA FIRST_RESID 28 DATA SEQUENCE AVQQKLAALE KSSGGRLGVA LIDTADNTQV XLYRGDERFP MCSTSKVMAA DATA SEQUENCE AAVLKQSETQ KQLLNQPVEI KPADLVNYNP IAEKHVNGTM TLAELSAAAL DATA SEQUENCE QYSDNTAMNK LIAQLGGPGG VTAFARAIGD ETFRLDRTEP TLNTAIPGDP DATA SEQUENCE RDTTTPRAMA QTLRQLTLGH ALGETQRAQL VTWLKGNTTG AASIRAGLPT DATA SEQUENCE SWTVGDKTGS GXDYGTTNDI AVIWPXQGRA PLVLVTYFTQ PQQNAESRRD DATA SEQUENCE VLASAARIIA EGL 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.585 177.584 0.002 0.000 1.274 28 A CA 0.000 52.042 52.037 0.009 0.000 0.836 28 A CB 0.000 19.004 19.000 0.006 0.000 0.831 29 V N 1.095 121.013 119.914 0.005 0.000 2.332 29 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 29 V C 2.300 178.387 176.094 -0.012 0.000 1.055 29 V CA 3.123 65.420 62.300 -0.005 0.000 1.038 29 V CB -0.474 31.354 31.823 0.008 0.000 0.651 29 V HN 0.559 nan 8.190 nan 0.000 0.450 30 Q N 0.281 120.096 119.800 0.025 0.000 2.061 30 Q HA -0.280 4.060 4.340 -0.000 0.000 0.204 30 Q C 2.270 178.282 176.000 0.019 0.000 0.984 30 Q CA 2.633 58.473 55.803 0.061 0.000 0.846 30 Q CB -0.612 28.190 28.738 0.107 0.000 0.902 30 Q HN 1.004 nan 8.270 nan 0.000 0.421 31 Q N 0.877 120.686 119.800 0.016 0.000 2.050 31 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 31 Q C 1.776 177.751 176.000 -0.040 0.000 0.980 31 Q CA 1.775 57.580 55.803 0.004 0.000 0.840 31 Q CB -0.305 28.438 28.738 0.009 0.000 0.898 31 Q HN 0.196 nan 8.270 nan 0.000 0.424 32 K N 0.336 120.704 120.400 -0.054 0.000 2.057 32 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 32 K C 2.149 178.666 176.600 -0.139 0.000 1.049 32 K CA 1.580 57.821 56.287 -0.076 0.000 0.931 32 K CB -0.246 32.216 32.500 -0.062 0.000 0.714 32 K HN 0.245 nan 8.250 nan 0.000 0.440 33 L N 0.383 121.475 121.223 -0.218 0.000 2.056 33 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 33 L C 2.589 179.152 176.870 -0.512 0.000 1.078 33 L CA 0.997 55.587 54.840 -0.417 0.000 0.749 33 L CB -0.541 41.151 42.059 -0.611 0.000 0.901 33 L HN 0.201 nan 8.230 nan 0.000 0.433 34 A N 0.036 122.625 122.820 -0.384 0.000 1.933 34 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 34 A C 2.518 180.077 177.584 -0.042 0.000 1.175 34 A CA 1.671 53.635 52.037 -0.121 0.000 0.628 34 A CB -0.623 18.434 19.000 0.095 0.000 0.814 34 A HN 0.396 nan 8.150 nan 0.000 0.444 35 A N -0.410 122.376 122.820 -0.056 0.000 1.898 35 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 35 A C 2.117 179.678 177.584 -0.038 0.000 1.181 35 A CA 1.648 53.668 52.037 -0.029 0.000 0.620 35 A CB -0.599 18.383 19.000 -0.030 0.000 0.819 35 A HN 0.762 nan 8.150 nan 0.000 0.442 36 L N 0.321 121.496 121.223 -0.081 0.000 2.017 36 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 36 L C 2.252 179.094 176.870 -0.046 0.000 1.073 36 L CA 2.847 57.636 54.840 -0.085 0.000 0.745 36 L CB -0.768 41.212 42.059 -0.131 0.000 0.894 36 L HN 0.610 nan 8.230 nan 0.000 0.432 37 E N -0.327 119.857 120.200 -0.026 0.000 2.058 37 E HA -0.322 4.028 4.350 -0.000 0.000 0.194 37 E C 2.304 178.982 176.600 0.131 0.000 0.997 37 E CA 1.651 58.115 56.400 0.108 0.000 0.801 37 E CB -0.246 29.564 29.700 0.183 0.000 0.746 37 E HN 0.566 nan 8.360 nan 0.000 0.450 38 K N 0.425 120.877 120.400 0.087 0.000 2.063 38 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 38 K C 2.353 178.994 176.600 0.069 0.000 1.048 38 K CA 1.761 58.097 56.287 0.082 0.000 0.928 38 K CB -0.247 32.289 32.500 0.060 0.000 0.713 38 K HN 0.195 nan 8.250 nan 0.000 0.442 39 S N 0.174 115.900 115.700 0.043 0.000 2.399 39 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 39 S C 2.051 176.681 174.600 0.051 0.000 1.022 39 S CA 1.604 59.823 58.200 0.031 0.000 0.983 39 S CB -0.424 62.776 63.200 0.001 0.000 0.803 39 S HN 0.471 nan 8.310 nan 0.000 0.480 40 S N 0.680 116.426 115.700 0.077 0.000 2.428 40 S HA 0.312 4.782 4.470 -0.000 0.000 0.230 40 S C 1.898 176.637 174.600 0.231 0.000 1.014 40 S CA 1.051 59.332 58.200 0.135 0.000 0.957 40 S CB -1.018 62.256 63.200 0.123 0.000 0.784 40 S HN 1.621 nan 8.310 nan 0.000 0.499 41 G N 0.165 109.079 108.800 0.189 0.000 2.199 41 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.254 41 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.254 41 G C 0.510 175.504 174.900 0.156 0.000 0.982 41 G CA 0.233 45.424 45.100 0.152 0.000 0.632 41 G HN 1.132 nan 8.290 nan 0.000 0.529 42 G N -0.860 108.093 108.800 0.255 0.000 2.890 42 G HA2 0.667 4.627 3.960 -0.000 0.000 0.189 42 G HA3 0.667 4.627 3.960 -0.000 0.000 0.189 42 G C -0.258 174.721 174.900 0.132 0.000 1.342 42 G CA -0.150 44.979 45.100 0.048 0.000 1.026 42 G HN 0.593 nan 8.290 nan 0.000 0.579 43 R N -0.640 119.864 120.500 0.006 0.000 2.451 43 R HA 0.541 4.880 4.340 -0.000 0.000 0.307 43 R C -1.787 174.795 176.300 0.469 0.000 0.965 43 R CA -0.617 55.610 56.100 0.211 0.000 0.865 43 R CB 1.310 31.656 30.300 0.077 0.000 1.174 43 R HN 0.345 nan 8.270 nan 0.000 0.455 44 L N 3.412 124.994 121.223 0.598 0.000 2.322 44 L HA 0.741 5.081 4.340 -0.000 0.000 0.281 44 L C -0.712 176.455 176.870 0.495 0.000 1.014 44 L CA -0.071 55.109 54.840 0.567 0.000 0.815 44 L CB 2.062 44.381 42.059 0.434 0.000 1.247 44 L HN 0.717 nan 8.230 nan 0.000 0.421 45 G N 4.438 113.258 108.800 0.034 0.000 2.544 45 G HA2 0.638 4.597 3.960 -0.000 0.000 0.313 45 G HA3 0.638 4.597 3.960 -0.000 0.000 0.313 45 G C -1.807 173.088 174.900 -0.009 0.000 1.316 45 G CA -0.426 44.597 45.100 -0.128 0.000 0.944 45 G HN 0.530 nan 8.290 nan 0.000 0.489 46 V N 0.766 120.760 119.914 0.133 0.000 2.709 46 V HA 0.858 4.978 4.120 -0.000 0.000 0.308 46 V C -0.096 176.063 176.094 0.107 0.000 1.062 46 V CA -0.785 61.579 62.300 0.107 0.000 0.901 46 V CB 1.733 33.623 31.823 0.111 0.000 1.003 46 V HN 1.242 nan 8.190 nan 0.000 0.425 47 A N 4.429 127.297 122.820 0.080 0.000 2.402 47 A HA 0.858 5.178 4.320 -0.000 0.000 0.291 47 A C -1.500 176.109 177.584 0.043 0.000 1.051 47 A CA -0.424 51.654 52.037 0.068 0.000 0.716 47 A CB 1.476 20.520 19.000 0.073 0.000 1.223 47 A HN 0.955 nan 8.150 nan 0.000 0.425 48 L N 3.239 124.482 121.223 0.033 0.000 2.329 48 L HA 0.833 5.173 4.340 -0.000 0.000 0.279 48 L C -1.145 175.727 176.870 0.003 0.000 1.014 48 L CA -0.372 54.476 54.840 0.013 0.000 0.814 48 L CB 1.204 43.272 42.059 0.016 0.000 1.257 48 L HN 0.582 nan 8.230 nan 0.000 0.424 49 I N 4.094 124.653 120.570 -0.018 0.000 2.418 49 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 49 I C -1.076 175.010 176.117 -0.052 0.000 1.008 49 I CA -0.613 60.670 61.300 -0.029 0.000 1.104 49 I CB 1.721 39.701 38.000 -0.033 0.000 1.264 49 I HN 0.539 nan 8.210 nan 0.000 0.438 50 D N 4.617 124.991 120.400 -0.044 0.000 2.359 50 D HA 0.102 4.742 4.640 -0.000 0.000 0.230 50 D C 1.203 177.464 176.300 -0.065 0.000 1.118 50 D CA -0.267 53.695 54.000 -0.063 0.000 0.844 50 D CB 1.445 42.218 40.800 -0.046 0.000 1.059 50 D HN 0.667 nan 8.370 nan 0.000 0.493 51 T N 0.886 115.386 114.554 -0.089 0.000 3.160 51 T HA 0.100 4.450 4.350 -0.000 0.000 0.257 51 T C 1.671 176.336 174.700 -0.058 0.000 1.147 51 T CA 0.543 62.599 62.100 -0.073 0.000 1.064 51 T CB 0.100 68.913 68.868 -0.092 0.000 0.949 51 T HN 0.268 nan 8.240 nan 0.000 0.526 52 A N 2.758 125.540 122.820 -0.062 0.000 1.930 52 A HA 0.011 4.330 4.320 -0.000 0.000 0.217 52 A C 1.847 179.412 177.584 -0.031 0.000 1.175 52 A CA 1.523 53.532 52.037 -0.047 0.000 0.627 52 A CB -0.274 18.695 19.000 -0.052 0.000 0.815 52 A HN 0.742 nan 8.150 nan 0.000 0.443 53 D N -4.216 116.166 120.400 -0.029 0.000 2.530 53 D HA 0.074 4.714 4.640 -0.000 0.000 0.253 53 D C 0.131 176.422 176.300 -0.016 0.000 1.338 53 D CA 0.121 54.110 54.000 -0.018 0.000 0.806 53 D CB -1.645 39.146 40.800 -0.015 0.000 1.160 53 D HN 0.477 nan 8.370 nan 0.000 0.514 54 N N 0.068 118.756 118.700 -0.020 0.000 2.828 54 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 54 N C -0.418 175.086 175.510 -0.011 0.000 1.044 54 N CA 0.975 54.016 53.050 -0.016 0.000 0.851 54 N CB -1.330 37.151 38.487 -0.011 0.000 1.136 54 N HN 0.570 nan 8.380 nan 0.000 0.572 55 T N -1.544 113.004 114.554 -0.011 0.000 2.856 55 T HA 0.367 4.717 4.350 -0.000 0.000 0.306 55 T C 0.063 174.762 174.700 -0.002 0.000 1.062 55 T CA -0.019 62.079 62.100 -0.004 0.000 1.083 55 T CB 1.901 70.768 68.868 -0.001 0.000 0.984 55 T HN 0.144 nan 8.240 nan 0.000 0.542 56 Q N 0.177 119.981 119.800 0.007 0.000 2.389 56 Q HA 0.687 5.027 4.340 -0.000 0.000 0.277 56 Q C -1.208 174.806 176.000 0.025 0.000 1.082 56 Q CA -0.979 54.832 55.803 0.014 0.000 0.810 56 Q CB 2.766 31.514 28.738 0.016 0.000 1.374 56 Q HN 0.606 nan 8.270 nan 0.000 0.422 60 Y N 2.815 123.147 120.300 0.053 0.000 2.322 60 Y HA 0.517 5.067 4.550 -0.000 0.000 0.324 60 Y C 0.290 176.255 175.900 0.109 0.000 1.027 60 Y CA -0.725 57.417 58.100 0.069 0.000 1.179 60 Y CB 1.345 39.843 38.460 0.062 0.000 1.136 60 Y HN 0.592 nan 8.280 nan 0.000 0.449 61 R N 2.859 123.162 120.500 -0.329 0.000 3.516 61 R HA -0.227 4.113 4.340 -0.000 0.000 0.271 61 R C 1.146 177.503 176.300 0.094 0.000 1.098 61 R CA 0.774 56.810 56.100 -0.105 0.000 0.732 61 R CB -1.622 28.689 30.300 0.019 0.000 1.152 61 R HN 0.989 nan 8.270 nan 0.000 0.455 62 G N 0.194 109.025 108.800 0.050 0.000 2.470 62 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 62 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 62 G C 0.803 175.744 174.900 0.069 0.000 1.121 62 G CA 0.852 45.997 45.100 0.076 0.000 0.766 62 G HN 0.376 nan 8.290 nan 0.000 0.553 63 D N 0.044 120.469 120.400 0.041 0.000 2.431 63 D HA 0.110 4.750 4.640 -0.000 0.000 0.213 63 D C 0.348 176.650 176.300 0.002 0.000 1.130 63 D CA -0.025 53.986 54.000 0.019 0.000 0.834 63 D CB 0.675 41.473 40.800 -0.003 0.000 0.985 63 D HN 0.411 nan 8.370 nan 0.000 0.504 64 E N 1.091 121.307 120.200 0.026 0.000 2.313 64 E HA 0.291 4.641 4.350 -0.000 0.000 0.272 64 E C 0.243 176.794 176.600 -0.081 0.000 1.038 64 E CA -0.389 55.964 56.400 -0.078 0.000 0.863 64 E CB 1.757 31.352 29.700 -0.175 0.000 1.060 64 E HN -0.130 nan 8.360 nan 0.000 0.402 65 R N 1.678 122.051 120.500 -0.211 0.000 2.441 65 R HA 0.352 4.692 4.340 -0.000 0.000 0.284 65 R C -0.786 175.278 176.300 -0.393 0.000 1.070 65 R CA 0.038 56.023 56.100 -0.191 0.000 1.047 65 R CB 0.492 30.689 30.300 -0.170 0.000 1.016 65 R HN 0.331 nan 8.270 nan 0.000 0.477 66 F N 2.318 122.127 119.950 -0.236 0.000 2.576 66 F HA 0.356 4.883 4.527 -0.000 0.000 0.313 66 F C -2.007 173.678 175.800 -0.192 0.000 1.078 66 F CA -2.856 55.013 58.000 -0.219 0.000 0.921 66 F CB 1.945 40.765 39.000 -0.300 0.000 1.232 66 F HN 0.327 nan 8.300 nan 0.000 0.459 67 P HA 0.205 nan 4.420 nan 0.000 0.271 67 P C 0.380 177.781 177.300 0.169 0.000 1.226 67 P CA 0.073 63.212 63.100 0.066 0.000 0.765 67 P CB 0.582 32.318 31.700 0.060 0.000 0.835 68 M N 1.284 120.963 119.600 0.131 0.000 2.254 68 M HA -0.112 4.368 4.480 -0.000 0.000 0.265 68 M C 1.036 177.479 176.300 0.238 0.000 1.066 68 M CA 0.965 56.429 55.300 0.272 0.000 1.123 68 M CB -0.685 32.021 32.600 0.177 0.000 1.388 68 M HN 0.413 nan 8.290 nan 0.000 0.425 69 C N -0.837 118.551 119.300 0.147 0.000 0.168 69 C HA -0.281 4.179 4.460 -0.000 0.000 0.017 69 C C 2.159 177.221 174.990 0.120 0.000 0.171 69 C CA 0.739 59.826 59.018 0.116 0.000 0.499 69 C CB -1.798 26.008 27.740 0.111 0.000 3.212 69 C HN 0.564 nan 8.230 nan 0.000 1.118 70 S N 0.978 116.740 115.700 0.102 0.000 2.547 70 S HA -0.092 4.377 4.470 -0.000 0.000 0.235 70 S C 1.654 176.319 174.600 0.109 0.000 0.980 70 S CA 1.578 59.837 58.200 0.100 0.000 0.941 70 S CB -0.497 62.754 63.200 0.085 0.000 0.763 70 S HN 0.980 nan 8.310 nan 0.000 0.532 71 T N 0.602 115.229 114.554 0.123 0.000 3.007 71 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 71 T C 1.872 176.696 174.700 0.206 0.000 1.107 71 T CA 1.241 63.421 62.100 0.135 0.000 1.118 71 T CB -0.591 68.345 68.868 0.114 0.000 0.889 71 T HN 0.479 nan 8.240 nan 0.000 0.506 72 S N 1.584 117.426 115.700 0.236 0.000 2.469 72 S HA -0.045 4.425 4.470 -0.000 0.000 0.238 72 S C 1.860 176.609 174.600 0.249 0.000 0.998 72 S CA 0.520 58.914 58.200 0.324 0.000 0.957 72 S CB -0.504 62.856 63.200 0.266 0.000 0.764 72 S HN 0.625 nan 8.310 nan 0.000 0.514 73 K N 0.795 121.291 120.400 0.160 0.000 2.283 73 K HA 0.060 4.380 4.320 -0.000 0.000 0.202 73 K C 1.869 178.523 176.600 0.090 0.000 1.048 73 K CA 0.996 57.346 56.287 0.105 0.000 0.948 73 K CB -0.380 32.161 32.500 0.068 0.000 0.742 73 K HN 0.279 nan 8.250 nan 0.000 0.458 74 V N 1.271 121.253 119.914 0.114 0.000 2.343 74 V HA -0.267 3.852 4.120 -0.000 0.000 0.247 74 V C 2.265 178.417 176.094 0.097 0.000 1.051 74 V CA 1.668 64.033 62.300 0.109 0.000 1.036 74 V CB -0.306 31.588 31.823 0.119 0.000 0.654 74 V HN 0.329 nan 8.190 nan 0.000 0.451 75 M N 0.470 120.125 119.600 0.091 0.000 2.159 75 M HA -0.055 4.424 4.480 -0.000 0.000 0.263 75 M C 2.017 178.330 176.300 0.021 0.000 1.063 75 M CA 2.086 57.401 55.300 0.026 0.000 1.110 75 M CB -0.572 31.863 32.600 -0.275 0.000 1.374 75 M HN 0.270 nan 8.290 nan 0.000 0.411 76 A N -0.372 122.478 122.820 0.049 0.000 1.873 76 A HA 0.075 4.395 4.320 -0.000 0.000 0.215 76 A C 2.349 179.898 177.584 -0.059 0.000 1.186 76 A CA 1.833 53.873 52.037 0.006 0.000 0.616 76 A CB -1.424 17.607 19.000 0.051 0.000 0.823 76 A HN 0.597 nan 8.150 nan 0.000 0.442 77 A N -0.037 122.769 122.820 -0.023 0.000 1.908 77 A HA 0.118 4.437 4.320 -0.000 0.000 0.218 77 A C 2.503 180.085 177.584 -0.004 0.000 1.181 77 A CA 2.232 54.262 52.037 -0.011 0.000 0.627 77 A CB -1.046 17.961 19.000 0.012 0.000 0.818 77 A HN 1.086 nan 8.150 nan 0.000 0.445 78 A N -0.224 122.576 122.820 -0.032 0.000 1.933 78 A HA 0.157 4.477 4.320 -0.000 0.000 0.218 78 A C 2.489 179.723 177.584 -0.584 0.000 1.175 78 A CA 2.069 54.042 52.037 -0.107 0.000 0.628 78 A CB -0.967 18.090 19.000 0.093 0.000 0.814 78 A HN 1.077 nan 8.150 nan 0.000 0.444 79 A N -0.615 121.664 122.820 -0.901 0.000 1.933 79 A HA 0.004 4.323 4.320 -0.000 0.000 0.218 79 A C 2.196 179.449 177.584 -0.551 0.000 1.175 79 A CA 1.788 53.050 52.037 -1.291 0.000 0.628 79 A CB -0.814 17.753 19.000 -0.721 0.000 0.814 79 A HN 0.395 nan 8.150 nan 0.000 0.444 80 V N -0.035 119.708 119.914 -0.284 0.000 2.453 80 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 80 V C 2.510 178.556 176.094 -0.080 0.000 1.048 80 V CA 1.625 63.849 62.300 -0.127 0.000 1.049 80 V CB -0.695 31.095 31.823 -0.056 0.000 0.672 80 V HN 0.553 nan 8.190 nan 0.000 0.457 81 L N 0.015 121.199 121.223 -0.065 0.000 2.046 81 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 81 L C 2.634 179.478 176.870 -0.043 0.000 1.077 81 L CA 1.759 56.591 54.840 -0.012 0.000 0.747 81 L CB -0.546 41.528 42.059 0.026 0.000 0.896 81 L HN 0.295 nan 8.230 nan 0.000 0.432 82 K N 0.353 120.685 120.400 -0.113 0.000 2.057 82 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 82 K C 2.059 178.649 176.600 -0.017 0.000 1.049 82 K CA 1.589 57.858 56.287 -0.029 0.000 0.931 82 K CB -0.214 32.299 32.500 0.022 0.000 0.714 82 K HN 0.282 nan 8.250 nan 0.000 0.440 83 Q N -0.131 119.635 119.800 -0.056 0.000 2.096 83 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 83 Q C 1.950 177.948 176.000 -0.004 0.000 0.982 83 Q CA 1.889 57.680 55.803 -0.021 0.000 0.850 83 Q CB -0.238 28.480 28.738 -0.032 0.000 0.901 83 Q HN 0.563 nan 8.270 nan 0.000 0.422 84 S N 0.176 115.873 115.700 -0.006 0.000 2.507 84 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 84 S C 1.367 175.971 174.600 0.007 0.000 0.988 84 S CA 0.743 58.946 58.200 0.005 0.000 0.944 84 S CB -0.078 63.129 63.200 0.013 0.000 0.762 84 S HN 0.323 nan 8.310 nan 0.000 0.526 85 E N 0.988 121.194 120.200 0.011 0.000 2.204 85 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 85 E C 1.948 178.558 176.600 0.016 0.000 0.989 85 E CA 1.538 57.947 56.400 0.016 0.000 0.824 85 E CB -0.097 29.620 29.700 0.028 0.000 0.756 85 E HN 0.947 nan 8.360 nan 0.000 0.477 86 T N -2.915 111.648 114.554 0.016 0.000 2.964 86 T HA 0.083 4.433 4.350 -0.000 0.000 0.249 86 T C 1.003 175.710 174.700 0.011 0.000 1.000 86 T CA -0.290 61.819 62.100 0.015 0.000 0.992 86 T CB 0.253 69.133 68.868 0.019 0.000 1.087 86 T HN -0.121 nan 8.240 nan 0.000 0.489 87 Q N 1.350 121.156 119.800 0.010 0.000 2.655 87 Q HA 0.361 4.701 4.340 -0.000 0.000 0.228 87 Q C 0.616 176.620 176.000 0.008 0.000 1.186 87 Q CA -0.355 55.452 55.803 0.008 0.000 1.004 87 Q CB 0.846 29.588 28.738 0.007 0.000 1.242 87 Q HN 0.397 nan 8.270 nan 0.000 0.558 88 K N 0.474 120.878 120.400 0.007 0.000 2.211 88 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 88 K C 1.001 177.604 176.600 0.006 0.000 1.047 88 K CA 0.969 57.260 56.287 0.006 0.000 0.935 88 K CB 0.320 32.823 32.500 0.004 0.000 0.728 88 K HN 0.367 nan 8.250 nan 0.000 0.452 89 Q N 0.175 119.979 119.800 0.007 0.000 2.220 89 Q HA 0.072 4.412 4.340 -0.000 0.000 0.205 89 Q C 1.568 177.574 176.000 0.010 0.000 0.865 89 Q CA 0.060 55.867 55.803 0.008 0.000 0.960 89 Q CB 0.246 28.988 28.738 0.006 0.000 1.097 89 Q HN 0.171 nan 8.270 nan 0.000 0.493 90 L N 0.408 121.637 121.223 0.011 0.000 2.042 90 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 90 L C 1.704 178.585 176.870 0.019 0.000 1.076 90 L CA 1.684 56.531 54.840 0.012 0.000 0.749 90 L CB -0.444 41.620 42.059 0.009 0.000 0.893 90 L HN 0.205 nan 8.230 nan 0.000 0.432 91 L N -0.348 120.894 121.223 0.031 0.000 2.275 91 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 91 L C 1.231 178.125 176.870 0.040 0.000 1.119 91 L CA 0.651 55.522 54.840 0.052 0.000 0.790 91 L CB -0.578 41.531 42.059 0.084 0.000 0.919 91 L HN 0.395 nan 8.230 nan 0.000 0.443 92 N N -0.342 118.373 118.700 0.025 0.000 2.235 92 N HA -0.001 4.739 4.740 -0.000 0.000 0.209 92 N C 0.361 175.874 175.510 0.005 0.000 1.122 92 N CA 0.077 53.136 53.050 0.016 0.000 0.845 92 N CB 0.302 38.798 38.487 0.014 0.000 1.004 92 N HN 0.384 nan 8.380 nan 0.000 0.499 93 Q N 2.288 122.090 119.800 0.004 0.000 2.289 93 Q HA 0.127 4.467 4.340 -0.000 0.000 0.273 93 Q C -2.422 173.571 176.000 -0.010 0.000 1.029 93 Q CA -1.348 54.454 55.803 -0.002 0.000 0.896 93 Q CB 0.779 29.516 28.738 -0.001 0.000 1.182 93 Q HN 0.018 nan 8.270 nan 0.000 0.385 94 P HA 0.078 nan 4.420 nan 0.000 0.275 94 P C -1.308 175.981 177.300 -0.019 0.000 1.227 94 P CA -0.181 62.906 63.100 -0.021 0.000 0.781 94 P CB 0.975 32.665 31.700 -0.017 0.000 0.906 95 V N 2.492 122.390 119.914 -0.027 0.000 2.487 95 V HA 0.262 4.381 4.120 -0.000 0.000 0.298 95 V C 0.369 176.451 176.094 -0.020 0.000 1.028 95 V CA -0.831 61.456 62.300 -0.022 0.000 0.860 95 V CB 1.503 33.311 31.823 -0.026 0.000 0.991 95 V HN 0.543 nan 8.190 nan 0.000 0.427 96 E N 4.289 124.483 120.200 -0.011 0.000 2.392 96 E HA 0.245 4.595 4.350 -0.000 0.000 0.264 96 E C -1.156 175.442 176.600 -0.003 0.000 1.024 96 E CA -0.415 55.982 56.400 -0.005 0.000 0.903 96 E CB 0.711 30.410 29.700 -0.001 0.000 0.963 96 E HN 0.452 nan 8.360 nan 0.000 0.432 97 I N 4.620 125.192 120.570 0.004 0.000 2.411 97 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 97 I C -0.048 176.074 176.117 0.010 0.000 1.012 97 I CA -0.479 60.827 61.300 0.009 0.000 1.119 97 I CB 1.067 39.082 38.000 0.024 0.000 1.261 97 I HN 0.481 nan 8.210 nan 0.000 0.448 98 K N 6.887 127.290 120.400 0.005 0.000 2.123 98 K HA 0.409 4.729 4.320 -0.000 0.000 0.259 98 K C -1.617 174.984 176.600 0.001 0.000 0.960 98 K CA -1.528 54.761 56.287 0.003 0.000 0.872 98 K CB 1.986 34.488 32.500 0.002 0.000 1.079 98 K HN 0.119 nan 8.250 nan 0.000 0.440 99 P HA -0.215 nan 4.420 nan 0.000 0.216 99 P C 0.673 177.972 177.300 -0.002 0.000 1.150 99 P CA 1.252 64.350 63.100 -0.004 0.000 0.843 99 P CB 0.186 31.883 31.700 -0.004 0.000 0.787 100 A N -0.636 122.184 122.820 0.001 0.000 2.172 100 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 100 A C 1.689 179.276 177.584 0.004 0.000 1.154 100 A CA 1.496 53.534 52.037 0.003 0.000 0.701 100 A CB -1.042 17.960 19.000 0.003 0.000 0.789 100 A HN 0.090 nan 8.150 nan 0.000 0.465 101 D N -0.127 120.274 120.400 0.003 0.000 2.277 101 D HA 0.056 4.696 4.640 -0.000 0.000 0.208 101 D C 0.672 176.974 176.300 0.004 0.000 0.962 101 D CA 0.264 54.266 54.000 0.004 0.000 0.865 101 D CB -0.200 40.601 40.800 0.002 0.000 0.939 101 D HN 0.402 nan 8.370 nan 0.000 0.510 102 L N 1.388 122.612 121.223 0.001 0.000 2.490 102 L HA 0.076 4.416 4.340 -0.000 0.000 0.274 102 L C 1.107 177.982 176.870 0.010 0.000 1.201 102 L CA -0.312 54.527 54.840 -0.001 0.000 0.869 102 L CB 0.667 42.722 42.059 -0.008 0.000 1.123 102 L HN -0.118 nan 8.230 nan 0.000 0.484 103 V N 0.152 120.076 119.914 0.018 0.000 6.168 103 V HA 0.349 4.468 4.120 -0.000 0.000 0.275 103 V C 1.014 177.138 176.094 0.050 0.000 1.598 103 V CA -0.012 62.308 62.300 0.033 0.000 0.646 103 V CB 0.625 32.471 31.823 0.039 0.000 1.463 103 V HN 0.816 nan 8.190 nan 0.000 0.394 104 N N -0.719 118.028 118.700 0.078 0.000 2.415 104 N HA 0.021 4.761 4.740 -0.000 0.000 0.176 104 N C 0.017 175.640 175.510 0.188 0.000 1.042 104 N CA 0.926 54.039 53.050 0.104 0.000 0.902 104 N CB 0.253 38.796 38.487 0.093 0.000 0.986 104 N HN 0.856 nan 8.380 nan 0.000 0.447 105 Y N 0.679 120.989 120.300 0.017 0.000 2.294 105 Y HA 0.337 4.887 4.550 -0.000 0.000 0.329 105 Y C -1.406 174.506 175.900 0.019 0.000 1.135 105 Y CA -0.953 57.159 58.100 0.020 0.000 1.213 105 Y CB 0.747 39.224 38.460 0.028 0.000 1.141 105 Y HN -0.050 nan 8.280 nan 0.000 0.446 106 N N 7.754 126.260 118.700 -0.324 0.000 2.679 106 N HA 0.148 4.888 4.740 -0.000 0.000 0.302 106 N C -2.578 172.728 175.510 -0.340 0.000 1.941 106 N CA -1.158 51.726 53.050 -0.277 0.000 0.875 106 N CB 1.092 39.508 38.487 -0.119 0.000 1.278 106 N HN 0.501 nan 8.380 nan 0.000 0.490 107 P HA -0.042 nan 4.420 nan 0.000 0.220 107 P C 1.158 178.290 177.300 -0.280 0.000 1.148 107 P CA 0.809 63.675 63.100 -0.389 0.000 0.803 107 P CB 0.667 32.117 31.700 -0.417 0.000 0.782 108 I N -0.590 119.827 120.570 -0.254 0.000 2.947 108 I HA 0.111 4.281 4.170 -0.000 0.000 0.263 108 I C 2.502 178.595 176.117 -0.039 0.000 1.130 108 I CA 0.603 61.794 61.300 -0.182 0.000 1.448 108 I CB -1.934 35.941 38.000 -0.208 0.000 1.222 108 I HN -0.135 nan 8.210 nan 0.000 0.453 109 A N 1.672 124.464 122.820 -0.048 0.000 1.978 109 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 109 A C 2.131 179.709 177.584 -0.011 0.000 1.170 109 A CA 1.819 53.863 52.037 0.013 0.000 0.636 109 A CB -0.832 18.154 19.000 -0.024 0.000 0.810 109 A HN 0.660 nan 8.150 nan 0.000 0.448 110 E N -0.252 119.904 120.200 -0.074 0.000 2.333 110 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 110 E C 1.061 177.585 176.600 -0.126 0.000 1.007 110 E CA 1.108 57.457 56.400 -0.084 0.000 0.845 110 E CB -0.140 29.504 29.700 -0.092 0.000 0.766 110 E HN 0.387 nan 8.360 nan 0.000 0.507 111 K N 0.405 120.682 120.400 -0.204 0.000 2.432 111 K HA -0.007 4.313 4.320 -0.000 0.000 0.196 111 K C 0.863 177.124 176.600 -0.565 0.000 1.038 111 K CA 0.672 56.724 56.287 -0.391 0.000 0.986 111 K CB 0.023 32.215 32.500 -0.513 0.000 0.782 111 K HN 0.445 nan 8.250 nan 0.000 0.485 112 H N -0.178 118.856 119.070 -0.060 0.000 2.581 112 H HA 0.192 4.748 4.556 -0.000 0.000 0.275 112 H C 0.011 175.316 175.328 -0.038 0.000 1.126 112 H CA -0.469 55.551 56.048 -0.047 0.000 1.097 112 H CB 0.482 30.214 29.762 -0.050 0.000 1.626 112 H HN -0.203 nan 8.280 nan 0.000 0.565 113 V N 2.569 122.492 119.914 0.015 0.000 2.872 113 V HA -0.132 3.988 4.120 -0.000 0.000 0.307 113 V C 0.899 176.998 176.094 0.009 0.000 1.072 113 V CA 0.398 62.703 62.300 0.009 0.000 1.148 113 V CB 0.308 32.123 31.823 -0.013 0.000 0.954 113 V HN 0.681 nan 8.190 nan 0.000 0.490 114 N N 2.501 121.207 118.700 0.010 0.000 2.747 114 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 114 N C 0.069 175.589 175.510 0.017 0.000 1.107 114 N CA 1.195 54.250 53.050 0.008 0.000 0.707 114 N CB -1.020 37.467 38.487 0.000 0.000 1.054 114 N HN 1.007 nan 8.380 nan 0.000 0.555 115 G N -1.651 107.167 108.800 0.031 0.000 2.871 115 G HA2 0.740 4.700 3.960 -0.000 0.000 0.282 115 G HA3 0.740 4.700 3.960 -0.000 0.000 0.282 115 G C -0.723 174.196 174.900 0.031 0.000 1.212 115 G CA 0.380 45.505 45.100 0.042 0.000 0.812 115 G HN 0.374 nan 8.290 nan 0.000 0.547 116 T N -2.469 112.098 114.554 0.021 0.000 2.883 116 T HA 0.772 5.121 4.350 -0.000 0.000 0.296 116 T C -0.570 174.074 174.700 -0.092 0.000 1.117 116 T CA -0.681 61.407 62.100 -0.021 0.000 1.006 116 T CB 2.008 70.862 68.868 -0.022 0.000 1.191 116 T HN 0.517 nan 8.240 nan 0.000 0.508 117 M N 1.829 121.360 119.600 -0.116 0.000 2.518 117 M HA 0.492 4.972 4.480 -0.000 0.000 0.300 117 M C 0.130 176.368 176.300 -0.104 0.000 1.175 117 M CA -0.874 54.317 55.300 -0.182 0.000 0.890 117 M CB 2.874 35.344 32.600 -0.218 0.000 1.710 117 M HN 0.993 nan 8.290 nan 0.000 0.453 118 T N -1.279 113.219 114.554 -0.093 0.000 2.847 118 T HA 0.453 4.803 4.350 -0.000 0.000 0.279 118 T C 0.965 175.640 174.700 -0.042 0.000 0.984 118 T CA -0.803 61.268 62.100 -0.048 0.000 0.988 118 T CB 0.809 69.663 68.868 -0.023 0.000 1.040 118 T HN 0.655 nan 8.240 nan 0.000 0.528 119 L N 0.855 122.067 121.223 -0.017 0.000 2.131 119 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 119 L C 3.093 179.961 176.870 -0.004 0.000 1.092 119 L CA 1.397 56.227 54.840 -0.017 0.000 0.759 119 L CB -0.897 41.162 42.059 0.001 0.000 0.903 119 L HN 0.965 nan 8.230 nan 0.000 0.435 120 A N -0.002 122.851 122.820 0.055 0.000 1.877 120 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 120 A C 2.154 179.754 177.584 0.027 0.000 1.186 120 A CA 1.663 53.793 52.037 0.154 0.000 0.620 120 A CB -0.397 18.734 19.000 0.218 0.000 0.822 120 A HN 0.424 nan 8.150 nan 0.000 0.443 121 E N -0.271 119.918 120.200 -0.018 0.000 2.110 121 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 121 E C 1.915 178.432 176.600 -0.139 0.000 0.988 121 E CA 1.093 57.447 56.400 -0.076 0.000 0.804 121 E CB -0.259 29.377 29.700 -0.108 0.000 0.745 121 E HN 0.619 nan 8.360 nan 0.000 0.458 122 L N 0.426 121.568 121.223 -0.135 0.000 2.093 122 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 122 L C 2.476 179.217 176.870 -0.215 0.000 1.085 122 L CA 0.768 55.523 54.840 -0.141 0.000 0.755 122 L CB -0.206 41.793 42.059 -0.100 0.000 0.904 122 L HN 0.047 nan 8.230 nan 0.000 0.435 123 S N -0.043 115.466 115.700 -0.317 0.000 2.356 123 S HA -0.189 4.281 4.470 -0.000 0.000 0.223 123 S C 2.201 176.300 174.600 -0.835 0.000 1.032 123 S CA 1.297 59.150 58.200 -0.579 0.000 1.005 123 S CB -0.336 62.385 63.200 -0.799 0.000 0.867 123 S HN 0.501 nan 8.310 nan 0.000 0.449 124 A N 1.476 123.766 122.820 -0.884 0.000 1.902 124 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 124 A C 2.341 179.779 177.584 -0.243 0.000 1.181 124 A CA 1.681 53.277 52.037 -0.734 0.000 0.623 124 A CB -1.043 17.755 19.000 -0.336 0.000 0.818 124 A HN 0.510 nan 8.150 nan 0.000 0.443 125 A N -0.092 122.647 122.820 -0.135 0.000 1.902 125 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 125 A C 2.512 180.108 177.584 0.019 0.000 1.181 125 A CA 2.056 54.102 52.037 0.015 0.000 0.623 125 A CB -1.029 17.935 19.000 -0.061 0.000 0.818 125 A HN 1.033 nan 8.150 nan 0.000 0.443 126 A N -0.359 122.413 122.820 -0.080 0.000 1.877 126 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 126 A C 2.194 179.760 177.584 -0.031 0.000 1.186 126 A CA 1.593 53.603 52.037 -0.045 0.000 0.620 126 A CB -0.546 18.407 19.000 -0.078 0.000 0.822 126 A HN 0.469 nan 8.150 nan 0.000 0.443 127 L N -1.451 119.704 121.223 -0.113 0.000 2.095 127 L HA -0.127 4.213 4.340 -0.000 0.000 0.204 127 L C 2.738 179.578 176.870 -0.049 0.000 1.080 127 L CA 1.220 56.017 54.840 -0.072 0.000 0.759 127 L CB -0.419 41.574 42.059 -0.111 0.000 0.914 127 L HN 0.451 nan 8.230 nan 0.000 0.439 128 Q N -1.615 118.137 119.800 -0.080 0.000 2.376 128 Q HA -0.021 4.319 4.340 -0.000 0.000 0.206 128 Q C 0.947 176.696 176.000 -0.419 0.000 0.921 128 Q CA 0.825 56.503 55.803 -0.208 0.000 0.911 128 Q CB 0.466 29.069 28.738 -0.226 0.000 1.032 128 Q HN 0.508 nan 8.270 nan 0.000 0.510 129 Y N -1.321 118.984 120.300 0.010 0.000 2.527 129 Y HA 0.237 4.787 4.550 -0.000 0.000 0.247 129 Y C 0.712 176.684 175.900 0.121 0.000 1.138 129 Y CA -0.261 57.869 58.100 0.050 0.000 1.228 129 Y CB 1.203 39.662 38.460 -0.002 0.000 1.252 129 Y HN -0.187 nan 8.280 nan 0.000 0.531 130 S N 1.734 117.551 115.700 0.194 0.000 3.682 130 S HA -0.217 4.253 4.470 -0.000 0.000 0.354 130 S C -0.173 174.569 174.600 0.237 0.000 1.034 130 S CA 0.561 58.879 58.200 0.197 0.000 1.084 130 S CB -1.270 62.055 63.200 0.208 0.000 0.903 130 S HN 0.567 nan 8.310 nan 0.000 0.470 131 D N 0.629 121.098 120.400 0.116 0.000 2.417 131 D HA 0.119 4.759 4.640 -0.000 0.000 0.250 131 D C 1.184 177.510 176.300 0.043 0.000 1.166 131 D CA -0.101 53.901 54.000 0.003 0.000 0.881 131 D CB 0.435 41.198 40.800 -0.060 0.000 1.164 131 D HN 0.362 nan 8.370 nan 0.000 0.467 132 N N 1.928 120.666 118.700 0.063 0.000 2.333 132 N HA -0.074 4.665 4.740 -0.000 0.000 0.178 132 N C 1.492 177.022 175.510 0.032 0.000 1.018 132 N CA 0.634 53.728 53.050 0.073 0.000 0.882 132 N CB 0.063 38.617 38.487 0.113 0.000 0.984 132 N HN 0.415 nan 8.380 nan 0.000 0.434 133 T N 0.738 115.295 114.554 0.005 0.000 2.777 133 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 133 T C 1.930 176.623 174.700 -0.011 0.000 1.040 133 T CA 1.246 63.344 62.100 -0.004 0.000 1.141 133 T CB -0.226 68.632 68.868 -0.017 0.000 0.868 133 T HN 0.286 nan 8.240 nan 0.000 0.444 134 A N 1.595 124.401 122.820 -0.023 0.000 1.902 134 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 134 A C 2.248 179.816 177.584 -0.027 0.000 1.181 134 A CA 2.014 54.028 52.037 -0.037 0.000 0.623 134 A CB -0.706 18.260 19.000 -0.057 0.000 0.818 134 A HN 0.446 nan 8.150 nan 0.000 0.443 135 M N 0.596 120.193 119.600 -0.005 0.000 2.108 135 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 135 M C 1.353 177.662 176.300 0.015 0.000 1.066 135 M CA 2.077 57.383 55.300 0.010 0.000 1.107 135 M CB -0.844 31.778 32.600 0.038 0.000 1.356 135 M HN 0.374 nan 8.290 nan 0.000 0.406 136 N N 0.230 118.940 118.700 0.016 0.000 2.223 136 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 136 N C 1.493 177.007 175.510 0.008 0.000 1.016 136 N CA 1.079 54.139 53.050 0.017 0.000 0.863 136 N CB -0.293 38.204 38.487 0.018 0.000 0.983 136 N HN 0.359 nan 8.380 nan 0.000 0.429 137 K N 0.852 121.250 120.400 -0.004 0.000 2.097 137 K HA 0.058 4.378 4.320 -0.000 0.000 0.205 137 K C 2.123 178.716 176.600 -0.012 0.000 1.050 137 K CA 0.365 56.646 56.287 -0.010 0.000 0.938 137 K CB -0.543 31.944 32.500 -0.022 0.000 0.718 137 K HN 0.262 nan 8.250 nan 0.000 0.442 138 L N 0.530 121.744 121.223 -0.017 0.000 2.017 138 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 138 L C 2.438 179.307 176.870 -0.001 0.000 1.073 138 L CA 1.195 56.024 54.840 -0.019 0.000 0.745 138 L CB -0.567 41.476 42.059 -0.027 0.000 0.894 138 L HN 0.056 nan 8.230 nan 0.000 0.432 139 I N 0.078 120.657 120.570 0.015 0.000 2.226 139 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 139 I C 2.835 178.967 176.117 0.024 0.000 1.100 139 I CA 1.219 62.538 61.300 0.031 0.000 1.374 139 I CB -0.505 37.520 38.000 0.043 0.000 1.057 139 I HN 0.212 nan 8.210 nan 0.000 0.413 140 A N 0.307 123.137 122.820 0.016 0.000 1.902 140 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 140 A C 2.249 179.839 177.584 0.009 0.000 1.181 140 A CA 1.896 53.941 52.037 0.013 0.000 0.623 140 A CB -0.633 18.373 19.000 0.009 0.000 0.818 140 A HN 0.437 nan 8.150 nan 0.000 0.443 141 Q N 0.089 119.890 119.800 0.003 0.000 2.181 141 Q HA -0.057 4.283 4.340 -0.000 0.000 0.205 141 Q C 1.434 177.435 176.000 0.002 0.000 0.980 141 Q CA 1.642 57.444 55.803 -0.001 0.000 0.862 141 Q CB -0.556 28.175 28.738 -0.010 0.000 0.905 141 Q HN 0.639 nan 8.270 nan 0.000 0.429 142 L N -1.398 119.829 121.223 0.006 0.000 2.592 142 L HA 0.305 4.645 4.340 -0.000 0.000 0.227 142 L C 1.080 177.967 176.870 0.029 0.000 1.127 142 L CA 0.354 55.203 54.840 0.014 0.000 0.884 142 L CB 0.018 42.087 42.059 0.016 0.000 1.065 142 L HN 0.465 nan 8.230 nan 0.000 0.457 143 G N -0.284 108.531 108.800 0.026 0.000 2.131 143 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.223 143 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.223 143 G C 0.508 175.429 174.900 0.034 0.000 0.990 143 G CA -0.086 45.031 45.100 0.029 0.000 0.671 143 G HN 0.841 nan 8.290 nan 0.000 0.521 144 G N -1.754 107.069 108.800 0.038 0.000 2.479 144 G HA2 0.319 4.278 3.960 -0.000 0.000 0.686 144 G HA3 0.319 4.278 3.960 -0.000 0.000 0.686 144 G C -1.163 173.773 174.900 0.059 0.000 1.295 144 G CA 0.141 45.267 45.100 0.042 0.000 0.922 144 G HN 0.450 nan 8.290 nan 0.000 0.582 145 P HA -0.059 nan 4.420 nan 0.000 0.216 145 P C 2.068 179.432 177.300 0.107 0.000 1.150 145 P CA 2.333 65.484 63.100 0.085 0.000 0.843 145 P CB -0.095 31.640 31.700 0.060 0.000 0.787 146 G N -0.534 108.315 108.800 0.083 0.000 2.448 146 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 146 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 146 G C 1.739 176.704 174.900 0.108 0.000 1.127 146 G CA 0.844 45.998 45.100 0.090 0.000 0.766 146 G HN 0.379 nan 8.290 nan 0.000 0.552 147 G N 0.348 109.206 108.800 0.097 0.000 2.422 147 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.218 147 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.218 147 G C 1.702 176.687 174.900 0.141 0.000 1.140 147 G CA 1.117 46.278 45.100 0.101 0.000 0.775 147 G HN 0.328 nan 8.290 nan 0.000 0.545 148 V N 0.963 120.976 119.914 0.165 0.000 2.323 148 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 148 V C 3.092 179.356 176.094 0.283 0.000 1.041 148 V CA 2.249 64.682 62.300 0.221 0.000 1.025 148 V CB -1.053 30.933 31.823 0.271 0.000 0.656 148 V HN 0.346 nan 8.190 nan 0.000 0.451 149 T N 0.787 115.540 114.554 0.332 0.000 2.720 149 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 149 T C 2.092 176.905 174.700 0.188 0.000 1.037 149 T CA 1.699 64.004 62.100 0.341 0.000 1.144 149 T CB -0.474 68.543 68.868 0.249 0.000 0.864 149 T HN 0.567 nan 8.240 nan 0.000 0.444 150 A N 1.077 123.990 122.820 0.155 0.000 1.933 150 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 150 A C 2.008 179.658 177.584 0.110 0.000 1.175 150 A CA 1.425 53.529 52.037 0.112 0.000 0.628 150 A CB -0.940 18.123 19.000 0.106 0.000 0.814 150 A HN 0.507 nan 8.150 nan 0.000 0.444 151 F N 1.086 121.039 119.950 0.004 0.000 2.146 151 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 151 F C 2.457 178.219 175.800 -0.063 0.000 1.096 151 F CA 0.965 58.949 58.000 -0.028 0.000 1.275 151 F CB -0.574 38.402 39.000 -0.040 0.000 1.008 151 F HN 0.252 nan 8.300 nan 0.000 0.480 152 A N 1.303 123.986 122.820 -0.228 0.000 1.892 152 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 152 A C 2.353 179.788 177.584 -0.248 0.000 1.188 152 A CA 1.861 53.689 52.037 -0.349 0.000 0.631 152 A CB -0.712 18.141 19.000 -0.245 0.000 0.822 152 A HN 0.374 nan 8.150 nan 0.000 0.447 153 R N -0.497 119.938 120.500 -0.109 0.000 2.096 153 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 153 R C 2.348 178.579 176.300 -0.116 0.000 1.127 153 R CA 1.358 57.416 56.100 -0.070 0.000 0.968 153 R CB -1.222 29.072 30.300 -0.010 0.000 0.861 153 R HN 0.550 nan 8.270 nan 0.000 0.440 154 A N 1.683 124.408 122.820 -0.157 0.000 2.019 154 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 154 A C 1.976 179.428 177.584 -0.219 0.000 1.164 154 A CA 1.230 53.178 52.037 -0.149 0.000 0.644 154 A CB -0.481 18.462 19.000 -0.095 0.000 0.805 154 A HN 0.463 nan 8.150 nan 0.000 0.449 155 I N -5.619 114.732 120.570 -0.365 0.000 3.914 155 I HA 0.557 4.727 4.170 -0.000 0.000 0.333 155 I C 0.969 176.972 176.117 -0.189 0.000 1.449 155 I CA 0.464 61.578 61.300 -0.310 0.000 1.135 155 I CB 0.082 37.789 38.000 -0.487 0.000 1.073 155 I HN 0.277 nan 8.210 nan 0.000 0.401 156 G N 1.321 110.035 108.800 -0.143 0.000 2.159 156 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.227 156 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.227 156 G C -0.211 174.651 174.900 -0.063 0.000 0.986 156 G CA 0.191 45.242 45.100 -0.082 0.000 0.651 156 G HN 0.545 nan 8.290 nan 0.000 0.523 157 D N 0.911 121.262 120.400 -0.082 0.000 2.380 157 D HA 0.408 5.048 4.640 -0.000 0.000 0.230 157 D C 1.051 177.357 176.300 0.010 0.000 1.154 157 D CA -0.350 53.632 54.000 -0.031 0.000 0.859 157 D CB 0.602 41.374 40.800 -0.047 0.000 1.045 157 D HN 0.255 nan 8.370 nan 0.000 0.495 158 E N 2.029 122.242 120.200 0.022 0.000 2.463 158 E HA 0.044 4.394 4.350 -0.000 0.000 0.193 158 E C 0.672 177.301 176.600 0.049 0.000 1.041 158 E CA 0.213 56.631 56.400 0.030 0.000 0.879 158 E CB 0.842 30.550 29.700 0.013 0.000 0.997 158 E HN 0.432 nan 8.360 nan 0.000 0.478 159 T N 0.101 114.700 114.554 0.076 0.000 3.056 159 T HA 0.071 4.421 4.350 -0.000 0.000 0.243 159 T C 0.443 175.204 174.700 0.101 0.000 0.995 159 T CA -0.434 61.707 62.100 0.068 0.000 1.091 159 T CB 0.018 68.918 68.868 0.054 0.000 0.990 159 T HN 0.112 nan 8.240 nan 0.000 0.464 160 F N 5.136 125.087 119.950 0.001 0.000 2.635 160 F HA 0.149 4.676 4.527 -0.000 0.000 0.379 160 F C 0.591 176.400 175.800 0.016 0.000 1.094 160 F CA -0.201 57.808 58.000 0.015 0.000 1.300 160 F CB 0.424 39.443 39.000 0.031 0.000 1.035 160 F HN 0.069 nan 8.300 nan 0.000 0.581 161 R N 5.952 126.163 120.500 -0.483 0.000 2.548 161 R HA 0.673 5.013 4.340 -0.000 0.000 0.280 161 R C -2.396 173.547 176.300 -0.596 0.000 1.061 161 R CA -1.226 54.674 56.100 -0.334 0.000 0.915 161 R CB 1.423 31.639 30.300 -0.139 0.000 1.210 161 R HN 0.652 nan 8.270 nan 0.000 0.442 162 L N 2.409 123.465 121.223 -0.277 0.000 2.313 162 L HA 0.417 4.757 4.340 -0.000 0.000 0.283 162 L C -0.287 176.569 176.870 -0.023 0.000 1.013 162 L CA 0.111 54.871 54.840 -0.133 0.000 0.816 162 L CB 1.740 43.846 42.059 0.079 0.000 1.236 162 L HN 0.823 nan 8.230 nan 0.000 0.419 163 D N 3.163 123.541 120.400 -0.036 0.000 2.482 163 D HA 0.186 4.825 4.640 -0.000 0.000 0.251 163 D C 0.241 176.543 176.300 0.003 0.000 1.073 163 D CA 0.230 54.222 54.000 -0.014 0.000 0.892 163 D CB 1.065 41.845 40.800 -0.033 0.000 1.202 163 D HN 0.430 nan 8.370 nan 0.000 0.496 164 R N 0.469 120.973 120.500 0.006 0.000 2.888 164 R HA 0.416 4.756 4.340 -0.000 0.000 0.264 164 R C 0.017 176.334 176.300 0.028 0.000 1.045 164 R CA -0.534 55.576 56.100 0.016 0.000 0.962 164 R CB 1.847 32.153 30.300 0.011 0.000 1.210 164 R HN -0.058 nan 8.270 nan 0.000 0.479 165 T N -1.643 112.929 114.554 0.030 0.000 2.849 165 T HA 0.283 4.633 4.350 -0.000 0.000 0.276 165 T C 0.079 174.802 174.700 0.038 0.000 0.971 165 T CA -0.963 61.158 62.100 0.036 0.000 0.949 165 T CB 0.756 69.643 68.868 0.031 0.000 1.093 165 T HN 0.247 nan 8.240 nan 0.000 0.545 166 E N 2.105 122.330 120.200 0.042 0.000 2.338 166 E HA 0.210 4.560 4.350 -0.000 0.000 0.272 166 E C -1.619 175.006 176.600 0.042 0.000 1.029 166 E CA -2.094 54.334 56.400 0.048 0.000 0.872 166 E CB 1.149 30.882 29.700 0.056 0.000 1.015 166 E HN 0.523 nan 8.360 nan 0.000 0.417 167 P HA 0.015 nan 4.420 nan 0.000 0.267 167 P C 0.913 178.238 177.300 0.043 0.000 1.289 167 P CA 0.408 63.538 63.100 0.049 0.000 0.866 167 P CB 0.187 31.917 31.700 0.050 0.000 1.309 168 T N -1.455 113.120 114.554 0.036 0.000 3.072 168 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 168 T C 1.637 176.356 174.700 0.031 0.000 1.127 168 T CA 0.572 62.691 62.100 0.032 0.000 1.107 168 T CB -1.207 67.676 68.868 0.025 0.000 0.910 168 T HN 0.093 nan 8.240 nan 0.000 0.513 169 L N -0.525 120.718 121.223 0.033 0.000 2.551 169 L HA 0.319 4.659 4.340 -0.000 0.000 0.228 169 L C 1.303 178.195 176.870 0.036 0.000 1.153 169 L CA 1.017 55.873 54.840 0.027 0.000 0.851 169 L CB -0.875 41.201 42.059 0.029 0.000 0.959 169 L HN 0.061 nan 8.230 nan 0.000 0.451 170 N N 0.011 118.739 118.700 0.048 0.000 2.268 170 N HA 0.008 4.748 4.740 -0.000 0.000 0.204 170 N C 1.332 176.884 175.510 0.071 0.000 1.124 170 N CA 0.897 53.983 53.050 0.060 0.000 0.838 170 N CB 0.130 38.653 38.487 0.060 0.000 0.994 170 N HN 0.631 nan 8.380 nan 0.000 0.489 171 T N -1.480 113.113 114.554 0.064 0.000 2.881 171 T HA -0.017 4.333 4.350 -0.000 0.000 0.270 171 T C 1.295 176.079 174.700 0.139 0.000 1.068 171 T CA 0.839 62.995 62.100 0.093 0.000 1.131 171 T CB -0.199 68.710 68.868 0.069 0.000 0.871 171 T HN 0.226 nan 8.240 nan 0.000 0.479 172 A N 0.777 123.638 122.820 0.069 0.000 2.745 172 A HA -0.136 4.184 4.320 -0.000 0.000 0.296 172 A C 0.330 177.820 177.584 -0.157 0.000 1.500 172 A CA 0.611 52.658 52.037 0.017 0.000 0.766 172 A CB -2.728 16.335 19.000 0.106 0.000 1.030 172 A HN 0.746 nan 8.150 nan 0.000 0.489 173 I N 0.610 121.084 120.570 -0.160 0.000 2.533 173 I HA 0.213 4.383 4.170 -0.000 0.000 0.284 173 I C -1.700 174.181 176.117 -0.394 0.000 1.109 173 I CA -1.815 59.282 61.300 -0.338 0.000 1.412 173 I CB 0.524 38.458 38.000 -0.111 0.000 1.396 173 I HN 0.125 nan 8.210 nan 0.000 0.543 174 P HA 0.039 nan 4.420 nan 0.000 0.264 174 P C 0.844 178.001 177.300 -0.238 0.000 1.193 174 P CA 0.625 63.501 63.100 -0.374 0.000 0.763 174 P CB 0.618 32.102 31.700 -0.360 0.000 0.810 175 G N 2.049 110.724 108.800 -0.208 0.000 2.225 175 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 175 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 175 G C 0.168 174.987 174.900 -0.135 0.000 0.988 175 G CA 0.049 45.054 45.100 -0.158 0.000 0.625 175 G HN 0.644 nan 8.290 nan 0.000 0.527 176 D N 1.424 121.740 120.400 -0.140 0.000 2.317 176 D HA 0.434 5.074 4.640 -0.000 0.000 0.252 176 D C -0.198 176.037 176.300 -0.109 0.000 1.174 176 D CA -1.630 52.306 54.000 -0.108 0.000 0.866 176 D CB 1.440 42.182 40.800 -0.097 0.000 1.127 176 D HN 0.199 nan 8.370 nan 0.000 0.467 177 P HA 0.015 nan 4.420 nan 0.000 0.236 177 P C 0.107 177.349 177.300 -0.096 0.000 1.177 177 P CA 0.048 63.089 63.100 -0.098 0.000 0.773 177 P CB 0.430 32.081 31.700 -0.081 0.000 0.878 178 R N 1.782 122.233 120.500 -0.082 0.000 2.570 178 R HA 0.025 4.365 4.340 -0.000 0.000 0.277 178 R C 0.259 176.501 176.300 -0.097 0.000 1.039 178 R CA 0.198 56.251 56.100 -0.080 0.000 1.065 178 R CB -0.355 29.913 30.300 -0.054 0.000 0.964 178 R HN 0.129 nan 8.270 nan 0.000 0.428 179 D N 0.445 120.766 120.400 -0.132 0.000 2.723 179 D HA -0.159 4.481 4.640 -0.000 0.000 0.236 179 D C -0.181 176.021 176.300 -0.164 0.000 1.138 179 D CA 1.708 55.611 54.000 -0.160 0.000 0.676 179 D CB -1.030 39.724 40.800 -0.078 0.000 1.069 179 D HN 0.738 nan 8.370 nan 0.000 0.430 180 T N -3.812 110.622 114.554 -0.200 0.000 2.930 180 T HA 0.750 5.100 4.350 -0.000 0.000 0.290 180 T C 0.001 174.578 174.700 -0.206 0.000 1.052 180 T CA -0.461 61.538 62.100 -0.168 0.000 1.017 180 T CB 3.572 72.359 68.868 -0.136 0.000 1.137 180 T HN 0.048 nan 8.240 nan 0.000 0.511 181 T N 0.028 114.490 114.554 -0.154 0.000 2.731 181 T HA 0.689 5.039 4.350 -0.000 0.000 0.300 181 T C -0.997 173.643 174.700 -0.100 0.000 1.283 181 T CA -0.260 61.785 62.100 -0.091 0.000 1.005 181 T CB 1.381 70.262 68.868 0.022 0.000 1.420 181 T HN 1.226 nan 8.240 nan 0.000 0.503 182 T N 0.550 115.083 114.554 -0.036 0.000 2.929 182 T HA 0.562 4.912 4.350 -0.000 0.000 0.284 182 T C -2.097 172.594 174.700 -0.014 0.000 1.014 182 T CA -1.732 60.367 62.100 -0.000 0.000 1.051 182 T CB 1.285 70.171 68.868 0.030 0.000 1.028 182 T HN 0.269 nan 8.240 nan 0.000 0.485 183 P HA -0.104 nan 4.420 nan 0.000 0.216 183 P C 1.673 179.029 177.300 0.093 0.000 1.153 183 P CA 0.880 64.029 63.100 0.083 0.000 0.858 183 P CB 0.079 31.829 31.700 0.084 0.000 0.789 184 R N -0.125 120.416 120.500 0.069 0.000 2.083 184 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 184 R C 2.087 178.420 176.300 0.055 0.000 1.137 184 R CA 1.893 58.027 56.100 0.055 0.000 0.951 184 R CB -0.912 29.412 30.300 0.041 0.000 0.851 184 R HN 0.073 nan 8.270 nan 0.000 0.434 185 A N 0.660 123.514 122.820 0.057 0.000 1.902 185 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 185 A C 2.076 179.710 177.584 0.084 0.000 1.181 185 A CA 1.583 53.657 52.037 0.062 0.000 0.623 185 A CB -0.445 18.596 19.000 0.069 0.000 0.818 185 A HN 0.430 nan 8.150 nan 0.000 0.443 186 M N -0.091 119.581 119.600 0.119 0.000 2.254 186 M HA 0.101 4.581 4.480 -0.000 0.000 0.265 186 M C 2.086 178.456 176.300 0.117 0.000 1.066 186 M CA 1.414 56.810 55.300 0.161 0.000 1.123 186 M CB -0.504 32.259 32.600 0.272 0.000 1.388 186 M HN 0.368 nan 8.290 nan 0.000 0.425 187 A N -0.641 122.237 122.820 0.097 0.000 1.898 187 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 187 A C 2.067 179.667 177.584 0.027 0.000 1.181 187 A CA 1.898 53.967 52.037 0.054 0.000 0.620 187 A CB -0.865 18.161 19.000 0.044 0.000 0.819 187 A HN 0.571 nan 8.150 nan 0.000 0.442 188 Q N -0.266 119.551 119.800 0.028 0.000 2.050 188 Q HA -0.123 4.216 4.340 -0.000 0.000 0.202 188 Q C 2.018 178.019 176.000 0.002 0.000 0.980 188 Q CA 2.686 58.495 55.803 0.010 0.000 0.840 188 Q CB -1.001 27.744 28.738 0.011 0.000 0.898 188 Q HN 0.533 nan 8.270 nan 0.000 0.424 189 T N 0.811 115.372 114.554 0.012 0.000 2.777 189 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 189 T C 1.561 176.266 174.700 0.007 0.000 1.040 189 T CA 1.148 63.244 62.100 -0.006 0.000 1.141 189 T CB -0.365 68.497 68.868 -0.011 0.000 0.868 189 T HN 0.243 nan 8.240 nan 0.000 0.444 190 L N 1.401 122.640 121.223 0.026 0.000 2.083 190 L HA 0.028 4.368 4.340 -0.000 0.000 0.209 190 L C 2.478 179.347 176.870 -0.003 0.000 1.083 190 L CA 1.665 56.521 54.840 0.025 0.000 0.752 190 L CB -0.520 41.558 42.059 0.032 0.000 0.899 190 L HN 0.085 nan 8.230 nan 0.000 0.433 191 R N -1.206 119.282 120.500 -0.020 0.000 2.073 191 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 191 R C 2.189 178.468 176.300 -0.034 0.000 1.134 191 R CA 1.576 57.651 56.100 -0.042 0.000 0.952 191 R CB -0.178 30.096 30.300 -0.043 0.000 0.850 191 R HN 0.457 nan 8.270 nan 0.000 0.433 192 Q N 0.460 120.246 119.800 -0.023 0.000 2.124 192 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 192 Q C 2.269 178.257 176.000 -0.019 0.000 0.977 192 Q CA 1.301 57.089 55.803 -0.024 0.000 0.850 192 Q CB -0.134 28.589 28.738 -0.025 0.000 0.901 192 Q HN 0.445 nan 8.270 nan 0.000 0.429 193 L N 0.170 121.396 121.223 0.005 0.000 2.109 193 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 193 L C 2.393 179.279 176.870 0.026 0.000 1.086 193 L CA 1.692 56.556 54.840 0.040 0.000 0.760 193 L CB -0.422 41.685 42.059 0.080 0.000 0.910 193 L HN 0.316 nan 8.230 nan 0.000 0.437 194 T N -4.336 110.229 114.554 0.018 0.000 3.015 194 T HA 0.185 4.535 4.350 -0.000 0.000 0.250 194 T C 1.474 176.191 174.700 0.028 0.000 1.057 194 T CA 0.073 62.200 62.100 0.044 0.000 1.066 194 T CB 0.250 69.162 68.868 0.073 0.000 0.959 194 T HN 0.169 nan 8.240 nan 0.000 0.488 195 L N -0.186 121.017 121.223 -0.033 0.000 2.803 195 L HA 0.506 4.846 4.340 -0.000 0.000 0.246 195 L C 1.651 178.436 176.870 -0.142 0.000 1.100 195 L CA -0.092 54.715 54.840 -0.055 0.000 0.919 195 L CB 0.243 42.266 42.059 -0.061 0.000 1.285 195 L HN 0.386 nan 8.230 nan 0.000 0.522 196 G N -1.516 107.185 108.800 -0.164 0.000 2.782 196 G HA2 0.238 4.198 3.960 -0.000 0.000 0.201 196 G HA3 0.238 4.198 3.960 -0.000 0.000 0.201 196 G C -0.140 174.489 174.900 -0.452 0.000 1.374 196 G CA -0.241 44.728 45.100 -0.218 0.000 1.039 196 G HN 0.169 nan 8.290 nan 0.000 0.576 197 H N -0.103 118.976 119.070 0.015 0.000 2.492 197 H HA 0.346 4.902 4.556 -0.000 0.000 0.264 197 H C 1.700 177.041 175.328 0.021 0.000 1.150 197 H CA 0.243 56.302 56.048 0.018 0.000 0.962 197 H CB 0.715 30.484 29.762 0.012 0.000 1.766 197 H HN 0.436 nan 8.280 nan 0.000 0.589 198 A N 0.634 123.492 122.820 0.064 0.000 1.972 198 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 198 A C 1.101 178.753 177.584 0.113 0.000 1.169 198 A CA 0.818 52.890 52.037 0.058 0.000 0.635 198 A CB 0.063 19.073 19.000 0.016 0.000 0.810 198 A HN 0.227 nan 8.150 nan 0.000 0.446 199 L N -1.698 119.588 121.223 0.105 0.000 2.322 199 L HA 0.578 4.918 4.340 -0.000 0.000 0.269 199 L C 0.941 177.866 176.870 0.092 0.000 1.012 199 L CA -0.952 53.954 54.840 0.109 0.000 0.815 199 L CB 1.501 43.613 42.059 0.088 0.000 1.295 199 L HN 0.248 nan 8.230 nan 0.000 0.438 200 G N -0.295 108.551 108.800 0.077 0.000 2.614 200 G HA2 0.021 3.981 3.960 -0.000 0.000 0.239 200 G HA3 0.021 3.981 3.960 -0.000 0.000 0.239 200 G C 0.585 175.515 174.900 0.051 0.000 1.240 200 G CA -0.147 44.995 45.100 0.069 0.000 0.842 200 G HN 0.891 nan 8.290 nan 0.000 0.584 201 E N 0.055 120.291 120.200 0.060 0.000 2.070 201 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 201 E C 2.389 178.985 176.600 -0.007 0.000 1.004 201 E CA 1.914 58.337 56.400 0.038 0.000 0.805 201 E CB -0.109 29.619 29.700 0.048 0.000 0.744 201 E HN 0.514 nan 8.360 nan 0.000 0.451 202 T N 0.479 115.023 114.554 -0.017 0.000 2.788 202 T HA -0.154 4.195 4.350 -0.000 0.000 0.268 202 T C 1.753 176.404 174.700 -0.082 0.000 1.044 202 T CA 1.476 63.546 62.100 -0.050 0.000 1.139 202 T CB -0.147 68.695 68.868 -0.045 0.000 0.867 202 T HN 0.176 nan 8.240 nan 0.000 0.454 203 Q N 0.649 120.415 119.800 -0.056 0.000 2.079 203 Q HA 0.077 4.417 4.340 -0.000 0.000 0.200 203 Q C 2.327 178.284 176.000 -0.071 0.000 0.974 203 Q CA 1.063 56.824 55.803 -0.070 0.000 0.840 203 Q CB -0.252 28.475 28.738 -0.018 0.000 0.898 203 Q HN 0.405 nan 8.270 nan 0.000 0.430 204 R N 0.267 120.745 120.500 -0.036 0.000 2.083 204 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 204 R C 2.032 178.300 176.300 -0.053 0.000 1.137 204 R CA 1.517 57.601 56.100 -0.027 0.000 0.951 204 R CB -0.389 29.892 30.300 -0.032 0.000 0.851 204 R HN 0.289 nan 8.270 nan 0.000 0.434 205 A N 0.487 123.260 122.820 -0.078 0.000 1.933 205 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 205 A C 2.069 179.538 177.584 -0.190 0.000 1.175 205 A CA 1.674 53.647 52.037 -0.107 0.000 0.628 205 A CB -0.568 18.370 19.000 -0.103 0.000 0.814 205 A HN 0.506 nan 8.150 nan 0.000 0.444 206 Q N -0.604 119.029 119.800 -0.278 0.000 2.079 206 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 206 Q C 1.842 177.477 176.000 -0.609 0.000 0.974 206 Q CA 1.708 57.174 55.803 -0.561 0.000 0.840 206 Q CB -0.519 27.809 28.738 -0.684 0.000 0.898 206 Q HN 0.491 nan 8.270 nan 0.000 0.430 207 L N -0.518 120.547 121.223 -0.263 0.000 2.012 207 L HA -0.118 4.221 4.340 -0.000 0.000 0.210 207 L C 2.128 179.048 176.870 0.083 0.000 1.073 207 L CA 1.616 56.478 54.840 0.036 0.000 0.748 207 L CB -0.820 41.301 42.059 0.105 0.000 0.891 207 L HN 0.176 nan 8.230 nan 0.000 0.431 208 V N -0.751 119.180 119.914 0.029 0.000 2.343 208 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 208 V C 2.494 178.606 176.094 0.030 0.000 1.051 208 V CA 2.204 64.555 62.300 0.084 0.000 1.036 208 V CB -1.007 30.863 31.823 0.079 0.000 0.654 208 V HN 0.552 nan 8.190 nan 0.000 0.451 209 T N -1.198 113.307 114.554 -0.081 0.000 2.665 209 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 209 T C 1.564 176.298 174.700 0.056 0.000 1.035 209 T CA 1.892 63.939 62.100 -0.089 0.000 1.151 209 T CB -0.340 68.399 68.868 -0.216 0.000 0.862 209 T HN 0.510 nan 8.240 nan 0.000 0.438 210 W N 1.299 122.608 121.300 0.015 0.000 2.355 210 W HA 0.059 4.719 4.660 -0.000 0.000 0.309 210 W C 2.190 178.722 176.519 0.020 0.000 1.206 210 W CA 0.316 57.672 57.345 0.018 0.000 1.284 210 W CB -1.402 28.072 29.460 0.024 0.000 1.145 210 W HN 0.284 nan 8.180 nan 0.000 0.502 211 L N 0.162 121.553 121.223 0.279 0.000 2.042 211 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 211 L C 2.371 179.329 176.870 0.146 0.000 1.076 211 L CA 1.489 56.442 54.840 0.188 0.000 0.749 211 L CB -0.835 41.339 42.059 0.191 0.000 0.893 211 L HN -0.081 nan 8.230 nan 0.000 0.432 212 K N -0.227 120.252 120.400 0.132 0.000 2.211 212 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 212 K C 1.763 178.400 176.600 0.062 0.000 1.050 212 K CA 1.036 57.376 56.287 0.088 0.000 0.945 212 K CB -0.230 32.279 32.500 0.016 0.000 0.732 212 K HN 0.374 nan 8.250 nan 0.000 0.451 213 G N 1.043 109.889 108.800 0.076 0.000 3.233 213 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.227 213 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.227 213 G C 0.117 175.015 174.900 -0.002 0.000 1.175 213 G CA -0.417 44.713 45.100 0.051 0.000 0.781 213 G HN 0.161 nan 8.290 nan 0.000 0.542 214 N N 0.921 119.622 118.700 0.001 0.000 2.407 214 N HA 0.030 4.770 4.740 -0.000 0.000 0.250 214 N C 1.709 177.152 175.510 -0.112 0.000 1.236 214 N CA 1.028 54.039 53.050 -0.065 0.000 0.879 214 N CB 1.074 39.553 38.487 -0.014 0.000 1.088 214 N HN 0.048 nan 8.380 nan 0.000 0.450 215 T N -2.002 112.420 114.554 -0.220 0.000 3.044 215 T HA -0.009 4.341 4.350 -0.000 0.000 0.250 215 T C 1.271 175.914 174.700 -0.095 0.000 1.081 215 T CA 0.797 62.785 62.100 -0.186 0.000 1.040 215 T CB -0.474 68.195 68.868 -0.331 0.000 0.962 215 T HN 0.568 nan 8.240 nan 0.000 0.506 216 T N -2.002 112.507 114.554 -0.076 0.000 3.105 216 T HA 0.406 4.756 4.350 -0.000 0.000 0.253 216 T C 1.729 176.418 174.700 -0.019 0.000 1.047 216 T CA 0.270 62.352 62.100 -0.029 0.000 0.944 216 T CB 0.047 68.909 68.868 -0.010 0.000 1.016 216 T HN 0.368 nan 8.240 nan 0.000 0.544 217 G N 0.216 109.005 108.800 -0.019 0.000 3.159 217 G HA2 0.472 4.432 3.960 -0.000 0.000 0.232 217 G HA3 0.472 4.432 3.960 -0.000 0.000 0.232 217 G C 1.464 176.358 174.900 -0.011 0.000 1.116 217 G CA 0.243 45.336 45.100 -0.012 0.000 0.767 217 G HN 0.564 nan 8.290 nan 0.000 0.547 218 A N 0.829 123.643 122.820 -0.010 0.000 2.070 218 A HA 0.336 4.656 4.320 -0.000 0.000 0.220 218 A C 2.395 179.968 177.584 -0.019 0.000 1.159 218 A CA 1.893 53.924 52.037 -0.011 0.000 0.656 218 A CB -0.179 18.816 19.000 -0.009 0.000 0.800 218 A HN 0.665 nan 8.150 nan 0.000 0.453 219 A N -1.383 121.424 122.820 -0.022 0.000 2.308 219 A HA 0.464 4.784 4.320 -0.000 0.000 0.217 219 A C 1.615 179.176 177.584 -0.037 0.000 1.216 219 A CA 0.844 52.864 52.037 -0.029 0.000 0.864 219 A CB -0.048 18.938 19.000 -0.024 0.000 0.902 219 A HN 0.389 nan 8.150 nan 0.000 0.499 220 S N -0.710 114.969 115.700 -0.035 0.000 4.213 220 S HA 0.333 4.803 4.470 -0.000 0.000 0.198 220 S C 1.467 176.039 174.600 -0.048 0.000 0.970 220 S CA -0.054 58.119 58.200 -0.045 0.000 1.707 220 S CB -0.427 62.748 63.200 -0.042 0.000 0.685 220 S HN 0.292 nan 8.310 nan 0.000 0.736 221 I N 1.800 122.343 120.570 -0.044 0.000 2.194 221 I HA -0.212 3.957 4.170 -0.000 0.000 0.246 221 I C 2.785 178.887 176.117 -0.025 0.000 1.093 221 I CA 1.304 62.582 61.300 -0.037 0.000 1.355 221 I CB -0.296 37.688 38.000 -0.026 0.000 1.046 221 I HN 0.385 nan 8.210 nan 0.000 0.413 222 R N 1.118 121.611 120.500 -0.011 0.000 2.105 222 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 222 R C 2.240 178.515 176.300 -0.041 0.000 1.135 222 R CA 1.600 57.697 56.100 -0.005 0.000 0.967 222 R CB -0.243 30.065 30.300 0.013 0.000 0.861 222 R HN 0.390 nan 8.270 nan 0.000 0.442 223 A N -0.285 122.506 122.820 -0.047 0.000 2.125 223 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 223 A C 1.907 179.441 177.584 -0.083 0.000 1.156 223 A CA 1.455 53.455 52.037 -0.061 0.000 0.671 223 A CB -0.399 18.569 19.000 -0.054 0.000 0.794 223 A HN 0.542 nan 8.150 nan 0.000 0.459 224 G N -1.249 107.499 108.800 -0.087 0.000 3.088 224 G HA2 0.435 4.395 3.960 -0.000 0.000 0.217 224 G HA3 0.435 4.395 3.960 -0.000 0.000 0.217 224 G C 0.313 175.121 174.900 -0.152 0.000 1.159 224 G CA -0.192 44.845 45.100 -0.105 0.000 0.760 224 G HN 0.347 nan 8.290 nan 0.000 0.550 225 L N 0.229 121.339 121.223 -0.188 0.000 2.322 225 L HA 0.433 4.773 4.340 -0.000 0.000 0.269 225 L C -2.334 174.237 176.870 -0.497 0.000 1.012 225 L CA -2.384 52.238 54.840 -0.363 0.000 0.815 225 L CB 1.997 43.918 42.059 -0.230 0.000 1.295 225 L HN -0.210 nan 8.230 nan 0.000 0.438 226 P HA -0.028 nan 4.420 nan 0.000 0.264 226 P C 0.652 177.650 177.300 -0.503 0.000 1.183 226 P CA 0.042 62.690 63.100 -0.752 0.000 0.763 226 P CB 0.507 31.518 31.700 -1.149 0.000 0.807 227 T N -1.911 112.498 114.554 -0.243 0.000 3.035 227 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 227 T C 1.558 176.255 174.700 -0.005 0.000 1.109 227 T CA 1.132 63.174 62.100 -0.097 0.000 1.119 227 T CB -0.811 68.018 68.868 -0.064 0.000 0.900 227 T HN 0.404 nan 8.240 nan 0.000 0.503 228 S N -0.780 114.930 115.700 0.018 0.000 2.481 228 S HA 0.031 4.501 4.470 -0.000 0.000 0.231 228 S C 0.346 175.150 174.600 0.340 0.000 0.996 228 S CA -0.531 57.769 58.200 0.166 0.000 0.942 228 S CB -0.690 62.631 63.200 0.203 0.000 0.768 228 S HN 0.567 nan 8.310 nan 0.000 0.520 229 W N 2.349 123.674 121.300 0.042 0.000 2.184 229 W HA 0.512 5.172 4.660 -0.000 0.000 0.338 229 W C 0.261 176.835 176.519 0.091 0.000 1.257 229 W CA -1.384 56.004 57.345 0.071 0.000 1.243 229 W CB -0.377 29.122 29.460 0.065 0.000 1.122 229 W HN -0.124 nan 8.180 nan 0.000 0.585 230 T N 2.385 117.153 114.554 0.357 0.000 2.767 230 T HA 0.497 4.847 4.350 -0.000 0.000 0.288 230 T C -0.488 174.459 174.700 0.412 0.000 0.963 230 T CA -0.429 61.843 62.100 0.287 0.000 1.019 230 T CB 0.870 69.834 68.868 0.159 0.000 0.923 230 T HN 0.080 nan 8.240 nan 0.000 0.468 231 V N 2.434 122.533 119.914 0.308 0.000 2.656 231 V HA 0.801 4.921 4.120 -0.000 0.000 0.307 231 V C 0.458 176.711 176.094 0.265 0.000 1.051 231 V CA -0.919 61.556 62.300 0.292 0.000 0.893 231 V CB 2.115 34.050 31.823 0.186 0.000 0.999 231 V HN 0.999 nan 8.190 nan 0.000 0.426 232 G N 3.118 112.107 108.800 0.315 0.000 2.478 232 G HA2 0.741 4.701 3.960 -0.000 0.000 0.317 232 G HA3 0.741 4.701 3.960 -0.000 0.000 0.317 232 G C -1.335 173.653 174.900 0.147 0.000 1.259 232 G CA -0.286 44.958 45.100 0.241 0.000 0.933 232 G HN 0.777 nan 8.290 nan 0.000 0.478 233 D N 0.453 120.912 120.400 0.099 0.000 2.599 233 D HA 0.537 5.177 4.640 -0.000 0.000 0.252 233 D C -1.361 174.966 176.300 0.045 0.000 1.232 233 D CA -0.901 53.133 54.000 0.057 0.000 0.819 233 D CB 2.583 43.402 40.800 0.031 0.000 1.401 233 D HN 0.270 nan 8.370 nan 0.000 0.429 234 K N 0.614 121.029 120.400 0.026 0.000 2.507 234 K HA 0.411 4.731 4.320 -0.000 0.000 0.252 234 K C -0.690 175.907 176.600 -0.006 0.000 0.943 234 K CA -0.338 55.962 56.287 0.022 0.000 0.808 234 K CB 1.433 33.961 32.500 0.046 0.000 1.142 234 K HN 0.585 nan 8.250 nan 0.000 0.426 235 T N -0.033 114.518 114.554 -0.005 0.000 2.847 235 T HA 0.818 5.168 4.350 -0.000 0.000 0.279 235 T C 0.372 175.072 174.700 -0.001 0.000 0.984 235 T CA -0.651 61.437 62.100 -0.020 0.000 0.988 235 T CB 1.523 70.383 68.868 -0.013 0.000 1.040 235 T HN 0.565 nan 8.240 nan 0.000 0.528 236 G N -0.119 108.677 108.800 -0.006 0.000 2.706 236 G HA2 0.597 4.557 3.960 -0.000 0.000 0.297 236 G HA3 0.597 4.557 3.960 -0.000 0.000 0.297 236 G C -1.056 173.865 174.900 0.035 0.000 1.403 236 G CA -0.778 44.340 45.100 0.030 0.000 0.954 236 G HN 1.206 nan 8.290 nan 0.000 0.500 237 S N -0.485 115.240 115.700 0.041 0.000 2.546 237 S HA 0.953 5.422 4.470 -0.000 0.000 0.274 237 S C -0.166 174.463 174.600 0.048 0.000 1.121 237 S CA -0.198 58.025 58.200 0.038 0.000 0.887 237 S CB 2.105 65.304 63.200 -0.002 0.000 1.094 237 S HN 2.048 nan 8.310 nan 0.000 0.474 241 Y N 0.684 120.978 120.300 -0.010 0.000 3.825 241 Y HA -0.125 4.425 4.550 -0.000 0.000 0.221 241 Y C 1.278 177.160 175.900 -0.030 0.000 1.195 241 Y CA 1.508 59.593 58.100 -0.025 0.000 1.699 241 Y CB -1.641 36.797 38.460 -0.037 0.000 1.531 241 Y HN 0.826 nan 8.280 nan 0.000 0.640 242 G N -0.034 108.805 108.800 0.065 0.000 2.258 242 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.274 242 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.274 242 G C 0.226 175.185 174.900 0.098 0.000 1.021 242 G CA 0.523 45.665 45.100 0.070 0.000 0.798 242 G HN 0.563 nan 8.290 nan 0.000 0.507 243 T N 1.349 115.966 114.554 0.106 0.000 2.853 243 T HA 0.459 4.809 4.350 -0.000 0.000 0.298 243 T C 0.475 175.259 174.700 0.141 0.000 0.978 243 T CA 1.073 63.246 62.100 0.123 0.000 1.152 243 T CB 0.855 69.806 68.868 0.137 0.000 0.914 243 T HN 0.341 nan 8.240 nan 0.000 0.539 244 T N 5.470 120.139 114.554 0.193 0.000 2.965 244 T HA 0.443 4.793 4.350 -0.000 0.000 0.306 244 T C -0.474 174.302 174.700 0.125 0.000 0.991 244 T CA -0.994 61.205 62.100 0.166 0.000 1.001 244 T CB 0.721 69.720 68.868 0.219 0.000 0.984 244 T HN 0.428 nan 8.240 nan 0.000 0.446 245 N N 1.966 120.678 118.700 0.020 0.000 2.380 245 N HA 0.752 5.492 4.740 -0.000 0.000 0.290 245 N C -1.513 173.894 175.510 -0.172 0.000 1.236 245 N CA -0.699 52.268 53.050 -0.138 0.000 0.780 245 N CB 2.308 40.672 38.487 -0.204 0.000 1.438 245 N HN 0.580 nan 8.380 nan 0.000 0.491 246 D N 0.241 120.466 120.400 -0.291 0.000 2.886 246 D HA 0.435 5.075 4.640 -0.000 0.000 0.216 246 D C -1.272 174.880 176.300 -0.247 0.000 1.256 246 D CA -0.476 53.405 54.000 -0.197 0.000 0.844 246 D CB 1.369 42.100 40.800 -0.115 0.000 1.669 246 D HN 0.494 nan 8.370 nan 0.000 0.513 247 I N -0.041 120.438 120.570 -0.152 0.000 2.498 247 I HA 0.981 5.151 4.170 -0.000 0.000 0.290 247 I C -1.153 174.945 176.117 -0.033 0.000 1.032 247 I CA -0.809 60.435 61.300 -0.094 0.000 1.073 247 I CB 1.972 39.943 38.000 -0.048 0.000 1.251 247 I HN 0.405 nan 8.210 nan 0.000 0.426 248 A N 5.071 127.874 122.820 -0.028 0.000 2.515 248 A HA 0.763 5.083 4.320 -0.000 0.000 0.298 248 A C -1.483 176.068 177.584 -0.055 0.000 1.059 248 A CA -0.722 51.308 52.037 -0.013 0.000 0.698 248 A CB 2.129 21.128 19.000 -0.002 0.000 1.289 248 A HN 0.875 nan 8.150 nan 0.000 0.404 249 V N 2.737 122.604 119.914 -0.079 0.000 2.459 249 V HA 0.777 4.897 4.120 -0.000 0.000 0.295 249 V C -1.070 174.813 176.094 -0.353 0.000 1.029 249 V CA -0.575 61.546 62.300 -0.298 0.000 0.874 249 V CB 1.007 32.584 31.823 -0.409 0.000 0.985 249 V HN 0.665 nan 8.190 nan 0.000 0.438 250 I N 6.732 127.011 120.570 -0.485 0.000 2.466 250 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 250 I C -0.827 175.041 176.117 -0.415 0.000 1.026 250 I CA -0.302 60.868 61.300 -0.217 0.000 1.078 250 I CB 2.023 40.006 38.000 -0.029 0.000 1.249 250 I HN 0.560 nan 8.210 nan 0.000 0.429 251 W N 7.536 128.797 121.300 -0.065 0.000 2.347 251 W HA 0.342 5.001 4.660 -0.000 0.000 0.321 251 W C -2.569 173.757 176.519 -0.321 0.000 0.971 251 W CA -1.589 55.663 57.345 -0.155 0.000 1.508 251 W CB 1.165 30.573 29.460 -0.086 0.000 1.299 251 W HN 0.180 nan 8.180 nan 0.000 0.399 255 G N 3.341 112.102 108.800 -0.065 0.000 2.179 255 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 255 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 255 G C -0.276 174.584 174.900 -0.067 0.000 1.010 255 G CA 1.101 46.174 45.100 -0.045 0.000 0.736 255 G HN 0.812 nan 8.290 nan 0.000 0.513 256 R N -1.795 118.637 120.500 -0.113 0.000 2.781 256 R HA 0.829 5.169 4.340 -0.000 0.000 0.269 256 R C 0.236 176.467 176.300 -0.114 0.000 1.025 256 R CA -0.501 55.532 56.100 -0.112 0.000 0.914 256 R CB 0.518 30.732 30.300 -0.144 0.000 1.236 256 R HN 1.063 nan 8.270 nan 0.000 0.465 257 A N 1.663 124.425 122.820 -0.096 0.000 2.466 257 A HA 0.384 4.704 4.320 -0.000 0.000 0.238 257 A C -2.042 175.435 177.584 -0.177 0.000 1.074 257 A CA -1.036 50.946 52.037 -0.092 0.000 0.774 257 A CB -0.513 18.443 19.000 -0.074 0.000 1.015 257 A HN 0.568 nan 8.150 nan 0.000 0.498 258 P HA 0.337 nan 4.420 nan 0.000 0.270 258 P C -0.804 176.287 177.300 -0.349 0.000 1.223 258 P CA 0.144 62.968 63.100 -0.460 0.000 0.785 258 P CB 0.351 31.595 31.700 -0.760 0.000 0.923 259 L N 0.523 121.522 121.223 -0.373 0.000 2.330 259 L HA 0.635 4.975 4.340 -0.000 0.000 0.271 259 L C -0.258 176.460 176.870 -0.252 0.000 1.013 259 L CA -1.247 53.449 54.840 -0.241 0.000 0.816 259 L CB 1.785 43.751 42.059 -0.155 0.000 1.287 259 L HN 0.026 nan 8.230 nan 0.000 0.435 260 V N 2.780 122.599 119.914 -0.158 0.000 2.487 260 V HA 0.521 4.641 4.120 -0.000 0.000 0.298 260 V C -0.761 175.296 176.094 -0.062 0.000 1.028 260 V CA -0.484 61.742 62.300 -0.123 0.000 0.860 260 V CB 2.085 33.850 31.823 -0.097 0.000 0.991 260 V HN 0.449 nan 8.190 nan 0.000 0.427 261 L N 6.694 127.888 121.223 -0.047 0.000 2.438 261 L HA 0.823 5.163 4.340 -0.000 0.000 0.270 261 L C -0.634 176.223 176.870 -0.023 0.000 0.972 261 L CA -0.412 54.416 54.840 -0.021 0.000 0.831 261 L CB 2.151 44.203 42.059 -0.013 0.000 1.273 261 L HN 0.580 nan 8.230 nan 0.000 0.405 262 V N 1.790 121.702 119.914 -0.003 0.000 2.448 262 V HA 0.930 5.050 4.120 -0.000 0.000 0.295 262 V C -0.401 175.668 176.094 -0.040 0.000 1.025 262 V CA 0.191 62.478 62.300 -0.021 0.000 0.859 262 V CB 1.535 33.428 31.823 0.117 0.000 0.988 262 V HN 0.928 nan 8.190 nan 0.000 0.431 263 T N 2.593 117.048 114.554 -0.164 0.000 2.864 263 T HA 0.672 5.022 4.350 -0.000 0.000 0.299 263 T C -1.155 173.388 174.700 -0.262 0.000 1.011 263 T CA -0.330 61.689 62.100 -0.134 0.000 0.975 263 T CB 0.684 69.492 68.868 -0.100 0.000 0.962 263 T HN 0.654 nan 8.240 nan 0.000 0.448 264 Y N 2.470 122.642 120.300 -0.213 0.000 2.377 264 Y HA 0.746 5.296 4.550 -0.000 0.000 0.339 264 Y C -0.642 175.189 175.900 -0.116 0.000 1.011 264 Y CA -1.453 56.478 58.100 -0.282 0.000 1.093 264 Y CB 1.971 40.014 38.460 -0.695 0.000 1.201 264 Y HN 0.807 nan 8.280 nan 0.000 0.455 265 F N 1.918 121.912 119.950 0.074 0.000 2.588 265 F HA 0.622 5.149 4.527 -0.000 0.000 0.314 265 F C -0.879 175.054 175.800 0.222 0.000 1.134 265 F CA -0.415 57.674 58.000 0.149 0.000 0.961 265 F CB 1.941 40.985 39.000 0.074 0.000 1.239 265 F HN 0.411 nan 8.300 nan 0.000 0.448 266 T N 4.483 118.758 114.554 -0.465 0.000 2.868 266 T HA 0.569 4.919 4.350 -0.000 0.000 0.306 266 T C -1.579 172.810 174.700 -0.518 0.000 1.224 266 T CA -0.362 61.539 62.100 -0.331 0.000 1.012 266 T CB 1.837 70.697 68.868 -0.012 0.000 1.221 266 T HN 0.744 nan 8.240 nan 0.000 0.499 267 Q N 1.501 121.160 119.800 -0.235 0.000 2.458 267 Q HA 0.403 4.743 4.340 -0.000 0.000 0.282 267 Q C -1.931 174.102 176.000 0.056 0.000 1.106 267 Q CA -2.211 53.508 55.803 -0.140 0.000 0.814 267 Q CB 2.191 30.882 28.738 -0.078 0.000 1.425 267 Q HN 0.331 nan 8.270 nan 0.000 0.437 268 P HA -0.081 nan 4.420 nan 0.000 0.222 268 P C -0.347 177.083 177.300 0.217 0.000 1.153 268 P CA 1.004 64.177 63.100 0.122 0.000 0.798 268 P CB 0.462 32.198 31.700 0.060 0.000 0.796 269 Q N 0.058 119.925 119.800 0.112 0.000 2.278 269 Q HA 0.111 4.450 4.340 -0.000 0.000 0.257 269 Q C 1.080 176.914 176.000 -0.276 0.000 0.928 269 Q CA -0.074 55.716 55.803 -0.021 0.000 0.932 269 Q CB 1.501 30.220 28.738 -0.031 0.000 1.221 269 Q HN 0.209 nan 8.270 nan 0.000 0.434 270 Q N 2.621 122.020 119.800 -0.668 0.000 2.197 270 Q HA -0.177 4.162 4.340 -0.000 0.000 0.207 270 Q C 0.166 175.842 176.000 -0.540 0.000 0.984 270 Q CA 1.385 56.446 55.803 -1.237 0.000 0.869 270 Q CB 0.410 28.617 28.738 -0.886 0.000 0.906 270 Q HN 0.464 nan 8.270 nan 0.000 0.426 271 N N -0.134 118.394 118.700 -0.287 0.000 2.279 271 N HA 0.196 4.935 4.740 -0.000 0.000 0.226 271 N C -0.873 174.582 175.510 -0.091 0.000 1.126 271 N CA 0.383 53.340 53.050 -0.156 0.000 0.846 271 N CB 0.589 39.009 38.487 -0.111 0.000 1.050 271 N HN 0.205 nan 8.380 nan 0.000 0.502 272 A N 1.221 123.991 122.820 -0.084 0.000 2.520 272 A HA 0.030 4.349 4.320 -0.000 0.000 0.235 272 A C 0.853 178.441 177.584 0.006 0.000 1.065 272 A CA -0.279 51.748 52.037 -0.017 0.000 0.764 272 A CB 0.144 19.152 19.000 0.012 0.000 1.002 272 A HN 0.453 nan 8.150 nan 0.000 0.502 273 E N 1.794 122.011 120.200 0.028 0.000 2.404 273 E HA 0.234 4.584 4.350 -0.000 0.000 0.261 273 E C 0.160 176.800 176.600 0.067 0.000 1.074 273 E CA 0.144 56.565 56.400 0.036 0.000 0.917 273 E CB 0.550 30.271 29.700 0.035 0.000 0.965 273 E HN 0.535 nan 8.360 nan 0.000 0.433 274 S N 1.933 117.664 115.700 0.052 0.000 2.572 274 S HA 0.077 4.547 4.470 -0.000 0.000 0.279 274 S C -0.024 174.626 174.600 0.083 0.000 1.341 274 S CA -0.445 57.797 58.200 0.071 0.000 1.043 274 S CB 0.310 63.531 63.200 0.034 0.000 0.887 274 S HN 0.507 nan 8.310 nan 0.000 0.516 275 R N 3.517 124.087 120.500 0.115 0.000 2.674 275 R HA 0.226 4.566 4.340 -0.000 0.000 0.270 275 R C 0.881 177.165 176.300 -0.027 0.000 1.492 275 R CA -0.242 55.889 56.100 0.052 0.000 1.624 275 R CB 0.062 30.420 30.300 0.096 0.000 1.307 275 R HN 0.726 nan 8.270 nan 0.000 0.683 276 R N 0.616 121.105 120.500 -0.018 0.000 2.152 276 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 276 R C 1.331 177.582 176.300 -0.082 0.000 1.117 276 R CA 1.757 57.832 56.100 -0.043 0.000 0.981 276 R CB 0.116 30.399 30.300 -0.028 0.000 0.870 276 R HN 0.416 nan 8.270 nan 0.000 0.451 277 D N 0.563 120.912 120.400 -0.085 0.000 2.182 277 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 277 D C 1.709 177.918 176.300 -0.152 0.000 0.986 277 D CA 0.982 54.922 54.000 -0.100 0.000 0.847 277 D CB -0.253 40.498 40.800 -0.082 0.000 0.942 277 D HN 0.083 nan 8.370 nan 0.000 0.467 278 V N 1.172 120.946 119.914 -0.234 0.000 2.427 278 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 278 V C 2.793 178.725 176.094 -0.271 0.000 1.051 278 V CA 0.991 63.079 62.300 -0.353 0.000 1.048 278 V CB -0.447 30.916 31.823 -0.766 0.000 0.666 278 V HN 0.220 nan 8.190 nan 0.000 0.456 279 L N 0.147 121.244 121.223 -0.209 0.000 2.056 279 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 279 L C 2.787 179.590 176.870 -0.111 0.000 1.078 279 L CA 1.576 56.334 54.840 -0.138 0.000 0.749 279 L CB -0.995 41.005 42.059 -0.100 0.000 0.901 279 L HN 0.350 nan 8.230 nan 0.000 0.433 280 A N -0.209 122.549 122.820 -0.104 0.000 1.908 280 A HA -0.198 4.121 4.320 -0.000 0.000 0.218 280 A C 2.531 180.058 177.584 -0.096 0.000 1.181 280 A CA 2.187 54.171 52.037 -0.089 0.000 0.627 280 A CB -0.621 18.330 19.000 -0.081 0.000 0.818 280 A HN 0.380 nan 8.150 nan 0.000 0.445 281 S N -0.292 115.340 115.700 -0.112 0.000 2.383 281 S HA 0.001 4.471 4.470 -0.000 0.000 0.227 281 S C 2.282 176.819 174.600 -0.106 0.000 1.026 281 S CA 1.083 59.218 58.200 -0.109 0.000 0.981 281 S CB -0.414 62.712 63.200 -0.122 0.000 0.818 281 S HN 0.795 nan 8.310 nan 0.000 0.472 282 A N 1.595 124.345 122.820 -0.116 0.000 1.902 282 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 282 A C 2.351 179.892 177.584 -0.071 0.000 1.181 282 A CA 1.644 53.620 52.037 -0.101 0.000 0.623 282 A CB -1.052 17.888 19.000 -0.100 0.000 0.818 282 A HN 0.507 nan 8.150 nan 0.000 0.443 283 A N -0.390 122.390 122.820 -0.066 0.000 1.933 283 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 283 A C 2.235 179.789 177.584 -0.050 0.000 1.175 283 A CA 1.736 53.746 52.037 -0.044 0.000 0.628 283 A CB -0.483 18.490 19.000 -0.044 0.000 0.814 283 A HN 0.549 nan 8.150 nan 0.000 0.444 284 R N -0.371 120.086 120.500 -0.071 0.000 2.081 284 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 284 R C 1.929 178.194 176.300 -0.059 0.000 1.131 284 R CA 1.766 57.819 56.100 -0.078 0.000 0.960 284 R CB -0.410 29.840 30.300 -0.084 0.000 0.856 284 R HN 0.552 nan 8.270 nan 0.000 0.436 285 I N 0.605 121.141 120.570 -0.058 0.000 2.208 285 I HA -0.305 3.864 4.170 -0.000 0.000 0.245 285 I C 2.046 178.147 176.117 -0.026 0.000 1.097 285 I CA 0.894 62.166 61.300 -0.048 0.000 1.363 285 I CB -0.181 37.780 38.000 -0.066 0.000 1.051 285 I HN 0.233 nan 8.210 nan 0.000 0.413 286 I N 0.848 121.407 120.570 -0.018 0.000 2.252 286 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 286 I C 2.806 178.945 176.117 0.037 0.000 1.102 286 I CA 1.674 62.980 61.300 0.010 0.000 1.385 286 I CB -1.460 36.550 38.000 0.017 0.000 1.064 286 I HN 0.182 nan 8.210 nan 0.000 0.414 287 A N 0.366 123.207 122.820 0.035 0.000 1.930 287 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 287 A C 2.136 179.752 177.584 0.053 0.000 1.175 287 A CA 1.338 53.419 52.037 0.073 0.000 0.627 287 A CB -0.578 18.407 19.000 -0.025 0.000 0.815 287 A HN 0.480 nan 8.150 nan 0.000 0.443 288 E N -0.760 119.445 120.200 0.007 0.000 2.482 288 E HA 0.006 4.356 4.350 -0.000 0.000 0.196 288 E C 1.725 178.335 176.600 0.017 0.000 1.047 288 E CA 0.358 56.761 56.400 0.005 0.000 0.869 288 E CB -0.103 29.586 29.700 -0.018 0.000 0.836 288 E HN 0.617 nan 8.360 nan 0.000 0.520 289 G N 0.516 109.330 108.800 0.023 0.000 2.744 289 G HA2 0.063 4.023 3.960 -0.000 0.000 0.211 289 G HA3 0.063 4.023 3.960 -0.000 0.000 0.211 289 G C 0.786 175.707 174.900 0.035 0.000 1.146 289 G CA -0.241 44.873 45.100 0.023 0.000 0.787 289 G HN -0.007 nan 8.290 nan 0.000 0.534 290 L N 0.000 121.257 121.223 0.057 0.000 2.949 290 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 290 L CA 0.000 54.878 54.840 0.063 0.000 0.813 290 L CB 0.000 42.125 42.059 0.110 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502