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 1zq9_1_A DATA FIRST_RESID 36 DATA SEQUENCE QHILKNPLII NSIIDKAALR PTDVVLEVGP GTGNMTVKLL EKAKKVVACE DATA SEQUENCE LDPRLVAELH KRVQGTPVAS KLQVLVGDVL KTDLPFFDTC VANLPYQISS DATA SEQUENCE PFVFKLLLHR PFFRCAILMF QREFALRLVA KPGDKLYCRL SINTQLLARV DATA SEQUENCE DHLMKVGKNN FRPPPKVESS VVRIEPKNPP PPINFQEWDG LVRITFVRKN DATA SEQUENCE KTLSAAFKSS AVQQLLEKNY RIHCSVHNII IPEDFSIADK IQQILTSTGF DATA SEQUENCE SDKRARSMDI DDFIRLLHGF NAEGIHFS 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 36 Q HA 0.000 nan 4.340 nan 0.000 0.214 36 Q C 0.000 175.759 176.000 -0.402 0.000 1.003 36 Q CA 0.000 55.597 55.803 -0.343 0.000 1.022 36 Q CB 0.000 28.621 28.738 -0.195 0.000 1.108 37 H N 2.080 121.131 119.070 -0.032 0.000 2.641 37 H HA 0.594 5.414 4.556 0.440 0.000 0.295 37 H C 0.313 175.744 175.328 0.172 0.000 1.070 37 H CA -0.902 55.158 56.048 0.020 0.000 1.257 37 H CB 1.120 30.775 29.762 -0.178 0.000 1.393 37 H HN 0.618 nan 8.280 nan 0.000 0.464 38 I N 3.937 124.654 120.570 0.245 0.000 2.379 38 I HA -0.032 4.402 4.170 0.440 0.000 0.290 38 I C 0.256 176.494 176.117 0.201 0.000 1.063 38 I CA -0.665 60.739 61.300 0.173 0.000 1.351 38 I CB 0.134 38.175 38.000 0.068 0.000 1.410 38 I HN 0.467 nan 8.210 nan 0.000 0.505 39 L N 9.210 130.512 121.223 0.131 0.000 2.477 39 L HA 0.081 4.685 4.340 0.440 0.000 0.272 39 L C 1.130 177.923 176.870 -0.128 0.000 1.157 39 L CA 0.712 55.458 54.840 -0.157 0.000 0.889 39 L CB -0.043 41.910 42.059 -0.177 0.000 1.158 39 L HN 0.754 nan 8.230 nan 0.000 0.473 40 K N 2.397 122.691 120.400 -0.176 0.000 2.477 40 K HA 0.162 4.746 4.320 0.440 0.000 0.208 40 K C 0.090 176.623 176.600 -0.111 0.000 1.117 40 K CA -0.390 55.836 56.287 -0.102 0.000 1.039 40 K CB 0.153 32.620 32.500 -0.056 0.000 0.937 40 K HN 0.517 nan 8.250 nan 0.000 0.570 41 N N 2.647 121.252 118.700 -0.158 0.000 2.406 41 N HA 0.157 5.161 4.740 0.440 0.000 0.251 41 N C -2.015 173.434 175.510 -0.102 0.000 1.069 41 N CA -1.895 51.081 53.050 -0.124 0.000 0.947 41 N CB 1.691 40.090 38.487 -0.146 0.000 1.111 41 N HN -0.103 nan 8.380 nan 0.000 0.497 42 P HA -0.071 nan 4.420 nan 0.000 0.218 42 P C 1.570 178.837 177.300 -0.055 0.000 1.149 42 P CA 0.882 63.947 63.100 -0.058 0.000 0.817 42 P CB 0.481 32.155 31.700 -0.044 0.000 0.785 43 L N -1.292 119.899 121.223 -0.055 0.000 2.056 43 L HA -0.124 4.480 4.340 0.440 0.000 0.207 43 L C 2.241 179.080 176.870 -0.052 0.000 1.078 43 L CA 1.148 55.961 54.840 -0.046 0.000 0.749 43 L CB -0.763 41.271 42.059 -0.041 0.000 0.901 43 L HN -0.056 nan 8.230 nan 0.000 0.433 44 I N 0.119 120.645 120.570 -0.072 0.000 2.202 44 I HA -0.279 4.155 4.170 0.440 0.000 0.242 44 I C 2.561 178.635 176.117 -0.072 0.000 1.091 44 I CA 1.617 62.870 61.300 -0.079 0.000 1.368 44 I CB -0.852 37.074 38.000 -0.123 0.000 1.058 44 I HN 0.199 nan 8.210 nan 0.000 0.410 45 I N 1.182 121.703 120.570 -0.081 0.000 2.118 45 I HA -0.358 4.076 4.170 0.440 0.000 0.241 45 I C 2.287 178.376 176.117 -0.047 0.000 1.070 45 I CA 1.478 62.738 61.300 -0.067 0.000 1.327 45 I CB -0.545 37.414 38.000 -0.068 0.000 1.034 45 I HN 0.276 nan 8.210 nan 0.000 0.405 46 N N 0.530 119.206 118.700 -0.041 0.000 2.149 46 N HA -0.146 4.858 4.740 0.440 0.000 0.188 46 N C 2.013 177.509 175.510 -0.023 0.000 1.019 46 N CA 1.549 54.581 53.050 -0.029 0.000 0.857 46 N CB -0.390 38.081 38.487 -0.026 0.000 0.997 46 N HN 0.249 nan 8.380 nan 0.000 0.426 47 S N 0.913 116.598 115.700 -0.026 0.000 2.368 47 S HA 0.053 4.787 4.470 0.440 0.000 0.224 47 S C 2.101 176.693 174.600 -0.013 0.000 1.029 47 S CA 0.476 58.666 58.200 -0.018 0.000 0.988 47 S CB -0.116 63.072 63.200 -0.020 0.000 0.838 47 S HN 0.262 nan 8.310 nan 0.000 0.462 48 I N 1.335 121.893 120.570 -0.020 0.000 2.163 48 I HA -0.215 4.219 4.170 0.440 0.000 0.243 48 I C 2.043 178.153 176.117 -0.013 0.000 1.085 48 I CA 1.326 62.616 61.300 -0.016 0.000 1.347 48 I CB -0.406 37.576 38.000 -0.030 0.000 1.044 48 I HN 0.246 nan 8.210 nan 0.000 0.408 49 I N 0.428 120.987 120.570 -0.018 0.000 2.226 49 I HA -0.303 4.131 4.170 0.440 0.000 0.245 49 I C 2.110 178.226 176.117 -0.002 0.000 1.100 49 I CA 1.313 62.606 61.300 -0.013 0.000 1.374 49 I CB -0.479 37.510 38.000 -0.018 0.000 1.057 49 I HN 0.229 nan 8.210 nan 0.000 0.413 50 D N 1.010 121.408 120.400 -0.002 0.000 2.123 50 D HA -0.198 4.706 4.640 0.440 0.000 0.196 50 D C 2.147 178.454 176.300 0.012 0.000 0.992 50 D CA 1.348 55.350 54.000 0.004 0.000 0.833 50 D CB -0.147 40.654 40.800 0.001 0.000 0.954 50 D HN 0.139 nan 8.370 nan 0.000 0.455 51 K N 0.411 120.818 120.400 0.013 0.000 2.280 51 K HA 0.028 4.612 4.320 0.440 0.000 0.202 51 K C 1.763 178.382 176.600 0.033 0.000 1.047 51 K CA 0.796 57.096 56.287 0.023 0.000 0.942 51 K CB -0.118 32.397 32.500 0.025 0.000 0.739 51 K HN 0.047 nan 8.250 nan 0.000 0.457 52 A N 0.536 123.373 122.820 0.028 0.000 2.168 52 A HA 0.248 4.832 4.320 0.440 0.000 0.215 52 A C 0.872 178.483 177.584 0.046 0.000 1.152 52 A CA 0.733 52.793 52.037 0.039 0.000 0.716 52 A CB -0.494 18.521 19.000 0.025 0.000 0.794 52 A HN 0.268 nan 8.150 nan 0.000 0.465 53 A N -0.840 122.001 122.820 0.036 0.000 2.362 53 A HA -0.138 4.446 4.320 0.440 0.000 0.290 53 A C 0.225 177.834 177.584 0.042 0.000 1.441 53 A CA 0.779 52.837 52.037 0.036 0.000 0.743 53 A CB -2.374 16.649 19.000 0.039 0.000 1.125 53 A HN 0.563 nan 8.150 nan 0.000 0.378 54 L N 0.145 121.390 121.223 0.036 0.000 2.461 54 L HA 0.338 4.942 4.340 0.440 0.000 0.272 54 L C 1.238 178.133 176.870 0.042 0.000 1.197 54 L CA 0.233 55.098 54.840 0.041 0.000 0.836 54 L CB 0.342 42.419 42.059 0.030 0.000 1.105 54 L HN 0.627 nan 8.230 nan 0.000 0.477 55 R N 2.359 122.890 120.500 0.051 0.000 2.664 55 R HA 0.305 4.909 4.340 0.440 0.000 0.286 55 R C -1.708 174.621 176.300 0.049 0.000 0.967 55 R CA -1.716 54.413 56.100 0.049 0.000 0.933 55 R CB 1.275 31.611 30.300 0.059 0.000 1.146 55 R HN 0.346 nan 8.270 nan 0.000 0.468 56 P HA -0.125 nan 4.420 nan 0.000 0.225 56 P C 0.813 178.141 177.300 0.047 0.000 1.148 56 P CA 1.261 64.384 63.100 0.038 0.000 0.779 56 P CB 0.135 31.852 31.700 0.030 0.000 0.780 57 T N -5.537 109.051 114.554 0.057 0.000 3.060 57 T HA 0.083 4.697 4.350 0.440 0.000 0.249 57 T C 0.533 175.292 174.700 0.099 0.000 1.079 57 T CA -0.293 61.849 62.100 0.069 0.000 1.013 57 T CB -0.578 68.329 68.868 0.066 0.000 0.975 57 T HN -0.096 nan 8.240 nan 0.000 0.518 58 D N 2.041 122.500 120.400 0.099 0.000 2.443 58 D HA 0.232 5.136 4.640 0.440 0.000 0.239 58 D C -0.198 176.177 176.300 0.125 0.000 1.136 58 D CA -0.088 53.988 54.000 0.126 0.000 0.879 58 D CB 1.245 42.105 40.800 0.100 0.000 1.195 58 D HN 0.068 nan 8.370 nan 0.000 0.443 59 V N 3.039 123.053 119.914 0.167 0.000 2.432 59 V HA 0.176 4.560 4.120 0.440 0.000 0.275 59 V C 0.327 176.478 176.094 0.096 0.000 1.043 59 V CA -0.600 61.782 62.300 0.136 0.000 0.925 59 V CB 1.558 33.498 31.823 0.194 0.000 0.985 59 V HN 0.209 nan 8.190 nan 0.000 0.466 60 V N 6.474 126.414 119.914 0.044 0.000 2.370 60 V HA 0.359 4.743 4.120 0.440 0.000 0.283 60 V C -0.150 175.884 176.094 -0.100 0.000 1.023 60 V CA -0.615 61.680 62.300 -0.008 0.000 0.857 60 V CB 1.577 33.387 31.823 -0.023 0.000 0.985 60 V HN 0.670 nan 8.190 nan 0.000 0.443 61 L N 4.853 125.922 121.223 -0.256 0.000 2.278 61 L HA 0.416 5.020 4.340 0.440 0.000 0.287 61 L C 0.229 176.888 176.870 -0.351 0.000 1.072 61 L CA 0.568 55.134 54.840 -0.456 0.000 0.819 61 L CB 0.711 42.099 42.059 -1.117 0.000 1.176 61 L HN 0.773 nan 8.230 nan 0.000 0.435 62 E N 4.217 124.266 120.200 -0.253 0.000 2.113 62 E HA 0.411 5.025 4.350 0.440 0.000 0.273 62 E C -1.537 174.918 176.600 -0.241 0.000 0.924 62 E CA -0.650 55.619 56.400 -0.218 0.000 0.764 62 E CB 1.282 30.886 29.700 -0.159 0.000 1.104 62 E HN 0.459 nan 8.360 nan 0.000 0.406 63 V N 3.793 123.539 119.914 -0.280 0.000 2.398 63 V HA 0.498 4.882 4.120 0.440 0.000 0.286 63 V C 0.615 176.527 176.094 -0.304 0.000 1.026 63 V CA 0.133 62.228 62.300 -0.342 0.000 0.868 63 V CB 1.279 32.770 31.823 -0.554 0.000 0.982 63 V HN 0.979 nan 8.190 nan 0.000 0.443 64 G N 6.984 115.633 108.800 -0.252 0.000 2.401 64 G HA2 -0.122 4.102 3.960 0.440 0.000 0.283 64 G HA3 -0.122 4.102 3.960 0.440 0.000 0.283 64 G C -1.021 173.788 174.900 -0.151 0.000 1.117 64 G CA -0.006 44.974 45.100 -0.200 0.000 1.051 64 G HN 0.667 nan 8.290 nan 0.000 0.510 65 P HA 0.035 nan 4.420 nan 0.000 0.234 65 P C 1.910 179.157 177.300 -0.089 0.000 1.167 65 P CA 1.649 64.680 63.100 -0.116 0.000 0.763 65 P CB -0.003 31.623 31.700 -0.122 0.000 0.835 66 G N 1.395 110.143 108.800 -0.085 0.000 2.629 66 G HA2 -0.385 3.839 3.960 0.440 0.000 0.313 66 G HA3 -0.385 3.839 3.960 0.440 0.000 0.313 66 G C 1.051 175.915 174.900 -0.060 0.000 1.217 66 G CA 1.767 46.828 45.100 -0.064 0.000 0.994 66 G HN 0.419 nan 8.290 nan 0.000 0.549 67 T N -1.247 113.279 114.554 -0.047 0.000 3.107 67 T HA 0.465 5.079 4.350 0.440 0.000 0.249 67 T C 2.168 176.839 174.700 -0.049 0.000 1.096 67 T CA 1.427 63.501 62.100 -0.044 0.000 1.012 67 T CB 0.237 69.087 68.868 -0.031 0.000 0.977 67 T HN 2.737 nan 8.240 nan 0.000 0.527 68 G N 1.772 110.538 108.800 -0.058 0.000 2.132 68 G HA2 -0.289 3.935 3.960 0.440 0.000 0.234 68 G HA3 -0.289 3.935 3.960 0.440 0.000 0.234 68 G C 0.803 175.672 174.900 -0.052 0.000 0.989 68 G CA 0.118 45.181 45.100 -0.062 0.000 0.676 68 G HN 0.453 nan 8.290 nan 0.000 0.522 69 N N 0.006 118.678 118.700 -0.047 0.000 2.149 69 N HA -0.041 4.963 4.740 0.440 0.000 0.188 69 N C 2.337 177.818 175.510 -0.048 0.000 1.019 69 N CA 1.788 54.811 53.050 -0.044 0.000 0.857 69 N CB -0.241 38.219 38.487 -0.045 0.000 0.997 69 N HN 0.604 nan 8.380 nan 0.000 0.426 70 M N -0.262 119.306 119.600 -0.054 0.000 2.357 70 M HA 0.007 4.751 4.480 0.440 0.000 0.266 70 M C 1.663 177.930 176.300 -0.054 0.000 1.095 70 M CA 0.821 56.088 55.300 -0.054 0.000 1.156 70 M CB -0.312 32.251 32.600 -0.062 0.000 1.365 70 M HN 0.040 nan 8.290 nan 0.000 0.447 71 T N 1.365 115.882 114.554 -0.061 0.000 2.720 71 T HA -0.127 4.487 4.350 0.440 0.000 0.268 71 T C 1.841 176.512 174.700 -0.048 0.000 1.037 71 T CA 1.870 63.933 62.100 -0.063 0.000 1.144 71 T CB -0.766 68.057 68.868 -0.075 0.000 0.864 71 T HN 0.423 nan 8.240 nan 0.000 0.444 72 V N 0.145 120.034 119.914 -0.042 0.000 2.515 72 V HA -0.057 4.327 4.120 0.440 0.000 0.250 72 V C 2.086 178.165 176.094 -0.025 0.000 1.058 72 V CA 1.333 63.614 62.300 -0.031 0.000 1.064 72 V CB -0.711 31.095 31.823 -0.028 0.000 0.675 72 V HN 0.365 nan 8.190 nan 0.000 0.461 73 K N 0.309 120.692 120.400 -0.028 0.000 2.076 73 K HA 0.218 4.802 4.320 0.440 0.000 0.204 73 K C 2.171 178.758 176.600 -0.020 0.000 1.051 73 K CA 1.251 57.525 56.287 -0.023 0.000 0.949 73 K CB -0.303 32.182 32.500 -0.026 0.000 0.726 73 K HN 0.404 nan 8.250 nan 0.000 0.443 74 L N 1.048 122.255 121.223 -0.026 0.000 2.079 74 L HA -0.200 4.404 4.340 0.440 0.000 0.210 74 L C 2.216 179.077 176.870 -0.015 0.000 1.081 74 L CA 1.134 55.961 54.840 -0.023 0.000 0.752 74 L CB -0.420 41.617 42.059 -0.036 0.000 0.896 74 L HN 0.177 nan 8.230 nan 0.000 0.433 75 L N -0.553 120.659 121.223 -0.017 0.000 2.265 75 L HA -0.188 4.416 4.340 0.440 0.000 0.215 75 L C 2.298 179.166 176.870 -0.002 0.000 1.117 75 L CA 1.058 55.893 54.840 -0.010 0.000 0.782 75 L CB -0.337 41.714 42.059 -0.013 0.000 0.914 75 L HN 0.325 nan 8.230 nan 0.000 0.441 76 E N -0.368 119.830 120.200 -0.004 0.000 2.371 76 E HA -0.114 4.500 4.350 0.440 0.000 0.194 76 E C 1.570 178.173 176.600 0.005 0.000 1.012 76 E CA 0.497 56.897 56.400 0.000 0.000 0.860 76 E CB 0.251 29.949 29.700 -0.003 0.000 0.811 76 E HN 0.451 nan 8.360 nan 0.000 0.502 77 K N -0.221 120.182 120.400 0.005 0.000 2.391 77 K HA 0.245 4.829 4.320 0.440 0.000 0.197 77 K C 0.330 176.941 176.600 0.019 0.000 1.087 77 K CA -0.046 56.247 56.287 0.010 0.000 1.012 77 K CB 1.351 33.856 32.500 0.008 0.000 0.925 77 K HN -0.069 nan 8.250 nan 0.000 0.547 78 A N 0.768 123.600 122.820 0.020 0.000 2.435 78 A HA 0.350 4.934 4.320 0.440 0.000 0.296 78 A C 0.218 177.822 177.584 0.033 0.000 1.147 78 A CA -0.556 51.500 52.037 0.031 0.000 0.775 78 A CB 1.527 20.545 19.000 0.030 0.000 1.340 78 A HN 0.012 nan 8.150 nan 0.000 0.427 79 K N -0.429 119.999 120.400 0.047 0.000 2.167 79 K HA 0.061 4.645 4.320 0.440 0.000 0.203 79 K C 0.406 177.034 176.600 0.047 0.000 1.052 79 K CA 1.370 57.685 56.287 0.048 0.000 0.956 79 K CB -0.005 32.532 32.500 0.062 0.000 0.735 79 K HN 0.534 nan 8.250 nan 0.000 0.451 80 K N 0.053 120.483 120.400 0.050 0.000 2.542 80 K HA 0.244 4.828 4.320 0.440 0.000 0.259 80 K C -1.915 174.701 176.600 0.027 0.000 0.932 80 K CA -0.776 55.537 56.287 0.043 0.000 0.820 80 K CB 2.332 34.870 32.500 0.063 0.000 1.345 80 K HN -0.165 nan 8.250 nan 0.000 0.432 81 V N 3.521 123.438 119.914 0.006 0.000 2.409 81 V HA 0.365 4.749 4.120 0.440 0.000 0.291 81 V C -0.623 175.451 176.094 -0.034 0.000 1.020 81 V CA -0.889 61.397 62.300 -0.024 0.000 0.848 81 V CB 1.621 33.420 31.823 -0.039 0.000 0.990 81 V HN 0.499 nan 8.190 nan 0.000 0.430 82 V N 4.684 124.565 119.914 -0.053 0.000 2.294 82 V HA 0.633 5.017 4.120 0.440 0.000 0.272 82 V C 0.585 176.610 176.094 -0.115 0.000 1.027 82 V CA -0.451 61.811 62.300 -0.063 0.000 0.823 82 V CB 1.266 33.062 31.823 -0.046 0.000 1.030 82 V HN 0.947 nan 8.190 nan 0.000 0.457 83 A N 4.499 127.252 122.820 -0.111 0.000 2.289 83 A HA 0.571 5.155 4.320 0.440 0.000 0.298 83 A C -0.135 177.369 177.584 -0.133 0.000 1.208 83 A CA -0.263 51.692 52.037 -0.137 0.000 0.845 83 A CB 0.393 19.309 19.000 -0.140 0.000 1.125 83 A HN 0.806 nan 8.150 nan 0.000 0.517 84 C N 2.446 121.651 119.300 -0.157 0.000 2.264 84 C HA 0.723 5.447 4.460 0.440 0.000 0.324 84 C C 0.111 175.011 174.990 -0.151 0.000 1.267 84 C CA -0.250 58.682 59.018 -0.144 0.000 1.618 84 C CB -0.014 27.626 27.740 -0.166 0.000 2.278 84 C HN 0.933 nan 8.230 nan 0.000 0.499 85 E N 2.031 122.160 120.200 -0.119 0.000 2.278 85 E HA 0.423 5.037 4.350 0.440 0.000 0.272 85 E C -0.085 176.461 176.600 -0.090 0.000 0.890 85 E CA -0.657 55.674 56.400 -0.115 0.000 0.770 85 E CB 1.030 30.664 29.700 -0.110 0.000 1.212 85 E HN 0.370 nan 8.360 nan 0.000 0.415 86 L N 3.139 124.305 121.223 -0.095 0.000 2.044 86 L HA 0.207 4.811 4.340 0.440 0.000 0.205 86 L C 0.323 177.156 176.870 -0.061 0.000 1.075 86 L CA 1.585 56.379 54.840 -0.077 0.000 0.747 86 L CB -0.091 41.915 42.059 -0.088 0.000 0.903 86 L HN 0.644 nan 8.230 nan 0.000 0.435 87 D N -0.638 119.724 120.400 -0.065 0.000 2.336 87 D HA 0.129 5.033 4.640 0.440 0.000 0.249 87 D C -1.773 174.503 176.300 -0.040 0.000 1.213 87 D CA -2.272 51.696 54.000 -0.052 0.000 0.870 87 D CB 1.583 42.348 40.800 -0.059 0.000 1.076 87 D HN 0.058 nan 8.370 nan 0.000 0.483 88 P HA -0.149 nan 4.420 nan 0.000 0.217 88 P C 1.340 178.636 177.300 -0.007 0.000 1.148 88 P CA 0.922 64.016 63.100 -0.011 0.000 0.828 88 P CB 0.222 31.917 31.700 -0.007 0.000 0.783 89 R N -0.075 120.415 120.500 -0.016 0.000 2.096 89 R HA -0.083 4.521 4.340 0.440 0.000 0.235 89 R C 2.080 178.370 176.300 -0.017 0.000 1.127 89 R CA 1.232 57.324 56.100 -0.013 0.000 0.968 89 R CB -0.774 29.515 30.300 -0.019 0.000 0.861 89 R HN 0.193 nan 8.270 nan 0.000 0.440 90 L N 0.191 121.395 121.223 -0.032 0.000 2.156 90 L HA -0.101 4.503 4.340 0.440 0.000 0.208 90 L C 2.377 179.215 176.870 -0.052 0.000 1.095 90 L CA 0.497 55.310 54.840 -0.045 0.000 0.770 90 L CB -0.185 41.837 42.059 -0.060 0.000 0.914 90 L HN 0.074 nan 8.230 nan 0.000 0.439 91 V N 0.374 120.262 119.914 -0.043 0.000 2.255 91 V HA -0.335 4.049 4.120 0.440 0.000 0.247 91 V C 2.802 178.912 176.094 0.027 0.000 1.051 91 V CA 2.013 64.286 62.300 -0.045 0.000 1.018 91 V CB -0.937 30.887 31.823 0.002 0.000 0.641 91 V HN 0.494 nan 8.190 nan 0.000 0.445 92 A N -0.472 122.396 122.820 0.079 0.000 1.908 92 A HA -0.280 4.304 4.320 0.440 0.000 0.218 92 A C 2.159 179.790 177.584 0.080 0.000 1.181 92 A CA 2.108 54.217 52.037 0.120 0.000 0.627 92 A CB -0.564 18.470 19.000 0.057 0.000 0.818 92 A HN 0.648 nan 8.150 nan 0.000 0.445 93 E N -0.494 119.720 120.200 0.023 0.000 2.150 93 E HA -0.103 4.511 4.350 0.440 0.000 0.193 93 E C 1.958 178.550 176.600 -0.014 0.000 0.985 93 E CA 0.701 57.103 56.400 0.004 0.000 0.814 93 E CB -0.193 29.499 29.700 -0.013 0.000 0.752 93 E HN 0.604 nan 8.360 nan 0.000 0.466 94 L N 0.231 121.420 121.223 -0.056 0.000 2.027 94 L HA -0.220 4.384 4.340 0.440 0.000 0.206 94 L C 2.137 178.949 176.870 -0.097 0.000 1.074 94 L CA 1.634 56.408 54.840 -0.109 0.000 0.745 94 L CB -0.294 41.649 42.059 -0.193 0.000 0.898 94 L HN 0.271 nan 8.230 nan 0.000 0.433 95 H N -0.733 118.323 119.070 -0.022 0.000 2.353 95 H HA -0.272 4.548 4.556 0.440 0.000 0.298 95 H C 2.191 177.510 175.328 -0.015 0.000 1.103 95 H CA 2.051 58.088 56.048 -0.018 0.000 1.293 95 H CB 0.060 29.812 29.762 -0.016 0.000 1.372 95 H HN 0.089 nan 8.280 nan 0.000 0.501 96 K N 1.155 121.618 120.400 0.105 0.000 2.057 96 K HA -0.127 4.457 4.320 0.440 0.000 0.207 96 K C 2.221 178.836 176.600 0.026 0.000 1.049 96 K CA 1.297 57.615 56.287 0.051 0.000 0.931 96 K CB -0.073 32.446 32.500 0.032 0.000 0.714 96 K HN 0.129 nan 8.250 nan 0.000 0.440 97 R N 0.055 120.562 120.500 0.010 0.000 2.096 97 R HA -0.089 4.515 4.340 0.440 0.000 0.235 97 R C 1.835 178.134 176.300 -0.001 0.000 1.127 97 R CA 1.761 57.858 56.100 -0.004 0.000 0.968 97 R CB -0.166 30.122 30.300 -0.020 0.000 0.861 97 R HN 0.243 nan 8.270 nan 0.000 0.440 98 V N -1.090 118.827 119.914 0.005 0.000 3.506 98 V HA 0.063 4.447 4.120 0.440 0.000 0.263 98 V C 0.902 177.009 176.094 0.020 0.000 1.203 98 V CA 0.123 62.427 62.300 0.008 0.000 1.133 98 V CB -0.492 31.333 31.823 0.003 0.000 0.802 98 V HN 0.272 nan 8.190 nan 0.000 0.459 99 Q N 1.198 121.016 119.800 0.030 0.000 2.286 99 Q HA 0.324 4.928 4.340 0.440 0.000 0.290 99 Q C 1.300 177.309 176.000 0.015 0.000 1.049 99 Q CA 1.231 57.050 55.803 0.027 0.000 0.923 99 Q CB 0.335 29.089 28.738 0.027 0.000 1.183 99 Q HN 0.980 nan 8.270 nan 0.000 0.383 100 G N 2.586 111.393 108.800 0.012 0.000 2.179 100 G HA2 -0.302 3.922 3.960 0.440 0.000 0.260 100 G HA3 -0.302 3.922 3.960 0.440 0.000 0.260 100 G C 0.128 175.032 174.900 0.006 0.000 0.977 100 G CA 0.534 45.639 45.100 0.008 0.000 0.641 100 G HN 0.889 nan 8.290 nan 0.000 0.533 101 T N -2.080 112.478 114.554 0.008 0.000 2.928 101 T HA 0.667 5.281 4.350 0.440 0.000 0.284 101 T C -0.891 173.813 174.700 0.007 0.000 1.008 101 T CA -1.048 61.055 62.100 0.006 0.000 1.057 101 T CB 2.351 71.221 68.868 0.003 0.000 1.018 101 T HN -0.093 nan 8.240 nan 0.000 0.493 102 P HA -0.009 nan 4.420 nan 0.000 0.222 102 P C 1.366 178.672 177.300 0.009 0.000 1.147 102 P CA 0.526 63.630 63.100 0.007 0.000 0.790 102 P CB -0.147 31.556 31.700 0.005 0.000 0.780 103 V N -4.722 115.196 119.914 0.008 0.000 3.647 103 V HA 0.357 4.741 4.120 0.440 0.000 0.279 103 V C 1.947 178.048 176.094 0.011 0.000 1.314 103 V CA 0.691 62.996 62.300 0.008 0.000 1.125 103 V CB -1.167 30.658 31.823 0.004 0.000 0.907 103 V HN -0.029 nan 8.190 nan 0.000 0.434 104 A N 2.204 125.033 122.820 0.015 0.000 1.940 104 A HA -0.181 4.403 4.320 0.440 0.000 0.219 104 A C 2.483 180.086 177.584 0.032 0.000 1.176 104 A CA 2.419 54.470 52.037 0.025 0.000 0.631 104 A CB -0.929 18.089 19.000 0.030 0.000 0.814 104 A HN 1.040 nan 8.150 nan 0.000 0.446 105 S N -0.629 115.087 115.700 0.027 0.000 2.555 105 S HA -0.006 4.728 4.470 0.440 0.000 0.230 105 S C 1.327 175.945 174.600 0.030 0.000 0.978 105 S CA 0.994 59.212 58.200 0.029 0.000 0.934 105 S CB -0.241 62.973 63.200 0.023 0.000 0.766 105 S HN 0.607 nan 8.310 nan 0.000 0.533 106 K N 0.315 120.729 120.400 0.024 0.000 2.444 106 K HA 0.277 4.861 4.320 0.440 0.000 0.193 106 K C -0.325 176.286 176.600 0.018 0.000 1.024 106 K CA -0.151 56.150 56.287 0.023 0.000 1.077 106 K CB -0.002 32.509 32.500 0.019 0.000 0.833 106 K HN 0.325 nan 8.250 nan 0.000 0.517 107 L N 1.654 122.888 121.223 0.019 0.000 2.272 107 L HA 0.202 4.806 4.340 0.440 0.000 0.289 107 L C -0.763 176.122 176.870 0.024 0.000 1.032 107 L CA -0.189 54.653 54.840 0.003 0.000 0.810 107 L CB 1.406 43.454 42.059 -0.019 0.000 1.205 107 L HN -0.036 nan 8.230 nan 0.000 0.422 108 Q N 3.949 123.755 119.800 0.010 0.000 2.322 108 Q HA 0.600 5.204 4.340 0.440 0.000 0.265 108 Q C -1.736 174.253 176.000 -0.018 0.000 0.985 108 Q CA -0.793 55.025 55.803 0.026 0.000 0.849 108 Q CB 1.795 30.552 28.738 0.032 0.000 1.274 108 Q HN 0.583 nan 8.270 nan 0.000 0.449 109 V N 5.894 125.803 119.914 -0.008 0.000 2.328 109 V HA 0.323 4.707 4.120 0.440 0.000 0.278 109 V C -0.147 175.941 176.094 -0.010 0.000 1.021 109 V CA -0.625 61.633 62.300 -0.071 0.000 0.838 109 V CB 1.074 32.762 31.823 -0.224 0.000 0.999 109 V HN 0.767 nan 8.190 nan 0.000 0.447 110 L N 5.626 126.829 121.223 -0.033 0.000 2.265 110 L HA 0.473 5.077 4.340 0.440 0.000 0.288 110 L C -0.296 176.557 176.870 -0.028 0.000 1.058 110 L CA -0.512 54.318 54.840 -0.018 0.000 0.809 110 L CB 1.581 43.626 42.059 -0.024 0.000 1.179 110 L HN 0.386 nan 8.230 nan 0.000 0.429 111 V N 3.055 122.964 119.914 -0.009 0.000 2.407 111 V HA 0.874 5.258 4.120 0.440 0.000 0.278 111 V C 0.629 176.711 176.094 -0.020 0.000 1.037 111 V CA -0.055 62.236 62.300 -0.015 0.000 0.900 111 V CB 0.737 32.562 31.823 0.004 0.000 0.983 111 V HN 1.045 nan 8.190 nan 0.000 0.459 112 G N 3.836 112.616 108.800 -0.034 0.000 2.347 112 G HA2 0.033 4.257 3.960 0.440 0.000 0.341 112 G HA3 0.033 4.257 3.960 0.440 0.000 0.341 112 G C -1.129 173.744 174.900 -0.045 0.000 1.287 112 G CA -0.614 44.467 45.100 -0.032 0.000 0.984 112 G HN 0.754 nan 8.290 nan 0.000 0.526 113 D N 0.002 120.380 120.400 -0.036 0.000 2.363 113 D HA 0.246 5.150 4.640 0.440 0.000 0.263 113 D C 1.644 177.927 176.300 -0.027 0.000 1.258 113 D CA 0.665 54.641 54.000 -0.040 0.000 0.907 113 D CB 1.365 42.149 40.800 -0.026 0.000 1.107 113 D HN 0.756 nan 8.370 nan 0.000 0.495 114 V N 5.303 125.185 119.914 -0.052 0.000 2.453 114 V HA -0.251 4.133 4.120 0.440 0.000 0.252 114 V C 2.119 178.245 176.094 0.053 0.000 1.068 114 V CA 1.707 63.991 62.300 -0.027 0.000 1.070 114 V CB -0.328 31.429 31.823 -0.111 0.000 0.664 114 V HN 0.668 nan 8.190 nan 0.000 0.461 115 L N -0.609 120.649 121.223 0.057 0.000 2.201 115 L HA -0.083 4.521 4.340 0.440 0.000 0.212 115 L C 2.452 179.369 176.870 0.078 0.000 1.105 115 L CA 1.130 56.030 54.840 0.100 0.000 0.775 115 L CB -0.583 41.528 42.059 0.087 0.000 0.913 115 L HN 0.241 nan 8.230 nan 0.000 0.440 116 K N -0.628 119.802 120.400 0.050 0.000 2.356 116 K HA 0.125 4.709 4.320 0.440 0.000 0.195 116 K C 0.669 177.298 176.600 0.049 0.000 1.037 116 K CA 0.220 56.534 56.287 0.045 0.000 1.014 116 K CB -0.226 32.291 32.500 0.028 0.000 0.815 116 K HN 0.166 nan 8.250 nan 0.000 0.507 117 T N 3.014 117.597 114.554 0.048 0.000 2.916 117 T HA 0.052 4.666 4.350 0.440 0.000 0.303 117 T C -0.064 174.682 174.700 0.076 0.000 1.025 117 T CA -0.107 62.023 62.100 0.050 0.000 1.142 117 T CB 0.716 69.603 68.868 0.031 0.000 0.947 117 T HN 0.036 nan 8.240 nan 0.000 0.544 118 D N 3.699 124.146 120.400 0.078 0.000 2.344 118 D HA 0.140 5.044 4.640 0.440 0.000 0.253 118 D C 0.329 176.710 176.300 0.134 0.000 1.255 118 D CA -0.050 54.013 54.000 0.105 0.000 0.894 118 D CB 0.669 41.521 40.800 0.086 0.000 1.067 118 D HN 0.403 nan 8.370 nan 0.000 0.492 119 L N 4.603 125.940 121.223 0.190 0.000 2.416 119 L HA 0.169 4.773 4.340 0.440 0.000 0.272 119 L C -1.371 175.699 176.870 0.332 0.000 1.161 119 L CA -1.340 53.628 54.840 0.215 0.000 0.845 119 L CB 0.168 42.322 42.059 0.160 0.000 1.119 119 L HN 0.137 nan 8.230 nan 0.000 0.464 120 P HA 0.003 nan 4.420 nan 0.000 0.277 120 P C -0.567 176.981 177.300 0.413 0.000 1.276 120 P CA -0.521 62.754 63.100 0.292 0.000 0.788 120 P CB 0.480 32.309 31.700 0.214 0.000 1.114 121 F N 1.633 121.722 119.950 0.232 0.000 2.572 121 F HA 0.296 5.087 4.527 0.440 0.000 0.370 121 F C -0.359 175.607 175.800 0.278 0.000 1.103 121 F CA 0.171 58.285 58.000 0.191 0.000 1.286 121 F CB -0.291 38.763 39.000 0.091 0.000 1.105 121 F HN 0.226 nan 8.300 nan 0.000 0.583 122 F N 3.326 122.671 119.950 -1.008 0.000 2.631 122 F HA 0.425 5.215 4.527 0.439 0.000 0.308 122 F C -0.091 175.160 175.800 -0.916 0.000 1.097 122 F CA -1.067 56.464 58.000 -0.782 0.000 0.952 122 F CB 0.855 39.642 39.000 -0.356 0.000 1.307 122 F HN 0.370 nan 8.300 nan 0.000 0.450 123 D N 0.413 120.644 120.400 -0.280 0.000 2.201 123 D HA 0.037 4.941 4.640 0.440 0.000 0.209 123 D C 0.536 176.934 176.300 0.164 0.000 0.961 123 D CA 1.823 55.810 54.000 -0.022 0.000 0.861 123 D CB 0.490 41.380 40.800 0.150 0.000 0.997 123 D HN 0.693 nan 8.370 nan 0.000 0.486 124 T N -1.995 112.692 114.554 0.223 0.000 2.896 124 T HA 0.494 5.108 4.350 0.440 0.000 0.297 124 T C -0.857 173.905 174.700 0.104 0.000 1.108 124 T CA -0.962 61.257 62.100 0.199 0.000 1.004 124 T CB 2.399 71.337 68.868 0.116 0.000 1.159 124 T HN 0.080 nan 8.240 nan 0.000 0.499 125 C N 2.962 122.233 119.300 -0.049 0.000 2.482 125 C HA 0.870 5.594 4.460 0.440 0.000 0.317 125 C C -0.447 174.455 174.990 -0.146 0.000 1.197 125 C CA -0.187 58.677 59.018 -0.257 0.000 1.432 125 C CB 0.091 27.540 27.740 -0.485 0.000 2.062 125 C HN 1.128 nan 8.230 nan 0.000 0.471 126 V N 3.509 123.330 119.914 -0.155 0.000 2.628 126 V HA 1.026 5.410 4.120 0.440 0.000 0.306 126 V C -0.172 175.824 176.094 -0.163 0.000 1.045 126 V CA -0.134 62.092 62.300 -0.123 0.000 0.905 126 V CB 1.212 32.979 31.823 -0.094 0.000 0.997 126 V HN 1.609 nan 8.190 nan 0.000 0.436 127 A N 3.199 125.918 122.820 -0.169 0.000 2.547 127 A HA 0.835 5.419 4.320 0.440 0.000 0.297 127 A C -1.015 176.427 177.584 -0.237 0.000 1.056 127 A CA -0.525 51.373 52.037 -0.233 0.000 0.688 127 A CB 1.895 20.741 19.000 -0.258 0.000 1.282 127 A HN 1.186 nan 8.150 nan 0.000 0.400 128 N N 1.459 120.025 118.700 -0.223 0.000 2.690 128 N HA 0.538 5.542 4.740 0.440 0.000 0.255 128 N C -1.609 173.791 175.510 -0.184 0.000 1.195 128 N CA -0.245 52.711 53.050 -0.157 0.000 0.790 128 N CB 0.246 38.706 38.487 -0.046 0.000 1.216 128 N HN 0.493 nan 8.380 nan 0.000 0.528 129 L N 1.453 122.534 121.223 -0.236 0.000 2.334 129 L HA 0.775 5.379 4.340 0.440 0.000 0.270 129 L C -1.865 174.914 176.870 -0.152 0.000 1.018 129 L CA -1.987 52.711 54.840 -0.237 0.000 0.811 129 L CB 0.135 41.985 42.059 -0.348 0.000 1.271 129 L HN 0.288 nan 8.230 nan 0.000 0.443 130 P HA 0.002 nan 4.420 nan 0.000 0.267 130 P C 0.207 177.422 177.300 -0.142 0.000 1.200 130 P CA -0.172 62.852 63.100 -0.127 0.000 0.772 130 P CB 0.170 31.747 31.700 -0.205 0.000 0.855 131 Y N 1.217 121.460 120.300 -0.096 0.000 2.241 131 Y HA -0.286 4.527 4.550 0.439 0.000 0.286 131 Y C 1.784 177.600 175.900 -0.139 0.000 1.166 131 Y CA 1.388 59.406 58.100 -0.137 0.000 1.203 131 Y CB -1.350 37.051 38.460 -0.098 0.000 0.977 131 Y HN 0.230 nan 8.280 nan 0.000 0.529 132 Q N 1.210 120.502 119.800 -0.846 0.000 2.181 132 Q HA -0.102 4.502 4.340 0.440 0.000 0.205 132 Q C 1.936 177.786 176.000 -0.249 0.000 0.980 132 Q CA 2.468 57.901 55.803 -0.616 0.000 0.862 132 Q CB -0.378 28.006 28.738 -0.590 0.000 0.905 132 Q HN 0.941 nan 8.270 nan 0.000 0.429 133 I N -4.215 116.230 120.570 -0.208 0.000 4.025 133 I HA 0.303 4.737 4.170 0.440 0.000 0.336 133 I C 1.159 177.244 176.117 -0.054 0.000 1.390 133 I CA -0.109 61.131 61.300 -0.100 0.000 1.099 133 I CB 0.576 38.516 38.000 -0.100 0.000 1.049 133 I HN -0.158 nan 8.210 nan 0.000 0.394 134 S N 1.117 116.712 115.700 -0.176 0.000 2.353 134 S HA -0.225 4.509 4.470 0.440 0.000 0.222 134 S C 2.078 176.546 174.600 -0.220 0.000 1.035 134 S CA 2.144 60.145 58.200 -0.332 0.000 1.025 134 S CB -0.342 62.160 63.200 -1.163 0.000 0.902 134 S HN 0.702 nan 8.310 nan 0.000 0.440 135 S N 1.637 117.275 115.700 -0.103 0.000 2.343 135 S HA -0.037 4.697 4.470 0.440 0.000 0.219 135 S C -0.618 173.982 174.600 0.000 0.000 1.033 135 S CA 1.408 59.653 58.200 0.075 0.000 1.014 135 S CB -1.108 62.208 63.200 0.193 0.000 0.915 135 S HN 0.381 nan 8.310 nan 0.000 0.435 136 P HA -0.079 nan 4.420 nan 0.000 0.218 136 P C 1.345 178.777 177.300 0.220 0.000 1.149 136 P CA 0.862 64.110 63.100 0.246 0.000 0.817 136 P CB -0.255 31.562 31.700 0.195 0.000 0.785 137 F N 1.139 121.109 119.950 0.034 0.000 2.146 137 F HA -0.134 4.658 4.527 0.441 0.000 0.298 137 F C 2.175 178.012 175.800 0.062 0.000 1.096 137 F CA 0.997 59.019 58.000 0.038 0.000 1.275 137 F CB -0.997 38.010 39.000 0.012 0.000 1.008 137 F HN -0.320 nan 8.300 nan 0.000 0.480 138 V N 0.019 119.913 119.914 -0.034 0.000 2.287 138 V HA -0.329 4.055 4.120 0.440 0.000 0.248 138 V C 2.361 178.360 176.094 -0.158 0.000 1.053 138 V CA 2.119 64.331 62.300 -0.146 0.000 1.027 138 V CB -0.912 30.811 31.823 -0.167 0.000 0.646 138 V HN 0.235 nan 8.190 nan 0.000 0.447 139 F N 0.573 120.538 119.950 0.026 0.000 2.134 139 F HA -0.143 4.647 4.527 0.440 0.000 0.299 139 F C 2.373 178.151 175.800 -0.037 0.000 1.097 139 F CA 1.774 59.778 58.000 0.007 0.000 1.264 139 F CB -0.894 38.162 39.000 0.092 0.000 1.001 139 F HN 0.087 nan 8.300 nan 0.000 0.479 140 K N 0.650 121.127 120.400 0.128 0.000 2.063 140 K HA -0.183 4.401 4.320 0.440 0.000 0.208 140 K C 2.087 178.683 176.600 -0.006 0.000 1.048 140 K CA 1.359 57.676 56.287 0.049 0.000 0.928 140 K CB -0.373 32.149 32.500 0.037 0.000 0.713 140 K HN 0.250 nan 8.250 nan 0.000 0.442 141 L N 0.414 121.532 121.223 -0.175 0.000 2.017 141 L HA -0.203 4.401 4.340 0.440 0.000 0.208 141 L C 2.272 179.284 176.870 0.236 0.000 1.073 141 L CA 0.602 55.439 54.840 -0.005 0.000 0.745 141 L CB -0.418 41.535 42.059 -0.177 0.000 0.894 141 L HN 0.227 nan 8.230 nan 0.000 0.432 142 L N -0.482 120.796 121.223 0.092 0.000 2.131 142 L HA -0.179 4.425 4.340 0.440 0.000 0.210 142 L C 2.122 178.955 176.870 -0.062 0.000 1.092 142 L CA 1.720 56.568 54.840 0.014 0.000 0.759 142 L CB -0.662 41.355 42.059 -0.069 0.000 0.903 142 L HN 0.240 nan 8.230 nan 0.000 0.435 143 L N -2.292 118.903 121.223 -0.047 0.000 2.607 143 L HA 0.081 4.685 4.340 0.440 0.000 0.228 143 L C 0.511 177.341 176.870 -0.067 0.000 1.123 143 L CA -0.379 54.403 54.840 -0.097 0.000 0.890 143 L CB -0.374 41.642 42.059 -0.071 0.000 1.103 143 L HN 0.173 nan 8.230 nan 0.000 0.468 144 H N 1.933 120.966 119.070 -0.062 0.000 2.848 144 H HA 0.257 5.076 4.556 0.439 0.000 0.341 144 H C -0.237 174.967 175.328 -0.207 0.000 1.060 144 H CA 0.246 56.270 56.048 -0.040 0.000 1.444 144 H CB 0.519 30.355 29.762 0.124 0.000 1.446 144 H HN -0.070 nan 8.280 nan 0.000 0.583 145 R N 4.445 124.457 120.500 -0.813 0.000 2.807 145 R HA 0.344 4.948 4.340 0.440 0.000 0.276 145 R C -2.527 173.356 176.300 -0.694 0.000 0.979 145 R CA -2.227 53.432 56.100 -0.735 0.000 0.928 145 R CB 0.728 30.738 30.300 -0.483 0.000 1.191 145 R HN 0.647 nan 8.270 nan 0.000 0.471 146 P HA 0.114 nan 4.420 nan 0.000 0.270 146 P C -0.359 176.831 177.300 -0.183 0.000 1.223 146 P CA -0.198 62.798 63.100 -0.174 0.000 0.785 146 P CB 0.237 32.005 31.700 0.114 0.000 0.923 147 F N 0.937 120.847 119.950 -0.067 0.000 2.629 147 F HA 0.066 4.855 4.527 0.438 0.000 0.377 147 F C 1.114 176.858 175.800 -0.093 0.000 1.101 147 F CA 0.470 58.389 58.000 -0.134 0.000 1.301 147 F CB -0.499 38.401 39.000 -0.167 0.000 1.062 147 F HN 0.184 nan 8.300 nan 0.000 0.583 148 F N 1.450 121.394 119.950 -0.010 0.000 2.380 148 F HA 0.555 5.345 4.527 0.439 0.000 0.321 148 F C 1.089 176.899 175.800 0.018 0.000 1.103 148 F CA -1.308 56.580 58.000 -0.186 0.000 1.067 148 F CB 0.627 39.334 39.000 -0.488 0.000 1.265 148 F HN 0.456 nan 8.300 nan 0.000 0.517 149 R N 0.255 120.901 120.500 0.244 0.000 2.052 149 R HA 0.193 4.797 4.340 0.440 0.000 0.224 149 R C -0.293 176.136 176.300 0.215 0.000 1.149 149 R CA 1.549 57.740 56.100 0.151 0.000 0.962 149 R CB -0.145 30.244 30.300 0.149 0.000 0.856 149 R HN 0.940 nan 8.270 nan 0.000 0.433 150 C N -2.247 117.308 119.300 0.426 0.000 3.311 150 C HA 0.861 5.585 4.460 0.440 0.000 0.325 150 C C -1.316 173.934 174.990 0.434 0.000 1.352 150 C CA -0.968 58.314 59.018 0.441 0.000 1.308 150 C CB 1.363 29.233 27.740 0.217 0.000 1.619 150 C HN 0.403 nan 8.230 nan 0.000 0.469 151 A N 1.991 125.026 122.820 0.358 0.000 2.371 151 A HA 0.843 5.427 4.320 0.440 0.000 0.311 151 A C -1.013 176.635 177.584 0.107 0.000 1.068 151 A CA -0.479 51.628 52.037 0.116 0.000 0.744 151 A CB 0.765 19.778 19.000 0.020 0.000 1.239 151 A HN 0.926 nan 8.150 nan 0.000 0.435 152 I N 3.417 124.008 120.570 0.034 0.000 2.382 152 I HA 0.393 4.827 4.170 0.440 0.000 0.285 152 I C -0.752 175.336 176.117 -0.049 0.000 1.007 152 I CA -0.142 61.171 61.300 0.021 0.000 1.142 152 I CB 0.669 38.679 38.000 0.016 0.000 1.289 152 I HN 0.513 nan 8.210 nan 0.000 0.453 153 L N 5.991 127.160 121.223 -0.089 0.000 2.386 153 L HA 0.583 5.187 4.340 0.440 0.000 0.271 153 L C -0.322 176.293 176.870 -0.426 0.000 0.993 153 L CA -0.776 53.871 54.840 -0.321 0.000 0.819 153 L CB 2.416 44.197 42.059 -0.463 0.000 1.294 153 L HN 0.448 nan 8.230 nan 0.000 0.414 154 M N 2.962 122.291 119.600 -0.451 0.000 2.157 154 M HA 0.594 5.338 4.480 0.440 0.000 0.354 154 M C -1.488 174.547 176.300 -0.442 0.000 1.170 154 M CA 0.326 55.462 55.300 -0.273 0.000 1.060 154 M CB 0.448 33.020 32.600 -0.046 0.000 1.615 154 M HN 0.284 nan 8.290 nan 0.000 0.460 155 F N 1.247 121.237 119.950 0.068 0.000 2.640 155 F HA 0.496 5.289 4.527 0.444 0.000 0.324 155 F C 0.071 175.889 175.800 0.030 0.000 1.077 155 F CA -0.821 57.195 58.000 0.027 0.000 0.965 155 F CB 1.469 40.562 39.000 0.155 0.000 1.351 155 F HN 0.462 nan 8.300 nan 0.000 0.487 156 Q N 0.573 120.514 119.800 0.235 0.000 2.395 156 Q HA 0.102 4.706 4.340 0.440 0.000 0.271 156 Q C 1.107 177.196 176.000 0.149 0.000 1.026 156 Q CA -0.146 55.724 55.803 0.112 0.000 0.900 156 Q CB 0.992 29.754 28.738 0.041 0.000 1.266 156 Q HN 0.485 nan 8.270 nan 0.000 0.430 157 R N 2.197 122.748 120.500 0.084 0.000 2.096 157 R HA -0.256 4.348 4.340 0.440 0.000 0.240 157 R C 1.692 178.008 176.300 0.028 0.000 1.139 157 R CA 2.406 58.545 56.100 0.064 0.000 0.952 157 R CB -0.176 30.159 30.300 0.058 0.000 0.854 157 R HN 0.817 nan 8.270 nan 0.000 0.436 158 E N -1.259 118.959 120.200 0.031 0.000 2.077 158 E HA -0.216 4.398 4.350 0.440 0.000 0.193 158 E C 1.776 178.373 176.600 -0.005 0.000 0.989 158 E CA 1.315 57.718 56.400 0.006 0.000 0.800 158 E CB -0.283 29.417 29.700 0.000 0.000 0.746 158 E HN 0.423 nan 8.360 nan 0.000 0.452 159 F N 0.996 120.885 119.950 -0.103 0.000 2.134 159 F HA -0.171 4.622 4.527 0.443 0.000 0.299 159 F C 2.115 177.776 175.800 -0.232 0.000 1.097 159 F CA 1.628 59.521 58.000 -0.180 0.000 1.264 159 F CB -0.379 38.500 39.000 -0.202 0.000 1.001 159 F HN 0.094 nan 8.300 nan 0.000 0.479 160 A N 0.520 123.355 122.820 0.024 0.000 1.877 160 A HA -0.160 4.424 4.320 0.440 0.000 0.216 160 A C 2.273 179.709 177.584 -0.247 0.000 1.186 160 A CA 1.827 53.809 52.037 -0.090 0.000 0.620 160 A CB -1.207 17.733 19.000 -0.100 0.000 0.822 160 A HN 0.484 nan 8.150 nan 0.000 0.443 161 L N -1.157 119.935 121.223 -0.218 0.000 2.083 161 L HA -0.199 4.405 4.340 0.440 0.000 0.209 161 L C 2.885 179.675 176.870 -0.133 0.000 1.083 161 L CA 1.381 56.130 54.840 -0.151 0.000 0.752 161 L CB -0.492 41.522 42.059 -0.074 0.000 0.899 161 L HN 0.385 nan 8.230 nan 0.000 0.433 162 R N -0.003 120.372 120.500 -0.208 0.000 2.081 162 R HA -0.130 4.474 4.340 0.440 0.000 0.235 162 R C 2.303 178.436 176.300 -0.278 0.000 1.131 162 R CA 1.139 57.089 56.100 -0.250 0.000 0.960 162 R CB -0.406 29.662 30.300 -0.386 0.000 0.856 162 R HN 0.325 nan 8.270 nan 0.000 0.436 163 L N 0.663 121.664 121.223 -0.370 0.000 2.079 163 L HA -0.139 4.465 4.340 0.440 0.000 0.210 163 L C 2.176 178.980 176.870 -0.109 0.000 1.081 163 L CA 1.071 55.739 54.840 -0.286 0.000 0.752 163 L CB -0.333 41.561 42.059 -0.274 0.000 0.896 163 L HN 0.171 nan 8.230 nan 0.000 0.433 164 V N -3.821 116.055 119.914 -0.063 0.000 3.621 164 V HA 0.401 4.785 4.120 0.440 0.000 0.285 164 V C 1.109 177.237 176.094 0.057 0.000 1.346 164 V CA -0.195 62.117 62.300 0.019 0.000 1.104 164 V CB -0.798 31.054 31.823 0.048 0.000 0.913 164 V HN 0.162 nan 8.190 nan 0.000 0.432 165 A N 1.316 124.175 122.820 0.066 0.000 2.498 165 A HA 0.392 4.976 4.320 0.440 0.000 0.239 165 A C 0.435 178.149 177.584 0.216 0.000 1.068 165 A CA 0.114 52.234 52.037 0.138 0.000 0.766 165 A CB 0.050 19.152 19.000 0.171 0.000 1.003 165 A HN 0.663 nan 8.150 nan 0.000 0.497 166 K N 2.218 122.662 120.400 0.072 0.000 2.095 166 K HA 0.452 5.036 4.320 0.440 0.000 0.252 166 K C -2.713 173.581 176.600 -0.510 0.000 0.977 166 K CA -1.841 54.377 56.287 -0.115 0.000 0.900 166 K CB 0.594 33.050 32.500 -0.073 0.000 1.060 166 K HN 0.370 nan 8.250 nan 0.000 0.449 167 P HA -0.052 nan 4.420 nan 0.000 0.267 167 P C -0.306 176.792 177.300 -0.337 0.000 1.200 167 P CA 0.019 62.556 63.100 -0.938 0.000 0.772 167 P CB 0.397 31.783 31.700 -0.523 0.000 0.855 168 G N 2.411 111.111 108.800 -0.167 0.000 2.977 168 G HA2 0.104 4.328 3.960 0.440 0.000 0.306 168 G HA3 0.104 4.328 3.960 0.440 0.000 0.306 168 G C -0.386 174.519 174.900 0.007 0.000 0.885 168 G CA -0.244 44.830 45.100 -0.043 0.000 1.649 168 G HN 0.319 nan 8.290 nan 0.000 0.514 169 D N 0.850 121.258 120.400 0.013 0.000 2.400 169 D HA 0.009 4.913 4.640 0.440 0.000 0.238 169 D C 1.463 177.830 176.300 0.113 0.000 1.157 169 D CA -0.105 53.933 54.000 0.064 0.000 0.889 169 D CB 1.326 42.172 40.800 0.078 0.000 1.199 169 D HN 0.245 nan 8.370 nan 0.000 0.436 170 K N 1.141 121.588 120.400 0.078 0.000 2.160 170 K HA -0.127 4.457 4.320 0.440 0.000 0.206 170 K C 1.404 178.056 176.600 0.087 0.000 1.047 170 K CA 0.965 57.297 56.287 0.075 0.000 0.930 170 K CB -0.045 32.483 32.500 0.047 0.000 0.720 170 K HN 0.417 nan 8.250 nan 0.000 0.450 171 L N 0.441 121.715 121.223 0.085 0.000 2.611 171 L HA 0.049 4.653 4.340 0.440 0.000 0.229 171 L C 0.361 177.286 176.870 0.090 0.000 1.137 171 L CA -0.489 54.384 54.840 0.056 0.000 0.901 171 L CB -0.118 41.948 42.059 0.011 0.000 1.098 171 L HN 0.073 nan 8.230 nan 0.000 0.456 172 Y N 1.910 122.227 120.300 0.029 0.000 2.465 172 Y HA 0.226 5.034 4.550 0.430 0.000 0.331 172 Y C 0.440 176.403 175.900 0.105 0.000 1.102 172 Y CA -1.077 57.057 58.100 0.058 0.000 1.358 172 Y CB 0.257 38.787 38.460 0.117 0.000 1.213 172 Y HN 0.259 nan 8.280 nan 0.000 0.525 173 C N 4.084 123.100 119.300 -0.473 0.000 3.276 173 C HA 0.468 5.192 4.460 0.440 0.000 0.370 173 C C 1.409 175.721 174.990 -1.129 0.000 1.624 173 C CA -0.837 57.870 59.018 -0.517 0.000 1.179 173 C CB 1.238 28.829 27.740 -0.249 0.000 1.909 173 C HN 0.917 nan 8.230 nan 0.000 0.434 174 R N -0.090 119.775 120.500 -1.059 0.000 2.091 174 R HA -0.121 4.483 4.340 0.440 0.000 0.238 174 R C 1.828 177.842 176.300 -0.477 0.000 1.136 174 R CA 2.176 57.705 56.100 -0.951 0.000 0.959 174 R CB -0.467 29.540 30.300 -0.490 0.000 0.856 174 R HN 0.749 nan 8.270 nan 0.000 0.437 175 L N 0.855 121.873 121.223 -0.341 0.000 2.017 175 L HA -0.154 4.450 4.340 0.440 0.000 0.208 175 L C 2.107 178.797 176.870 -0.301 0.000 1.073 175 L CA 2.071 56.748 54.840 -0.273 0.000 0.745 175 L CB -0.378 41.422 42.059 -0.433 0.000 0.894 175 L HN 0.211 nan 8.230 nan 0.000 0.432 176 S N -0.202 115.271 115.700 -0.378 0.000 2.359 176 S HA -0.274 4.460 4.470 0.440 0.000 0.222 176 S C 2.024 176.525 174.600 -0.166 0.000 1.038 176 S CA 2.112 60.155 58.200 -0.262 0.000 1.051 176 S CB -0.729 62.309 63.200 -0.269 0.000 0.944 176 S HN 0.567 nan 8.310 nan 0.000 0.433 177 I N 1.578 121.963 120.570 -0.308 0.000 2.353 177 I HA -0.170 4.264 4.170 0.440 0.000 0.248 177 I C 1.715 177.906 176.117 0.123 0.000 1.119 177 I CA 1.106 62.372 61.300 -0.056 0.000 1.417 177 I CB -0.130 37.773 38.000 -0.162 0.000 1.078 177 I HN 0.161 nan 8.210 nan 0.000 0.421 178 N N 0.417 119.194 118.700 0.127 0.000 2.142 178 N HA -0.134 4.870 4.740 0.440 0.000 0.186 178 N C 1.720 177.348 175.510 0.197 0.000 1.023 178 N CA 1.947 55.208 53.050 0.351 0.000 0.852 178 N CB -0.675 38.148 38.487 0.561 0.000 0.998 178 N HN 0.297 nan 8.380 nan 0.000 0.424 179 T N 1.328 115.935 114.554 0.088 0.000 2.708 179 T HA -0.129 4.485 4.350 0.440 0.000 0.266 179 T C 1.824 176.532 174.700 0.014 0.000 1.037 179 T CA 1.212 63.321 62.100 0.014 0.000 1.146 179 T CB -0.285 68.544 68.868 -0.065 0.000 0.865 179 T HN 0.344 nan 8.240 nan 0.000 0.435 180 Q N 0.205 120.022 119.800 0.029 0.000 2.224 180 Q HA 0.029 4.633 4.340 0.440 0.000 0.203 180 Q C 2.276 178.283 176.000 0.012 0.000 0.970 180 Q CA 0.677 56.504 55.803 0.039 0.000 0.865 180 Q CB -0.309 28.482 28.738 0.087 0.000 0.922 180 Q HN 0.334 nan 8.270 nan 0.000 0.445 181 L N 0.100 121.317 121.223 -0.011 0.000 2.046 181 L HA -0.140 4.464 4.340 0.440 0.000 0.208 181 L C 1.600 178.387 176.870 -0.137 0.000 1.077 181 L CA 1.769 56.528 54.840 -0.134 0.000 0.747 181 L CB -0.021 41.822 42.059 -0.361 0.000 0.896 181 L HN 0.182 nan 8.230 nan 0.000 0.432 182 L N -0.981 120.179 121.223 -0.106 0.000 2.585 182 L HA 0.417 5.021 4.340 0.440 0.000 0.226 182 L C 0.452 177.275 176.870 -0.080 0.000 1.113 182 L CA 0.124 54.897 54.840 -0.112 0.000 0.876 182 L CB -0.205 41.759 42.059 -0.159 0.000 1.072 182 L HN 0.299 nan 8.230 nan 0.000 0.468 183 A N -0.002 122.785 122.820 -0.054 0.000 2.606 183 A HA 0.674 5.258 4.320 0.440 0.000 0.293 183 A C -0.956 176.617 177.584 -0.019 0.000 1.082 183 A CA -0.700 51.312 52.037 -0.041 0.000 0.685 183 A CB 1.200 20.197 19.000 -0.005 0.000 1.284 183 A HN 0.075 nan 8.150 nan 0.000 0.408 184 R N 0.141 120.633 120.500 -0.013 0.000 2.254 184 R HA 0.532 5.136 4.340 0.440 0.000 0.318 184 R C -0.888 175.437 176.300 0.042 0.000 1.031 184 R CA -0.383 55.724 56.100 0.011 0.000 0.905 184 R CB 1.639 31.941 30.300 0.003 0.000 1.050 184 R HN 0.493 nan 8.270 nan 0.000 0.456 185 V N 3.601 123.547 119.914 0.054 0.000 2.588 185 V HA 0.402 4.786 4.120 0.440 0.000 0.304 185 V C -1.340 174.807 176.094 0.089 0.000 1.042 185 V CA -0.544 61.804 62.300 0.079 0.000 0.877 185 V CB 2.033 33.894 31.823 0.064 0.000 0.996 185 V HN 0.738 nan 8.190 nan 0.000 0.425 186 D N 3.655 124.124 120.400 0.116 0.000 2.896 186 D HA 0.283 5.187 4.640 0.440 0.000 0.241 186 D C -1.064 175.352 176.300 0.194 0.000 1.188 186 D CA -0.312 53.765 54.000 0.129 0.000 0.879 186 D CB 1.930 42.788 40.800 0.097 0.000 1.553 186 D HN 0.825 nan 8.370 nan 0.000 0.515 187 H N 2.939 122.053 119.070 0.075 0.000 2.864 187 H HA 0.177 4.997 4.556 0.441 0.000 0.281 187 H C 0.691 176.060 175.328 0.068 0.000 1.093 187 H CA -0.378 55.720 56.048 0.083 0.000 1.453 187 H CB 0.806 30.612 29.762 0.073 0.000 1.462 187 H HN 0.327 nan 8.280 nan 0.000 0.480 188 L N 5.215 126.522 121.223 0.139 0.000 2.221 188 L HA 0.155 4.759 4.340 0.440 0.000 0.202 188 L C 0.621 177.451 176.870 -0.067 0.000 1.074 188 L CA 0.456 55.310 54.840 0.022 0.000 0.795 188 L CB 0.222 42.320 42.059 0.064 0.000 0.960 188 L HN 0.652 nan 8.230 nan 0.000 0.458 189 M N -1.711 117.858 119.600 -0.050 0.000 2.471 189 M HA 0.402 5.146 4.480 0.440 0.000 0.284 189 M C -1.775 174.538 176.300 0.022 0.000 1.203 189 M CA -0.792 54.472 55.300 -0.059 0.000 0.915 189 M CB 2.448 35.042 32.600 -0.010 0.000 1.734 189 M HN -0.242 nan 8.290 nan 0.000 0.485 190 K N 2.056 122.460 120.400 0.007 0.000 2.205 190 K HA 0.645 5.229 4.320 0.440 0.000 0.279 190 K C -1.128 175.522 176.600 0.084 0.000 1.027 190 K CA -0.714 55.632 56.287 0.098 0.000 0.932 190 K CB 2.091 34.633 32.500 0.069 0.000 1.032 190 K HN 0.551 nan 8.250 nan 0.000 0.466 191 V N 2.296 122.285 119.914 0.125 0.000 2.443 191 V HA 0.241 4.625 4.120 0.440 0.000 0.293 191 V C 0.491 176.679 176.094 0.157 0.000 1.021 191 V CA -1.064 61.303 62.300 0.112 0.000 0.848 191 V CB 1.550 33.456 31.823 0.138 0.000 0.998 191 V HN 0.962 nan 8.190 nan 0.000 0.424 192 G N 3.338 112.197 108.800 0.099 0.000 2.491 192 G HA2 0.165 4.389 3.960 0.440 0.000 0.238 192 G HA3 0.165 4.389 3.960 0.440 0.000 0.238 192 G C 0.890 175.908 174.900 0.196 0.000 1.277 192 G CA -0.013 45.151 45.100 0.108 0.000 0.851 192 G HN 0.980 nan 8.290 nan 0.000 0.573 193 K N 0.665 121.170 120.400 0.174 0.000 2.280 193 K HA -0.152 4.432 4.320 0.440 0.000 0.202 193 K C 1.573 178.323 176.600 0.249 0.000 1.047 193 K CA 1.441 57.861 56.287 0.222 0.000 0.942 193 K CB -0.148 32.382 32.500 0.050 0.000 0.739 193 K HN 0.536 nan 8.250 nan 0.000 0.457 194 N N 1.402 120.180 118.700 0.130 0.000 2.519 194 N HA -0.161 4.843 4.740 0.440 0.000 0.186 194 N C 0.619 176.153 175.510 0.039 0.000 1.062 194 N CA 0.886 53.981 53.050 0.075 0.000 0.910 194 N CB -0.468 38.041 38.487 0.037 0.000 0.958 194 N HN 0.352 nan 8.380 nan 0.000 0.445 195 N N -0.168 118.527 118.700 -0.007 0.000 2.398 195 N HA 0.085 5.089 4.740 0.440 0.000 0.188 195 N C -0.518 174.761 175.510 -0.385 0.000 1.122 195 N CA 0.239 53.145 53.050 -0.240 0.000 0.866 195 N CB 0.160 38.407 38.487 -0.400 0.000 0.970 195 N HN 0.178 nan 8.380 nan 0.000 0.462 196 F N 0.154 120.109 119.950 0.007 0.000 2.538 196 F HA 0.486 5.277 4.527 0.440 0.000 0.325 196 F C 0.649 176.474 175.800 0.041 0.000 1.066 196 F CA -0.937 57.080 58.000 0.029 0.000 0.946 196 F CB 1.759 40.787 39.000 0.047 0.000 1.199 196 F HN -0.475 nan 8.300 nan 0.000 0.473 197 R N 2.314 122.959 120.500 0.242 0.000 2.451 197 R HA 0.400 5.004 4.340 0.440 0.000 0.307 197 R C -2.812 173.577 176.300 0.149 0.000 0.965 197 R CA -1.849 54.345 56.100 0.157 0.000 0.865 197 R CB 2.147 32.495 30.300 0.080 0.000 1.174 197 R HN 0.277 nan 8.270 nan 0.000 0.455 198 P HA 0.183 nan 4.420 nan 0.000 0.274 198 P C -2.660 174.807 177.300 0.278 0.000 1.237 198 P CA -1.677 61.524 63.100 0.168 0.000 0.793 198 P CB 0.296 32.070 31.700 0.124 0.000 0.977 199 P HA 0.168 nan 4.420 nan 0.000 0.271 199 P C -2.268 174.975 177.300 -0.094 0.000 1.216 199 P CA -1.275 61.886 63.100 0.103 0.000 0.776 199 P CB -0.681 31.065 31.700 0.076 0.000 0.881 200 P HA 0.200 nan 4.420 nan 0.000 0.277 200 P C 0.475 177.607 177.300 -0.281 0.000 1.276 200 P CA -0.231 62.435 63.100 -0.723 0.000 0.788 200 P CB 1.139 32.224 31.700 -1.025 0.000 1.114 201 K N -0.746 119.526 120.400 -0.213 0.000 2.361 201 K HA 0.121 4.705 4.320 0.440 0.000 0.196 201 K C 0.731 177.265 176.600 -0.110 0.000 1.039 201 K CA 0.523 56.740 56.287 -0.116 0.000 1.001 201 K CB -0.091 32.357 32.500 -0.087 0.000 0.795 201 K HN 0.356 nan 8.250 nan 0.000 0.495 202 V N -1.189 118.637 119.914 -0.148 0.000 2.960 202 V HA 0.369 4.753 4.120 0.440 0.000 0.315 202 V C -0.268 175.774 176.094 -0.088 0.000 1.087 202 V CA -1.319 60.918 62.300 -0.105 0.000 0.982 202 V CB 2.050 33.805 31.823 -0.114 0.000 1.039 202 V HN -0.101 nan 8.190 nan 0.000 0.437 203 E N 1.480 121.665 120.200 -0.025 0.000 2.408 203 E HA 0.417 5.031 4.350 0.440 0.000 0.259 203 E C -0.160 176.462 176.600 0.038 0.000 1.110 203 E CA 0.084 56.501 56.400 0.029 0.000 0.929 203 E CB 1.163 30.895 29.700 0.054 0.000 0.971 203 E HN 0.846 nan 8.360 nan 0.000 0.438 204 S N 0.169 115.935 115.700 0.109 0.000 2.715 204 S HA 0.642 5.376 4.470 0.440 0.000 0.307 204 S C -0.525 174.194 174.600 0.200 0.000 1.119 204 S CA -0.707 57.578 58.200 0.142 0.000 0.937 204 S CB 1.835 65.153 63.200 0.196 0.000 1.150 204 S HN 0.354 nan 8.310 nan 0.000 0.521 205 S N 0.529 116.362 115.700 0.223 0.000 2.541 205 S HA 0.548 5.282 4.470 0.440 0.000 0.271 205 S C -1.227 173.518 174.600 0.241 0.000 1.133 205 S CA -0.598 57.775 58.200 0.288 0.000 0.876 205 S CB 1.573 64.938 63.200 0.275 0.000 1.105 205 S HN 0.440 nan 8.310 nan 0.000 0.470 206 V N 2.864 122.918 119.914 0.234 0.000 2.439 206 V HA 0.595 4.979 4.120 0.440 0.000 0.282 206 V C -0.298 175.942 176.094 0.243 0.000 1.039 206 V CA -0.436 61.960 62.300 0.160 0.000 0.913 206 V CB 1.459 33.337 31.823 0.092 0.000 0.983 206 V HN 0.648 nan 8.190 nan 0.000 0.460 207 V N 5.280 125.320 119.914 0.209 0.000 2.769 207 V HA 0.559 4.943 4.120 0.440 0.000 0.312 207 V C -0.000 176.204 176.094 0.184 0.000 1.061 207 V CA -0.873 61.580 62.300 0.255 0.000 0.931 207 V CB 2.205 34.260 31.823 0.386 0.000 1.010 207 V HN 0.861 nan 8.190 nan 0.000 0.433 208 R N 3.817 124.419 120.500 0.170 0.000 2.407 208 R HA 0.672 5.276 4.340 0.440 0.000 0.303 208 R C -1.475 174.928 176.300 0.171 0.000 0.981 208 R CA -0.494 55.696 56.100 0.151 0.000 0.905 208 R CB 1.096 31.466 30.300 0.117 0.000 1.099 208 R HN 0.688 nan 8.270 nan 0.000 0.459 209 I N 4.071 124.763 120.570 0.204 0.000 2.439 209 I HA 0.231 4.665 4.170 0.440 0.000 0.285 209 I C -0.560 175.697 176.117 0.233 0.000 1.021 209 I CA -0.473 60.954 61.300 0.213 0.000 1.091 209 I CB 2.009 40.168 38.000 0.265 0.000 1.242 209 I HN 0.499 nan 8.210 nan 0.000 0.439 210 E N 8.082 128.347 120.200 0.108 0.000 2.114 210 E HA 0.335 4.949 4.350 0.440 0.000 0.266 210 E C -2.516 174.023 176.600 -0.101 0.000 0.896 210 E CA -1.988 54.421 56.400 0.015 0.000 0.750 210 E CB 1.476 31.180 29.700 0.007 0.000 1.121 210 E HN 0.220 nan 8.360 nan 0.000 0.413 211 P HA -0.001 nan 4.420 nan 0.000 0.271 211 P C -0.702 176.419 177.300 -0.298 0.000 1.220 211 P CA -0.140 62.806 63.100 -0.257 0.000 0.768 211 P CB 0.512 32.006 31.700 -0.342 0.000 0.848 212 K N 2.798 123.057 120.400 -0.235 0.000 2.412 212 K HA 0.131 4.715 4.320 0.440 0.000 0.284 212 K C 0.300 176.597 176.600 -0.505 0.000 1.046 212 K CA 0.283 56.406 56.287 -0.273 0.000 0.999 212 K CB -0.108 32.292 32.500 -0.166 0.000 0.941 212 K HN 0.346 nan 8.250 nan 0.000 0.474 213 N N 4.242 122.596 118.700 -0.576 0.000 2.504 213 N HA 0.265 5.269 4.740 0.440 0.000 0.280 213 N C -2.527 172.743 175.510 -0.401 0.000 1.052 213 N CA -1.711 50.838 53.050 -0.834 0.000 0.887 213 N CB 0.963 38.789 38.487 -1.102 0.000 1.323 213 N HN 0.347 nan 8.380 nan 0.000 0.509 214 P HA 0.438 nan 4.420 nan 0.000 0.274 214 P C -2.748 174.446 177.300 -0.177 0.000 1.237 214 P CA -0.888 62.087 63.100 -0.208 0.000 0.793 214 P CB 0.308 31.969 31.700 -0.066 0.000 0.977 215 P HA 0.243 nan 4.420 nan 0.000 0.276 215 P C -2.384 174.895 177.300 -0.034 0.000 1.261 215 P CA -1.446 61.629 63.100 -0.042 0.000 0.800 215 P CB -0.907 30.830 31.700 0.062 0.000 1.066 216 P HA 0.123 nan 4.420 nan 0.000 0.268 216 P C -2.134 175.165 177.300 -0.001 0.000 1.208 216 P CA -1.212 61.865 63.100 -0.038 0.000 0.777 216 P CB -1.165 30.483 31.700 -0.086 0.000 0.875 217 P HA 0.244 nan 4.420 nan 0.000 0.225 217 P C -0.488 176.873 177.300 0.102 0.000 1.813 217 P CA -0.027 63.112 63.100 0.066 0.000 1.013 217 P CB -0.622 31.122 31.700 0.072 0.000 1.961 218 I N -1.693 118.928 120.570 0.084 0.000 2.569 218 I HA 0.466 4.900 4.170 0.440 0.000 0.290 218 I C -0.839 175.369 176.117 0.151 0.000 1.088 218 I CA -1.185 60.193 61.300 0.130 0.000 1.047 218 I CB 2.082 40.131 38.000 0.081 0.000 1.237 218 I HN -0.190 nan 8.210 nan 0.000 0.421 219 N N 5.364 124.186 118.700 0.205 0.000 2.406 219 N HA -0.015 4.989 4.740 0.440 0.000 0.265 219 N C 0.399 176.061 175.510 0.253 0.000 1.203 219 N CA 0.276 53.453 53.050 0.210 0.000 0.945 219 N CB 0.323 38.936 38.487 0.209 0.000 1.165 219 N HN 0.829 nan 8.380 nan 0.000 0.485 220 F N 4.371 124.374 119.950 0.089 0.000 2.216 220 F HA -0.163 4.635 4.527 0.452 0.000 0.300 220 F C 1.863 177.747 175.800 0.141 0.000 1.085 220 F CA 1.366 59.420 58.000 0.090 0.000 1.326 220 F CB 0.280 39.288 39.000 0.013 0.000 1.027 220 F HN 0.578 nan 8.300 nan 0.000 0.497 221 Q N 0.434 120.282 119.800 0.079 0.000 2.020 221 Q HA -0.189 4.415 4.340 0.440 0.000 0.202 221 Q C 2.191 178.187 176.000 -0.007 0.000 0.982 221 Q CA 2.088 57.884 55.803 -0.012 0.000 0.838 221 Q CB -0.525 28.258 28.738 0.074 0.000 0.899 221 Q HN 0.454 nan 8.270 nan 0.000 0.423 222 E N -0.021 120.251 120.200 0.119 0.000 2.058 222 E HA -0.219 4.395 4.350 0.440 0.000 0.194 222 E C 1.689 178.341 176.600 0.086 0.000 0.997 222 E CA 1.054 57.575 56.400 0.202 0.000 0.801 222 E CB -0.438 29.453 29.700 0.318 0.000 0.746 222 E HN 0.528 nan 8.360 nan 0.000 0.450 223 W N 2.456 123.679 121.300 -0.129 0.000 2.317 223 W HA -0.261 4.707 4.660 0.512 0.000 0.318 223 W C 1.685 177.954 176.519 -0.416 0.000 1.227 223 W CA 2.089 59.297 57.345 -0.228 0.000 1.269 223 W CB -0.431 28.917 29.460 -0.186 0.000 1.155 223 W HN 0.071 nan 8.180 nan 0.000 0.484 224 D N -0.416 119.735 120.400 -0.415 0.000 2.144 224 D HA -0.091 4.813 4.640 0.440 0.000 0.199 224 D C 2.496 178.538 176.300 -0.430 0.000 0.984 224 D CA 2.252 55.914 54.000 -0.563 0.000 0.834 224 D CB -0.766 39.568 40.800 -0.776 0.000 0.955 224 D HN 0.163 nan 8.370 nan 0.000 0.465 225 G N 0.514 109.132 108.800 -0.304 0.000 2.491 225 G HA2 -0.270 3.954 3.960 0.440 0.000 0.218 225 G HA3 -0.270 3.954 3.960 0.440 0.000 0.218 225 G C 1.527 176.165 174.900 -0.436 0.000 1.180 225 G CA 1.033 46.006 45.100 -0.212 0.000 0.774 225 G HN 0.368 nan 8.290 nan 0.000 0.562 226 L N 0.688 121.418 121.223 -0.820 0.000 2.046 226 L HA 0.002 4.606 4.340 0.440 0.000 0.208 226 L C 2.926 179.471 176.870 -0.541 0.000 1.077 226 L CA 1.468 55.712 54.840 -0.993 0.000 0.747 226 L CB -0.579 40.848 42.059 -1.054 0.000 0.896 226 L HN 0.090 nan 8.230 nan 0.000 0.432 227 V N -0.071 119.452 119.914 -0.651 0.000 2.343 227 V HA -0.266 4.118 4.120 0.440 0.000 0.247 227 V C 2.759 178.723 176.094 -0.217 0.000 1.051 227 V CA 1.953 63.922 62.300 -0.552 0.000 1.036 227 V CB -0.626 30.670 31.823 -0.879 0.000 0.654 227 V HN 0.452 nan 8.190 nan 0.000 0.451 228 R N -0.392 119.943 120.500 -0.275 0.000 2.080 228 R HA -0.158 4.446 4.340 0.440 0.000 0.236 228 R C 2.280 178.499 176.300 -0.135 0.000 1.137 228 R CA 2.005 58.002 56.100 -0.172 0.000 0.943 228 R CB -0.537 29.657 30.300 -0.178 0.000 0.846 228 R HN 0.424 nan 8.270 nan 0.000 0.431 229 I N 0.433 120.877 120.570 -0.211 0.000 2.208 229 I HA -0.296 4.138 4.170 0.440 0.000 0.245 229 I C 2.554 178.500 176.117 -0.285 0.000 1.097 229 I CA 1.922 63.057 61.300 -0.276 0.000 1.363 229 I CB -0.431 37.325 38.000 -0.407 0.000 1.051 229 I HN 0.405 nan 8.210 nan 0.000 0.413 230 T N -2.167 112.258 114.554 -0.215 0.000 2.937 230 T HA -0.042 4.572 4.350 0.440 0.000 0.260 230 T C 1.594 176.196 174.700 -0.164 0.000 1.051 230 T CA 0.710 62.711 62.100 -0.165 0.000 1.141 230 T CB -0.634 68.234 68.868 -0.000 0.000 0.879 230 T HN 0.148 nan 8.240 nan 0.000 0.459 231 F N 1.082 120.960 119.950 -0.121 0.000 2.615 231 F HA 0.251 5.074 4.527 0.494 0.000 0.297 231 F C 2.488 178.233 175.800 -0.092 0.000 1.124 231 F CA -0.065 57.873 58.000 -0.103 0.000 1.451 231 F CB -0.289 38.611 39.000 -0.167 0.000 1.103 231 F HN 0.028 nan 8.300 nan 0.000 0.569 232 V N 0.766 120.704 119.914 0.039 0.000 2.332 232 V HA -0.174 4.210 4.120 0.440 0.000 0.248 232 V C 1.144 177.241 176.094 0.005 0.000 1.055 232 V CA 1.667 63.972 62.300 0.008 0.000 1.038 232 V CB -0.085 31.718 31.823 -0.033 0.000 0.651 232 V HN 0.105 nan 8.190 nan 0.000 0.450 233 R N 0.798 121.285 120.500 -0.022 0.000 2.664 233 R HA 0.214 4.818 4.340 0.440 0.000 0.281 233 R C 1.180 177.457 176.300 -0.039 0.000 1.383 233 R CA -0.056 56.032 56.100 -0.020 0.000 1.563 233 R CB 0.515 30.797 30.300 -0.029 0.000 1.131 233 R HN 0.701 nan 8.270 nan 0.000 0.599 234 K N 0.722 121.110 120.400 -0.021 0.000 2.442 234 K HA -0.118 4.466 4.320 0.440 0.000 0.198 234 K C 0.798 177.353 176.600 -0.075 0.000 1.044 234 K CA 1.410 57.642 56.287 -0.091 0.000 0.948 234 K CB 0.212 32.732 32.500 0.034 0.000 0.762 234 K HN 0.213 nan 8.250 nan 0.000 0.472 235 N N 0.684 119.367 118.700 -0.028 0.000 2.353 235 N HA -0.024 4.980 4.740 0.440 0.000 0.185 235 N C -0.359 175.138 175.510 -0.021 0.000 1.098 235 N CA 0.055 53.096 53.050 -0.015 0.000 0.872 235 N CB 0.180 38.669 38.487 0.003 0.000 0.970 235 N HN 0.003 nan 8.380 nan 0.000 0.467 236 K N 1.794 122.175 120.400 -0.031 0.000 2.185 236 K HA 0.142 4.726 4.320 0.440 0.000 0.271 236 K C 0.646 177.233 176.600 -0.022 0.000 1.013 236 K CA -0.214 56.060 56.287 -0.022 0.000 0.943 236 K CB 1.019 33.505 32.500 -0.024 0.000 0.998 236 K HN 0.273 nan 8.250 nan 0.000 0.468 237 T N -1.076 113.476 114.554 -0.003 0.000 2.855 237 T HA 0.097 4.711 4.350 0.440 0.000 0.314 237 T C 1.799 176.522 174.700 0.038 0.000 1.077 237 T CA -0.444 61.662 62.100 0.010 0.000 1.095 237 T CB 0.373 69.252 68.868 0.018 0.000 0.987 237 T HN 0.436 nan 8.240 nan 0.000 0.546 238 L N 1.218 122.484 121.223 0.071 0.000 2.083 238 L HA -0.100 4.504 4.340 0.440 0.000 0.209 238 L C 3.149 180.179 176.870 0.266 0.000 1.083 238 L CA 1.511 56.465 54.840 0.192 0.000 0.752 238 L CB -0.996 41.194 42.059 0.218 0.000 0.899 238 L HN 0.924 nan 8.230 nan 0.000 0.433 239 S N -0.004 115.784 115.700 0.146 0.000 2.365 239 S HA -0.248 4.486 4.470 0.440 0.000 0.225 239 S C 2.119 176.794 174.600 0.125 0.000 1.039 239 S CA 1.572 59.845 58.200 0.121 0.000 1.033 239 S CB -0.072 63.159 63.200 0.052 0.000 0.887 239 S HN 0.477 nan 8.310 nan 0.000 0.447 240 A N 1.097 123.966 122.820 0.080 0.000 1.898 240 A HA 0.261 4.845 4.320 0.440 0.000 0.216 240 A C 2.443 180.054 177.584 0.047 0.000 1.181 240 A CA 1.754 53.822 52.037 0.052 0.000 0.620 240 A CB -1.298 17.716 19.000 0.023 0.000 0.819 240 A HN 0.749 nan 8.150 nan 0.000 0.442 241 A N -1.384 121.459 122.820 0.038 0.000 1.933 241 A HA -0.020 4.564 4.320 0.440 0.000 0.218 241 A C 1.795 179.307 177.584 -0.119 0.000 1.175 241 A CA 1.402 53.399 52.037 -0.066 0.000 0.628 241 A CB -0.669 18.250 19.000 -0.136 0.000 0.814 241 A HN 0.475 nan 8.150 nan 0.000 0.444 242 F N -0.410 119.559 119.950 0.032 0.000 2.780 242 F HA 0.127 4.631 4.527 -0.038 0.000 0.299 242 F C 1.970 177.789 175.800 0.031 0.000 1.146 242 F CA 0.818 58.848 58.000 0.050 0.000 1.428 242 F CB 0.170 39.233 39.000 0.104 0.000 1.115 242 F HN 0.108 nan 8.300 nan 0.000 0.583 243 K N -0.440 120.046 120.400 0.144 0.000 2.418 243 K HA 0.018 4.602 4.320 0.440 0.000 0.195 243 K C 1.067 177.694 176.600 0.046 0.000 1.035 243 K CA 0.032 56.370 56.287 0.085 0.000 1.003 243 K CB 0.064 32.599 32.500 0.058 0.000 0.793 243 K HN -0.017 nan 8.250 nan 0.000 0.494 244 S N 0.295 116.008 115.700 0.022 0.000 2.552 244 S HA -0.042 4.692 4.470 0.440 0.000 0.289 244 S C 1.322 175.929 174.600 0.012 0.000 1.304 244 S CA -0.241 57.960 58.200 0.001 0.000 1.063 244 S CB 1.025 64.207 63.200 -0.031 0.000 0.848 244 S HN 0.223 nan 8.310 nan 0.000 0.499 245 S N 3.994 119.700 115.700 0.011 0.000 2.370 245 S HA -0.134 4.600 4.470 0.440 0.000 0.226 245 S C 2.117 176.728 174.600 0.018 0.000 1.033 245 S CA 1.562 59.772 58.200 0.017 0.000 1.011 245 S CB -0.697 62.512 63.200 0.014 0.000 0.852 245 S HN 0.894 nan 8.310 nan 0.000 0.457 246 A N 0.691 123.515 122.820 0.007 0.000 1.908 246 A HA -0.057 4.527 4.320 0.440 0.000 0.218 246 A C 2.311 179.901 177.584 0.010 0.000 1.181 246 A CA 1.897 53.937 52.037 0.006 0.000 0.627 246 A CB -1.048 17.948 19.000 -0.006 0.000 0.818 246 A HN 0.438 nan 8.150 nan 0.000 0.445 247 V N -0.116 119.799 119.914 0.000 0.000 2.261 247 V HA -0.344 4.040 4.120 0.440 0.000 0.246 247 V C 2.667 178.799 176.094 0.063 0.000 1.047 247 V CA 2.362 64.669 62.300 0.011 0.000 1.015 247 V CB -1.022 30.779 31.823 -0.037 0.000 0.642 247 V HN 0.658 nan 8.190 nan 0.000 0.446 248 Q N -0.584 119.258 119.800 0.069 0.000 2.084 248 Q HA -0.270 4.334 4.340 0.440 0.000 0.202 248 Q C 2.377 178.422 176.000 0.076 0.000 0.978 248 Q CA 1.803 57.655 55.803 0.081 0.000 0.844 248 Q CB -0.210 28.565 28.738 0.061 0.000 0.898 248 Q HN 0.700 nan 8.270 nan 0.000 0.426 249 Q N 0.096 119.931 119.800 0.060 0.000 2.050 249 Q HA -0.168 4.436 4.340 0.440 0.000 0.202 249 Q C 2.135 178.174 176.000 0.065 0.000 0.980 249 Q CA 1.034 56.874 55.803 0.061 0.000 0.840 249 Q CB -0.142 28.622 28.738 0.044 0.000 0.898 249 Q HN 0.241 nan 8.270 nan 0.000 0.424 250 L N 0.336 121.591 121.223 0.052 0.000 2.027 250 L HA -0.153 4.451 4.340 0.440 0.000 0.206 250 L C 1.926 178.827 176.870 0.052 0.000 1.074 250 L CA 1.482 56.350 54.840 0.047 0.000 0.745 250 L CB -0.457 41.623 42.059 0.035 0.000 0.898 250 L HN 0.147 nan 8.230 nan 0.000 0.433 251 L N -0.223 121.030 121.223 0.050 0.000 2.083 251 L HA -0.211 4.393 4.340 0.440 0.000 0.209 251 L C 2.581 179.523 176.870 0.120 0.000 1.083 251 L CA 1.922 56.780 54.840 0.030 0.000 0.752 251 L CB -0.917 41.149 42.059 0.012 0.000 0.899 251 L HN 0.467 nan 8.230 nan 0.000 0.433 252 E N -0.327 119.969 120.200 0.160 0.000 2.077 252 E HA -0.238 4.376 4.350 0.440 0.000 0.193 252 E C 2.145 178.867 176.600 0.204 0.000 0.989 252 E CA 1.151 57.706 56.400 0.258 0.000 0.800 252 E CB 0.085 29.941 29.700 0.261 0.000 0.746 252 E HN 0.397 nan 8.360 nan 0.000 0.452 253 K N 0.259 120.736 120.400 0.127 0.000 2.009 253 K HA -0.161 4.423 4.320 0.440 0.000 0.210 253 K C 2.019 178.667 176.600 0.081 0.000 1.049 253 K CA 1.933 58.272 56.287 0.086 0.000 0.929 253 K CB -0.257 32.280 32.500 0.060 0.000 0.714 253 K HN 0.206 nan 8.250 nan 0.000 0.440 254 N N -0.426 118.327 118.700 0.089 0.000 2.188 254 N HA -0.190 4.814 4.740 0.440 0.000 0.184 254 N C 1.760 177.359 175.510 0.147 0.000 1.018 254 N CA 0.732 53.836 53.050 0.091 0.000 0.858 254 N CB -0.125 38.399 38.487 0.061 0.000 0.989 254 N HN 0.176 nan 8.380 nan 0.000 0.426 255 Y N 2.140 122.467 120.300 0.044 0.000 2.181 255 Y HA -0.059 4.759 4.550 0.447 0.000 0.288 255 Y C 2.118 178.050 175.900 0.054 0.000 1.146 255 Y CA 1.369 59.504 58.100 0.057 0.000 1.164 255 Y CB -0.064 38.423 38.460 0.046 0.000 0.982 255 Y HN -0.101 nan 8.280 nan 0.000 0.515 256 R N -0.210 120.243 120.500 -0.077 0.000 2.096 256 R HA -0.147 4.457 4.340 0.440 0.000 0.235 256 R C 2.285 178.503 176.300 -0.136 0.000 1.127 256 R CA 1.880 57.874 56.100 -0.177 0.000 0.968 256 R CB -0.451 29.810 30.300 -0.065 0.000 0.861 256 R HN 0.395 nan 8.270 nan 0.000 0.440 257 I N -0.699 119.841 120.570 -0.050 0.000 2.179 257 I HA -0.297 4.137 4.170 0.440 0.000 0.242 257 I C 2.403 178.486 176.117 -0.058 0.000 1.088 257 I CA 1.472 62.746 61.300 -0.043 0.000 1.357 257 I CB -0.371 37.627 38.000 -0.002 0.000 1.051 257 I HN 0.219 nan 8.210 nan 0.000 0.409 258 H N 0.523 119.542 119.070 -0.084 0.000 2.289 258 H HA -0.274 4.549 4.556 0.446 0.000 0.294 258 H C 2.338 177.618 175.328 -0.080 0.000 1.095 258 H CA 2.599 58.632 56.048 -0.024 0.000 1.256 258 H CB -0.341 29.465 29.762 0.073 0.000 1.359 258 H HN 0.378 nan 8.280 nan 0.000 0.487 259 C N 0.309 119.470 119.300 -0.231 0.000 2.435 259 C HA -0.104 4.620 4.460 0.440 0.000 0.279 259 C C 3.153 178.010 174.990 -0.222 0.000 1.321 259 C CA 1.162 60.015 59.018 -0.274 0.000 1.752 259 C CB -1.185 26.306 27.740 -0.414 0.000 1.959 259 C HN 0.849 nan 8.230 nan 0.000 0.500 260 S N 0.503 116.079 115.700 -0.206 0.000 2.406 260 S HA -0.083 4.651 4.470 0.440 0.000 0.228 260 S C 1.655 176.131 174.600 -0.207 0.000 1.020 260 S CA 1.514 59.612 58.200 -0.169 0.000 0.965 260 S CB -0.571 62.550 63.200 -0.132 0.000 0.798 260 S HN 0.407 nan 8.310 nan 0.000 0.488 261 V N 1.815 121.546 119.914 -0.305 0.000 2.346 261 V HA -0.047 4.337 4.120 0.440 0.000 0.244 261 V C 2.063 177.845 176.094 -0.521 0.000 1.037 261 V CA 1.466 63.498 62.300 -0.447 0.000 1.029 261 V CB -0.703 30.755 31.823 -0.609 0.000 0.663 261 V HN 0.634 nan 8.190 nan 0.000 0.454 262 H N -0.400 118.506 119.070 -0.273 0.000 2.529 262 H HA 0.227 5.047 4.556 0.439 0.000 0.277 262 H C 1.016 176.254 175.328 -0.149 0.000 1.004 262 H CA 0.157 56.070 56.048 -0.225 0.000 1.167 262 H CB -0.521 29.052 29.762 -0.316 0.000 1.445 262 H HN 0.554 nan 8.280 nan 0.000 0.554 263 N N 0.975 119.628 118.700 -0.079 0.000 2.738 263 N HA -0.178 4.826 4.740 0.440 0.000 0.249 263 N C -0.947 174.540 175.510 -0.040 0.000 1.047 263 N CA -0.133 52.882 53.050 -0.059 0.000 0.707 263 N CB -0.901 37.562 38.487 -0.040 0.000 0.937 263 N HN 0.263 nan 8.380 nan 0.000 0.545 264 I N 1.683 122.218 120.570 -0.059 0.000 2.336 264 I HA 0.258 4.692 4.170 0.440 0.000 0.292 264 I C 0.515 176.588 176.117 -0.073 0.000 0.991 264 I CA -0.934 60.340 61.300 -0.042 0.000 1.227 264 I CB 1.076 39.067 38.000 -0.016 0.000 1.366 264 I HN 0.036 nan 8.210 nan 0.000 0.466 265 I N 7.452 127.999 120.570 -0.038 0.000 2.598 265 I HA 0.032 4.466 4.170 0.440 0.000 0.284 265 I C 0.254 176.339 176.117 -0.054 0.000 1.140 265 I CA 0.478 61.754 61.300 -0.040 0.000 1.420 265 I CB -0.007 37.988 38.000 -0.008 0.000 1.387 265 I HN 0.309 nan 8.210 nan 0.000 0.553 266 I N 8.824 129.338 120.570 -0.093 0.000 2.307 266 I HA 0.280 4.714 4.170 0.440 0.000 0.289 266 I C -1.894 174.214 176.117 -0.015 0.000 1.021 266 I CA -1.822 59.401 61.300 -0.128 0.000 1.224 266 I CB 0.775 38.597 38.000 -0.298 0.000 1.376 266 I HN 0.386 nan 8.210 nan 0.000 0.470 267 P HA -0.049 nan 4.420 nan 0.000 0.267 267 P C 0.900 178.277 177.300 0.128 0.000 1.201 267 P CA -0.185 62.977 63.100 0.104 0.000 0.775 267 P CB 0.495 32.282 31.700 0.145 0.000 0.854 268 E N 2.263 122.518 120.200 0.091 0.000 2.130 268 E HA -0.253 4.361 4.350 0.440 0.000 0.196 268 E C 0.464 177.133 176.600 0.114 0.000 0.998 268 E CA 1.851 58.303 56.400 0.087 0.000 0.806 268 E CB -0.864 28.870 29.700 0.057 0.000 0.738 268 E HN 0.588 nan 8.360 nan 0.000 0.459 269 D N 0.069 120.541 120.400 0.120 0.000 2.395 269 D HA 0.018 4.922 4.640 0.440 0.000 0.226 269 D C 0.006 176.386 176.300 0.133 0.000 1.146 269 D CA -0.827 53.233 54.000 0.102 0.000 0.830 269 D CB -1.172 39.665 40.800 0.062 0.000 0.958 269 D HN 0.042 nan 8.370 nan 0.000 0.501 270 F N 2.101 122.078 119.950 0.044 0.000 2.607 270 F HA 0.215 5.005 4.527 0.438 0.000 0.374 270 F C 0.272 176.099 175.800 0.044 0.000 1.104 270 F CA -0.068 57.965 58.000 0.056 0.000 1.296 270 F CB 0.917 39.972 39.000 0.092 0.000 1.085 270 F HN -0.072 nan 8.300 nan 0.000 0.584 271 S N 6.817 121.984 115.700 -0.888 0.000 2.707 271 S HA 0.342 5.076 4.470 0.440 0.000 0.303 271 S C 0.487 174.450 174.600 -1.061 0.000 1.132 271 S CA -0.850 56.938 58.200 -0.687 0.000 1.046 271 S CB 0.796 63.797 63.200 -0.332 0.000 1.004 271 S HN 0.760 nan 8.310 nan 0.000 0.483 272 I N 5.905 126.016 120.570 -0.765 0.000 2.394 272 I HA 0.108 4.542 4.170 0.440 0.000 0.251 272 I C 2.217 178.200 176.117 -0.224 0.000 1.136 272 I CA 1.890 62.935 61.300 -0.426 0.000 1.425 272 I CB -0.480 37.499 38.000 -0.035 0.000 1.079 272 I HN 0.829 nan 8.210 nan 0.000 0.425 273 A N -0.023 122.691 122.820 -0.178 0.000 1.877 273 A HA -0.210 4.374 4.320 0.440 0.000 0.216 273 A C 2.009 179.522 177.584 -0.118 0.000 1.186 273 A CA 2.106 54.088 52.037 -0.092 0.000 0.620 273 A CB -0.839 18.122 19.000 -0.065 0.000 0.822 273 A HN 0.449 nan 8.150 nan 0.000 0.443 274 D N -0.573 119.720 120.400 -0.178 0.000 2.117 274 D HA -0.121 4.783 4.640 0.440 0.000 0.198 274 D C 1.897 178.103 176.300 -0.156 0.000 0.982 274 D CA 1.415 55.323 54.000 -0.154 0.000 0.828 274 D CB -0.267 40.437 40.800 -0.160 0.000 0.967 274 D HN 0.553 nan 8.370 nan 0.000 0.464 275 K N 0.542 120.814 120.400 -0.214 0.000 2.032 275 K HA -0.119 4.465 4.320 0.440 0.000 0.209 275 K C 2.236 178.755 176.600 -0.134 0.000 1.048 275 K CA 0.867 57.059 56.287 -0.158 0.000 0.927 275 K CB -0.159 32.249 32.500 -0.154 0.000 0.712 275 K HN 0.083 nan 8.250 nan 0.000 0.441 276 I N 0.807 121.317 120.570 -0.101 0.000 2.142 276 I HA -0.293 4.141 4.170 0.440 0.000 0.240 276 I C 2.661 178.690 176.117 -0.147 0.000 1.078 276 I CA 1.304 62.571 61.300 -0.056 0.000 1.343 276 I CB -0.341 37.672 38.000 0.021 0.000 1.046 276 I HN 0.290 nan 8.210 nan 0.000 0.405 277 Q N 0.948 120.683 119.800 -0.109 0.000 2.181 277 Q HA -0.246 4.358 4.340 0.440 0.000 0.205 277 Q C 2.064 177.982 176.000 -0.138 0.000 0.980 277 Q CA 1.727 57.467 55.803 -0.107 0.000 0.862 277 Q CB -0.141 28.555 28.738 -0.069 0.000 0.905 277 Q HN 0.518 nan 8.270 nan 0.000 0.429 278 Q N -0.837 118.875 119.800 -0.145 0.000 2.245 278 Q HA -0.011 4.593 4.340 0.440 0.000 0.201 278 Q C 2.017 177.902 176.000 -0.192 0.000 0.955 278 Q CA 1.032 56.750 55.803 -0.142 0.000 0.870 278 Q CB 0.114 28.785 28.738 -0.112 0.000 0.945 278 Q HN 0.470 nan 8.270 nan 0.000 0.461 279 I N 0.648 121.053 120.570 -0.276 0.000 2.286 279 I HA -0.259 4.175 4.170 0.440 0.000 0.245 279 I C 2.139 178.007 176.117 -0.414 0.000 1.104 279 I CA 0.980 62.029 61.300 -0.419 0.000 1.397 279 I CB -0.171 37.398 38.000 -0.718 0.000 1.072 279 I HN 0.169 nan 8.210 nan 0.000 0.417 280 L N 0.015 121.015 121.223 -0.371 0.000 2.046 280 L HA -0.196 4.408 4.340 0.440 0.000 0.208 280 L C 2.637 179.403 176.870 -0.174 0.000 1.077 280 L CA 1.533 56.228 54.840 -0.242 0.000 0.747 280 L CB -0.985 40.975 42.059 -0.164 0.000 0.896 280 L HN 0.259 nan 8.230 nan 0.000 0.432 281 T N -0.685 113.771 114.554 -0.164 0.000 2.708 281 T HA -0.177 4.437 4.350 0.440 0.000 0.266 281 T C 2.133 176.734 174.700 -0.164 0.000 1.037 281 T CA 1.741 63.755 62.100 -0.144 0.000 1.146 281 T CB -0.257 68.542 68.868 -0.115 0.000 0.865 281 T HN 0.536 nan 8.240 nan 0.000 0.435 282 S N 1.888 117.488 115.700 -0.167 0.000 2.402 282 S HA -0.133 4.601 4.470 0.440 0.000 0.229 282 S C 2.195 176.688 174.600 -0.177 0.000 1.021 282 S CA 1.644 59.752 58.200 -0.153 0.000 0.974 282 S CB -1.053 62.066 63.200 -0.135 0.000 0.800 282 S HN 0.673 nan 8.310 nan 0.000 0.484 283 T N -2.586 111.847 114.554 -0.202 0.000 3.118 283 T HA 0.415 5.029 4.350 0.440 0.000 0.260 283 T C 1.665 176.032 174.700 -0.556 0.000 1.139 283 T CA 0.766 62.732 62.100 -0.224 0.000 1.085 283 T CB -0.587 68.275 68.868 -0.009 0.000 0.934 283 T HN 1.294 nan 8.240 nan 0.000 0.518 284 G N 0.743 109.266 108.800 -0.463 0.000 2.162 284 G HA2 -0.243 3.981 3.960 0.440 0.000 0.260 284 G HA3 -0.243 3.981 3.960 0.440 0.000 0.260 284 G C 0.307 174.846 174.900 -0.601 0.000 0.976 284 G CA 0.213 44.989 45.100 -0.541 0.000 0.655 284 G HN 0.549 nan 8.290 nan 0.000 0.533 285 F N 0.774 120.644 119.950 -0.135 0.000 2.695 285 F HA 0.336 5.137 4.527 0.456 0.000 0.303 285 F C 2.271 178.007 175.800 -0.107 0.000 1.091 285 F CA 0.733 58.650 58.000 -0.139 0.000 1.300 285 F CB 0.103 38.990 39.000 -0.188 0.000 1.071 285 F HN 0.223 nan 8.300 nan 0.000 0.578 286 S N 1.000 116.705 115.700 0.008 0.000 2.372 286 S HA -0.243 4.491 4.470 0.440 0.000 0.227 286 S C 1.725 176.335 174.600 0.017 0.000 1.044 286 S CA 2.338 60.539 58.200 0.003 0.000 1.050 286 S CB -0.349 62.825 63.200 -0.043 0.000 0.901 286 S HN 0.538 nan 8.310 nan 0.000 0.447 287 D N -0.591 119.808 120.400 -0.002 0.000 2.340 287 D HA 0.228 5.132 4.640 0.440 0.000 0.217 287 D C 0.308 176.614 176.300 0.010 0.000 1.081 287 D CA -0.058 53.940 54.000 -0.002 0.000 0.842 287 D CB -0.096 40.691 40.800 -0.021 0.000 0.934 287 D HN 0.183 nan 8.370 nan 0.000 0.511 288 K N 0.170 120.592 120.400 0.036 0.000 2.090 288 K HA 0.551 5.135 4.320 0.440 0.000 0.249 288 K C 0.027 176.625 176.600 -0.002 0.000 0.995 288 K CA -0.477 55.834 56.287 0.039 0.000 0.914 288 K CB 1.325 33.898 32.500 0.122 0.000 1.057 288 K HN -0.102 nan 8.250 nan 0.000 0.462 289 R N 0.525 121.005 120.500 -0.033 0.000 2.599 289 R HA 0.395 4.999 4.340 0.440 0.000 0.295 289 R C 0.343 176.560 176.300 -0.137 0.000 0.963 289 R CA -0.618 55.438 56.100 -0.074 0.000 0.883 289 R CB 1.714 31.987 30.300 -0.045 0.000 1.171 289 R HN 0.749 nan 8.270 nan 0.000 0.450 290 A N 2.871 125.534 122.820 -0.262 0.000 1.948 290 A HA -0.263 4.321 4.320 0.440 0.000 0.220 290 A C 1.956 179.360 177.584 -0.300 0.000 1.177 290 A CA 1.891 53.652 52.037 -0.460 0.000 0.636 290 A CB -0.444 17.903 19.000 -1.088 0.000 0.815 290 A HN 0.837 nan 8.150 nan 0.000 0.449 291 R N -0.908 119.507 120.500 -0.141 0.000 2.193 291 R HA 0.037 4.641 4.340 0.440 0.000 0.229 291 R C 1.238 177.690 176.300 0.252 0.000 1.110 291 R CA 1.818 58.051 56.100 0.222 0.000 0.988 291 R CB -0.576 29.812 30.300 0.147 0.000 0.871 291 R HN 0.247 nan 8.270 nan 0.000 0.458 292 S N -0.468 115.292 115.700 0.100 0.000 2.554 292 S HA 0.335 5.069 4.470 0.440 0.000 0.226 292 S C -0.053 174.575 174.600 0.047 0.000 0.980 292 S CA -0.422 57.798 58.200 0.034 0.000 0.939 292 S CB 0.232 63.439 63.200 0.012 0.000 0.832 292 S HN 0.183 nan 8.310 nan 0.000 0.486 293 M N 2.623 122.309 119.600 0.143 0.000 2.336 293 M HA 0.331 5.075 4.480 0.440 0.000 0.342 293 M C -0.476 176.032 176.300 0.346 0.000 1.128 293 M CA -0.762 54.601 55.300 0.105 0.000 1.016 293 M CB 1.303 33.769 32.600 -0.224 0.000 1.665 293 M HN 0.116 nan 8.290 nan 0.000 0.445 294 D N 1.931 122.475 120.400 0.240 0.000 2.529 294 D HA 0.324 5.228 4.640 0.440 0.000 0.273 294 D C 0.741 177.288 176.300 0.412 0.000 1.197 294 D CA -0.483 53.703 54.000 0.310 0.000 1.070 294 D CB 0.701 41.597 40.800 0.159 0.000 1.134 294 D HN 0.561 nan 8.370 nan 0.000 0.590 295 I N -0.194 120.605 120.570 0.381 0.000 2.226 295 I HA -0.228 4.206 4.170 0.440 0.000 0.245 295 I C 1.501 177.828 176.117 0.350 0.000 1.100 295 I CA 1.244 62.813 61.300 0.448 0.000 1.374 295 I CB -0.290 37.884 38.000 0.291 0.000 1.057 295 I HN 0.306 nan 8.210 nan 0.000 0.413 296 D N 1.146 121.675 120.400 0.215 0.000 2.133 296 D HA -0.216 4.688 4.640 0.440 0.000 0.192 296 D C 1.744 178.128 176.300 0.141 0.000 1.001 296 D CA 1.547 55.640 54.000 0.154 0.000 0.844 296 D CB -0.464 40.410 40.800 0.124 0.000 0.944 296 D HN 0.334 nan 8.370 nan 0.000 0.447 297 D N -0.285 120.176 120.400 0.102 0.000 2.104 297 D HA -0.140 4.764 4.640 0.440 0.000 0.194 297 D C 2.074 178.119 176.300 -0.425 0.000 0.994 297 D CA 0.670 54.578 54.000 -0.154 0.000 0.830 297 D CB -0.574 40.022 40.800 -0.340 0.000 0.959 297 D HN 0.234 nan 8.370 nan 0.000 0.452 298 F N 0.657 120.493 119.950 -0.189 0.000 2.259 298 F HA 0.020 4.776 4.527 0.382 0.000 0.298 298 F C 2.387 178.161 175.800 -0.043 0.000 1.088 298 F CA 0.353 58.203 58.000 -0.250 0.000 1.358 298 F CB -0.244 38.507 39.000 -0.414 0.000 1.040 298 F HN -0.087 nan 8.300 nan 0.000 0.505 299 I N -0.313 120.454 120.570 0.329 0.000 2.179 299 I HA -0.329 4.105 4.170 0.440 0.000 0.242 299 I C 2.676 178.703 176.117 -0.150 0.000 1.088 299 I CA 1.367 62.745 61.300 0.129 0.000 1.357 299 I CB -0.443 37.574 38.000 0.028 0.000 1.051 299 I HN 0.024 nan 8.210 nan 0.000 0.409 300 R N 0.949 121.429 120.500 -0.033 0.000 2.083 300 R HA -0.244 4.360 4.340 0.440 0.000 0.237 300 R C 2.384 178.766 176.300 0.138 0.000 1.137 300 R CA 1.797 57.941 56.100 0.074 0.000 0.951 300 R CB -0.395 30.047 30.300 0.238 0.000 0.851 300 R HN 0.216 nan 8.270 nan 0.000 0.434 301 L N 0.972 122.234 121.223 0.066 0.000 2.012 301 L HA -0.148 4.456 4.340 0.440 0.000 0.210 301 L C 2.142 179.150 176.870 0.231 0.000 1.073 301 L CA 1.560 56.441 54.840 0.068 0.000 0.748 301 L CB -0.800 41.144 42.059 -0.192 0.000 0.891 301 L HN 0.343 nan 8.230 nan 0.000 0.431 302 L N -0.921 120.453 121.223 0.252 0.000 2.017 302 L HA -0.227 4.377 4.340 0.440 0.000 0.208 302 L C 2.520 179.654 176.870 0.439 0.000 1.073 302 L CA 1.838 56.912 54.840 0.390 0.000 0.745 302 L CB -1.098 41.175 42.059 0.356 0.000 0.894 302 L HN 0.375 nan 8.230 nan 0.000 0.432 303 H N -0.365 118.835 119.070 0.216 0.000 2.353 303 H HA -0.095 4.726 4.556 0.442 0.000 0.298 303 H C 2.132 177.519 175.328 0.099 0.000 1.103 303 H CA 1.304 57.443 56.048 0.153 0.000 1.293 303 H CB -1.010 28.832 29.762 0.134 0.000 1.372 303 H HN 0.482 nan 8.280 nan 0.000 0.501 304 G N -1.057 107.862 108.800 0.199 0.000 2.422 304 G HA2 -0.190 4.034 3.960 0.440 0.000 0.218 304 G HA3 -0.190 4.034 3.960 0.440 0.000 0.218 304 G C 1.404 176.265 174.900 -0.066 0.000 1.140 304 G CA 0.317 45.430 45.100 0.021 0.000 0.775 304 G HN 0.251 nan 8.290 nan 0.000 0.545 305 F N 1.225 121.201 119.950 0.043 0.000 2.113 305 F HA 0.029 4.763 4.527 0.346 0.000 0.297 305 F C 2.550 178.256 175.800 -0.157 0.000 1.103 305 F CA 1.303 59.282 58.000 -0.034 0.000 1.248 305 F CB -0.501 38.572 39.000 0.121 0.000 0.999 305 F HN 0.148 nan 8.300 nan 0.000 0.475 306 N N -0.167 118.566 118.700 0.055 0.000 2.120 306 N HA -0.175 4.829 4.740 0.440 0.000 0.188 306 N C 1.938 177.382 175.510 -0.110 0.000 1.024 306 N CA 0.872 53.789 53.050 -0.221 0.000 0.852 306 N CB -0.307 38.166 38.487 -0.023 0.000 1.003 306 N HN 0.225 nan 8.380 nan 0.000 0.424 307 A N 1.043 123.855 122.820 -0.013 0.000 2.076 307 A HA -0.125 4.459 4.320 0.440 0.000 0.220 307 A C 1.546 179.127 177.584 -0.004 0.000 1.160 307 A CA 1.341 53.380 52.037 0.002 0.000 0.653 307 A CB 0.016 19.020 19.000 0.008 0.000 0.801 307 A HN 0.188 nan 8.150 nan 0.000 0.455 308 E N -1.626 118.552 120.200 -0.036 0.000 2.501 308 E HA 0.271 4.885 4.350 0.440 0.000 0.200 308 E C 1.056 177.647 176.600 -0.015 0.000 1.016 308 E CA 0.544 56.931 56.400 -0.023 0.000 0.921 308 E CB 0.094 29.752 29.700 -0.069 0.000 1.034 308 E HN 0.741 nan 8.360 nan 0.000 0.468 309 G N 1.600 110.323 108.800 -0.128 0.000 2.176 309 G HA2 -0.276 3.948 3.960 0.440 0.000 0.253 309 G HA3 -0.276 3.948 3.960 0.440 0.000 0.253 309 G C 0.328 175.041 174.900 -0.312 0.000 0.979 309 G CA -0.057 44.787 45.100 -0.426 0.000 0.641 309 G HN 0.281 nan 8.290 nan 0.000 0.530 310 I N 2.585 122.988 120.570 -0.278 0.000 2.301 310 I HA 0.357 4.791 4.170 0.440 0.000 0.292 310 I C 0.104 175.868 176.117 -0.589 0.000 1.046 310 I CA -0.612 60.498 61.300 -0.316 0.000 1.282 310 I CB 0.609 38.472 38.000 -0.228 0.000 1.409 310 I HN 0.056 nan 8.210 nan 0.000 0.484 311 H N 6.636 125.534 119.070 -0.287 0.000 2.505 311 H HA 0.379 5.203 4.556 0.447 0.000 0.338 311 H C -0.802 174.367 175.328 -0.264 0.000 1.057 311 H CA -0.536 55.411 56.048 -0.168 0.000 1.202 311 H CB 1.594 31.358 29.762 0.003 0.000 1.466 311 H HN 0.310 nan 8.280 nan 0.000 0.499 312 F N 1.449 121.446 119.950 0.079 0.000 2.375 312 F HA 0.220 5.025 4.527 0.465 0.000 0.333 312 F C 1.201 177.020 175.800 0.031 0.000 1.104 312 F CA -0.393 57.613 58.000 0.011 0.000 1.149 312 F CB 1.223 40.190 39.000 -0.055 0.000 1.190 312 F HN 0.414 nan 8.300 nan 0.000 0.533 313 S N 0.000 115.808 115.700 0.181 0.000 2.498 313 S HA 0.000 4.734 4.470 0.440 0.000 0.327 313 S CA 0.000 58.260 58.200 0.100 0.000 1.107 313 S CB 0.000 63.240 63.200 0.067 0.000 0.593 313 S HN 0.000 nan 8.310 nan 0.000 0.517