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 1aw2_1_B DATA FIRST_RESID 2 DATA SEQUENCE RHPVVMGNWK LNGSKEMVVD LLNGLNAELE GVTGVDVAVA PPALFVDLAE DATA SEQUENCE RTLTEAGSAI ILGAQNTDLN NSGAFTGDMS PAMLKEFGAT HIIIGHSERR DATA SEQUENCE EYHAESDEFV AKKFAFLKEN GLTPVLCIGE SDAQNEAGET MAVCARQLDA DATA SEQUENCE VINTQGVEAL EGAIIAYEPI WAIGTGKAAT AEDAQRIHAQ IRAHIAEKSE DATA SEQUENCE AVAKNVVIQY GGSVKPENAA AYFAQPDIDG ALVGGAALDA KSFAAIAKAA DATA SEQUENCE AEAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.352 176.300 0.086 0.000 0.893 2 R CA 0.000 56.150 56.100 0.083 0.000 0.921 2 R CB 0.000 30.347 30.300 0.079 0.000 0.687 3 H N 5.292 124.374 119.070 0.020 0.000 2.975 3 H HA 0.120 4.682 4.556 0.010 0.000 0.303 3 H C -2.012 173.315 175.328 -0.001 0.000 1.023 3 H CA -0.861 55.190 56.048 0.005 0.000 1.473 3 H CB 0.964 30.730 29.762 0.008 0.000 1.498 3 H HN 0.300 nan 8.280 nan 0.000 0.549 4 P HA -0.016 nan 4.420 nan 0.000 0.269 4 P C -0.825 176.457 177.300 -0.030 0.000 1.209 4 P CA -0.165 62.844 63.100 -0.152 0.000 0.776 4 P CB 1.227 32.745 31.700 -0.304 0.000 0.876 5 V N 3.191 123.113 119.914 0.014 0.000 2.525 5 V HA 0.232 4.357 4.120 0.009 0.000 0.299 5 V C 0.051 176.163 176.094 0.031 0.000 1.034 5 V CA -0.679 61.664 62.300 0.072 0.000 0.863 5 V CB 2.229 34.138 31.823 0.142 0.000 0.999 5 V HN 0.273 nan 8.190 nan 0.000 0.423 6 V N 6.017 125.939 119.914 0.014 0.000 2.378 6 V HA 0.537 4.662 4.120 0.009 0.000 0.288 6 V C -0.155 176.063 176.094 0.207 0.000 1.016 6 V CA -0.337 61.998 62.300 0.058 0.000 0.840 6 V CB 1.597 33.364 31.823 -0.092 0.000 0.994 6 V HN 0.919 nan 8.190 nan 0.000 0.431 7 M N 4.000 123.761 119.600 0.268 0.000 2.364 7 M HA 0.780 5.265 4.480 0.009 0.000 0.334 7 M C 0.188 176.666 176.300 0.296 0.000 1.107 7 M CA -0.320 55.143 55.300 0.272 0.000 0.988 7 M CB 1.803 34.500 32.600 0.161 0.000 1.673 7 M HN 0.727 nan 8.290 nan 0.000 0.441 8 G N 2.764 111.651 108.800 0.145 0.000 2.347 8 G HA2 0.261 4.226 3.960 0.009 0.000 0.314 8 G HA3 0.261 4.226 3.960 0.009 0.000 0.314 8 G C -1.127 173.781 174.900 0.014 0.000 1.126 8 G CA -0.481 44.538 45.100 -0.135 0.000 0.929 8 G HN 0.733 nan 8.290 nan 0.000 0.441 9 N N 2.515 121.245 118.700 0.050 0.000 2.500 9 N HA 0.135 4.880 4.740 0.009 0.000 0.236 9 N C 0.495 176.092 175.510 0.146 0.000 1.022 9 N CA -1.135 51.935 53.050 0.033 0.000 0.935 9 N CB 0.522 39.011 38.487 0.003 0.000 1.147 9 N HN 0.494 nan 8.380 nan 0.000 0.512 10 W N 3.729 124.940 121.300 -0.149 0.000 2.595 10 W HA 0.168 4.835 4.660 0.011 0.000 0.257 10 W C 1.242 177.698 176.519 -0.106 0.000 1.267 10 W CA -0.294 56.967 57.345 -0.139 0.000 1.300 10 W CB -0.624 28.757 29.460 -0.132 0.000 1.120 10 W HN 0.568 nan 8.180 nan 0.000 0.618 11 K N -1.539 118.918 120.400 0.096 0.000 1.957 11 K HA -0.306 4.019 4.320 0.009 0.000 0.155 11 K C -0.171 176.461 176.600 0.054 0.000 1.342 11 K CA 1.450 57.748 56.287 0.017 0.000 0.382 11 K CB -1.742 30.753 32.500 -0.009 0.000 0.664 11 K HN -0.120 nan 8.250 nan 0.000 0.799 12 L N 3.117 124.366 121.223 0.044 0.000 2.783 12 L HA 0.306 4.651 4.340 0.009 0.000 0.235 12 L C -1.177 175.731 176.870 0.064 0.000 1.260 12 L CA 0.297 55.171 54.840 0.056 0.000 1.184 12 L CB -0.506 41.569 42.059 0.027 0.000 1.472 12 L HN 0.302 nan 8.230 nan 0.000 0.426 13 N N 1.424 120.182 118.700 0.097 0.000 2.369 13 N HA 0.814 5.559 4.740 0.009 0.000 0.287 13 N C -0.634 174.923 175.510 0.079 0.000 1.067 13 N CA -0.398 52.684 53.050 0.053 0.000 0.888 13 N CB 2.523 41.007 38.487 -0.005 0.000 1.616 13 N HN 0.292 nan 8.380 nan 0.000 0.482 14 G N -0.081 108.703 108.800 -0.026 0.000 2.358 14 G HA2 0.413 4.378 3.960 0.009 0.000 0.301 14 G HA3 0.413 4.378 3.960 0.009 0.000 0.301 14 G C -1.548 173.125 174.900 -0.379 0.000 1.539 14 G CA -0.371 44.574 45.100 -0.259 0.000 0.893 14 G HN 0.699 nan 8.290 nan 0.000 0.636 15 S N -0.584 114.708 115.700 -0.680 0.000 2.611 15 S HA 0.574 5.049 4.470 0.009 0.000 0.268 15 S C 0.657 174.998 174.600 -0.432 0.000 1.156 15 S CA -0.262 57.724 58.200 -0.357 0.000 0.817 15 S CB 1.596 64.716 63.200 -0.133 0.000 1.122 15 S HN 0.678 nan 8.310 nan 0.000 0.466 16 K N 0.805 121.171 120.400 -0.057 0.000 2.097 16 K HA -0.088 4.237 4.320 0.009 0.000 0.205 16 K C 1.934 178.511 176.600 -0.039 0.000 1.050 16 K CA 1.845 58.146 56.287 0.023 0.000 0.938 16 K CB -0.236 32.340 32.500 0.127 0.000 0.718 16 K HN 0.836 nan 8.250 nan 0.000 0.442 17 E N 1.428 121.597 120.200 -0.052 0.000 2.028 17 E HA -0.178 4.177 4.350 0.009 0.000 0.190 17 E C 2.195 178.744 176.600 -0.087 0.000 0.984 17 E CA 0.809 57.178 56.400 -0.051 0.000 0.800 17 E CB -0.424 29.251 29.700 -0.042 0.000 0.758 17 E HN 0.109 nan 8.360 nan 0.000 0.448 18 M N 1.671 121.190 119.600 -0.134 0.000 2.073 18 M HA -0.200 4.286 4.480 0.009 0.000 0.258 18 M C 2.198 178.389 176.300 -0.181 0.000 1.070 18 M CA 1.869 57.062 55.300 -0.177 0.000 1.103 18 M CB -0.205 32.257 32.600 -0.230 0.000 1.321 18 M HN 0.167 nan 8.290 nan 0.000 0.405 19 V N 0.344 120.147 119.914 -0.185 0.000 2.324 19 V HA -0.288 3.837 4.120 0.009 0.000 0.250 19 V C 2.452 178.557 176.094 0.019 0.000 1.060 19 V CA 1.959 64.234 62.300 -0.041 0.000 1.042 19 V CB -0.940 30.844 31.823 -0.066 0.000 0.650 19 V HN 0.474 nan 8.190 nan 0.000 0.450 20 V N -0.113 119.795 119.914 -0.010 0.000 2.323 20 V HA -0.204 3.921 4.120 0.009 0.000 0.244 20 V C 2.280 178.372 176.094 -0.003 0.000 1.041 20 V CA 2.037 64.345 62.300 0.014 0.000 1.025 20 V CB -0.716 31.114 31.823 0.012 0.000 0.656 20 V HN 0.520 nan 8.190 nan 0.000 0.451 21 D N 0.238 120.616 120.400 -0.035 0.000 2.108 21 D HA -0.194 4.451 4.640 0.009 0.000 0.190 21 D C 2.029 178.300 176.300 -0.049 0.000 0.995 21 D CA 1.550 55.524 54.000 -0.043 0.000 0.834 21 D CB -0.614 40.146 40.800 -0.066 0.000 0.967 21 D HN 0.277 nan 8.370 nan 0.000 0.446 22 L N 0.901 122.063 121.223 -0.100 0.000 2.021 22 L HA -0.187 4.158 4.340 0.009 0.000 0.215 22 L C 2.283 179.138 176.870 -0.025 0.000 1.074 22 L CA 1.573 56.334 54.840 -0.132 0.000 0.760 22 L CB -0.746 41.107 42.059 -0.343 0.000 0.889 22 L HN 0.087 nan 8.230 nan 0.000 0.433 23 L N -0.737 120.516 121.223 0.050 0.000 2.201 23 L HA -0.172 4.173 4.340 0.009 0.000 0.212 23 L C 2.215 179.129 176.870 0.073 0.000 1.105 23 L CA 0.858 55.769 54.840 0.118 0.000 0.775 23 L CB -0.657 41.496 42.059 0.157 0.000 0.913 23 L HN 0.409 nan 8.230 nan 0.000 0.440 24 N N 0.247 118.972 118.700 0.042 0.000 2.173 24 N HA -0.078 4.667 4.740 0.009 0.000 0.184 24 N C 1.867 177.393 175.510 0.026 0.000 1.025 24 N CA 1.375 54.443 53.050 0.031 0.000 0.852 24 N CB -0.514 37.984 38.487 0.019 0.000 0.998 24 N HN 0.256 nan 8.380 nan 0.000 0.427 25 G N 2.547 111.356 108.800 0.014 0.000 2.514 25 G HA2 -0.206 3.759 3.960 0.009 0.000 0.217 25 G HA3 -0.206 3.759 3.960 0.009 0.000 0.217 25 G C 1.470 176.389 174.900 0.033 0.000 1.198 25 G CA 0.396 45.503 45.100 0.012 0.000 0.780 25 G HN 0.169 nan 8.290 nan 0.000 0.565 26 L N 1.237 122.492 121.223 0.053 0.000 2.051 26 L HA -0.155 4.190 4.340 0.009 0.000 0.214 26 L C 2.474 179.390 176.870 0.077 0.000 1.076 26 L CA 2.232 57.128 54.840 0.095 0.000 0.758 26 L CB -1.272 40.878 42.059 0.152 0.000 0.890 26 L HN 0.275 nan 8.230 nan 0.000 0.433 27 N N -0.554 118.184 118.700 0.064 0.000 2.188 27 N HA -0.108 4.637 4.740 0.009 0.000 0.184 27 N C 1.755 177.285 175.510 0.034 0.000 1.018 27 N CA 1.415 54.495 53.050 0.050 0.000 0.858 27 N CB 0.029 38.543 38.487 0.045 0.000 0.989 27 N HN 0.362 nan 8.380 nan 0.000 0.426 28 A N 1.165 124.002 122.820 0.029 0.000 1.841 28 A HA -0.149 4.177 4.320 0.009 0.000 0.216 28 A C 1.994 179.589 177.584 0.017 0.000 1.199 28 A CA 1.572 53.621 52.037 0.019 0.000 0.621 28 A CB -0.790 18.220 19.000 0.015 0.000 0.835 28 A HN 0.324 nan 8.150 nan 0.000 0.445 29 E N 0.222 120.434 120.200 0.020 0.000 2.114 29 E HA -0.191 4.165 4.350 0.009 0.000 0.199 29 E C 1.701 178.305 176.600 0.008 0.000 1.008 29 E CA 1.178 57.586 56.400 0.014 0.000 0.810 29 E CB -0.534 29.178 29.700 0.019 0.000 0.739 29 E HN 0.675 nan 8.360 nan 0.000 0.456 30 L N 1.393 122.624 121.223 0.014 0.000 2.627 30 L HA 0.081 4.427 4.340 0.009 0.000 0.232 30 L C 1.117 177.991 176.870 0.007 0.000 1.150 30 L CA -0.214 54.628 54.840 0.004 0.000 0.917 30 L CB -0.191 41.874 42.059 0.009 0.000 1.104 30 L HN -0.018 nan 8.230 nan 0.000 0.445 31 E N 2.044 122.249 120.200 0.010 0.000 2.491 31 E HA -0.030 4.325 4.350 0.009 0.000 0.250 31 E C 0.820 177.423 176.600 0.005 0.000 1.061 31 E CA 0.671 57.077 56.400 0.009 0.000 0.942 31 E CB 0.351 30.056 29.700 0.009 0.000 0.957 31 E HN 0.422 nan 8.360 nan 0.000 0.480 32 G N 3.700 112.503 108.800 0.006 0.000 2.338 32 G HA2 -0.233 3.732 3.960 0.009 0.000 0.296 32 G HA3 -0.233 3.732 3.960 0.009 0.000 0.296 32 G C 0.245 175.145 174.900 0.000 0.000 1.040 32 G CA 0.302 45.405 45.100 0.004 0.000 1.004 32 G HN 0.460 nan 8.290 nan 0.000 0.509 33 V N 1.559 121.471 119.914 -0.003 0.000 2.908 33 V HA 0.174 4.299 4.120 0.009 0.000 0.369 33 V C 1.439 177.525 176.094 -0.013 0.000 1.259 33 V CA 0.231 62.524 62.300 -0.013 0.000 1.406 33 V CB -0.363 31.446 31.823 -0.023 0.000 1.475 33 V HN 0.550 nan 8.190 nan 0.000 0.587 34 T N 1.246 115.800 114.554 0.000 0.000 2.848 34 T HA 0.280 4.636 4.350 0.009 0.000 0.340 34 T C 1.480 176.181 174.700 0.002 0.000 1.091 34 T CA 1.261 63.370 62.100 0.015 0.000 1.123 34 T CB 0.472 69.351 68.868 0.018 0.000 1.042 34 T HN 0.933 nan 8.240 nan 0.000 0.544 35 G N 0.001 108.823 108.800 0.037 0.000 2.307 35 G HA2 -0.148 3.817 3.960 0.009 0.000 0.210 35 G HA3 -0.148 3.817 3.960 0.009 0.000 0.210 35 G C 0.025 174.765 174.900 -0.266 0.000 1.005 35 G CA -0.124 44.940 45.100 -0.059 0.000 0.634 35 G HN 1.240 nan 8.290 nan 0.000 0.496 36 V N -1.408 118.449 119.914 -0.095 0.000 3.126 36 V HA 0.861 4.986 4.120 0.009 0.000 0.314 36 V C -1.142 175.083 176.094 0.220 0.000 1.138 36 V CA -1.340 60.907 62.300 -0.088 0.000 1.034 36 V CB 2.071 33.809 31.823 -0.141 0.000 1.075 36 V HN 0.016 nan 8.190 nan 0.000 0.442 37 D N 1.098 121.627 120.400 0.215 0.000 2.381 37 D HA 0.598 5.243 4.640 0.009 0.000 0.235 37 D C -0.780 175.541 176.300 0.035 0.000 1.068 37 D CA 0.005 54.078 54.000 0.121 0.000 0.832 37 D CB 1.864 42.731 40.800 0.112 0.000 1.101 37 D HN 0.436 nan 8.370 nan 0.000 0.515 38 V N 1.911 121.835 119.914 0.017 0.000 2.394 38 V HA 0.769 4.894 4.120 0.009 0.000 0.282 38 V C 0.174 176.298 176.094 0.050 0.000 1.031 38 V CA -0.594 61.735 62.300 0.049 0.000 0.881 38 V CB 1.346 33.202 31.823 0.054 0.000 0.982 38 V HN 0.664 nan 8.190 nan 0.000 0.451 39 A N 4.669 127.544 122.820 0.091 0.000 2.401 39 A HA 0.938 5.263 4.320 0.009 0.000 0.310 39 A C -0.706 176.914 177.584 0.059 0.000 1.075 39 A CA -0.611 51.424 52.037 -0.004 0.000 0.746 39 A CB 2.092 20.993 19.000 -0.166 0.000 1.277 39 A HN 1.266 nan 8.150 nan 0.000 0.425 40 V N -1.325 118.559 119.914 -0.050 0.000 2.628 40 V HA 0.926 5.051 4.120 0.009 0.000 0.306 40 V C 0.016 175.880 176.094 -0.383 0.000 1.045 40 V CA -0.339 61.847 62.300 -0.189 0.000 0.905 40 V CB 1.419 33.142 31.823 -0.166 0.000 0.997 40 V HN 1.779 nan 8.190 nan 0.000 0.436 41 A N 5.541 128.023 122.820 -0.563 0.000 2.709 41 A HA 0.843 5.168 4.320 0.009 0.000 0.332 41 A C -2.581 174.583 177.584 -0.701 0.000 1.241 41 A CA -1.517 50.239 52.037 -0.468 0.000 0.782 41 A CB 0.624 19.480 19.000 -0.240 0.000 1.109 41 A HN 0.759 nan 8.150 nan 0.000 0.472 42 P HA 0.474 nan 4.420 nan 0.000 0.280 42 P C -2.951 174.224 177.300 -0.208 0.000 1.272 42 P CA -2.029 60.676 63.100 -0.657 0.000 0.819 42 P CB 0.436 31.659 31.700 -0.794 0.000 1.122 43 P HA -0.023 nan 4.420 nan 0.000 0.267 43 P C 0.907 178.174 177.300 -0.056 0.000 1.200 43 P CA 0.434 63.555 63.100 0.035 0.000 0.772 43 P CB 0.040 31.858 31.700 0.196 0.000 0.855 44 A N 3.504 126.255 122.820 -0.115 0.000 1.927 44 A HA -0.223 4.102 4.320 0.009 0.000 0.220 44 A C 1.989 179.418 177.584 -0.258 0.000 1.185 44 A CA 1.776 53.707 52.037 -0.178 0.000 0.639 44 A CB -1.601 17.311 19.000 -0.146 0.000 0.820 44 A HN 0.587 nan 8.150 nan 0.000 0.451 45 L N -2.271 118.767 121.223 -0.308 0.000 2.189 45 L HA -0.185 4.161 4.340 0.009 0.000 0.214 45 L C 1.508 177.961 176.870 -0.695 0.000 1.097 45 L CA 1.075 55.599 54.840 -0.526 0.000 0.764 45 L CB -0.398 41.249 42.059 -0.686 0.000 0.900 45 L HN 0.446 nan 8.230 nan 0.000 0.436 46 F N -2.499 117.368 119.950 -0.138 0.000 2.641 46 F HA 0.109 4.641 4.527 0.008 0.000 0.302 46 F C 1.745 177.417 175.800 -0.213 0.000 1.098 46 F CA -0.130 57.789 58.000 -0.134 0.000 1.318 46 F CB -0.412 38.554 39.000 -0.057 0.000 1.035 46 F HN -0.259 nan 8.300 nan 0.000 0.551 47 V N 0.023 119.801 119.914 -0.226 0.000 2.427 47 V HA -0.257 3.868 4.120 0.009 0.000 0.248 47 V C 2.435 178.313 176.094 -0.360 0.000 1.051 47 V CA 2.146 64.247 62.300 -0.332 0.000 1.048 47 V CB -0.269 31.263 31.823 -0.484 0.000 0.666 47 V HN 0.355 nan 8.190 nan 0.000 0.456 48 D N 0.117 120.239 120.400 -0.463 0.000 2.092 48 D HA -0.181 4.464 4.640 0.009 0.000 0.193 48 D C 2.244 178.567 176.300 0.037 0.000 0.994 48 D CA 1.543 55.446 54.000 -0.163 0.000 0.828 48 D CB -0.109 40.664 40.800 -0.044 0.000 0.963 48 D HN 0.357 nan 8.370 nan 0.000 0.450 49 L N 0.453 121.706 121.223 0.049 0.000 2.012 49 L HA -0.230 4.115 4.340 0.009 0.000 0.210 49 L C 2.707 179.628 176.870 0.085 0.000 1.073 49 L CA 1.569 56.473 54.840 0.107 0.000 0.748 49 L CB -0.490 41.687 42.059 0.197 0.000 0.891 49 L HN 0.064 nan 8.230 nan 0.000 0.431 50 A N -0.397 122.456 122.820 0.056 0.000 1.873 50 A HA -0.326 4.000 4.320 0.009 0.000 0.218 50 A C 2.195 179.800 177.584 0.035 0.000 1.193 50 A CA 2.154 54.205 52.037 0.023 0.000 0.629 50 A CB -0.796 18.157 19.000 -0.078 0.000 0.826 50 A HN 0.578 nan 8.150 nan 0.000 0.447 51 E N -0.410 119.817 120.200 0.046 0.000 2.070 51 E HA -0.262 4.093 4.350 0.009 0.000 0.197 51 E C 2.312 178.959 176.600 0.077 0.000 1.004 51 E CA 1.420 57.869 56.400 0.081 0.000 0.805 51 E CB -0.181 29.620 29.700 0.168 0.000 0.744 51 E HN 0.594 nan 8.360 nan 0.000 0.451 52 R N -0.382 120.171 120.500 0.087 0.000 2.081 52 R HA -0.091 4.254 4.340 0.009 0.000 0.235 52 R C 2.525 178.859 176.300 0.057 0.000 1.131 52 R CA 1.874 58.017 56.100 0.072 0.000 0.960 52 R CB -0.364 29.983 30.300 0.077 0.000 0.856 52 R HN 0.241 nan 8.270 nan 0.000 0.436 53 T N 1.609 116.199 114.554 0.060 0.000 2.708 53 T HA -0.087 4.268 4.350 0.009 0.000 0.266 53 T C 1.916 176.645 174.700 0.049 0.000 1.037 53 T CA 1.064 63.197 62.100 0.055 0.000 1.146 53 T CB -0.158 68.750 68.868 0.066 0.000 0.865 53 T HN 0.121 nan 8.240 nan 0.000 0.435 54 L N 0.578 121.831 121.223 0.050 0.000 2.046 54 L HA -0.110 4.235 4.340 0.009 0.000 0.208 54 L C 2.969 179.860 176.870 0.035 0.000 1.077 54 L CA 1.206 56.072 54.840 0.043 0.000 0.747 54 L CB -1.112 40.969 42.059 0.038 0.000 0.896 54 L HN 0.267 nan 8.230 nan 0.000 0.432 55 T N -1.013 113.562 114.554 0.035 0.000 2.746 55 T HA -0.177 4.178 4.350 0.009 0.000 0.267 55 T C 1.846 176.561 174.700 0.025 0.000 1.039 55 T CA 1.128 63.245 62.100 0.028 0.000 1.142 55 T CB -0.099 68.787 68.868 0.029 0.000 0.866 55 T HN 0.251 nan 8.240 nan 0.000 0.444 56 E N 1.218 121.435 120.200 0.029 0.000 2.023 56 E HA -0.090 4.265 4.350 0.009 0.000 0.196 56 E C 2.521 179.135 176.600 0.023 0.000 1.003 56 E CA 1.298 57.713 56.400 0.025 0.000 0.809 56 E CB -0.567 29.149 29.700 0.027 0.000 0.755 56 E HN 0.449 nan 8.360 nan 0.000 0.449 57 A N 0.083 122.919 122.820 0.026 0.000 2.194 57 A HA -0.107 4.218 4.320 0.009 0.000 0.220 57 A C 1.791 179.388 177.584 0.021 0.000 1.162 57 A CA 1.744 53.796 52.037 0.025 0.000 0.674 57 A CB -0.905 18.114 19.000 0.031 0.000 0.789 57 A HN 0.428 nan 8.150 nan 0.000 0.470 58 G N -0.740 108.072 108.800 0.020 0.000 2.187 58 G HA2 -0.297 3.668 3.960 0.009 0.000 0.261 58 G HA3 -0.297 3.668 3.960 0.009 0.000 0.261 58 G C 0.534 175.444 174.900 0.016 0.000 1.000 58 G CA 1.094 46.203 45.100 0.016 0.000 0.718 58 G HN 1.369 nan 8.290 nan 0.000 0.519 59 S N -0.720 114.993 115.700 0.021 0.000 2.563 59 S HA 0.486 4.961 4.470 0.009 0.000 0.269 59 S C 1.593 176.203 174.600 0.017 0.000 1.364 59 S CA 0.855 59.069 58.200 0.024 0.000 1.010 59 S CB 0.900 64.121 63.200 0.034 0.000 0.877 59 S HN 1.658 nan 8.310 nan 0.000 0.549 60 A N 3.208 126.038 122.820 0.017 0.000 2.431 60 A HA 0.397 4.722 4.320 0.009 0.000 0.239 60 A C 0.663 178.250 177.584 0.004 0.000 1.230 60 A CA -0.418 51.623 52.037 0.008 0.000 0.928 60 A CB -0.229 18.775 19.000 0.007 0.000 1.006 60 A HN 0.771 nan 8.150 nan 0.000 0.520 61 I N 1.536 122.117 120.570 0.018 0.000 2.775 61 I HA -0.019 4.156 4.170 0.009 0.000 0.290 61 I C -0.059 176.047 176.117 -0.017 0.000 1.203 61 I CA 0.605 61.918 61.300 0.022 0.000 1.433 61 I CB 0.526 38.563 38.000 0.061 0.000 1.354 61 I HN 0.189 nan 8.210 nan 0.000 0.579 62 I N 6.204 126.736 120.570 -0.063 0.000 2.472 62 I HA 0.139 4.314 4.170 0.009 0.000 0.290 62 I C -0.141 175.906 176.117 -0.116 0.000 1.016 62 I CA -0.519 60.703 61.300 -0.129 0.000 1.348 62 I CB 1.257 39.068 38.000 -0.315 0.000 1.417 62 I HN 0.341 nan 8.210 nan 0.000 0.521 63 L N 5.238 126.407 121.223 -0.091 0.000 2.295 63 L HA 0.732 5.077 4.340 0.009 0.000 0.285 63 L C 0.127 176.950 176.870 -0.077 0.000 1.035 63 L CA 0.399 55.184 54.840 -0.091 0.000 0.806 63 L CB 1.073 43.100 42.059 -0.053 0.000 1.214 63 L HN 0.678 nan 8.230 nan 0.000 0.426 64 G N 2.758 111.490 108.800 -0.113 0.000 3.105 64 G HA2 0.898 4.863 3.960 0.009 0.000 0.277 64 G HA3 0.898 4.863 3.960 0.009 0.000 0.277 64 G C -1.866 172.961 174.900 -0.122 0.000 1.375 64 G CA -0.211 44.851 45.100 -0.062 0.000 0.962 64 G HN 0.969 nan 8.290 nan 0.000 0.541 65 A N -1.377 121.384 122.820 -0.097 0.000 2.587 65 A HA 0.626 4.951 4.320 0.009 0.000 0.293 65 A C -0.003 177.522 177.584 -0.099 0.000 1.087 65 A CA -0.504 51.461 52.037 -0.121 0.000 0.692 65 A CB 1.378 20.316 19.000 -0.103 0.000 1.291 65 A HN 0.523 nan 8.150 nan 0.000 0.407 66 Q N 0.262 119.998 119.800 -0.107 0.000 2.415 66 Q HA 0.145 4.490 4.340 0.009 0.000 0.206 66 Q C -0.014 175.943 176.000 -0.071 0.000 0.946 66 Q CA 0.518 56.266 55.803 -0.092 0.000 0.951 66 Q CB 0.019 28.695 28.738 -0.103 0.000 1.026 66 Q HN 0.596 nan 8.270 nan 0.000 0.510 67 N N -1.280 117.378 118.700 -0.070 0.000 4.200 67 N HA 0.088 4.833 4.740 0.009 0.000 0.224 67 N C -1.880 173.589 175.510 -0.068 0.000 1.298 67 N CA -0.154 52.855 53.050 -0.070 0.000 0.795 67 N CB 0.878 39.321 38.487 -0.074 0.000 1.495 67 N HN -0.053 nan 8.380 nan 0.000 0.442 68 T N -0.337 114.173 114.554 -0.072 0.000 2.821 68 T HA 0.530 4.885 4.350 0.009 0.000 0.306 68 T C -1.872 172.806 174.700 -0.036 0.000 1.313 68 T CA -0.469 61.607 62.100 -0.039 0.000 1.012 68 T CB 1.088 69.943 68.868 -0.022 0.000 1.298 68 T HN 0.408 nan 8.240 nan 0.000 0.502 69 D N 0.665 121.078 120.400 0.021 0.000 2.616 69 D HA 0.449 5.094 4.640 0.009 0.000 0.260 69 D C 0.622 176.949 176.300 0.044 0.000 1.158 69 D CA -0.473 53.542 54.000 0.025 0.000 1.085 69 D CB 1.424 42.237 40.800 0.022 0.000 1.222 69 D HN 0.433 nan 8.370 nan 0.000 0.626 70 L N 0.377 121.551 121.223 -0.082 0.000 2.653 70 L HA 0.217 4.562 4.340 0.009 0.000 0.231 70 L C -0.375 176.058 176.870 -0.728 0.000 1.153 70 L CA 0.184 54.818 54.840 -0.344 0.000 0.933 70 L CB -0.360 41.548 42.059 -0.252 0.000 1.175 70 L HN 0.114 nan 8.230 nan 0.000 0.473 71 N N -2.053 116.433 118.700 -0.357 0.000 2.329 71 N HA 0.268 5.014 4.740 0.009 0.000 0.282 71 N C 0.072 175.660 175.510 0.130 0.000 1.198 71 N CA -0.724 52.161 53.050 -0.276 0.000 0.790 71 N CB 0.728 38.844 38.487 -0.617 0.000 1.579 71 N HN -0.239 nan 8.380 nan 0.000 0.475 72 N N -0.337 118.502 118.700 0.232 0.000 2.395 72 N HA 0.075 4.820 4.740 0.009 0.000 0.175 72 N C -0.511 175.092 175.510 0.155 0.000 1.029 72 N CA 0.581 53.753 53.050 0.203 0.000 0.897 72 N CB 0.129 38.731 38.487 0.192 0.000 0.991 72 N HN 0.675 nan 8.380 nan 0.000 0.441 73 S N -2.270 113.541 115.700 0.185 0.000 2.595 73 S HA 0.749 5.224 4.470 0.009 0.000 0.270 73 S C -0.165 174.621 174.600 0.309 0.000 1.145 73 S CA -0.124 58.196 58.200 0.200 0.000 0.825 73 S CB 2.040 65.317 63.200 0.127 0.000 1.107 73 S HN 0.432 nan 8.310 nan 0.000 0.461 74 G N 0.124 109.062 108.800 0.230 0.000 2.315 74 G HA2 0.527 4.492 3.960 0.009 0.000 0.296 74 G HA3 0.527 4.492 3.960 0.009 0.000 0.296 74 G C -0.410 174.372 174.900 -0.197 0.000 1.289 74 G CA -0.176 44.982 45.100 0.096 0.000 0.996 74 G HN 1.943 nan 8.290 nan 0.000 0.487 75 A N -0.081 122.321 122.820 -0.696 0.000 3.004 75 A HA 0.683 5.009 4.320 0.009 0.000 0.286 75 A C -0.673 176.282 177.584 -1.047 0.000 1.632 75 A CA 0.031 51.669 52.037 -0.666 0.000 1.339 75 A CB -1.141 17.551 19.000 -0.514 0.000 1.136 75 A HN 1.118 nan 8.150 nan 0.000 0.577 76 F N 0.530 120.483 119.950 0.005 0.000 2.769 76 F HA 0.205 4.738 4.527 0.010 0.000 0.358 76 F C 0.580 176.384 175.800 0.007 0.000 1.285 76 F CA -0.606 57.397 58.000 0.005 0.000 1.199 76 F CB 0.827 39.833 39.000 0.010 0.000 1.558 76 F HN 0.164 nan 8.300 nan 0.000 0.583 77 T N 1.446 116.046 114.554 0.076 0.000 2.831 77 T HA 0.365 4.720 4.350 0.009 0.000 0.291 77 T C 1.138 175.881 174.700 0.071 0.000 0.981 77 T CA 1.568 63.700 62.100 0.052 0.000 1.174 77 T CB 0.394 69.270 68.868 0.014 0.000 0.929 77 T HN 1.025 nan 8.240 nan 0.000 0.532 78 G N 3.619 112.455 108.800 0.059 0.000 2.175 78 G HA2 -0.194 3.771 3.960 0.009 0.000 0.244 78 G HA3 -0.194 3.771 3.960 0.009 0.000 0.244 78 G C -0.122 174.807 174.900 0.048 0.000 0.982 78 G CA -0.274 44.852 45.100 0.043 0.000 0.641 78 G HN 0.656 nan 8.290 nan 0.000 0.527 79 D N 0.391 120.841 120.400 0.083 0.000 2.329 79 D HA 0.561 5.206 4.640 0.009 0.000 0.246 79 D C 0.869 177.199 176.300 0.050 0.000 1.111 79 D CA -0.009 54.034 54.000 0.072 0.000 0.941 79 D CB 0.462 41.323 40.800 0.101 0.000 1.169 79 D HN 0.011 nan 8.370 nan 0.000 0.441 80 M N 1.006 120.624 119.600 0.031 0.000 2.129 80 M HA 0.163 4.648 4.480 0.009 0.000 0.348 80 M C -0.202 176.126 176.300 0.046 0.000 1.116 80 M CA -0.388 54.924 55.300 0.020 0.000 1.022 80 M CB 0.981 33.575 32.600 -0.010 0.000 1.599 80 M HN 0.243 nan 8.290 nan 0.000 0.449 81 S N 5.101 120.835 115.700 0.057 0.000 2.437 81 S HA 0.474 4.949 4.470 0.009 0.000 0.305 81 S C -2.036 172.590 174.600 0.042 0.000 1.109 81 S CA -1.444 56.804 58.200 0.080 0.000 1.099 81 S CB 1.489 64.745 63.200 0.094 0.000 1.004 81 S HN 0.379 nan 8.310 nan 0.000 0.475 82 P HA -0.051 nan 4.420 nan 0.000 0.215 82 P C 1.416 178.675 177.300 -0.067 0.000 1.153 82 P CA 1.642 64.687 63.100 -0.092 0.000 0.853 82 P CB 0.047 31.573 31.700 -0.290 0.000 0.788 83 A N -1.321 121.471 122.820 -0.046 0.000 1.933 83 A HA -0.191 4.135 4.320 0.009 0.000 0.218 83 A C 2.166 179.755 177.584 0.007 0.000 1.175 83 A CA 1.707 53.728 52.037 -0.026 0.000 0.628 83 A CB -1.341 17.657 19.000 -0.003 0.000 0.814 83 A HN 0.125 nan 8.150 nan 0.000 0.444 84 M N -0.957 118.669 119.600 0.045 0.000 2.156 84 M HA -0.013 4.472 4.480 0.009 0.000 0.264 84 M C 2.082 178.488 176.300 0.177 0.000 1.067 84 M CA 1.101 56.458 55.300 0.095 0.000 1.131 84 M CB -0.376 32.294 32.600 0.116 0.000 1.368 84 M HN 0.370 nan 8.290 nan 0.000 0.416 85 L N 0.059 121.357 121.223 0.127 0.000 2.042 85 L HA -0.243 4.103 4.340 0.009 0.000 0.210 85 L C 2.328 179.283 176.870 0.141 0.000 1.076 85 L CA 1.421 56.345 54.840 0.141 0.000 0.749 85 L CB -0.512 41.565 42.059 0.030 0.000 0.893 85 L HN 0.251 nan 8.230 nan 0.000 0.432 86 K N -0.295 120.134 120.400 0.048 0.000 2.211 86 K HA -0.219 4.106 4.320 0.009 0.000 0.204 86 K C 1.902 178.493 176.600 -0.015 0.000 1.047 86 K CA 1.074 57.364 56.287 0.006 0.000 0.935 86 K CB -0.042 32.437 32.500 -0.035 0.000 0.728 86 K HN 0.307 nan 8.250 nan 0.000 0.452 87 E N -0.627 119.543 120.200 -0.050 0.000 2.347 87 E HA -0.100 4.255 4.350 0.009 0.000 0.196 87 E C 0.403 176.772 176.600 -0.385 0.000 1.008 87 E CA 0.631 56.888 56.400 -0.239 0.000 0.852 87 E CB 0.201 29.681 29.700 -0.367 0.000 0.783 87 E HN 0.242 nan 8.360 nan 0.000 0.505 88 F N -1.313 118.620 119.950 -0.029 0.000 2.653 88 F HA 0.301 4.832 4.527 0.008 0.000 0.304 88 F C 1.468 177.250 175.800 -0.030 0.000 1.092 88 F CA 0.366 58.349 58.000 -0.028 0.000 1.279 88 F CB 1.309 40.289 39.000 -0.033 0.000 1.044 88 F HN 0.044 nan 8.300 nan 0.000 0.564 89 G N 0.561 109.420 108.800 0.099 0.000 2.205 89 G HA2 -0.246 3.719 3.960 0.009 0.000 0.261 89 G HA3 -0.246 3.719 3.960 0.009 0.000 0.261 89 G C 0.637 175.568 174.900 0.051 0.000 0.980 89 G CA -0.098 45.034 45.100 0.054 0.000 0.632 89 G HN 0.643 nan 8.290 nan 0.000 0.533 90 A N -0.045 122.817 122.820 0.069 0.000 2.555 90 A HA 0.591 4.916 4.320 0.009 0.000 0.233 90 A C 1.457 179.061 177.584 0.033 0.000 1.060 90 A CA 2.100 54.156 52.037 0.031 0.000 0.759 90 A CB 0.206 19.214 19.000 0.014 0.000 0.995 90 A HN 1.785 nan 8.150 nan 0.000 0.506 91 T N -2.242 112.350 114.554 0.065 0.000 3.177 91 T HA 0.195 4.550 4.350 0.009 0.000 0.267 91 T C 0.150 174.891 174.700 0.068 0.000 0.858 91 T CA 0.132 62.277 62.100 0.075 0.000 0.846 91 T CB -0.217 68.737 68.868 0.144 0.000 1.256 91 T HN 0.719 nan 8.240 nan 0.000 0.601 92 H N 1.864 120.894 119.070 -0.067 0.000 2.638 92 H HA 0.477 5.040 4.556 0.011 0.000 0.303 92 H C -0.914 174.369 175.328 -0.075 0.000 1.034 92 H CA -0.811 55.197 56.048 -0.065 0.000 1.225 92 H CB 1.119 30.856 29.762 -0.042 0.000 1.394 92 H HN 0.184 nan 8.280 nan 0.000 0.477 93 I N 5.481 126.021 120.570 -0.050 0.000 2.354 93 I HA 0.197 4.372 4.170 0.009 0.000 0.286 93 I C 0.634 176.721 176.117 -0.050 0.000 1.007 93 I CA -0.772 60.493 61.300 -0.058 0.000 1.167 93 I CB 0.833 38.779 38.000 -0.091 0.000 1.320 93 I HN 0.459 nan 8.210 nan 0.000 0.458 94 I N 7.370 127.926 120.570 -0.025 0.000 2.587 94 I HA 0.124 4.299 4.170 0.009 0.000 0.284 94 I C 0.448 176.563 176.117 -0.004 0.000 1.134 94 I CA 0.352 61.655 61.300 0.005 0.000 1.410 94 I CB 0.151 38.160 38.000 0.014 0.000 1.392 94 I HN 0.499 nan 8.210 nan 0.000 0.545 95 I N 2.151 122.729 120.570 0.013 0.000 2.730 95 I HA 0.770 4.945 4.170 0.009 0.000 0.298 95 I C 0.728 176.865 176.117 0.034 0.000 1.089 95 I CA -0.776 60.523 61.300 -0.001 0.000 1.041 95 I CB 2.091 40.074 38.000 -0.027 0.000 1.235 95 I HN 0.729 nan 8.210 nan 0.000 0.423 96 G N 2.686 111.496 108.800 0.017 0.000 2.184 96 G HA2 -0.278 3.688 3.960 0.009 0.000 0.264 96 G HA3 -0.278 3.688 3.960 0.009 0.000 0.264 96 G C 0.450 175.377 174.900 0.045 0.000 0.975 96 G CA 0.548 45.663 45.100 0.026 0.000 0.642 96 G HN 1.106 nan 8.290 nan 0.000 0.536 97 H N 1.526 120.590 119.070 -0.010 0.000 3.092 97 H HA 0.140 4.701 4.556 0.008 0.000 0.332 97 H C 2.172 177.490 175.328 -0.016 0.000 1.029 97 H CA 1.387 57.427 56.048 -0.014 0.000 1.376 97 H CB 0.804 30.566 29.762 0.001 0.000 1.329 97 H HN 0.474 nan 8.280 nan 0.000 0.598 98 S N 2.945 118.414 115.700 -0.386 0.000 2.420 98 S HA -0.193 4.282 4.470 0.009 0.000 0.237 98 S C 1.450 176.021 174.600 -0.047 0.000 1.023 98 S CA 1.675 59.751 58.200 -0.206 0.000 0.991 98 S CB -0.093 62.921 63.200 -0.310 0.000 0.792 98 S HN 0.779 nan 8.310 nan 0.000 0.488 99 E N 0.603 120.940 120.200 0.229 0.000 2.112 99 E HA 0.025 4.380 4.350 0.009 0.000 0.190 99 E C 2.521 179.270 176.600 0.248 0.000 0.979 99 E CA 0.589 57.117 56.400 0.214 0.000 0.814 99 E CB -0.004 29.944 29.700 0.414 0.000 0.762 99 E HN 0.419 nan 8.360 nan 0.000 0.460 100 R N 0.797 121.469 120.500 0.287 0.000 2.075 100 R HA 0.040 4.385 4.340 0.009 0.000 0.226 100 R C 2.213 178.645 176.300 0.219 0.000 1.114 100 R CA 0.735 57.042 56.100 0.345 0.000 0.972 100 R CB -0.416 30.033 30.300 0.249 0.000 0.869 100 R HN 0.144 nan 8.270 nan 0.000 0.437 101 R N 0.686 121.252 120.500 0.109 0.000 2.083 101 R HA -0.110 4.235 4.340 0.009 0.000 0.237 101 R C 2.259 178.560 176.300 0.001 0.000 1.137 101 R CA 1.222 57.358 56.100 0.059 0.000 0.951 101 R CB -0.154 30.152 30.300 0.010 0.000 0.851 101 R HN 0.331 nan 8.270 nan 0.000 0.434 102 E N -0.166 119.965 120.200 -0.114 0.000 2.016 102 E HA -0.153 4.203 4.350 0.009 0.000 0.190 102 E C 1.887 178.361 176.600 -0.210 0.000 0.985 102 E CA 1.308 57.561 56.400 -0.244 0.000 0.802 102 E CB 0.013 29.406 29.700 -0.512 0.000 0.762 102 E HN 0.286 nan 8.360 nan 0.000 0.448 103 Y N -0.336 119.923 120.300 -0.069 0.000 2.243 103 Y HA -0.073 4.482 4.550 0.008 0.000 0.293 103 Y C 2.221 177.940 175.900 -0.300 0.000 1.124 103 Y CA 1.023 58.994 58.100 -0.215 0.000 1.159 103 Y CB -0.332 37.922 38.460 -0.342 0.000 1.008 103 Y HN 0.209 nan 8.280 nan 0.000 0.527 104 H N -0.496 118.703 119.070 0.214 0.000 2.529 104 H HA 0.484 5.045 4.556 0.009 0.000 0.277 104 H C 1.274 176.685 175.328 0.137 0.000 1.004 104 H CA 0.437 56.582 56.048 0.163 0.000 1.167 104 H CB -0.047 29.815 29.762 0.167 0.000 1.445 104 H HN 0.214 nan 8.280 nan 0.000 0.554 105 A N 1.650 124.568 122.820 0.163 0.000 2.745 105 A HA -0.245 4.080 4.320 0.009 0.000 0.296 105 A C 0.288 177.980 177.584 0.181 0.000 1.500 105 A CA 0.631 52.743 52.037 0.125 0.000 0.766 105 A CB -1.986 17.067 19.000 0.088 0.000 1.030 105 A HN 0.533 nan 8.150 nan 0.000 0.489 106 E N 0.963 121.305 120.200 0.237 0.000 2.316 106 E HA 0.379 4.734 4.350 0.009 0.000 0.275 106 E C 0.816 177.550 176.600 0.225 0.000 1.029 106 E CA 0.441 57.044 56.400 0.339 0.000 0.871 106 E CB 0.835 30.686 29.700 0.250 0.000 1.022 106 E HN 0.851 nan 8.360 nan 0.000 0.418 107 S N 2.075 117.937 115.700 0.271 0.000 2.713 107 S HA 0.166 4.641 4.470 0.009 0.000 0.283 107 S C 0.564 175.253 174.600 0.148 0.000 1.161 107 S CA -0.797 57.501 58.200 0.164 0.000 0.999 107 S CB 1.367 64.647 63.200 0.132 0.000 1.039 107 S HN 0.344 nan 8.310 nan 0.000 0.548 108 D N 1.157 121.611 120.400 0.089 0.000 2.104 108 D HA -0.116 4.529 4.640 0.009 0.000 0.194 108 D C 1.981 178.328 176.300 0.080 0.000 0.994 108 D CA 1.597 55.633 54.000 0.061 0.000 0.830 108 D CB -0.183 40.637 40.800 0.033 0.000 0.959 108 D HN 0.765 nan 8.370 nan 0.000 0.452 109 E N 0.311 120.569 120.200 0.098 0.000 2.107 109 E HA -0.148 4.207 4.350 0.009 0.000 0.191 109 E C 2.137 178.851 176.600 0.189 0.000 0.982 109 E CA 0.304 56.767 56.400 0.106 0.000 0.809 109 E CB -0.745 29.001 29.700 0.077 0.000 0.756 109 E HN 0.267 nan 8.360 nan 0.000 0.459 110 F N 2.740 122.703 119.950 0.020 0.000 2.051 110 F HA -0.143 4.388 4.527 0.008 0.000 0.296 110 F C 2.300 178.125 175.800 0.042 0.000 1.122 110 F CA 0.717 58.730 58.000 0.023 0.000 1.201 110 F CB -0.691 38.323 39.000 0.023 0.000 0.978 110 F HN -0.204 nan 8.300 nan 0.000 0.472 111 V N 0.711 120.631 119.914 0.010 0.000 2.469 111 V HA -0.304 3.821 4.120 0.009 0.000 0.251 111 V C 2.749 178.866 176.094 0.037 0.000 1.064 111 V CA 1.719 63.969 62.300 -0.082 0.000 1.066 111 V CB -1.689 30.125 31.823 -0.016 0.000 0.667 111 V HN 0.469 nan 8.190 nan 0.000 0.461 112 A N -0.507 122.358 122.820 0.076 0.000 1.930 112 A HA -0.194 4.131 4.320 0.009 0.000 0.217 112 A C 2.309 179.983 177.584 0.150 0.000 1.175 112 A CA 1.688 53.781 52.037 0.093 0.000 0.627 112 A CB -0.354 18.667 19.000 0.036 0.000 0.815 112 A HN 0.532 nan 8.150 nan 0.000 0.443 113 K N -0.078 120.401 120.400 0.132 0.000 2.057 113 K HA -0.103 4.222 4.320 0.009 0.000 0.206 113 K C 2.040 178.723 176.600 0.138 0.000 1.050 113 K CA 1.484 57.852 56.287 0.135 0.000 0.935 113 K CB -0.140 32.452 32.500 0.153 0.000 0.715 113 K HN 0.409 nan 8.250 nan 0.000 0.439 114 K N 0.194 120.633 120.400 0.064 0.000 2.032 114 K HA -0.172 4.154 4.320 0.009 0.000 0.209 114 K C 1.996 178.658 176.600 0.104 0.000 1.048 114 K CA 1.472 57.782 56.287 0.039 0.000 0.927 114 K CB -0.301 32.118 32.500 -0.135 0.000 0.712 114 K HN 0.046 nan 8.250 nan 0.000 0.441 115 F N 1.810 121.757 119.950 -0.006 0.000 2.065 115 F HA -0.311 4.216 4.527 0.001 0.000 0.298 115 F C 2.254 178.067 175.800 0.021 0.000 1.112 115 F CA 1.781 59.780 58.000 -0.003 0.000 1.212 115 F CB -0.488 38.510 39.000 -0.003 0.000 0.975 115 F HN 0.016 nan 8.300 nan 0.000 0.476 116 A N -0.433 122.602 122.820 0.358 0.000 1.902 116 A HA -0.206 4.119 4.320 0.009 0.000 0.217 116 A C 2.137 179.830 177.584 0.183 0.000 1.181 116 A CA 1.566 53.760 52.037 0.262 0.000 0.623 116 A CB -1.510 17.625 19.000 0.226 0.000 0.818 116 A HN 0.498 nan 8.150 nan 0.000 0.443 117 F N 0.493 120.446 119.950 0.006 0.000 2.146 117 F HA -0.063 4.467 4.527 0.006 0.000 0.298 117 F C 1.927 177.687 175.800 -0.067 0.000 1.096 117 F CA 1.106 59.090 58.000 -0.028 0.000 1.275 117 F CB -0.450 38.531 39.000 -0.032 0.000 1.008 117 F HN 0.129 nan 8.300 nan 0.000 0.480 118 L N 0.050 121.184 121.223 -0.148 0.000 2.012 118 L HA -0.277 4.068 4.340 0.009 0.000 0.210 118 L C 2.509 179.210 176.870 -0.282 0.000 1.073 118 L CA 1.705 56.374 54.840 -0.286 0.000 0.748 118 L CB -0.659 41.236 42.059 -0.274 0.000 0.891 118 L HN 0.061 nan 8.230 nan 0.000 0.431 119 K N -0.275 119.981 120.400 -0.241 0.000 2.147 119 K HA -0.229 4.096 4.320 0.009 0.000 0.205 119 K C 1.952 178.476 176.600 -0.128 0.000 1.049 119 K CA 1.275 57.451 56.287 -0.185 0.000 0.936 119 K CB -0.101 32.326 32.500 -0.122 0.000 0.722 119 K HN 0.316 nan 8.250 nan 0.000 0.446 120 E N 0.702 120.835 120.200 -0.112 0.000 2.268 120 E HA -0.088 4.267 4.350 0.009 0.000 0.195 120 E C 1.106 177.606 176.600 -0.167 0.000 0.995 120 E CA 0.576 56.926 56.400 -0.083 0.000 0.836 120 E CB 0.228 29.932 29.700 0.006 0.000 0.763 120 E HN 0.228 nan 8.360 nan 0.000 0.491 121 N N -0.696 117.836 118.700 -0.280 0.000 2.230 121 N HA 0.031 4.776 4.740 0.009 0.000 0.202 121 N C 0.478 175.873 175.510 -0.192 0.000 1.119 121 N CA 0.724 53.602 53.050 -0.287 0.000 0.851 121 N CB 1.390 39.599 38.487 -0.463 0.000 0.990 121 N HN 0.237 nan 8.380 nan 0.000 0.497 122 G N 0.755 109.461 108.800 -0.158 0.000 2.143 122 G HA2 -0.217 3.748 3.960 0.009 0.000 0.248 122 G HA3 -0.217 3.748 3.960 0.009 0.000 0.248 122 G C -0.053 174.767 174.900 -0.134 0.000 0.991 122 G CA 0.026 45.053 45.100 -0.122 0.000 0.689 122 G HN 0.141 nan 8.290 nan 0.000 0.522 123 L N 0.058 121.175 121.223 -0.177 0.000 2.365 123 L HA 0.691 5.036 4.340 0.009 0.000 0.267 123 L C 0.730 177.457 176.870 -0.239 0.000 1.033 123 L CA -0.129 54.601 54.840 -0.184 0.000 0.802 123 L CB 1.052 42.997 42.059 -0.191 0.000 1.267 123 L HN 0.068 nan 8.230 nan 0.000 0.457 124 T N 3.130 117.513 114.554 -0.286 0.000 2.770 124 T HA 0.389 4.745 4.350 0.009 0.000 0.297 124 T C -2.435 172.038 174.700 -0.378 0.000 0.997 124 T CA -1.116 60.752 62.100 -0.386 0.000 0.949 124 T CB 1.343 69.839 68.868 -0.619 0.000 0.941 124 T HN 0.324 nan 8.240 nan 0.000 0.457 125 P HA 0.323 nan 4.420 nan 0.000 0.278 125 P C -0.752 176.432 177.300 -0.192 0.000 1.238 125 P CA -0.490 62.394 63.100 -0.360 0.000 0.794 125 P CB 1.043 32.314 31.700 -0.715 0.000 0.955 126 V N 4.010 123.877 119.914 -0.080 0.000 2.315 126 V HA 0.092 4.217 4.120 0.009 0.000 0.265 126 V C 0.246 176.374 176.094 0.057 0.000 1.019 126 V CA -0.715 61.593 62.300 0.013 0.000 0.824 126 V CB 0.703 32.549 31.823 0.038 0.000 1.072 126 V HN 0.398 nan 8.190 nan 0.000 0.448 127 L N 4.819 126.113 121.223 0.118 0.000 2.500 127 L HA 0.324 4.669 4.340 0.009 0.000 0.272 127 L C 0.093 177.014 176.870 0.085 0.000 1.149 127 L CA 0.650 55.581 54.840 0.153 0.000 0.897 127 L CB 0.124 42.353 42.059 0.282 0.000 1.178 127 L HN 0.600 nan 8.230 nan 0.000 0.473 128 C N 6.927 126.255 119.300 0.045 0.000 2.330 128 C HA 0.652 5.118 4.460 0.009 0.000 0.344 128 C C 0.456 175.428 174.990 -0.031 0.000 1.273 128 C CA -0.990 58.018 59.018 -0.016 0.000 1.879 128 C CB -0.406 27.287 27.740 -0.078 0.000 2.376 128 C HN 0.834 nan 8.230 nan 0.000 0.534 129 I N 0.707 121.256 120.570 -0.035 0.000 3.108 129 I HA 1.041 5.216 4.170 0.009 0.000 0.312 129 I C -0.092 175.994 176.117 -0.052 0.000 1.095 129 I CA -0.572 60.722 61.300 -0.009 0.000 1.000 129 I CB 2.292 40.321 38.000 0.049 0.000 1.229 129 I HN 0.801 nan 8.210 nan 0.000 0.454 130 G N 2.178 110.981 108.800 0.005 0.000 2.368 130 G HA2 0.266 4.232 3.960 0.009 0.000 0.301 130 G HA3 0.266 4.232 3.960 0.009 0.000 0.301 130 G C -1.820 173.114 174.900 0.056 0.000 1.640 130 G CA -0.668 44.411 45.100 -0.035 0.000 0.941 130 G HN 1.022 nan 8.290 nan 0.000 0.695 131 E N 0.857 121.169 120.200 0.188 0.000 2.222 131 E HA 0.711 5.066 4.350 0.009 0.000 0.272 131 E C 0.257 176.988 176.600 0.218 0.000 0.982 131 E CA -0.286 56.227 56.400 0.189 0.000 0.842 131 E CB 1.835 31.662 29.700 0.212 0.000 1.144 131 E HN 0.586 nan 8.360 nan 0.000 0.397 132 S N 0.622 116.406 115.700 0.140 0.000 2.626 132 S HA -0.031 4.445 4.470 0.009 0.000 0.257 132 S C 0.810 175.532 174.600 0.204 0.000 1.288 132 S CA 0.412 58.690 58.200 0.129 0.000 0.980 132 S CB 0.698 63.935 63.200 0.062 0.000 0.975 132 S HN 0.638 nan 8.310 nan 0.000 0.577 133 D N 0.520 121.025 120.400 0.175 0.000 2.117 133 D HA 0.030 4.675 4.640 0.009 0.000 0.198 133 D C 1.872 178.222 176.300 0.084 0.000 0.982 133 D CA 1.741 55.854 54.000 0.188 0.000 0.828 133 D CB -0.441 40.443 40.800 0.140 0.000 0.967 133 D HN 0.524 nan 8.370 nan 0.000 0.464 134 A N -0.192 122.661 122.820 0.055 0.000 2.016 134 A HA -0.069 4.256 4.320 0.009 0.000 0.217 134 A C 2.068 179.655 177.584 0.006 0.000 1.162 134 A CA 0.892 52.942 52.037 0.021 0.000 0.662 134 A CB -0.418 18.593 19.000 0.019 0.000 0.812 134 A HN 0.296 nan 8.150 nan 0.000 0.450 135 Q N -0.719 119.093 119.800 0.019 0.000 2.297 135 Q HA -0.122 4.223 4.340 0.009 0.000 0.204 135 Q C 1.804 177.787 176.000 -0.028 0.000 0.962 135 Q CA 1.294 57.101 55.803 0.006 0.000 0.879 135 Q CB -0.197 28.559 28.738 0.029 0.000 0.947 135 Q HN 0.764 nan 8.270 nan 0.000 0.462 136 N N 0.417 119.082 118.700 -0.058 0.000 2.251 136 N HA -0.135 4.611 4.740 0.009 0.000 0.181 136 N C 1.558 176.953 175.510 -0.193 0.000 1.019 136 N CA 0.794 53.719 53.050 -0.207 0.000 0.862 136 N CB 0.283 38.502 38.487 -0.446 0.000 0.992 136 N HN 0.027 nan 8.380 nan 0.000 0.429 137 E N 0.424 120.554 120.200 -0.117 0.000 2.077 137 E HA -0.078 4.277 4.350 0.009 0.000 0.193 137 E C 1.589 178.146 176.600 -0.072 0.000 0.989 137 E CA 1.072 57.419 56.400 -0.088 0.000 0.800 137 E CB -0.584 29.091 29.700 -0.042 0.000 0.746 137 E HN 0.494 nan 8.360 nan 0.000 0.452 138 A N 0.191 122.978 122.820 -0.055 0.000 2.239 138 A HA 0.182 4.507 4.320 0.009 0.000 0.209 138 A C 1.554 179.108 177.584 -0.051 0.000 1.171 138 A CA 1.028 53.039 52.037 -0.042 0.000 0.768 138 A CB -0.583 18.401 19.000 -0.027 0.000 0.790 138 A HN 0.263 nan 8.150 nan 0.000 0.478 139 G N -0.318 108.437 108.800 -0.076 0.000 2.273 139 G HA2 -0.262 3.703 3.960 0.009 0.000 0.280 139 G HA3 -0.262 3.703 3.960 0.009 0.000 0.280 139 G C 0.139 175.007 174.900 -0.055 0.000 1.047 139 G CA 0.570 45.625 45.100 -0.076 0.000 0.869 139 G HN 0.689 nan 8.290 nan 0.000 0.502 140 E N -0.779 119.393 120.200 -0.047 0.000 2.501 140 E HA 0.112 4.467 4.350 0.009 0.000 0.200 140 E C 2.050 178.640 176.600 -0.015 0.000 1.016 140 E CA 0.353 56.737 56.400 -0.027 0.000 0.921 140 E CB 0.158 29.849 29.700 -0.015 0.000 1.034 140 E HN 0.385 nan 8.360 nan 0.000 0.468 141 T N 1.555 116.096 114.554 -0.021 0.000 2.649 141 T HA -0.225 4.130 4.350 0.009 0.000 0.268 141 T C 1.679 176.385 174.700 0.011 0.000 1.036 141 T CA 1.290 63.401 62.100 0.018 0.000 1.157 141 T CB -0.038 68.832 68.868 0.003 0.000 0.861 141 T HN 0.169 nan 8.240 nan 0.000 0.445 142 M N 0.280 119.864 119.600 -0.026 0.000 2.447 142 M HA 0.243 4.729 4.480 0.009 0.000 0.264 142 M C 2.686 178.948 176.300 -0.063 0.000 1.095 142 M CA 0.540 55.808 55.300 -0.052 0.000 1.125 142 M CB -1.310 31.260 32.600 -0.050 0.000 1.389 142 M HN 0.316 nan 8.290 nan 0.000 0.459 143 A N 0.197 122.994 122.820 -0.037 0.000 1.858 143 A HA -0.088 4.237 4.320 0.009 0.000 0.216 143 A C 2.372 179.933 177.584 -0.038 0.000 1.190 143 A CA 1.784 53.800 52.037 -0.034 0.000 0.617 143 A CB -0.968 18.021 19.000 -0.018 0.000 0.827 143 A HN 0.244 nan 8.150 nan 0.000 0.443 144 V N -0.503 119.402 119.914 -0.015 0.000 2.255 144 V HA -0.357 3.768 4.120 0.009 0.000 0.247 144 V C 2.691 178.776 176.094 -0.015 0.000 1.051 144 V CA 2.220 64.520 62.300 -0.000 0.000 1.018 144 V CB -1.185 30.658 31.823 0.034 0.000 0.641 144 V HN 0.715 nan 8.190 nan 0.000 0.445 145 C N 0.190 119.482 119.300 -0.013 0.000 2.422 145 C HA -0.015 4.451 4.460 0.009 0.000 0.279 145 C C 3.051 177.949 174.990 -0.153 0.000 1.305 145 C CA 0.534 59.531 59.018 -0.035 0.000 1.757 145 C CB -1.439 26.290 27.740 -0.019 0.000 1.962 145 C HN 0.639 nan 8.230 nan 0.000 0.499 146 A N 0.446 123.123 122.820 -0.238 0.000 1.898 146 A HA -0.167 4.158 4.320 0.009 0.000 0.216 146 A C 2.316 179.764 177.584 -0.227 0.000 1.181 146 A CA 1.474 53.230 52.037 -0.467 0.000 0.620 146 A CB -0.588 18.161 19.000 -0.418 0.000 0.819 146 A HN 0.627 nan 8.150 nan 0.000 0.442 147 R N -0.275 120.158 120.500 -0.111 0.000 2.070 147 R HA -0.191 4.154 4.340 0.009 0.000 0.232 147 R C 2.353 178.628 176.300 -0.040 0.000 1.138 147 R CA 2.020 58.090 56.100 -0.049 0.000 0.936 147 R CB -0.421 29.863 30.300 -0.026 0.000 0.839 147 R HN 0.677 nan 8.270 nan 0.000 0.429 148 Q N 0.000 119.777 119.800 -0.038 0.000 2.234 148 Q HA -0.185 4.160 4.340 0.009 0.000 0.206 148 Q C 1.972 177.945 176.000 -0.046 0.000 0.980 148 Q CA 1.140 56.926 55.803 -0.028 0.000 0.869 148 Q CB -0.028 28.702 28.738 -0.013 0.000 0.912 148 Q HN 0.237 nan 8.270 nan 0.000 0.436 149 L N 0.517 121.701 121.223 -0.064 0.000 2.162 149 L HA -0.062 4.283 4.340 0.009 0.000 0.205 149 L C 1.345 178.187 176.870 -0.047 0.000 1.086 149 L CA 1.555 56.356 54.840 -0.065 0.000 0.778 149 L CB -0.078 41.947 42.059 -0.057 0.000 0.928 149 L HN 0.041 nan 8.230 nan 0.000 0.446 150 D N -0.419 119.977 120.400 -0.007 0.000 2.264 150 D HA -0.057 4.588 4.640 0.009 0.000 0.208 150 D C 2.144 178.434 176.300 -0.018 0.000 0.966 150 D CA 1.061 55.076 54.000 0.025 0.000 0.864 150 D CB 0.123 40.961 40.800 0.063 0.000 0.933 150 D HN 0.363 nan 8.370 nan 0.000 0.499 151 A N 0.209 123.008 122.820 -0.035 0.000 2.070 151 A HA -0.101 4.224 4.320 0.009 0.000 0.220 151 A C 2.315 179.859 177.584 -0.067 0.000 1.159 151 A CA 1.004 53.021 52.037 -0.033 0.000 0.656 151 A CB -0.125 18.863 19.000 -0.020 0.000 0.800 151 A HN 0.166 nan 8.150 nan 0.000 0.453 152 V N -0.514 119.319 119.914 -0.135 0.000 2.521 152 V HA -0.046 4.079 4.120 0.009 0.000 0.239 152 V C 2.294 178.293 176.094 -0.159 0.000 1.053 152 V CA 1.075 63.236 62.300 -0.231 0.000 1.073 152 V CB -0.529 30.958 31.823 -0.561 0.000 0.746 152 V HN 0.515 nan 8.190 nan 0.000 0.476 153 I N 1.029 121.523 120.570 -0.127 0.000 2.163 153 I HA -0.283 3.892 4.170 0.009 0.000 0.243 153 I C 1.704 177.798 176.117 -0.037 0.000 1.085 153 I CA 2.016 63.275 61.300 -0.068 0.000 1.347 153 I CB -0.606 37.379 38.000 -0.025 0.000 1.044 153 I HN 0.397 nan 8.210 nan 0.000 0.408 154 N N -0.335 118.351 118.700 -0.023 0.000 2.567 154 N HA -0.040 4.705 4.740 0.009 0.000 0.195 154 N C 0.899 176.403 175.510 -0.010 0.000 1.242 154 N CA 0.346 53.390 53.050 -0.010 0.000 0.884 154 N CB 0.246 38.734 38.487 0.002 0.000 1.007 154 N HN 0.366 nan 8.380 nan 0.000 0.450 155 T N -0.657 113.887 114.554 -0.017 0.000 3.358 155 T HA 0.041 4.396 4.350 0.009 0.000 0.263 155 T C 1.446 176.147 174.700 0.001 0.000 0.998 155 T CA 0.053 62.151 62.100 -0.004 0.000 1.130 155 T CB 0.344 69.212 68.868 -0.000 0.000 1.165 155 T HN 0.044 nan 8.240 nan 0.000 0.426 156 Q N 0.703 120.498 119.800 -0.008 0.000 2.354 156 Q HA 0.418 4.763 4.340 0.009 0.000 0.203 156 Q C 0.805 176.809 176.000 0.006 0.000 0.933 156 Q CA 0.441 56.251 55.803 0.011 0.000 0.901 156 Q CB 0.515 29.267 28.738 0.023 0.000 1.007 156 Q HN 0.560 nan 8.270 nan 0.000 0.495 157 G N 0.227 109.018 108.800 -0.015 0.000 2.785 157 G HA2 -0.215 3.750 3.960 0.009 0.000 0.686 157 G HA3 -0.215 3.750 3.960 0.009 0.000 0.686 157 G C 0.512 175.402 174.900 -0.015 0.000 1.155 157 G CA -0.467 44.626 45.100 -0.012 0.000 0.760 157 G HN 0.070 nan 8.290 nan 0.000 0.624 158 V N 0.669 120.572 119.914 -0.018 0.000 2.257 158 V HA -0.342 3.783 4.120 0.009 0.000 0.257 158 V C 2.745 178.844 176.094 0.008 0.000 1.077 158 V CA 2.919 65.211 62.300 -0.014 0.000 1.063 158 V CB -0.863 30.950 31.823 -0.016 0.000 0.664 158 V HN 0.873 nan 8.190 nan 0.000 0.450 159 E N 1.367 121.577 120.200 0.016 0.000 2.108 159 E HA -0.331 4.025 4.350 0.009 0.000 0.203 159 E C 2.426 179.061 176.600 0.058 0.000 1.022 159 E CA 1.925 58.344 56.400 0.032 0.000 0.823 159 E CB -0.971 28.747 29.700 0.029 0.000 0.744 159 E HN 0.707 nan 8.360 nan 0.000 0.456 160 A N 1.533 124.392 122.820 0.066 0.000 2.023 160 A HA -0.209 4.116 4.320 0.009 0.000 0.223 160 A C 2.306 180.034 177.584 0.239 0.000 1.180 160 A CA 1.580 53.702 52.037 0.142 0.000 0.659 160 A CB -0.935 18.133 19.000 0.113 0.000 0.817 160 A HN 0.262 nan 8.150 nan 0.000 0.466 161 L N 0.538 121.848 121.223 0.145 0.000 2.610 161 L HA -0.029 4.316 4.340 0.009 0.000 0.232 161 L C 0.639 177.605 176.870 0.161 0.000 1.149 161 L CA -0.014 54.950 54.840 0.206 0.000 0.872 161 L CB -0.728 41.390 42.059 0.097 0.000 0.992 161 L HN 0.586 nan 8.230 nan 0.000 0.447 162 E N 1.303 121.574 120.200 0.119 0.000 2.491 162 E HA 0.106 4.461 4.350 0.009 0.000 0.250 162 E C 0.818 177.452 176.600 0.056 0.000 1.061 162 E CA 0.408 56.852 56.400 0.073 0.000 0.942 162 E CB 0.006 29.739 29.700 0.056 0.000 0.957 162 E HN 0.278 nan 8.360 nan 0.000 0.480 163 G N 2.255 111.080 108.800 0.042 0.000 2.272 163 G HA2 -0.112 3.853 3.960 0.009 0.000 0.280 163 G HA3 -0.112 3.853 3.960 0.009 0.000 0.280 163 G C 0.021 174.907 174.900 -0.025 0.000 1.067 163 G CA 0.084 45.188 45.100 0.007 0.000 0.902 163 G HN 0.973 nan 8.290 nan 0.000 0.500 164 A N -0.908 121.926 122.820 0.024 0.000 2.479 164 A HA 0.939 5.264 4.320 0.009 0.000 0.296 164 A C -0.294 177.322 177.584 0.052 0.000 1.121 164 A CA -0.823 51.218 52.037 0.007 0.000 0.743 164 A CB 1.520 20.622 19.000 0.169 0.000 1.323 164 A HN 0.758 nan 8.150 nan 0.000 0.415 165 I N 0.504 121.100 120.570 0.044 0.000 2.603 165 I HA 0.485 4.660 4.170 0.009 0.000 0.300 165 I C -0.868 175.318 176.117 0.115 0.000 1.017 165 I CA -0.460 60.890 61.300 0.083 0.000 1.098 165 I CB 1.941 39.987 38.000 0.077 0.000 1.279 165 I HN 0.480 nan 8.210 nan 0.000 0.437 166 I N 4.182 124.823 120.570 0.118 0.000 2.569 166 I HA 0.666 4.841 4.170 0.009 0.000 0.296 166 I C -0.368 175.806 176.117 0.095 0.000 1.028 166 I CA -0.585 60.778 61.300 0.106 0.000 1.082 166 I CB 2.071 40.123 38.000 0.086 0.000 1.264 166 I HN 0.584 nan 8.210 nan 0.000 0.429 167 A N 5.134 127.998 122.820 0.073 0.000 2.353 167 A HA 0.492 4.817 4.320 0.009 0.000 0.299 167 A C -1.492 176.102 177.584 0.017 0.000 1.089 167 A CA -0.395 51.678 52.037 0.060 0.000 0.736 167 A CB 0.741 19.767 19.000 0.044 0.000 1.195 167 A HN 0.616 nan 8.150 nan 0.000 0.447 168 Y N 2.172 122.425 120.300 -0.078 0.000 2.383 168 Y HA 0.437 4.992 4.550 0.008 0.000 0.344 168 Y C -0.023 175.813 175.900 -0.107 0.000 0.986 168 Y CA -0.263 57.786 58.100 -0.085 0.000 1.175 168 Y CB 0.727 39.115 38.460 -0.121 0.000 1.152 168 Y HN 0.671 nan 8.280 nan 0.000 0.511 169 E N 9.046 128.714 120.200 -0.886 0.000 2.055 169 E HA 0.206 4.562 4.350 0.009 0.000 0.274 169 E C -2.483 173.535 176.600 -0.969 0.000 0.949 169 E CA -2.245 53.662 56.400 -0.821 0.000 0.775 169 E CB 0.886 30.265 29.700 -0.536 0.000 1.097 169 E HN 0.473 nan 8.360 nan 0.000 0.404 170 P HA 0.093 nan 4.420 nan 0.000 0.244 170 P C 0.385 177.216 177.300 -0.781 0.000 1.769 170 P CA 0.051 62.693 63.100 -0.763 0.000 1.102 170 P CB -0.069 31.222 31.700 -0.682 0.000 1.937 171 I N 1.528 121.840 120.570 -0.430 0.000 2.335 171 I HA -0.203 3.973 4.170 0.009 0.000 0.251 171 I C 2.421 178.436 176.117 -0.170 0.000 1.129 171 I CA 1.271 62.413 61.300 -0.263 0.000 1.402 171 I CB -0.824 37.098 38.000 -0.131 0.000 1.069 171 I HN 0.322 nan 8.210 nan 0.000 0.424 172 W N 2.314 123.598 121.300 -0.026 0.000 2.321 172 W HA -0.055 4.609 4.660 0.008 0.000 0.306 172 W C 1.489 178.016 176.519 0.013 0.000 1.217 172 W CA 0.542 57.889 57.345 0.004 0.000 1.257 172 W CB -1.416 28.063 29.460 0.032 0.000 1.145 172 W HN 0.097 nan 8.180 nan 0.000 0.509 173 A N 1.374 123.861 122.820 -0.555 0.000 2.296 173 A HA 0.482 4.808 4.320 0.009 0.000 0.276 173 A C 0.401 177.845 177.584 -0.234 0.000 1.356 173 A CA 0.581 52.373 52.037 -0.409 0.000 0.825 173 A CB -0.081 18.425 19.000 -0.823 0.000 1.308 173 A HN 0.438 nan 8.150 nan 0.000 0.515 174 I N -2.116 118.358 120.570 -0.160 0.000 5.918 174 I HA -0.118 4.058 4.170 0.009 0.000 0.126 174 I C 0.975 177.070 176.117 -0.038 0.000 1.819 174 I CA 0.430 61.668 61.300 -0.103 0.000 2.037 174 I CB -1.628 36.303 38.000 -0.114 0.000 3.410 174 I HN 1.816 nan 8.210 nan 0.000 0.169 175 G N 3.614 112.401 108.800 -0.021 0.000 2.343 175 G HA2 -0.423 3.542 3.960 0.009 0.000 0.264 175 G HA3 -0.423 3.542 3.960 0.009 0.000 0.264 175 G C 0.812 175.722 174.900 0.017 0.000 0.989 175 G CA 1.458 46.559 45.100 0.001 0.000 0.627 175 G HN 1.312 nan 8.290 nan 0.000 0.549 176 T N -1.195 113.374 114.554 0.025 0.000 3.565 176 T HA 0.431 4.786 4.350 0.009 0.000 0.248 176 T C 2.271 177.009 174.700 0.064 0.000 1.033 176 T CA 1.285 63.413 62.100 0.047 0.000 0.952 176 T CB -0.450 68.456 68.868 0.064 0.000 1.072 176 T HN 2.225 nan 8.240 nan 0.000 0.609 177 G N 1.187 110.019 108.800 0.052 0.000 2.322 177 G HA2 -0.301 3.664 3.960 0.009 0.000 0.264 177 G HA3 -0.301 3.664 3.960 0.009 0.000 0.264 177 G C 0.235 175.187 174.900 0.086 0.000 0.992 177 G CA 0.385 45.521 45.100 0.059 0.000 0.624 177 G HN 0.638 nan 8.290 nan 0.000 0.543 178 K N 0.988 121.458 120.400 0.117 0.000 2.185 178 K HA 0.797 5.122 4.320 0.009 0.000 0.271 178 K C 0.313 177.008 176.600 0.158 0.000 1.013 178 K CA 0.350 56.756 56.287 0.199 0.000 0.943 178 K CB 1.487 34.192 32.500 0.342 0.000 0.998 178 K HN 0.939 nan 8.250 nan 0.000 0.468 179 A N 0.801 123.763 122.820 0.236 0.000 2.475 179 A HA 0.757 5.082 4.320 0.009 0.000 0.301 179 A C -1.116 176.651 177.584 0.305 0.000 1.059 179 A CA -0.687 51.450 52.037 0.166 0.000 0.710 179 A CB 1.581 20.660 19.000 0.131 0.000 1.288 179 A HN 0.629 nan 8.150 nan 0.000 0.408 180 A N 0.911 123.850 122.820 0.199 0.000 2.312 180 A HA 0.850 5.175 4.320 0.009 0.000 0.328 180 A C 0.461 178.208 177.584 0.272 0.000 1.158 180 A CA 0.222 52.476 52.037 0.361 0.000 0.821 180 A CB 0.532 19.709 19.000 0.294 0.000 1.170 180 A HN 1.811 nan 8.150 nan 0.000 0.490 181 T N -1.909 112.771 114.554 0.209 0.000 2.938 181 T HA 0.610 4.965 4.350 0.009 0.000 0.285 181 T C 1.083 175.738 174.700 -0.074 0.000 1.028 181 T CA 0.022 62.153 62.100 0.052 0.000 1.005 181 T CB 1.400 70.272 68.868 0.006 0.000 1.157 181 T HN 1.279 nan 8.240 nan 0.000 0.550 182 A N 0.132 122.690 122.820 -0.437 0.000 2.070 182 A HA -0.016 4.309 4.320 0.009 0.000 0.220 182 A C 2.150 179.579 177.584 -0.259 0.000 1.159 182 A CA 1.009 52.667 52.037 -0.632 0.000 0.656 182 A CB -0.768 17.704 19.000 -0.880 0.000 0.800 182 A HN 0.840 nan 8.150 nan 0.000 0.453 183 E N 0.499 120.604 120.200 -0.157 0.000 2.076 183 E HA -0.125 4.230 4.350 0.009 0.000 0.190 183 E C 1.323 177.909 176.600 -0.022 0.000 0.979 183 E CA 1.114 57.466 56.400 -0.080 0.000 0.807 183 E CB -0.438 29.227 29.700 -0.059 0.000 0.761 183 E HN 0.548 nan 8.360 nan 0.000 0.454 184 D N 1.275 121.693 120.400 0.031 0.000 2.087 184 D HA -0.133 4.512 4.640 0.009 0.000 0.192 184 D C 1.929 178.301 176.300 0.119 0.000 0.993 184 D CA 1.793 55.860 54.000 0.112 0.000 0.828 184 D CB -0.454 40.496 40.800 0.250 0.000 0.968 184 D HN 0.136 nan 8.370 nan 0.000 0.448 185 A N 0.758 123.637 122.820 0.098 0.000 1.884 185 A HA -0.313 4.012 4.320 0.009 0.000 0.219 185 A C 2.187 179.775 177.584 0.006 0.000 1.197 185 A CA 2.703 54.772 52.037 0.054 0.000 0.637 185 A CB -0.947 17.861 19.000 -0.320 0.000 0.827 185 A HN 0.264 nan 8.150 nan 0.000 0.450 186 Q N -0.129 119.625 119.800 -0.077 0.000 2.124 186 Q HA -0.170 4.175 4.340 0.009 0.000 0.202 186 Q C 2.149 178.157 176.000 0.013 0.000 0.977 186 Q CA 2.056 57.822 55.803 -0.061 0.000 0.850 186 Q CB -0.362 28.331 28.738 -0.074 0.000 0.901 186 Q HN 0.663 nan 8.270 nan 0.000 0.429 187 R N 0.069 120.576 120.500 0.012 0.000 2.088 187 R HA -0.168 4.177 4.340 0.009 0.000 0.232 187 R C 2.224 178.534 176.300 0.016 0.000 1.136 187 R CA 2.136 58.243 56.100 0.012 0.000 0.926 187 R CB -0.648 29.657 30.300 0.009 0.000 0.837 187 R HN 0.459 nan 8.270 nan 0.000 0.429 188 I N 0.073 120.647 120.570 0.007 0.000 2.151 188 I HA -0.326 3.849 4.170 0.009 0.000 0.243 188 I C 2.421 178.513 176.117 -0.042 0.000 1.080 188 I CA 1.659 62.908 61.300 -0.084 0.000 1.339 188 I CB -0.713 37.133 38.000 -0.257 0.000 1.039 188 I HN 0.402 nan 8.210 nan 0.000 0.409 189 H N 0.347 119.363 119.070 -0.091 0.000 2.489 189 H HA -0.061 4.500 4.556 0.009 0.000 0.293 189 H C 2.302 177.633 175.328 0.005 0.000 1.066 189 H CA 0.975 57.014 56.048 -0.015 0.000 1.305 189 H CB 0.221 30.021 29.762 0.063 0.000 1.386 189 H HN 0.418 nan 8.280 nan 0.000 0.551 190 A N 0.983 123.877 122.820 0.123 0.000 1.930 190 A HA -0.122 4.204 4.320 0.009 0.000 0.215 190 A C 2.313 179.928 177.584 0.052 0.000 1.176 190 A CA 0.671 52.754 52.037 0.076 0.000 0.632 190 A CB -0.109 18.920 19.000 0.049 0.000 0.819 190 A HN 0.371 nan 8.150 nan 0.000 0.445 191 Q N -0.232 119.585 119.800 0.028 0.000 2.050 191 Q HA -0.133 4.212 4.340 0.009 0.000 0.202 191 Q C 2.114 178.136 176.000 0.037 0.000 0.980 191 Q CA 1.520 57.336 55.803 0.020 0.000 0.840 191 Q CB -0.405 28.326 28.738 -0.012 0.000 0.898 191 Q HN 0.728 nan 8.270 nan 0.000 0.424 192 I N 0.655 121.228 120.570 0.005 0.000 2.142 192 I HA -0.289 3.887 4.170 0.009 0.000 0.240 192 I C 2.789 178.953 176.117 0.078 0.000 1.078 192 I CA 1.239 62.547 61.300 0.014 0.000 1.343 192 I CB -0.337 37.634 38.000 -0.049 0.000 1.046 192 I HN 0.129 nan 8.210 nan 0.000 0.405 193 R N 0.967 121.509 120.500 0.069 0.000 2.083 193 R HA -0.223 4.122 4.340 0.009 0.000 0.237 193 R C 2.385 178.728 176.300 0.071 0.000 1.137 193 R CA 1.764 57.909 56.100 0.076 0.000 0.951 193 R CB -0.343 30.006 30.300 0.082 0.000 0.851 193 R HN 0.407 nan 8.270 nan 0.000 0.434 194 A N 0.346 123.207 122.820 0.069 0.000 1.940 194 A HA -0.247 4.078 4.320 0.009 0.000 0.219 194 A C 2.108 179.728 177.584 0.058 0.000 1.176 194 A CA 1.740 53.810 52.037 0.054 0.000 0.631 194 A CB -1.018 18.012 19.000 0.050 0.000 0.814 194 A HN 0.591 nan 8.150 nan 0.000 0.446 195 H N -0.171 118.899 119.070 -0.001 0.000 2.421 195 H HA -0.043 4.518 4.556 0.008 0.000 0.298 195 H C 1.791 177.116 175.328 -0.005 0.000 1.087 195 H CA 1.813 57.858 56.048 -0.005 0.000 1.330 195 H CB -0.014 29.743 29.762 -0.010 0.000 1.388 195 H HN 0.519 nan 8.280 nan 0.000 0.526 196 I N 0.278 120.868 120.570 0.034 0.000 2.480 196 I HA -0.094 4.081 4.170 0.009 0.000 0.251 196 I C 2.843 178.938 176.117 -0.037 0.000 1.124 196 I CA 0.715 62.011 61.300 -0.006 0.000 1.444 196 I CB -0.343 37.690 38.000 0.054 0.000 1.098 196 I HN 0.162 nan 8.210 nan 0.000 0.428 197 A N 0.321 123.134 122.820 -0.013 0.000 2.125 197 A HA -0.223 4.102 4.320 0.009 0.000 0.219 197 A C 2.257 179.819 177.584 -0.036 0.000 1.156 197 A CA 1.470 53.500 52.037 -0.013 0.000 0.671 197 A CB -0.604 18.400 19.000 0.005 0.000 0.794 197 A HN 0.497 nan 8.150 nan 0.000 0.459 198 E N -0.193 119.962 120.200 -0.075 0.000 2.152 198 E HA -0.143 4.212 4.350 0.009 0.000 0.192 198 E C 1.463 178.010 176.600 -0.089 0.000 0.983 198 E CA 0.959 57.304 56.400 -0.091 0.000 0.818 198 E CB 0.068 29.678 29.700 -0.151 0.000 0.758 198 E HN 0.491 nan 8.360 nan 0.000 0.467 199 K N -0.329 120.010 120.400 -0.101 0.000 2.202 199 K HA 0.103 4.428 4.320 0.009 0.000 0.201 199 K C 0.797 177.372 176.600 -0.042 0.000 1.051 199 K CA 0.297 56.539 56.287 -0.074 0.000 0.977 199 K CB 0.949 33.399 32.500 -0.085 0.000 0.792 199 K HN -0.067 nan 8.250 nan 0.000 0.469 200 S N 0.220 115.900 115.700 -0.034 0.000 2.592 200 S HA 0.254 4.729 4.470 0.009 0.000 0.275 200 S C -0.352 174.244 174.600 -0.006 0.000 1.169 200 S CA -0.573 57.619 58.200 -0.014 0.000 0.958 200 S CB 1.875 65.071 63.200 -0.006 0.000 1.095 200 S HN 0.113 nan 8.310 nan 0.000 0.471 201 E N 2.688 122.888 120.200 -0.001 0.000 2.250 201 E HA 0.187 4.542 4.350 0.009 0.000 0.192 201 E C 2.063 178.672 176.600 0.015 0.000 0.986 201 E CA 0.938 57.342 56.400 0.007 0.000 0.849 201 E CB 0.006 29.710 29.700 0.006 0.000 0.797 201 E HN 0.750 nan 8.360 nan 0.000 0.482 202 A N 0.543 123.371 122.820 0.014 0.000 1.858 202 A HA -0.148 4.177 4.320 0.009 0.000 0.216 202 A C 2.374 179.973 177.584 0.025 0.000 1.190 202 A CA 1.202 53.250 52.037 0.018 0.000 0.617 202 A CB -0.770 18.239 19.000 0.015 0.000 0.827 202 A HN 0.125 nan 8.150 nan 0.000 0.443 203 V N 0.034 119.962 119.914 0.023 0.000 2.233 203 V HA -0.301 3.824 4.120 0.009 0.000 0.247 203 V C 3.108 179.225 176.094 0.039 0.000 1.050 203 V CA 2.215 64.533 62.300 0.031 0.000 1.010 203 V CB -1.417 30.422 31.823 0.027 0.000 0.637 203 V HN 0.640 nan 8.190 nan 0.000 0.444 204 A N 1.096 123.936 122.820 0.033 0.000 1.903 204 A HA -0.320 4.005 4.320 0.009 0.000 0.219 204 A C 2.234 179.848 177.584 0.050 0.000 1.191 204 A CA 2.650 54.712 52.037 0.042 0.000 0.638 204 A CB -0.629 18.391 19.000 0.033 0.000 0.823 204 A HN 0.771 nan 8.150 nan 0.000 0.451 205 K N -0.711 119.715 120.400 0.042 0.000 2.283 205 K HA -0.063 4.262 4.320 0.009 0.000 0.202 205 K C 1.279 177.910 176.600 0.053 0.000 1.048 205 K CA 1.665 57.980 56.287 0.046 0.000 0.948 205 K CB -0.407 32.115 32.500 0.036 0.000 0.742 205 K HN 0.598 nan 8.250 nan 0.000 0.458 206 N N 0.721 119.452 118.700 0.052 0.000 2.409 206 N HA -0.007 4.738 4.740 0.009 0.000 0.174 206 N C -0.124 175.428 175.510 0.069 0.000 1.037 206 N CA -0.073 53.011 53.050 0.057 0.000 0.898 206 N CB 0.683 39.198 38.487 0.048 0.000 1.010 206 N HN -0.029 nan 8.380 nan 0.000 0.445 207 V N 2.513 122.471 119.914 0.073 0.000 2.485 207 V HA 0.038 4.163 4.120 0.009 0.000 0.287 207 V C 0.010 176.165 176.094 0.102 0.000 1.022 207 V CA -0.121 62.230 62.300 0.085 0.000 1.067 207 V CB 0.463 32.337 31.823 0.085 0.000 0.967 207 V HN -0.140 nan 8.190 nan 0.000 0.479 208 V N 8.834 128.812 119.914 0.108 0.000 2.521 208 V HA 0.257 4.382 4.120 0.009 0.000 0.286 208 V C 0.413 176.595 176.094 0.146 0.000 1.034 208 V CA 0.179 62.556 62.300 0.129 0.000 1.045 208 V CB 0.959 32.858 31.823 0.128 0.000 0.974 208 V HN 0.699 nan 8.190 nan 0.000 0.480 209 I N 5.729 126.413 120.570 0.190 0.000 2.466 209 I HA 0.326 4.501 4.170 0.009 0.000 0.279 209 I C 0.057 176.384 176.117 0.350 0.000 1.033 209 I CA -0.402 61.025 61.300 0.211 0.000 1.123 209 I CB 1.341 39.465 38.000 0.207 0.000 1.237 209 I HN 0.654 nan 8.210 nan 0.000 0.460 210 Q N 3.911 123.890 119.800 0.298 0.000 2.312 210 Q HA 0.276 4.621 4.340 0.009 0.000 0.236 210 Q C -1.019 175.290 176.000 0.515 0.000 0.965 210 Q CA -0.490 55.535 55.803 0.371 0.000 0.894 210 Q CB 1.657 30.540 28.738 0.242 0.000 1.225 210 Q HN 0.465 nan 8.270 nan 0.000 0.478 211 Y N -0.315 120.227 120.300 0.403 0.000 2.328 211 Y HA 0.445 5.000 4.550 0.008 0.000 0.337 211 Y C 0.583 176.566 175.900 0.137 0.000 1.008 211 Y CA -0.775 57.545 58.100 0.366 0.000 1.129 211 Y CB 1.209 39.777 38.460 0.179 0.000 1.185 211 Y HN 0.732 nan 8.280 nan 0.000 0.476 212 G N 3.884 112.325 108.800 -0.598 0.000 3.434 212 G HA2 0.287 4.252 3.960 0.009 0.000 0.258 212 G HA3 0.287 4.252 3.960 0.009 0.000 0.258 212 G C 0.527 174.941 174.900 -0.809 0.000 1.128 212 G CA 0.162 44.921 45.100 -0.567 0.000 0.792 212 G HN 0.981 nan 8.290 nan 0.000 0.539 213 G N 0.016 107.869 108.800 -1.578 0.000 2.508 213 G HA2 0.354 4.319 3.960 0.009 0.000 0.278 213 G HA3 0.354 4.319 3.960 0.009 0.000 0.278 213 G C 0.186 174.842 174.900 -0.406 0.000 1.389 213 G CA -0.082 44.504 45.100 -0.858 0.000 1.050 213 G HN 0.245 nan 8.290 nan 0.000 0.522 214 S N -0.839 114.758 115.700 -0.172 0.000 2.414 214 S HA 0.388 4.863 4.470 0.009 0.000 0.290 214 S C -0.257 174.320 174.600 -0.040 0.000 1.160 214 S CA -0.616 57.533 58.200 -0.084 0.000 1.069 214 S CB -0.387 62.785 63.200 -0.047 0.000 1.012 214 S HN 0.434 nan 8.310 nan 0.000 0.510 215 V N 6.797 126.678 119.914 -0.055 0.000 2.495 215 V HA 0.557 4.682 4.120 0.009 0.000 0.298 215 V C -0.125 175.987 176.094 0.030 0.000 1.031 215 V CA -0.811 61.458 62.300 -0.053 0.000 0.871 215 V CB 1.772 33.519 31.823 -0.126 0.000 0.988 215 V HN 0.826 nan 8.190 nan 0.000 0.432 216 K N 3.872 124.305 120.400 0.056 0.000 2.395 216 K HA 0.522 4.847 4.320 0.009 0.000 0.245 216 K C -2.209 174.433 176.600 0.070 0.000 1.017 216 K CA -1.871 54.454 56.287 0.064 0.000 0.852 216 K CB 1.679 34.211 32.500 0.054 0.000 1.311 216 K HN 0.126 nan 8.250 nan 0.000 0.452 217 P HA -0.256 nan 4.420 nan 0.000 0.218 217 P C 0.184 177.515 177.300 0.053 0.000 1.154 217 P CA 1.566 64.702 63.100 0.060 0.000 0.872 217 P CB 0.155 31.882 31.700 0.046 0.000 0.790 218 E N -1.352 118.874 120.200 0.044 0.000 2.338 218 E HA 0.145 4.501 4.350 0.009 0.000 0.231 218 E C 0.175 176.796 176.600 0.036 0.000 1.231 218 E CA 0.000 56.420 56.400 0.033 0.000 1.490 218 E CB -0.904 28.810 29.700 0.023 0.000 1.360 218 E HN 0.382 nan 8.360 nan 0.000 0.435 219 N N 0.084 118.820 118.700 0.060 0.000 2.765 219 N HA 0.127 4.873 4.740 0.009 0.000 0.256 219 N C 1.560 177.126 175.510 0.092 0.000 0.985 219 N CA 0.400 53.518 53.050 0.114 0.000 0.980 219 N CB -0.029 38.605 38.487 0.246 0.000 1.701 219 N HN 0.131 nan 8.380 nan 0.000 0.683 220 A N 1.683 124.527 122.820 0.040 0.000 1.913 220 A HA -0.352 3.973 4.320 0.009 0.000 0.236 220 A C 2.157 179.611 177.584 -0.216 0.000 1.760 220 A CA 2.832 54.784 52.037 -0.142 0.000 0.740 220 A CB -1.341 17.727 19.000 0.113 0.000 0.847 220 A HN 0.450 nan 8.150 nan 0.000 0.508 221 A N -1.517 121.306 122.820 0.006 0.000 2.067 221 A HA 0.370 4.695 4.320 0.009 0.000 0.217 221 A C 2.402 179.954 177.584 -0.053 0.000 1.156 221 A CA 1.697 53.763 52.037 0.049 0.000 0.683 221 A CB -0.797 18.243 19.000 0.068 0.000 0.808 221 A HN 1.357 nan 8.150 nan 0.000 0.455 222 A N -1.168 121.566 122.820 -0.144 0.000 1.930 222 A HA -0.001 4.324 4.320 0.009 0.000 0.217 222 A C 2.024 179.380 177.584 -0.380 0.000 1.175 222 A CA 1.384 53.265 52.037 -0.261 0.000 0.627 222 A CB -0.638 18.152 19.000 -0.350 0.000 0.815 222 A HN 0.543 nan 8.150 nan 0.000 0.443 223 Y N -1.338 118.766 120.300 -0.326 0.000 2.176 223 Y HA -0.044 4.511 4.550 0.009 0.000 0.291 223 Y C 1.845 177.568 175.900 -0.295 0.000 1.122 223 Y CA 1.298 59.141 58.100 -0.428 0.000 1.128 223 Y CB -0.614 37.447 38.460 -0.665 0.000 1.005 223 Y HN 0.309 nan 8.280 nan 0.000 0.509 224 F N -0.414 119.610 119.950 0.123 0.000 2.664 224 F HA -0.017 4.515 4.527 0.009 0.000 0.297 224 F C 2.034 177.839 175.800 0.008 0.000 1.164 224 F CA 0.329 58.363 58.000 0.055 0.000 1.472 224 F CB -1.354 37.674 39.000 0.047 0.000 1.108 224 F HN 0.034 nan 8.300 nan 0.000 0.596 225 A N -1.322 121.556 122.820 0.097 0.000 1.943 225 A HA -0.001 4.324 4.320 0.009 0.000 0.213 225 A C 1.429 179.020 177.584 0.012 0.000 1.181 225 A CA 0.135 52.193 52.037 0.034 0.000 0.653 225 A CB -0.239 18.745 19.000 -0.027 0.000 0.833 225 A HN 0.077 nan 8.150 nan 0.000 0.451 226 Q N 0.325 120.116 119.800 -0.014 0.000 2.315 226 Q HA 0.075 4.420 4.340 0.009 0.000 0.289 226 Q C -1.703 174.305 176.000 0.014 0.000 1.044 226 Q CA -1.579 54.208 55.803 -0.027 0.000 0.920 226 Q CB 0.258 28.951 28.738 -0.076 0.000 1.214 226 Q HN 0.333 nan 8.270 nan 0.000 0.392 227 P HA -0.105 nan 4.420 nan 0.000 0.223 227 P C -0.089 177.243 177.300 0.053 0.000 1.151 227 P CA 1.132 64.251 63.100 0.032 0.000 0.787 227 P CB 0.545 32.259 31.700 0.024 0.000 0.788 228 D N -0.607 119.823 120.400 0.050 0.000 2.398 228 D HA 0.174 4.819 4.640 0.009 0.000 0.210 228 D C 0.723 177.111 176.300 0.146 0.000 1.094 228 D CA 0.064 54.127 54.000 0.105 0.000 0.839 228 D CB 0.905 41.780 40.800 0.126 0.000 0.963 228 D HN 0.270 nan 8.370 nan 0.000 0.506 229 I N 2.078 122.665 120.570 0.029 0.000 2.297 229 I HA 0.084 4.259 4.170 0.009 0.000 0.291 229 I C 0.108 176.349 176.117 0.208 0.000 1.033 229 I CA -0.211 61.099 61.300 0.017 0.000 1.253 229 I CB 1.241 39.196 38.000 -0.075 0.000 1.396 229 I HN -0.312 nan 8.210 nan 0.000 0.476 230 D N 5.458 126.013 120.400 0.258 0.000 2.424 230 D HA 0.357 5.002 4.640 0.009 0.000 0.220 230 D C 0.698 177.068 176.300 0.116 0.000 1.150 230 D CA 0.244 54.347 54.000 0.172 0.000 0.831 230 D CB 1.254 42.144 40.800 0.149 0.000 0.981 230 D HN 0.808 nan 8.370 nan 0.000 0.500 231 G N -0.192 108.742 108.800 0.222 0.000 2.352 231 G HA2 0.493 4.458 3.960 0.009 0.000 0.283 231 G HA3 0.493 4.458 3.960 0.009 0.000 0.283 231 G C -1.782 173.393 174.900 0.460 0.000 1.308 231 G CA -0.203 44.948 45.100 0.085 0.000 0.892 231 G HN 0.297 nan 8.290 nan 0.000 0.504 232 A N -1.164 121.863 122.820 0.345 0.000 2.549 232 A HA 0.783 5.108 4.320 0.009 0.000 0.297 232 A C -1.512 176.215 177.584 0.239 0.000 1.061 232 A CA -0.460 51.795 52.037 0.364 0.000 0.690 232 A CB 1.912 21.207 19.000 0.492 0.000 1.287 232 A HN 1.947 nan 8.150 nan 0.000 0.402 233 L N 2.912 124.226 121.223 0.151 0.000 2.272 233 L HA 0.573 4.919 4.340 0.009 0.000 0.284 233 L C -0.872 176.062 176.870 0.107 0.000 1.045 233 L CA -0.207 54.711 54.840 0.130 0.000 0.842 233 L CB 1.004 43.113 42.059 0.082 0.000 1.224 233 L HN 0.459 nan 8.230 nan 0.000 0.430 234 V N 5.508 125.535 119.914 0.187 0.000 2.465 234 V HA 0.536 4.661 4.120 0.009 0.000 0.279 234 V C 0.958 177.098 176.094 0.078 0.000 1.045 234 V CA 0.249 62.651 62.300 0.168 0.000 0.938 234 V CB 0.818 32.869 31.823 0.379 0.000 0.986 234 V HN 0.862 nan 8.190 nan 0.000 0.467 235 G N 3.084 111.909 108.800 0.041 0.000 2.722 235 G HA2 0.280 4.245 3.960 0.009 0.000 0.201 235 G HA3 0.280 4.245 3.960 0.009 0.000 0.201 235 G C 1.406 176.299 174.900 -0.011 0.000 1.926 235 G CA 0.505 45.615 45.100 0.015 0.000 0.872 235 G HN 0.891 nan 8.290 nan 0.000 0.581 236 G N 0.946 109.738 108.800 -0.014 0.000 2.469 236 G HA2 -0.024 3.941 3.960 0.009 0.000 0.219 236 G HA3 -0.024 3.941 3.960 0.009 0.000 0.219 236 G C 2.003 176.882 174.900 -0.035 0.000 1.150 236 G CA 1.944 47.025 45.100 -0.032 0.000 0.763 236 G HN 0.846 nan 8.290 nan 0.000 0.561 237 A N 0.915 123.748 122.820 0.020 0.000 2.070 237 A HA 0.296 4.621 4.320 0.009 0.000 0.220 237 A C 2.692 180.315 177.584 0.065 0.000 1.159 237 A CA 1.967 54.048 52.037 0.073 0.000 0.656 237 A CB -0.531 18.563 19.000 0.157 0.000 0.800 237 A HN 0.870 nan 8.150 nan 0.000 0.453 238 A N -1.085 121.679 122.820 -0.092 0.000 2.121 238 A HA 0.119 4.445 4.320 0.009 0.000 0.218 238 A C 1.609 178.870 177.584 -0.538 0.000 1.154 238 A CA 1.149 52.872 52.037 -0.523 0.000 0.679 238 A CB -0.278 18.408 19.000 -0.525 0.000 0.795 238 A HN 0.367 nan 8.150 nan 0.000 0.458 239 L N -0.678 120.318 121.223 -0.380 0.000 2.558 239 L HA 0.206 4.551 4.340 0.009 0.000 0.225 239 L C 0.115 176.796 176.870 -0.314 0.000 1.128 239 L CA 0.612 55.177 54.840 -0.458 0.000 0.868 239 L CB -0.616 41.246 42.059 -0.328 0.000 1.006 239 L HN 0.405 nan 8.230 nan 0.000 0.454 240 D N -1.573 118.725 120.400 -0.171 0.000 2.492 240 D HA 0.478 5.123 4.640 0.009 0.000 0.248 240 D C 1.093 177.392 176.300 -0.002 0.000 1.101 240 D CA 0.161 54.110 54.000 -0.085 0.000 0.840 240 D CB 1.655 42.431 40.800 -0.039 0.000 1.209 240 D HN 0.014 nan 8.370 nan 0.000 0.524 241 A N 4.607 127.417 122.820 -0.017 0.000 1.917 241 A HA -0.215 4.110 4.320 0.009 0.000 0.219 241 A C 1.980 179.607 177.584 0.071 0.000 1.182 241 A CA 1.263 53.328 52.037 0.047 0.000 0.633 241 A CB -0.326 18.680 19.000 0.010 0.000 0.819 241 A HN 0.536 nan 8.150 nan 0.000 0.448 242 K N 0.245 120.668 120.400 0.037 0.000 1.973 242 K HA -0.076 4.250 4.320 0.009 0.000 0.212 242 K C 2.356 178.984 176.600 0.047 0.000 1.047 242 K CA 1.652 57.958 56.287 0.032 0.000 0.937 242 K CB -1.037 31.473 32.500 0.016 0.000 0.721 242 K HN 0.513 nan 8.250 nan 0.000 0.440 243 S N 1.321 117.057 115.700 0.059 0.000 2.365 243 S HA -0.166 4.309 4.470 0.009 0.000 0.225 243 S C 1.856 176.528 174.600 0.120 0.000 1.039 243 S CA 1.366 59.613 58.200 0.078 0.000 1.033 243 S CB -0.482 62.765 63.200 0.080 0.000 0.887 243 S HN 0.263 nan 8.310 nan 0.000 0.447 244 F N 2.473 122.428 119.950 0.008 0.000 2.186 244 F HA 0.078 4.610 4.527 0.008 0.000 0.299 244 F C 2.383 178.208 175.800 0.042 0.000 1.090 244 F CA 0.531 58.549 58.000 0.029 0.000 1.307 244 F CB -0.813 38.197 39.000 0.017 0.000 1.019 244 F HN 0.173 nan 8.300 nan 0.000 0.489 245 A N 0.300 123.085 122.820 -0.057 0.000 1.898 245 A HA -0.024 4.302 4.320 0.009 0.000 0.216 245 A C 2.457 179.968 177.584 -0.120 0.000 1.181 245 A CA 1.665 53.631 52.037 -0.118 0.000 0.620 245 A CB -1.522 17.467 19.000 -0.018 0.000 0.819 245 A HN 0.453 nan 8.150 nan 0.000 0.442 246 A N 0.523 123.312 122.820 -0.052 0.000 1.849 246 A HA -0.208 4.118 4.320 0.009 0.000 0.217 246 A C 2.091 179.665 177.584 -0.016 0.000 1.202 246 A CA 1.822 53.849 52.037 -0.017 0.000 0.629 246 A CB -0.877 18.133 19.000 0.017 0.000 0.834 246 A HN 0.529 nan 8.150 nan 0.000 0.447 247 I N -0.265 120.294 120.570 -0.018 0.000 2.248 247 I HA -0.330 3.846 4.170 0.009 0.000 0.248 247 I C 2.896 178.994 176.117 -0.032 0.000 1.107 247 I CA 1.156 62.496 61.300 0.067 0.000 1.373 247 I CB -0.470 37.580 38.000 0.085 0.000 1.055 247 I HN 0.404 nan 8.210 nan 0.000 0.418 248 A N 1.045 123.713 122.820 -0.254 0.000 1.873 248 A HA -0.187 4.138 4.320 0.009 0.000 0.215 248 A C 2.347 179.822 177.584 -0.182 0.000 1.186 248 A CA 1.477 53.339 52.037 -0.292 0.000 0.616 248 A CB -0.386 18.398 19.000 -0.362 0.000 0.823 248 A HN 0.308 nan 8.150 nan 0.000 0.442 249 K N -0.120 120.212 120.400 -0.113 0.000 2.009 249 K HA -0.096 4.229 4.320 0.009 0.000 0.210 249 K C 2.348 178.927 176.600 -0.036 0.000 1.049 249 K CA 1.229 57.477 56.287 -0.066 0.000 0.929 249 K CB -0.432 32.047 32.500 -0.036 0.000 0.714 249 K HN 0.416 nan 8.250 nan 0.000 0.440 250 A N 1.676 124.512 122.820 0.028 0.000 1.903 250 A HA -0.247 4.079 4.320 0.009 0.000 0.219 250 A C 2.406 180.057 177.584 0.112 0.000 1.191 250 A CA 2.300 54.408 52.037 0.118 0.000 0.638 250 A CB -0.938 18.203 19.000 0.235 0.000 0.823 250 A HN 0.394 nan 8.150 nan 0.000 0.451 251 A N -0.613 122.166 122.820 -0.069 0.000 1.969 251 A HA 0.229 4.555 4.320 0.009 0.000 0.218 251 A C 2.471 179.895 177.584 -0.267 0.000 1.169 251 A CA 1.923 53.688 52.037 -0.453 0.000 0.635 251 A CB -0.915 17.301 19.000 -1.307 0.000 0.810 251 A HN 1.071 nan 8.150 nan 0.000 0.445 252 A N 0.996 123.695 122.820 -0.202 0.000 1.845 252 A HA -0.182 4.143 4.320 0.009 0.000 0.215 252 A C 1.954 179.474 177.584 -0.107 0.000 1.195 252 A CA 1.939 53.877 52.037 -0.166 0.000 0.616 252 A CB -0.706 18.220 19.000 -0.124 0.000 0.832 252 A HN 0.742 nan 8.150 nan 0.000 0.443 253 E N 0.062 120.227 120.200 -0.059 0.000 2.015 253 E HA 0.060 4.415 4.350 0.009 0.000 0.191 253 E C 2.030 178.621 176.600 -0.014 0.000 0.991 253 E CA 1.178 57.561 56.400 -0.029 0.000 0.802 253 E CB -0.744 28.951 29.700 -0.009 0.000 0.759 253 E HN 0.417 nan 8.360 nan 0.000 0.447 254 A N 0.916 123.745 122.820 0.014 0.000 2.009 254 A HA -0.197 4.129 4.320 0.009 0.000 0.222 254 A C 1.369 178.968 177.584 0.025 0.000 1.175 254 A CA 1.655 53.720 52.037 0.047 0.000 0.651 254 A CB -0.456 18.624 19.000 0.134 0.000 0.815 254 A HN 0.092 nan 8.150 nan 0.000 0.459 255 K N 0.000 120.390 120.400 -0.017 0.000 2.780 255 K HA 0.000 4.325 4.320 0.009 0.000 0.191 255 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 255 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 255 K HN 0.000 nan 8.250 nan 0.000 0.543